NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
3016 | 1d1e | 5215 | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 25 1HA ACE 25 7.816 12.314 -4.568 2 2H ACE 25 2HA ACE 25 8.772 13.049 -5.851 3 3H ACE 25 3HA ACE 25 9.552 12.007 -4.653 4 H ARG 25 H ARG 25 10.030 10.066 -5.508 5 HA ARG 25 HA ARG 25 8.192 8.883 -7.566 6 1HB ARG 25 2HB ARG 25 10.209 7.698 -8.390 7 2HB ARG 25 1HB ARG 25 10.404 9.433 -8.477 8 1HG ARG 25 2HG ARG 25 11.671 9.213 -6.161 9 2HG ARG 25 1HG ARG 25 11.572 7.482 -6.402 10 1HD ARG 25 2HD ARG 25 13.706 8.242 -7.165 11 2HD ARG 25 1HD ARG 25 12.794 7.750 -8.592 12 HE ARG 25 HE ARG 25 12.108 10.233 -8.737 13 1HH1 ARG 25 1HH2 ARG 25 15.185 9.221 -7.521 14 2HH1 ARG 25 2HH2 ARG 25 15.989 10.678 -7.933 15 1HH2 ARG 25 2HH1 ARG 25 13.085 12.145 -9.271 16 2HH2 ARG 25 1HH1 ARG 25 14.742 12.394 -8.942 17 H HIS 26 H HIS 26 7.694 8.782 -4.932 18 HA HIS 26 HA HIS 26 6.947 7.302 -3.293 19 1HB HIS 26 2HB HIS 26 8.022 5.072 -5.149 20 2HB HIS 26 1HB HIS 26 7.010 4.822 -3.746 21 HD1 HIS 26 HD1 HIS 26 6.817 6.751 -6.989 22 HD2 HIS 26 HD2 HIS 26 4.402 4.868 -4.186 23 HE1 HIS 26 HE1 HIS 26 4.447 6.815 -7.785 24 H TYR 27 H TYR 27 7.955 5.394 -1.910 25 HA TYR 27 HA TYR 27 10.851 5.925 -1.518 26 1HB TYR 27 2HB TYR 27 8.803 5.317 0.654 27 2HB TYR 27 1HB TYR 27 10.376 6.062 0.860 28 HD1 TYR 27 HD1 TYR 27 10.711 8.367 -0.505 29 HD2 TYR 27 HD2 TYR 27 6.922 6.773 0.622 30 HE1 TYR 27 HE1 TYR 27 9.690 10.580 -0.778 31 HE2 TYR 27 HE2 TYR 27 5.919 8.989 0.342 32 HH TYR 27 HH TYR 27 7.528 11.749 0.275 33 H LYS 28 H LYS 28 11.796 3.956 -2.011 34 HA LYS 28 HA LYS 28 10.110 1.572 -2.216 35 1HB LYS 28 2HB LYS 28 12.157 0.480 -3.016 36 2HB LYS 28 1HB LYS 28 11.944 1.989 -3.871 37 1HG LYS 28 2HG LYS 28 13.679 3.068 -2.542 38 2HG LYS 28 1HG LYS 28 13.702 1.741 -1.405 39 1HD LYS 28 2HD LYS 28 14.466 0.230 -3.340 40 2HD LYS 28 1HD LYS 28 14.605 1.680 -4.318 41 1HE LYS 28 2HE LYS 28 16.765 0.898 -3.147 42 2HE LYS 28 1HE LYS 28 16.337 2.589 -2.868 43 1HZ LYS 28 HZ LYS 28 15.387 1.923 -0.701 44 H ASN 29 H ASN 29 11.524 3.122 0.226 45 HA ASN 29 HA ASN 29 12.928 1.620 1.947 46 1HB ASN 29 2HB ASN 29 10.349 3.080 2.706 47 2HB ASN 29 1HB ASN 29 11.629 2.648 3.834 48 1HD2 ASN 29 1HD2 ASN 29 12.895 4.536 4.245 49 2HD2 ASN 29 2HD2 ASN 29 13.293 5.660 3.031 50 H LEU 30 H LEU 30 9.553 1.336 1.534 51 HA LEU 30 HA LEU 30 8.602 -0.583 3.180 52 1HB LEU 30 2HB LEU 30 8.157 -0.546 0.158 53 2HB LEU 30 1HB LEU 30 7.092 -1.313 1.315 54 HG LEU 30 HG LEU 30 7.751 1.690 1.456 55 1HD1 LEU 30 1HD1 LEU 30 5.601 2.074 0.318 56 2HD1 LEU 30 2HD1 LEU 30 5.387 0.344 0.092 57 3HD1 LEU 30 3HD1 LEU 30 6.692 1.186 -0.725 58 1HD2 LEU 30 1HD2 LEU 30 5.711 1.749 2.831 59 2HD2 LEU 30 2HD2 LEU 30 6.825 0.609 3.547 60 3HD2 LEU 30 3HD2 LEU 30 5.458 0.029 2.614 61 H ILE 31 H ILE 31 10.461 -1.283 0.347 62 HA ILE 31 HA ILE 31 10.680 -4.147 1.134 63 HB ILE 31 HB ILE 31 11.550 -2.774 -1.466 64 1HG1 ILE 31 2HG1 ILE 31 9.101 -2.547 -1.244 65 2HG1 ILE 31 1HG1 ILE 31 9.470 -3.709 -2.491 66 1HG2 ILE 31 1HG2 ILE 31 11.567 -5.074 -2.413 67 2HG2 ILE 31 2HG2 ILE 31 11.155 -5.733 -0.839 68 3HG2 ILE 31 3HG2 ILE 31 12.694 -4.933 -1.079 69 1HD1 ILE 31 1HD1 ILE 31 9.008 -5.585 -0.884 70 2HD1 ILE 31 2HD1 ILE 31 7.629 -4.526 -1.050 71 3HD1 ILE 31 3HD1 ILE 31 8.638 -4.419 0.372 72 H GLU 32 H GLU 32 12.459 -1.394 0.304 73 HA GLU 32 HA GLU 32 15.132 -2.159 0.444 74 1HB GLU 32 2HB GLU 32 14.077 0.318 0.329 75 2HB GLU 32 1HB GLU 32 14.397 0.284 2.062 76 1HG GLU 32 2HG GLU 32 16.432 1.194 1.275 77 2HG GLU 32 1HG GLU 32 16.851 -0.514 1.307 78 H ARG 33 H ARG 33 12.926 -1.852 3.114 79 HA ARG 33 HA ARG 33 15.044 -2.558 5.048 80 1HB ARG 33 2HB ARG 33 12.308 -1.327 5.286 81 2HB ARG 33 1HB ARG 33 12.852 -2.296 6.627 82 1HG ARG 33 2HG ARG 33 15.071 -0.751 6.372 83 2HG ARG 33 1HG ARG 33 13.939 0.315 5.562 84 1HD ARG 33 2HD ARG 33 12.459 0.326 7.563 85 2HD ARG 33 1HD ARG 33 13.504 -0.811 8.388 86 HE ARG 33 HE ARG 33 14.276 1.965 7.558 87 1HH1 ARG 33 1HH2 ARG 33 14.652 -0.698 9.807 88 2HH1 ARG 33 2HH2 ARG 33 15.703 0.168 10.831 89 1HH2 ARG 33 2HH1 ARG 33 15.658 3.081 8.911 90 2HH2 ARG 33 1HH1 ARG 33 16.307 2.336 10.308 91 H GLN 34 H GLN 34 12.010 -3.800 3.882 92 HA GLN 34 HA GLN 34 11.899 -6.041 5.693 93 1HB GLN 34 2HB GLN 34 10.759 -5.708 2.880 94 2HB GLN 34 1HB GLN 34 10.597 -7.221 3.751 95 1HG GLN 34 2HG GLN 34 9.674 -5.693 5.732 96 2HG GLN 34 1HG GLN 34 9.408 -4.519 4.451 97 1HE2 GLN 34 1HE2 GLN 34 7.943 -7.136 6.026 98 2HE2 GLN 34 2HE2 GLN 34 6.798 -7.488 4.821 99 H ARG 35 H ARG 35 13.824 -5.440 2.924 100 HA ARG 35 HA ARG 35 14.678 -8.290 2.782 101 1HB ARG 35 2HB ARG 35 14.427 -6.556 0.829 102 2HB ARG 35 1HB ARG 35 16.002 -5.979 1.340 103 1HG ARG 35 2HG ARG 35 16.839 -8.411 1.214 104 2HG ARG 35 1HG ARG 35 15.317 -8.815 0.446 105 1HD ARG 35 2HD ARG 35 15.946 -6.917 -1.282 106 2HD ARG 35 1HD ARG 35 17.527 -7.009 -0.561 107 HE ARG 35 HE ARG 35 17.723 -9.342 -1.176 108 1HH1 ARG 35 1HH2 ARG 35 15.012 -7.665 -2.560 109 2HH1 ARG 35 2HH2 ARG 35 14.784 -8.796 -3.820 110 1HH2 ARG 35 2HH1 ARG 35 17.460 -10.838 -2.817 111 2HH2 ARG 35 1HH1 ARG 35 16.213 -10.653 -3.964 112 H TYR 36 H TYR 36 15.032 -6.306 5.029 113 HA TYR 36 HA TYR 36 17.886 -6.890 5.557 114 1HB TYR 36 2HB TYR 36 17.337 -4.374 4.878 115 2HB TYR 36 1HB TYR 36 16.562 -4.281 6.454 116 HD1 TYR 36 HD1 TYR 36 19.701 -5.437 4.819 117 HD2 TYR 36 HD2 TYR 36 17.977 -3.816 8.363 118 HE1 TYR 36 HE1 TYR 36 21.919 -5.244 5.798 119 HE2 TYR 36 HE2 TYR 36 20.220 -3.623 9.347 120 HH TYR 36 HH TYR 36 23.084 -4.847 7.741 121 1HT TYR 36 1HT TYR 36 18.151 -6.484 8.144 122 2HT TYR 36 2HT TYR 36 16.863 -7.123 9.052 Start of MODEL 2 1 1H ACE 25 1HA ACE 25 2.251 -3.390 -4.366 2 2H ACE 25 2HA ACE 25 1.342 -3.006 -2.901 3 3H ACE 25 3HA ACE 25 2.236 -4.517 -3.004 4 H ARG 25 H ARG 25 4.153 -2.276 -4.465 5 HA ARG 25 HA ARG 25 5.566 -1.649 -1.892 6 1HB ARG 25 2HB ARG 25 7.668 -1.676 -3.290 7 2HB ARG 25 1HB ARG 25 6.899 -3.243 -3.099 8 1HG ARG 25 2HG ARG 25 5.965 -3.144 -5.355 9 2HG ARG 25 1HG ARG 25 6.395 -1.447 -5.524 10 1HD ARG 25 2HD ARG 25 8.776 -1.976 -5.493 11 2HD ARG 25 1HD ARG 25 8.427 -3.652 -5.090 12 HE ARG 25 HE ARG 25 7.518 -2.338 -7.641 13 1HH1 ARG 25 1HH2 ARG 25 8.964 -5.039 -6.010 14 2HH1 ARG 25 2HH2 ARG 25 9.093 -6.003 -7.414 15 1HH2 ARG 25 2HH1 ARG 25 7.675 -3.550 -9.492 16 2HH2 ARG 25 1HH1 ARG 25 8.340 -5.120 -9.441 17 H HIS 26 H HIS 26 3.844 0.111 -2.353 18 HA HIS 26 HA HIS 26 3.824 2.168 -4.067 19 1HB HIS 26 2HB HIS 26 3.924 2.556 -1.039 20 2HB HIS 26 1HB HIS 26 3.224 3.680 -2.192 21 HD1 HIS 26 HD1 HIS 26 1.374 2.293 -3.849 22 HD2 HIS 26 HD2 HIS 26 2.083 0.941 0.023 23 HE1 HIS 26 HE1 HIS 26 -0.524 0.855 -3.124 24 H TYR 27 H TYR 27 6.346 2.058 -1.582 25 HA TYR 27 HA TYR 27 7.857 4.114 -3.106 26 1HB TYR 27 2HB TYR 27 6.852 4.223 -0.396 27 2HB TYR 27 1HB TYR 27 8.583 4.079 -0.256 28 HD1 TYR 27 HD1 TYR 27 6.176 5.877 -2.514 29 HD2 TYR 27 HD2 TYR 27 9.674 6.147 -0.091 30 HE1 TYR 27 HE1 TYR 27 6.366 8.246 -3.046 31 HE2 TYR 27 HE2 TYR 27 9.857 8.519 -0.634 32 HH TYR 27 HH TYR 27 7.364 10.269 -2.206 33 H LYS 28 H LYS 28 10.110 4.005 -1.620 34 HA LYS 28 HA LYS 28 11.328 1.493 -2.598 35 1HB LYS 28 2HB LYS 28 12.467 3.663 -3.051 36 2HB LYS 28 1HB LYS 28 12.623 3.985 -1.340 37 1HG LYS 28 2HG LYS 28 13.909 1.660 -1.291 38 2HG LYS 28 1HG LYS 28 14.012 1.874 -3.028 39 1HD LYS 28 2HD LYS 28 15.118 4.056 -2.716 40 2HD LYS 28 1HD LYS 28 14.992 3.901 -0.975 41 1HE LYS 28 2HE LYS 28 16.677 2.232 -2.877 42 2HE LYS 28 1HE LYS 28 17.216 3.182 -1.499 43 1HZ LYS 28 HZ LYS 28 15.680 0.634 -1.338 44 H ASN 29 H ASN 29 11.920 3.313 0.440 45 HA ASN 29 HA ASN 29 12.947 1.602 2.153 46 1HB ASN 29 2HB ASN 29 10.495 3.317 2.658 47 2HB ASN 29 1HB ASN 29 11.167 2.350 3.961 48 1HD2 ASN 29 1HD2 ASN 29 12.749 3.507 5.163 49 2HD2 ASN 29 2HD2 ASN 29 13.712 4.726 4.473 50 H LEU 30 H LEU 30 9.589 1.360 1.526 51 HA LEU 30 HA LEU 30 8.558 -0.617 3.028 52 1HB LEU 30 2HB LEU 30 8.271 -0.289 0.019 53 2HB LEU 30 1HB LEU 30 7.391 -1.528 0.879 54 HG LEU 30 HG LEU 30 6.375 0.209 2.347 55 1HD1 LEU 30 1HD1 LEU 30 8.031 2.023 2.178 56 2HD1 LEU 30 2HD1 LEU 30 6.486 2.606 1.626 57 3HD1 LEU 30 3HD1 LEU 30 7.719 2.173 0.450 58 1HD2 LEU 30 1HD2 LEU 30 5.178 -0.637 0.390 59 2HD2 LEU 30 2HD2 LEU 30 5.975 0.522 -0.650 60 3HD2 LEU 30 3HD2 LEU 30 4.824 1.072 0.567 61 H ILE 31 H ILE 31 10.590 -1.242 0.297 62 HA ILE 31 HA ILE 31 10.731 -4.129 1.078 63 HB ILE 31 HB ILE 31 11.715 -2.768 -1.482 64 1HG1 ILE 31 2HG1 ILE 31 9.248 -2.678 -1.324 65 2HG1 ILE 31 1HG1 ILE 31 9.763 -3.739 -2.610 66 1HG2 ILE 31 1HG2 ILE 31 11.456 -5.737 -0.815 67 2HG2 ILE 31 2HG2 ILE 31 12.956 -4.857 -1.011 68 3HG2 ILE 31 3HG2 ILE 31 11.896 -5.082 -2.387 69 1HD1 ILE 31 1HD1 ILE 31 9.329 -5.737 -1.142 70 2HD1 ILE 31 2HD1 ILE 31 7.898 -4.747 -1.317 71 3HD1 ILE 31 3HD1 ILE 31 8.830 -4.663 0.157 72 H GLU 32 H GLU 32 12.694 -1.515 0.191 73 HA GLU 32 HA GLU 32 15.284 -2.483 0.538 74 1HB GLU 32 2HB GLU 32 14.541 -0.087 -0.125 75 2HB GLU 32 1HB GLU 32 14.426 0.248 1.586 76 1HG GLU 32 2HG GLU 32 16.789 0.009 1.941 77 2HG GLU 32 1HG GLU 32 17.021 -0.857 0.432 78 H ARG 33 H ARG 33 12.960 -1.870 2.958 79 HA ARG 33 HA ARG 33 14.892 -2.396 5.139 80 1HB ARG 33 2HB ARG 33 13.418 -0.362 5.304 81 2HB ARG 33 1HB ARG 33 12.001 -1.402 5.283 82 1HG ARG 33 2HG ARG 33 12.700 -2.486 7.372 83 2HG ARG 33 1HG ARG 33 14.237 -1.654 7.355 84 1HD ARG 33 2HD ARG 33 13.079 0.513 7.714 85 2HD ARG 33 1HD ARG 33 11.509 -0.293 7.696 86 HE ARG 33 HE ARG 33 12.291 -1.675 9.603 87 1HH1 ARG 33 1HH2 ARG 33 13.883 1.409 9.124 88 2HH1 ARG 33 2HH2 ARG 33 14.417 1.501 10.740 89 1HH2 ARG 33 2HH1 ARG 33 12.955 -1.540 11.657 90 2HH2 ARG 33 1HH1 ARG 33 13.862 -0.200 12.229 91 H GLN 34 H GLN 34 12.286 -3.991 3.526 92 HA GLN 34 HA GLN 34 11.807 -5.890 5.754 93 1HB GLN 34 2HB GLN 34 11.026 -6.145 2.784 94 2HB GLN 34 1HB GLN 34 10.633 -7.334 3.995 95 1HG GLN 34 2HG GLN 34 9.652 -4.740 4.920 96 2HG GLN 34 1HG GLN 34 9.119 -5.043 3.276 97 1HE2 GLN 34 1HE2 GLN 34 8.147 -5.635 6.441 98 2HE2 GLN 34 2HE2 GLN 34 7.145 -6.972 6.107 99 H ARG 35 H ARG 35 13.496 -5.976 2.647 100 HA ARG 35 HA ARG 35 14.866 -8.487 3.561 101 1HB ARG 35 2HB ARG 35 14.912 -7.124 0.873 102 2HB ARG 35 1HB ARG 35 15.584 -8.695 1.249 103 1HG ARG 35 2HG ARG 35 13.115 -9.288 2.076 104 2HG ARG 35 1HG ARG 35 12.619 -7.914 1.124 105 1HD ARG 35 2HD ARG 35 13.996 -10.444 0.108 106 2HD ARG 35 1HD ARG 35 12.355 -9.952 -0.194 107 HE ARG 35 HE ARG 35 13.139 -8.057 -1.518 108 1HH1 ARG 35 1HH2 ARG 35 15.487 -10.513 -0.839 109 2HH1 ARG 35 2HH2 ARG 35 16.498 -10.120 -2.156 110 1HH2 ARG 35 2HH1 ARG 35 14.406 -7.508 -3.245 111 2HH2 ARG 35 1HH1 ARG 35 15.874 -8.340 -3.548 112 H TYR 36 H TYR 36 15.631 -6.841 5.051 113 HA TYR 36 HA TYR 36 18.281 -5.742 4.166 114 1HB TYR 36 2HB TYR 36 16.520 -3.956 4.810 115 2HB TYR 36 1HB TYR 36 16.542 -4.597 6.440 116 HD1 TYR 36 HD1 TYR 36 18.648 -3.096 3.792 117 HD2 TYR 36 HD2 TYR 36 18.375 -3.993 7.944 118 HE1 TYR 36 HE1 TYR 36 20.656 -1.774 4.205 119 HE2 TYR 36 HE2 TYR 36 20.397 -2.658 8.354 120 HH TYR 36 HH TYR 36 22.290 -1.269 5.755 121 1HT TYR 36 1HT TYR 36 19.833 -5.684 6.255 122 2HT TYR 36 2HT TYR 36 19.666 -7.027 7.287 Start of MODEL 3 1 1H ACE 25 1HA ACE 25 8.817 14.194 -7.278 2 2H ACE 25 2HA ACE 25 7.977 13.371 -8.597 3 3H ACE 25 3HA ACE 25 9.399 14.359 -8.944 4 H ARG 25 H ARG 25 9.999 12.809 -6.100 5 HA ARG 25 HA ARG 25 11.276 10.497 -7.503 6 1HB ARG 25 2HB ARG 25 12.924 12.235 -6.653 7 2HB ARG 25 1HB ARG 25 12.269 12.033 -5.040 8 1HG ARG 25 2HG ARG 25 13.132 9.486 -6.395 9 2HG ARG 25 1HG ARG 25 14.425 10.595 -6.037 10 1HD ARG 25 2HD ARG 25 12.412 9.887 -3.882 11 2HD ARG 25 1HD ARG 25 13.732 8.818 -4.216 12 HE ARG 25 HE ARG 25 13.964 11.713 -3.411 13 1HH1 ARG 25 1HH2 ARG 25 15.354 8.535 -3.584 14 2HH1 ARG 25 2HH2 ARG 25 16.742 8.934 -2.664 15 1HH2 ARG 25 2HH1 ARG 25 15.773 12.266 -2.197 16 2HH2 ARG 25 1HH1 ARG 25 16.977 11.101 -1.847 17 H HIS 26 H HIS 26 10.687 8.588 -6.692 18 HA HIS 26 HA HIS 26 8.765 8.551 -4.463 19 1HB HIS 26 2HB HIS 26 8.320 7.355 -6.720 20 2HB HIS 26 1HB HIS 26 9.542 6.188 -6.236 21 HD1 HIS 26 HD1 HIS 26 6.411 7.701 -4.737 22 HD2 HIS 26 HD2 HIS 26 8.562 4.134 -4.793 23 HE1 HIS 26 HE1 HIS 26 5.187 5.986 -3.412 24 H TYR 27 H TYR 27 8.942 6.296 -3.136 25 HA TYR 27 HA TYR 27 11.732 5.941 -2.263 26 1HB TYR 27 2HB TYR 27 10.639 5.766 0.110 27 2HB TYR 27 1HB TYR 27 10.799 7.364 -0.587 28 HD1 TYR 27 HD1 TYR 27 8.786 8.436 -1.692 29 HD2 TYR 27 HD2 TYR 27 8.422 4.847 0.572 30 HE1 TYR 27 HE1 TYR 27 6.365 8.788 -1.510 31 HE2 TYR 27 HE2 TYR 27 6.004 5.219 0.748 32 HH TYR 27 HH TYR 27 4.220 6.603 -0.834 33 H LYS 28 H LYS 28 12.287 3.922 -1.937 34 HA LYS 28 HA LYS 28 10.334 1.747 -2.438 35 1HB LYS 28 2HB LYS 28 12.329 0.413 -2.952 36 2HB LYS 28 1HB LYS 28 12.314 1.870 -3.912 37 1HG LYS 28 2HG LYS 28 13.963 2.893 -2.245 38 2HG LYS 28 1HG LYS 28 13.974 1.367 -1.392 39 1HD LYS 28 2HD LYS 28 14.680 0.315 -3.666 40 2HD LYS 28 1HD LYS 28 14.950 1.962 -4.211 41 1HE LYS 28 2HE LYS 28 17.042 0.913 -3.312 42 2HE LYS 28 1HE LYS 28 16.586 2.322 -2.352 43 1HZ LYS 28 HZ LYS 28 15.849 -0.490 -1.594 44 H ASN 29 H ASN 29 11.834 3.189 0.111 45 HA ASN 29 HA ASN 29 12.828 1.686 2.021 46 1HB ASN 29 2HB ASN 29 11.717 3.934 2.437 47 2HB ASN 29 1HB ASN 29 10.179 3.103 2.594 48 1HD2 ASN 29 1HD2 ASN 29 12.795 4.238 4.396 49 2HD2 ASN 29 2HD2 ASN 29 12.560 3.264 5.762 50 H LEU 30 H LEU 30 9.403 1.438 1.804 51 HA LEU 30 HA LEU 30 8.609 -0.499 3.441 52 1HB LEU 30 2HB LEU 30 7.855 -0.623 0.493 53 2HB LEU 30 1HB LEU 30 6.935 -1.282 1.818 54 HG LEU 30 HG LEU 30 7.100 1.333 2.667 55 1HD1 LEU 30 1HD1 LEU 30 6.733 2.812 0.690 56 2HD1 LEU 30 2HD1 LEU 30 6.966 1.453 -0.388 57 3HD1 LEU 30 3HD1 LEU 30 8.311 2.069 0.535 58 1HD2 LEU 30 1HD2 LEU 30 5.051 0.210 0.711 59 2HD2 LEU 30 2HD2 LEU 30 4.806 1.596 1.761 60 3HD2 LEU 30 3HD2 LEU 30 5.021 0.003 2.453 61 H ILE 31 H ILE 31 10.315 -1.250 0.534 62 HA ILE 31 HA ILE 31 10.411 -4.149 1.247 63 HB ILE 31 HB ILE 31 11.290 -2.791 -1.333 64 1HG1 ILE 31 2HG1 ILE 31 8.860 -2.494 -1.042 65 2HG1 ILE 31 1HG1 ILE 31 9.187 -3.613 -2.341 66 1HG2 ILE 31 1HG2 ILE 31 11.214 -5.098 -2.278 67 2HG2 ILE 31 2HG2 ILE 31 10.814 -5.740 -0.693 68 3HG2 ILE 31 3HG2 ILE 31 12.372 -4.996 -0.964 69 1HD1 ILE 31 1HD1 ILE 31 8.355 -4.421 0.494 70 2HD1 ILE 31 2HD1 ILE 31 8.711 -5.535 -0.813 71 3HD1 ILE 31 3HD1 ILE 31 7.346 -4.453 -0.933 72 H GLU 32 H GLU 32 12.313 -1.471 0.508 73 HA GLU 32 HA GLU 32 14.922 -2.622 0.537 74 1HB GLU 32 2HB GLU 32 14.222 -0.252 -0.111 75 2HB GLU 32 1HB GLU 32 14.222 0.131 1.599 76 1HG GLU 32 2HG GLU 32 16.575 0.087 1.762 77 2HG GLU 32 1HG GLU 32 16.742 -1.140 0.504 78 H ARG 33 H ARG 33 12.796 -1.776 3.135 79 HA ARG 33 HA ARG 33 14.908 -2.441 5.142 80 1HB ARG 33 2HB ARG 33 13.454 -0.321 5.237 81 2HB ARG 33 1HB ARG 33 12.089 -1.338 5.603 82 1HG ARG 33 2HG ARG 33 14.399 -1.987 7.343 83 2HG ARG 33 1HG ARG 33 14.021 -0.285 7.441 84 1HD ARG 33 2HD ARG 33 12.051 -2.581 7.872 85 2HD ARG 33 1HD ARG 33 12.799 -1.626 9.118 86 HE ARG 33 HE ARG 33 11.671 0.382 8.303 87 1HH1 ARG 33 1HH2 ARG 33 10.458 -2.611 7.092 88 2HH1 ARG 33 2HH2 ARG 33 8.894 -2.009 6.740 89 1HH2 ARG 33 2HH1 ARG 33 9.647 1.263 7.839 90 2HH2 ARG 33 1HH1 ARG 33 8.446 0.270 7.153 91 H GLN 34 H GLN 34 12.892 -4.031 3.315 92 HA GLN 34 HA GLN 34 11.779 -5.979 5.262 93 1HB GLN 34 2HB GLN 34 10.397 -5.189 3.225 94 2HB GLN 34 1HB GLN 34 11.575 -5.965 2.180 95 1HG GLN 34 2HG GLN 34 11.076 -8.164 3.116 96 2HG GLN 34 1HG GLN 34 9.957 -7.455 4.273 97 1HE2 GLN 34 1HE2 GLN 34 7.852 -7.870 3.527 98 2HE2 GLN 34 2HE2 GLN 34 7.372 -7.792 1.897 99 H ARG 35 H ARG 35 13.920 -5.750 2.515 100 HA ARG 35 HA ARG 35 15.016 -8.429 2.746 101 1HB ARG 35 2HB ARG 35 14.962 -7.119 0.586 102 2HB ARG 35 1HB ARG 35 16.053 -5.938 1.290 103 1HG ARG 35 2HG ARG 35 17.876 -7.488 1.379 104 2HG ARG 35 1HG ARG 35 16.858 -8.873 1.053 105 1HD ARG 35 2HD ARG 35 17.485 -6.614 -0.944 106 2HD ARG 35 1HD ARG 35 18.188 -8.205 -0.928 107 HE ARG 35 HE ARG 35 16.086 -9.212 -1.503 108 1HH1 ARG 35 1HH2 ARG 35 16.034 -5.767 -1.543 109 2HH1 ARG 35 2HH2 ARG 35 14.688 -5.637 -2.585 110 1HH2 ARG 35 2HH1 ARG 35 14.305 -9.146 -2.817 111 2HH2 ARG 35 1HH1 ARG 35 13.634 -7.655 -3.306 112 H TYR 36 H TYR 36 15.401 -5.704 4.449 113 HA TYR 36 HA TYR 36 17.873 -6.618 5.821 114 1HB TYR 36 2HB TYR 36 17.158 -3.839 4.790 115 2HB TYR 36 1HB TYR 36 18.146 -3.971 6.240 116 HD1 TYR 36 HD1 TYR 36 20.129 -5.687 6.102 117 HD2 TYR 36 HD2 TYR 36 18.300 -3.931 2.682 118 HE1 TYR 36 HE1 TYR 36 22.116 -6.195 4.803 119 HE2 TYR 36 HE2 TYR 36 20.321 -4.445 1.363 120 HH TYR 36 HH TYR 36 23.234 -5.768 2.834 121 1HT TYR 36 1HT TYR 36 15.854 -7.632 6.953 122 2HT TYR 36 2HT TYR 36 15.210 -6.720 8.238 Start of MODEL 4 1 1H ACE 25 1HA ACE 25 -1.309 -0.611 -3.930 2 2H ACE 25 2HA ACE 25 -1.059 0.567 -5.216 3 3H ACE 25 3HA ACE 25 -2.369 0.792 -4.059 4 H ARG 25 H ARG 25 0.128 -0.383 -2.319 5 HA ARG 25 HA ARG 25 1.162 2.343 -1.633 6 1HB ARG 25 2HB ARG 25 1.480 1.385 0.694 7 2HB ARG 25 1HB ARG 25 -0.204 1.483 0.182 8 1HG ARG 25 2HG ARG 25 -0.251 -0.942 -0.303 9 2HG ARG 25 1HG ARG 25 1.477 -1.087 -0.020 10 1HD ARG 25 2HD ARG 25 0.325 -1.870 1.971 11 2HD ARG 25 1HD ARG 25 1.119 -0.373 2.356 12 HE ARG 25 HE ARG 25 -1.010 0.820 2.030 13 1HH1 ARG 25 1HH2 ARG 25 -1.203 -2.611 2.513 14 2HH1 ARG 25 2HH2 ARG 25 -2.814 -2.589 3.066 15 1HH2 ARG 25 2HH1 ARG 25 -3.123 0.903 2.741 16 2HH2 ARG 25 1HH1 ARG 25 -3.935 -0.528 3.194 17 H HIS 26 H HIS 26 2.634 1.664 -3.503 18 HA HIS 26 HA HIS 26 4.849 -0.020 -2.512 19 1HB HIS 26 2HB HIS 26 3.833 -1.005 -4.450 20 2HB HIS 26 1HB HIS 26 3.903 0.514 -5.335 21 HD1 HIS 26 HD1 HIS 26 6.287 1.401 -5.901 22 HD2 HIS 26 HD2 HIS 26 6.113 -2.539 -4.489 23 HE1 HIS 26 HE1 HIS 26 8.461 0.224 -6.424 24 H TYR 27 H TYR 27 6.495 1.039 -1.813 25 HA TYR 27 HA TYR 27 7.539 3.433 -3.232 26 1HB TYR 27 2HB TYR 27 6.614 3.157 -0.494 27 2HB TYR 27 1HB TYR 27 8.331 3.439 -0.409 28 HD1 TYR 27 HD1 TYR 27 8.958 5.343 -2.493 29 HD2 TYR 27 HD2 TYR 27 5.424 5.090 -0.114 30 HE1 TYR 27 HE1 TYR 27 8.542 7.720 -2.845 31 HE2 TYR 27 HE2 TYR 27 5.025 7.477 -0.483 32 HH TYR 27 HH TYR 27 5.755 9.140 -2.485 33 H LYS 28 H LYS 28 9.847 3.551 -1.659 34 HA LYS 28 HA LYS 28 11.336 1.177 -2.672 35 1HB LYS 28 2HB LYS 28 12.226 3.295 -3.408 36 2HB LYS 28 1HB LYS 28 12.115 4.033 -1.831 37 1HG LYS 28 2HG LYS 28 14.438 3.569 -2.315 38 2HG LYS 28 1HG LYS 28 13.922 2.524 -1.018 39 1HD LYS 28 2HD LYS 28 13.710 0.622 -2.656 40 2HD LYS 28 1HD LYS 28 14.172 1.717 -3.957 41 1HE LYS 28 2HE LYS 28 16.144 0.392 -3.069 42 2HE LYS 28 1HE LYS 28 16.378 2.130 -2.862 43 1HZ LYS 28 HZ LYS 28 15.478 1.796 -0.514 44 H ASN 29 H ASN 29 11.712 3.250 0.195 45 HA ASN 29 HA ASN 29 12.986 1.715 1.984 46 1HB ASN 29 2HB ASN 29 10.481 3.370 2.524 47 2HB ASN 29 1HB ASN 29 11.350 2.594 3.836 48 1HD2 ASN 29 1HD2 ASN 29 11.201 5.538 2.271 49 2HD2 ASN 29 2HD2 ASN 29 12.796 6.031 2.581 50 H LEU 30 H LEU 30 9.597 1.350 1.603 51 HA LEU 30 HA LEU 30 8.899 -0.615 3.370 52 1HB LEU 30 2HB LEU 30 8.056 -0.189 0.492 53 2HB LEU 30 1HB LEU 30 7.511 -1.637 1.295 54 HG LEU 30 HG LEU 30 6.553 -0.230 3.138 55 1HD1 LEU 30 1HD1 LEU 30 7.935 1.811 2.872 56 2HD1 LEU 30 2HD1 LEU 30 6.230 2.187 2.744 57 3HD1 LEU 30 3HD1 LEU 30 7.217 2.110 1.297 58 1HD2 LEU 30 1HD2 LEU 30 5.111 -1.015 1.278 59 2HD2 LEU 30 2HD2 LEU 30 5.542 0.382 0.320 60 3HD2 LEU 30 3HD2 LEU 30 4.615 0.576 1.782 61 H ILE 31 H ILE 31 10.484 -1.179 0.356 62 HA ILE 31 HA ILE 31 10.753 -4.071 0.906 63 HB ILE 31 HB ILE 31 11.790 -2.411 -1.459 64 1HG1 ILE 31 2HG1 ILE 31 9.275 -4.155 -1.290 65 2HG1 ILE 31 1HG1 ILE 31 9.234 -2.410 -1.151 66 1HG2 ILE 31 1HG2 ILE 31 12.955 -4.603 -1.165 67 2HG2 ILE 31 2HG2 ILE 31 11.963 -4.618 -2.600 68 3HG2 ILE 31 3HG2 ILE 31 11.406 -5.433 -1.146 69 1HD1 ILE 31 1HD1 ILE 31 10.223 -2.189 -3.431 70 2HD1 ILE 31 2HD1 ILE 31 8.707 -3.055 -3.457 71 3HD1 ILE 31 3HD1 ILE 31 10.212 -3.937 -3.606 72 H GLU 32 H GLU 32 12.610 -1.308 0.438 73 HA GLU 32 HA GLU 32 15.260 -2.168 0.687 74 1HB GLU 32 2HB GLU 32 14.207 0.344 0.588 75 2HB GLU 32 1HB GLU 32 14.590 0.308 2.296 76 1HG GLU 32 2HG GLU 32 16.630 1.141 1.320 77 2HG GLU 32 1HG GLU 32 16.998 -0.577 1.454 78 H ARG 33 H ARG 33 12.930 -1.861 3.179 79 HA ARG 33 HA ARG 33 14.970 -2.543 5.238 80 1HB ARG 33 2HB ARG 33 13.051 -0.674 5.356 81 2HB ARG 33 1HB ARG 33 12.048 -2.019 5.849 82 1HG ARG 33 2HG ARG 33 13.425 -2.443 7.817 83 2HG ARG 33 1HG ARG 33 14.706 -1.386 7.243 84 1HD ARG 33 2HD ARG 33 12.947 0.550 7.388 85 2HD ARG 33 1HD ARG 33 11.915 -0.584 8.195 86 HE ARG 33 HE ARG 33 13.483 -0.767 10.039 87 1HH1 ARG 33 1HH2 ARG 33 14.161 1.804 7.777 88 2HH1 ARG 33 2HH2 ARG 33 15.036 2.739 8.912 89 1HH2 ARG 33 2HH1 ARG 33 14.667 0.414 11.508 90 2HH2 ARG 33 1HH1 ARG 33 15.350 1.917 11.065 91 H GLN 34 H GLN 34 11.969 -3.638 3.919 92 HA GLN 34 HA GLN 34 11.432 -5.969 5.322 93 1HB GLN 34 2HB GLN 34 10.067 -5.010 3.373 94 2HB GLN 34 1HB GLN 34 11.221 -5.740 2.271 95 1HG GLN 34 2HG GLN 34 9.262 -7.218 2.551 96 2HG GLN 34 1HG GLN 34 10.603 -8.001 3.385 97 1HE2 GLN 34 1HE2 GLN 34 10.244 -8.464 5.602 98 2HE2 GLN 34 2HE2 GLN 34 8.988 -7.767 6.503 99 H ARG 35 H ARG 35 13.697 -5.629 2.645 100 HA ARG 35 HA ARG 35 14.632 -8.435 3.058 101 1HB ARG 35 2HB ARG 35 14.845 -6.425 0.852 102 2HB ARG 35 1HB ARG 35 16.181 -7.526 1.028 103 1HG ARG 35 2HG ARG 35 14.342 -9.427 1.023 104 2HG ARG 35 1HG ARG 35 13.249 -8.159 0.501 105 1HD ARG 35 2HD ARG 35 14.195 -9.434 -1.408 106 2HD ARG 35 1HD ARG 35 14.660 -7.737 -1.524 107 HE ARG 35 HE ARG 35 16.801 -8.511 -0.280 108 1HH1 ARG 35 1HH2 ARG 35 15.122 -10.475 -2.571 109 2HH1 ARG 35 2HH2 ARG 35 16.479 -11.426 -2.986 110 1HH2 ARG 35 2HH1 ARG 35 18.601 -9.681 -0.777 111 2HH2 ARG 35 1HH1 ARG 35 18.549 -10.932 -1.945 112 H TYR 36 H TYR 36 15.198 -6.226 4.905 113 HA TYR 36 HA TYR 36 18.180 -6.473 4.980 114 1HB TYR 36 2HB TYR 36 17.335 -4.105 4.384 115 2HB TYR 36 1HB TYR 36 16.562 -4.076 5.955 116 HD1 TYR 36 HD1 TYR 36 18.231 -1.934 5.578 117 HD2 TYR 36 HD2 TYR 36 19.497 -5.859 6.684 118 HE1 TYR 36 HE1 TYR 36 20.275 -1.025 6.582 119 HE2 TYR 36 HE2 TYR 36 21.491 -4.946 7.665 120 HH TYR 36 HH TYR 36 22.807 -3.077 7.888 121 1HT TYR 36 1HT TYR 36 15.295 -5.592 6.963 122 2HT TYR 36 2HT TYR 36 15.772 -6.538 8.291 Start of MODEL 5 1 1H ACE 25 1HA ACE 25 3.668 1.159 -9.782 2 2H ACE 25 2HA ACE 25 4.559 0.204 -8.591 3 3H ACE 25 3HA ACE 25 5.072 1.851 -8.970 4 H ARG 25 H ARG 25 3.463 0.068 -6.710 5 HA ARG 25 HA ARG 25 1.919 2.476 -5.782 6 1HB ARG 25 2HB ARG 25 1.223 -0.474 -5.340 7 2HB ARG 25 1HB ARG 25 0.368 0.873 -4.657 8 1HG ARG 25 2HG ARG 25 -0.988 0.382 -6.502 9 2HG ARG 25 1HG ARG 25 -0.014 1.707 -7.092 10 1HD ARG 25 2HD ARG 25 -0.077 0.046 -8.852 11 2HD ARG 25 1HD ARG 25 1.530 -0.006 -8.197 12 HE ARG 25 HE ARG 25 0.922 -1.958 -6.844 13 1HH1 ARG 25 1HH2 ARG 25 -1.246 -1.153 -9.443 14 2HH1 ARG 25 2HH2 ARG 25 -1.889 -2.725 -9.577 15 1HH2 ARG 25 2HH1 ARG 25 0.097 -4.018 -6.980 16 2HH2 ARG 25 1HH1 ARG 25 -1.109 -4.397 -8.123 17 H HIS 26 H HIS 26 4.690 1.379 -5.274 18 HA HIS 26 HA HIS 26 4.555 1.502 -2.333 19 1HB HIS 26 2HB HIS 26 6.279 -0.388 -4.014 20 2HB HIS 26 1HB HIS 26 6.519 -0.158 -2.293 21 HD1 HIS 26 HD1 HIS 26 5.699 -2.891 -3.542 22 HD2 HIS 26 HD2 HIS 26 3.101 -0.167 -1.766 23 HE1 HIS 26 HE1 HIS 26 3.652 -4.090 -2.766 24 H TYR 27 H TYR 27 6.804 1.802 -1.454 25 HA TYR 27 HA TYR 27 8.402 3.748 -3.031 26 1HB TYR 27 2HB TYR 27 7.108 4.007 -0.359 27 2HB TYR 27 1HB TYR 27 8.727 4.635 -0.441 28 HD1 TYR 27 HD1 TYR 27 5.583 4.798 -2.580 29 HD2 TYR 27 HD2 TYR 27 8.913 6.874 -0.907 30 HE1 TYR 27 HE1 TYR 27 4.783 6.884 -3.558 31 HE2 TYR 27 HE2 TYR 27 8.105 8.949 -1.889 32 HH TYR 27 HH TYR 27 5.670 9.093 -4.232 33 H LYS 28 H LYS 28 10.457 3.304 -2.889 34 HA LYS 28 HA LYS 28 11.837 1.072 -2.563 35 1HB LYS 28 2HB LYS 28 12.979 3.183 -3.065 36 2HB LYS 28 1HB LYS 28 12.803 3.760 -1.426 37 1HG LYS 28 2HG LYS 28 14.199 1.712 -0.709 38 2HG LYS 28 1HG LYS 28 14.522 1.439 -2.413 39 1HD LYS 28 2HD LYS 28 15.470 3.746 -2.549 40 2HD LYS 28 1HD LYS 28 15.166 3.966 -0.836 41 1HE LYS 28 2HE LYS 28 17.146 2.072 -2.159 42 2HE LYS 28 1HE LYS 28 17.450 3.302 -0.936 43 1HZ LYS 28 HZ LYS 28 16.042 1.849 0.609 44 H ASN 29 H ASN 29 11.742 3.136 0.172 45 HA ASN 29 HA ASN 29 12.737 1.817 2.281 46 1HB ASN 29 2HB ASN 29 11.615 4.022 2.475 47 2HB ASN 29 1HB ASN 29 10.037 3.267 2.328 48 1HD2 ASN 29 1HD2 ASN 29 9.070 3.161 4.371 49 2HD2 ASN 29 2HD2 ASN 29 9.925 2.826 5.802 50 H LEU 30 H LEU 30 9.409 1.400 1.530 51 HA LEU 30 HA LEU 30 8.552 -0.528 3.292 52 1HB LEU 30 2HB LEU 30 7.900 -0.157 0.351 53 2HB LEU 30 1HB LEU 30 7.116 -1.407 1.289 54 HG LEU 30 HG LEU 30 6.347 0.285 2.915 55 1HD1 LEU 30 1HD1 LEU 30 7.971 2.096 2.618 56 2HD1 LEU 30 2HD1 LEU 30 6.371 2.706 2.301 57 3HD1 LEU 30 3HD1 LEU 30 7.442 2.342 0.956 58 1HD2 LEU 30 1HD2 LEU 30 4.832 -0.429 1.103 59 2HD2 LEU 30 2HD2 LEU 30 5.482 0.782 0.022 60 3HD2 LEU 30 3HD2 LEU 30 4.565 1.267 1.436 61 H ILE 31 H ILE 31 10.431 -1.091 0.509 62 HA ILE 31 HA ILE 31 10.548 -4.003 1.041 63 HB ILE 31 HB ILE 31 11.510 -2.474 -1.410 64 1HG1 ILE 31 2HG1 ILE 31 8.887 -4.016 -0.997 65 2HG1 ILE 31 1HG1 ILE 31 8.992 -2.273 -0.918 66 1HG2 ILE 31 1HG2 ILE 31 10.905 -5.450 -0.992 67 2HG2 ILE 31 2HG2 ILE 31 12.516 -4.771 -1.125 68 3HG2 ILE 31 3HG2 ILE 31 11.440 -4.727 -2.499 69 1HD1 ILE 31 1HD1 ILE 31 8.222 -2.970 -3.152 70 2HD1 ILE 31 2HD1 ILE 31 9.665 -3.932 -3.383 71 3HD1 ILE 31 3HD1 ILE 31 9.781 -2.185 -3.270 72 H GLU 32 H GLU 32 12.580 -1.354 0.491 73 HA GLU 32 HA GLU 32 15.102 -2.649 0.712 74 1HB GLU 32 2HB GLU 32 14.594 -0.176 0.074 75 2HB GLU 32 1HB GLU 32 14.669 0.160 1.793 76 1HG GLU 32 2HG GLU 32 16.998 0.010 1.822 77 2HG GLU 32 1HG GLU 32 17.019 -1.465 0.870 78 H ARG 33 H ARG 33 12.890 -1.720 3.261 79 HA ARG 33 HA ARG 33 14.955 -2.362 5.288 80 1HB ARG 33 2HB ARG 33 12.143 -1.254 5.446 81 2HB ARG 33 1HB ARG 33 13.121 -1.666 6.822 82 1HG ARG 33 2HG ARG 33 14.945 -0.082 5.748 83 2HG ARG 33 1HG ARG 33 13.643 0.440 4.690 84 1HD ARG 33 2HD ARG 33 13.757 1.983 6.647 85 2HD ARG 33 1HD ARG 33 12.279 1.085 6.621 86 HE ARG 33 HE ARG 33 12.969 -0.260 8.450 87 1HH1 ARG 33 1HH2 ARG 33 15.391 1.939 7.439 88 2HH1 ARG 33 2HH2 ARG 33 16.329 1.843 8.870 89 1HH2 ARG 33 2HH1 ARG 33 14.141 -0.504 10.338 90 2HH2 ARG 33 1HH1 ARG 33 15.587 0.378 10.594 91 H GLN 34 H GLN 34 12.719 -3.896 3.480 92 HA GLN 34 HA GLN 34 11.894 -5.919 5.472 93 1HB GLN 34 2HB GLN 34 10.109 -5.256 4.022 94 2HB GLN 34 1HB GLN 34 11.123 -5.212 2.605 95 1HG GLN 34 2HG GLN 34 10.868 -7.934 3.816 96 2HG GLN 34 1HG GLN 34 9.376 -7.266 3.188 97 1HE2 GLN 34 1HE2 GLN 34 9.098 -8.041 1.045 98 2HE2 GLN 34 2HE2 GLN 34 10.374 -8.204 -0.066 99 H ARG 35 H ARG 35 13.701 -5.608 2.522 100 HA ARG 35 HA ARG 35 14.623 -8.360 2.483 101 1HB ARG 35 2HB ARG 35 14.217 -6.666 0.531 102 2HB ARG 35 1HB ARG 35 15.759 -5.968 0.940 103 1HG ARG 35 2HG ARG 35 15.332 -8.852 0.062 104 2HG ARG 35 1HG ARG 35 15.846 -7.558 -0.992 105 1HD ARG 35 2HD ARG 35 17.751 -7.361 1.006 106 2HD ARG 35 1HD ARG 35 17.369 -9.061 1.086 107 HE ARG 35 HE ARG 35 17.871 -9.310 -1.286 108 1HH1 ARG 35 1HH2 ARG 35 18.966 -6.384 0.217 109 2HH1 ARG 35 2HH2 ARG 35 20.229 -6.079 -0.877 110 1HH2 ARG 35 2HH1 ARG 35 19.476 -8.941 -2.821 111 2HH2 ARG 35 1HH1 ARG 35 20.471 -7.559 -2.689 112 H TYR 36 H TYR 36 15.536 -5.667 4.067 113 HA TYR 36 HA TYR 36 18.220 -6.785 4.817 114 1HB TYR 36 2HB TYR 36 17.264 -3.901 4.595 115 2HB TYR 36 1HB TYR 36 18.691 -4.318 5.520 116 HD1 TYR 36 HD1 TYR 36 20.593 -5.540 4.367 117 HD2 TYR 36 HD2 TYR 36 17.385 -3.820 2.169 118 HE1 TYR 36 HE1 TYR 36 21.939 -5.611 2.321 119 HE2 TYR 36 HE2 TYR 36 18.727 -3.878 0.138 120 HH TYR 36 HH TYR 36 21.956 -4.266 0.080 121 1HT TYR 36 1HT TYR 36 15.368 -5.023 6.169 122 2HT TYR 36 2HT TYR 36 15.634 -5.616 7.730 Start of MODEL 6 1 1H ACE 25 1HA ACE 25 5.445 2.779 -5.150 2 2H ACE 25 2HA ACE 25 4.631 1.223 -5.197 3 3H ACE 25 3HA ACE 25 5.677 1.627 -3.829 4 H ARG 25 H ARG 25 4.486 2.133 -2.078 5 HA ARG 25 HA ARG 25 1.796 3.430 -2.447 6 1HB ARG 25 2HB ARG 25 2.032 1.093 -1.304 7 2HB ARG 25 1HB ARG 25 2.787 1.920 0.038 8 1HG ARG 25 2HG ARG 25 -0.015 2.595 -0.982 9 2HG ARG 25 1HG ARG 25 0.276 1.427 0.283 10 1HD ARG 25 2HD ARG 25 1.380 3.197 1.660 11 2HD ARG 25 1HD ARG 25 1.054 4.379 0.432 12 HE ARG 25 HE ARG 25 -1.016 2.903 2.002 13 1HH1 ARG 25 1HH2 ARG 25 -0.083 5.659 0.111 14 2HH1 ARG 25 2HH2 ARG 25 -1.510 6.541 0.419 15 1HH2 ARG 25 2HH1 ARG 25 -2.911 4.005 2.429 16 2HH2 ARG 25 1HH1 ARG 25 -3.186 5.559 1.781 17 H HIS 26 H HIS 26 4.740 3.419 -0.557 18 HA HIS 26 HA HIS 26 4.335 6.268 0.116 19 1HB HIS 26 2HB HIS 26 5.465 4.019 1.869 20 2HB HIS 26 1HB HIS 26 5.658 5.716 2.267 21 HD1 HIS 26 HD1 HIS 26 4.044 3.701 4.011 22 HD2 HIS 26 HD2 HIS 26 2.431 6.369 1.257 23 HE1 HIS 26 HE1 HIS 26 1.671 4.170 4.623 24 H TYR 27 H TYR 27 7.056 3.973 0.499 25 HA TYR 27 HA TYR 27 8.650 5.560 -1.392 26 1HB TYR 27 2HB TYR 27 8.937 5.563 1.523 27 2HB TYR 27 1HB TYR 27 10.329 4.752 0.850 28 HD1 TYR 27 HD1 TYR 27 11.375 6.063 -1.325 29 HD2 TYR 27 HD2 TYR 27 9.097 7.889 1.801 30 HE1 TYR 27 HE1 TYR 27 12.369 8.225 -1.843 31 HE2 TYR 27 HE2 TYR 27 10.112 10.038 1.260 32 HH TYR 27 HH TYR 27 11.200 11.145 -0.659 33 H LYS 28 H LYS 28 10.733 4.345 -1.629 34 HA LYS 28 HA LYS 28 10.179 1.657 -2.589 35 1HB LYS 28 2HB LYS 28 11.950 3.381 -3.522 36 2HB LYS 28 1HB LYS 28 12.980 2.898 -2.193 37 1HG LYS 28 2HG LYS 28 11.855 0.867 -4.146 38 2HG LYS 28 1HG LYS 28 13.345 1.740 -4.449 39 1HD LYS 28 2HD LYS 28 13.021 0.216 -1.869 40 2HD LYS 28 1HD LYS 28 13.428 -0.607 -3.349 41 1HE LYS 28 2HE LYS 28 15.535 0.400 -3.536 42 2HE LYS 28 1HE LYS 28 15.063 1.838 -2.622 43 1HZ LYS 28 HZ LYS 28 15.056 -0.799 -1.285 44 H ASN 29 H ASN 29 11.977 3.114 -0.035 45 HA ASN 29 HA ASN 29 13.276 1.416 1.458 46 1HB ASN 29 2HB ASN 29 12.162 3.805 2.107 47 2HB ASN 29 1HB ASN 29 11.109 2.765 3.055 48 1HD2 ASN 29 1HD2 ASN 29 14.335 4.015 2.769 49 2HD2 ASN 29 2HD2 ASN 29 14.947 3.299 4.180 50 H LEU 30 H LEU 30 9.834 1.413 1.514 51 HA LEU 30 HA LEU 30 9.033 -0.475 3.308 52 1HB LEU 30 2HB LEU 30 8.196 -0.466 0.362 53 2HB LEU 30 1HB LEU 30 7.315 -1.305 1.620 54 HG LEU 30 HG LEU 30 7.775 1.722 1.581 55 1HD1 LEU 30 1HD1 LEU 30 5.356 1.818 0.983 56 2HD1 LEU 30 2HD1 LEU 30 5.298 0.067 0.898 57 3HD1 LEU 30 3HD1 LEU 30 6.279 0.969 -0.247 58 1HD2 LEU 30 1HD2 LEU 30 7.408 0.736 3.898 59 2HD2 LEU 30 2HD2 LEU 30 5.934 -0.021 3.314 60 3HD2 LEU 30 3HD2 LEU 30 6.058 1.724 3.390 61 H ILE 31 H ILE 31 10.434 -1.281 0.194 62 HA ILE 31 HA ILE 31 10.563 -4.142 0.811 63 HB ILE 31 HB ILE 31 12.018 -2.577 -1.409 64 1HG1 ILE 31 2HG1 ILE 31 9.302 -3.986 -1.483 65 2HG1 ILE 31 1HG1 ILE 31 9.545 -2.256 -1.503 66 1HG2 ILE 31 1HG2 ILE 31 12.920 -4.872 -0.923 67 2HG2 ILE 31 2HG2 ILE 31 12.167 -4.807 -2.507 68 3HG2 ILE 31 3HG2 ILE 31 11.313 -5.546 -1.163 69 1HD1 ILE 31 1HD1 ILE 31 10.551 -4.152 -3.671 70 2HD1 ILE 31 2HD1 ILE 31 10.795 -2.410 -3.643 71 3HD1 ILE 31 3HD1 ILE 31 9.182 -3.071 -3.786 72 H GLU 32 H GLU 32 12.834 -1.727 0.181 73 HA GLU 32 HA GLU 32 15.308 -2.689 0.886 74 1HB GLU 32 2HB GLU 32 14.213 -0.194 0.430 75 2HB GLU 32 1HB GLU 32 14.782 0.036 2.037 76 1HG GLU 32 2HG GLU 32 17.035 0.182 1.334 77 2HG GLU 32 1HG GLU 32 16.877 -1.188 0.225 78 H ARG 33 H ARG 33 12.794 -2.058 3.087 79 HA ARG 33 HA ARG 33 14.488 -2.337 5.482 80 1HB ARG 33 2HB ARG 33 12.507 -0.658 5.032 81 2HB ARG 33 1HB ARG 33 11.473 -2.015 5.392 82 1HG ARG 33 2HG ARG 33 11.799 -1.849 7.650 83 2HG ARG 33 1HG ARG 33 13.539 -1.689 7.474 84 1HD ARG 33 2HD ARG 33 13.237 0.709 6.746 85 2HD ARG 33 1HD ARG 33 11.521 0.548 6.921 86 HE ARG 33 HE ARG 33 11.732 0.316 9.309 87 1HH1 ARG 33 1HH2 ARG 33 14.673 1.111 7.692 88 2HH1 ARG 33 2HH2 ARG 33 15.430 1.791 9.069 89 1HH2 ARG 33 2HH1 ARG 33 12.655 1.154 11.159 90 2HH2 ARG 33 1HH1 ARG 33 14.248 1.774 11.133 91 H GLN 34 H GLN 34 12.051 -4.096 3.788 92 HA GLN 34 HA GLN 34 11.870 -6.246 5.793 93 1HB GLN 34 2HB GLN 34 10.940 -6.151 2.852 94 2HB GLN 34 1HB GLN 34 10.496 -7.394 4.008 95 1HG GLN 34 2HG GLN 34 9.367 -5.745 5.443 96 2HG GLN 34 1HG GLN 34 9.883 -4.418 4.433 97 1HE2 GLN 34 1HE2 GLN 34 8.342 -3.801 2.825 98 2HE2 GLN 34 2HE2 GLN 34 7.073 -4.817 2.316 99 H ARG 35 H ARG 35 13.431 -5.659 2.726 100 HA ARG 35 HA ARG 35 15.075 -8.138 2.955 101 1HB ARG 35 2HB ARG 35 14.730 -6.061 0.771 102 2HB ARG 35 1HB ARG 35 15.954 -7.310 0.704 103 1HG ARG 35 2HG ARG 35 14.179 -9.076 0.824 104 2HG ARG 35 1HG ARG 35 12.947 -7.842 0.918 105 1HD ARG 35 2HD ARG 35 13.220 -8.753 -1.423 106 2HD ARG 35 1HD ARG 35 13.492 -7.026 -1.303 107 HE ARG 35 HE ARG 35 15.749 -9.009 -1.240 108 1HH1 ARG 35 1HH2 ARG 35 14.314 -6.140 -2.607 109 2HH1 ARG 35 2HH2 ARG 35 15.677 -5.743 -3.556 110 1HH2 ARG 35 2HH1 ARG 35 17.531 -8.513 -2.472 111 2HH2 ARG 35 1HH1 ARG 35 17.558 -7.123 -3.467 112 H TYR 36 H TYR 36 15.545 -6.680 4.868 113 HA TYR 36 HA TYR 36 18.094 -5.141 4.381 114 1HB TYR 36 2HB TYR 36 16.009 -3.959 5.454 115 2HB TYR 36 1HB TYR 36 16.379 -4.868 6.902 116 HD1 TYR 36 HD1 TYR 36 19.163 -4.724 7.451 117 HD2 TYR 36 HD2 TYR 36 16.818 -1.821 5.394 118 HE1 TYR 36 HE1 TYR 36 20.791 -3.001 8.017 119 HE2 TYR 36 HE2 TYR 36 18.455 -0.101 5.965 120 HH TYR 36 HH TYR 36 21.486 -0.821 7.496 121 1HT TYR 36 1HT TYR 36 16.476 -7.484 6.606 122 2HT TYR 36 2HT TYR 36 17.946 -8.133 7.166 Start of MODEL 7 1 1H ACE 25 1HA ACE 25 1.363 4.348 -4.599 2 2H ACE 25 2HA ACE 25 2.827 3.823 -3.763 3 3H ACE 25 3HA ACE 25 2.947 4.789 -5.233 4 H ARG 25 H ARG 25 3.295 5.017 -2.029 5 HA ARG 25 HA ARG 25 2.694 7.945 -2.049 6 1HB ARG 25 2HB ARG 25 0.888 6.820 -0.730 7 2HB ARG 25 1HB ARG 25 2.096 6.052 0.292 8 1HG ARG 25 2HG ARG 25 2.977 8.422 0.851 9 2HG ARG 25 1HG ARG 25 1.596 9.047 -0.011 10 1HD ARG 25 2HD ARG 25 0.059 8.175 1.633 11 2HD ARG 25 1HD ARG 25 1.295 7.145 2.332 12 HE ARG 25 HE ARG 25 2.535 9.096 3.067 13 1HH1 ARG 25 1HH2 ARG 25 -0.728 9.731 2.097 14 2HH1 ARG 25 2HH2 ARG 25 -0.858 11.189 2.977 15 1HH2 ARG 25 2HH1 ARG 25 2.442 10.971 4.200 16 2HH2 ARG 25 1HH1 ARG 25 1.022 11.925 4.214 17 H HIS 26 H HIS 26 4.291 5.386 -0.279 18 HA HIS 26 HA HIS 26 6.351 7.252 0.669 19 1HB HIS 26 2HB HIS 26 5.081 5.358 2.074 20 2HB HIS 26 1HB HIS 26 6.237 4.279 1.313 21 HD1 HIS 26 HD1 HIS 26 6.732 4.130 4.017 22 HD2 HIS 26 HD2 HIS 26 8.088 7.470 1.960 23 HE1 HIS 26 HE1 HIS 26 8.562 5.230 5.344 24 H TYR 27 H TYR 27 8.659 5.729 0.720 25 HA TYR 27 HA TYR 27 9.051 5.136 -2.156 26 1HB TYR 27 2HB TYR 27 11.526 5.583 -0.595 27 2HB TYR 27 1HB TYR 27 11.004 6.335 -2.087 28 HD1 TYR 27 HD1 TYR 27 10.811 6.537 1.601 29 HD2 TYR 27 HD2 TYR 27 10.004 8.557 -2.065 30 HE1 TYR 27 HE1 TYR 27 10.413 8.608 2.827 31 HE2 TYR 27 HE2 TYR 27 9.605 10.632 -0.822 32 HH TYR 27 HH TYR 27 9.054 10.774 2.410 33 H LYS 28 H LYS 28 11.052 3.980 -2.357 34 HA LYS 28 HA LYS 28 11.024 1.375 -2.433 35 1HB LYS 28 2HB LYS 28 13.536 1.355 -2.079 36 2HB LYS 28 1HB LYS 28 12.970 2.558 -3.215 37 1HG LYS 28 2HG LYS 28 13.124 4.314 -1.423 38 2HG LYS 28 1HG LYS 28 13.650 3.116 -0.271 39 1HD LYS 28 2HD LYS 28 15.424 2.821 -2.477 40 2HD LYS 28 1HD LYS 28 15.197 4.548 -2.291 41 1HE LYS 28 2HE LYS 28 17.064 3.706 -0.857 42 2HE LYS 28 1HE LYS 28 15.767 4.379 0.128 43 1HZ LYS 28 HZ LYS 28 14.956 2.060 0.494 44 H ASN 29 H ASN 29 11.878 2.985 0.451 45 HA ASN 29 HA ASN 29 12.796 1.418 2.329 46 1HB ASN 29 2HB ASN 29 10.102 2.852 2.722 47 2HB ASN 29 1HB ASN 29 11.245 2.479 4.002 48 1HD2 ASN 29 1HD2 ASN 29 12.336 4.433 4.578 49 2HD2 ASN 29 2HD2 ASN 29 12.804 5.609 3.441 50 H LEU 30 H LEU 30 9.414 1.154 1.718 51 HA LEU 30 HA LEU 30 8.563 -0.917 3.243 52 1HB LEU 30 2HB LEU 30 7.535 0.215 0.987 53 2HB LEU 30 1HB LEU 30 7.979 -1.337 0.319 54 HG LEU 30 HG LEU 30 6.187 -0.845 2.715 55 1HD1 LEU 30 1HD1 LEU 30 4.407 -1.782 1.237 56 2HD1 LEU 30 2HD1 LEU 30 5.561 -1.902 -0.077 57 3HD1 LEU 30 3HD1 LEU 30 5.117 -0.327 0.561 58 1HD2 LEU 30 1HD2 LEU 30 6.925 -3.534 1.440 59 2HD2 LEU 30 2HD2 LEU 30 5.681 -3.314 2.655 60 3HD2 LEU 30 3HD2 LEU 30 7.349 -3.017 3.064 61 H ILE 31 H ILE 31 10.451 -1.398 0.350 62 HA ILE 31 HA ILE 31 10.839 -4.263 1.062 63 HB ILE 31 HB ILE 31 11.670 -2.873 -1.546 64 1HG1 ILE 31 2HG1 ILE 31 9.120 -4.477 -0.980 65 2HG1 ILE 31 1HG1 ILE 31 9.171 -2.735 -1.151 66 1HG2 ILE 31 1HG2 ILE 31 11.236 -5.832 -0.862 67 2HG2 ILE 31 2HG2 ILE 31 12.806 -5.072 -1.026 68 3HG2 ILE 31 3HG2 ILE 31 11.760 -5.217 -2.418 69 1HD1 ILE 31 1HD1 ILE 31 10.025 -2.961 -3.482 70 2HD1 ILE 31 2HD1 ILE 31 8.477 -3.756 -3.280 71 3HD1 ILE 31 3HD1 ILE 31 9.941 -4.712 -3.351 72 H GLU 32 H GLU 32 12.559 -1.469 0.185 73 HA GLU 32 HA GLU 32 15.231 -2.441 0.420 74 1HB GLU 32 2HB GLU 32 14.655 -0.156 -0.428 75 2HB GLU 32 1HB GLU 32 14.261 0.360 1.189 76 1HG GLU 32 2HG GLU 32 16.580 0.181 1.947 77 2HG GLU 32 1HG GLU 32 17.058 -0.730 0.528 78 H ARG 33 H ARG 33 12.951 -1.904 2.786 79 HA ARG 33 HA ARG 33 14.918 -2.125 5.010 80 1HB ARG 33 2HB ARG 33 12.449 -0.621 4.776 81 2HB ARG 33 1HB ARG 33 12.125 -1.895 5.925 82 1HG ARG 33 2HG ARG 33 14.309 -1.151 7.115 83 2HG ARG 33 1HG ARG 33 14.334 0.212 6.018 84 1HD ARG 33 2HD ARG 33 12.152 0.993 6.806 85 2HD ARG 33 1HD ARG 33 11.949 -0.355 7.894 86 HE ARG 33 HE ARG 33 13.636 2.011 8.260 87 1HH1 ARG 33 1HH2 ARG 33 13.168 -1.270 9.067 88 2HH1 ARG 33 2HH2 ARG 33 13.883 -1.213 10.627 89 1HH2 ARG 33 2HH1 ARG 33 14.685 2.215 10.281 90 2HH2 ARG 33 1HH1 ARG 33 14.828 0.862 11.322 91 H GLN 34 H GLN 34 11.905 -3.492 3.949 92 HA GLN 34 HA GLN 34 11.707 -5.705 5.692 93 1HB GLN 34 2HB GLN 34 9.946 -5.092 3.974 94 2HB GLN 34 1HB GLN 34 10.961 -5.768 2.712 95 1HG GLN 34 2HG GLN 34 10.832 -8.012 3.801 96 2HG GLN 34 1HG GLN 34 9.894 -7.331 5.120 97 1HE2 GLN 34 1HE2 GLN 34 7.676 -7.928 4.807 98 2HE2 GLN 34 2HE2 GLN 34 6.939 -7.913 3.281 99 H ARG 35 H ARG 35 13.409 -5.687 2.529 100 HA ARG 35 HA ARG 35 14.537 -8.344 3.123 101 1HB ARG 35 2HB ARG 35 14.783 -6.409 0.805 102 2HB ARG 35 1HB ARG 35 15.990 -7.652 1.022 103 1HG ARG 35 2HG ARG 35 14.009 -9.339 1.153 104 2HG ARG 35 1HG ARG 35 13.001 -8.026 0.580 105 1HD ARG 35 2HD ARG 35 13.777 -9.443 -1.320 106 2HD ARG 35 1HD ARG 35 14.392 -7.823 -1.474 107 HE ARG 35 HE ARG 35 16.553 -8.541 -0.588 108 1HH1 ARG 35 1HH2 ARG 35 14.435 -11.097 -1.585 109 2HH1 ARG 35 2HH2 ARG 35 15.681 -12.239 -1.806 110 1HH2 ARG 35 2HH1 ARG 35 18.202 -9.985 -0.844 111 2HH2 ARG 35 1HH1 ARG 35 17.904 -11.581 -1.380 112 H TYR 36 H TYR 36 15.120 -6.456 4.995 113 HA TYR 36 HA TYR 36 18.097 -6.535 5.018 114 1HB TYR 36 2HB TYR 36 17.194 -4.105 4.478 115 2HB TYR 36 1HB TYR 36 16.497 -4.117 6.086 116 HD1 TYR 36 HD1 TYR 36 18.200 -4.855 8.045 117 HD2 TYR 36 HD2 TYR 36 19.381 -3.278 4.263 118 HE1 TYR 36 HE1 TYR 36 20.359 -4.201 8.985 119 HE2 TYR 36 HE2 TYR 36 21.538 -2.625 5.224 120 HH TYR 36 HH TYR 36 22.815 -3.792 7.887 121 1HT TYR 36 1HT TYR 36 15.186 -5.591 6.901 122 2HT TYR 36 2HT TYR 36 15.513 -6.652 8.193 Start of MODEL 8 1 1H ACE 25 1HA ACE 25 5.111 12.820 -4.974 2 2H ACE 25 2HA ACE 25 6.681 12.317 -5.606 3 3H ACE 25 3HA ACE 25 6.478 12.626 -3.879 4 H ARG 25 H ARG 25 6.745 10.178 -6.044 5 HA ARG 25 HA ARG 25 5.212 8.303 -4.270 6 1HB ARG 25 2HB ARG 25 4.249 8.713 -6.640 7 2HB ARG 25 1HB ARG 25 5.695 7.934 -7.267 8 1HG ARG 25 2HG ARG 25 5.160 5.885 -5.931 9 2HG ARG 25 1HG ARG 25 3.716 6.673 -5.318 10 1HD ARG 25 2HD ARG 25 2.966 6.951 -7.753 11 2HD ARG 25 1HD ARG 25 4.317 5.923 -8.214 12 HE ARG 25 HE ARG 25 2.104 5.129 -6.349 13 1HH1 ARG 25 1HH2 ARG 25 4.373 4.242 -8.809 14 2HH1 ARG 25 2HH2 ARG 25 3.832 2.620 -8.916 15 1HH2 ARG 25 2HH1 ARG 25 1.377 3.039 -6.438 16 2HH2 ARG 25 1HH1 ARG 25 2.095 1.920 -7.506 17 H HIS 26 H HIS 26 7.505 8.599 -3.296 18 HA HIS 26 HA HIS 26 9.254 6.479 -4.390 19 1HB HIS 26 2HB HIS 26 10.169 8.874 -4.665 20 2HB HIS 26 1HB HIS 26 10.274 8.938 -2.912 21 HD1 HIS 26 HD1 HIS 26 11.799 7.230 -5.850 22 HD2 HIS 26 HD2 HIS 26 12.162 7.359 -1.702 23 HE1 HIS 26 HE1 HIS 26 13.907 6.053 -5.172 24 H TYR 27 H TYR 27 8.496 4.836 -2.917 25 HA TYR 27 HA TYR 27 9.202 5.354 -0.037 26 1HB TYR 27 2HB TYR 27 6.825 3.963 -1.232 27 2HB TYR 27 1HB TYR 27 7.344 3.661 0.411 28 HD1 TYR 27 HD1 TYR 27 7.752 5.762 1.902 29 HD2 TYR 27 HD2 TYR 27 5.381 5.891 -1.636 30 HE1 TYR 27 HE1 TYR 27 6.691 7.805 2.698 31 HE2 TYR 27 HE2 TYR 27 4.316 7.952 -0.818 32 HH TYR 27 HH TYR 27 4.722 9.119 2.382 33 H LYS 28 H LYS 28 10.816 4.033 -1.991 34 HA LYS 28 HA LYS 28 11.328 1.477 -2.272 35 1HB LYS 28 2HB LYS 28 13.748 1.883 -1.593 36 2HB LYS 28 1HB LYS 28 13.092 3.009 -2.748 37 1HG LYS 28 2HG LYS 28 12.783 4.709 -0.955 38 2HG LYS 28 1HG LYS 28 13.348 3.575 0.249 39 1HD LYS 28 2HD LYS 28 15.300 3.744 -1.924 40 2HD LYS 28 1HD LYS 28 14.950 5.325 -1.275 41 1HE LYS 28 2HE LYS 28 16.791 4.168 -0.019 42 2HE LYS 28 1HE LYS 28 15.420 4.549 1.023 43 1HZ LYS 28 HZ LYS 28 14.672 2.149 0.648 44 H ASN 29 H ASN 29 11.787 2.897 0.834 45 HA ASN 29 HA ASN 29 12.772 1.101 2.546 46 1HB ASN 29 2HB ASN 29 10.157 2.604 3.102 47 2HB ASN 29 1HB ASN 29 11.267 1.999 4.326 48 1HD2 ASN 29 1HD2 ASN 29 12.633 3.687 5.088 49 2HD2 ASN 29 2HD2 ASN 29 13.163 4.955 4.085 50 H LEU 30 H LEU 30 9.511 0.992 1.483 51 HA LEU 30 HA LEU 30 8.387 -1.088 2.896 52 1HB LEU 30 2HB LEU 30 8.282 -0.731 -0.142 53 2HB LEU 30 1HB LEU 30 7.186 -1.758 0.760 54 HG LEU 30 HG LEU 30 7.464 1.256 1.239 55 1HD1 LEU 30 1HD1 LEU 30 5.336 -0.325 -0.265 56 2HD1 LEU 30 2HD1 LEU 30 6.512 0.758 -0.993 57 3HD1 LEU 30 3HD1 LEU 30 5.272 1.398 0.070 58 1HD2 LEU 30 1HD2 LEU 30 5.373 0.948 2.554 59 2HD2 LEU 30 2HD2 LEU 30 6.625 -0.060 3.232 60 3HD2 LEU 30 3HD2 LEU 30 5.379 -0.771 2.220 61 H ILE 31 H ILE 31 10.490 -1.429 0.193 62 HA ILE 31 HA ILE 31 10.869 -4.319 0.792 63 HB ILE 31 HB ILE 31 11.748 -2.768 -1.701 64 1HG1 ILE 31 2HG1 ILE 31 9.305 -2.607 -1.615 65 2HG1 ILE 31 1HG1 ILE 31 9.730 -3.781 -2.832 66 1HG2 ILE 31 1HG2 ILE 31 12.921 -4.944 -1.331 67 2HG2 ILE 31 2HG2 ILE 31 11.885 -5.004 -2.744 68 3HG2 ILE 31 3HG2 ILE 31 11.375 -5.766 -1.247 69 1HD1 ILE 31 1HD1 ILE 31 8.793 -4.492 -0.009 70 2HD1 ILE 31 2HD1 ILE 31 9.222 -5.656 -1.248 71 3HD1 ILE 31 3HD1 ILE 31 7.845 -4.604 -1.470 72 H GLU 32 H GLU 32 12.630 -1.567 -0.139 73 HA GLU 32 HA GLU 32 15.284 -2.285 0.248 74 1HB GLU 32 2HB GLU 32 14.683 -0.007 -0.496 75 2HB GLU 32 1HB GLU 32 14.090 0.403 1.093 76 1HG GLU 32 2HG GLU 32 16.381 0.143 2.079 77 2HG GLU 32 1HG GLU 32 17.014 -0.393 0.538 78 H ARG 33 H ARG 33 13.022 -1.733 2.747 79 HA ARG 33 HA ARG 33 15.151 -2.010 4.824 80 1HB ARG 33 2HB ARG 33 13.201 -0.200 4.914 81 2HB ARG 33 1HB ARG 33 12.160 -1.529 5.343 82 1HG ARG 33 2HG ARG 33 12.857 -0.498 7.404 83 2HG ARG 33 1HG ARG 33 13.675 -2.041 7.311 84 1HD ARG 33 2HD ARG 33 15.746 -0.966 6.540 85 2HD ARG 33 1HD ARG 33 14.957 0.576 6.390 86 HE ARG 33 HE ARG 33 15.436 -0.919 8.954 87 1HH1 ARG 33 1HH2 ARG 33 15.002 2.055 7.294 88 2HH1 ARG 33 2HH2 ARG 33 15.348 3.055 8.640 89 1HH2 ARG 33 2HH1 ARG 33 15.894 0.309 10.782 90 2HH2 ARG 33 1HH1 ARG 33 15.851 2.014 10.688 91 H GLN 34 H GLN 34 11.964 -3.211 4.241 92 HA GLN 34 HA GLN 34 11.694 -5.440 5.802 93 1HB GLN 34 2HB GLN 34 10.017 -4.802 4.104 94 2HB GLN 34 1HB GLN 34 11.069 -5.296 2.799 95 1HG GLN 34 2HG GLN 34 10.965 -7.683 3.746 96 2HG GLN 34 1HG GLN 34 9.756 -7.109 4.885 97 1HE2 GLN 34 1HE2 GLN 34 7.596 -7.269 4.087 98 2HE2 GLN 34 2HE2 GLN 34 7.221 -7.399 2.435 99 H ARG 35 H ARG 35 13.239 -5.473 2.734 100 HA ARG 35 HA ARG 35 14.199 -7.968 2.348 101 1HB ARG 35 2HB ARG 35 14.614 -5.749 0.966 102 2HB ARG 35 1HB ARG 35 16.065 -5.602 1.936 103 1HG ARG 35 2HG ARG 35 16.765 -7.901 1.123 104 2HG ARG 35 1HG ARG 35 15.350 -7.930 0.092 105 1HD ARG 35 2HD ARG 35 16.150 -5.806 -0.984 106 2HD ARG 35 1HD ARG 35 17.657 -5.913 -0.061 107 HE ARG 35 HE ARG 35 17.750 -8.310 -1.088 108 1HH1 ARG 35 1HH2 ARG 35 16.679 -5.469 -2.735 109 2HH1 ARG 35 2HH2 ARG 35 17.075 -6.041 -4.301 110 1HH2 ARG 35 2HH1 ARG 35 18.302 -9.099 -3.065 111 2HH2 ARG 35 1HH1 ARG 35 18.055 -8.179 -4.484 112 H TYR 36 H TYR 36 15.313 -6.021 4.766 113 HA TYR 36 HA TYR 36 17.823 -7.488 5.258 114 1HB TYR 36 2HB TYR 36 17.450 -5.009 5.864 115 2HB TYR 36 1HB TYR 36 16.358 -5.571 7.131 116 HD1 TYR 36 HD1 TYR 36 19.859 -5.926 5.892 117 HD2 TYR 36 HD2 TYR 36 17.222 -6.318 9.207 118 HE1 TYR 36 HE1 TYR 36 21.777 -6.368 7.369 119 HE2 TYR 36 HE2 TYR 36 19.128 -6.751 10.674 120 HH TYR 36 HH TYR 36 21.626 -7.768 10.167 121 1HT TYR 36 1HT TYR 36 16.260 -9.493 5.133 122 2HT TYR 36 2HT TYR 36 15.743 -10.101 6.645 Start of MODEL 9 1 1H ACE 25 1HA ACE 25 11.330 12.104 -10.910 2 2H ACE 25 2HA ACE 25 10.769 12.764 -9.366 3 3H ACE 25 3HA ACE 25 9.692 11.755 -10.345 4 H ARG 25 H ARG 25 11.867 11.764 -7.810 5 HA ARG 25 HA ARG 25 12.134 8.791 -8.014 6 1HB ARG 25 2HB ARG 25 13.981 10.817 -6.657 7 2HB ARG 25 1HB ARG 25 14.164 9.069 -6.564 8 1HG ARG 25 2HG ARG 25 14.470 8.855 -8.947 9 2HG ARG 25 1HG ARG 25 14.071 10.538 -9.245 10 1HD ARG 25 2HD ARG 25 16.190 11.143 -7.812 11 2HD ARG 25 1HD ARG 25 16.509 9.427 -7.786 12 HE ARG 25 HE ARG 25 17.137 9.456 -10.027 13 1HH1 ARG 25 1HH2 ARG 25 15.539 12.325 -9.136 14 2HH1 ARG 25 2HH2 ARG 25 15.930 13.231 -10.539 15 1HH2 ARG 25 2HH1 ARG 25 17.707 10.506 -11.942 16 2HH2 ARG 25 1HH1 ARG 25 17.212 12.119 -12.227 17 H HIS 26 H HIS 26 11.460 7.694 -6.403 18 HA HIS 26 HA HIS 26 10.309 9.037 -4.031 19 1HB HIS 26 2HB HIS 26 8.433 7.479 -4.140 20 2HB HIS 26 1HB HIS 26 8.696 7.971 -5.793 21 HD1 HIS 26 HD1 HIS 26 9.181 5.017 -3.527 22 HD2 HIS 26 HD2 HIS 26 9.634 6.051 -7.550 23 HE1 HIS 26 HE1 HIS 26 9.582 2.960 -4.863 24 H TYR 27 H TYR 27 9.922 6.932 -2.357 25 HA TYR 27 HA TYR 27 12.624 5.745 -2.126 26 1HB TYR 27 2HB TYR 27 10.595 6.294 0.099 27 2HB TYR 27 1HB TYR 27 12.279 5.843 0.303 28 HD1 TYR 27 HD1 TYR 27 13.905 7.530 -1.249 29 HD2 TYR 27 HD2 TYR 27 10.168 8.559 0.522 30 HE1 TYR 27 HE1 TYR 27 14.521 9.890 -1.305 31 HE2 TYR 27 HE2 TYR 27 10.804 10.925 0.457 32 HH TYR 27 HH TYR 27 13.223 12.147 -1.373 33 H LYS 28 H LYS 28 12.668 3.677 -1.865 34 HA LYS 28 HA LYS 28 10.218 2.047 -2.308 35 1HB LYS 28 2HB LYS 28 11.910 0.270 -2.911 36 2HB LYS 28 1HB LYS 28 12.003 1.676 -3.949 37 1HG LYS 28 2HG LYS 28 13.946 2.530 -2.682 38 2HG LYS 28 1HG LYS 28 13.771 1.267 -1.482 39 1HD LYS 28 2HD LYS 28 14.208 -0.400 -3.384 40 2HD LYS 28 1HD LYS 28 14.579 0.984 -4.398 41 1HE LYS 28 2HE LYS 28 16.651 0.015 -3.333 42 2HE LYS 28 1HE LYS 28 16.385 1.687 -2.838 43 1HZ LYS 28 HZ LYS 28 15.478 -0.641 -1.186 44 H ASN 29 H ASN 29 11.700 3.191 0.158 45 HA ASN 29 HA ASN 29 12.705 1.733 2.095 46 1HB ASN 29 2HB ASN 29 11.771 3.836 2.727 47 2HB ASN 29 1HB ASN 29 10.129 3.340 2.355 48 1HD2 ASN 29 1HD2 ASN 29 8.948 2.629 4.164 49 2HD2 ASN 29 2HD2 ASN 29 9.653 2.133 5.626 50 H LEU 30 H LEU 30 9.313 1.425 1.753 51 HA LEU 30 HA LEU 30 8.555 -0.565 3.406 52 1HB LEU 30 2HB LEU 30 7.794 -0.459 0.456 53 2HB LEU 30 1HB LEU 30 6.883 -1.283 1.699 54 HG LEU 30 HG LEU 30 7.418 1.744 1.661 55 1HD1 LEU 30 1HD1 LEU 30 5.884 1.037 -0.133 56 2HD1 LEU 30 2HD1 LEU 30 5.017 1.918 1.108 57 3HD1 LEU 30 3HD1 LEU 30 4.901 0.169 1.032 58 1HD2 LEU 30 1HD2 LEU 30 5.755 1.816 3.502 59 2HD2 LEU 30 2HD2 LEU 30 7.092 0.807 4.004 60 3HD2 LEU 30 3HD2 LEU 30 5.590 0.074 3.474 61 H ILE 31 H ILE 31 10.229 -1.145 0.427 62 HA ILE 31 HA ILE 31 10.507 -4.039 1.116 63 HB ILE 31 HB ILE 31 11.187 -2.598 -1.524 64 1HG1 ILE 31 2HG1 ILE 31 8.653 -4.183 -0.799 65 2HG1 ILE 31 1HG1 ILE 31 8.733 -2.449 -0.976 66 1HG2 ILE 31 1HG2 ILE 31 10.804 -5.578 -0.926 67 2HG2 ILE 31 2HG2 ILE 31 12.351 -4.790 -1.185 68 3HG2 ILE 31 3HG2 ILE 31 11.204 -4.898 -2.494 69 1HD1 ILE 31 1HD1 ILE 31 9.252 -4.429 -3.240 70 2HD1 ILE 31 2HD1 ILE 31 9.351 -2.679 -3.374 71 3HD1 ILE 31 3HD1 ILE 31 7.823 -3.452 -3.015 72 H GLU 32 H GLU 32 12.222 -1.214 0.411 73 HA GLU 32 HA GLU 32 14.890 -2.044 0.312 74 1HB GLU 32 2HB GLU 32 14.001 0.455 0.357 75 2HB GLU 32 1HB GLU 32 14.227 0.334 2.090 76 1HG GLU 32 2HG GLU 32 16.481 0.863 1.788 77 2HG GLU 32 1HG GLU 32 16.682 -0.687 0.984 78 H ARG 33 H ARG 33 12.841 -1.751 3.096 79 HA ARG 33 HA ARG 33 15.071 -2.534 4.879 80 1HB ARG 33 2HB ARG 33 13.334 -0.773 5.553 81 2HB ARG 33 1HB ARG 33 12.152 -2.068 5.648 82 1HG ARG 33 2HG ARG 33 13.746 -3.251 7.298 83 2HG ARG 33 1HG ARG 33 14.762 -1.837 7.257 84 1HD ARG 33 2HD ARG 33 11.848 -1.913 8.156 85 2HD ARG 33 1HD ARG 33 13.237 -1.808 9.199 86 HE ARG 33 HE ARG 33 12.502 0.269 7.139 87 1HH1 ARG 33 1HH2 ARG 33 13.801 -0.514 10.262 88 2HH1 ARG 33 2HH2 ARG 33 14.065 1.106 10.720 89 1HH2 ARG 33 2HH1 ARG 33 12.843 2.372 7.662 90 2HH2 ARG 33 1HH1 ARG 33 13.493 2.810 9.187 91 H GLN 34 H GLN 34 11.963 -3.784 3.962 92 HA GLN 34 HA GLN 34 11.636 -6.088 5.344 93 1HB GLN 34 2HB GLN 34 11.509 -5.776 2.323 94 2HB GLN 34 1HB GLN 34 11.087 -7.306 3.069 95 1HG GLN 34 2HG GLN 34 9.330 -6.289 4.408 96 2HG GLN 34 1HG GLN 34 9.772 -4.680 3.909 97 1HE2 GLN 34 1HE2 GLN 34 10.070 -6.376 1.055 98 2HE2 GLN 34 2HE2 GLN 34 8.463 -6.238 0.526 99 H ARG 35 H ARG 35 14.006 -6.063 2.713 100 HA ARG 35 HA ARG 35 15.052 -8.648 3.840 101 1HB ARG 35 2HB ARG 35 15.737 -7.318 1.216 102 2HB ARG 35 1HB ARG 35 16.248 -8.900 1.768 103 1HG ARG 35 2HG ARG 35 13.830 -9.607 1.964 104 2HG ARG 35 1HG ARG 35 13.339 -8.041 1.349 105 1HD ARG 35 2HD ARG 35 14.549 -8.454 -0.758 106 2HD ARG 35 1HD ARG 35 15.059 -10.035 -0.180 107 HE ARG 35 HE ARG 35 12.627 -10.611 0.077 108 1HH1 ARG 35 1HH2 ARG 35 13.584 -8.198 -2.211 109 2HH1 ARG 35 2HH2 ARG 35 12.197 -8.331 -3.184 110 1HH2 ARG 35 2HH1 ARG 35 10.809 -10.867 -1.152 111 2HH2 ARG 35 1HH1 ARG 35 10.570 -9.973 -2.588 112 H TYR 36 H TYR 36 15.864 -5.594 4.378 113 HA TYR 36 HA TYR 36 18.697 -6.269 4.984 114 1HB TYR 36 2HB TYR 36 17.638 -3.974 3.343 115 2HB TYR 36 1HB TYR 36 18.975 -3.599 4.398 116 HD1 TYR 36 HD1 TYR 36 21.003 -5.301 4.307 117 HD2 TYR 36 HD2 TYR 36 18.157 -4.818 1.173 118 HE1 TYR 36 HE1 TYR 36 22.608 -6.216 2.711 119 HE2 TYR 36 HE2 TYR 36 19.781 -5.740 -0.426 120 HH TYR 36 HH TYR 36 22.909 -6.984 0.589 121 1HT TYR 36 1HT TYR 36 19.681 -4.459 6.555 122 2HT TYR 36 2HT TYR 36 18.619 -3.985 7.793 Start of MODEL 10 1 1H ACE 25 1HA ACE 25 2.995 6.756 -4.363 2 2H ACE 25 2HA ACE 25 1.772 8.020 -4.472 3 3H ACE 25 3HA ACE 25 1.963 7.106 -2.975 4 H ARG 25 H ARG 25 3.011 8.250 -1.456 5 HA ARG 25 HA ARG 25 5.170 10.149 -2.296 6 1HB ARG 25 2HB ARG 25 4.445 11.552 -0.355 7 2HB ARG 25 1HB ARG 25 3.217 11.431 -1.601 8 1HG ARG 25 2HG ARG 25 1.937 9.814 -0.330 9 2HG ARG 25 1HG ARG 25 3.229 9.553 0.814 10 1HD ARG 25 2HD ARG 25 1.473 12.029 0.435 11 2HD ARG 25 1HD ARG 25 1.567 11.064 1.889 12 HE ARG 25 HE ARG 25 3.301 13.234 1.163 13 1HH1 ARG 25 1HH2 ARG 25 3.326 10.136 2.603 14 2HH1 ARG 25 2HH2 ARG 25 4.667 10.410 3.632 15 1HH2 ARG 25 2HH1 ARG 25 5.091 13.709 2.449 16 2HH2 ARG 25 1HH1 ARG 25 5.725 12.522 3.504 17 H HIS 26 H HIS 26 5.776 7.585 -1.784 18 HA HIS 26 HA HIS 26 7.305 7.729 0.727 19 1HB HIS 26 2HB HIS 26 5.687 5.337 -0.327 20 2HB HIS 26 1HB HIS 26 6.813 5.214 1.014 21 HD1 HIS 26 HD1 HIS 26 6.246 7.077 2.986 22 HD2 HIS 26 HD2 HIS 26 3.188 5.955 0.412 23 HE1 HIS 26 HE1 HIS 26 4.047 7.653 4.033 24 H TYR 27 H TYR 27 9.006 5.676 0.531 25 HA TYR 27 HA TYR 27 10.002 5.687 -2.236 26 1HB TYR 27 2HB TYR 27 11.172 7.063 -0.064 27 2HB TYR 27 1HB TYR 27 12.046 5.551 -0.045 28 HD1 TYR 27 HD1 TYR 27 13.666 7.697 -0.297 29 HD2 TYR 27 HD2 TYR 27 11.445 5.965 -3.518 30 HE1 TYR 27 HE1 TYR 27 15.240 8.627 -1.910 31 HE2 TYR 27 HE2 TYR 27 13.032 6.910 -5.095 32 HH TYR 27 HH TYR 27 14.858 9.272 -4.695 33 H LYS 28 H LYS 28 11.541 3.973 -2.467 34 HA LYS 28 HA LYS 28 10.604 1.436 -2.378 35 1HB LYS 28 2HB LYS 28 12.941 0.652 -2.600 36 2HB LYS 28 1HB LYS 28 12.624 2.049 -3.603 37 1HG LYS 28 2HG LYS 28 13.693 3.504 -1.829 38 2HG LYS 28 1HG LYS 28 14.058 2.057 -0.908 39 1HD LYS 28 2HD LYS 28 15.172 1.290 -3.243 40 2HD LYS 28 1HD LYS 28 15.202 3.018 -3.539 41 1HE LYS 28 2HE LYS 28 17.305 2.287 -2.452 42 2HE LYS 28 1HE LYS 28 16.407 3.336 -1.348 43 1HZ LYS 28 HZ LYS 28 16.183 0.361 -1.276 44 H ASN 29 H ASN 29 11.956 2.985 0.296 45 HA ASN 29 HA ASN 29 12.928 1.452 2.194 46 1HB ASN 29 2HB ASN 29 11.712 3.725 2.522 47 2HB ASN 29 1HB ASN 29 10.293 2.767 2.930 48 1HD2 ASN 29 1HD2 ASN 29 12.588 4.417 4.509 49 2HD2 ASN 29 2HD2 ASN 29 12.814 3.405 5.850 50 H LEU 30 H LEU 30 9.503 1.219 1.812 51 HA LEU 30 HA LEU 30 8.754 -0.831 3.437 52 1HB LEU 30 2HB LEU 30 7.962 -0.599 0.505 53 2HB LEU 30 1HB LEU 30 7.192 -1.698 1.629 54 HG LEU 30 HG LEU 30 6.816 0.483 3.101 55 1HD1 LEU 30 1HD1 LEU 30 6.365 2.493 1.712 56 2HD1 LEU 30 2HD1 LEU 30 7.028 1.694 0.303 57 3HD1 LEU 30 3HD1 LEU 30 8.060 2.124 1.651 58 1HD2 LEU 30 1HD2 LEU 30 5.031 -0.934 2.147 59 2HD2 LEU 30 2HD2 LEU 30 5.200 -0.130 0.597 60 3HD2 LEU 30 3HD2 LEU 30 4.615 0.754 1.996 61 H ILE 31 H ILE 31 10.393 -1.333 0.450 62 HA ILE 31 HA ILE 31 10.629 -4.261 0.903 63 HB ILE 31 HB ILE 31 11.557 -2.564 -1.484 64 1HG1 ILE 31 2HG1 ILE 31 9.053 -4.315 -1.245 65 2HG1 ILE 31 1HG1 ILE 31 9.036 -2.563 -1.113 66 1HG2 ILE 31 1HG2 ILE 31 11.727 -4.763 -2.643 67 2HG2 ILE 31 2HG2 ILE 31 11.221 -5.593 -1.179 68 3HG2 ILE 31 3HG2 ILE 31 12.759 -4.751 -1.229 69 1HD1 ILE 31 1HD1 ILE 31 8.445 -3.246 -3.404 70 2HD1 ILE 31 2HD1 ILE 31 9.955 -4.110 -3.579 71 3HD1 ILE 31 3HD1 ILE 31 9.958 -2.358 -3.417 72 H GLU 32 H GLU 32 12.483 -1.525 0.218 73 HA GLU 32 HA GLU 32 15.140 -2.507 0.546 74 1HB GLU 32 2HB GLU 32 14.588 -0.340 -0.379 75 2HB GLU 32 1HB GLU 32 14.034 0.222 1.160 76 1HG GLU 32 2HG GLU 32 16.292 0.229 2.148 77 2HG GLU 32 1HG GLU 32 16.968 -0.586 0.732 78 H ARG 33 H ARG 33 12.813 -2.091 2.824 79 HA ARG 33 HA ARG 33 14.695 -2.059 5.144 80 1HB ARG 33 2HB ARG 33 12.445 -0.606 4.939 81 2HB ARG 33 1HB ARG 33 11.642 -2.076 5.392 82 1HG ARG 33 2HG ARG 33 11.938 -1.109 7.471 83 2HG ARG 33 1HG ARG 33 13.362 -2.129 7.405 84 1HD ARG 33 2HD ARG 33 14.651 -0.182 6.485 85 2HD ARG 33 1HD ARG 33 13.250 0.866 6.700 86 HE ARG 33 HE ARG 33 13.470 -0.036 9.213 87 1HH1 ARG 33 1HH2 ARG 33 15.967 0.942 7.046 88 2HH1 ARG 33 2HH2 ARG 33 17.063 1.427 8.265 89 1HH2 ARG 33 2HH1 ARG 33 14.852 0.568 10.879 90 2HH2 ARG 33 1HH1 ARG 33 16.397 1.201 10.515 91 H GLN 34 H GLN 34 11.792 -3.603 4.093 92 HA GLN 34 HA GLN 34 11.647 -5.906 5.592 93 1HB GLN 34 2HB GLN 34 9.977 -5.237 3.825 94 2HB GLN 34 1HB GLN 34 11.108 -5.739 2.583 95 1HG GLN 34 2HG GLN 34 11.030 -8.102 3.508 96 2HG GLN 34 1HG GLN 34 9.846 -7.561 4.684 97 1HE2 GLN 34 1HE2 GLN 34 7.781 -8.233 3.971 98 2HE2 GLN 34 2HE2 GLN 34 7.282 -8.185 2.347 99 H ARG 35 H ARG 35 13.597 -5.505 2.725 100 HA ARG 35 HA ARG 35 14.798 -8.198 3.098 101 1HB ARG 35 2HB ARG 35 13.991 -6.713 0.865 102 2HB ARG 35 1HB ARG 35 15.716 -6.554 0.802 103 1HG ARG 35 2HG ARG 35 15.098 -9.366 1.331 104 2HG ARG 35 1HG ARG 35 14.062 -8.814 0.038 105 1HD ARG 35 2HD ARG 35 16.085 -9.635 -0.931 106 2HD ARG 35 1HD ARG 35 16.122 -7.885 -1.150 107 HE ARG 35 HE ARG 35 17.417 -7.940 1.135 108 1HH1 ARG 35 1HH2 ARG 35 17.714 -10.228 -1.402 109 2HH1 ARG 35 2HH2 ARG 35 19.311 -10.728 -1.019 110 1HH2 ARG 35 2HH1 ARG 35 19.472 -8.493 1.716 111 2HH2 ARG 35 1HH1 ARG 35 20.371 -9.665 0.842 112 H TYR 36 H TYR 36 15.423 -5.773 4.712 113 HA TYR 36 HA TYR 36 18.396 -5.970 4.487 114 1HB TYR 36 2HB TYR 36 17.620 -3.772 3.569 115 2HB TYR 36 1HB TYR 36 16.787 -3.429 5.066 116 HD1 TYR 36 HD1 TYR 36 18.233 -1.306 4.761 117 HD2 TYR 36 HD2 TYR 36 19.953 -5.090 5.760 118 HE1 TYR 36 HE1 TYR 36 20.250 -0.191 5.624 119 HE2 TYR 36 HE2 TYR 36 21.921 -3.973 6.602 120 HH TYR 36 HH TYR 36 23.012 -1.985 6.845 121 1HT TYR 36 1HT TYR 36 15.854 -4.676 6.673 122 2HT TYR 36 2HT TYR 36 16.511 -5.391 8.083 Start of MODEL 11 1 1H ACE 25 1HA ACE 25 5.620 10.061 4.309 2 2H ACE 25 2HA ACE 25 4.539 9.558 3.010 3 3H ACE 25 3HA ACE 25 6.210 9.980 2.654 4 H ARG 25 H ARG 25 4.209 7.444 2.994 5 HA ARG 25 HA ARG 25 6.369 5.544 3.823 6 1HB ARG 25 2HB ARG 25 4.568 5.853 5.531 7 2HB ARG 25 1HB ARG 25 3.354 5.460 4.336 8 1HG ARG 25 2HG ARG 25 4.373 3.121 4.171 9 2HG ARG 25 1HG ARG 25 5.443 3.560 5.487 10 1HD ARG 25 2HD ARG 25 3.575 3.809 7.024 11 2HD ARG 25 1HD ARG 25 2.426 3.866 5.710 12 HE ARG 25 HE ARG 25 2.914 1.531 5.186 13 1HH1 ARG 25 1HH2 ARG 25 3.837 2.615 8.343 14 2HH1 ARG 25 2HH2 ARG 25 3.809 1.057 9.041 15 1HH2 ARG 25 2HH1 ARG 25 2.875 -0.506 6.035 16 2HH2 ARG 25 1HH1 ARG 25 3.240 -0.777 7.683 17 H HIS 26 H HIS 26 5.787 6.558 1.185 18 HA HIS 26 HA HIS 26 5.051 4.035 -0.175 19 1HB HIS 26 2HB HIS 26 3.151 5.710 -0.190 20 2HB HIS 26 1HB HIS 26 4.198 6.859 -1.006 21 HD1 HIS 26 HD1 HIS 26 5.207 5.729 -3.360 22 HD2 HIS 26 HD2 HIS 26 1.586 4.354 -1.858 23 HE1 HIS 26 HE1 HIS 26 3.917 4.595 -5.210 24 H TYR 27 H TYR 27 7.517 4.370 0.361 25 HA TYR 27 HA TYR 27 8.877 5.454 -2.066 26 1HB TYR 27 2HB TYR 27 9.872 5.330 0.839 27 2HB TYR 27 1HB TYR 27 10.761 6.002 -0.510 28 HD1 TYR 27 HD1 TYR 27 9.543 7.316 2.176 29 HD2 TYR 27 HD2 TYR 27 8.452 7.446 -1.950 30 HE1 TYR 27 HE1 TYR 27 8.447 9.460 2.513 31 HE2 TYR 27 HE2 TYR 27 7.361 9.584 -1.593 32 HH TYR 27 HH TYR 27 7.132 11.366 -0.117 33 H LYS 28 H LYS 28 11.395 4.253 -1.181 34 HA LYS 28 HA LYS 28 10.892 1.575 -2.338 35 1HB LYS 28 2HB LYS 28 12.851 3.232 -2.964 36 2HB LYS 28 1HB LYS 28 13.641 2.670 -1.505 37 1HG LYS 28 2HG LYS 28 13.577 0.355 -2.297 38 2HG LYS 28 1HG LYS 28 12.658 0.821 -3.703 39 1HD LYS 28 2HD LYS 28 14.956 0.538 -4.387 40 2HD LYS 28 1HD LYS 28 14.578 2.239 -4.464 41 1HE LYS 28 2HE LYS 28 16.859 1.629 -3.425 42 2HE LYS 28 1HE LYS 28 15.865 2.724 -2.468 43 1HZ LYS 28 HZ LYS 28 15.668 -0.197 -1.951 44 H ASN 29 H ASN 29 11.843 3.002 0.635 45 HA ASN 29 HA ASN 29 12.939 1.211 2.311 46 1HB ASN 29 2HB ASN 29 10.418 2.786 2.981 47 2HB ASN 29 1HB ASN 29 11.552 2.125 4.153 48 1HD2 ASN 29 1HD2 ASN 29 13.131 3.617 4.784 49 2HD2 ASN 29 2HD2 ASN 29 13.625 4.917 3.804 50 H LEU 30 H LEU 30 9.579 1.218 1.680 51 HA LEU 30 HA LEU 30 8.454 -0.766 3.123 52 1HB LEU 30 2HB LEU 30 8.147 -0.331 0.111 53 2HB LEU 30 1HB LEU 30 7.116 -1.420 0.999 54 HG LEU 30 HG LEU 30 6.012 0.751 0.626 55 1HD1 LEU 30 1HD1 LEU 30 6.695 0.321 3.571 56 2HD1 LEU 30 2HD1 LEU 30 5.426 -0.494 2.666 57 3HD1 LEU 30 3HD1 LEU 30 5.331 1.230 2.950 58 1HD2 LEU 30 1HD2 LEU 30 6.739 2.808 1.700 59 2HD2 LEU 30 2HD2 LEU 30 7.989 2.256 0.602 60 3HD2 LEU 30 3HD2 LEU 30 8.164 2.052 2.353 61 H ILE 31 H ILE 31 10.390 -1.327 0.300 62 HA ILE 31 HA ILE 31 10.484 -4.241 0.897 63 HB ILE 31 HB ILE 31 11.434 -2.757 -1.621 64 1HG1 ILE 31 2HG1 ILE 31 8.816 -4.276 -1.112 65 2HG1 ILE 31 1HG1 ILE 31 8.945 -2.535 -1.231 66 1HG2 ILE 31 1HG2 ILE 31 12.487 -5.010 -1.240 67 2HG2 ILE 31 2HG2 ILE 31 11.436 -5.038 -2.633 68 3HG2 ILE 31 3HG2 ILE 31 10.894 -5.728 -1.114 69 1HD1 ILE 31 1HD1 ILE 31 9.757 -2.718 -3.577 70 2HD1 ILE 31 2HD1 ILE 31 8.179 -3.449 -3.359 71 3HD1 ILE 31 3HD1 ILE 31 9.596 -4.469 -3.488 72 H GLU 32 H GLU 32 12.469 -1.657 -0.005 73 HA GLU 32 HA GLU 32 15.066 -2.643 0.251 74 1HB GLU 32 2HB GLU 32 14.265 -0.376 -0.523 75 2HB GLU 32 1HB GLU 32 14.195 0.114 1.144 76 1HG GLU 32 2HG GLU 32 16.553 0.156 1.410 77 2HG GLU 32 1HG GLU 32 16.839 -0.946 0.059 78 H ARG 33 H ARG 33 12.972 -1.933 2.804 79 HA ARG 33 HA ARG 33 15.078 -2.270 4.886 80 1HB ARG 33 2HB ARG 33 13.310 -0.319 4.860 81 2HB ARG 33 1HB ARG 33 12.137 -1.521 5.315 82 1HG ARG 33 2HG ARG 33 14.693 -0.975 6.909 83 2HG ARG 33 1HG ARG 33 13.189 -0.144 7.227 84 1HD ARG 33 2HD ARG 33 12.089 -2.327 7.798 85 2HD ARG 33 1HD ARG 33 13.582 -3.155 7.415 86 HE ARG 33 HE ARG 33 13.461 -1.059 9.531 87 1HH1 ARG 33 1HH2 ARG 33 14.296 -4.293 8.549 88 2HH1 ARG 33 2HH2 ARG 33 15.109 -4.679 9.990 89 1HH2 ARG 33 2HH1 ARG 33 14.492 -1.513 11.440 90 2HH2 ARG 33 1HH1 ARG 33 15.215 -3.045 11.698 91 H GLN 34 H GLN 34 12.137 -3.530 3.616 92 HA GLN 34 HA GLN 34 11.485 -5.622 5.403 93 1HB GLN 34 2HB GLN 34 10.508 -4.897 2.911 94 2HB GLN 34 1HB GLN 34 11.425 -6.304 2.458 95 1HG GLN 34 2HG GLN 34 9.246 -7.177 2.951 96 2HG GLN 34 1HG GLN 34 10.217 -7.586 4.346 97 1HE2 GLN 34 1HE2 GLN 34 9.254 -4.190 4.081 98 2HE2 GLN 34 2HE2 GLN 34 8.045 -4.311 5.264 99 H ARG 35 H ARG 35 13.663 -5.548 2.695 100 HA ARG 35 HA ARG 35 14.822 -8.185 3.295 101 1HB ARG 35 2HB ARG 35 15.570 -6.044 1.284 102 2HB ARG 35 1HB ARG 35 16.320 -7.617 1.439 103 1HG ARG 35 2HG ARG 35 14.125 -8.734 0.939 104 2HG ARG 35 1HG ARG 35 13.348 -7.165 0.894 105 1HD ARG 35 2HD ARG 35 13.997 -8.197 -1.391 106 2HD ARG 35 1HD ARG 35 14.438 -6.524 -1.103 107 HE ARG 35 HE ARG 35 16.299 -8.864 -0.712 108 1HH1 ARG 35 1HH2 ARG 35 15.763 -5.598 -1.740 109 2HH1 ARG 35 2HH2 ARG 35 17.380 -5.332 -2.231 110 1HH2 ARG 35 2HH1 ARG 35 18.436 -8.551 -1.314 111 2HH2 ARG 35 1HH1 ARG 35 18.933 -7.034 -1.932 112 H TYR 36 H TYR 36 15.083 -6.723 5.405 113 HA TYR 36 HA TYR 36 18.036 -6.294 5.702 114 1HB TYR 36 2HB TYR 36 16.648 -4.086 5.669 115 2HB TYR 36 1HB TYR 36 15.947 -4.629 7.182 116 HD1 TYR 36 HD1 TYR 36 17.586 -5.183 9.146 117 HD2 TYR 36 HD2 TYR 36 18.760 -3.004 5.676 118 HE1 TYR 36 HE1 TYR 36 19.526 -4.308 10.347 119 HE2 TYR 36 HE2 TYR 36 20.700 -2.137 6.895 120 HH TYR 36 HH TYR 36 22.106 -3.164 9.098 121 1HT TYR 36 1HT TYR 36 17.863 -8.609 6.428 122 2HT TYR 36 2HT TYR 36 17.248 -8.935 7.979 Start of MODEL 12 1 1H ACE 25 1HA ACE 25 9.478 10.377 -8.497 2 2H ACE 25 2HA ACE 25 8.145 9.739 -9.463 3 3H ACE 25 3HA ACE 25 9.451 8.671 -8.941 4 H ARG 25 H ARG 25 6.329 9.446 -8.261 5 HA ARG 25 HA ARG 25 6.557 9.271 -5.325 6 1HB ARG 25 2HB ARG 25 4.099 9.223 -7.137 7 2HB ARG 25 1HB ARG 25 4.068 9.299 -5.388 8 1HG ARG 25 2HG ARG 25 5.465 11.443 -5.542 9 2HG ARG 25 1HG ARG 25 5.245 11.386 -7.280 10 1HD ARG 25 2HD ARG 25 2.829 11.509 -7.052 11 2HD ARG 25 1HD ARG 25 2.884 11.450 -5.316 12 HE ARG 25 HE ARG 25 3.724 13.686 -7.078 13 1HH1 ARG 25 1HH2 ARG 25 3.484 12.416 -3.888 14 2HH1 ARG 25 2HH2 ARG 25 3.587 13.928 -3.094 15 1HH2 ARG 25 2HH1 ARG 25 3.916 15.701 -6.127 16 2HH2 ARG 25 1HH1 ARG 25 3.887 15.867 -4.427 17 H HIS 26 H HIS 26 7.811 7.266 -5.796 18 HA HIS 26 HA HIS 26 6.021 4.905 -5.817 19 1HB HIS 26 2HB HIS 26 7.997 5.229 -7.643 20 2HB HIS 26 1HB HIS 26 9.020 4.703 -6.314 21 HD1 HIS 26 HD1 HIS 26 5.932 3.547 -8.151 22 HD2 HIS 26 HD2 HIS 26 9.085 2.040 -5.882 23 HE1 HIS 26 HE1 HIS 26 5.823 1.049 -8.144 24 H TYR 27 H TYR 27 7.387 3.047 -4.476 25 HA TYR 27 HA TYR 27 8.338 4.342 -1.990 26 1HB TYR 27 2HB TYR 27 6.652 1.829 -2.224 27 2HB TYR 27 1HB TYR 27 7.196 2.595 -0.752 28 HD1 TYR 27 HD1 TYR 27 6.644 5.297 -0.744 29 HD2 TYR 27 HD2 TYR 27 4.412 2.297 -2.792 30 HE1 TYR 27 HE1 TYR 27 4.687 6.759 -0.765 31 HE2 TYR 27 HE2 TYR 27 2.457 3.777 -2.807 32 HH TYR 27 HH TYR 27 2.222 6.474 -2.708 33 H LYS 28 H LYS 28 10.331 3.763 -1.547 34 HA LYS 28 HA LYS 28 11.462 1.234 -2.685 35 1HB LYS 28 2HB LYS 28 12.725 3.367 -3.135 36 2HB LYS 28 1HB LYS 28 12.898 3.652 -1.416 37 1HG LYS 28 2HG LYS 28 14.084 1.312 -1.338 38 2HG LYS 28 1HG LYS 28 14.172 1.440 -3.079 39 1HD LYS 28 2HD LYS 28 15.391 3.581 -2.901 40 2HD LYS 28 1HD LYS 28 15.256 3.546 -1.156 41 1HE LYS 28 2HE LYS 28 16.862 1.644 -2.910 42 2HE LYS 28 1HE LYS 28 17.457 2.716 -1.649 43 1HZ LYS 28 HZ LYS 28 15.793 0.289 -1.174 44 H ASN 29 H ASN 29 11.844 3.132 0.209 45 HA ASN 29 HA ASN 29 12.878 1.632 2.134 46 1HB ASN 29 2HB ASN 29 10.260 3.184 2.467 47 2HB ASN 29 1HB ASN 29 11.208 2.574 3.815 48 1HD2 ASN 29 1HD2 ASN 29 10.736 5.410 2.176 49 2HD2 ASN 29 2HD2 ASN 29 12.293 6.054 2.380 50 H LEU 30 H LEU 30 9.512 1.341 1.532 51 HA LEU 30 HA LEU 30 8.540 -0.576 3.145 52 1HB LEU 30 2HB LEU 30 7.647 0.532 0.822 53 2HB LEU 30 1HB LEU 30 7.985 -1.072 0.216 54 HG LEU 30 HG LEU 30 6.220 -0.472 2.618 55 1HD1 LEU 30 1HD1 LEU 30 5.230 0.364 0.516 56 2HD1 LEU 30 2HD1 LEU 30 4.338 -1.036 1.071 57 3HD1 LEU 30 3HD1 LEU 30 5.478 -1.194 -0.250 58 1HD2 LEU 30 1HD2 LEU 30 6.623 -3.080 1.066 59 2HD2 LEU 30 2HD2 LEU 30 5.452 -2.843 2.352 60 3HD2 LEU 30 3HD2 LEU 30 7.158 -2.771 2.707 61 H ILE 31 H ILE 31 10.518 -1.259 0.381 62 HA ILE 31 HA ILE 31 10.705 -4.116 1.190 63 HB ILE 31 HB ILE 31 11.903 -2.956 -1.373 64 1HG1 ILE 31 2HG1 ILE 31 9.595 -4.072 -2.323 65 2HG1 ILE 31 1HG1 ILE 31 9.007 -3.575 -0.751 66 1HG2 ILE 31 1HG2 ILE 31 11.616 -5.295 -2.175 67 2HG2 ILE 31 2HG2 ILE 31 10.888 -5.745 -0.644 68 3HG2 ILE 31 3HG2 ILE 31 12.579 -5.275 -0.712 69 1HD1 ILE 31 1HD1 ILE 31 10.305 -1.739 -2.812 70 2HD1 ILE 31 2HD1 ILE 31 9.708 -1.206 -1.261 71 3HD1 ILE 31 3HD1 ILE 31 8.599 -1.823 -2.457 72 H GLU 32 H GLU 32 12.654 -1.441 0.419 73 HA GLU 32 HA GLU 32 15.248 -2.547 0.790 74 1HB GLU 32 2HB GLU 32 14.612 -0.110 0.075 75 2HB GLU 32 1HB GLU 32 14.583 0.251 1.780 76 1HG GLU 32 2HG GLU 32 16.926 -0.057 2.095 77 2HG GLU 32 1HG GLU 32 17.092 -1.090 0.684 78 H ARG 33 H ARG 33 12.915 -1.825 3.149 79 HA ARG 33 HA ARG 33 14.839 -2.289 5.387 80 1HB ARG 33 2HB ARG 33 13.119 -0.273 5.236 81 2HB ARG 33 1HB ARG 33 11.889 -1.472 5.572 82 1HG ARG 33 2HG ARG 33 13.157 -2.045 7.722 83 2HG ARG 33 1HG ARG 33 14.223 -0.688 7.390 84 1HD ARG 33 2HD ARG 33 12.111 0.773 7.240 85 2HD ARG 33 1HD ARG 33 11.205 -0.579 7.910 86 HE ARG 33 HE ARG 33 12.879 -0.516 9.838 87 1HH1 ARG 33 1HH2 ARG 33 11.980 2.327 8.084 88 2HH1 ARG 33 2HH2 ARG 33 12.351 3.408 9.351 89 1HH2 ARG 33 2HH1 ARG 33 13.345 0.847 11.553 90 2HH2 ARG 33 1HH1 ARG 33 13.126 2.531 11.386 91 H GLN 34 H GLN 34 12.581 -3.906 3.554 92 HA GLN 34 HA GLN 34 11.895 -5.888 5.643 93 1HB GLN 34 2HB GLN 34 10.126 -5.115 4.015 94 2HB GLN 34 1HB GLN 34 11.085 -5.712 2.677 95 1HG GLN 34 2HG GLN 34 10.872 -8.038 3.471 96 2HG GLN 34 1HG GLN 34 10.027 -7.498 4.912 97 1HE2 GLN 34 1HE2 GLN 34 7.816 -8.056 4.632 98 2HE2 GLN 34 2HE2 GLN 34 6.966 -7.842 3.176 99 H ARG 35 H ARG 35 13.480 -5.769 2.507 100 HA ARG 35 HA ARG 35 14.676 -8.464 2.911 101 1HB ARG 35 2HB ARG 35 13.532 -7.603 0.856 102 2HB ARG 35 1HB ARG 35 14.948 -6.625 0.506 103 1HG ARG 35 2HG ARG 35 16.364 -8.752 0.534 104 2HG ARG 35 1HG ARG 35 14.911 -9.692 0.791 105 1HD ARG 35 2HD ARG 35 15.217 -9.860 -1.514 106 2HD ARG 35 1HD ARG 35 14.028 -8.566 -1.434 107 HE ARG 35 HE ARG 35 16.139 -7.024 -1.449 108 1HH1 ARG 35 1HH2 ARG 35 15.802 -9.991 -3.219 109 2HH1 ARG 35 2HH2 ARG 35 16.908 -9.565 -4.448 110 1HH2 ARG 35 2HH1 ARG 35 17.578 -6.411 -3.065 111 2HH2 ARG 35 1HH1 ARG 35 17.936 -7.472 -4.367 112 H TYR 36 H TYR 36 15.443 -6.743 4.605 113 HA TYR 36 HA TYR 36 18.256 -5.917 3.904 114 1HB TYR 36 2HB TYR 36 16.637 -4.160 4.837 115 2HB TYR 36 1HB TYR 36 16.603 -5.056 6.342 116 HD1 TYR 36 HD1 TYR 36 19.013 -5.558 7.433 117 HD2 TYR 36 HD2 TYR 36 18.270 -2.533 4.520 118 HE1 TYR 36 HE1 TYR 36 21.041 -4.401 8.114 119 HE2 TYR 36 HE2 TYR 36 20.321 -1.378 5.216 120 HH TYR 36 HH TYR 36 22.552 -2.756 7.501 121 1HT TYR 36 1HT TYR 36 16.362 -7.577 6.501 122 2HT TYR 36 2HT TYR 36 17.700 -8.490 7.030 Start of MODEL 13 1 1H ACE 25 1HA ACE 25 -2.539 1.008 -4.450 2 2H ACE 25 2HA ACE 25 -1.885 0.408 -2.923 3 3H ACE 25 3HA ACE 25 -1.191 -0.128 -4.454 4 H ARG 25 H ARG 25 -0.561 1.841 -1.937 5 HA ARG 25 HA ARG 25 0.957 3.789 -3.636 6 1HB ARG 25 2HB ARG 25 -0.936 4.716 -2.138 7 2HB ARG 25 1HB ARG 25 0.030 4.220 -0.755 8 1HG ARG 25 2HG ARG 25 1.832 5.681 -1.316 9 2HG ARG 25 1HG ARG 25 1.243 5.980 -2.931 10 1HD ARG 25 2HD ARG 25 -0.897 7.027 -1.583 11 2HD ARG 25 1HD ARG 25 0.256 7.054 -0.272 12 HE ARG 25 HE ARG 25 1.384 8.808 -1.299 13 1HH1 ARG 25 1HH2 ARG 25 -0.549 7.095 -3.508 14 2HH1 ARG 25 2HH2 ARG 25 -0.371 8.163 -4.840 15 1HH2 ARG 25 2HH1 ARG 25 1.745 10.318 -2.984 16 2HH2 ARG 25 1HH1 ARG 25 1.014 10.075 -4.510 17 H HIS 26 H HIS 26 2.587 2.236 -3.782 18 HA HIS 26 HA HIS 26 4.027 1.550 -1.307 19 1HB HIS 26 2HB HIS 26 4.270 0.525 -4.161 20 2HB HIS 26 1HB HIS 26 5.294 -0.035 -2.854 21 HD1 HIS 26 HD1 HIS 26 3.915 -1.169 -0.792 22 HD2 HIS 26 HD2 HIS 26 1.870 -0.638 -4.379 23 HE1 HIS 26 HE1 HIS 26 1.860 -2.585 -0.781 24 H TYR 27 H TYR 27 6.354 1.662 -1.297 25 HA TYR 27 HA TYR 27 7.555 3.793 -2.954 26 1HB TYR 27 2HB TYR 27 7.025 3.751 -0.036 27 2HB TYR 27 1HB TYR 27 8.720 4.062 -0.346 28 HD1 TYR 27 HD1 TYR 27 9.082 5.830 -2.395 29 HD2 TYR 27 HD2 TYR 27 5.588 5.561 0.029 30 HE1 TYR 27 HE1 TYR 27 8.516 8.126 -2.970 31 HE2 TYR 27 HE2 TYR 27 5.020 7.874 -0.552 32 HH TYR 27 HH TYR 27 7.200 9.982 -2.154 33 H LYS 28 H LYS 28 10.041 3.663 -1.813 34 HA LYS 28 HA LYS 28 10.948 0.984 -2.739 35 1HB LYS 28 2HB LYS 28 11.882 3.490 -3.372 36 2HB LYS 28 1HB LYS 28 12.910 3.183 -1.988 37 1HG LYS 28 2HG LYS 28 12.666 1.237 -4.298 38 2HG LYS 28 1HG LYS 28 13.855 2.523 -4.258 39 1HD LYS 28 2HD LYS 28 13.597 0.447 -2.080 40 2HD LYS 28 1HD LYS 28 14.614 0.242 -3.484 41 1HE LYS 28 2HE LYS 28 16.227 1.636 -2.714 42 2HE LYS 28 1HE LYS 28 15.085 2.874 -2.183 43 1HZ LYS 28 HZ LYS 28 14.721 1.626 -0.163 44 H ASN 29 H ASN 29 11.772 3.191 -0.103 45 HA ASN 29 HA ASN 29 13.241 1.729 1.590 46 1HB ASN 29 2HB ASN 29 11.891 4.056 1.928 47 2HB ASN 29 1HB ASN 29 10.914 3.042 2.976 48 1HD2 ASN 29 1HD2 ASN 29 13.616 4.959 2.917 49 2HD2 ASN 29 2HD2 ASN 29 14.439 4.311 4.253 50 H LEU 30 H LEU 30 9.810 1.497 1.614 51 HA LEU 30 HA LEU 30 9.278 -0.364 3.595 52 1HB LEU 30 2HB LEU 30 8.051 -0.210 0.813 53 2HB LEU 30 1HB LEU 30 7.444 -1.291 2.043 54 HG LEU 30 HG LEU 30 7.086 0.665 3.557 55 1HD1 LEU 30 1HD1 LEU 30 7.003 2.953 2.508 56 2HD1 LEU 30 2HD1 LEU 30 7.828 2.284 1.107 57 3HD1 LEU 30 3HD1 LEU 30 8.622 2.340 2.680 58 1HD2 LEU 30 1HD2 LEU 30 5.653 0.779 0.878 59 2HD2 LEU 30 2HD2 LEU 30 5.062 1.487 2.370 60 3HD2 LEU 30 3HD2 LEU 30 5.224 -0.248 2.238 61 H ILE 31 H ILE 31 10.426 -1.063 0.390 62 HA ILE 31 HA ILE 31 10.534 -3.962 0.887 63 HB ILE 31 HB ILE 31 11.762 -2.246 -1.371 64 1HG1 ILE 31 2HG1 ILE 31 9.192 -3.912 -1.372 65 2HG1 ILE 31 1HG1 ILE 31 9.226 -2.170 -1.213 66 1HG2 ILE 31 1HG2 ILE 31 11.987 -4.405 -2.604 67 2HG2 ILE 31 2HG2 ILE 31 11.314 -5.268 -1.232 68 3HG2 ILE 31 3HG2 ILE 31 12.876 -4.475 -1.102 69 1HD1 ILE 31 1HD1 ILE 31 10.246 -3.714 -3.636 70 2HD1 ILE 31 2HD1 ILE 31 10.343 -1.967 -3.428 71 3HD1 ILE 31 3HD1 ILE 31 8.783 -2.753 -3.545 72 H GLU 32 H GLU 32 12.630 -1.380 0.410 73 HA GLU 32 HA GLU 32 15.199 -2.336 0.908 74 1HB GLU 32 2HB GLU 32 14.116 0.103 0.595 75 2HB GLU 32 1HB GLU 32 14.434 0.238 2.295 76 1HG GLU 32 2HG GLU 32 16.542 0.967 1.661 77 2HG GLU 32 1HG GLU 32 16.905 -0.712 1.290 78 H ARG 33 H ARG 33 12.672 -1.917 3.216 79 HA ARG 33 HA ARG 33 14.329 -2.430 5.571 80 1HB ARG 33 2HB ARG 33 11.364 -1.942 5.137 81 2HB ARG 33 1HB ARG 33 12.060 -2.201 6.708 82 1HG ARG 33 2HG ARG 33 12.921 0.001 4.816 83 2HG ARG 33 1HG ARG 33 11.680 0.240 6.019 84 1HD ARG 33 2HD ARG 33 13.706 -0.740 7.637 85 2HD ARG 33 1HD ARG 33 14.628 -0.122 6.300 86 HE ARG 33 HE ARG 33 13.842 2.068 6.640 87 1HH1 ARG 33 1HH2 ARG 33 12.520 -0.208 8.879 88 2HH1 ARG 33 2HH2 ARG 33 12.024 0.949 10.036 89 1HH2 ARG 33 2HH1 ARG 33 13.194 3.664 8.114 90 2HH2 ARG 33 1HH1 ARG 33 12.409 3.226 9.569 91 H GLN 34 H GLN 34 12.186 -4.217 3.592 92 HA GLN 34 HA GLN 34 11.958 -6.393 5.591 93 1HB GLN 34 2HB GLN 34 10.820 -6.028 2.756 94 2HB GLN 34 1HB GLN 34 10.395 -7.348 3.854 95 1HG GLN 34 2HG GLN 34 9.658 -5.703 5.587 96 2HG GLN 34 1HG GLN 34 10.121 -4.369 4.573 97 1HE2 GLN 34 1HE2 GLN 34 8.460 -6.839 2.756 98 2HE2 GLN 34 2HE2 GLN 34 6.961 -6.032 2.803 99 H ARG 35 H ARG 35 13.735 -5.550 2.720 100 HA ARG 35 HA ARG 35 15.007 -8.277 2.700 101 1HB ARG 35 2HB ARG 35 15.159 -5.919 0.761 102 2HB ARG 35 1HB ARG 35 16.246 -7.289 0.716 103 1HG ARG 35 2HG ARG 35 14.271 -8.838 0.345 104 2HG ARG 35 1HG ARG 35 13.206 -7.443 0.377 105 1HD ARG 35 2HD ARG 35 14.154 -6.527 -1.646 106 2HD ARG 35 1HD ARG 35 15.512 -7.628 -1.612 107 HE ARG 35 HE ARG 35 12.656 -8.469 -2.030 108 1HH1 ARG 35 1HH2 ARG 35 16.036 -8.825 -2.837 109 2HH1 ARG 35 2HH2 ARG 35 15.762 -10.057 -3.978 110 1HH2 ARG 35 2HH1 ARG 35 12.302 -10.103 -3.536 111 2HH2 ARG 35 1HH1 ARG 35 13.616 -10.810 -4.372 112 H TYR 36 H TYR 36 15.378 -6.760 4.855 113 HA TYR 36 HA TYR 36 18.258 -5.924 4.717 114 1HB TYR 36 2HB TYR 36 16.624 -3.978 5.045 115 2HB TYR 36 1HB TYR 36 16.115 -4.711 6.551 116 HD1 TYR 36 HD1 TYR 36 17.819 -4.922 8.447 117 HD2 TYR 36 HD2 TYR 36 18.688 -2.772 4.876 118 HE1 TYR 36 HE1 TYR 36 19.729 -3.856 9.560 119 HE2 TYR 36 HE2 TYR 36 20.597 -1.702 5.997 120 HH TYR 36 HH TYR 36 21.149 -1.850 9.348 121 1HT TYR 36 1HT TYR 36 19.377 -6.251 6.955 122 2HT TYR 36 2HT TYR 36 18.837 -7.588 7.865 Start of MODEL 14 1 1H ACE 25 1HA ACE 25 16.221 7.792 -6.155 2 2H ACE 25 2HA ACE 25 14.502 8.144 -6.032 3 3H ACE 25 3HA ACE 25 15.065 6.470 -5.956 4 H ARG 25 H ARG 25 14.927 5.737 -3.916 5 HA ARG 25 HA ARG 25 15.112 5.562 -1.585 6 1HB ARG 25 2HB ARG 25 16.781 8.116 -1.776 7 2HB ARG 25 1HB ARG 25 16.704 7.029 -0.416 8 1HG ARG 25 2HG ARG 25 17.676 5.194 -1.717 9 2HG ARG 25 1HG ARG 25 17.668 6.165 -3.178 10 1HD ARG 25 2HD ARG 25 19.230 7.812 -2.020 11 2HD ARG 25 1HD ARG 25 19.259 6.741 -0.645 12 HE ARG 25 HE ARG 25 20.271 4.998 -1.974 13 1HH1 ARG 25 1HH2 ARG 25 20.210 8.119 -3.475 14 2HH1 ARG 25 2HH2 ARG 25 21.491 7.799 -4.556 15 1HH2 ARG 25 2HH1 ARG 25 21.924 4.506 -3.367 16 2HH2 ARG 25 1HH1 ARG 25 22.491 5.657 -4.499 17 H HIS 26 H HIS 26 12.835 6.545 -2.497 18 HA HIS 26 HA HIS 26 12.160 8.838 -0.742 19 1HB HIS 26 2HB HIS 26 10.597 7.743 -3.164 20 2HB HIS 26 1HB HIS 26 10.152 9.137 -2.204 21 HD1 HIS 26 HD1 HIS 26 10.503 9.592 -5.079 22 HD2 HIS 26 HD2 HIS 26 13.700 9.853 -2.430 23 HE1 HIS 26 HE1 HIS 26 12.293 11.009 -6.088 24 H TYR 27 H TYR 27 10.181 6.249 -2.127 25 HA TYR 27 HA TYR 27 9.529 5.362 0.654 26 1HB TYR 27 2HB TYR 27 7.795 6.554 -1.316 27 2HB TYR 27 1HB TYR 27 7.318 4.869 -1.116 28 HD1 TYR 27 HD1 TYR 27 8.571 7.656 1.082 29 HD2 TYR 27 HD2 TYR 27 5.734 4.511 0.609 30 HE1 TYR 27 HE1 TYR 27 7.610 8.200 3.253 31 HE2 TYR 27 HE2 TYR 27 4.773 5.064 2.795 32 HH TYR 27 HH TYR 27 5.584 7.917 4.509 33 H LYS 28 H LYS 28 11.407 4.444 -1.247 34 HA LYS 28 HA LYS 28 10.525 1.914 -2.362 35 1HB LYS 28 2HB LYS 28 12.929 1.525 -2.764 36 2HB LYS 28 1HB LYS 28 12.578 3.175 -3.199 37 1HG LYS 28 2HG LYS 28 13.529 3.962 -1.019 38 2HG LYS 28 1HG LYS 28 13.802 2.303 -0.546 39 1HD LYS 28 2HD LYS 28 15.242 2.070 -2.684 40 2HD LYS 28 1HD LYS 28 15.181 3.809 -2.805 41 1HE LYS 28 2HE LYS 28 17.207 3.067 -1.533 42 2HE LYS 28 1HE LYS 28 16.139 3.941 -0.428 43 HZ LYS 28 HZ LYS 28 15.230 1.720 0.259 44 H ASN 29 H ASN 29 11.774 3.135 0.519 45 HA ASN 29 HA ASN 29 12.776 1.478 2.258 46 1HB ASN 29 2HB ASN 29 10.174 3.034 2.693 47 2HB ASN 29 1HB ASN 29 11.028 2.247 4.008 48 1HD2 ASN 29 1HD2 ASN 29 10.964 5.203 2.146 49 2HD2 ASN 29 2HD2 ASN 29 12.431 5.783 2.732 50 H LEU 30 H LEU 30 9.421 1.161 1.584 51 HA LEU 30 HA LEU 30 8.484 -0.936 2.993 52 1HB LEU 30 2HB LEU 30 8.111 -0.297 0.048 53 2HB LEU 30 1HB LEU 30 7.340 -1.710 0.728 54 HG LEU 30 HG LEU 30 6.269 -0.290 2.468 55 1HD1 LEU 30 1HD1 LEU 30 7.354 2.076 0.871 56 2HD1 LEU 30 2HD1 LEU 30 7.806 1.660 2.524 57 3HD1 LEU 30 3HD1 LEU 30 6.182 2.176 2.163 58 1HD2 LEU 30 1HD2 LEU 30 5.725 0.527 -0.418 59 2HD2 LEU 30 2HD2 LEU 30 4.593 0.735 0.910 60 3HD2 LEU 30 3HD2 LEU 30 5.057 -0.877 0.400 61 H ILE 31 H ILE 31 10.534 -1.345 0.246 62 HA ILE 31 HA ILE 31 10.736 -4.272 0.792 63 HB ILE 31 HB ILE 31 11.699 -2.664 -1.651 64 1HG1 ILE 31 2HG1 ILE 31 9.226 -4.442 -1.324 65 2HG1 ILE 31 1HG1 ILE 31 9.196 -2.693 -1.361 66 1HG2 ILE 31 1HG2 ILE 31 12.958 -4.818 -1.287 67 2HG2 ILE 31 2HG2 ILE 31 11.967 -4.899 -2.721 68 3HG2 ILE 31 3HG2 ILE 31 11.434 -5.683 -1.247 69 1HD1 ILE 31 1HD1 ILE 31 10.131 -2.702 -3.681 70 2HD1 ILE 31 2HD1 ILE 31 8.622 -3.583 -3.577 71 3HD1 ILE 31 3HD1 ILE 31 10.126 -4.459 -3.672 72 H GLU 32 H GLU 32 12.770 -1.726 -0.137 73 HA GLU 32 HA GLU 32 15.319 -2.672 0.358 74 1HB GLU 32 2HB GLU 32 14.722 -0.290 -0.441 75 2HB GLU 32 1HB GLU 32 14.469 0.111 1.238 76 1HG GLU 32 2HG GLU 32 16.757 0.000 1.819 77 2HG GLU 32 1HG GLU 32 17.157 -1.139 0.541 78 H ARG 33 H ARG 33 13.060 -1.810 2.810 79 HA ARG 33 HA ARG 33 15.086 -2.243 4.952 80 1HB ARG 33 2HB ARG 33 13.508 -0.187 4.888 81 2HB ARG 33 1HB ARG 33 12.198 -1.293 5.225 82 1HG ARG 33 2HG ARG 33 13.558 -2.016 7.327 83 2HG ARG 33 1HG ARG 33 14.595 -0.640 6.995 84 1HD ARG 33 2HD ARG 33 12.513 0.827 6.974 85 2HD ARG 33 1HD ARG 33 11.574 -0.532 7.535 86 HE ARG 33 HE ARG 33 13.611 1.004 9.034 87 1HH1 ARG 33 1HH2 ARG 33 11.570 -1.764 8.951 88 2HH1 ARG 33 2HH2 ARG 33 11.545 -2.011 10.648 89 1HH2 ARG 33 2HH1 ARG 33 13.642 0.768 11.262 90 2HH2 ARG 33 1HH1 ARG 33 12.781 -0.508 11.996 91 H GLN 34 H GLN 34 12.371 -3.744 3.511 92 HA GLN 34 HA GLN 34 11.735 -5.498 5.735 93 1HB GLN 34 2HB GLN 34 10.101 -4.931 3.906 94 2HB GLN 34 1HB GLN 34 11.125 -5.726 2.728 95 1HG GLN 34 2HG GLN 34 9.811 -7.154 5.080 96 2HG GLN 34 1HG GLN 34 9.175 -7.145 3.446 97 1HE2 GLN 34 1HE2 GLN 34 10.745 -9.215 5.403 98 2HE2 GLN 34 2HE2 GLN 34 11.742 -9.975 4.258 99 H ARG 35 H ARG 35 13.494 -5.878 2.696 100 HA ARG 35 HA ARG 35 14.586 -8.480 3.634 101 1HB ARG 35 2HB ARG 35 13.743 -8.093 1.419 102 2HB ARG 35 1HB ARG 35 15.039 -6.960 1.042 103 1HG ARG 35 2HG ARG 35 16.732 -8.853 1.499 104 2HG ARG 35 1HG ARG 35 15.388 -9.948 1.731 105 1HD ARG 35 2HD ARG 35 16.290 -10.246 -0.509 106 2HD ARG 35 1HD ARG 35 14.674 -9.574 -0.660 107 HE ARG 35 HE ARG 35 15.851 -7.313 -0.787 108 1HH1 ARG 35 1HH2 ARG 35 17.371 -10.185 -2.011 109 2HH1 ARG 35 2HH2 ARG 35 18.357 -9.357 -3.138 110 1HH2 ARG 35 2HH1 ARG 35 17.084 -6.199 -2.181 111 2HH2 ARG 35 1HH1 ARG 35 18.173 -6.981 -3.244 112 H TYR 36 H TYR 36 15.244 -6.759 5.236 113 HA TYR 36 HA TYR 36 18.196 -6.309 4.836 114 1HB TYR 36 2HB TYR 36 16.721 -4.136 4.701 115 2HB TYR 36 1HB TYR 36 16.523 -4.322 6.439 116 HD1 TYR 36 HD1 TYR 36 19.091 -4.140 3.748 117 HD2 TYR 36 HD2 TYR 36 18.327 -3.617 7.908 118 HE1 TYR 36 HE1 TYR 36 21.320 -3.179 4.034 119 HE2 TYR 36 HE2 TYR 36 20.573 -2.645 8.185 120 HH TYR 36 HH TYR 36 22.518 -1.706 5.569 121 1HT TYR 36 1HT TYR 36 17.420 -8.608 6.126 122 2HT TYR 36 2HT TYR 36 17.651 -8.450 7.805 Start of MODEL 15 1 1H ACE 25 1HA ACE 25 9.000 5.725 -6.422 2 2H ACE 25 2HA ACE 25 10.124 4.440 -5.983 3 3H ACE 25 3HA ACE 25 10.268 5.236 -7.553 4 H ARG 25 H ARG 25 11.878 6.644 -7.595 5 HA ARG 25 HA ARG 25 13.566 8.113 -6.983 6 1HB ARG 25 2HB ARG 25 11.468 9.531 -6.774 7 2HB ARG 25 1HB ARG 25 11.400 9.158 -5.070 8 1HG ARG 25 2HG ARG 25 13.666 10.201 -4.750 9 2HG ARG 25 1HG ARG 25 13.733 10.564 -6.464 10 1HD ARG 25 2HD ARG 25 11.575 11.953 -6.153 11 2HD ARG 25 1HD ARG 25 11.727 11.644 -4.449 12 HE ARG 25 HE ARG 25 13.793 12.860 -4.348 13 1HH1 ARG 25 1HH2 ARG 25 12.170 13.093 -7.379 14 2HH1 ARG 25 2HH2 ARG 25 12.949 14.532 -7.879 15 1HH2 ARG 25 2HH1 ARG 25 14.866 14.727 -4.927 16 2HH2 ARG 25 1HH1 ARG 25 14.557 15.479 -6.429 17 H HIS 26 H HIS 26 12.082 7.903 -3.758 18 HA HIS 26 HA HIS 26 14.337 6.323 -2.739 19 1HB HIS 26 2HB HIS 26 14.916 8.893 -2.641 20 2HB HIS 26 1HB HIS 26 13.663 9.007 -1.415 21 HD1 HIS 26 HD1 HIS 26 14.133 6.814 0.456 22 HD2 HIS 26 HD2 HIS 26 17.277 8.698 -1.518 23 HE1 HIS 26 HE1 HIS 26 16.261 6.433 1.735 24 H TYR 27 H TYR 27 11.572 5.935 -3.203 25 HA TYR 27 HA TYR 27 10.529 5.666 -0.415 26 1HB TYR 27 2HB TYR 27 9.292 6.614 -2.944 27 2HB TYR 27 1HB TYR 27 8.306 5.452 -2.082 28 HD1 TYR 27 HD1 TYR 27 10.549 8.296 -1.016 29 HD2 TYR 27 HD2 TYR 27 6.690 6.515 -0.767 30 HE1 TYR 27 HE1 TYR 27 9.828 10.059 0.531 31 HE2 TYR 27 HE2 TYR 27 5.981 8.277 0.779 32 HH TYR 27 HH TYR 27 7.279 9.851 2.477 33 H LYS 28 H LYS 28 12.151 3.831 -2.043 34 HA LYS 28 HA LYS 28 10.328 1.554 -2.440 35 1HB LYS 28 2HB LYS 28 12.280 0.337 -3.125 36 2HB LYS 28 1HB LYS 28 12.385 1.897 -3.879 37 1HG LYS 28 2HG LYS 28 14.214 2.589 -2.525 38 2HG LYS 28 1HG LYS 28 13.881 1.386 -1.290 39 1HD LYS 28 2HD LYS 28 14.439 -0.427 -3.008 40 2HD LYS 28 1HD LYS 28 14.877 0.842 -4.133 41 1HE LYS 28 2HE LYS 28 16.821 -0.236 -2.807 42 2HE LYS 28 1HE LYS 28 16.767 1.524 -2.780 43 1HZ LYS 28 HZ LYS 28 15.606 1.355 -0.600 44 H ASN 29 H ASN 29 11.703 3.084 0.067 45 HA ASN 29 HA ASN 29 12.812 1.656 2.003 46 1HB ASN 29 2HB ASN 29 10.752 3.744 2.027 47 2HB ASN 29 1HB ASN 29 10.569 2.689 3.413 48 1HD2 ASN 29 1HD2 ASN 29 12.255 5.429 2.386 49 2HD2 ASN 29 2HD2 ASN 29 13.521 5.319 3.512 50 H LEU 30 H LEU 30 9.425 1.434 1.533 51 HA LEU 30 HA LEU 30 8.492 -0.423 3.291 52 1HB LEU 30 2HB LEU 30 7.870 -0.253 0.301 53 2HB LEU 30 1HB LEU 30 6.976 -1.287 1.385 54 HG LEU 30 HG LEU 30 6.324 0.677 2.760 55 1HD1 LEU 30 1HD1 LEU 30 7.669 2.365 0.597 56 2HD1 LEU 30 2HD1 LEU 30 8.115 2.309 2.308 57 3HD1 LEU 30 3HD1 LEU 30 6.588 2.981 1.827 58 1HD2 LEU 30 1HD2 LEU 30 4.704 1.625 1.107 59 2HD2 LEU 30 2HD2 LEU 30 4.828 -0.115 0.968 60 3HD2 LEU 30 3HD2 LEU 30 5.633 0.916 -0.199 61 H ILE 31 H ILE 31 10.245 -1.143 0.428 62 HA ILE 31 HA ILE 31 10.447 -4.020 1.178 63 HB ILE 31 HB ILE 31 11.325 -2.652 -1.421 64 1HG1 ILE 31 2HG1 ILE 31 8.785 -4.261 -0.824 65 2HG1 ILE 31 1HG1 ILE 31 8.822 -2.520 -1.008 66 1HG2 ILE 31 1HG2 ILE 31 12.452 -4.861 -0.905 67 2HG2 ILE 31 2HG2 ILE 31 11.407 -5.006 -2.295 68 3HG2 ILE 31 3HG2 ILE 31 10.880 -5.612 -0.738 69 1HD1 ILE 31 1HD1 ILE 31 9.645 -2.790 -3.362 70 2HD1 ILE 31 2HD1 ILE 31 8.099 -3.568 -3.103 71 3HD1 ILE 31 3HD1 ILE 31 9.550 -4.537 -3.184 72 H GLU 32 H GLU 32 12.267 -1.243 0.534 73 HA GLU 32 HA GLU 32 14.895 -2.174 0.562 74 1HB GLU 32 2HB GLU 32 14.123 0.362 0.553 75 2HB GLU 32 1HB GLU 32 14.280 0.249 2.304 76 1HG GLU 32 2HG GLU 32 16.465 1.021 1.450 77 2HG GLU 32 1HG GLU 32 16.703 -0.666 1.903 78 H ARG 33 H ARG 33 12.955 -1.555 3.445 79 HA ARG 33 HA ARG 33 15.131 -2.737 5.091 80 1HB ARG 33 2HB ARG 33 12.579 -1.274 5.798 81 2HB ARG 33 1HB ARG 33 13.696 -1.980 6.927 82 1HG ARG 33 2HG ARG 33 15.507 -0.527 5.558 83 2HG ARG 33 1HG ARG 33 14.094 0.392 5.072 84 1HD ARG 33 2HD ARG 33 15.039 -0.111 7.932 85 2HD ARG 33 1HD ARG 33 15.067 1.396 7.050 86 HE ARG 33 HE ARG 33 12.669 1.488 7.024 87 1HH1 ARG 33 1HH2 ARG 33 13.996 -0.931 9.167 88 2HH1 ARG 33 2HH2 ARG 33 12.627 -0.976 10.183 89 1HH2 ARG 33 2HH1 ARG 33 10.849 1.431 8.319 90 2HH2 ARG 33 1HH1 ARG 33 10.768 0.377 9.658 91 H GLN 34 H GLN 34 13.086 -4.070 3.324 92 HA GLN 34 HA GLN 34 11.813 -5.931 5.266 93 1HB GLN 34 2HB GLN 34 10.559 -5.071 3.181 94 2HB GLN 34 1HB GLN 34 11.741 -5.884 2.174 95 1HG GLN 34 2HG GLN 34 11.073 -8.085 3.213 96 2HG GLN 34 1HG GLN 34 9.797 -7.230 4.077 97 1HE2 GLN 34 1HE2 GLN 34 7.825 -7.395 2.896 98 2HE2 GLN 34 2HE2 GLN 34 7.768 -7.355 1.199 99 H ARG 35 H ARG 35 13.744 -6.018 2.309 100 HA ARG 35 HA ARG 35 14.936 -8.522 2.577 101 1HB ARG 35 2HB ARG 35 16.931 -7.563 1.296 102 2HB ARG 35 1HB ARG 35 15.380 -7.262 0.538 103 1HG ARG 35 2HG ARG 35 15.409 -4.954 1.039 104 2HG ARG 35 1HG ARG 35 16.499 -5.116 2.392 105 1HD ARG 35 2HD ARG 35 17.679 -4.092 0.566 106 2HD ARG 35 1HD ARG 35 18.373 -5.653 0.910 107 HE ARG 35 HE ARG 35 17.120 -6.611 -0.975 108 1HH1 ARG 35 1HH2 ARG 35 17.458 -3.140 -0.899 109 2HH1 ARG 35 2HH2 ARG 35 17.153 -2.929 -2.541 110 1HH2 ARG 35 2HH1 ARG 35 16.789 -6.367 -3.216 111 2HH2 ARG 35 1HH1 ARG 35 16.797 -4.795 -3.881 112 H TYR 36 H TYR 36 15.810 -5.650 3.939 113 HA TYR 36 HA TYR 36 17.593 -6.949 5.970 114 1HB TYR 36 2HB TYR 36 18.809 -5.495 4.057 115 2HB TYR 36 1HB TYR 36 18.105 -4.119 4.888 116 HD1 TYR 36 HD1 TYR 36 20.129 -7.208 5.596 117 HD2 TYR 36 HD2 TYR 36 19.299 -3.172 6.700 118 HE1 TYR 36 HE1 TYR 36 21.955 -7.271 7.214 119 HE2 TYR 36 HE2 TYR 36 21.143 -3.256 8.322 120 HH TYR 36 HH TYR 36 23.523 -5.293 8.284 121 1HT TYR 36 1HT TYR 36 15.026 -6.802 6.453 122 2HT TYR 36 2HT TYR 36 14.572 -5.429 7.355 Start of MODEL 16 1 1H ACE 25 1HA ACE 25 16.841 9.514 -0.102 2 2H ACE 25 2HA ACE 25 16.928 11.250 0.154 3 3H ACE 25 3HA ACE 25 16.669 10.616 -1.472 4 H ARG 25 H ARG 25 14.574 10.992 -2.069 5 HA ARG 25 HA ARG 25 12.423 10.706 0.005 6 1HB ARG 25 2HB ARG 25 11.141 12.390 -1.274 7 2HB ARG 25 1HB ARG 25 12.682 13.053 -0.781 8 1HG ARG 25 2HG ARG 25 13.601 12.709 -3.063 9 2HG ARG 25 1HG ARG 25 12.125 11.923 -3.591 10 1HD ARG 25 2HD ARG 25 10.892 14.070 -2.940 11 2HD ARG 25 1HD ARG 25 12.466 14.844 -2.808 12 HE ARG 25 HE ARG 25 12.869 14.005 -5.186 13 1HH1 ARG 25 1HH2 ARG 25 9.683 14.795 -4.055 14 2HH1 ARG 25 2HH2 ARG 25 9.082 15.201 -5.605 15 1HH2 ARG 25 2HH1 ARG 25 12.105 14.486 -7.230 16 2HH2 ARG 25 1HH1 ARG 25 10.489 14.994 -7.463 17 H HIS 26 H HIS 26 13.085 8.379 -1.047 18 HA HIS 26 HA HIS 26 11.136 7.931 -3.232 19 1HB HIS 26 2HB HIS 26 13.552 6.179 -2.579 20 2HB HIS 26 1HB HIS 26 12.540 6.082 -4.008 21 HD1 HIS 26 HD1 HIS 26 15.256 8.134 -2.513 22 HD2 HIS 26 HD2 HIS 26 12.914 8.047 -5.948 23 HE1 HIS 26 HE1 HIS 26 16.210 9.722 -4.199 24 H TYR 27 H TYR 27 9.933 5.988 -3.201 25 HA TYR 27 HA TYR 27 9.269 5.078 -0.440 26 1HB TYR 27 2HB TYR 27 7.790 5.245 -3.036 27 2HB TYR 27 1HB TYR 27 7.293 4.060 -1.852 28 HD1 TYR 27 HD1 TYR 27 8.325 7.716 -1.682 29 HD2 TYR 27 HD2 TYR 27 5.500 4.724 -0.564 30 HE1 TYR 27 HE1 TYR 27 7.038 9.386 -0.448 31 HE2 TYR 27 HE2 TYR 27 4.219 6.400 0.667 32 HH TYR 27 HH TYR 27 5.081 9.798 0.710 33 H LYS 28 H LYS 28 11.507 4.101 -1.771 34 HA LYS 28 HA LYS 28 11.015 1.354 -2.717 35 1HB LYS 28 2HB LYS 28 13.079 2.779 -3.380 36 2HB LYS 28 1HB LYS 28 13.677 2.587 -1.745 37 1HG LYS 28 2HG LYS 28 13.838 0.161 -2.025 38 2HG LYS 28 1HG LYS 28 13.028 0.232 -3.570 39 1HD LYS 28 2HD LYS 28 15.430 0.012 -3.935 40 2HD LYS 28 1HD LYS 28 14.941 1.603 -4.475 41 1HE LYS 28 2HE LYS 28 17.077 1.586 -3.108 42 2HE LYS 28 1HE LYS 28 15.839 2.621 -2.407 43 1HZ LYS 28 HZ LYS 28 16.275 -0.208 -1.513 44 H ASN 29 H ASN 29 11.908 3.043 0.082 45 HA ASN 29 HA ASN 29 12.752 1.624 2.109 46 1HB ASN 29 2HB ASN 29 10.273 3.369 2.034 47 2HB ASN 29 1HB ASN 29 10.813 2.665 3.554 48 1HD2 ASN 29 1HD2 ASN 29 11.445 5.317 1.333 49 2HD2 ASN 29 2HD2 ASN 29 12.874 5.778 2.110 50 H LEU 30 H LEU 30 9.407 1.316 1.469 51 HA LEU 30 HA LEU 30 8.405 -0.529 3.132 52 1HB LEU 30 2HB LEU 30 8.049 -0.388 0.115 53 2HB LEU 30 1HB LEU 30 7.127 -1.505 1.094 54 HG LEU 30 HG LEU 30 6.195 0.370 2.413 55 1HD1 LEU 30 1HD1 LEU 30 6.445 2.723 1.637 56 2HD1 LEU 30 2HD1 LEU 30 7.674 2.223 0.487 57 3HD1 LEU 30 3HD1 LEU 30 7.957 2.094 2.228 58 1HD2 LEU 30 1HD2 LEU 30 4.746 1.316 0.604 59 2HD2 LEU 30 2HD2 LEU 30 4.974 -0.410 0.426 60 3HD2 LEU 30 3HD2 LEU 30 5.865 0.699 -0.600 61 H ILE 31 H ILE 31 10.353 -1.309 0.411 62 HA ILE 31 HA ILE 31 10.556 -4.150 1.295 63 HB ILE 31 HB ILE 31 11.522 -2.948 -1.343 64 1HG1 ILE 31 2HG1 ILE 31 9.107 -2.498 -1.239 65 2HG1 ILE 31 1HG1 ILE 31 9.368 -3.832 -2.329 66 1HG2 ILE 31 1HG2 ILE 31 10.849 -5.823 -0.560 67 2HG2 ILE 31 2HG2 ILE 31 12.464 -5.183 -0.797 68 3HG2 ILE 31 3HG2 ILE 31 11.357 -5.291 -2.152 69 1HD1 ILE 31 1HD1 ILE 31 8.709 -5.451 -0.537 70 2HD1 ILE 31 2HD1 ILE 31 7.443 -4.280 -0.832 71 3HD1 ILE 31 3HD1 ILE 31 8.460 -4.125 0.583 72 H GLU 32 H GLU 32 12.324 -1.390 0.552 73 HA GLU 32 HA GLU 32 14.996 -2.208 0.670 74 1HB GLU 32 2HB GLU 32 13.871 0.212 0.419 75 2HB GLU 32 1HB GLU 32 14.236 0.300 2.136 76 1HG GLU 32 2HG GLU 32 16.456 0.692 1.783 77 2HG GLU 32 1HG GLU 32 16.601 -0.613 0.605 78 H ARG 33 H ARG 33 12.894 -1.592 3.421 79 HA ARG 33 HA ARG 33 15.102 -2.453 5.273 80 1HB ARG 33 2HB ARG 33 13.558 -0.342 5.712 81 2HB ARG 33 1HB ARG 33 12.349 -1.515 6.178 82 1HG ARG 33 2HG ARG 33 14.409 -2.491 7.687 83 2HG ARG 33 1HG ARG 33 14.989 -0.852 7.523 84 1HD ARG 33 2HD ARG 33 13.679 -1.008 9.624 85 2HD ARG 33 1HD ARG 33 12.810 -0.015 8.490 86 HE ARG 33 HE ARG 33 11.301 -1.804 8.003 87 1HH1 ARG 33 1HH2 ARG 33 13.554 -2.617 10.493 88 2HH1 ARG 33 2HH2 ARG 33 12.632 -3.927 11.093 89 1HH2 ARG 33 2HH1 ARG 33 10.082 -3.478 8.700 90 2HH2 ARG 33 1HH1 ARG 33 10.579 -4.440 10.023 91 H GLN 34 H GLN 34 12.922 -3.873 3.502 92 HA GLN 34 HA GLN 34 11.847 -5.835 5.437 93 1HB GLN 34 2HB GLN 34 10.539 -4.737 3.472 94 2HB GLN 34 1HB GLN 34 11.466 -5.777 2.410 95 1HG GLN 34 2HG GLN 34 10.496 -7.771 3.276 96 2HG GLN 34 1HG GLN 34 9.836 -6.952 4.688 97 1HE2 GLN 34 1HE2 GLN 34 7.908 -5.722 4.406 98 2HE2 GLN 34 2HE2 GLN 34 7.033 -5.710 2.952 99 H ARG 35 H ARG 35 13.729 -5.847 2.432 100 HA ARG 35 HA ARG 35 14.795 -8.553 3.177 101 1HB ARG 35 2HB ARG 35 14.941 -6.981 0.594 102 2HB ARG 35 1HB ARG 35 15.671 -8.556 0.872 103 1HG ARG 35 2HG ARG 35 13.042 -9.038 1.705 104 2HG ARG 35 1HG ARG 35 12.753 -7.851 0.450 105 1HD ARG 35 2HD ARG 35 14.292 -10.477 0.121 106 2HD ARG 35 1HD ARG 35 12.677 -10.079 -0.487 107 HE ARG 35 HE ARG 35 14.757 -8.210 -1.320 108 1HH1 ARG 35 1HH2 ARG 35 13.133 -11.143 -2.040 109 2HH1 ARG 35 2HH2 ARG 35 13.456 -11.130 -3.723 110 1HH2 ARG 35 2HH1 ARG 35 15.217 -8.061 -3.508 111 2HH2 ARG 35 1HH1 ARG 35 14.708 -9.295 -4.582 112 H TYR 36 H TYR 36 15.626 -6.830 4.742 113 HA TYR 36 HA TYR 36 18.514 -6.432 4.133 114 1HB TYR 36 2HB TYR 36 17.386 -4.211 3.902 115 2HB TYR 36 1HB TYR 36 16.636 -4.410 5.479 116 HD1 TYR 36 HD1 TYR 36 20.117 -4.746 4.069 117 HD2 TYR 36 HD2 TYR 36 17.664 -3.152 7.164 118 HE1 TYR 36 HE1 TYR 36 22.094 -3.775 5.143 119 HE2 TYR 36 HE2 TYR 36 19.643 -2.180 8.226 120 HH TYR 36 HH TYR 36 22.093 -2.565 8.284 121 1HT TYR 36 1HT TYR 36 19.599 -5.900 6.544 122 2HT TYR 36 2HT TYR 36 19.041 -6.977 7.737 Start of MODEL 17 1 1H ACE 25 1HA ACE 25 4.965 -0.659 -8.666 2 2H ACE 25 2HA ACE 25 4.168 -0.661 -7.099 3 3H ACE 25 3HA ACE 25 5.176 -2.028 -7.571 4 H ARG 25 H ARG 25 6.823 0.496 -8.742 5 HA ARG 25 HA ARG 25 8.543 0.621 -6.316 6 1HB ARG 25 2HB ARG 25 8.991 1.362 -9.249 7 2HB ARG 25 1HB ARG 25 10.184 1.663 -8.014 8 1HG ARG 25 2HG ARG 25 9.000 -1.119 -8.484 9 2HG ARG 25 1HG ARG 25 10.413 -0.567 -9.353 10 1HD ARG 25 2HD ARG 25 10.165 -0.783 -6.297 11 2HD ARG 25 1HD ARG 25 11.074 -1.862 -7.330 12 HE ARG 25 HE ARG 25 12.476 0.034 -8.041 13 1HH1 ARG 25 1HH2 ARG 25 10.757 0.420 -5.081 14 2HH1 ARG 25 2HH2 ARG 25 11.830 1.580 -4.423 15 1HH2 ARG 25 2HH1 ARG 25 13.866 1.553 -7.316 16 2HH2 ARG 25 1HH1 ARG 25 13.691 2.249 -5.771 17 H HIS 26 H HIS 26 6.472 1.829 -5.756 18 HA HIS 26 HA HIS 26 6.697 4.724 -6.309 19 1HB HIS 26 2HB HIS 26 4.545 3.281 -4.647 20 2HB HIS 26 1HB HIS 26 4.450 4.905 -5.303 21 HD1 HIS 26 HD1 HIS 26 4.701 4.889 -8.093 22 HD2 HIS 26 HD2 HIS 26 3.405 1.436 -6.173 23 HE1 HIS 26 HE1 HIS 26 3.569 3.410 -9.753 24 H TYR 27 H TYR 27 6.917 2.289 -3.851 25 HA TYR 27 HA TYR 27 8.105 4.236 -1.964 26 1HB TYR 27 2HB TYR 27 6.586 1.659 -1.325 27 2HB TYR 27 1HB TYR 27 7.178 2.830 -0.171 28 HD1 TYR 27 HD1 TYR 27 6.324 5.400 -0.852 29 HD2 TYR 27 HD2 TYR 27 4.253 1.761 -1.648 30 HE1 TYR 27 HE1 TYR 27 4.210 6.621 -0.967 31 HE2 TYR 27 HE2 TYR 27 2.143 2.996 -1.754 32 HH TYR 27 HH TYR 27 1.350 5.265 -2.160 33 H LYS 28 H LYS 28 10.153 3.668 -1.469 34 HA LYS 28 HA LYS 28 11.227 1.080 -2.539 35 1HB LYS 28 2HB LYS 28 12.425 3.231 -3.242 36 2HB LYS 28 1HB LYS 28 12.783 3.542 -1.561 37 1HG LYS 28 2HG LYS 28 14.011 1.368 -1.402 38 2HG LYS 28 1HG LYS 28 13.748 1.075 -3.102 39 1HD LYS 28 2HD LYS 28 15.091 3.035 -3.696 40 2HD LYS 28 1HD LYS 28 15.170 3.546 -2.021 41 1HE LYS 28 2HE LYS 28 16.372 0.959 -3.132 42 2HE LYS 28 1HE LYS 28 17.264 2.393 -2.630 43 1HZ LYS 28 HZ LYS 28 16.201 2.007 -0.337 44 H ASN 29 H ASN 29 11.695 3.105 0.310 45 HA ASN 29 HA ASN 29 13.048 1.538 2.072 46 1HB ASN 29 2HB ASN 29 11.812 3.822 2.517 47 2HB ASN 29 1HB ASN 29 10.456 2.828 3.030 48 1HD2 ASN 29 1HD2 ASN 29 13.069 4.408 4.275 49 2HD2 ASN 29 2HD2 ASN 29 13.326 3.426 5.636 50 H LEU 30 H LEU 30 9.643 1.364 1.674 51 HA LEU 30 HA LEU 30 8.685 -0.614 3.242 52 1HB LEU 30 2HB LEU 30 7.695 0.706 1.061 53 2HB LEU 30 1HB LEU 30 7.951 -0.858 0.325 54 HG LEU 30 HG LEU 30 6.321 -0.360 2.834 55 1HD1 LEU 30 1HD1 LEU 30 5.234 0.587 0.838 56 2HD1 LEU 30 2HD1 LEU 30 4.362 -0.837 1.366 57 3HD1 LEU 30 3HD1 LEU 30 5.425 -0.927 -0.028 58 1HD2 LEU 30 1HD2 LEU 30 7.209 -2.692 2.777 59 2HD2 LEU 30 2HD2 LEU 30 6.610 -2.890 1.135 60 3HD2 LEU 30 3HD2 LEU 30 5.493 -2.710 2.478 61 H ILE 31 H ILE 31 10.485 -1.112 0.354 62 HA ILE 31 HA ILE 31 10.592 -4.041 0.700 63 HB ILE 31 HB ILE 31 11.722 -2.214 -1.493 64 1HG1 ILE 31 2HG1 ILE 31 9.171 -3.911 -1.616 65 2HG1 ILE 31 1HG1 ILE 31 9.133 -2.224 -1.183 66 1HG2 ILE 31 1HG2 ILE 31 11.242 -5.236 -1.478 67 2HG2 ILE 31 2HG2 ILE 31 12.816 -4.468 -1.373 68 3HG2 ILE 31 3HG2 ILE 31 11.864 -4.310 -2.831 69 1HD1 ILE 31 1HD1 ILE 31 10.161 -1.608 -3.353 70 2HD1 ILE 31 2HD1 ILE 31 8.665 -2.491 -3.566 71 3HD1 ILE 31 3HD1 ILE 31 10.194 -3.299 -3.828 72 H GLU 32 H GLU 32 12.694 -1.428 0.241 73 HA GLU 32 HA GLU 32 15.239 -2.435 0.633 74 1HB GLU 32 2HB GLU 32 14.312 0.119 0.428 75 2HB GLU 32 1HB GLU 32 14.722 0.135 2.125 76 1HG GLU 32 2HG GLU 32 16.850 0.732 1.327 77 2HG GLU 32 1HG GLU 32 17.038 -0.999 1.090 78 H ARG 33 H ARG 33 13.032 -1.747 3.241 79 HA ARG 33 HA ARG 33 15.036 -2.609 5.277 80 1HB ARG 33 2HB ARG 33 13.714 -0.419 5.457 81 2HB ARG 33 1HB ARG 33 12.275 -1.382 5.685 82 1HG ARG 33 2HG ARG 33 13.244 -2.382 7.771 83 2HG ARG 33 1HG ARG 33 14.733 -1.490 7.493 84 1HD ARG 33 2HD ARG 33 13.362 0.652 7.544 85 2HD ARG 33 1HD ARG 33 11.970 -0.291 8.012 86 HE ARG 33 HE ARG 33 14.539 -0.140 9.575 87 1HH1 ARG 33 1HH2 ARG 33 11.095 -0.413 9.555 88 2HH1 ARG 33 2HH2 ARG 33 10.924 -0.352 11.262 89 1HH2 ARG 33 2HH1 ARG 33 14.389 -0.112 11.781 90 2HH2 ARG 33 1HH1 ARG 33 12.873 -0.221 12.559 91 H GLN 34 H GLN 34 12.627 -3.912 3.496 92 HA GLN 34 HA GLN 34 11.689 -5.855 5.538 93 1HB GLN 34 2HB GLN 34 10.112 -4.778 3.958 94 2HB GLN 34 1HB GLN 34 11.006 -5.365 2.568 95 1HG GLN 34 2HG GLN 34 10.356 -7.715 3.141 96 2HG GLN 34 1HG GLN 34 9.554 -7.144 4.592 97 1HE2 GLN 34 1HE2 GLN 34 8.712 -4.658 2.674 98 2HE2 GLN 34 2HE2 GLN 34 7.346 -5.337 1.917 99 H ARG 35 H ARG 35 13.639 -5.456 2.648 100 HA ARG 35 HA ARG 35 14.645 -8.245 2.695 101 1HB ARG 35 2HB ARG 35 15.377 -5.803 1.036 102 2HB ARG 35 1HB ARG 35 16.228 -7.311 0.940 103 1HG ARG 35 2HG ARG 35 13.251 -7.298 0.446 104 2HG ARG 35 1HG ARG 35 14.294 -6.679 -0.814 105 1HD ARG 35 2HD ARG 35 15.588 -9.076 -0.263 106 2HD ARG 35 1HD ARG 35 13.953 -9.504 0.173 107 HE ARG 35 HE ARG 35 13.194 -8.768 -2.064 108 1HH1 ARG 35 1HH2 ARG 35 16.603 -9.477 -1.693 109 2HH1 ARG 35 2HH2 ARG 35 16.865 -9.704 -3.358 110 1HH2 ARG 35 2HH1 ARG 35 13.526 -9.114 -4.241 111 2HH2 ARG 35 1HH1 ARG 35 15.073 -9.530 -4.838 112 H TYR 36 H TYR 36 15.069 -7.116 5.028 113 HA TYR 36 HA TYR 36 18.026 -6.518 5.087 114 1HB TYR 36 2HB TYR 36 16.387 -4.572 5.731 115 2HB TYR 36 1HB TYR 36 16.145 -5.457 7.233 116 HD1 TYR 36 HD1 TYR 36 18.418 -6.239 8.471 117 HD2 TYR 36 HD2 TYR 36 18.211 -3.112 5.570 118 HE1 TYR 36 HE1 TYR 36 20.533 -5.345 9.280 119 HE2 TYR 36 HE2 TYR 36 20.331 -2.219 6.405 120 HH TYR 36 HH TYR 36 21.959 -3.526 9.222 121 1HT TYR 36 1HT TYR 36 15.425 -7.786 7.265 122 2HT TYR 36 2HT TYR 36 16.468 -8.904 8.020 Start of MODEL 18 1 1H ACE 25 1HA ACE 25 4.373 13.635 -3.052 2 2H ACE 25 2HA ACE 25 5.381 12.451 -2.216 3 3H ACE 25 3HA ACE 25 3.701 12.686 -1.725 4 H ARG 25 H ARG 25 5.653 10.664 -3.376 5 HA ARG 25 HA ARG 25 3.394 9.587 -5.012 6 1HB ARG 25 2HB ARG 25 6.363 9.906 -5.773 7 2HB ARG 25 1HB ARG 25 5.239 8.904 -6.691 8 1HG ARG 25 2HG ARG 25 3.771 10.857 -7.094 9 2HG ARG 25 1HG ARG 25 4.770 11.873 -6.096 10 1HD ARG 25 2HD ARG 25 5.727 10.546 -8.659 11 2HD ARG 25 1HD ARG 25 5.158 12.200 -8.559 12 HE ARG 25 HE ARG 25 6.976 12.624 -6.883 13 1HH1 ARG 25 1HH2 ARG 25 7.355 10.068 -9.198 14 2HH1 ARG 25 2HH2 ARG 25 9.062 10.085 -9.150 15 1HH2 ARG 25 2HH1 ARG 25 9.193 12.689 -6.785 16 2HH2 ARG 25 1HH1 ARG 25 10.138 11.636 -7.740 17 H HIS 26 H HIS 26 6.518 7.993 -4.899 18 HA HIS 26 HA HIS 26 5.543 6.237 -2.742 19 1HB HIS 26 2HB HIS 26 6.109 4.196 -3.982 20 2HB HIS 26 1HB HIS 26 5.035 5.142 -4.986 21 HD1 HIS 26 HD1 HIS 26 6.698 3.098 -6.331 22 HD2 HIS 26 HD2 HIS 26 8.052 6.995 -5.786 23 HE1 HIS 26 HE1 HIS 26 8.461 3.598 -8.024 24 H TYR 27 H TYR 27 7.400 4.652 -2.059 25 HA TYR 27 HA TYR 27 10.052 5.829 -2.353 26 1HB TYR 27 2HB TYR 27 10.268 5.569 0.171 27 2HB TYR 27 1HB TYR 27 9.114 6.818 -0.254 28 HD1 TYR 27 HD1 TYR 27 6.601 6.159 -0.270 29 HD2 TYR 27 HD2 TYR 27 9.610 3.690 1.416 30 HE1 TYR 27 HE1 TYR 27 4.889 4.923 0.959 31 HE2 TYR 27 HE2 TYR 27 7.879 2.443 2.667 32 HH TYR 27 HH TYR 27 4.468 3.155 2.334 33 H LYS 28 H LYS 28 11.565 4.142 -1.381 34 HA LYS 28 HA LYS 28 10.653 1.465 -2.253 35 1HB LYS 28 2HB LYS 28 13.029 0.989 -2.486 36 2HB LYS 28 1HB LYS 28 12.583 2.417 -3.392 37 1HG LYS 28 2HG LYS 28 13.481 3.827 -1.457 38 2HG LYS 28 1HG LYS 28 13.990 2.342 -0.682 39 1HD LYS 28 2HD LYS 28 15.165 1.944 -3.092 40 2HD LYS 28 1HD LYS 28 15.039 3.691 -3.172 41 1HE LYS 28 2HE LYS 28 17.198 2.991 -2.169 42 2HE LYS 28 1HE LYS 28 16.241 3.838 -0.949 43 1HZ LYS 28 HZ LYS 28 16.234 0.858 -1.250 44 H ASN 29 H ASN 29 11.457 3.069 0.614 45 HA ASN 29 HA ASN 29 12.647 1.396 2.391 46 1HB ASN 29 2HB ASN 29 11.382 3.524 3.098 47 2HB ASN 29 1HB ASN 29 9.916 2.556 3.126 48 1HD2 ASN 29 1HD2 ASN 29 9.555 1.209 4.940 49 2HD2 ASN 29 2HD2 ASN 29 10.678 1.083 6.204 50 H LEU 30 H LEU 30 9.331 1.068 1.508 51 HA LEU 30 HA LEU 30 8.309 -1.056 2.828 52 1HB LEU 30 2HB LEU 30 8.180 -0.362 -0.109 53 2HB LEU 30 1HB LEU 30 7.456 -1.872 0.393 54 HG LEU 30 HG LEU 30 6.745 0.784 1.750 55 1HD1 LEU 30 1HD1 LEU 30 6.166 0.859 -0.694 56 2HD1 LEU 30 2HD1 LEU 30 4.730 0.762 0.303 57 3HD1 LEU 30 3HD1 LEU 30 5.316 -0.668 -0.532 58 1HD2 LEU 30 1HD2 LEU 30 4.777 -0.532 2.485 59 2HD2 LEU 30 2HD2 LEU 30 6.230 -1.361 2.995 60 3HD2 LEU 30 3HD2 LEU 30 5.344 -1.935 1.597 61 H ILE 31 H ILE 31 10.563 -1.418 0.212 62 HA ILE 31 HA ILE 31 10.865 -4.309 0.882 63 HB ILE 31 HB ILE 31 11.805 -2.741 -1.580 64 1HG1 ILE 31 2HG1 ILE 31 9.513 -4.746 -1.206 65 2HG1 ILE 31 1HG1 ILE 31 9.303 -3.019 -1.368 66 1HG2 ILE 31 1HG2 ILE 31 11.789 -5.742 -1.040 67 2HG2 ILE 31 2HG2 ILE 31 13.244 -4.756 -1.049 68 3HG2 ILE 31 3HG2 ILE 31 12.340 -4.982 -2.527 69 1HD1 ILE 31 1HD1 ILE 31 10.325 -3.114 -3.662 70 2HD1 ILE 31 2HD1 ILE 31 8.882 -4.093 -3.525 71 3HD1 ILE 31 3HD1 ILE 31 10.456 -4.859 -3.515 72 H GLU 32 H GLU 32 12.723 -1.618 0.029 73 HA GLU 32 HA GLU 32 15.339 -2.302 0.501 74 1HB GLU 32 2HB GLU 32 14.574 -0.066 -0.261 75 2HB GLU 32 1HB GLU 32 14.078 0.316 1.375 76 1HG GLU 32 2HG GLU 32 16.437 0.320 2.157 77 2HG GLU 32 1HG GLU 32 16.993 -0.301 0.600 78 H ARG 33 H ARG 33 13.124 -1.486 3.098 79 HA ARG 33 HA ARG 33 15.302 -2.063 5.072 80 1HB ARG 33 2HB ARG 33 13.645 0.051 5.017 81 2HB ARG 33 1HB ARG 33 12.548 -1.052 5.821 82 1HG ARG 33 2HG ARG 33 14.253 -1.418 7.625 83 2HG ARG 33 1HG ARG 33 15.357 -0.334 6.796 84 1HD ARG 33 2HD ARG 33 13.586 1.490 6.935 85 2HD ARG 33 1HD ARG 33 12.635 0.452 7.961 86 HE ARG 33 HE ARG 33 15.372 1.532 8.588 87 1HH1 ARG 33 1HH2 ARG 33 12.379 0.209 9.726 88 2HH1 ARG 33 2HH2 ARG 33 12.702 0.526 11.378 89 1HH2 ARG 33 2HH1 ARG 33 15.852 1.936 10.706 90 2HH2 ARG 33 1HH1 ARG 33 14.760 1.493 11.940 91 H GLN 34 H GLN 34 12.779 -3.576 3.571 92 HA GLN 34 HA GLN 34 12.021 -5.384 5.770 93 1HB GLN 34 2HB GLN 34 10.338 -4.389 4.204 94 2HB GLN 34 1HB GLN 34 11.067 -5.258 2.876 95 1HG GLN 34 2HG GLN 34 10.520 -7.433 4.010 96 2HG GLN 34 1HG GLN 34 9.789 -6.544 5.336 97 1HE2 GLN 34 1HE2 GLN 34 7.557 -6.106 5.064 98 2HE2 GLN 34 2HE2 GLN 34 6.743 -6.209 3.576 99 H ARG 35 H ARG 35 13.450 -5.750 2.541 100 HA ARG 35 HA ARG 35 14.060 -8.587 3.110 101 1HB ARG 35 2HB ARG 35 14.837 -6.860 0.696 102 2HB ARG 35 1HB ARG 35 15.035 -8.597 0.797 103 1HG ARG 35 2HG ARG 35 12.485 -8.764 1.145 104 2HG ARG 35 1HG ARG 35 12.390 -7.052 0.823 105 1HD ARG 35 2HD ARG 35 11.906 -8.116 -1.250 106 2HD ARG 35 1HD ARG 35 13.536 -7.514 -1.441 107 HE ARG 35 HE ARG 35 14.356 -9.818 -0.843 108 1HH1 ARG 35 1HH2 ARG 35 11.149 -9.423 -2.116 109 2HH1 ARG 35 2HH2 ARG 35 11.058 -10.994 -2.757 110 1HH2 ARG 35 2HH1 ARG 35 14.269 -11.906 -1.653 111 2HH2 ARG 35 1HH1 ARG 35 12.872 -12.458 -2.468 112 H TYR 36 H TYR 36 15.435 -5.622 3.239 113 HA TYR 36 HA TYR 36 18.101 -6.676 4.116 114 1HB TYR 36 2HB TYR 36 17.431 -4.116 2.572 115 2HB TYR 36 1HB TYR 36 18.979 -4.370 3.331 116 HD1 TYR 36 HD1 TYR 36 20.262 -6.573 2.643 117 HD2 TYR 36 HD2 TYR 36 17.070 -4.877 0.387 118 HE1 TYR 36 HE1 TYR 36 21.012 -7.792 0.665 119 HE2 TYR 36 HE2 TYR 36 17.824 -6.098 -1.595 120 HH TYR 36 HH TYR 36 20.786 -7.920 -1.660 121 1HT TYR 36 1HT TYR 36 16.117 -6.575 5.952 122 2HT TYR 36 2HT TYR 36 16.239 -5.199 6.937 Start of MODEL 19 1 1H ACE 25 1HA ACE 25 2.251 -3.390 -4.366 2 2H ACE 25 2HA ACE 25 1.342 -3.006 -2.901 3 3H ACE 25 3HA ACE 25 2.236 -4.517 -3.004 4 H ARG 25 H ARG 25 4.153 -2.276 -4.465 5 HA ARG 25 HA ARG 25 5.566 -1.649 -1.892 6 1HB ARG 25 2HB ARG 25 7.668 -1.676 -3.290 7 2HB ARG 25 1HB ARG 25 6.899 -3.243 -3.099 8 1HG ARG 25 2HG ARG 25 5.965 -3.144 -5.355 9 2HG ARG 25 1HG ARG 25 6.395 -1.447 -5.524 10 1HD ARG 25 2HD ARG 25 8.776 -1.976 -5.493 11 2HD ARG 25 1HD ARG 25 8.427 -3.652 -5.090 12 HE ARG 25 HE ARG 25 7.518 -2.338 -7.641 13 1HH1 ARG 25 1HH2 ARG 25 8.964 -5.039 -6.010 14 2HH1 ARG 25 2HH2 ARG 25 9.093 -6.003 -7.414 15 1HH2 ARG 25 2HH1 ARG 25 7.675 -3.550 -9.492 16 2HH2 ARG 25 1HH1 ARG 25 8.340 -5.120 -9.441 17 H HIS 26 H HIS 26 3.844 0.111 -2.353 18 HA HIS 26 HA HIS 26 3.824 2.168 -4.067 19 1HB HIS 26 2HB HIS 26 3.924 2.556 -1.039 20 2HB HIS 26 1HB HIS 26 3.224 3.680 -2.192 21 HD1 HIS 26 HD1 HIS 26 1.374 2.293 -3.849 22 HD2 HIS 26 HD2 HIS 26 2.083 0.941 0.023 23 HE1 HIS 26 HE1 HIS 26 -0.524 0.855 -3.124 24 H TYR 27 H TYR 27 6.346 2.058 -1.582 25 HA TYR 27 HA TYR 27 7.857 4.114 -3.106 26 1HB TYR 27 2HB TYR 27 6.852 4.223 -0.396 27 2HB TYR 27 1HB TYR 27 8.583 4.079 -0.256 28 HD1 TYR 27 HD1 TYR 27 6.176 5.877 -2.514 29 HD2 TYR 27 HD2 TYR 27 9.674 6.147 -0.091 30 HE1 TYR 27 HE1 TYR 27 6.366 8.246 -3.046 31 HE2 TYR 27 HE2 TYR 27 9.857 8.519 -0.634 32 HH TYR 27 HH TYR 27 7.364 10.269 -2.206 33 H LYS 28 H LYS 28 10.110 4.005 -1.620 34 HA LYS 28 HA LYS 28 11.328 1.493 -2.598 35 1HB LYS 28 2HB LYS 28 12.467 3.663 -3.051 36 2HB LYS 28 1HB LYS 28 12.623 3.985 -1.340 37 1HG LYS 28 2HG LYS 28 13.909 1.660 -1.291 38 2HG LYS 28 1HG LYS 28 14.012 1.874 -3.028 39 1HD LYS 28 2HD LYS 28 15.118 4.056 -2.716 40 2HD LYS 28 1HD LYS 28 14.992 3.901 -0.975 41 1HE LYS 28 2HE LYS 28 16.677 2.232 -2.877 42 2HE LYS 28 1HE LYS 28 17.216 3.182 -1.499 43 1HZ LYS 28 HZ LYS 28 15.680 0.634 -1.338 44 H ASN 29 H ASN 29 11.920 3.313 0.440 45 HA ASN 29 HA ASN 29 12.947 1.602 2.153 46 1HB ASN 29 2HB ASN 29 10.495 3.317 2.658 47 2HB ASN 29 1HB ASN 29 11.167 2.350 3.961 48 1HD2 ASN 29 1HD2 ASN 29 12.749 3.507 5.163 49 2HD2 ASN 29 2HD2 ASN 29 13.712 4.726 4.473 50 H LEU 30 H LEU 30 9.589 1.360 1.526 51 HA LEU 30 HA LEU 30 8.558 -0.617 3.028 52 1HB LEU 30 2HB LEU 30 8.271 -0.289 0.019 53 2HB LEU 30 1HB LEU 30 7.391 -1.528 0.879 54 HG LEU 30 HG LEU 30 6.375 0.209 2.347 55 1HD1 LEU 30 1HD1 LEU 30 8.031 2.023 2.178 56 2HD1 LEU 30 2HD1 LEU 30 6.486 2.606 1.626 57 3HD1 LEU 30 3HD1 LEU 30 7.719 2.173 0.450 58 1HD2 LEU 30 1HD2 LEU 30 5.178 -0.637 0.390 59 2HD2 LEU 30 2HD2 LEU 30 5.975 0.522 -0.650 60 3HD2 LEU 30 3HD2 LEU 30 4.824 1.072 0.567 61 H ILE 31 H ILE 31 10.590 -1.242 0.297 62 HA ILE 31 HA ILE 31 10.731 -4.129 1.078 63 HB ILE 31 HB ILE 31 11.715 -2.768 -1.482 64 1HG1 ILE 31 2HG1 ILE 31 9.248 -2.678 -1.324 65 2HG1 ILE 31 1HG1 ILE 31 9.763 -3.739 -2.610 66 1HG2 ILE 31 1HG2 ILE 31 11.456 -5.737 -0.815 67 2HG2 ILE 31 2HG2 ILE 31 12.956 -4.857 -1.011 68 3HG2 ILE 31 3HG2 ILE 31 11.896 -5.082 -2.387 69 1HD1 ILE 31 1HD1 ILE 31 9.329 -5.737 -1.142 70 2HD1 ILE 31 2HD1 ILE 31 7.898 -4.747 -1.317 71 3HD1 ILE 31 3HD1 ILE 31 8.830 -4.663 0.157 72 H GLU 32 H GLU 32 12.694 -1.515 0.191 73 HA GLU 32 HA GLU 32 15.284 -2.483 0.538 74 1HB GLU 32 2HB GLU 32 14.541 -0.087 -0.125 75 2HB GLU 32 1HB GLU 32 14.426 0.248 1.586 76 1HG GLU 32 2HG GLU 32 16.789 0.009 1.941 77 2HG GLU 32 1HG GLU 32 17.021 -0.857 0.432 78 H ARG 33 H ARG 33 12.960 -1.870 2.958 79 HA ARG 33 HA ARG 33 14.892 -2.396 5.139 80 1HB ARG 33 2HB ARG 33 13.418 -0.362 5.304 81 2HB ARG 33 1HB ARG 33 12.001 -1.402 5.283 82 1HG ARG 33 2HG ARG 33 12.700 -2.486 7.372 83 2HG ARG 33 1HG ARG 33 14.237 -1.654 7.355 84 1HD ARG 33 2HD ARG 33 13.079 0.513 7.714 85 2HD ARG 33 1HD ARG 33 11.509 -0.293 7.696 86 HE ARG 33 HE ARG 33 12.291 -1.675 9.603 87 1HH1 ARG 33 1HH2 ARG 33 13.883 1.409 9.124 88 2HH1 ARG 33 2HH2 ARG 33 14.417 1.501 10.740 89 1HH2 ARG 33 2HH1 ARG 33 12.955 -1.540 11.657 90 2HH2 ARG 33 1HH1 ARG 33 13.862 -0.200 12.229 91 H GLN 34 H GLN 34 12.286 -3.991 3.526 92 HA GLN 34 HA GLN 34 11.807 -5.890 5.754 93 1HB GLN 34 2HB GLN 34 11.026 -6.145 2.784 94 2HB GLN 34 1HB GLN 34 10.633 -7.334 3.995 95 1HG GLN 34 2HG GLN 34 9.652 -4.740 4.920 96 2HG GLN 34 1HG GLN 34 9.119 -5.043 3.276 97 1HE2 GLN 34 1HE2 GLN 34 8.147 -5.635 6.441 98 2HE2 GLN 34 2HE2 GLN 34 7.145 -6.972 6.107 99 H ARG 35 H ARG 35 13.496 -5.976 2.647 100 HA ARG 35 HA ARG 35 14.866 -8.487 3.561 101 1HB ARG 35 2HB ARG 35 14.912 -7.124 0.873 102 2HB ARG 35 1HB ARG 35 15.584 -8.695 1.249 103 1HG ARG 35 2HG ARG 35 13.115 -9.288 2.076 104 2HG ARG 35 1HG ARG 35 12.619 -7.914 1.124 105 1HD ARG 35 2HD ARG 35 13.996 -10.444 0.108 106 2HD ARG 35 1HD ARG 35 12.355 -9.952 -0.194 107 HE ARG 35 HE ARG 35 13.139 -8.057 -1.518 108 1HH1 ARG 35 1HH2 ARG 35 15.487 -10.513 -0.839 109 2HH1 ARG 35 2HH2 ARG 35 16.498 -10.120 -2.156 110 1HH2 ARG 35 2HH1 ARG 35 14.406 -7.508 -3.245 111 2HH2 ARG 35 1HH1 ARG 35 15.874 -8.340 -3.548 112 H TYR 36 H TYR 36 15.631 -6.841 5.051 113 HA TYR 36 HA TYR 36 18.281 -5.742 4.166 114 1HB TYR 36 2HB TYR 36 16.520 -3.956 4.810 115 2HB TYR 36 1HB TYR 36 16.542 -4.597 6.440 116 HD1 TYR 36 HD1 TYR 36 18.648 -3.096 3.792 117 HD2 TYR 36 HD2 TYR 36 18.375 -3.993 7.944 118 HE1 TYR 36 HE1 TYR 36 20.656 -1.774 4.205 119 HE2 TYR 36 HE2 TYR 36 20.397 -2.658 8.354 120 HH TYR 36 HH TYR 36 22.290 -1.269 5.755 121 1HT TYR 36 1HT TYR 36 19.833 -5.684 6.255 122 2HT TYR 36 2HT TYR 36 19.666 -7.027 7.287 Start of MODEL 20 1 1H ACE 25 1HA ACE 25 3.567 9.245 -2.522 2 2H ACE 25 2HA ACE 25 3.652 10.821 -3.306 3 3H ACE 25 3HA ACE 25 5.123 9.877 -3.056 4 H ARG 25 H ARG 25 5.790 8.813 -4.853 5 HA ARG 25 HA ARG 25 3.744 8.161 -6.956 6 1HB ARG 25 2HB ARG 25 5.628 9.758 -7.571 7 2HB ARG 25 1HB ARG 25 6.787 8.476 -7.269 8 1HG ARG 25 2HG ARG 25 5.686 7.069 -9.026 9 2HG ARG 25 1HG ARG 25 4.525 8.350 -9.314 10 1HD ARG 25 2HD ARG 25 6.503 9.888 -9.914 11 2HD ARG 25 1HD ARG 25 7.537 8.499 -9.757 12 HE ARG 25 HE ARG 25 6.404 7.384 -11.562 13 1HH1 ARG 25 1HH2 ARG 25 5.560 10.724 -11.173 14 2HH1 ARG 25 2HH2 ARG 25 5.006 10.928 -12.773 15 1HH2 ARG 25 2HH1 ARG 25 5.669 7.586 -13.661 16 2HH2 ARG 25 1HH1 ARG 25 5.056 9.075 -14.227 17 H HIS 26 H HIS 26 6.887 6.946 -5.828 18 HA HIS 26 HA HIS 26 5.787 4.201 -5.858 19 1HB HIS 26 2HB HIS 26 8.586 5.196 -6.599 20 2HB HIS 26 1HB HIS 26 8.255 3.516 -6.251 21 HD1 HIS 26 HD1 HIS 26 9.298 3.684 -8.797 22 HD2 HIS 26 HD2 HIS 26 5.274 4.556 -8.244 23 HE1 HIS 26 HE1 HIS 26 8.099 3.438 -10.982 24 H TYR 27 H TYR 27 6.946 2.820 -4.245 25 HA TYR 27 HA TYR 27 7.910 4.413 -1.926 26 1HB TYR 27 2HB TYR 27 6.287 1.839 -1.893 27 2HB TYR 27 1HB TYR 27 6.770 2.757 -0.497 28 HD1 TYR 27 HD1 TYR 27 6.083 5.498 -0.930 29 HD2 TYR 27 HD2 TYR 27 3.971 2.055 -2.308 30 HE1 TYR 27 HE1 TYR 27 4.032 6.805 -1.084 31 HE2 TYR 27 HE2 TYR 27 1.920 3.390 -2.460 32 HH TYR 27 HH TYR 27 1.677 6.289 -2.779 33 H LYS 28 H LYS 28 9.983 3.840 -1.592 34 HA LYS 28 HA LYS 28 11.004 1.249 -2.708 35 1HB LYS 28 2HB LYS 28 12.206 3.240 -3.461 36 2HB LYS 28 1HB LYS 28 12.423 3.816 -1.821 37 1HG LYS 28 2HG LYS 28 13.818 1.716 -1.371 38 2HG LYS 28 1HG LYS 28 13.686 1.338 -3.075 39 1HD LYS 28 2HD LYS 28 14.865 3.352 -3.702 40 2HD LYS 28 1HD LYS 28 14.776 3.997 -2.074 41 1HE LYS 28 2HE LYS 28 16.293 1.472 -2.896 42 2HE LYS 28 1HE LYS 28 17.016 3.021 -2.476 43 1HZ LYS 28 HZ LYS 28 15.942 2.734 -0.200 44 H ASN 29 H ASN 29 11.550 3.254 0.138 45 HA ASN 29 HA ASN 29 12.820 1.832 1.969 46 1HB ASN 29 2HB ASN 29 11.534 3.933 2.521 47 2HB ASN 29 1HB ASN 29 10.054 2.992 2.595 48 1HD2 ASN 29 1HD2 ASN 29 12.237 4.335 4.642 49 2HD2 ASN 29 2HD2 ASN 29 12.125 3.209 5.910 50 H LEU 30 H LEU 30 9.465 1.243 1.618 51 HA LEU 30 HA LEU 30 8.768 -0.763 3.228 52 1HB LEU 30 2HB LEU 30 7.669 0.302 1.008 53 2HB LEU 30 1HB LEU 30 8.158 -1.216 0.302 54 HG LEU 30 HG LEU 30 6.429 -0.947 2.778 55 1HD1 LEU 30 1HD1 LEU 30 5.672 -1.566 -0.119 56 2HD1 LEU 30 2HD1 LEU 30 5.288 -0.092 0.746 57 3HD1 LEU 30 3HD1 LEU 30 4.575 -1.608 1.249 58 1HD2 LEU 30 1HD2 LEU 30 7.608 -3.162 2.692 59 2HD2 LEU 30 2HD2 LEU 30 7.075 -3.396 1.042 60 3HD2 LEU 30 3HD2 LEU 30 5.912 -3.365 2.355 61 H ILE 31 H ILE 31 10.620 -1.287 0.334 62 HA ILE 31 HA ILE 31 11.031 -4.146 0.964 63 HB ILE 31 HB ILE 31 12.142 -2.529 -1.395 64 1HG1 ILE 31 2HG1 ILE 31 9.550 -4.164 -1.221 65 2HG1 ILE 31 1HG1 ILE 31 9.627 -2.421 -1.318 66 1HG2 ILE 31 1HG2 ILE 31 11.703 -5.535 -1.025 67 2HG2 ILE 31 2HG2 ILE 31 13.266 -4.732 -0.964 68 3HG2 ILE 31 3HG2 ILE 31 12.368 -4.767 -2.458 69 1HD1 ILE 31 1HD1 ILE 31 10.616 -4.316 -3.490 70 2HD1 ILE 31 2HD1 ILE 31 10.724 -2.562 -3.543 71 3HD1 ILE 31 3HD1 ILE 31 9.163 -3.343 -3.535 72 H GLU 32 H GLU 32 12.781 -1.327 0.419 73 HA GLU 32 HA GLU 32 15.453 -1.907 0.757 74 1HB GLU 32 2HB GLU 32 14.089 0.462 0.682 75 2HB GLU 32 1HB GLU 32 14.453 0.453 2.387 76 1HG GLU 32 2HG GLU 32 16.388 1.571 1.575 77 2HG GLU 32 1HG GLU 32 16.976 -0.081 1.418 78 H ARG 33 H ARG 33 13.104 -1.572 3.268 79 HA ARG 33 HA ARG 33 15.003 -2.424 5.395 80 1HB ARG 33 2HB ARG 33 13.649 -0.346 5.626 81 2HB ARG 33 1HB ARG 33 12.184 -1.294 5.574 82 1HG ARG 33 2HG ARG 33 12.973 -2.537 7.662 83 2HG ARG 33 1HG ARG 33 14.357 -1.471 7.708 84 1HD ARG 33 2HD ARG 33 12.971 0.441 8.119 85 2HD ARG 33 1HD ARG 33 11.484 -0.381 7.734 86 HE ARG 33 HE ARG 33 13.161 -0.724 10.163 87 1HH1 ARG 33 1HH2 ARG 33 10.437 -1.763 8.322 88 2HH1 ARG 33 2HH2 ARG 33 9.658 -2.571 9.605 89 1HH2 ARG 33 2HH1 ARG 33 12.212 -1.745 11.885 90 2HH2 ARG 33 1HH1 ARG 33 10.711 -2.543 11.725 91 H GLN 34 H GLN 34 12.649 -3.860 3.493 92 HA GLN 34 HA GLN 34 11.828 -5.821 5.580 93 1HB GLN 34 2HB GLN 34 10.156 -4.966 3.907 94 2HB GLN 34 1HB GLN 34 11.065 -5.685 2.602 95 1HG GLN 34 2HG GLN 34 10.686 -7.955 3.788 96 2HG GLN 34 1HG GLN 34 9.640 -7.089 4.903 97 1HE2 GLN 34 1HE2 GLN 34 9.410 -8.978 2.217 98 2HE2 GLN 34 2HE2 GLN 34 7.991 -8.324 1.545 99 H ARG 35 H ARG 35 13.306 -5.863 2.417 100 HA ARG 35 HA ARG 35 14.154 -8.542 2.306 101 1HB ARG 35 2HB ARG 35 14.351 -6.613 0.494 102 2HB ARG 35 1HB ARG 35 15.823 -6.183 1.315 103 1HG ARG 35 2HG ARG 35 16.653 -7.541 -0.372 104 2HG ARG 35 1HG ARG 35 16.532 -8.688 0.940 105 1HD ARG 35 2HD ARG 35 14.382 -8.291 -1.182 106 2HD ARG 35 1HD ARG 35 15.576 -9.536 -1.268 107 HE ARG 35 HE ARG 35 13.392 -9.271 0.771 108 1HH1 ARG 35 1HH2 ARG 35 15.829 -11.185 -0.746 109 2HH1 ARG 35 2HH2 ARG 35 15.290 -12.682 -0.128 110 1HH2 ARG 35 2HH1 ARG 35 12.659 -11.226 1.691 111 2HH2 ARG 35 1HH1 ARG 35 13.442 -12.701 1.325 112 H TYR 36 H TYR 36 15.482 -5.890 3.690 113 HA TYR 36 HA TYR 36 17.513 -7.409 5.285 114 1HB TYR 36 2HB TYR 36 17.673 -4.430 4.569 115 2HB TYR 36 1HB TYR 36 18.970 -5.444 5.166 116 HD1 TYR 36 HD1 TYR 36 17.463 -4.102 2.252 117 HD2 TYR 36 HD2 TYR 36 19.586 -7.525 3.634 118 HE1 TYR 36 HE1 TYR 36 18.051 -4.663 -0.054 119 HE2 TYR 36 HE2 TYR 36 20.175 -8.082 1.323 120 HH TYR 36 HH TYR 36 20.115 -6.082 -1.124 121 1HT TYR 36 1HT TYR 36 14.904 -7.334 6.106 122 2HT TYR 36 2HT TYR 36 14.696 -6.217 7.367
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