NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
5974 | 1i98 | 5020 | cing | 1-original | 7 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 1 1HA ACE 1 2.120 0.966 -0.682 2 2H ACE 1 2HA ACE 1 0.640 1.926 -0.648 3 3H ACE 1 3HA ACE 1 0.912 0.772 -1.952 4 H CYS 2 H CYS 2 0.064 -1.248 -1.689 5 HA CYS 2 HA CYS 2 -1.128 -3.028 -0.685 6 1HB CYS 2 2HB CYS 2 0.709 -2.195 1.585 7 2HB CYS 2 1HB CYS 2 -0.122 -3.745 1.471 8 H ARG 3 H ARG 3 -2.106 -3.479 1.824 9 HA ARG 3 HA ARG 3 -4.203 -1.411 2.062 10 1HB ARG 3 2HB ARG 3 -3.698 -4.070 3.450 11 2HB ARG 3 1HB ARG 3 -5.182 -3.125 3.586 12 1HG ARG 3 2HG ARG 3 -4.345 -3.616 0.806 13 2HG ARG 3 1HG ARG 3 -4.738 -5.085 1.702 14 1HD ARG 3 2HD ARG 3 -6.559 -2.655 1.623 15 2HD ARG 3 1HD ARG 3 -6.732 -4.052 0.541 16 HE ARG 3 HE ARG 3 -7.389 -4.019 3.378 17 1HH1 ARG 3 2HH1 ARG 3 -8.755 -5.718 1.309 18 2HH1 ARG 3 1HH1 ARG 3 -8.188 -7.304 1.715 19 1HH2 ARG 3 1HH2 ARG 3 -5.561 -6.154 3.666 20 2HH2 ARG 3 2HH2 ARG 3 -6.380 -7.550 3.050 21 H TRP 4 H TRP 4 -2.601 0.244 2.918 22 HA TRP 4 HA TRP 4 -2.524 0.105 5.896 23 1HB TRP 4 2HB TRP 4 -0.348 -0.650 4.318 24 2HB TRP 4 1HB TRP 4 0.010 1.034 4.683 25 HD1 TRP 4 HD1 TRP 4 -1.486 0.848 7.643 26 HE1 TRP 4 HE1 TRP 4 -0.143 -0.275 9.536 27 HE3 TRP 4 HE3 TRP 4 1.896 -1.797 4.881 28 HZ2 TRP 4 HZ2 TRP 4 2.068 -2.050 9.842 29 HZ3 TRP 4 HZ3 TRP 4 3.611 -3.195 5.996 30 HH2 TRP 4 HH2 TRP 4 3.698 -3.322 8.472 31 H LEU 5 H LEU 5 -1.094 2.366 6.422 32 HA LEU 5 HA LEU 5 -2.872 4.500 5.502 33 1HB LEU 5 2HB LEU 5 -0.494 4.236 7.350 34 2HB LEU 5 1HB LEU 5 -1.193 5.815 6.990 35 HG LEU 5 HG LEU 5 -3.056 3.618 7.781 36 1HD1 LEU 5 1HD1 LEU 5 -1.193 5.089 9.664 37 2HD1 LEU 5 2HD1 LEU 5 -1.355 3.344 9.467 38 3HD1 LEU 5 3HD1 LEU 5 -2.665 4.274 10.196 39 1HD2 LEU 5 1HD2 LEU 5 -4.285 5.481 8.744 40 2HD2 LEU 5 2HD2 LEU 5 -3.788 5.928 7.113 41 3HD2 LEU 5 3HD2 LEU 5 -2.911 6.560 8.506 42 H ARG 6 H ARG 6 -1.997 6.529 4.536 43 HA ARG 6 HA ARG 6 -0.440 6.062 2.173 44 1HB ARG 6 2HB ARG 6 -2.160 7.870 2.654 45 2HB ARG 6 1HB ARG 6 -0.932 8.688 3.621 46 1HG ARG 6 2HG ARG 6 0.478 8.221 1.342 47 2HG ARG 6 1HG ARG 6 -1.144 8.411 0.676 48 1HD ARG 6 2HD ARG 6 -1.174 10.648 1.110 49 2HD ARG 6 1HD ARG 6 -0.457 10.428 2.720 50 HE ARG 6 HE ARG 6 1.087 10.554 0.167 51 1HH1 ARG 6 1HH2 ARG 6 1.208 12.506 2.563 52 2HH1 ARG 6 2HH2 ARG 6 2.713 12.029 3.275 53 1HH2 ARG 6 2HH1 ARG 6 2.898 9.040 1.528 54 2HH2 ARG 6 1HH1 ARG 6 3.670 10.068 2.689 55 H GLY 7 H GLY 7 0.557 6.593 5.447 56 1HA GLY 7 2HA GLY 7 3.211 7.661 4.639 57 2HA GLY 7 1HA GLY 7 2.629 7.486 6.293 58 H ASP 8 H ASP 8 2.237 4.809 4.083 59 HA ASP 8 HA ASP 8 4.170 3.241 5.720 60 1HB ASP 8 2HB ASP 8 2.952 1.324 4.785 61 2HB ASP 8 1HB ASP 8 1.808 2.502 5.424 62 H TRP 9 H TRP 9 4.630 1.218 3.726 63 HA TRP 9 HA TRP 9 6.810 2.486 2.217 64 1HB TRP 9 2HB TRP 9 6.138 -0.051 3.275 65 2HB TRP 9 1HB TRP 9 6.271 -0.264 1.548 66 HD1 TRP 9 HD1 TRP 9 8.644 0.067 0.440 67 HE1 TRP 9 HE1 TRP 9 11.010 0.333 1.401 68 HE3 TRP 9 HE3 TRP 9 7.494 1.068 5.298 69 HZ2 TRP 9 HZ2 TRP 9 12.260 0.913 3.919 70 HZ3 TRP 9 HZ3 TRP 9 9.273 1.478 6.958 71 HH2 TRP 9 HH2 TRP 9 11.659 1.410 6.278 72 H ARG 10 H ARG 10 6.947 1.356 -0.176 73 HA ARG 10 HA ARG 10 4.884 2.624 -1.761 74 1HB ARG 10 2HB ARG 10 6.176 1.582 -3.626 75 2HB ARG 10 1HB ARG 10 7.225 2.406 -2.473 76 1HG ARG 10 2HG ARG 10 8.041 0.406 -1.581 77 2HG ARG 10 1HG ARG 10 6.633 -0.519 -2.104 78 1HD ARG 10 2HD ARG 10 8.562 -1.086 -3.523 79 2HD ARG 10 1HD ARG 10 7.374 -0.190 -4.489 80 HE ARG 10 HE ARG 10 8.823 1.877 -3.673 81 1HH1 ARG 10 1HH2 ARG 10 9.564 0.382 -6.237 82 2HH1 ARG 10 2HH2 ARG 10 11.268 0.164 -6.011 83 1HH2 ARG 10 2HH1 ARG 10 11.176 0.878 -2.619 84 2HH2 ARG 10 1HH1 ARG 10 12.180 0.445 -3.961 85 H GLN 11 H GLN 11 4.280 0.875 -3.781 86 HA GLN 11 HA GLN 11 2.043 -0.590 -2.853 87 1HB GLN 11 2HB GLN 11 2.940 0.176 -5.235 88 2HB GLN 11 1HB GLN 11 3.597 -1.460 -5.275 89 1HG GLN 11 2HG GLN 11 1.522 -2.439 -5.374 90 2HG GLN 11 1HG GLN 11 0.768 -1.182 -4.390 91 1HE2 GLN 11 1HE2 GLN 11 -0.011 0.746 -5.477 92 2HE2 GLN 11 2HE2 GLN 11 -0.126 0.836 -7.168 93 H CYS 12 H CYS 12 1.995 -3.143 -3.535 94 HA CYS 12 HA CYS 12 3.769 -4.463 -1.607 95 1HB CYS 12 2HB CYS 12 1.729 -5.622 -3.533 96 2HB CYS 12 1HB CYS 12 2.358 -6.396 -2.084 97 1HN NH2 13 1HT CYS 12 4.961 -6.550 -2.346 98 2HN NH2 13 2HT CYS 12 5.733 -6.517 -3.858 Start of MODEL 2 1 1H ACE 1 1HA ACE 1 -6.273 -6.057 7.943 2 2H ACE 1 2HA ACE 1 -6.887 -5.673 6.336 3 3H ACE 1 3HA ACE 1 -7.889 -5.377 7.757 4 H CYS 2 H CYS 2 -4.526 -4.650 8.044 5 HA CYS 2 HA CYS 2 -4.857 -1.977 8.824 6 1HB CYS 2 2HB CYS 2 -2.662 -3.724 7.822 7 2HB CYS 2 1HB CYS 2 -2.339 -1.990 7.862 8 H ARG 3 H ARG 3 -6.092 -0.652 7.442 9 HA ARG 3 HA ARG 3 -5.131 -0.356 4.616 10 1HB ARG 3 2HB ARG 3 -7.776 -0.024 6.029 11 2HB ARG 3 1HB ARG 3 -7.497 0.717 4.451 12 1HG ARG 3 2HG ARG 3 -6.556 -1.817 4.019 13 2HG ARG 3 1HG ARG 3 -7.867 -2.128 5.156 14 1HD ARG 3 2HD ARG 3 -9.109 -2.126 3.202 15 2HD ARG 3 1HD ARG 3 -9.118 -0.377 3.503 16 HE ARG 3 HE ARG 3 -6.711 -0.970 2.134 17 1HH1 ARG 3 2HH1 ARG 3 -9.136 0.868 1.391 18 2HH1 ARG 3 1HH1 ARG 3 -9.475 0.271 -0.200 19 1HH2 ARG 3 1HH2 ARG 3 -7.565 -2.598 0.180 20 2HH2 ARG 3 2HH2 ARG 3 -8.587 -1.690 -0.885 21 H TRP 4 H TRP 4 -3.990 0.969 7.060 22 HA TRP 4 HA TRP 4 -4.640 3.844 6.446 23 1HB TRP 4 2HB TRP 4 -4.859 2.459 8.776 24 2HB TRP 4 1HB TRP 4 -3.203 3.046 8.919 25 HD1 TRP 4 HD1 TRP 4 -6.308 4.812 7.418 26 HE1 TRP 4 HE1 TRP 4 -6.575 7.093 8.595 27 HE3 TRP 4 HE3 TRP 4 -2.523 4.484 10.815 28 HZ2 TRP 4 HZ2 TRP 4 -5.339 8.578 10.716 29 HZ3 TRP 4 HZ3 TRP 4 -2.088 6.334 12.400 30 HH2 TRP 4 HH2 TRP 4 -3.487 8.381 12.359 31 H LEU 5 H LEU 5 -2.889 2.743 4.670 32 HA LEU 5 HA LEU 5 -0.116 3.158 5.639 33 1HB LEU 5 2HB LEU 5 -1.315 2.338 2.969 34 2HB LEU 5 1HB LEU 5 0.408 2.325 3.344 35 HG LEU 5 HG LEU 5 -1.346 0.906 5.273 36 1HD1 LEU 5 1HD1 LEU 5 -1.156 -1.138 3.662 37 2HD1 LEU 5 2HD1 LEU 5 -1.003 0.082 2.398 38 3HD1 LEU 5 3HD1 LEU 5 -2.454 0.027 3.400 39 1HD2 LEU 5 1HD2 LEU 5 0.575 -0.745 5.031 40 2HD2 LEU 5 2HD2 LEU 5 1.033 0.854 5.617 41 3HD2 LEU 5 3HD2 LEU 5 1.326 0.414 3.935 42 H ARG 6 H ARG 6 -1.425 5.556 5.848 43 HA ARG 6 HA ARG 6 -1.609 7.239 3.575 44 1HB ARG 6 2HB ARG 6 -2.264 7.568 6.053 45 2HB ARG 6 1HB ARG 6 -0.593 8.076 6.292 46 1HG ARG 6 2HG ARG 6 -1.162 9.602 4.165 47 2HG ARG 6 1HG ARG 6 -2.793 9.444 4.817 48 1HD ARG 6 2HD ARG 6 -2.318 10.968 6.423 49 2HD ARG 6 1HD ARG 6 -0.956 9.979 6.985 50 HE ARG 6 HE ARG 6 0.483 11.134 5.385 51 1HH1 ARG 6 2HH1 ARG 6 -1.805 11.757 3.436 52 2HH1 ARG 6 1HH1 ARG 6 -1.902 13.480 3.592 53 1HH2 ARG 6 1HH2 ARG 6 -0.046 13.588 6.518 54 2HH2 ARG 6 2HH2 ARG 6 -0.906 14.516 5.336 55 H GLY 7 H GLY 7 1.207 6.158 5.381 56 1HA GLY 7 2HA GLY 7 2.948 7.422 3.332 57 2HA GLY 7 1HA GLY 7 3.291 7.772 5.029 58 H ASP 8 H ASP 8 2.060 4.694 3.867 59 HA ASP 8 HA ASP 8 2.903 2.522 4.297 60 1HB ASP 8 2HB ASP 8 4.868 2.128 2.883 61 2HB ASP 8 1HB ASP 8 3.749 3.227 2.083 62 H TRP 9 H TRP 9 3.454 4.363 6.537 63 HA TRP 9 HA TRP 9 6.169 3.737 7.484 64 1HB TRP 9 2HB TRP 9 4.085 5.603 7.986 65 2HB TRP 9 1HB TRP 9 4.429 4.757 9.497 66 HD1 TRP 9 HD1 TRP 9 5.964 7.216 7.048 67 HE1 TRP 9 HE1 TRP 9 8.239 8.024 7.957 68 HE3 TRP 9 HE3 TRP 9 6.604 3.925 10.903 69 HZ2 TRP 9 HZ2 TRP 9 10.086 7.357 10.028 70 HZ3 TRP 9 HZ3 TRP 9 8.636 4.030 12.320 71 HH2 TRP 9 HH2 TRP 9 10.377 5.737 11.883 72 H ARG 10 H ARG 10 3.028 3.297 9.026 73 HA ARG 10 HA ARG 10 3.923 1.076 10.667 74 1HB ARG 10 2HB ARG 10 1.417 2.602 10.104 75 2HB ARG 10 1HB ARG 10 1.246 1.027 10.883 76 1HG ARG 10 2HG ARG 10 2.243 1.725 12.821 77 2HG ARG 10 1HG ARG 10 3.368 2.791 11.979 78 1HD ARG 10 2HD ARG 10 1.632 4.469 11.659 79 2HD ARG 10 1HD ARG 10 0.407 3.379 12.340 80 HE ARG 10 HE ARG 10 2.715 3.833 14.094 81 1HH1 ARG 10 2HH1 ARG 10 0.929 6.317 13.209 82 2HH1 ARG 10 1HH1 ARG 10 -0.036 6.469 14.639 83 1HH2 ARG 10 1HH2 ARG 10 0.884 3.376 15.910 84 2HH2 ARG 10 2HH2 ARG 10 -0.061 4.804 16.169 85 H GLN 11 H GLN 11 4.714 -0.341 8.847 86 HA GLN 11 HA GLN 11 2.801 -1.475 6.958 87 1HB GLN 11 2HB GLN 11 5.647 -1.948 7.817 88 2HB GLN 11 1HB GLN 11 4.851 -3.102 6.745 89 1HG GLN 11 2HG GLN 11 4.709 -1.596 4.999 90 2HG GLN 11 1HG GLN 11 4.630 -0.198 6.072 91 1HE2 GLN 11 1HE2 GLN 11 6.711 0.487 7.116 92 2HE2 GLN 11 2HE2 GLN 11 8.184 0.112 6.361 93 H CYS 12 H CYS 12 1.304 -3.001 7.518 94 HA CYS 12 HA CYS 12 1.633 -4.557 10.021 95 1HB CYS 12 2HB CYS 12 -0.563 -3.996 8.032 96 2HB CYS 12 1HB CYS 12 -0.748 -5.272 9.236 97 1HN NH2 13 1HT CYS 12 2.913 -6.437 9.719 98 2HN NH2 13 2HT CYS 12 2.724 -7.527 8.432 Start of MODEL 3 1 1H ACE 1 1HA ACE 1 -1.125 -4.769 11.529 2 2H ACE 1 2HA ACE 1 -1.609 -4.108 13.090 3 3H ACE 1 3HA ACE 1 0.055 -3.928 12.536 4 H CYS 2 H CYS 2 -1.368 -1.672 13.289 5 HA CYS 2 HA CYS 2 -1.987 0.472 12.505 6 1HB CYS 2 2HB CYS 2 0.240 -0.338 11.240 7 2HB CYS 2 1HB CYS 2 -0.828 -0.225 9.842 8 H ARG 3 H ARG 3 -3.093 1.564 10.479 9 HA ARG 3 HA ARG 3 -5.151 -0.311 9.389 10 1HB ARG 3 2HB ARG 3 -5.329 2.507 10.472 11 2HB ARG 3 1HB ARG 3 -6.626 1.780 9.525 12 1HG ARG 3 2HG ARG 3 -5.551 0.214 11.832 13 2HG ARG 3 1HG ARG 3 -6.578 1.601 12.191 14 1HD ARG 3 2HD ARG 3 -8.455 0.638 11.220 15 2HD ARG 3 1HD ARG 3 -7.495 -0.329 10.083 16 HE ARG 3 HE ARG 3 -6.873 -1.798 11.979 17 1HH1 ARG 3 2HH1 ARG 3 -9.898 -1.835 11.793 18 2HH1 ARG 3 1HH1 ARG 3 -10.348 -1.621 13.452 19 1HH2 ARG 3 1HH2 ARG 3 -7.214 -0.508 14.434 20 2HH2 ARG 3 2HH2 ARG 3 -8.829 -0.870 14.946 21 H TRP 4 H TRP 4 -4.665 3.090 8.715 22 HA TRP 4 HA TRP 4 -4.471 2.543 5.810 23 1HB TRP 4 2HB TRP 4 -5.819 4.352 7.208 24 2HB TRP 4 1HB TRP 4 -4.308 5.255 7.071 25 HD1 TRP 4 HD1 TRP 4 -3.360 4.490 4.234 26 HE1 TRP 4 HE1 TRP 4 -4.674 5.236 2.147 27 HE3 TRP 4 HE3 TRP 4 -7.925 5.385 6.336 28 HZ2 TRP 4 HZ2 TRP 4 -7.306 6.099 1.460 29 HZ3 TRP 4 HZ3 TRP 4 -9.819 6.169 4.942 30 HH2 TRP 4 HH2 TRP 4 -9.514 6.526 2.509 31 H LEU 5 H LEU 5 -2.464 2.375 4.837 32 HA LEU 5 HA LEU 5 -0.050 3.403 6.226 33 1HB LEU 5 2HB LEU 5 -0.540 1.746 3.730 34 2HB LEU 5 1HB LEU 5 1.067 2.174 4.322 35 HG LEU 5 HG LEU 5 -0.908 0.887 6.182 36 1HD1 LEU 5 1HD1 LEU 5 0.809 -0.484 4.098 37 2HD1 LEU 5 2HD1 LEU 5 -0.934 -0.631 4.319 38 3HD1 LEU 5 3HD1 LEU 5 0.167 -1.315 5.514 39 1HD2 LEU 5 1HD2 LEU 5 2.044 0.377 6.057 40 2HD2 LEU 5 2HD2 LEU 5 0.978 0.424 7.462 41 3HD2 LEU 5 3HD2 LEU 5 1.481 1.925 6.684 42 H ARG 6 H ARG 6 -1.374 5.639 5.614 43 HA ARG 6 HA ARG 6 -1.111 6.631 2.918 44 1HB ARG 6 2HB ARG 6 -2.591 7.478 4.796 45 2HB ARG 6 1HB ARG 6 -1.147 8.163 5.538 46 1HG ARG 6 2HG ARG 6 -0.740 9.433 3.396 47 2HG ARG 6 1HG ARG 6 -2.310 8.863 2.829 48 1HD ARG 6 2HD ARG 6 -2.118 10.225 5.508 49 2HD ARG 6 1HD ARG 6 -2.186 11.197 4.025 50 HE ARG 6 HE ARG 6 -4.214 9.484 3.555 51 1HH1 ARG 6 2HH1 ARG 6 -4.789 12.236 4.634 52 2HH1 ARG 6 1HH1 ARG 6 -5.740 11.877 6.036 53 1HH2 ARG 6 1HH2 ARG 6 -4.803 8.540 6.140 54 2HH2 ARG 6 2HH2 ARG 6 -5.747 9.784 6.889 55 H GLY 7 H GLY 7 1.082 6.341 5.612 56 1HA GLY 7 2HA GLY 7 3.143 7.942 4.136 57 2HA GLY 7 1HA GLY 7 3.159 7.655 5.881 58 H ASP 8 H ASP 8 2.509 5.308 3.277 59 HA ASP 8 HA ASP 8 3.652 3.321 2.693 60 1HB ASP 8 2HB ASP 8 5.520 5.280 2.854 61 2HB ASP 8 1HB ASP 8 6.111 4.209 4.125 62 H TRP 9 H TRP 9 5.769 2.098 4.374 63 HA TRP 9 HA TRP 9 4.009 0.849 6.367 64 1HB TRP 9 2HB TRP 9 6.146 0.108 4.798 65 2HB TRP 9 1HB TRP 9 6.875 0.232 6.392 66 HD1 TRP 9 HD1 TRP 9 5.972 -1.378 8.302 67 HE1 TRP 9 HE1 TRP 9 4.580 -3.538 8.247 68 HE3 TRP 9 HE3 TRP 9 4.130 -1.123 3.545 69 HZ2 TRP 9 HZ2 TRP 9 2.894 -4.967 6.437 70 HZ3 TRP 9 HZ3 TRP 9 2.628 -2.890 2.688 71 HH2 TRP 9 HH2 TRP 9 1.999 -4.811 4.129 72 H ARG 10 H ARG 10 5.995 3.591 6.380 73 HA ARG 10 HA ARG 10 6.849 3.350 9.200 74 1HB ARG 10 2HB ARG 10 7.136 5.497 7.077 75 2HB ARG 10 1HB ARG 10 7.897 5.561 8.668 76 1HG ARG 10 2HG ARG 10 9.019 3.388 8.176 77 2HG ARG 10 1HG ARG 10 8.334 3.438 6.551 78 1HD ARG 10 2HD ARG 10 9.466 5.872 6.561 79 2HD ARG 10 1HD ARG 10 10.544 5.068 7.721 80 HE ARG 10 HE ARG 10 10.877 3.283 5.989 81 1HH1 ARG 10 1HH2 ARG 10 8.583 4.194 4.220 82 2HH1 ARG 10 2HH2 ARG 10 9.435 4.985 2.937 83 1HH2 ARG 10 2HH1 ARG 10 12.409 5.222 4.706 84 2HH2 ARG 10 1HH1 ARG 10 11.603 5.568 3.212 85 H GLN 11 H GLN 11 4.044 3.296 9.023 86 HA GLN 11 HA GLN 11 3.213 6.062 9.795 87 1HB GLN 11 2HB GLN 11 2.047 4.800 7.943 88 2HB GLN 11 1HB GLN 11 1.519 3.636 9.160 89 1HG GLN 11 2HG GLN 11 -0.294 5.139 9.022 90 2HG GLN 11 1HG GLN 11 0.601 5.703 10.434 91 1HE2 GLN 11 1HE2 GLN 11 0.491 7.961 10.374 92 2HE2 GLN 11 2HE2 GLN 11 0.819 8.909 9.004 93 H CYS 12 H CYS 12 3.253 2.731 10.879 94 HA CYS 12 HA CYS 12 2.347 3.626 13.596 95 1HB CYS 12 2HB CYS 12 2.013 1.120 11.962 96 2HB CYS 12 1HB CYS 12 1.867 1.051 13.718 97 1HN NH2 13 1HT CYS 12 4.640 1.416 11.908 98 2HN NH2 13 2HT CYS 12 5.757 1.341 13.185 Start of MODEL 4 1 1H ACE 1 1HA ACE 1 -5.485 -6.827 10.277 2 2H ACE 1 2HA ACE 1 -5.259 -8.258 9.271 3 3H ACE 1 3HA ACE 1 -6.434 -7.027 8.803 4 H CYS 2 H CYS 2 -3.380 -6.016 10.116 5 HA CYS 2 HA CYS 2 -1.622 -4.772 9.145 6 1HB CYS 2 2HB CYS 2 -1.482 -7.177 8.200 7 2HB CYS 2 1HB CYS 2 -2.154 -6.492 6.719 8 H ARG 3 H ARG 3 -2.696 -2.731 8.922 9 HA ARG 3 HA ARG 3 -4.130 -2.202 6.360 10 1HB ARG 3 2HB ARG 3 -3.986 -1.009 9.105 11 2HB ARG 3 1HB ARG 3 -4.481 0.024 7.764 12 1HG ARG 3 2HG ARG 3 -6.156 -1.807 7.156 13 2HG ARG 3 1HG ARG 3 -5.798 -2.517 8.731 14 1HD ARG 3 2HD ARG 3 -6.799 -0.776 9.898 15 2HD ARG 3 1HD ARG 3 -6.478 0.403 8.610 16 HE ARG 3 HE ARG 3 -8.235 -0.795 7.259 17 1HH1 ARG 3 1HH2 ARG 3 -9.125 0.413 10.056 18 2HH1 ARG 3 2HH2 ARG 3 -10.301 -0.777 10.501 19 1HH2 ARG 3 2HH1 ARG 3 -9.293 -3.056 8.087 20 2HH2 ARG 3 1HH1 ARG 3 -10.396 -2.743 9.386 21 H TRP 4 H TRP 4 -3.105 -1.047 4.762 22 HA TRP 4 HA TRP 4 -0.366 -0.027 5.204 23 1HB TRP 4 2HB TRP 4 -2.242 -0.086 2.812 24 2HB TRP 4 1HB TRP 4 -0.543 0.377 2.742 25 HD1 TRP 4 HD1 TRP 4 0.600 -1.849 4.707 26 HE1 TRP 4 HE1 TRP 4 0.712 -4.295 3.907 27 HE3 TRP 4 HE3 TRP 4 -2.852 -1.706 0.940 28 HZ2 TRP 4 HZ2 TRP 4 -0.497 -5.972 1.929 29 HZ3 TRP 4 HZ3 TRP 4 -3.346 -3.741 -0.385 30 HH2 TRP 4 HH2 TRP 4 -2.175 -5.870 0.103 31 H LEU 5 H LEU 5 -0.156 2.035 6.065 32 HA LEU 5 HA LEU 5 -2.283 4.045 5.758 33 1HB LEU 5 2HB LEU 5 0.434 3.925 7.088 34 2HB LEU 5 1HB LEU 5 -0.585 5.366 7.134 35 HG LEU 5 HG LEU 5 -1.710 2.687 7.911 36 1HD1 LEU 5 1HD1 LEU 5 0.132 4.454 9.482 37 2HD1 LEU 5 2HD1 LEU 5 0.029 2.693 9.448 38 3HD1 LEU 5 3HD1 LEU 5 -1.182 3.631 10.321 39 1HD2 LEU 5 1HD2 LEU 5 -3.265 4.061 9.172 40 2HD2 LEU 5 2HD2 LEU 5 -3.173 4.691 7.528 41 3HD2 LEU 5 3HD2 LEU 5 -2.318 5.511 8.836 42 H ARG 6 H ARG 6 -1.688 6.273 4.928 43 HA ARG 6 HA ARG 6 -0.521 6.122 2.281 44 1HB ARG 6 2HB ARG 6 -1.535 8.271 4.141 45 2HB ARG 6 1HB ARG 6 -0.761 8.714 2.621 46 1HG ARG 6 2HG ARG 6 -2.386 7.225 1.425 47 2HG ARG 6 1HG ARG 6 -3.212 6.964 2.962 48 1HD ARG 6 2HD ARG 6 -4.445 8.780 2.224 49 2HD ARG 6 1HD ARG 6 -3.104 9.674 2.969 50 HE ARG 6 HE ARG 6 -2.026 9.703 0.699 51 1HH1 ARG 6 1HH2 ARG 6 -5.118 10.673 1.042 52 2HH1 ARG 6 2HH2 ARG 6 -5.628 10.377 -0.588 53 1HH2 ARG 6 2HH1 ARG 6 -2.784 8.584 -1.434 54 2HH2 ARG 6 1HH1 ARG 6 -4.306 9.195 -1.988 55 H GLY 7 H GLY 7 0.691 6.891 5.464 56 1HA GLY 7 2HA GLY 7 3.243 7.945 4.338 57 2HA GLY 7 1HA GLY 7 2.748 8.041 6.031 58 H ASP 8 H ASP 8 2.446 5.095 4.115 59 HA ASP 8 HA ASP 8 4.834 3.914 5.488 60 1HB ASP 8 2HB ASP 8 2.691 3.647 6.831 61 2HB ASP 8 1HB ASP 8 2.074 2.667 5.500 62 H TRP 9 H TRP 9 5.858 2.402 4.208 63 HA TRP 9 HA TRP 9 4.786 1.951 1.493 64 1HB TRP 9 2HB TRP 9 7.390 1.849 2.909 65 2HB TRP 9 1HB TRP 9 7.207 0.811 1.494 66 HD1 TRP 9 HD1 TRP 9 7.428 1.985 -0.820 67 HE1 TRP 9 HE1 TRP 9 7.481 4.432 -1.614 68 HE3 TRP 9 HE3 TRP 9 6.302 4.333 3.544 69 HZ2 TRP 9 HZ2 TRP 9 7.080 7.059 -0.533 70 HZ3 TRP 9 HZ3 TRP 9 6.136 6.804 3.652 71 HH2 TRP 9 HH2 TRP 9 6.516 8.171 1.618 72 H ARG 10 H ARG 10 6.840 -0.539 2.622 73 HA ARG 10 HA ARG 10 4.570 -2.469 2.581 74 1HB ARG 10 2HB ARG 10 6.746 -2.487 1.120 75 2HB ARG 10 1HB ARG 10 7.496 -3.162 2.568 76 1HG ARG 10 2HG ARG 10 6.359 -5.140 2.401 77 2HG ARG 10 1HG ARG 10 4.908 -4.370 1.760 78 1HD ARG 10 2HD ARG 10 5.984 -4.117 -0.442 79 2HD ARG 10 1HD ARG 10 7.470 -4.851 0.193 80 HE ARG 10 HE ARG 10 4.992 -6.425 0.541 81 1HH1 ARG 10 1HH2 ARG 10 8.164 -6.930 0.262 82 2HH1 ARG 10 2HH2 ARG 10 8.121 -7.993 -1.104 83 1HH2 ARG 10 2HH1 ARG 10 4.807 -7.319 -1.863 84 2HH2 ARG 10 1HH1 ARG 10 6.221 -8.215 -2.306 85 H GLN 11 H GLN 11 4.726 -1.070 5.009 86 HA GLN 11 HA GLN 11 6.199 -2.865 6.899 87 1HB GLN 11 2HB GLN 11 6.288 -0.281 6.821 88 2HB GLN 11 1HB GLN 11 4.684 -0.341 7.553 89 1HG GLN 11 2HG GLN 11 5.498 -1.483 9.483 90 2HG GLN 11 1HG GLN 11 7.044 -1.837 8.710 91 1HE2 GLN 11 1HE2 GLN 11 8.557 -0.598 9.860 92 2HE2 GLN 11 2HE2 GLN 11 8.399 1.063 10.171 93 H CYS 12 H CYS 12 5.043 -4.461 7.952 94 HA CYS 12 HA CYS 12 2.059 -4.166 8.136 95 1HB CYS 12 2HB CYS 12 3.179 -6.078 6.849 96 2HB CYS 12 1HB CYS 12 3.714 -6.686 8.416 97 1HN NH2 13 1HT CYS 12 1.418 -3.553 10.229 98 2HN NH2 13 2HT CYS 12 2.171 -4.052 11.667 Start of MODEL 5 1 1H ACE 1 1HA ACE 1 -3.974 2.700 14.532 2 2H ACE 1 2HA ACE 1 -3.335 4.336 14.679 3 3H ACE 1 3HA ACE 1 -2.520 3.162 13.648 4 H CYS 2 H CYS 2 -2.795 4.805 11.925 5 HA CYS 2 HA CYS 2 -5.222 5.840 10.987 6 1HB CYS 2 2HB CYS 2 -2.569 5.087 9.810 7 2HB CYS 2 1HB CYS 2 -3.856 5.609 8.720 8 H ARG 3 H ARG 3 -6.537 5.099 9.091 9 HA ARG 3 HA ARG 3 -7.150 2.220 9.302 10 1HB ARG 3 2HB ARG 3 -8.309 4.646 7.913 11 2HB ARG 3 1HB ARG 3 -8.937 3.031 7.595 12 1HG ARG 3 2HG ARG 3 -9.685 2.751 9.819 13 2HG ARG 3 1HG ARG 3 -8.670 4.065 10.417 14 1HD ARG 3 2HD ARG 3 -10.057 5.632 8.932 15 2HD ARG 3 1HD ARG 3 -11.194 4.280 8.754 16 HE ARG 3 HE ARG 3 -10.360 5.155 11.483 17 1HH1 ARG 3 2HH1 ARG 3 -12.363 3.034 11.346 18 2HH1 ARG 3 1HH1 ARG 3 -13.866 3.891 11.417 19 1HH2 ARG 3 1HH2 ARG 3 -12.466 6.954 10.589 20 2HH2 ARG 3 2HH2 ARG 3 -13.925 6.109 10.989 21 H TRP 4 H TRP 4 -4.960 4.001 7.528 22 HA TRP 4 HA TRP 4 -4.622 1.836 5.565 23 1HB TRP 4 2HB TRP 4 -6.397 3.726 4.881 24 2HB TRP 4 1HB TRP 4 -4.935 4.605 4.431 25 HD1 TRP 4 HD1 TRP 4 -5.699 0.822 4.057 26 HE1 TRP 4 HE1 TRP 4 -5.360 0.179 1.580 27 HE3 TRP 4 HE3 TRP 4 -4.674 5.413 2.081 28 HZ2 TRP 4 HZ2 TRP 4 -4.738 1.456 -0.916 29 HZ3 TRP 4 HZ3 TRP 4 -4.213 5.680 -0.339 30 HH2 TRP 4 HH2 TRP 4 -4.245 3.709 -1.839 31 H LEU 5 H LEU 5 -2.556 2.053 4.438 32 HA LEU 5 HA LEU 5 -0.478 3.254 6.077 33 1HB LEU 5 2HB LEU 5 -0.499 2.027 3.293 34 2HB LEU 5 1HB LEU 5 0.959 2.384 4.216 35 HG LEU 5 HG LEU 5 -1.174 0.701 5.485 36 1HD1 LEU 5 1HD1 LEU 5 0.856 -0.241 3.437 37 2HD1 LEU 5 2HD1 LEU 5 -0.898 -0.361 3.316 38 3HD1 LEU 5 3HD1 LEU 5 -0.029 -1.317 4.516 39 1HD2 LEU 5 1HD2 LEU 5 1.038 1.607 6.542 40 2HD2 LEU 5 2HD2 LEU 5 1.816 0.345 5.587 41 3HD2 LEU 5 3HD2 LEU 5 0.611 -0.084 6.801 42 H ARG 6 H ARG 6 -1.237 5.523 6.002 43 HA ARG 6 HA ARG 6 -1.530 7.039 3.589 44 1HB ARG 6 2HB ARG 6 -2.006 7.428 6.196 45 2HB ARG 6 1HB ARG 6 -0.444 8.243 6.110 46 1HG ARG 6 2HG ARG 6 -1.817 10.014 5.565 47 2HG ARG 6 1HG ARG 6 -1.559 9.352 3.950 48 1HD ARG 6 2HD ARG 6 -3.697 8.411 3.851 49 2HD ARG 6 1HD ARG 6 -3.843 8.313 5.617 50 HE ARG 6 HE ARG 6 -3.667 10.989 5.300 51 1HH1 ARG 6 1HH2 ARG 6 -4.443 10.370 2.375 52 2HH1 ARG 6 2HH2 ARG 6 -6.151 10.660 2.436 53 1HH2 ARG 6 2HH1 ARG 6 -6.304 10.606 5.900 54 2HH2 ARG 6 1HH1 ARG 6 -7.204 10.794 4.432 55 H GLY 7 H GLY 7 1.259 6.821 5.844 56 1HA GLY 7 2HA GLY 7 2.990 7.988 3.718 57 2HA GLY 7 1HA GLY 7 3.418 7.841 5.423 58 H ASP 8 H ASP 8 1.912 5.113 3.857 59 HA ASP 8 HA ASP 8 2.754 2.958 3.416 60 1HB ASP 8 2HB ASP 8 4.828 4.902 2.461 61 2HB ASP 8 1HB ASP 8 5.205 3.180 2.419 62 H TRP 9 H TRP 9 5.994 4.108 4.218 63 HA TRP 9 HA TRP 9 6.131 2.121 6.402 64 1HB TRP 9 2HB TRP 9 7.869 3.417 4.499 65 2HB TRP 9 1HB TRP 9 8.545 3.533 6.120 66 HD1 TRP 9 HD1 TRP 9 7.594 0.989 3.451 67 HE1 TRP 9 HE1 TRP 9 8.483 -1.328 4.120 68 HE3 TRP 9 HE3 TRP 9 9.084 1.955 8.242 69 HZ2 TRP 9 HZ2 TRP 9 9.662 -2.614 6.376 70 HZ3 TRP 9 HZ3 TRP 9 10.080 0.153 9.633 71 HH2 TRP 9 HH2 TRP 9 10.362 -2.132 8.703 72 H ARG 10 H ARG 10 5.024 5.231 6.337 73 HA ARG 10 HA ARG 10 6.384 6.093 8.853 74 1HB ARG 10 2HB ARG 10 6.107 7.479 6.696 75 2HB ARG 10 1HB ARG 10 4.416 7.643 7.174 76 1HG ARG 10 2HG ARG 10 4.935 8.866 9.090 77 2HG ARG 10 1HG ARG 10 6.579 8.232 9.171 78 1HD ARG 10 2HD ARG 10 5.857 9.834 6.752 79 2HD ARG 10 1HD ARG 10 6.109 10.709 8.276 80 HE ARG 10 HE ARG 10 8.136 8.908 7.010 81 1HH1 ARG 10 1HH2 ARG 10 7.779 9.823 10.077 82 2HH1 ARG 10 2HH2 ARG 10 9.119 10.916 10.163 83 1HH2 ARG 10 2HH1 ARG 10 9.619 10.992 6.733 84 2HH2 ARG 10 1HH1 ARG 10 10.162 11.578 8.270 85 H GLN 11 H GLN 11 5.285 6.040 10.805 86 HA GLN 11 HA GLN 11 2.463 5.116 10.818 87 1HB GLN 11 2HB GLN 11 4.325 4.135 12.215 88 2HB GLN 11 1HB GLN 11 4.377 5.656 13.106 89 1HG GLN 11 2HG GLN 11 2.020 5.384 13.741 90 2HG GLN 11 1HG GLN 11 1.936 3.879 12.822 91 1HE2 GLN 11 1HE2 GLN 11 2.986 5.308 15.834 92 2HE2 GLN 11 2HE2 GLN 11 3.586 3.881 16.530 93 H CYS 12 H CYS 12 0.769 6.538 11.197 94 HA CYS 12 HA CYS 12 1.349 9.382 11.689 95 1HB CYS 12 2HB CYS 12 -1.098 9.588 11.365 96 2HB CYS 12 1HB CYS 12 -0.369 8.618 10.087 97 1HN NH2 13 1HT CYS 12 -0.122 10.495 13.482 98 2HN NH2 13 2HT CYS 12 -0.193 9.700 14.980 Start of MODEL 6 1 1H ACE 1 1HA ACE 1 -9.768 3.089 15.227 2 2H ACE 1 2HA ACE 1 -10.453 4.447 14.335 3 3H ACE 1 3HA ACE 1 -9.706 4.715 15.910 4 H CYS 2 H CYS 2 -8.728 3.097 12.863 5 HA CYS 2 HA CYS 2 -6.262 4.737 12.886 6 1HB CYS 2 2HB CYS 2 -6.626 1.752 12.679 7 2HB CYS 2 1HB CYS 2 -5.159 2.537 12.093 8 H ARG 3 H ARG 3 -5.255 4.913 10.733 9 HA ARG 3 HA ARG 3 -7.279 4.664 8.552 10 1HB ARG 3 2HB ARG 3 -4.978 6.470 9.213 11 2HB ARG 3 1HB ARG 3 -5.459 6.297 7.524 12 1HG ARG 3 2HG ARG 3 -7.885 6.677 8.503 13 2HG ARG 3 1HG ARG 3 -7.003 7.442 9.824 14 1HD ARG 3 2HD ARG 3 -7.361 9.241 8.339 15 2HD ARG 3 1HD ARG 3 -5.736 8.694 7.877 16 HE ARG 3 HE ARG 3 -6.702 7.557 5.962 17 1HH1 ARG 3 2HH1 ARG 3 -9.344 6.786 7.089 18 2HH1 ARG 3 1HH1 ARG 3 -10.428 7.869 6.281 19 1HH2 ARG 3 1HH2 ARG 3 -7.923 10.044 5.270 20 2HH2 ARG 3 2HH2 ARG 3 -9.623 9.713 5.250 21 H TRP 4 H TRP 4 -5.765 4.654 6.319 22 HA TRP 4 HA TRP 4 -4.533 1.969 6.323 23 1HB TRP 4 2HB TRP 4 -5.350 4.080 4.343 24 2HB TRP 4 1HB TRP 4 -4.249 2.805 3.823 25 HD1 TRP 4 HD1 TRP 4 -5.390 0.351 5.360 26 HE1 TRP 4 HE1 TRP 4 -7.700 -0.622 4.761 27 HE3 TRP 4 HE3 TRP 4 -7.475 4.382 3.022 28 HZ2 TRP 4 HZ2 TRP 4 -10.106 0.192 3.459 29 HZ3 TRP 4 HZ3 TRP 4 -9.776 4.255 2.107 30 HH2 TRP 4 HH2 TRP 4 -11.091 2.165 2.324 31 H LEU 5 H LEU 5 -2.517 2.210 4.469 32 HA LEU 5 HA LEU 5 -0.332 3.375 6.032 33 1HB LEU 5 2HB LEU 5 -0.540 2.072 3.294 34 2HB LEU 5 1HB LEU 5 0.987 2.486 4.071 35 HG LEU 5 HG LEU 5 -0.982 0.857 5.626 36 1HD1 LEU 5 1HD1 LEU 5 -0.209 -1.209 4.594 37 2HD1 LEU 5 2HD1 LEU 5 0.866 -0.310 3.521 38 3HD1 LEU 5 3HD1 LEU 5 -0.882 -0.169 3.339 39 1HD2 LEU 5 1HD2 LEU 5 1.312 -0.228 6.214 40 2HD2 LEU 5 2HD2 LEU 5 0.978 1.393 6.824 41 3HD2 LEU 5 3HD2 LEU 5 2.010 1.177 5.409 42 H ARG 6 H ARG 6 -1.251 5.646 5.908 43 HA ARG 6 HA ARG 6 -1.496 7.079 3.423 44 1HB ARG 6 2HB ARG 6 -2.261 7.548 5.893 45 2HB ARG 6 1HB ARG 6 -0.677 8.307 6.048 46 1HG ARG 6 2HG ARG 6 -1.357 9.518 3.812 47 2HG ARG 6 1HG ARG 6 -2.996 9.110 4.322 48 1HD ARG 6 2HD ARG 6 -2.933 10.538 6.141 49 2HD ARG 6 1HD ARG 6 -1.186 10.323 6.374 50 HE ARG 6 HE ARG 6 -2.437 12.273 4.594 51 1HH1 ARG 6 2HH1 ARG 6 0.104 12.756 6.095 52 2HH1 ARG 6 1HH1 ARG 6 1.293 12.675 4.839 53 1HH2 ARG 6 1HH2 ARG 6 -0.816 11.103 2.579 54 2HH2 ARG 6 2HH2 ARG 6 0.773 11.739 2.849 55 H GLY 7 H GLY 7 1.220 6.307 5.508 56 1HA GLY 7 2HA GLY 7 3.035 7.673 3.553 57 2HA GLY 7 1HA GLY 7 3.316 7.793 5.296 58 H ASP 8 H ASP 8 2.058 4.847 3.853 59 HA ASP 8 HA ASP 8 2.992 2.672 3.785 60 1HB ASP 8 2HB ASP 8 5.194 4.568 3.005 61 2HB ASP 8 1HB ASP 8 5.532 2.842 3.122 62 H TRP 9 H TRP 9 3.075 4.287 6.388 63 HA TRP 9 HA TRP 9 5.514 3.361 7.752 64 1HB TRP 9 2HB TRP 9 3.582 5.362 8.039 65 2HB TRP 9 1HB TRP 9 3.353 4.303 9.433 66 HD1 TRP 9 HD1 TRP 9 5.338 4.122 11.192 67 HE1 TRP 9 HE1 TRP 9 7.501 5.469 11.554 68 HE3 TRP 9 HE3 TRP 9 5.572 6.644 6.751 69 HZ2 TRP 9 HZ2 TRP 9 9.124 7.352 10.148 70 HZ3 TRP 9 HZ3 TRP 9 7.444 8.201 6.292 71 HH2 TRP 9 HH2 TRP 9 9.222 8.552 7.983 72 H ARG 10 H ARG 10 4.437 2.620 10.240 73 HA ARG 10 HA ARG 10 3.906 -0.187 9.883 74 1HB ARG 10 2HB ARG 10 3.593 -0.088 12.343 75 2HB ARG 10 1HB ARG 10 5.007 0.838 11.843 76 1HG ARG 10 2HG ARG 10 3.661 2.913 11.889 77 2HG ARG 10 1HG ARG 10 2.255 1.987 12.407 78 1HD ARG 10 2HD ARG 10 3.069 1.702 14.550 79 2HD ARG 10 1HD ARG 10 4.763 1.707 14.018 80 HE ARG 10 HE ARG 10 4.089 4.235 13.402 81 1HH1 ARG 10 1HH2 ARG 10 1.922 3.128 15.564 82 2HH1 ARG 10 2HH2 ARG 10 2.414 4.115 16.900 83 1HH2 ARG 10 2HH1 ARG 10 5.342 5.177 15.373 84 2HH2 ARG 10 1HH1 ARG 10 4.353 5.277 16.792 85 H GLN 11 H GLN 11 1.955 -1.343 10.119 86 HA GLN 11 HA GLN 11 -0.514 0.153 9.527 87 1HB GLN 11 2HB GLN 11 0.260 -2.764 9.756 88 2HB GLN 11 1HB GLN 11 -1.366 -2.230 9.331 89 1HG GLN 11 2HG GLN 11 -0.383 -0.908 7.445 90 2HG GLN 11 1HG GLN 11 1.189 -1.612 7.826 91 1HE2 GLN 11 1HE2 GLN 11 -2.112 -3.062 7.681 92 2HE2 GLN 11 2HE2 GLN 11 -1.683 -4.289 6.590 93 H CYS 12 H CYS 12 -2.471 -0.094 10.785 94 HA CYS 12 HA CYS 12 -1.983 -0.411 13.704 95 1HB CYS 12 2HB CYS 12 -3.108 1.596 12.554 96 2HB CYS 12 1HB CYS 12 -4.483 0.525 12.285 97 1HN NH2 13 1HT CYS 12 -2.174 -2.673 14.187 98 2HN NH2 13 2HT CYS 12 -3.531 -3.607 13.779 Start of MODEL 7 1 1H ACE 1 1HA ACE 1 -8.407 -0.624 13.619 2 2H ACE 1 2HA ACE 1 -7.325 0.148 14.779 3 3H ACE 1 3HA ACE 1 -6.856 -1.368 14.009 4 H CYS 2 H CYS 2 -5.150 0.825 13.863 5 HA CYS 2 HA CYS 2 -5.496 2.479 11.571 6 1HB CYS 2 2HB CYS 2 -3.047 2.873 11.888 7 2HB CYS 2 1HB CYS 2 -3.958 3.000 13.390 8 H ARG 3 H ARG 3 -6.273 0.749 10.029 9 HA ARG 3 HA ARG 3 -4.148 -1.044 8.971 10 1HB ARG 3 2HB ARG 3 -7.130 -0.788 8.828 11 2HB ARG 3 1HB ARG 3 -6.308 -1.627 7.514 12 1HG ARG 3 2HG ARG 3 -6.162 -3.469 8.797 13 2HG ARG 3 1HG ARG 3 -5.173 -2.572 9.948 14 1HD ARG 3 2HD ARG 3 -7.135 -3.471 11.113 15 2HD ARG 3 1HD ARG 3 -7.308 -1.708 10.996 16 HE ARG 3 HE ARG 3 -8.463 -3.309 8.788 17 1HH1 ARG 3 2HH1 ARG 3 -8.839 -0.444 10.287 18 2HH1 ARG 3 1HH1 ARG 3 -10.526 -0.597 10.648 19 1HH2 ARG 3 1HH2 ARG 3 -10.662 -3.968 9.848 20 2HH2 ARG 3 2HH2 ARG 3 -11.558 -2.593 10.400 21 H TRP 4 H TRP 4 -4.214 1.977 8.578 22 HA TRP 4 HA TRP 4 -4.362 2.031 5.565 23 1HB TRP 4 2HB TRP 4 -5.157 3.872 7.772 24 2HB TRP 4 1HB TRP 4 -4.472 4.625 6.333 25 HD1 TRP 4 HD1 TRP 4 -6.769 1.518 6.510 26 HE1 TRP 4 HE1 TRP 4 -8.854 2.007 5.073 27 HE3 TRP 4 HE3 TRP 4 -5.813 6.352 5.184 28 HZ2 TRP 4 HZ2 TRP 4 -9.971 4.159 3.569 29 HZ3 TRP 4 HZ3 TRP 4 -7.403 7.601 3.750 30 HH2 TRP 4 HH2 TRP 4 -9.477 6.508 2.945 31 H LEU 5 H LEU 5 -2.461 2.543 4.521 32 HA LEU 5 HA LEU 5 -0.134 3.403 6.200 33 1HB LEU 5 2HB LEU 5 1.199 2.258 4.433 34 2HB LEU 5 1HB LEU 5 0.037 1.172 5.193 35 HG LEU 5 HG LEU 5 -1.000 2.634 2.843 36 1HD1 LEU 5 1HD1 LEU 5 1.346 0.749 2.676 37 2HD1 LEU 5 2HD1 LEU 5 1.091 2.273 1.827 38 3HD1 LEU 5 3HD1 LEU 5 0.173 0.841 1.361 39 1HD2 LEU 5 1HD2 LEU 5 -2.249 0.697 2.575 40 2HD2 LEU 5 2HD2 LEU 5 -1.914 0.598 4.303 41 3HD2 LEU 5 3HD2 LEU 5 -0.953 -0.344 3.164 42 H ARG 6 H ARG 6 -1.401 5.609 5.660 43 HA ARG 6 HA ARG 6 -1.244 6.749 3.034 44 1HB ARG 6 2HB ARG 6 -1.445 7.735 5.875 45 2HB ARG 6 1HB ARG 6 -1.209 8.905 4.574 46 1HG ARG 6 2HG ARG 6 -3.224 8.239 3.479 47 2HG ARG 6 1HG ARG 6 -3.384 6.807 4.494 48 1HD ARG 6 2HD ARG 6 -4.883 8.259 5.552 49 2HD ARG 6 1HD ARG 6 -3.397 8.624 6.451 50 HE ARG 6 HE ARG 6 -4.578 10.313 4.318 51 1HH1 ARG 6 2HH1 ARG 6 -3.760 11.170 7.144 52 2HH1 ARG 6 1HH1 ARG 6 -2.315 12.065 6.807 53 1HH2 ARG 6 1HH2 ARG 6 -1.959 10.796 3.600 54 2HH2 ARG 6 2HH2 ARG 6 -1.296 11.854 4.800 55 H GLY 7 H GLY 7 1.074 6.579 5.714 56 1HA GLY 7 2HA GLY 7 3.081 8.049 4.042 57 2HA GLY 7 1HA GLY 7 3.171 7.862 5.795 58 H ASP 8 H ASP 8 2.348 5.279 3.536 59 HA ASP 8 HA ASP 8 3.438 3.261 3.003 60 1HB ASP 8 2HB ASP 8 5.347 5.300 2.915 61 2HB ASP 8 1HB ASP 8 6.101 4.054 3.910 62 H TRP 9 H TRP 9 5.472 4.346 5.740 63 HA TRP 9 HA TRP 9 4.688 1.832 7.199 64 1HB TRP 9 2HB TRP 9 7.158 3.265 6.640 65 2HB TRP 9 1HB TRP 9 6.958 2.962 8.356 66 HD1 TRP 9 HD1 TRP 9 7.282 0.510 9.175 67 HE1 TRP 9 HE1 TRP 9 7.778 -1.725 8.016 68 HE3 TRP 9 HE3 TRP 9 6.582 1.883 4.324 69 HZ2 TRP 9 HZ2 TRP 9 7.855 -2.806 5.359 70 HZ3 TRP 9 HZ3 TRP 9 6.863 0.239 2.493 71 HH2 TRP 9 HH2 TRP 9 7.492 -2.106 3.004 72 H ARG 10 H ARG 10 3.252 2.249 8.848 73 HA ARG 10 HA ARG 10 3.302 4.930 10.186 74 1HB ARG 10 2HB ARG 10 1.282 3.353 9.061 75 2HB ARG 10 1HB ARG 10 1.070 3.159 10.801 76 1HG ARG 10 2HG ARG 10 1.466 5.810 10.748 77 2HG ARG 10 1HG ARG 10 0.814 5.611 9.121 78 1HD ARG 10 2HD ARG 10 -1.147 5.924 10.381 79 2HD ARG 10 1HD ARG 10 -1.018 4.152 10.372 80 HE ARG 10 HE ARG 10 0.246 4.423 12.578 81 1HH1 ARG 10 1HH2 ARG 10 -2.807 5.141 12.521 82 2HH1 ARG 10 2HH2 ARG 10 -2.799 6.512 13.579 83 1HH2 ARG 10 2HH1 ARG 10 0.643 6.917 13.461 84 2HH2 ARG 10 1HH1 ARG 10 -0.846 7.518 14.111 85 H GLN 11 H GLN 11 3.686 5.051 12.398 86 HA GLN 11 HA GLN 11 4.814 2.684 13.726 87 1HB GLN 11 2HB GLN 11 5.321 4.361 15.478 88 2HB GLN 11 1HB GLN 11 5.783 4.954 13.884 89 1HG GLN 11 2HG GLN 11 3.146 5.788 14.121 90 2HG GLN 11 1HG GLN 11 3.784 6.003 15.751 91 1HE2 GLN 11 1HE2 GLN 11 4.240 6.992 12.357 92 2HE2 GLN 11 2HE2 GLN 11 5.207 8.342 12.707 93 H CYS 12 H CYS 12 2.597 1.530 13.622 94 HA CYS 12 HA CYS 12 0.526 2.468 15.487 95 1HB CYS 12 2HB CYS 12 0.982 0.118 13.658 96 2HB CYS 12 1HB CYS 12 -0.340 0.083 14.825 97 1HN NH2 13 1HT CYS 12 1.474 2.398 17.634 98 2HN NH2 13 2HT CYS 12 1.980 0.949 18.359 Start of MODEL 8 1 1H ACE 1 1HA ACE 1 -3.654 -7.151 7.253 2 2H ACE 1 2HA ACE 1 -2.358 -8.039 8.052 3 3H ACE 1 3HA ACE 1 -2.485 -8.056 6.292 4 H CYS 2 H CYS 2 -0.558 -6.885 8.567 5 HA CYS 2 HA CYS 2 0.923 -5.049 8.711 6 1HB CYS 2 2HB CYS 2 0.225 -5.376 5.802 7 2HB CYS 2 1HB CYS 2 1.314 -4.084 6.307 8 H ARG 3 H ARG 3 1.056 -2.574 7.813 9 HA ARG 3 HA ARG 3 -1.649 -1.374 8.337 10 1HB ARG 3 2HB ARG 3 1.196 -0.588 8.989 11 2HB ARG 3 1HB ARG 3 -0.137 0.562 9.116 12 1HG ARG 3 2HG ARG 3 -0.240 -0.282 11.248 13 2HG ARG 3 1HG ARG 3 -1.233 -1.503 10.452 14 1HD ARG 3 2HD ARG 3 0.795 -2.923 10.143 15 2HD ARG 3 1HD ARG 3 1.743 -1.716 11.036 16 HE ARG 3 HE ARG 3 -0.355 -3.458 12.189 17 1HH1 ARG 3 2HH1 ARG 3 2.557 -2.685 13.100 18 2HH1 ARG 3 1HH1 ARG 3 2.176 -1.812 14.546 19 1HH2 ARG 3 1HH2 ARG 3 -1.194 -1.505 13.792 20 2HH2 ARG 3 2HH2 ARG 3 0.052 -1.144 14.939 21 H TRP 4 H TRP 4 -2.420 -0.885 6.271 22 HA TRP 4 HA TRP 4 -0.635 0.206 4.179 23 1HB TRP 4 2HB TRP 4 -2.740 -1.439 4.126 24 2HB TRP 4 1HB TRP 4 -3.620 0.083 3.969 25 HD1 TRP 4 HD1 TRP 4 -1.758 1.762 2.202 26 HE1 TRP 4 HE1 TRP 4 -1.268 1.106 -0.241 27 HE3 TRP 4 HE3 TRP 4 -2.954 -3.204 2.362 28 HZ2 TRP 4 HZ2 TRP 4 -1.370 -1.217 -1.913 29 HZ3 TRP 4 HZ3 TRP 4 -2.750 -4.611 0.331 30 HH2 TRP 4 HH2 TRP 4 -1.962 -3.624 -1.801 31 H LEU 5 H LEU 5 -0.291 2.193 5.823 32 HA LEU 5 HA LEU 5 -2.520 4.146 5.741 33 1HB LEU 5 2HB LEU 5 0.134 3.843 7.102 34 2HB LEU 5 1HB LEU 5 -0.631 5.434 7.046 35 HG LEU 5 HG LEU 5 -2.316 3.093 7.822 36 1HD1 LEU 5 1HD1 LEU 5 -0.056 3.069 9.101 37 2HD1 LEU 5 2HD1 LEU 5 -1.547 3.007 10.042 38 3HD1 LEU 5 3HD1 LEU 5 -0.662 4.525 9.891 39 1HD2 LEU 5 1HD2 LEU 5 -3.345 5.287 7.581 40 2HD2 LEU 5 2HD2 LEU 5 -2.143 6.005 8.655 41 3HD2 LEU 5 3HD2 LEU 5 -3.318 4.854 9.290 42 H ARG 6 H ARG 6 -1.709 6.520 5.253 43 HA ARG 6 HA ARG 6 -0.928 6.647 2.474 44 1HB ARG 6 2HB ARG 6 -0.943 9.100 2.945 45 2HB ARG 6 1HB ARG 6 -2.376 8.302 3.596 46 1HG ARG 6 2HG ARG 6 -0.737 8.061 5.728 47 2HG ARG 6 1HG ARG 6 -0.076 9.536 5.028 48 1HD ARG 6 2HD ARG 6 -2.729 10.099 4.856 49 2HD ARG 6 1HD ARG 6 -2.714 9.079 6.309 50 HE ARG 6 HE ARG 6 -0.646 10.650 6.907 51 1HH1 ARG 6 1HH2 ARG 6 -3.655 11.317 7.520 52 2HH1 ARG 6 2HH2 ARG 6 -3.656 13.006 7.138 53 1HH2 ARG 6 2HH1 ARG 6 -0.614 12.909 5.480 54 2HH2 ARG 6 1HH1 ARG 6 -1.937 13.907 5.985 55 H GLY 7 H GLY 7 0.793 6.793 5.505 56 1HA GLY 7 2HA GLY 7 3.339 7.417 4.052 57 2HA GLY 7 1HA GLY 7 3.077 7.702 5.778 58 H ASP 8 H ASP 8 2.271 4.841 3.796 59 HA ASP 8 HA ASP 8 3.308 3.045 5.852 60 1HB ASP 8 2HB ASP 8 2.696 1.337 4.140 61 2HB ASP 8 1HB ASP 8 1.397 2.500 4.409 62 H TRP 9 H TRP 9 5.114 1.617 5.601 63 HA TRP 9 HA TRP 9 7.284 2.714 3.895 64 1HB TRP 9 2HB TRP 9 7.008 1.716 6.560 65 2HB TRP 9 1HB TRP 9 8.187 0.726 5.696 66 HD1 TRP 9 HD1 TRP 9 10.466 1.827 5.043 67 HE1 TRP 9 HE1 TRP 9 11.541 4.109 5.507 68 HE3 TRP 9 HE3 TRP 9 6.411 4.375 6.809 69 HZ2 TRP 9 HZ2 TRP 9 10.796 6.686 6.483 70 HZ3 TRP 9 HZ3 TRP 9 6.621 6.746 7.492 71 HH2 TRP 9 HH2 TRP 9 8.806 7.909 7.327 72 H ARG 10 H ARG 10 6.868 -0.543 5.118 73 HA ARG 10 HA ARG 10 7.785 -1.768 2.637 74 1HB ARG 10 2HB ARG 10 6.670 -2.766 5.267 75 2HB ARG 10 1HB ARG 10 7.241 -3.850 3.997 76 1HG ARG 10 2HG ARG 10 9.418 -2.471 4.049 77 2HG ARG 10 1HG ARG 10 8.823 -1.824 5.578 78 1HD ARG 10 2HD ARG 10 8.468 -4.329 6.236 79 2HD ARG 10 1HD ARG 10 9.607 -4.657 4.914 80 HE ARG 10 HE ARG 10 10.934 -2.695 6.204 81 1HH1 ARG 10 1HH2 ARG 10 11.012 -5.848 6.692 82 2HH1 ARG 10 2HH2 ARG 10 11.191 -5.839 8.415 83 1HH2 ARG 10 2HH1 ARG 10 10.389 -2.481 8.744 84 2HH2 ARG 10 1HH1 ARG 10 10.838 -3.933 9.577 85 H GLN 11 H GLN 11 6.541 -2.736 1.044 86 HA GLN 11 HA GLN 11 3.619 -2.308 1.129 87 1HB GLN 11 2HB GLN 11 5.674 -3.160 -0.912 88 2HB GLN 11 1HB GLN 11 3.945 -3.258 -1.261 89 1HG GLN 11 2HG GLN 11 3.650 -0.911 -0.973 90 2HG GLN 11 1HG GLN 11 5.237 -0.730 -0.226 91 1HE2 GLN 11 1HE2 GLN 11 6.386 0.530 -1.724 92 2HE2 GLN 11 2HE2 GLN 11 6.551 0.148 -3.369 93 H CYS 12 H CYS 12 2.667 -3.906 2.446 94 HA CYS 12 HA CYS 12 3.557 -6.701 2.324 95 1HB CYS 12 2HB CYS 12 1.426 -5.108 3.744 96 2HB CYS 12 1HB CYS 12 1.405 -6.871 3.804 97 1HN NH2 13 1HT CYS 12 1.356 -8.277 2.172 98 2HN NH2 13 2HT CYS 12 0.500 -8.053 0.724 Start of MODEL 9 1 1H ACE 1 1HA ACE 1 7.160 -6.358 4.315 2 2H ACE 1 2HA ACE 1 7.775 -4.922 3.498 3 3H ACE 1 3HA ACE 1 6.344 -5.746 2.876 4 H CYS 2 H CYS 2 7.544 -3.519 5.273 5 HA CYS 2 HA CYS 2 5.350 -3.319 7.019 6 1HB CYS 2 2HB CYS 2 7.438 -1.421 5.981 7 2HB CYS 2 1HB CYS 2 6.224 -0.867 7.133 8 H ARG 3 H ARG 3 3.348 -3.447 5.911 9 HA ARG 3 HA ARG 3 2.738 -1.337 3.906 10 1HB ARG 3 2HB ARG 3 1.456 -3.923 4.804 11 2HB ARG 3 1HB ARG 3 0.615 -2.796 3.741 12 1HG ARG 3 2HG ARG 3 2.434 -2.941 2.103 13 2HG ARG 3 1HG ARG 3 3.337 -4.011 3.177 14 1HD ARG 3 2HD ARG 3 1.357 -5.608 3.089 15 2HD ARG 3 1HD ARG 3 0.701 -4.592 1.790 16 HE ARG 3 HE ARG 3 3.204 -4.982 0.862 17 1HH1 ARG 3 2HH1 ARG 3 0.684 -6.719 0.199 18 2HH1 ARG 3 1HH1 ARG 3 1.386 -8.300 0.296 19 1HH2 ARG 3 1HH2 ARG 3 4.256 -7.216 1.912 20 2HH2 ARG 3 2HH2 ARG 3 3.408 -8.580 1.266 21 H TRP 4 H TRP 4 1.317 0.311 4.376 22 HA TRP 4 HA TRP 4 -0.422 0.203 6.768 23 1HB TRP 4 2HB TRP 4 2.137 1.003 7.125 24 2HB TRP 4 1HB TRP 4 1.432 2.535 6.614 25 HD1 TRP 4 HD1 TRP 4 -0.327 -0.152 8.741 26 HE1 TRP 4 HE1 TRP 4 -0.992 0.908 10.994 27 HE3 TRP 4 HE3 TRP 4 1.888 4.422 8.247 28 HZ2 TRP 4 HZ2 TRP 4 -0.624 3.373 12.405 29 HZ3 TRP 4 HZ3 TRP 4 1.718 6.106 10.058 30 HH2 TRP 4 HH2 TRP 4 0.466 5.586 12.135 31 H LEU 5 H LEU 5 -0.789 3.012 6.889 32 HA LEU 5 HA LEU 5 -2.611 3.405 4.638 33 1HB LEU 5 2HB LEU 5 -3.135 5.486 5.888 34 2HB LEU 5 1HB LEU 5 -3.146 4.071 6.934 35 HG LEU 5 HG LEU 5 -0.476 5.056 6.914 36 1HD1 LEU 5 1HD1 LEU 5 -0.815 7.342 7.783 37 2HD1 LEU 5 2HD1 LEU 5 -2.548 7.202 7.490 38 3HD1 LEU 5 3HD1 LEU 5 -1.423 7.215 6.134 39 1HD2 LEU 5 1HD2 LEU 5 -2.718 5.124 8.955 40 2HD2 LEU 5 2HD2 LEU 5 -1.039 5.502 9.333 41 3HD2 LEU 5 3HD2 LEU 5 -1.476 3.884 8.787 42 H ARG 6 H ARG 6 -2.083 6.335 4.643 43 HA ARG 6 HA ARG 6 -0.453 6.501 2.293 44 1HB ARG 6 2HB ARG 6 -1.759 8.335 4.250 45 2HB ARG 6 1HB ARG 6 -0.516 9.036 3.214 46 1HG ARG 6 2HG ARG 6 -1.806 7.816 1.287 47 2HG ARG 6 1HG ARG 6 -3.140 7.793 2.441 48 1HD ARG 6 2HD ARG 6 -1.675 10.381 2.030 49 2HD ARG 6 1HD ARG 6 -2.850 9.861 0.806 50 HE ARG 6 HE ARG 6 -4.586 10.099 2.417 51 1HH1 ARG 6 2HH1 ARG 6 -2.584 12.238 3.452 52 2HH1 ARG 6 1HH1 ARG 6 -2.645 11.913 5.153 53 1HH2 ARG 6 1HH2 ARG 6 -4.182 8.827 4.775 54 2HH2 ARG 6 2HH2 ARG 6 -3.550 9.981 5.901 55 H GLY 7 H GLY 7 0.433 6.224 5.601 56 1HA GLY 7 2HA GLY 7 2.849 7.789 5.605 57 2HA GLY 7 1HA GLY 7 2.493 6.455 6.707 58 H ASP 8 H ASP 8 1.977 4.757 4.196 59 HA ASP 8 HA ASP 8 3.183 3.259 2.851 60 1HB ASP 8 2HB ASP 8 3.930 5.767 2.244 61 2HB ASP 8 1HB ASP 8 5.490 5.142 2.776 62 H TRP 9 H TRP 9 6.277 3.413 2.921 63 HA TRP 9 HA TRP 9 6.649 1.355 4.967 64 1HB TRP 9 2HB TRP 9 7.917 2.406 2.592 65 2HB TRP 9 1HB TRP 9 9.107 2.201 3.872 66 HD1 TRP 9 HD1 TRP 9 9.735 -0.245 4.561 67 HE1 TRP 9 HE1 TRP 9 9.047 -2.577 3.713 68 HE3 TRP 9 HE3 TRP 9 5.773 1.028 1.622 69 HZ2 TRP 9 HZ2 TRP 9 7.067 -3.747 2.017 70 HZ3 TRP 9 HZ3 TRP 9 4.495 -0.712 0.406 71 HH2 TRP 9 HH2 TRP 9 5.134 -3.097 0.605 72 H ARG 10 H ARG 10 6.311 2.569 6.974 73 HA ARG 10 HA ARG 10 7.926 4.918 7.607 74 1HB ARG 10 2HB ARG 10 5.978 3.099 8.990 75 2HB ARG 10 1HB ARG 10 6.886 4.291 9.926 76 1HG ARG 10 2HG ARG 10 5.485 5.115 7.395 77 2HG ARG 10 1HG ARG 10 4.580 4.990 8.907 78 1HD ARG 10 2HD ARG 10 7.186 6.500 8.854 79 2HD ARG 10 1HD ARG 10 5.687 7.289 8.321 80 HE ARG 10 HE ARG 10 4.711 6.613 10.551 81 1HH1 ARG 10 1HH2 ARG 10 7.431 8.349 10.444 82 2HH1 ARG 10 2HH2 ARG 10 8.113 7.819 11.946 83 1HH2 ARG 10 2HH1 ARG 10 5.883 5.190 12.329 84 2HH2 ARG 10 1HH1 ARG 10 7.236 6.028 13.014 85 H GLN 11 H GLN 11 8.894 4.606 10.084 86 HA GLN 11 HA GLN 11 11.313 3.015 9.732 87 1HB GLN 11 2HB GLN 11 10.098 4.896 11.711 88 2HB GLN 11 1HB GLN 11 11.381 3.838 12.297 89 1HG GLN 11 2HG GLN 11 12.543 5.743 11.540 90 2HG GLN 11 1HG GLN 11 12.690 4.611 10.194 91 1HE2 GLN 11 1HE2 GLN 11 10.989 7.539 11.295 92 2HE2 GLN 11 2HE2 GLN 11 10.426 7.991 9.759 93 H CYS 12 H CYS 12 10.762 0.781 9.723 94 HA CYS 12 HA CYS 12 9.087 -0.323 11.886 95 1HB CYS 12 2HB CYS 12 10.566 -1.512 9.521 96 2HB CYS 12 1HB CYS 12 9.504 -2.433 10.589 97 1HN NH2 13 1HT CYS 12 12.504 -0.785 10.780 98 2HN NH2 13 2HT CYS 12 13.075 -1.318 12.286 Start of MODEL 10 1 1H ACE 1 1HA ACE 1 -4.046 -4.983 10.932 2 2H ACE 1 2HA ACE 1 -5.643 -5.724 10.829 3 3H ACE 1 3HA ACE 1 -5.172 -4.841 12.282 4 H CYS 2 H CYS 2 -4.522 -2.464 11.786 5 HA CYS 2 HA CYS 2 -6.724 -1.032 10.792 6 1HB CYS 2 2HB CYS 2 -5.130 0.887 10.857 7 2HB CYS 2 1HB CYS 2 -5.010 -0.130 12.294 8 H ARG 3 H ARG 3 -7.025 0.149 8.830 9 HA ARG 3 HA ARG 3 -5.417 -0.837 6.489 10 1HB ARG 3 2HB ARG 3 -8.341 -0.362 7.016 11 2HB ARG 3 1HB ARG 3 -7.741 -0.170 5.371 12 1HG ARG 3 2HG ARG 3 -7.215 -2.653 7.026 13 2HG ARG 3 1HG ARG 3 -8.606 -2.493 5.953 14 1HD ARG 3 2HD ARG 3 -7.331 -2.694 4.057 15 2HD ARG 3 1HD ARG 3 -5.966 -1.805 4.763 16 HE ARG 3 HE ARG 3 -5.547 -3.892 6.155 17 1HH1 ARG 3 2HH1 ARG 3 -4.976 -4.233 3.156 18 2HH1 ARG 3 1HH1 ARG 3 -5.682 -5.788 2.868 19 1HH2 ARG 3 1HH2 ARG 3 -7.495 -5.803 5.825 20 2HH2 ARG 3 2HH2 ARG 3 -7.110 -6.678 4.381 21 H TRP 4 H TRP 4 -4.142 1.237 7.404 22 HA TRP 4 HA TRP 4 -4.995 3.580 5.751 23 1HB TRP 4 2HB TRP 4 -5.875 3.550 8.226 24 2HB TRP 4 1HB TRP 4 -4.205 3.938 8.644 25 HD1 TRP 4 HD1 TRP 4 -6.266 5.193 5.636 26 HE1 TRP 4 HE1 TRP 4 -6.290 7.766 5.685 27 HE3 TRP 4 HE3 TRP 4 -3.775 6.037 10.022 28 HZ2 TRP 4 HZ2 TRP 4 -5.395 9.894 7.342 29 HZ3 TRP 4 HZ3 TRP 4 -3.379 8.356 10.809 30 HH2 TRP 4 HH2 TRP 4 -4.187 10.281 9.473 31 H LEU 5 H LEU 5 -3.077 2.889 4.563 32 HA LEU 5 HA LEU 5 -0.454 3.310 5.898 33 1HB LEU 5 2HB LEU 5 0.321 2.299 3.634 34 2HB LEU 5 1HB LEU 5 -0.507 1.243 4.764 35 HG LEU 5 HG LEU 5 -1.212 1.099 2.314 36 1HD1 LEU 5 1HD1 LEU 5 -3.787 1.582 3.399 37 2HD1 LEU 5 2HD1 LEU 5 -2.765 0.973 4.706 38 3HD1 LEU 5 3HD1 LEU 5 -2.946 0.044 3.222 39 1HD2 LEU 5 1HD2 LEU 5 -2.514 3.751 2.987 40 2HD2 LEU 5 2HD2 LEU 5 -2.891 2.780 1.571 41 3HD2 LEU 5 3HD2 LEU 5 -1.281 3.463 1.763 42 H ARG 6 H ARG 6 -1.649 5.744 5.583 43 HA ARG 6 HA ARG 6 -1.151 6.980 2.994 44 1HB ARG 6 2HB ARG 6 -2.739 7.582 5.035 45 2HB ARG 6 1HB ARG 6 -1.333 8.502 5.573 46 1HG ARG 6 2HG ARG 6 -1.405 9.946 3.750 47 2HG ARG 6 1HG ARG 6 -2.238 8.776 2.727 48 1HD ARG 6 2HD ARG 6 -4.064 10.096 3.202 49 2HD ARG 6 1HD ARG 6 -4.104 9.132 4.692 50 HE ARG 6 HE ARG 6 -2.453 10.987 5.554 51 1HH1 ARG 6 2HH1 ARG 6 -2.655 12.790 3.240 52 2HH1 ARG 6 1HH1 ARG 6 -3.963 13.841 3.671 53 1HH2 ARG 6 1HH2 ARG 6 -5.176 11.752 6.157 54 2HH2 ARG 6 2HH2 ARG 6 -5.388 13.254 5.321 55 H GLY 7 H GLY 7 1.149 5.721 3.547 56 1HA GLY 7 2HA GLY 7 3.247 7.400 3.147 57 2HA GLY 7 1HA GLY 7 3.059 7.491 4.902 58 H ASP 8 H ASP 8 1.990 4.483 4.304 59 HA ASP 8 HA ASP 8 2.941 2.342 4.579 60 1HB ASP 8 2HB ASP 8 3.819 3.248 2.325 61 2HB ASP 8 1HB ASP 8 5.334 3.539 3.180 62 H TRP 9 H TRP 9 3.163 2.814 6.951 63 HA TRP 9 HA TRP 9 5.931 3.507 7.835 64 1HB TRP 9 2HB TRP 9 3.194 3.833 8.786 65 2HB TRP 9 1HB TRP 9 4.275 3.239 10.042 66 HD1 TRP 9 HD1 TRP 9 3.773 6.214 7.690 67 HE1 TRP 9 HE1 TRP 9 5.307 8.142 8.426 68 HE3 TRP 9 HE3 TRP 9 6.561 3.827 11.246 69 HZ2 TRP 9 HZ2 TRP 9 7.436 8.617 10.272 70 HZ3 TRP 9 HZ3 TRP 9 8.334 5.042 12.475 71 HH2 TRP 9 HH2 TRP 9 8.780 7.433 11.986 72 H ARG 10 H ARG 10 5.696 2.153 10.376 73 HA ARG 10 HA ARG 10 6.685 -0.473 9.658 74 1HB ARG 10 2HB ARG 10 5.933 0.942 12.228 75 2HB ARG 10 1HB ARG 10 6.554 -0.708 12.222 76 1HG ARG 10 2HG ARG 10 8.603 0.027 11.106 77 2HG ARG 10 1HG ARG 10 7.982 1.673 10.995 78 1HD ARG 10 2HD ARG 10 7.846 1.723 13.517 79 2HD ARG 10 1HD ARG 10 8.678 0.155 13.534 80 HE ARG 10 HE ARG 10 9.945 2.346 11.984 81 1HH1 ARG 10 1HH2 ARG 10 10.005 2.649 15.057 82 2HH1 ARG 10 2HH2 ARG 10 11.548 1.948 15.411 83 1HH2 ARG 10 2HH1 ARG 10 11.876 0.435 12.310 84 2HH2 ARG 10 1HH1 ARG 10 12.606 0.697 13.859 85 H GLN 11 H GLN 11 5.510 -2.192 11.490 86 HA GLN 11 HA GLN 11 3.034 -2.907 10.148 87 1HB GLN 11 2HB GLN 11 3.039 -4.718 11.862 88 2HB GLN 11 1HB GLN 11 4.609 -4.555 11.075 89 1HG GLN 11 2HG GLN 11 5.574 -3.501 12.944 90 2HG GLN 11 1HG GLN 11 4.008 -3.057 13.619 91 1HE2 GLN 11 1HE2 GLN 11 6.498 -5.054 14.256 92 2HE2 GLN 11 2HE2 GLN 11 5.677 -6.367 14.951 93 H CYS 12 H CYS 12 1.000 -3.337 11.486 94 HA CYS 12 HA CYS 12 0.315 -0.905 13.007 95 1HB CYS 12 2HB CYS 12 -0.994 -2.265 11.152 96 2HB CYS 12 1HB CYS 12 -1.528 -3.224 12.535 97 1HN NH2 13 1HT CYS 12 -0.349 -4.407 13.664 98 2HN NH2 13 2HT CYS 12 -0.107 -4.291 15.341 Start of MODEL 11 1 1H ACE 1 1HA ACE 1 -6.446 -6.030 5.072 2 2H ACE 1 2HA ACE 1 -7.079 -6.329 6.690 3 3H ACE 1 3HA ACE 1 -5.339 -6.245 6.427 4 H CYS 2 H CYS 2 -5.001 -4.489 7.861 5 HA CYS 2 HA CYS 2 -6.507 -2.127 8.064 6 1HB CYS 2 2HB CYS 2 -4.395 -1.205 9.008 7 2HB CYS 2 1HB CYS 2 -4.742 -2.822 9.616 8 H ARG 3 H ARG 3 -6.753 -0.372 6.733 9 HA ARG 3 HA ARG 3 -4.942 -0.157 4.353 10 1HB ARG 3 2HB ARG 3 -7.867 0.428 4.845 11 2HB ARG 3 1HB ARG 3 -7.023 1.062 3.431 12 1HG ARG 3 2HG ARG 3 -6.237 -1.503 3.262 13 2HG ARG 3 1HG ARG 3 -7.778 -1.743 4.086 14 1HD ARG 3 2HD ARG 3 -8.278 -1.819 1.737 15 2HD ARG 3 1HD ARG 3 -8.794 -0.208 2.274 16 HE ARG 3 HE ARG 3 -6.262 0.353 1.596 17 1HH1 ARG 3 2HH1 ARG 3 -8.647 0.631 -0.350 18 2HH1 ARG 3 1HH1 ARG 3 -7.987 -0.124 -1.762 19 1HH2 ARG 3 1HH2 ARG 3 -5.363 -1.622 -0.061 20 2HH2 ARG 3 2HH2 ARG 3 -6.129 -1.400 -1.599 21 H TRP 4 H TRP 4 -4.215 1.038 6.856 22 HA TRP 4 HA TRP 4 -4.684 3.968 6.318 23 1HB TRP 4 2HB TRP 4 -4.480 2.250 8.763 24 2HB TRP 4 1HB TRP 4 -3.906 3.913 8.875 25 HD1 TRP 4 HD1 TRP 4 -6.012 5.366 7.059 26 HE1 TRP 4 HE1 TRP 4 -8.467 5.566 7.821 27 HE3 TRP 4 HE3 TRP 4 -6.193 1.546 10.432 28 HZ2 TRP 4 HZ2 TRP 4 -10.274 4.278 9.639 29 HZ3 TRP 4 HZ3 TRP 4 -8.282 1.055 11.666 30 HH2 TRP 4 HH2 TRP 4 -10.320 2.412 11.275 31 H LEU 5 H LEU 5 -2.684 2.894 4.810 32 HA LEU 5 HA LEU 5 -0.157 3.541 6.301 33 1HB LEU 5 2HB LEU 5 0.906 2.062 4.594 34 2HB LEU 5 1HB LEU 5 -0.333 1.218 5.520 35 HG LEU 5 HG LEU 5 -1.365 2.565 3.112 36 1HD1 LEU 5 1HD1 LEU 5 -0.362 1.162 1.483 37 2HD1 LEU 5 2HD1 LEU 5 0.326 0.094 2.706 38 3HD1 LEU 5 3HD1 LEU 5 0.988 1.714 2.475 39 1HD2 LEU 5 1HD2 LEU 5 -2.094 -0.017 2.911 40 2HD2 LEU 5 2HD2 LEU 5 -2.911 1.103 4.000 41 3HD2 LEU 5 3HD2 LEU 5 -1.675 0.011 4.624 42 H ARG 6 H ARG 6 -1.527 5.732 5.397 43 HA ARG 6 HA ARG 6 -1.091 6.521 2.679 44 1HB ARG 6 2HB ARG 6 -2.409 7.493 4.830 45 2HB ARG 6 1HB ARG 6 -0.981 8.526 4.882 46 1HG ARG 6 2HG ARG 6 -1.504 9.590 2.919 47 2HG ARG 6 1HG ARG 6 -2.258 8.156 2.222 48 1HD ARG 6 2HD ARG 6 -4.288 8.506 3.428 49 2HD ARG 6 1HD ARG 6 -3.526 9.687 4.512 50 HE ARG 6 HE ARG 6 -3.409 10.372 1.652 51 1HH1 ARG 6 1HH2 ARG 6 -3.276 12.361 3.906 52 2HH1 ARG 6 2HH2 ARG 6 -4.850 13.082 3.839 53 1HH2 ARG 6 2HH1 ARG 6 -6.212 10.559 1.887 54 2HH2 ARG 6 1HH1 ARG 6 -6.512 12.062 2.696 55 H GLY 7 H GLY 7 0.988 6.559 5.523 56 1HA GLY 7 2HA GLY 7 3.205 7.629 3.804 57 2HA GLY 7 1HA GLY 7 3.019 8.131 5.487 58 H ASP 8 H ASP 8 2.383 4.841 4.409 59 HA ASP 8 HA ASP 8 4.876 3.949 5.848 60 1HB ASP 8 2HB ASP 8 2.003 3.063 5.957 61 2HB ASP 8 1HB ASP 8 3.289 1.924 6.359 62 H TRP 9 H TRP 9 6.011 2.238 4.858 63 HA TRP 9 HA TRP 9 5.197 1.575 2.070 64 1HB TRP 9 2HB TRP 9 7.638 2.024 3.581 65 2HB TRP 9 1HB TRP 9 7.719 0.549 2.610 66 HD1 TRP 9 HD1 TRP 9 7.356 4.338 2.270 67 HE1 TRP 9 HE1 TRP 9 7.658 4.997 -0.200 68 HE3 TRP 9 HE3 TRP 9 7.352 -0.294 0.107 69 HZ2 TRP 9 HZ2 TRP 9 7.859 3.731 -2.755 70 HZ3 TRP 9 HZ3 TRP 9 7.594 -0.533 -2.337 71 HH2 TRP 9 HH2 TRP 9 7.840 1.468 -3.774 72 H ARG 10 H ARG 10 5.511 0.170 5.213 73 HA ARG 10 HA ARG 10 5.283 -2.607 4.110 74 1HB ARG 10 2HB ARG 10 6.046 -1.477 6.820 75 2HB ARG 10 1HB ARG 10 5.909 -3.203 6.480 76 1HG ARG 10 2HG ARG 10 7.537 -2.780 4.533 77 2HG ARG 10 1HG ARG 10 7.856 -1.221 5.296 78 1HD ARG 10 2HD ARG 10 8.147 -2.772 7.466 79 2HD ARG 10 1HD ARG 10 8.590 -3.961 6.225 80 HE ARG 10 HE ARG 10 10.167 -2.128 5.345 81 1HH1 ARG 10 2HH1 ARG 10 8.911 -0.667 7.950 82 2HH1 ARG 10 1HH1 ARG 10 10.364 -0.566 8.885 83 1HH2 ARG 10 1HH2 ARG 10 12.149 -2.718 6.834 84 2HH2 ARG 10 2HH2 ARG 10 12.198 -1.727 8.253 85 H GLN 11 H GLN 11 3.758 -4.066 5.334 86 HA GLN 11 HA GLN 11 1.162 -2.721 5.756 87 1HB GLN 11 2HB GLN 11 2.189 -5.545 5.513 88 2HB GLN 11 1HB GLN 11 0.534 -5.233 6.041 89 1HG GLN 11 2HG GLN 11 0.287 -3.755 3.979 90 2HG GLN 11 1HG GLN 11 1.821 -4.428 3.424 91 1HE2 GLN 11 1HE2 GLN 11 -1.082 -5.888 5.010 92 2HE2 GLN 11 2HE2 GLN 11 -1.269 -7.119 3.856 93 H CYS 12 H CYS 12 -0.094 -4.145 7.668 94 HA CYS 12 HA CYS 12 1.107 -3.204 10.162 95 1HB CYS 12 2HB CYS 12 -1.362 -4.819 9.450 96 2HB CYS 12 1HB CYS 12 -1.004 -4.249 11.080 97 1HN NH2 13 1HT CYS 12 0.784 -6.353 8.515 98 2HN NH2 13 2HT CYS 12 1.643 -7.248 9.674 Start of MODEL 12 1 1H ACE 1 1HA ACE 1 -7.392 2.667 14.823 2 2H ACE 1 2HA ACE 1 -7.089 1.102 15.578 3 3H ACE 1 3HA ACE 1 -8.253 1.235 14.258 4 H CYS 2 H CYS 2 -6.005 3.264 13.217 5 HA CYS 2 HA CYS 2 -4.332 3.107 11.549 6 1HB CYS 2 2HB CYS 2 -3.306 2.221 13.743 7 2HB CYS 2 1HB CYS 2 -3.540 0.611 13.061 8 H ARG 3 H ARG 3 -6.077 2.472 9.965 9 HA ARG 3 HA ARG 3 -5.836 -0.407 9.151 10 1HB ARG 3 2HB ARG 3 -8.115 1.584 8.943 11 2HB ARG 3 1HB ARG 3 -8.146 -0.024 8.218 12 1HG ARG 3 2HG ARG 3 -7.574 0.367 11.155 13 2HG ARG 3 1HG ARG 3 -9.223 0.232 10.544 14 1HD ARG 3 2HD ARG 3 -8.432 -1.931 9.373 15 2HD ARG 3 1HD ARG 3 -7.021 -1.838 10.448 16 HE ARG 3 HE ARG 3 -9.716 -1.596 11.677 17 1HH1 ARG 3 1HH2 ARG 3 -9.396 -4.411 10.959 18 2HH1 ARG 3 2HH2 ARG 3 -8.522 -5.074 12.299 19 1HH2 ARG 3 2HH1 ARG 3 -7.468 -1.987 13.477 20 2HH2 ARG 3 1HH1 ARG 3 -7.430 -3.700 13.726 21 H TRP 4 H TRP 4 -4.591 2.461 8.316 22 HA TRP 4 HA TRP 4 -4.568 1.785 5.397 23 1HB TRP 4 2HB TRP 4 -5.421 4.369 6.736 24 2HB TRP 4 1HB TRP 4 -4.812 4.363 5.086 25 HD1 TRP 4 HD1 TRP 4 -6.273 1.443 4.447 26 HE1 TRP 4 HE1 TRP 4 -8.793 1.511 3.923 27 HE3 TRP 4 HE3 TRP 4 -7.482 5.981 6.461 28 HZ2 TRP 4 HZ2 TRP 4 -11.019 3.249 4.295 29 HZ3 TRP 4 HZ3 TRP 4 -9.814 6.817 6.355 30 HH2 TRP 4 HH2 TRP 4 -11.582 5.456 5.274 31 H LEU 5 H LEU 5 -2.705 2.673 4.317 32 HA LEU 5 HA LEU 5 -0.492 3.509 6.164 33 1HB LEU 5 2HB LEU 5 0.949 2.447 4.431 34 2HB LEU 5 1HB LEU 5 -0.232 1.314 5.084 35 HG LEU 5 HG LEU 5 -1.243 2.819 2.773 36 1HD1 LEU 5 1HD1 LEU 5 1.121 2.660 2.097 37 2HD1 LEU 5 2HD1 LEU 5 0.121 1.590 1.115 38 3HD1 LEU 5 3HD1 LEU 5 1.103 0.927 2.421 39 1HD2 LEU 5 1HD2 LEU 5 -1.561 0.292 2.086 40 2HD2 LEU 5 2HD2 LEU 5 -2.539 0.977 3.383 41 3HD2 LEU 5 3HD2 LEU 5 -1.132 -0.014 3.769 42 H ARG 6 H ARG 6 -1.364 5.780 5.842 43 HA ARG 6 HA ARG 6 -1.436 7.027 3.241 44 1HB ARG 6 2HB ARG 6 -2.295 7.648 5.699 45 2HB ARG 6 1HB ARG 6 -0.771 8.534 5.739 46 1HG ARG 6 2HG ARG 6 -1.373 9.795 3.765 47 2HG ARG 6 1HG ARG 6 -2.823 8.815 3.528 48 1HD ARG 6 2HD ARG 6 -3.354 9.619 6.019 49 2HD ARG 6 1HD ARG 6 -2.305 10.970 5.546 50 HE ARG 6 HE ARG 6 -4.822 10.194 4.139 51 1HH1 ARG 6 2HH1 ARG 6 -2.891 11.417 2.261 52 2HH1 ARG 6 1HH1 ARG 6 -3.231 13.108 2.407 53 1HH2 ARG 6 1HH2 ARG 6 -4.964 12.773 5.392 54 2HH2 ARG 6 2HH2 ARG 6 -4.405 13.878 4.179 55 H GLY 7 H GLY 7 1.133 6.260 5.468 56 1HA GLY 7 2HA GLY 7 3.071 7.612 3.630 57 2HA GLY 7 1HA GLY 7 3.262 7.711 5.384 58 H ASP 8 H ASP 8 2.065 4.817 3.782 59 HA ASP 8 HA ASP 8 2.892 2.596 3.983 60 1HB ASP 8 2HB ASP 8 4.943 2.379 2.660 61 2HB ASP 8 1HB ASP 8 3.905 3.609 1.943 62 H TRP 9 H TRP 9 3.081 3.852 6.511 63 HA TRP 9 HA TRP 9 5.791 3.569 7.584 64 1HB TRP 9 2HB TRP 9 3.380 4.787 8.280 65 2HB TRP 9 1HB TRP 9 3.606 3.533 9.497 66 HD1 TRP 9 HD1 TRP 9 5.703 3.731 11.111 67 HE1 TRP 9 HE1 TRP 9 7.348 5.643 11.629 68 HE3 TRP 9 HE3 TRP 9 4.729 6.831 7.171 69 HZ2 TRP 9 HZ2 TRP 9 8.158 8.144 10.513 70 HZ3 TRP 9 HZ3 TRP 9 5.959 8.969 6.925 71 HH2 TRP 9 HH2 TRP 9 7.673 9.625 8.586 72 H ARG 10 H ARG 10 5.423 2.178 9.939 73 HA ARG 10 HA ARG 10 5.600 -0.571 9.107 74 1HB ARG 10 2HB ARG 10 6.488 0.811 11.189 75 2HB ARG 10 1HB ARG 10 4.971 0.289 11.921 76 1HG ARG 10 2HG ARG 10 6.383 -1.878 10.532 77 2HG ARG 10 1HG ARG 10 7.310 -1.187 11.862 78 1HD ARG 10 2HD ARG 10 4.454 -1.639 12.485 79 2HD ARG 10 1HD ARG 10 5.400 -3.114 12.204 80 HE ARG 10 HE ARG 10 6.651 -2.623 14.153 81 1HH1 ARG 10 2HH1 ARG 10 7.536 0.115 13.415 82 2HH1 ARG 10 1HH1 ARG 10 6.765 1.098 14.615 83 1HH2 ARG 10 1HH2 ARG 10 4.505 -1.357 15.556 84 2HH2 ARG 10 2HH2 ARG 10 5.050 0.264 15.827 85 H GLN 11 H GLN 11 4.000 -2.167 9.084 86 HA GLN 11 HA GLN 11 1.227 -1.388 8.991 87 1HB GLN 11 2HB GLN 11 2.838 -3.919 8.942 88 2HB GLN 11 1HB GLN 11 1.086 -4.035 9.115 89 1HG GLN 11 2HG GLN 11 2.218 -2.258 6.981 90 2HG GLN 11 1HG GLN 11 2.177 -4.001 6.712 91 1HE2 GLN 11 1HE2 GLN 11 0.331 -1.193 6.366 92 2HE2 GLN 11 2HE2 GLN 11 -1.204 -1.910 6.253 93 H CYS 12 H CYS 12 -0.355 -1.509 10.563 94 HA CYS 12 HA CYS 12 0.505 -1.905 13.352 95 1HB CYS 12 2HB CYS 12 -2.056 -1.044 11.982 96 2HB CYS 12 1HB CYS 12 -1.875 -1.121 13.736 97 1HN NH2 13 1HT CYS 12 0.647 -4.396 11.998 98 2HN NH2 13 2HT CYS 12 -0.606 -5.406 12.540 Start of MODEL 13 1 1H ACE 1 1HA ACE 1 -3.129 -2.209 14.340 2 2H ACE 1 2HA ACE 1 -1.649 -3.133 14.084 3 3H ACE 1 3HA ACE 1 -3.222 -3.890 13.817 4 H CYS 2 H CYS 2 -1.553 -0.909 12.721 5 HA CYS 2 HA CYS 2 -1.470 0.079 10.573 6 1HB CYS 2 2HB CYS 2 -1.479 -2.874 9.867 7 2HB CYS 2 1HB CYS 2 -0.902 -1.572 8.827 8 H ARG 3 H ARG 3 -3.582 1.035 10.488 9 HA ARG 3 HA ARG 3 -5.717 -0.631 9.253 10 1HB ARG 3 2HB ARG 3 -5.724 2.021 10.723 11 2HB ARG 3 1HB ARG 3 -7.167 1.288 10.025 12 1HG ARG 3 2HG ARG 3 -6.676 -0.769 11.425 13 2HG ARG 3 1HG ARG 3 -5.436 0.182 12.246 14 1HD ARG 3 2HD ARG 3 -7.597 1.895 12.332 15 2HD ARG 3 1HD ARG 3 -8.367 0.308 12.530 16 HE ARG 3 HE ARG 3 -6.241 0.070 14.203 17 1HH1 ARG 3 2HH1 ARG 3 -8.933 0.562 15.371 18 2HH1 ARG 3 1HH1 ARG 3 -8.690 2.022 16.269 19 1HH2 ARG 3 1HH2 ARG 3 -5.740 2.847 14.644 20 2HH2 ARG 3 2HH2 ARG 3 -6.883 3.316 15.858 21 H TRP 4 H TRP 4 -3.506 1.922 8.613 22 HA TRP 4 HA TRP 4 -4.460 2.131 5.829 23 1HB TRP 4 2HB TRP 4 -4.743 4.306 7.903 24 2HB TRP 4 1HB TRP 4 -4.531 4.724 6.204 25 HD1 TRP 4 HD1 TRP 4 -6.256 2.588 4.783 26 HE1 TRP 4 HE1 TRP 4 -8.821 2.567 5.055 27 HE3 TRP 4 HE3 TRP 4 -6.691 5.188 9.153 28 HZ2 TRP 4 HZ2 TRP 4 -10.794 3.545 6.888 29 HZ3 TRP 4 HZ3 TRP 4 -8.918 5.631 10.140 30 HH2 TRP 4 HH2 TRP 4 -10.976 4.815 9.019 31 H LEU 5 H LEU 5 -2.754 2.644 4.491 32 HA LEU 5 HA LEU 5 -0.111 3.237 5.755 33 1HB LEU 5 2HB LEU 5 0.733 2.430 3.553 34 2HB LEU 5 1HB LEU 5 -0.313 1.246 4.333 35 HG LEU 5 HG LEU 5 -1.744 3.161 2.600 36 1HD1 LEU 5 1HD1 LEU 5 -1.010 2.060 0.508 37 2HD1 LEU 5 2HD1 LEU 5 0.191 1.143 1.418 38 3HD1 LEU 5 3HD1 LEU 5 0.330 2.898 1.295 39 1HD2 LEU 5 1HD2 LEU 5 -3.135 1.418 3.133 40 2HD2 LEU 5 2HD2 LEU 5 -1.797 0.300 3.389 41 3HD2 LEU 5 3HD2 LEU 5 -2.356 0.642 1.753 42 H ARG 6 H ARG 6 -1.246 5.596 5.916 43 HA ARG 6 HA ARG 6 -1.552 7.175 3.520 44 1HB ARG 6 2HB ARG 6 -0.979 7.786 6.430 45 2HB ARG 6 1HB ARG 6 -1.226 9.057 5.236 46 1HG ARG 6 2HG ARG 6 -3.463 8.581 4.983 47 2HG ARG 6 1HG ARG 6 -3.248 6.869 5.356 48 1HD ARG 6 2HD ARG 6 -3.506 7.202 7.614 49 2HD ARG 6 1HD ARG 6 -2.617 8.737 7.583 50 HE ARG 6 HE ARG 6 -5.152 8.910 6.170 51 1HH1 ARG 6 1HH2 ARG 6 -5.918 7.869 8.878 52 2HH1 ARG 6 2HH2 ARG 6 -6.110 9.330 9.788 53 1HH2 ARG 6 2HH1 ARG 6 -4.404 11.301 7.502 54 2HH2 ARG 6 1HH1 ARG 6 -5.255 11.270 9.010 55 H GLY 7 H GLY 7 1.213 5.931 5.069 56 1HA GLY 7 2HA GLY 7 2.983 7.422 3.256 57 2HA GLY 7 1HA GLY 7 3.264 7.695 4.983 58 H ASP 8 H ASP 8 2.038 4.601 3.896 59 HA ASP 8 HA ASP 8 3.019 2.447 4.012 60 1HB ASP 8 2HB ASP 8 4.409 3.947 2.286 61 2HB ASP 8 1HB ASP 8 5.684 3.702 3.480 62 H TRP 9 H TRP 9 2.723 3.655 6.520 63 HA TRP 9 HA TRP 9 5.279 3.534 7.990 64 1HB TRP 9 2HB TRP 9 2.526 4.488 8.348 65 2HB TRP 9 1HB TRP 9 3.243 3.825 9.811 66 HD1 TRP 9 HD1 TRP 9 3.691 6.607 7.257 67 HE1 TRP 9 HE1 TRP 9 5.403 8.314 8.150 68 HE3 TRP 9 HE3 TRP 9 5.376 4.099 11.369 69 HZ2 TRP 9 HZ2 TRP 9 7.256 8.570 10.316 70 HZ3 TRP 9 HZ3 TRP 9 7.111 5.090 12.820 71 HH2 TRP 9 HH2 TRP 9 8.058 7.317 12.299 72 H ARG 10 H ARG 10 5.985 1.384 8.206 73 HA ARG 10 HA ARG 10 4.172 -0.860 8.689 74 1HB ARG 10 2HB ARG 10 6.339 -0.910 7.433 75 2HB ARG 10 1HB ARG 10 7.183 -0.623 8.955 76 1HG ARG 10 2HG ARG 10 5.644 -2.705 9.708 77 2HG ARG 10 1HG ARG 10 5.802 -3.077 7.991 78 1HD ARG 10 2HD ARG 10 8.300 -2.829 8.235 79 2HD ARG 10 1HD ARG 10 8.056 -2.691 9.989 80 HE ARG 10 HE ARG 10 6.779 -5.011 8.669 81 1HH1 ARG 10 2HH1 ARG 10 7.990 -4.157 11.555 82 2HH1 ARG 10 1HH1 ARG 10 9.091 -5.480 11.745 83 1HH2 ARG 10 1HH2 ARG 10 8.800 -6.546 8.463 84 2HH2 ARG 10 2HH2 ARG 10 9.549 -6.829 9.998 85 H GLN 11 H GLN 11 3.323 0.474 10.809 86 HA GLN 11 HA GLN 11 5.091 0.256 13.140 87 1HB GLN 11 2HB GLN 11 2.419 1.312 12.443 88 2HB GLN 11 1HB GLN 11 2.590 0.757 14.110 89 1HG GLN 11 2HG GLN 11 4.712 2.121 14.258 90 2HG GLN 11 1HG GLN 11 4.308 2.806 12.684 91 1HE2 GLN 11 1HE2 GLN 11 3.989 3.377 15.974 92 2HE2 GLN 11 2HE2 GLN 11 2.637 4.402 15.935 93 H CYS 12 H CYS 12 3.424 -2.107 11.476 94 HA CYS 12 HA CYS 12 2.316 -3.552 13.785 95 1HB CYS 12 2HB CYS 12 2.640 -4.012 10.829 96 2HB CYS 12 1HB CYS 12 2.151 -5.341 11.880 97 1HN NH2 13 1HT CYS 12 3.099 -6.075 13.795 98 2HN NH2 13 2HT CYS 12 4.782 -6.282 13.878 Start of MODEL 14 1 1H ACE 1 1HA ACE 1 4.282 -0.301 14.178 2 2H ACE 1 2HA ACE 1 5.375 0.251 12.909 3 3H ACE 1 3HA ACE 1 5.740 -1.221 13.810 4 H CYS 2 H CYS 2 5.637 -1.292 11.031 5 HA CYS 2 HA CYS 2 4.635 -2.472 9.246 6 1HB CYS 2 2HB CYS 2 4.019 -3.833 11.805 7 2HB CYS 2 1HB CYS 2 3.012 -4.319 10.442 8 H ARG 3 H ARG 3 3.401 -0.219 9.119 9 HA ARG 3 HA ARG 3 0.457 -0.693 9.450 10 1HB ARG 3 2HB ARG 3 2.150 1.823 9.335 11 2HB ARG 3 1HB ARG 3 0.388 1.820 9.437 12 1HG ARG 3 2HG ARG 3 0.690 0.315 11.511 13 2HG ARG 3 1HG ARG 3 2.378 0.827 11.478 14 1HD ARG 3 2HD ARG 3 1.810 3.109 11.841 15 2HD ARG 3 1HD ARG 3 0.104 2.827 11.441 16 HE ARG 3 HE ARG 3 -0.183 1.727 13.565 17 1HH1 ARG 3 1HH2 ARG 3 1.546 4.087 14.387 18 2HH1 ARG 3 2HH2 ARG 3 2.736 3.308 15.375 19 1HH2 ARG 3 2HH1 ARG 3 2.000 0.125 14.212 20 2HH2 ARG 3 1HH1 ARG 3 2.994 1.064 15.276 21 H TRP 4 H TRP 4 -0.901 0.282 7.693 22 HA TRP 4 HA TRP 4 0.513 0.346 5.027 23 1HB TRP 4 2HB TRP 4 -0.986 -1.722 5.879 24 2HB TRP 4 1HB TRP 4 -2.294 -0.681 5.318 25 HD1 TRP 4 HD1 TRP 4 -0.812 0.622 2.839 26 HE1 TRP 4 HE1 TRP 4 -0.351 -0.810 0.746 27 HE3 TRP 4 HE3 TRP 4 -1.134 -4.064 4.869 28 HZ2 TRP 4 HZ2 TRP 4 -0.148 -3.566 0.024 29 HZ3 TRP 4 HZ3 TRP 4 -0.807 -6.071 3.449 30 HH2 TRP 4 HH2 TRP 4 -0.317 -5.824 1.034 31 H LEU 5 H LEU 5 0.011 2.729 6.352 32 HA LEU 5 HA LEU 5 -2.564 3.788 5.285 33 1HB LEU 5 2HB LEU 5 -0.583 4.503 7.403 34 2HB LEU 5 1HB LEU 5 -1.593 5.789 6.737 35 HG LEU 5 HG LEU 5 -2.707 3.162 7.745 36 1HD1 LEU 5 1HD1 LEU 5 -3.464 4.560 9.717 37 2HD1 LEU 5 2HD1 LEU 5 -2.350 5.811 9.168 38 3HD1 LEU 5 3HD1 LEU 5 -1.731 4.236 9.661 39 1HD2 LEU 5 1HD2 LEU 5 -4.726 4.899 7.924 40 2HD2 LEU 5 2HD2 LEU 5 -4.368 4.060 6.415 41 3HD2 LEU 5 3HD2 LEU 5 -3.811 5.716 6.655 42 H ARG 6 H ARG 6 -1.889 6.443 4.966 43 HA ARG 6 HA ARG 6 -0.790 6.510 2.309 44 1HB ARG 6 2HB ARG 6 -0.964 8.975 2.667 45 2HB ARG 6 1HB ARG 6 -2.420 8.136 3.203 46 1HG ARG 6 2HG ARG 6 -1.275 8.072 5.531 47 2HG ARG 6 1HG ARG 6 -0.204 9.310 4.881 48 1HD ARG 6 2HD ARG 6 -1.901 10.897 4.741 49 2HD ARG 6 1HD ARG 6 -3.174 9.670 4.575 50 HE ARG 6 HE ARG 6 -3.170 9.390 6.942 51 1HH1 ARG 6 2HH1 ARG 6 -0.321 9.104 7.536 52 2HH1 ARG 6 1HH1 ARG 6 0.068 10.572 8.369 53 1HH2 ARG 6 1HH2 ARG 6 -2.772 12.247 7.299 54 2HH2 ARG 6 2HH2 ARG 6 -1.319 12.350 8.236 55 H GLY 7 H GLY 7 0.586 6.929 5.508 56 1HA GLY 7 2HA GLY 7 3.211 7.749 4.349 57 2HA GLY 7 1HA GLY 7 2.771 7.812 6.059 58 H ASP 8 H ASP 8 2.272 5.051 3.861 59 HA ASP 8 HA ASP 8 3.636 3.297 5.805 60 1HB ASP 8 2HB ASP 8 2.755 1.546 4.308 61 2HB ASP 8 1HB ASP 8 1.503 2.720 4.706 62 H TRP 9 H TRP 9 5.551 5.035 4.755 63 HA TRP 9 HA TRP 9 6.951 3.548 2.584 64 1HB TRP 9 2HB TRP 9 6.474 6.195 3.031 65 2HB TRP 9 1HB TRP 9 8.096 6.021 3.700 66 HD1 TRP 9 HD1 TRP 9 10.026 5.228 2.095 67 HE1 TRP 9 HE1 TRP 9 10.282 5.229 -0.456 68 HE3 TRP 9 HE3 TRP 9 5.147 5.844 0.711 69 HZ2 TRP 9 HZ2 TRP 9 8.657 5.438 -2.780 70 HZ3 TRP 9 HZ3 TRP 9 4.532 5.930 -1.687 71 HH2 TRP 9 HH2 TRP 9 6.282 5.720 -3.438 72 H ARG 10 H ARG 10 6.896 3.405 5.926 73 HA ARG 10 HA ARG 10 9.847 3.082 6.239 74 1HB ARG 10 2HB ARG 10 9.300 3.142 8.621 75 2HB ARG 10 1HB ARG 10 8.518 4.483 7.787 76 1HG ARG 10 2HG ARG 10 6.557 3.774 8.658 77 2HG ARG 10 1HG ARG 10 6.685 2.358 7.614 78 1HD ARG 10 2HD ARG 10 6.405 1.699 9.999 79 2HD ARG 10 1HD ARG 10 7.986 1.184 9.375 80 HE ARG 10 HE ARG 10 7.759 3.823 10.749 81 1HH1 ARG 10 2HH1 ARG 10 8.163 0.656 11.656 82 2HH1 ARG 10 1HH1 ARG 10 9.735 0.853 12.355 83 1HH2 ARG 10 1HH2 ARG 10 10.161 4.077 11.154 84 2HH2 ARG 10 2HH2 ARG 10 10.866 2.788 12.071 85 H GLN 11 H GLN 11 10.794 1.109 6.873 86 HA GLN 11 HA GLN 11 9.271 -1.348 6.306 87 1HB GLN 11 2HB GLN 11 12.104 -0.552 6.901 88 2HB GLN 11 1HB GLN 11 11.644 -2.254 7.013 89 1HG GLN 11 2HG GLN 11 10.476 -1.617 4.657 90 2HG GLN 11 1HG GLN 11 11.843 -0.502 4.625 91 1HE2 GLN 11 1HE2 GLN 11 11.364 -3.935 5.672 92 2HE2 GLN 11 2HE2 GLN 11 12.732 -4.520 4.857 93 H CYS 12 H CYS 12 9.447 -3.210 7.895 94 HA CYS 12 HA CYS 12 8.666 -2.294 10.594 95 1HB CYS 12 2HB CYS 12 7.859 -4.298 8.876 96 2HB CYS 12 1HB CYS 12 8.862 -5.180 10.027 97 1HN NH2 13 1HT CYS 12 11.456 -3.798 9.034 98 2HN NH2 13 2HT CYS 12 12.360 -4.041 10.449 Start of MODEL 15 1 1H ACE 1 1HA ACE 1 -7.870 8.282 -1.225 2 2H ACE 1 2HA ACE 1 -9.283 7.386 -1.784 3 3H ACE 1 3HA ACE 1 -7.843 7.486 -2.798 4 H CYS 2 H CYS 2 -8.735 4.985 -2.328 5 HA CYS 2 HA CYS 2 -8.051 2.871 -1.522 6 1HB CYS 2 2HB CYS 2 -5.860 4.308 -2.114 7 2HB CYS 2 1HB CYS 2 -5.590 4.122 -0.382 8 H ARG 3 H ARG 3 -7.516 1.688 0.568 9 HA ARG 3 HA ARG 3 -8.325 3.308 2.962 10 1HB ARG 3 2HB ARG 3 -9.198 0.659 1.867 11 2HB ARG 3 1HB ARG 3 -9.207 0.887 3.617 12 1HG ARG 3 2HG ARG 3 -11.254 1.807 3.288 13 2HG ARG 3 1HG ARG 3 -10.355 3.226 2.747 14 1HD ARG 3 2HD ARG 3 -11.712 2.887 0.886 15 2HD ARG 3 1HD ARG 3 -10.340 1.851 0.439 16 HE ARG 3 HE ARG 3 -11.601 -0.067 1.420 17 1HH1 ARG 3 2HH1 ARG 3 -13.566 1.843 2.850 18 2HH1 ARG 3 1HH1 ARG 3 -14.994 1.586 1.904 19 1HH2 ARG 3 1HH2 ARG 3 -13.303 0.044 -0.703 20 2HH2 ARG 3 2HH2 ARG 3 -14.844 0.566 -0.110 21 H TRP 4 H TRP 4 -5.794 3.431 2.887 22 HA TRP 4 HA TRP 4 -4.775 1.437 4.826 23 1HB TRP 4 2HB TRP 4 -4.310 1.327 1.987 24 2HB TRP 4 1HB TRP 4 -2.792 1.758 2.771 25 HD1 TRP 4 HD1 TRP 4 -2.980 0.174 5.418 26 HE1 TRP 4 HE1 TRP 4 -2.899 -2.405 5.427 27 HE3 TRP 4 HE3 TRP 4 -4.373 -0.749 0.606 28 HZ2 TRP 4 HZ2 TRP 4 -3.366 -4.579 3.601 29 HZ3 TRP 4 HZ3 TRP 4 -4.550 -3.069 -0.249 30 HH2 TRP 4 HH2 TRP 4 -4.048 -4.985 1.246 31 H LEU 5 H LEU 5 -2.532 2.195 5.609 32 HA LEU 5 HA LEU 5 -2.585 5.094 6.014 33 1HB LEU 5 2HB LEU 5 -0.930 2.741 6.896 34 2HB LEU 5 1HB LEU 5 -0.342 4.376 7.198 35 HG LEU 5 HG LEU 5 -3.133 3.509 7.962 36 1HD1 LEU 5 1HD1 LEU 5 -1.979 3.497 10.328 37 2HD1 LEU 5 2HD1 LEU 5 -0.517 3.162 9.400 38 3HD1 LEU 5 3HD1 LEU 5 -1.891 2.060 9.310 39 1HD2 LEU 5 1HD2 LEU 5 -2.498 5.439 9.675 40 2HD2 LEU 5 2HD2 LEU 5 -3.072 5.827 8.053 41 3HD2 LEU 5 3HD2 LEU 5 -1.346 5.869 8.411 42 H ARG 6 H ARG 6 -1.892 6.363 4.306 43 HA ARG 6 HA ARG 6 -0.035 5.470 2.273 44 1HB ARG 6 2HB ARG 6 -1.254 8.089 3.148 45 2HB ARG 6 1HB ARG 6 -0.109 8.025 1.810 46 1HG ARG 6 2HG ARG 6 -1.731 6.033 1.039 47 2HG ARG 6 1HG ARG 6 -2.890 6.975 1.979 48 1HD ARG 6 2HD ARG 6 -3.113 8.087 -0.045 49 2HD ARG 6 1HD ARG 6 -1.716 8.985 0.585 50 HE ARG 6 HE ARG 6 -0.260 7.385 -0.667 51 1HH1 ARG 6 1HH2 ARG 6 -3.224 6.024 -1.017 52 2HH1 ARG 6 2HH2 ARG 6 -3.247 6.001 -2.748 53 1HH2 ARG 6 2HH1 ARG 6 -0.441 8.017 -3.071 54 2HH2 ARG 6 1HH1 ARG 6 -1.668 7.132 -3.913 55 H GLY 7 H GLY 7 0.534 6.394 5.491 56 1HA GLY 7 2HA GLY 7 2.971 7.918 5.060 57 2HA GLY 7 1HA GLY 7 2.437 7.235 6.598 58 H ASP 8 H ASP 8 2.181 4.534 5.048 59 HA ASP 8 HA ASP 8 4.990 3.713 5.560 60 1HB ASP 8 2HB ASP 8 3.974 1.422 5.302 61 2HB ASP 8 1HB ASP 8 3.194 2.400 6.541 62 H TRP 9 H TRP 9 4.667 1.424 3.603 63 HA TRP 9 HA TRP 9 5.795 2.791 1.267 64 1HB TRP 9 2HB TRP 9 5.821 0.228 2.494 65 2HB TRP 9 1HB TRP 9 5.238 0.013 0.847 66 HD1 TRP 9 HD1 TRP 9 6.910 0.506 -1.128 67 HE1 TRP 9 HE1 TRP 9 9.425 1.013 -1.243 68 HE3 TRP 9 HE3 TRP 9 7.830 1.506 3.790 69 HZ2 TRP 9 HZ2 TRP 9 11.552 1.765 0.513 70 HZ3 TRP 9 HZ3 TRP 9 10.118 2.118 4.542 71 HH2 TRP 9 HH2 TRP 9 11.972 2.252 2.904 72 H ARG 10 H ARG 10 4.865 2.228 -0.976 73 HA ARG 10 HA ARG 10 2.080 2.995 -1.114 74 1HB ARG 10 2HB ARG 10 4.150 3.272 -2.723 75 2HB ARG 10 1HB ARG 10 3.595 1.729 -3.374 76 1HG ARG 10 2HG ARG 10 1.368 2.673 -3.777 77 2HG ARG 10 1HG ARG 10 1.880 4.212 -3.085 78 1HD ARG 10 2HD ARG 10 3.576 4.468 -4.858 79 2HD ARG 10 1HD ARG 10 3.086 2.909 -5.552 80 HE ARG 10 HE ARG 10 1.049 5.057 -5.185 81 1HH1 ARG 10 1HH2 ARG 10 0.358 2.467 -6.501 82 2HH1 ARG 10 2HH2 ARG 10 0.484 2.864 -8.182 83 1HH2 ARG 10 2HH1 ARG 10 2.317 5.758 -7.623 84 2HH2 ARG 10 1HH1 ARG 10 1.598 4.733 -8.820 85 H GLN 11 H GLN 11 1.230 1.118 0.263 86 HA GLN 11 HA GLN 11 1.228 -1.545 -0.941 87 1HB GLN 11 2HB GLN 11 0.248 -0.169 1.496 88 2HB GLN 11 1HB GLN 11 -0.661 -1.601 1.011 89 1HG GLN 11 2HG GLN 11 1.422 -2.917 0.948 90 2HG GLN 11 1HG GLN 11 2.346 -1.489 1.413 91 1HE2 GLN 11 1HE2 GLN 11 2.324 -3.859 3.044 92 2HE2 GLN 11 2HE2 GLN 11 1.530 -3.493 4.499 93 H CYS 12 H CYS 12 -0.388 1.198 -1.885 94 HA CYS 12 HA CYS 12 -3.005 -0.104 -2.368 95 1HB CYS 12 2HB CYS 12 -2.631 2.310 -1.612 96 2HB CYS 12 1HB CYS 12 -2.069 2.631 -3.254 97 1HN NH2 13 1HT CYS 12 -0.322 -0.806 -3.872 98 2HN NH2 13 2HT CYS 12 -0.759 -0.706 -5.508
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