NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
5944 | 1i8e | 5021 | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 1 1HA ACE 1 -12.467 8.746 0.139 2 2H ACE 1 2HA ACE 1 -12.382 7.025 0.511 3 3H ACE 1 3HA ACE 1 -12.603 7.557 -1.155 4 H CYS 2 H CYS 2 -10.327 8.518 1.434 5 HA CYS 2 HA CYS 2 -8.101 8.484 -0.525 6 1HB CYS 2 2HB CYS 2 -8.400 9.346 2.368 7 2HB CYS 2 1HB CYS 2 -6.913 9.530 1.436 8 H TYR 3 H TYR 3 -7.527 6.289 -0.836 9 HA TYR 3 HA TYR 3 -6.385 4.924 1.546 10 1HB TYR 3 2HB TYR 3 -8.896 4.373 0.741 11 2HB TYR 3 1HB TYR 3 -8.009 3.282 -0.323 12 HD1 TYR 3 HD1 TYR 3 -9.373 3.706 2.932 13 HD2 TYR 3 HD2 TYR 3 -6.148 1.821 0.811 14 HE1 TYR 3 HE1 TYR 3 -9.061 2.122 4.815 15 HE2 TYR 3 HE2 TYR 3 -5.836 0.237 2.694 16 HH TYR 3 HH TYR 3 -6.652 0.600 5.554 17 H CYS 4 H CYS 4 -4.607 3.633 1.076 18 HA CYS 4 HA CYS 4 -3.813 3.476 -1.798 19 1HB CYS 4 2HB CYS 4 -2.528 4.567 0.533 20 2HB CYS 4 1HB CYS 4 -1.566 3.211 -0.046 21 H SER 5 H SER 5 -5.035 1.413 -1.800 22 HA SER 5 HA SER 5 -4.105 -0.810 -0.151 23 1HB SER 5 2HB SER 5 -5.766 -0.876 -2.669 24 2HB SER 5 1HB SER 5 -5.790 -2.026 -1.336 25 HG SER 5 HG SER 5 -7.219 -0.787 -0.444 26 H LEU 6 H LEU 6 -3.783 -2.941 -1.751 27 HA LEU 6 HA LEU 6 -1.342 -2.267 -3.342 28 1HB LEU 6 2HB LEU 6 -2.284 -4.533 -1.637 29 2HB LEU 6 1HB LEU 6 -1.170 -4.907 -2.952 30 HG LEU 6 HG LEU 6 -0.603 -2.638 -1.052 31 1HD1 LEU 6 1HD1 LEU 6 0.112 -5.566 -0.699 32 2HD1 LEU 6 2HD1 LEU 6 -0.937 -4.614 0.353 33 3HD1 LEU 6 3HD1 LEU 6 0.785 -4.243 0.255 34 1HD2 LEU 6 1HD2 LEU 6 0.719 -2.776 -3.114 35 2HD2 LEU 6 2HD2 LEU 6 1.113 -4.461 -2.770 36 3HD2 LEU 6 3HD2 LEU 6 1.731 -3.179 -1.729 37 H ARG 7 H ARG 7 -4.370 -2.403 -4.195 38 HA ARG 7 HA ARG 7 -3.987 -4.333 -6.459 39 1HB ARG 7 2HB ARG 7 -6.538 -3.267 -5.202 40 2HB ARG 7 1HB ARG 7 -6.441 -4.475 -6.469 41 1HG ARG 7 2HG ARG 7 -6.695 -5.810 -4.567 42 2HG ARG 7 1HG ARG 7 -4.952 -5.804 -4.792 43 1HD ARG 7 2HD ARG 7 -5.860 -5.406 -2.387 44 2HD ARG 7 1HD ARG 7 -4.617 -4.292 -2.963 45 1HH1 ARG 7 2HH1 ARG 7 -6.845 -4.509 -0.724 46 2HH1 ARG 7 1HH1 ARG 7 -8.568 -4.348 -0.649 47 1HH2 ARG 7 1HH2 ARG 7 -8.831 -2.869 -3.774 48 2HH2 ARG 7 2HH2 ARG 7 -9.692 -3.419 -2.377 49 H GLY 8 H GLY 8 -5.991 -1.447 -5.754 50 1HA GLY 8 2HA GLY 8 -4.793 0.006 -8.004 51 2HA GLY 8 1HA GLY 8 -6.474 -0.464 -8.246 52 H ASP 9 H ASP 9 -5.557 0.257 -4.947 53 HA ASP 9 HA ASP 9 -7.069 2.839 -5.199 54 1HB ASP 9 2HB ASP 9 -6.600 0.906 -2.912 55 2HB ASP 9 1HB ASP 9 -7.460 2.435 -2.739 56 H CYS 10 H CYS 10 -6.082 4.736 -4.535 57 HA CYS 10 HA CYS 10 -4.004 5.107 -2.676 58 1HB CYS 10 2HB CYS 10 -3.133 3.998 -5.249 59 2HB CYS 10 1HB CYS 10 -2.337 5.528 -4.906 60 H TYR 11 H TYR 11 -6.257 6.447 -3.366 61 HA TYR 11 HA TYR 11 -5.284 9.142 -3.869 62 1HB TYR 11 2HB TYR 11 -6.564 9.422 -6.006 63 2HB TYR 11 1HB TYR 11 -5.248 8.262 -6.161 64 HD1 TYR 11 HD1 TYR 11 -8.924 8.533 -5.549 65 HD2 TYR 11 HD2 TYR 11 -5.670 6.023 -6.800 66 HE1 TYR 11 HE1 TYR 11 -10.540 6.788 -6.254 67 HE2 TYR 11 HE2 TYR 11 -7.287 4.279 -7.506 68 HH TYR 11 HH TYR 11 -9.698 3.638 -6.856 69 H CYS 12 H CYS 12 -7.575 10.462 -4.451 70 HA CYS 12 HA CYS 12 -9.575 9.382 -2.498 71 1HB CYS 12 2HB CYS 12 -8.710 12.261 -2.976 72 2HB CYS 12 1HB CYS 12 -9.905 11.738 -1.792 73 1HN NH2 13 1HT CYS 12 -11.803 10.672 -2.891 74 2HN NH2 13 2HT CYS 12 -12.256 10.853 -4.516 Start of MODEL 2 1 1H ACE 1 1HA ACE 1 -11.904 4.037 0.704 2 2H ACE 1 2HA ACE 1 -10.560 2.989 0.251 3 3H ACE 1 3HA ACE 1 -11.889 3.255 -0.877 4 H CYS 2 H CYS 2 -9.764 5.389 1.066 5 HA CYS 2 HA CYS 2 -9.141 6.890 -1.456 6 1HB CYS 2 2HB CYS 2 -9.700 7.927 1.345 7 2HB CYS 2 1HB CYS 2 -9.233 8.932 -0.022 8 H TYR 3 H TYR 3 -7.503 4.853 -0.592 9 HA TYR 3 HA TYR 3 -5.050 6.321 0.224 10 1HB TYR 3 2HB TYR 3 -6.507 4.170 1.698 11 2HB TYR 3 1HB TYR 3 -4.744 4.110 1.715 12 HD1 TYR 3 HD1 TYR 3 -3.431 6.052 2.586 13 HD2 TYR 3 HD2 TYR 3 -7.711 5.864 2.900 14 HE1 TYR 3 HE1 TYR 3 -3.383 7.842 4.300 15 HE2 TYR 3 HE2 TYR 3 -7.663 7.655 4.615 16 HH TYR 3 HH TYR 3 -4.975 8.543 6.268 17 H CYS 4 H CYS 4 -3.131 4.596 0.092 18 HA CYS 4 HA CYS 4 -3.383 3.356 -2.567 19 1HB CYS 4 2HB CYS 4 -1.388 4.700 -1.139 20 2HB CYS 4 1HB CYS 4 -0.837 3.026 -1.177 21 H SER 5 H SER 5 -4.853 1.693 -1.898 22 HA SER 5 HA SER 5 -4.079 -0.317 0.056 23 1HB SER 5 2HB SER 5 -6.271 0.228 -1.869 24 2HB SER 5 1HB SER 5 -6.083 -1.439 -1.334 25 HG SER 5 HG SER 5 -7.009 0.744 0.009 26 H LEU 6 H LEU 6 -4.579 -2.726 -1.087 27 HA LEU 6 HA LEU 6 -2.210 -3.105 -2.815 28 1HB LEU 6 2HB LEU 6 -4.056 -4.888 -1.225 29 2HB LEU 6 1HB LEU 6 -2.794 -5.543 -2.270 30 HG LEU 6 HG LEU 6 -2.280 -3.517 -0.077 31 1HD1 LEU 6 1HD1 LEU 6 -3.044 -5.596 0.937 32 2HD1 LEU 6 2HD1 LEU 6 -1.298 -5.464 1.148 33 3HD1 LEU 6 3HD1 LEU 6 -1.958 -6.532 -0.091 34 1HD2 LEU 6 1HD2 LEU 6 -0.567 -5.126 -1.971 35 2HD2 LEU 6 2HD2 LEU 6 0.086 -4.516 -0.451 36 3HD2 LEU 6 3HD2 LEU 6 -0.529 -3.391 -1.662 37 H ARG 7 H ARG 7 -5.283 -2.310 -3.563 38 HA ARG 7 HA ARG 7 -5.672 -4.344 -5.707 39 1HB ARG 7 2HB ARG 7 -7.408 -1.955 -5.023 40 2HB ARG 7 1HB ARG 7 -7.879 -3.407 -5.891 41 1HG ARG 7 2HG ARG 7 -8.202 -4.615 -3.981 42 2HG ARG 7 1HG ARG 7 -6.847 -3.871 -3.142 43 1HD ARG 7 2HD ARG 7 -9.573 -2.610 -3.602 44 2HD ARG 7 1HD ARG 7 -8.916 -3.166 -2.053 45 1HH1 ARG 7 1HH2 ARG 7 -8.463 -0.987 -0.482 46 2HH1 ARG 7 2HH2 ARG 7 -9.287 0.510 -0.763 47 1HH2 ARG 7 2HH1 ARG 7 -8.867 0.400 -4.204 48 2HH2 ARG 7 1HH1 ARG 7 -9.517 1.296 -2.870 49 H GLY 8 H GLY 8 -4.703 -1.029 -5.173 50 1HA GLY 8 2HA GLY 8 -3.195 -0.221 -7.083 51 2HA GLY 8 1HA GLY 8 -4.578 -0.574 -8.117 52 H ASP 9 H ASP 9 -5.080 0.795 -4.885 53 HA ASP 9 HA ASP 9 -6.133 3.262 -6.211 54 1HB ASP 9 2HB ASP 9 -7.281 1.595 -4.455 55 2HB ASP 9 1HB ASP 9 -6.451 2.639 -3.301 56 H CYS 10 H CYS 10 -5.926 5.116 -4.246 57 HA CYS 10 HA CYS 10 -3.563 5.307 -2.720 58 1HB CYS 10 2HB CYS 10 -2.898 5.288 -5.403 59 2HB CYS 10 1HB CYS 10 -2.976 7.007 -5.044 60 H TYR 11 H TYR 11 -5.916 7.005 -4.656 61 HA TYR 11 HA TYR 11 -5.876 9.200 -2.618 62 1HB TYR 11 2HB TYR 11 -6.437 10.720 -4.513 63 2HB TYR 11 1HB TYR 11 -4.893 9.904 -4.757 64 HD1 TYR 11 HD1 TYR 11 -4.641 8.151 -6.439 65 HD2 TYR 11 HD2 TYR 11 -8.413 10.113 -5.831 66 HE1 TYR 11 HE1 TYR 11 -5.474 7.209 -8.575 67 HE2 TYR 11 HE2 TYR 11 -9.247 9.170 -7.968 68 HH TYR 11 HH TYR 11 -7.926 8.319 -10.238 69 H CYS 12 H CYS 12 -8.033 10.502 -2.814 70 HA CYS 12 HA CYS 12 -10.250 8.561 -2.547 71 1HB CYS 12 2HB CYS 12 -9.460 10.584 -1.011 72 2HB CYS 12 1HB CYS 12 -10.444 11.527 -2.121 73 1HN NH2 13 1HT CYS 12 -10.141 8.326 -5.100 74 2HN NH2 13 2HT CYS 12 -11.070 9.429 -5.995 Start of MODEL 3 1 1H ACE 1 1HA ACE 1 -9.605 8.726 4.661 2 2H ACE 1 2HA ACE 1 -10.645 9.873 3.817 3 3H ACE 1 3HA ACE 1 -9.133 10.420 4.541 4 H CYS 2 H CYS 2 -7.787 7.891 3.582 5 HA CYS 2 HA CYS 2 -7.408 8.743 0.732 6 1HB CYS 2 2HB CYS 2 -5.669 8.060 3.001 7 2HB CYS 2 1HB CYS 2 -5.227 7.198 1.529 8 H TYR 3 H TYR 3 -7.081 7.016 -0.850 9 HA TYR 3 HA TYR 3 -8.185 4.372 0.039 10 1HB TYR 3 2HB TYR 3 -8.971 6.300 -1.996 11 2HB TYR 3 1HB TYR 3 -8.628 4.735 -2.731 12 HD1 TYR 3 HD1 TYR 3 -10.313 6.071 0.355 13 HD2 TYR 3 HD2 TYR 3 -10.397 3.243 -2.876 14 HE1 TYR 3 HE1 TYR 3 -12.490 5.207 1.169 15 HE2 TYR 3 HE2 TYR 3 -12.573 2.378 -2.062 16 HH TYR 3 HH TYR 3 -13.724 2.413 0.493 17 H CYS 4 H CYS 4 -5.451 4.736 0.197 18 HA CYS 4 HA CYS 4 -4.248 3.705 -2.304 19 1HB CYS 4 2HB CYS 4 -3.368 4.993 0.217 20 2HB CYS 4 1HB CYS 4 -2.240 3.819 -0.457 21 H SER 5 H SER 5 -4.974 1.568 -2.458 22 HA SER 5 HA SER 5 -4.498 -0.241 -0.134 23 1HB SER 5 2HB SER 5 -6.022 -0.681 -2.705 24 2HB SER 5 1HB SER 5 -6.104 -1.666 -1.248 25 HG SER 5 HG SER 5 -7.512 -0.309 -0.500 26 H LEU 6 H LEU 6 -4.335 -2.633 -1.537 27 HA LEU 6 HA LEU 6 -1.587 -2.439 -2.668 28 1HB LEU 6 2HB LEU 6 -3.272 -4.719 -1.596 29 2HB LEU 6 1HB LEU 6 -1.613 -4.896 -2.167 30 HG LEU 6 HG LEU 6 -2.093 -2.741 -0.176 31 1HD1 LEU 6 1HD1 LEU 6 -1.858 -4.502 1.665 32 2HD1 LEU 6 2HD1 LEU 6 -2.314 -5.692 0.446 33 3HD1 LEU 6 3HD1 LEU 6 -3.437 -4.405 0.884 34 1HD2 LEU 6 1HD2 LEU 6 0.133 -3.439 -1.221 35 2HD2 LEU 6 2HD2 LEU 6 0.007 -4.921 -0.273 36 3HD2 LEU 6 3HD2 LEU 6 0.108 -3.359 0.541 37 H ARG 7 H ARG 7 -4.869 -3.319 -3.600 38 HA ARG 7 HA ARG 7 -4.121 -4.845 -5.950 39 1HB ARG 7 2HB ARG 7 -6.468 -4.916 -6.340 40 2HB ARG 7 1HB ARG 7 -6.304 -4.862 -4.590 41 1HG ARG 7 2HG ARG 7 -6.412 -2.190 -5.195 42 2HG ARG 7 1HG ARG 7 -7.462 -2.867 -6.438 43 1HD ARG 7 2HD ARG 7 -8.968 -2.539 -4.659 44 2HD ARG 7 1HD ARG 7 -8.483 -4.228 -4.406 45 1HH1 ARG 7 2HH1 ARG 7 -9.760 -1.874 -2.722 46 2HH1 ARG 7 1HH1 ARG 7 -9.915 -2.450 -1.096 47 1HH2 ARG 7 1HH2 ARG 7 -6.822 -4.016 -1.075 48 2HH2 ARG 7 2HH2 ARG 7 -8.252 -3.664 -0.164 49 H GLY 8 H GLY 8 -4.159 -1.460 -5.278 50 1HA GLY 8 2HA GLY 8 -2.888 -0.284 -7.208 51 2HA GLY 8 1HA GLY 8 -4.240 -0.832 -8.191 52 H ASP 9 H ASP 9 -5.439 -0.037 -5.106 53 HA ASP 9 HA ASP 9 -6.727 2.372 -6.160 54 1HB ASP 9 2HB ASP 9 -6.644 1.049 -3.428 55 2HB ASP 9 1HB ASP 9 -7.718 2.380 -3.853 56 H CYS 10 H CYS 10 -6.470 4.520 -5.196 57 HA CYS 10 HA CYS 10 -4.713 5.360 -3.206 58 1HB CYS 10 2HB CYS 10 -3.351 4.488 -5.657 59 2HB CYS 10 1HB CYS 10 -2.961 6.155 -5.257 60 H TYR 11 H TYR 11 -7.168 6.110 -4.469 61 HA TYR 11 HA TYR 11 -6.504 8.834 -5.511 62 1HB TYR 11 2HB TYR 11 -8.904 8.673 -6.433 63 2HB TYR 11 1HB TYR 11 -7.714 7.624 -7.192 64 HD1 TYR 11 HD1 TYR 11 -7.697 5.193 -6.731 65 HD2 TYR 11 HD2 TYR 11 -10.718 7.769 -5.089 66 HE1 TYR 11 HE1 TYR 11 -9.095 3.216 -6.199 67 HE2 TYR 11 HE2 TYR 11 -12.111 5.790 -4.552 68 HH TYR 11 HH TYR 11 -10.892 2.584 -4.711 69 H CYS 12 H CYS 12 -6.195 9.260 -3.175 70 HA CYS 12 HA CYS 12 -8.049 8.989 -1.132 71 1HB CYS 12 2HB CYS 12 -6.216 11.332 -1.754 72 2HB CYS 12 1HB CYS 12 -6.923 11.007 -0.172 73 1HN NH2 13 1HT CYS 12 -9.790 10.399 -0.309 74 2HN NH2 13 2HT CYS 12 -10.583 11.510 -1.316 Start of MODEL 4 1 1H ACE 1 1HA ACE 1 -12.677 7.756 2.494 2 2H ACE 1 2HA ACE 1 -13.405 8.597 1.125 3 3H ACE 1 3HA ACE 1 -12.434 9.491 2.295 4 H CYS 2 H CYS 2 -10.106 8.490 2.524 5 HA CYS 2 HA CYS 2 -8.955 8.406 -0.202 6 1HB CYS 2 2HB CYS 2 -7.641 8.403 2.538 7 2HB CYS 2 1HB CYS 2 -6.851 8.758 1.007 8 H TYR 3 H TYR 3 -7.644 6.630 -0.944 9 HA TYR 3 HA TYR 3 -7.592 4.178 0.739 10 1HB TYR 3 2HB TYR 3 -8.798 4.442 -2.021 11 2HB TYR 3 1HB TYR 3 -8.561 2.911 -1.180 12 HD1 TYR 3 HD1 TYR 3 -9.749 2.484 0.994 13 HD2 TYR 3 HD2 TYR 3 -10.621 5.889 -1.476 14 HE1 TYR 3 HE1 TYR 3 -11.893 2.809 2.199 15 HE2 TYR 3 HE2 TYR 3 -12.764 6.214 -0.271 16 HH TYR 3 HH TYR 3 -13.462 5.086 2.574 17 H CYS 4 H CYS 4 -5.512 3.500 0.734 18 HA CYS 4 HA CYS 4 -4.038 3.594 -1.853 19 1HB CYS 4 2HB CYS 4 -3.522 5.128 0.408 20 2HB CYS 4 1HB CYS 4 -2.392 3.793 0.575 21 H SER 5 H SER 5 -4.485 1.401 -2.233 22 HA SER 5 HA SER 5 -3.094 -0.498 -0.405 23 1HB SER 5 2HB SER 5 -5.800 -0.302 -0.795 24 2HB SER 5 1HB SER 5 -5.356 -1.534 -1.973 25 HG SER 5 HG SER 5 -5.793 -2.438 0.078 26 H LEU 6 H LEU 6 -1.910 -2.151 -1.404 27 HA LEU 6 HA LEU 6 -1.066 -1.635 -4.131 28 1HB LEU 6 2HB LEU 6 0.437 -3.564 -3.685 29 2HB LEU 6 1HB LEU 6 0.482 -2.386 -2.374 30 HG LEU 6 HG LEU 6 -1.652 -4.294 -1.939 31 1HD1 LEU 6 1HD1 LEU 6 1.097 -5.373 -2.542 32 2HD1 LEU 6 2HD1 LEU 6 -0.468 -5.985 -3.077 33 3HD1 LEU 6 3HD1 LEU 6 0.034 -6.196 -1.400 34 1HD2 LEU 6 1HD2 LEU 6 -0.341 -2.749 -0.321 35 2HD2 LEU 6 2HD2 LEU 6 0.886 -4.016 -0.329 36 3HD2 LEU 6 3HD2 LEU 6 -0.744 -4.370 0.244 37 H ARG 7 H ARG 7 -3.460 -1.928 -4.729 38 HA ARG 7 HA ARG 7 -3.707 -4.545 -6.039 39 1HB ARG 7 2HB ARG 7 -4.775 -5.272 -4.139 40 2HB ARG 7 1HB ARG 7 -5.168 -3.651 -3.608 41 1HG ARG 7 2HG ARG 7 -6.773 -4.158 -5.919 42 2HG ARG 7 1HG ARG 7 -6.847 -5.599 -4.918 43 1HD ARG 7 2HD ARG 7 -8.613 -3.966 -4.287 44 2HD ARG 7 1HD ARG 7 -7.463 -4.210 -2.959 45 1HH1 ARG 7 1HH2 ARG 7 -8.438 -1.294 -2.169 46 2HH1 ARG 7 2HH2 ARG 7 -9.430 -0.292 -3.174 47 1HH2 ARG 7 2HH1 ARG 7 -8.085 -1.478 -6.140 48 2HH2 ARG 7 1HH1 ARG 7 -9.228 -0.395 -5.421 49 H GLY 8 H GLY 8 -5.161 -1.334 -5.359 50 1HA GLY 8 2HA GLY 8 -5.280 -0.572 -8.072 51 2HA GLY 8 1HA GLY 8 -6.839 -1.279 -7.677 52 H ASP 9 H ASP 9 -5.045 0.560 -5.188 53 HA ASP 9 HA ASP 9 -6.651 2.979 -5.806 54 1HB ASP 9 2HB ASP 9 -7.709 2.933 -3.565 55 2HB ASP 9 1HB ASP 9 -8.154 1.523 -4.523 56 H CYS 10 H CYS 10 -5.810 4.861 -4.867 57 HA CYS 10 HA CYS 10 -4.047 5.167 -2.724 58 1HB CYS 10 2HB CYS 10 -2.802 3.946 -5.064 59 2HB CYS 10 1HB CYS 10 -2.031 5.482 -4.683 60 H TYR 11 H TYR 11 -6.059 6.608 -3.612 61 HA TYR 11 HA TYR 11 -4.893 9.234 -4.024 62 1HB TYR 11 2HB TYR 11 -5.896 9.619 -6.264 63 2HB TYR 11 1HB TYR 11 -4.715 8.314 -6.312 64 HD1 TYR 11 HD1 TYR 11 -5.421 5.977 -6.568 65 HD2 TYR 11 HD2 TYR 11 -8.284 9.178 -6.510 66 HE1 TYR 11 HE1 TYR 11 -7.150 4.447 -7.471 67 HE2 TYR 11 HE2 TYR 11 -10.014 7.647 -7.410 68 HH TYR 11 HH TYR 11 -9.242 4.531 -8.656 69 H CYS 12 H CYS 12 -6.260 10.563 -2.925 70 HA CYS 12 HA CYS 12 -8.911 9.546 -2.178 71 1HB CYS 12 2HB CYS 12 -7.027 10.844 -0.825 72 2HB CYS 12 1HB CYS 12 -7.843 12.266 -1.474 73 1HN NH2 13 1HT CYS 12 -7.626 12.458 -3.893 74 2HN NH2 13 2HT CYS 12 -9.086 12.844 -4.666 Start of MODEL 5 1 1H ACE 1 1HA ACE 1 -11.695 4.793 0.061 2 2H ACE 1 2HA ACE 1 -10.780 3.712 -0.988 3 3H ACE 1 3HA ACE 1 -11.867 4.911 -1.691 4 H CYS 2 H CYS 2 -10.499 6.434 0.869 5 HA CYS 2 HA CYS 2 -8.583 7.884 -0.855 6 1HB CYS 2 2HB CYS 2 -9.861 8.246 1.850 7 2HB CYS 2 1HB CYS 2 -8.499 9.257 1.369 8 H TYR 3 H TYR 3 -7.604 5.347 -0.454 9 HA TYR 3 HA TYR 3 -5.251 5.863 1.284 10 1HB TYR 3 2HB TYR 3 -7.133 4.675 2.529 11 2HB TYR 3 1HB TYR 3 -6.864 3.312 1.442 12 HD1 TYR 3 HD1 TYR 3 -4.872 5.666 3.589 13 HD2 TYR 3 HD2 TYR 3 -5.386 1.655 2.140 14 HE1 TYR 3 HE1 TYR 3 -2.977 4.913 5.001 15 HE2 TYR 3 HE2 TYR 3 -3.492 0.902 3.553 16 HH TYR 3 HH TYR 3 -2.420 2.046 5.951 17 H CYS 4 H CYS 4 -3.494 4.299 0.900 18 HA CYS 4 HA CYS 4 -3.361 3.550 -1.948 19 1HB CYS 4 2HB CYS 4 -1.516 4.076 0.315 20 2HB CYS 4 1HB CYS 4 -0.953 2.908 -0.881 21 H SER 5 H SER 5 -4.899 1.797 -1.806 22 HA SER 5 HA SER 5 -4.410 -0.508 -0.100 23 1HB SER 5 2HB SER 5 -6.112 -0.180 -2.581 24 2HB SER 5 1HB SER 5 -6.285 -1.439 -1.362 25 HG SER 5 HG SER 5 -6.655 0.283 0.160 26 H LEU 6 H LEU 6 -4.549 -2.730 -1.555 27 HA LEU 6 HA LEU 6 -2.007 -2.724 -3.090 28 1HB LEU 6 2HB LEU 6 -3.669 -4.699 -1.568 29 2HB LEU 6 1HB LEU 6 -2.531 -5.298 -2.776 30 HG LEU 6 HG LEU 6 -1.617 -3.267 -0.759 31 1HD1 LEU 6 1HD1 LEU 6 -2.681 -5.018 0.582 32 2HD1 LEU 6 2HD1 LEU 6 -0.927 -5.154 0.714 33 3HD1 LEU 6 3HD1 LEU 6 -1.821 -6.263 -0.325 34 1HD2 LEU 6 1HD2 LEU 6 -0.139 -3.844 -2.628 35 2HD2 LEU 6 2HD2 LEU 6 -0.298 -5.559 -2.250 36 3HD2 LEU 6 3HD2 LEU 6 0.529 -4.481 -1.125 37 H ARG 7 H ARG 7 -5.388 -2.822 -3.687 38 HA ARG 7 HA ARG 7 -5.367 -4.524 -6.047 39 1HB ARG 7 2HB ARG 7 -7.295 -2.275 -5.386 40 2HB ARG 7 1HB ARG 7 -7.621 -3.712 -6.340 41 1HG ARG 7 2HG ARG 7 -7.998 -5.011 -4.507 42 2HG ARG 7 1HG ARG 7 -6.723 -4.253 -3.563 43 1HD ARG 7 2HD ARG 7 -9.483 -3.097 -4.103 44 2HD ARG 7 1HD ARG 7 -8.872 -3.692 -2.549 45 1HH1 ARG 7 1HH2 ARG 7 -8.584 -1.590 -0.849 46 2HH1 ARG 7 2HH2 ARG 7 -9.479 -0.125 -1.080 47 1HH2 ARG 7 2HH1 ARG 7 -8.937 -0.022 -4.504 48 2HH2 ARG 7 1HH1 ARG 7 -9.679 0.762 -3.150 49 H GLY 8 H GLY 8 -5.796 -1.011 -5.667 50 1HA GLY 8 2HA GLY 8 -3.805 -0.159 -7.465 51 2HA GLY 8 1HA GLY 8 -5.275 -0.382 -8.413 52 H ASP 9 H ASP 9 -5.232 0.685 -5.009 53 HA ASP 9 HA ASP 9 -6.388 3.294 -5.953 54 1HB ASP 9 2HB ASP 9 -7.738 1.574 -4.593 55 2HB ASP 9 1HB ASP 9 -6.688 1.992 -3.239 56 H CYS 10 H CYS 10 -5.705 5.210 -4.823 57 HA CYS 10 HA CYS 10 -3.739 5.232 -2.698 58 1HB CYS 10 2HB CYS 10 -2.865 4.972 -5.491 59 2HB CYS 10 1HB CYS 10 -2.141 6.358 -4.683 60 H TYR 11 H TYR 11 -6.233 6.573 -3.640 61 HA TYR 11 HA TYR 11 -5.587 9.282 -2.882 62 1HB TYR 11 2HB TYR 11 -6.138 10.299 -5.097 63 2HB TYR 11 1HB TYR 11 -4.696 9.290 -5.176 64 HD1 TYR 11 HD1 TYR 11 -4.701 7.166 -6.364 65 HD2 TYR 11 HD2 TYR 11 -8.264 9.548 -6.084 66 HE1 TYR 11 HE1 TYR 11 -5.763 5.784 -8.129 67 HE2 TYR 11 HE2 TYR 11 -9.327 8.166 -7.849 68 HH TYR 11 HH TYR 11 -8.017 6.525 -9.933 69 H CYS 12 H CYS 12 -7.757 10.621 -3.900 70 HA CYS 12 HA CYS 12 -10.042 9.017 -2.830 71 1HB CYS 12 2HB CYS 12 -9.506 11.996 -3.076 72 2HB CYS 12 1HB CYS 12 -11.015 11.319 -2.463 73 1HN NH2 13 1HT CYS 12 -9.552 11.658 -5.263 74 2HN NH2 13 2HT CYS 12 -10.653 11.029 -6.391 Start of MODEL 6 1 1H ACE 1 1HA ACE 1 -7.941 10.602 3.982 2 2H ACE 1 2HA ACE 1 -7.538 9.065 4.747 3 3H ACE 1 3HA ACE 1 -9.191 9.678 4.816 4 H CYS 2 H CYS 2 -6.896 9.405 2.090 5 HA CYS 2 HA CYS 2 -8.987 8.405 0.315 6 1HB CYS 2 2HB CYS 2 -5.975 8.602 -0.013 7 2HB CYS 2 1HB CYS 2 -7.141 8.406 -1.315 8 H TYR 3 H TYR 3 -7.755 6.450 -1.160 9 HA TYR 3 HA TYR 3 -7.389 4.225 0.814 10 1HB TYR 3 2HB TYR 3 -8.789 4.318 -1.869 11 2HB TYR 3 1HB TYR 3 -8.576 2.854 -0.909 12 HD1 TYR 3 HD1 TYR 3 -10.678 5.658 -1.520 13 HD2 TYR 3 HD2 TYR 3 -9.398 2.972 1.578 14 HE1 TYR 3 HE1 TYR 3 -12.688 6.238 -0.187 15 HE2 TYR 3 HE2 TYR 3 -11.408 3.550 2.910 16 HH TYR 3 HH TYR 3 -13.778 4.443 2.368 17 H CYS 4 H CYS 4 -5.149 3.973 0.741 18 HA CYS 4 HA CYS 4 -3.943 3.522 -1.952 19 1HB CYS 4 2HB CYS 4 -3.125 5.390 -0.375 20 2HB CYS 4 1HB CYS 4 -2.460 4.084 0.610 21 H SER 5 H SER 5 -4.478 1.306 -2.129 22 HA SER 5 HA SER 5 -3.149 -0.462 -0.130 23 1HB SER 5 2HB SER 5 -5.903 -0.282 -1.090 24 2HB SER 5 1HB SER 5 -5.252 -1.917 -1.145 25 HG SER 5 HG SER 5 -6.217 -0.794 0.929 26 H LEU 6 H LEU 6 -3.539 -2.886 -1.328 27 HA LEU 6 HA LEU 6 -1.569 -2.778 -3.493 28 1HB LEU 6 2HB LEU 6 -2.995 -5.035 -2.062 29 2HB LEU 6 1HB LEU 6 -1.647 -5.249 -3.178 30 HG LEU 6 HG LEU 6 -1.245 -3.293 -0.973 31 1HD1 LEU 6 1HD1 LEU 6 -1.736 -6.218 -0.579 32 2HD1 LEU 6 2HD1 LEU 6 -2.103 -4.866 0.493 33 3HD1 LEU 6 3HD1 LEU 6 -0.447 -5.460 0.356 34 1HD2 LEU 6 1HD2 LEU 6 0.404 -4.058 -2.826 35 2HD2 LEU 6 2HD2 LEU 6 0.553 -5.540 -1.881 36 3HD2 LEU 6 3HD2 LEU 6 1.004 -3.991 -1.169 37 H ARG 7 H ARG 7 -5.015 -2.835 -3.428 38 HA ARG 7 HA ARG 7 -5.417 -4.497 -5.775 39 1HB ARG 7 2HB ARG 7 -7.670 -3.967 -5.452 40 2HB ARG 7 1HB ARG 7 -7.026 -3.688 -3.840 41 1HG ARG 7 2HG ARG 7 -6.667 -1.217 -4.957 42 2HG ARG 7 1HG ARG 7 -8.119 -1.751 -5.804 43 1HD ARG 7 2HD ARG 7 -8.741 -0.583 -3.726 44 2HD ARG 7 1HD ARG 7 -9.143 -2.308 -3.576 45 1HH1 ARG 7 1HH2 ARG 7 -9.106 -0.548 -1.227 46 2HH1 ARG 7 2HH2 ARG 7 -9.064 -1.626 0.127 47 1HH2 ARG 7 2HH1 ARG 7 -6.624 -3.674 -1.241 48 2HH2 ARG 7 1HH1 ARG 7 -7.658 -3.397 0.120 49 H GLY 8 H GLY 8 -4.295 -1.266 -5.312 50 1HA GLY 8 2HA GLY 8 -3.183 -0.281 -7.329 51 2HA GLY 8 1HA GLY 8 -4.631 -0.731 -8.230 52 H ASP 9 H ASP 9 -4.960 0.523 -4.949 53 HA ASP 9 HA ASP 9 -6.070 3.043 -6.160 54 1HB ASP 9 2HB ASP 9 -7.526 3.052 -4.136 55 2HB ASP 9 1HB ASP 9 -7.726 1.582 -5.086 56 H CYS 10 H CYS 10 -5.779 5.007 -4.812 57 HA CYS 10 HA CYS 10 -4.177 5.325 -2.513 58 1HB CYS 10 2HB CYS 10 -2.470 4.255 -4.246 59 2HB CYS 10 1HB CYS 10 -2.465 5.870 -4.937 60 H TYR 11 H TYR 11 -6.404 6.472 -3.652 61 HA TYR 11 HA TYR 11 -5.713 9.308 -3.638 62 1HB TYR 11 2HB TYR 11 -6.553 9.689 -5.962 63 2HB TYR 11 1HB TYR 11 -5.117 8.667 -5.948 64 HD1 TYR 11 HD1 TYR 11 -5.223 6.337 -6.589 65 HD2 TYR 11 HD2 TYR 11 -8.799 8.702 -6.342 66 HE1 TYR 11 HE1 TYR 11 -6.485 4.550 -7.759 67 HE2 TYR 11 HE2 TYR 11 -10.062 6.916 -7.513 68 HH TYR 11 HH TYR 11 -9.327 3.975 -7.708 69 H CYS 12 H CYS 12 -7.574 10.484 -3.073 70 HA CYS 12 HA CYS 12 -9.792 8.994 -2.047 71 1HB CYS 12 2HB CYS 12 -9.094 11.883 -2.510 72 2HB CYS 12 1HB CYS 12 -10.740 11.479 -2.028 73 1HN NH2 13 1HT CYS 12 -11.324 8.004 -3.402 74 2HN NH2 13 2HT CYS 12 -11.949 8.678 -4.829 Start of MODEL 7 1 1H ACE 1 1HA ACE 1 -12.399 4.923 -0.292 2 2H ACE 1 2HA ACE 1 -11.071 3.842 0.130 3 3H ACE 1 3HA ACE 1 -11.580 4.001 -1.552 4 H CYS 2 H CYS 2 -10.078 5.767 1.139 5 HA CYS 2 HA CYS 2 -8.780 7.569 -0.880 6 1HB CYS 2 2HB CYS 2 -10.550 8.249 1.083 7 2HB CYS 2 1HB CYS 2 -9.029 8.415 1.956 8 H TYR 3 H TYR 3 -7.558 5.159 -0.335 9 HA TYR 3 HA TYR 3 -5.136 6.030 1.157 10 1HB TYR 3 2HB TYR 3 -7.071 4.557 2.382 11 2HB TYR 3 1HB TYR 3 -6.078 3.271 1.697 12 HD1 TYR 3 HD1 TYR 3 -4.343 2.474 3.025 13 HD2 TYR 3 HD2 TYR 3 -5.584 6.566 3.436 14 HE1 TYR 3 HE1 TYR 3 -2.673 2.800 4.830 15 HE2 TYR 3 HE2 TYR 3 -3.915 6.892 5.241 16 HH TYR 3 HH TYR 3 -2.701 4.921 6.998 17 H CYS 4 H CYS 4 -3.314 4.431 0.806 18 HA CYS 4 HA CYS 4 -3.290 3.584 -2.014 19 1HB CYS 4 2HB CYS 4 -1.342 4.118 0.176 20 2HB CYS 4 1HB CYS 4 -0.835 3.011 -1.101 21 H SER 5 H SER 5 -4.847 1.833 -1.702 22 HA SER 5 HA SER 5 -4.202 -0.427 0.014 23 1HB SER 5 2HB SER 5 -6.169 -1.397 -1.202 24 2HB SER 5 1HB SER 5 -6.486 0.182 -0.490 25 HG SER 5 HG SER 5 -7.163 0.450 -2.517 26 H LEU 6 H LEU 6 -4.652 -2.642 -1.528 27 HA LEU 6 HA LEU 6 -2.154 -2.767 -3.138 28 1HB LEU 6 2HB LEU 6 -3.841 -4.598 -1.511 29 2HB LEU 6 1HB LEU 6 -2.974 -5.320 -2.868 30 HG LEU 6 HG LEU 6 -1.540 -3.476 -0.970 31 1HD1 LEU 6 1HD1 LEU 6 -2.058 -6.442 -0.595 32 2HD1 LEU 6 2HD1 LEU 6 -2.585 -5.142 0.474 33 3HD1 LEU 6 3HD1 LEU 6 -0.868 -5.512 0.315 34 1HD2 LEU 6 1HD2 LEU 6 -0.513 -4.223 -3.135 35 2HD2 LEU 6 2HD2 LEU 6 -0.644 -5.891 -2.576 36 3HD2 LEU 6 3HD2 LEU 6 0.396 -4.753 -1.719 37 H ARG 7 H ARG 7 -5.609 -2.791 -3.598 38 HA ARG 7 HA ARG 7 -5.608 -4.370 -6.038 39 1HB ARG 7 2HB ARG 7 -7.906 -3.913 -6.050 40 2HB ARG 7 1HB ARG 7 -7.513 -3.753 -4.344 41 1HG ARG 7 2HG ARG 7 -7.082 -1.189 -5.244 42 2HG ARG 7 1HG ARG 7 -8.418 -1.703 -6.272 43 1HD ARG 7 2HD ARG 7 -9.389 -0.742 -4.273 44 2HD ARG 7 1HD ARG 7 -9.580 -2.503 -4.133 45 1HH1 ARG 7 2HH1 ARG 7 -8.951 0.027 -1.466 46 2HH1 ARG 7 1HH1 ARG 7 -9.401 -1.061 -0.196 47 1HH2 ARG 7 1HH2 ARG 7 -8.240 -3.883 -1.844 48 2HH2 ARG 7 2HH2 ARG 7 -8.999 -3.276 -0.409 49 H GLY 8 H GLY 8 -4.481 -1.229 -5.355 50 1HA GLY 8 2HA GLY 8 -3.216 -0.190 -7.253 51 2HA GLY 8 1HA GLY 8 -4.634 -0.513 -8.249 52 H ASP 9 H ASP 9 -5.184 0.552 -4.952 53 HA ASP 9 HA ASP 9 -6.231 3.127 -6.054 54 1HB ASP 9 2HB ASP 9 -7.374 1.271 -4.479 55 2HB ASP 9 1HB ASP 9 -6.614 2.251 -3.226 56 H CYS 10 H CYS 10 -5.717 5.124 -4.885 57 HA CYS 10 HA CYS 10 -3.730 5.246 -2.776 58 1HB CYS 10 2HB CYS 10 -2.888 5.097 -5.586 59 2HB CYS 10 1HB CYS 10 -2.238 6.508 -4.757 60 H TYR 11 H TYR 11 -6.324 6.448 -3.706 61 HA TYR 11 HA TYR 11 -5.845 9.165 -2.854 62 1HB TYR 11 2HB TYR 11 -6.462 10.214 -5.038 63 2HB TYR 11 1HB TYR 11 -4.955 9.307 -5.143 64 HD1 TYR 11 HD1 TYR 11 -8.500 9.415 -6.121 65 HD2 TYR 11 HD2 TYR 11 -4.846 7.167 -6.336 66 HE1 TYR 11 HE1 TYR 11 -9.461 8.027 -7.938 67 HE2 TYR 11 HE2 TYR 11 -5.806 5.779 -8.152 68 HH TYR 11 HH TYR 11 -8.899 5.469 -8.788 69 H CYS 12 H CYS 12 -8.098 10.396 -3.821 70 HA CYS 12 HA CYS 12 -10.260 8.626 -2.767 71 1HB CYS 12 2HB CYS 12 -9.455 11.400 -2.456 72 2HB CYS 12 1HB CYS 12 -11.117 11.330 -3.036 73 1HN NH2 13 1HT CYS 12 -11.482 7.692 -4.434 74 2HN NH2 13 2HT CYS 12 -11.895 8.457 -5.891 Start of MODEL 8 1 1H ACE 1 1HA ACE 1 -10.914 3.010 -1.849 2 2H ACE 1 2HA ACE 1 -11.951 3.882 -0.720 3 3H ACE 1 3HA ACE 1 -10.514 3.043 -0.132 4 H CYS 2 H CYS 2 -10.362 5.453 0.716 5 HA CYS 2 HA CYS 2 -9.082 7.221 -1.314 6 1HB CYS 2 2HB CYS 2 -10.070 7.655 1.524 7 2HB CYS 2 1HB CYS 2 -9.396 8.921 0.501 8 H TYR 3 H TYR 3 -7.592 4.986 -0.588 9 HA TYR 3 HA TYR 3 -5.267 6.246 0.768 10 1HB TYR 3 2HB TYR 3 -6.776 3.775 1.624 11 2HB TYR 3 1HB TYR 3 -5.097 4.033 2.095 12 HD1 TYR 3 HD1 TYR 3 -8.473 4.654 2.968 13 HD2 TYR 3 HD2 TYR 3 -4.559 6.420 3.099 14 HE1 TYR 3 HE1 TYR 3 -9.215 6.164 4.791 15 HE2 TYR 3 HE2 TYR 3 -5.301 7.929 4.922 16 HH TYR 3 HH TYR 3 -8.158 8.738 5.588 17 H CYS 4 H CYS 4 -3.385 4.487 0.690 18 HA CYS 4 HA CYS 4 -3.237 3.585 -2.121 19 1HB CYS 4 2HB CYS 4 -1.366 4.220 0.108 20 2HB CYS 4 1HB CYS 4 -0.807 3.077 -1.116 21 H SER 5 H SER 5 -4.795 1.864 -1.798 22 HA SER 5 HA SER 5 -4.237 -0.337 0.017 23 1HB SER 5 2HB SER 5 -6.081 -0.036 -2.357 24 2HB SER 5 1HB SER 5 -6.155 -1.347 -1.183 25 HG SER 5 HG SER 5 -6.647 1.412 -0.827 26 H LEU 6 H LEU 6 -4.577 -2.624 -1.393 27 HA LEU 6 HA LEU 6 -2.076 -2.765 -3.006 28 1HB LEU 6 2HB LEU 6 -3.742 -4.841 -1.558 29 2HB LEU 6 1HB LEU 6 -2.237 -5.185 -2.412 30 HG LEU 6 HG LEU 6 -1.363 -3.171 -0.878 31 1HD1 LEU 6 1HD1 LEU 6 -3.249 -2.597 0.372 32 2HD1 LEU 6 2HD1 LEU 6 -2.456 -3.750 1.447 33 3HD1 LEU 6 3HD1 LEU 6 -3.822 -4.263 0.457 34 1HD2 LEU 6 1HD2 LEU 6 -1.727 -5.920 0.327 35 2HD2 LEU 6 2HD2 LEU 6 -0.358 -4.823 0.510 36 3HD2 LEU 6 3HD2 LEU 6 -0.637 -5.636 -1.030 37 H ARG 7 H ARG 7 -5.294 -2.419 -3.695 38 HA ARG 7 HA ARG 7 -5.364 -4.428 -5.887 39 1HB ARG 7 2HB ARG 7 -7.418 -2.403 -4.950 40 2HB ARG 7 1HB ARG 7 -7.704 -3.728 -6.064 41 1HG ARG 7 2HG ARG 7 -8.473 -4.648 -4.062 42 2HG ARG 7 1HG ARG 7 -6.823 -5.248 -4.127 43 1HD ARG 7 2HD ARG 7 -7.685 -4.234 -1.876 44 2HD ARG 7 1HD ARG 7 -6.087 -3.730 -2.439 45 1HH1 ARG 7 1HH2 ARG 7 -9.634 -3.760 -2.703 46 2HH1 ARG 7 2HH2 ARG 7 -10.709 -2.583 -2.029 47 1HH2 ARG 7 2HH1 ARG 7 -8.314 -0.090 -1.839 48 2HH2 ARG 7 1HH1 ARG 7 -9.965 -0.517 -1.541 49 H GLY 8 H GLY 8 -4.403 -1.191 -5.395 50 1HA GLY 8 2HA GLY 8 -3.307 -0.191 -7.435 51 2HA GLY 8 1HA GLY 8 -4.801 -0.576 -8.287 52 H ASP 9 H ASP 9 -5.200 0.526 -4.995 53 HA ASP 9 HA ASP 9 -6.293 3.093 -6.072 54 1HB ASP 9 2HB ASP 9 -6.618 1.531 -3.491 55 2HB ASP 9 1HB ASP 9 -7.361 3.107 -3.766 56 H CYS 10 H CYS 10 -5.766 5.092 -4.896 57 HA CYS 10 HA CYS 10 -3.735 5.224 -2.836 58 1HB CYS 10 2HB CYS 10 -2.934 5.041 -5.653 59 2HB CYS 10 1HB CYS 10 -2.281 6.472 -4.861 60 H TYR 11 H TYR 11 -6.344 6.434 -3.728 61 HA TYR 11 HA TYR 11 -5.808 9.146 -2.897 62 1HB TYR 11 2HB TYR 11 -6.460 10.200 -5.068 63 2HB TYR 11 1HB TYR 11 -4.979 9.256 -5.215 64 HD1 TYR 11 HD1 TYR 11 -4.862 7.343 -6.640 65 HD2 TYR 11 HD2 TYR 11 -8.647 9.211 -5.844 66 HE1 TYR 11 HE1 TYR 11 -5.913 5.969 -8.417 67 HE2 TYR 11 HE2 TYR 11 -9.698 7.838 -7.621 68 HH TYR 11 HH TYR 11 -8.327 6.499 -9.961 69 H CYS 12 H CYS 12 -7.917 10.454 -3.035 70 HA CYS 12 HA CYS 12 -10.194 8.597 -2.529 71 1HB CYS 12 2HB CYS 12 -9.230 10.335 -0.863 72 2HB CYS 12 1HB CYS 12 -10.004 11.545 -1.881 73 1HN NH2 13 1HT CYS 12 -11.670 8.450 -4.245 74 2HN NH2 13 2HT CYS 12 -12.041 9.702 -5.329 Start of MODEL 9 1 1H ACE 1 1HA ACE 1 -12.100 4.419 -2.204 2 2H ACE 1 2HA ACE 1 -11.391 3.695 -0.761 3 3H ACE 1 3HA ACE 1 -10.762 3.280 -2.356 4 H CYS 2 H CYS 2 -10.911 5.810 0.096 5 HA CYS 2 HA CYS 2 -9.023 7.532 -1.409 6 1HB CYS 2 2HB CYS 2 -10.391 7.787 1.291 7 2HB CYS 2 1HB CYS 2 -9.458 9.062 0.509 8 H TYR 3 H TYR 3 -7.805 5.147 -0.875 9 HA TYR 3 HA TYR 3 -5.733 5.903 1.115 10 1HB TYR 3 2HB TYR 3 -7.778 3.823 1.385 11 2HB TYR 3 1HB TYR 3 -6.145 3.182 1.564 12 HD1 TYR 3 HD1 TYR 3 -4.575 5.084 2.896 13 HD2 TYR 3 HD2 TYR 3 -8.770 4.332 3.426 14 HE1 TYR 3 HE1 TYR 3 -4.454 6.026 5.188 15 HE2 TYR 3 HE2 TYR 3 -8.650 5.273 5.717 16 HH TYR 3 HH TYR 3 -6.269 7.167 6.803 17 H CYS 4 H CYS 4 -3.978 4.000 1.020 18 HA CYS 4 HA CYS 4 -3.442 3.565 -1.876 19 1HB CYS 4 2HB CYS 4 -1.880 4.255 0.513 20 2HB CYS 4 1HB CYS 4 -1.126 3.001 -0.470 21 H SER 5 H SER 5 -4.980 1.728 -1.775 22 HA SER 5 HA SER 5 -4.242 -0.647 -0.250 23 1HB SER 5 2HB SER 5 -6.009 -1.667 -1.738 24 2HB SER 5 1HB SER 5 -6.554 -0.232 -0.874 25 HG SER 5 HG SER 5 -5.472 -0.193 -3.499 26 H LEU 6 H LEU 6 -3.376 -2.619 -1.233 27 HA LEU 6 HA LEU 6 -1.449 -1.998 -3.383 28 1HB LEU 6 2HB LEU 6 -1.888 -4.300 -1.468 29 2HB LEU 6 1HB LEU 6 -0.642 -4.336 -2.716 30 HG LEU 6 HG LEU 6 -0.877 -2.091 -0.700 31 1HD1 LEU 6 1HD1 LEU 6 1.193 -4.262 -0.528 32 2HD1 LEU 6 2HD1 LEU 6 -0.401 -4.528 0.181 33 3HD1 LEU 6 3HD1 LEU 6 0.600 -3.186 0.737 34 1HD2 LEU 6 1HD2 LEU 6 0.422 -1.367 -2.532 35 2HD2 LEU 6 2HD2 LEU 6 1.138 -2.961 -2.770 36 3HD2 LEU 6 3HD2 LEU 6 1.630 -1.969 -1.397 37 H ARG 7 H ARG 7 -4.157 -2.104 -4.278 38 HA ARG 7 HA ARG 7 -3.865 -4.254 -6.266 39 1HB ARG 7 2HB ARG 7 -6.161 -5.124 -5.753 40 2HB ARG 7 1HB ARG 7 -5.000 -5.389 -4.455 41 1HG ARG 7 2HG ARG 7 -6.863 -4.576 -3.302 42 2HG ARG 7 1HG ARG 7 -5.904 -3.115 -3.527 43 1HD ARG 7 2HD ARG 7 -7.648 -3.615 -5.823 44 2HD ARG 7 1HD ARG 7 -8.562 -3.447 -4.310 45 1HH1 ARG 7 2HH1 ARG 7 -8.250 -0.864 -6.887 46 2HH1 ARG 7 1HH1 ARG 7 -9.461 0.126 -6.143 47 1HH2 ARG 7 1HH2 ARG 7 -8.634 -0.825 -2.914 48 2HH2 ARG 7 2HH2 ARG 7 -9.680 0.146 -3.895 49 H GLY 8 H GLY 8 -4.309 -1.082 -5.916 50 1HA GLY 8 2HA GLY 8 -4.973 -0.232 -8.297 51 2HA GLY 8 1HA GLY 8 -6.536 -0.912 -7.889 52 H ASP 9 H ASP 9 -4.894 0.701 -5.197 53 HA ASP 9 HA ASP 9 -6.368 3.221 -5.879 54 1HB ASP 9 2HB ASP 9 -7.454 1.275 -4.286 55 2HB ASP 9 1HB ASP 9 -6.695 2.320 -3.091 56 H CYS 10 H CYS 10 -5.667 5.083 -4.769 57 HA CYS 10 HA CYS 10 -3.743 5.143 -2.644 58 1HB CYS 10 2HB CYS 10 -2.766 4.750 -5.375 59 2HB CYS 10 1HB CYS 10 -2.070 6.185 -4.627 60 H TYR 11 H TYR 11 -6.178 6.502 -3.636 61 HA TYR 11 HA TYR 11 -5.466 9.197 -2.908 62 1HB TYR 11 2HB TYR 11 -6.007 10.212 -5.131 63 2HB TYR 11 1HB TYR 11 -4.580 9.181 -5.198 64 HD1 TYR 11 HD1 TYR 11 -8.234 9.294 -5.915 65 HD2 TYR 11 HD2 TYR 11 -4.522 7.236 -6.569 66 HE1 TYR 11 HE1 TYR 11 -9.309 7.914 -7.674 67 HE2 TYR 11 HE2 TYR 11 -5.594 5.856 -8.327 68 HH TYR 11 HH TYR 11 -7.721 6.259 -9.936 69 H CYS 12 H CYS 12 -7.463 10.642 -3.089 70 HA CYS 12 HA CYS 12 -9.905 8.961 -2.704 71 1HB CYS 12 2HB CYS 12 -8.907 10.415 -0.856 72 2HB CYS 12 1HB CYS 12 -9.375 11.813 -1.823 73 1HN NH2 13 1HT CYS 12 -10.965 8.955 -4.752 74 2HN NH2 13 2HT CYS 12 -11.337 10.356 -5.634 Start of MODEL 10 1 1H ACE 1 1HA ACE 1 -10.876 3.360 -0.527 2 2H ACE 1 2HA ACE 1 -12.102 4.454 -1.166 3 3H ACE 1 3HA ACE 1 -11.715 4.470 0.555 4 H CYS 2 H CYS 2 -10.446 6.149 1.140 5 HA CYS 2 HA CYS 2 -8.803 7.528 -0.923 6 1HB CYS 2 2HB CYS 2 -10.543 8.396 0.996 7 2HB CYS 2 1HB CYS 2 -9.012 8.548 1.856 8 H TYR 3 H TYR 3 -7.598 5.165 -0.370 9 HA TYR 3 HA TYR 3 -5.231 5.977 1.238 10 1HB TYR 3 2HB TYR 3 -7.138 3.719 1.740 11 2HB TYR 3 1HB TYR 3 -5.440 3.511 2.166 12 HD1 TYR 3 HD1 TYR 3 -8.549 4.619 3.361 13 HD2 TYR 3 HD2 TYR 3 -4.376 5.634 3.419 14 HE1 TYR 3 HE1 TYR 3 -8.900 5.947 5.425 15 HE2 TYR 3 HE2 TYR 3 -4.727 6.962 5.483 16 HH TYR 3 HH TYR 3 -7.062 8.208 6.491 17 H CYS 4 H CYS 4 -3.416 4.351 0.931 18 HA CYS 4 HA CYS 4 -3.279 3.597 -1.918 19 1HB CYS 4 2HB CYS 4 -1.420 4.112 0.348 20 2HB CYS 4 1HB CYS 4 -0.854 3.016 -0.913 21 H SER 5 H SER 5 -4.847 1.826 -1.667 22 HA SER 5 HA SER 5 -4.190 -0.480 -0.015 23 1HB SER 5 2HB SER 5 -6.073 -1.424 -1.580 24 2HB SER 5 1HB SER 5 -6.473 -0.171 -0.410 25 HG SER 5 HG SER 5 -5.736 0.277 -3.118 26 H LEU 6 H LEU 6 -4.508 -2.667 -1.577 27 HA LEU 6 HA LEU 6 -2.065 -2.608 -3.278 28 1HB LEU 6 2HB LEU 6 -3.612 -4.691 -1.748 29 2HB LEU 6 1HB LEU 6 -2.420 -5.165 -2.959 30 HG LEU 6 HG LEU 6 -1.638 -3.124 -0.913 31 1HD1 LEU 6 1HD1 LEU 6 -1.018 -4.865 0.675 32 2HD1 LEU 6 2HD1 LEU 6 -1.618 -6.116 -0.413 33 3HD1 LEU 6 3HD1 LEU 6 -2.746 -4.988 0.339 34 1HD2 LEU 6 1HD2 LEU 6 -0.270 -4.019 -2.949 35 2HD2 LEU 6 2HD2 LEU 6 -0.042 -5.458 -1.955 36 3HD2 LEU 6 3HD2 LEU 6 0.535 -3.892 -1.385 37 H ARG 7 H ARG 7 -5.503 -2.799 -3.570 38 HA ARG 7 HA ARG 7 -5.574 -4.425 -5.974 39 1HB ARG 7 2HB ARG 7 -7.746 -4.426 -5.371 40 2HB ARG 7 1HB ARG 7 -7.360 -3.318 -4.071 41 1HG ARG 7 2HG ARG 7 -8.019 -2.397 -6.887 42 2HG ARG 7 1HG ARG 7 -9.239 -2.588 -5.636 43 1HD ARG 7 2HD ARG 7 -6.921 -0.627 -5.676 44 2HD ARG 7 1HD ARG 7 -8.649 -0.273 -5.568 45 1HH1 ARG 7 2HH1 ARG 7 -9.538 -2.765 -3.275 46 2HH1 ARG 7 1HH1 ARG 7 -10.541 -1.711 -2.335 47 1HH2 ARG 7 1HH2 ARG 7 -8.474 1.045 -2.731 48 2HH2 ARG 7 2HH2 ARG 7 -9.938 0.445 -2.027 49 H GLY 8 H GLY 8 -4.507 -1.234 -5.406 50 1HA GLY 8 2HA GLY 8 -3.385 -0.207 -7.402 51 2HA GLY 8 1HA GLY 8 -4.855 -0.583 -8.301 52 H ASP 9 H ASP 9 -4.849 0.686 -4.978 53 HA ASP 9 HA ASP 9 -6.079 3.205 -6.077 54 1HB ASP 9 2HB ASP 9 -7.154 1.256 -4.429 55 2HB ASP 9 1HB ASP 9 -6.620 2.475 -3.275 56 H CYS 10 H CYS 10 -5.596 5.169 -4.863 57 HA CYS 10 HA CYS 10 -3.688 5.261 -2.684 58 1HB CYS 10 2HB CYS 10 -2.739 5.135 -5.460 59 2HB CYS 10 1HB CYS 10 -2.119 6.537 -4.595 60 H TYR 11 H TYR 11 -6.240 6.469 -3.678 61 HA TYR 11 HA TYR 11 -5.799 9.184 -2.803 62 1HB TYR 11 2HB TYR 11 -6.349 10.239 -5.003 63 2HB TYR 11 1HB TYR 11 -4.835 9.339 -5.062 64 HD1 TYR 11 HD1 TYR 11 -4.619 7.321 -6.376 65 HD2 TYR 11 HD2 TYR 11 -8.406 9.321 -6.038 66 HE1 TYR 11 HE1 TYR 11 -5.515 5.938 -8.228 67 HE2 TYR 11 HE2 TYR 11 -9.302 7.937 -7.890 68 HH TYR 11 HH TYR 11 -8.749 5.625 -8.890 69 H CYS 12 H CYS 12 -8.028 10.401 -3.870 70 HA CYS 12 HA CYS 12 -10.212 8.645 -2.847 71 1HB CYS 12 2HB CYS 12 -9.461 11.462 -2.674 72 2HB CYS 12 1HB CYS 12 -11.127 11.292 -3.221 73 1HN NH2 13 1HT CYS 12 -10.770 7.469 -4.800 74 2HN NH2 13 2HT CYS 12 -11.391 8.237 -6.180 Start of MODEL 11 1 1H ACE 1 1HA ACE 1 -11.787 4.605 1.019 2 2H ACE 1 2HA ACE 1 -10.689 3.343 0.463 3 3H ACE 1 3HA ACE 1 -11.932 3.971 -0.620 4 H CYS 2 H CYS 2 -10.170 6.139 1.464 5 HA CYS 2 HA CYS 2 -8.895 7.360 -0.948 6 1HB CYS 2 2HB CYS 2 -10.495 8.459 0.891 7 2HB CYS 2 1HB CYS 2 -8.970 8.637 1.759 8 H TYR 3 H TYR 3 -7.536 5.129 -0.238 9 HA TYR 3 HA TYR 3 -5.050 6.218 0.984 10 1HB TYR 3 2HB TYR 3 -6.650 5.028 2.647 11 2HB TYR 3 1HB TYR 3 -6.164 3.545 1.822 12 HD1 TYR 3 HD1 TYR 3 -4.691 6.614 3.386 13 HD2 TYR 3 HD2 TYR 3 -4.216 2.439 2.500 14 HE1 TYR 3 HE1 TYR 3 -2.575 6.581 4.679 15 HE2 TYR 3 HE2 TYR 3 -2.101 2.404 3.796 16 HH TYR 3 HH TYR 3 -0.304 4.663 4.434 17 H CYS 4 H CYS 4 -3.223 4.584 0.705 18 HA CYS 4 HA CYS 4 -3.234 3.621 -2.054 19 1HB CYS 4 2HB CYS 4 -1.273 3.884 0.202 20 2HB CYS 4 1HB CYS 4 -0.846 2.929 -1.219 21 H SER 5 H SER 5 -4.896 1.976 -1.820 22 HA SER 5 HA SER 5 -4.501 -0.298 -0.045 23 1HB SER 5 2HB SER 5 -6.354 0.474 -2.280 24 2HB SER 5 1HB SER 5 -6.383 -1.168 -1.645 25 HG SER 5 HG SER 5 -7.191 1.215 -0.501 26 H LEU 6 H LEU 6 -4.908 -2.527 -1.496 27 HA LEU 6 HA LEU 6 -2.393 -2.780 -3.038 28 1HB LEU 6 2HB LEU 6 -2.734 -5.191 -2.611 29 2HB LEU 6 1HB LEU 6 -2.802 -4.253 -1.119 30 HG LEU 6 HG LEU 6 -5.415 -4.422 -2.388 31 1HD1 LEU 6 1HD1 LEU 6 -4.547 -6.591 -3.198 32 2HD1 LEU 6 2HD1 LEU 6 -5.801 -6.823 -1.981 33 3HD1 LEU 6 3HD1 LEU 6 -4.104 -7.025 -1.548 34 1HD2 LEU 6 1HD2 LEU 6 -4.832 -5.717 0.228 35 2HD2 LEU 6 2HD2 LEU 6 -6.115 -4.588 -0.206 36 3HD2 LEU 6 3HD2 LEU 6 -4.483 -3.993 0.108 37 H ARG 7 H ARG 7 -5.799 -2.642 -3.610 38 HA ARG 7 HA ARG 7 -5.810 -4.288 -6.003 39 1HB ARG 7 2HB ARG 7 -8.014 -4.117 -5.576 40 2HB ARG 7 1HB ARG 7 -7.650 -3.025 -4.256 41 1HG ARG 7 2HG ARG 7 -8.011 -2.096 -7.125 42 2HG ARG 7 1HG ARG 7 -9.336 -2.175 -5.971 43 1HD ARG 7 2HD ARG 7 -6.887 -0.387 -5.868 44 2HD ARG 7 1HD ARG 7 -8.590 0.085 -5.863 45 1HH1 ARG 7 2HH1 ARG 7 -9.382 1.220 -4.209 46 2HH1 ARG 7 1HH1 ARG 7 -10.573 0.656 -3.086 47 1HH2 ARG 7 1HH2 ARG 7 -8.945 -2.341 -2.458 48 2HH2 ARG 7 2HH2 ARG 7 -10.326 -1.360 -2.095 49 H GLY 8 H GLY 8 -4.554 -1.172 -5.377 50 1HA GLY 8 2HA GLY 8 -3.200 -0.247 -7.272 51 2HA GLY 8 1HA GLY 8 -4.592 -0.564 -8.304 52 H ASP 9 H ASP 9 -4.727 0.829 -5.022 53 HA ASP 9 HA ASP 9 -5.797 3.347 -6.278 54 1HB ASP 9 2HB ASP 9 -7.099 1.542 -4.703 55 2HB ASP 9 1HB ASP 9 -6.482 2.647 -3.478 56 H CYS 10 H CYS 10 -5.492 5.295 -4.839 57 HA CYS 10 HA CYS 10 -3.562 5.348 -2.695 58 1HB CYS 10 2HB CYS 10 -2.618 5.435 -5.478 59 2HB CYS 10 1HB CYS 10 -2.042 6.791 -4.516 60 H TYR 11 H TYR 11 -6.163 6.542 -3.702 61 HA TYR 11 HA TYR 11 -5.834 9.196 -2.617 62 1HB TYR 11 2HB TYR 11 -6.360 10.385 -4.752 63 2HB TYR 11 1HB TYR 11 -4.810 9.549 -4.823 64 HD1 TYR 11 HD1 TYR 11 -4.500 7.579 -6.216 65 HD2 TYR 11 HD2 TYR 11 -8.318 9.531 -5.977 66 HE1 TYR 11 HE1 TYR 11 -5.275 6.306 -8.198 67 HE2 TYR 11 HE2 TYR 11 -9.093 8.257 -7.958 68 HH TYR 11 HH TYR 11 -7.314 6.919 -10.092 69 H CYS 12 H CYS 12 -8.076 10.394 -3.721 70 HA CYS 12 HA CYS 12 -10.217 8.580 -2.748 71 1HB CYS 12 2HB CYS 12 -9.668 11.478 -2.925 72 2HB CYS 12 1HB CYS 12 -11.338 11.052 -3.297 73 1HN NH2 13 1HT CYS 12 -10.298 11.080 -5.345 74 2HN NH2 13 2HT CYS 12 -11.022 10.078 -6.509 Start of MODEL 12 1 1H ACE 1 1HA ACE 1 -12.092 9.459 1.383 2 2H ACE 1 2HA ACE 1 -12.145 7.764 1.871 3 3H ACE 1 3HA ACE 1 -12.785 8.251 0.301 4 H CYS 2 H CYS 2 -9.719 9.093 1.932 5 HA CYS 2 HA CYS 2 -8.257 8.438 -0.565 6 1HB CYS 2 2HB CYS 2 -7.856 10.047 1.911 7 2HB CYS 2 1HB CYS 2 -6.405 9.408 1.143 8 H TYR 3 H TYR 3 -7.678 6.292 -0.723 9 HA TYR 3 HA TYR 3 -6.231 5.070 1.564 10 1HB TYR 3 2HB TYR 3 -8.776 4.579 1.500 11 2HB TYR 3 1HB TYR 3 -8.395 3.573 0.102 12 HD1 TYR 3 HD1 TYR 3 -7.929 4.015 3.732 13 HD2 TYR 3 HD2 TYR 3 -7.076 1.536 0.330 14 HE1 TYR 3 HE1 TYR 3 -7.178 2.200 5.245 15 HE2 TYR 3 HE2 TYR 3 -6.324 -0.281 1.843 16 HH TYR 3 HH TYR 3 -5.333 -0.086 4.593 17 H CYS 4 H CYS 4 -4.453 4.005 0.893 18 HA CYS 4 HA CYS 4 -4.240 3.435 -2.014 19 1HB CYS 4 2HB CYS 4 -2.629 5.035 -0.949 20 2HB CYS 4 1HB CYS 4 -2.052 3.705 0.058 21 H SER 5 H SER 5 -5.273 1.423 -1.965 22 HA SER 5 HA SER 5 -4.431 -0.729 -0.192 23 1HB SER 5 2HB SER 5 -5.944 -0.805 -2.818 24 2HB SER 5 1HB SER 5 -5.966 -2.040 -1.563 25 HG SER 5 HG SER 5 -7.444 0.183 -1.780 26 H LEU 6 H LEU 6 -3.986 -2.901 -1.768 27 HA LEU 6 HA LEU 6 -1.464 -2.171 -3.212 28 1HB LEU 6 2HB LEU 6 -2.338 -4.704 -1.786 29 2HB LEU 6 1HB LEU 6 -0.771 -4.473 -2.562 30 HG LEU 6 HG LEU 6 -1.572 -2.369 -0.625 31 1HD1 LEU 6 1HD1 LEU 6 -0.872 -5.197 0.211 32 2HD1 LEU 6 2HD1 LEU 6 -2.343 -4.307 0.607 33 3HD1 LEU 6 3HD1 LEU 6 -0.796 -3.804 1.289 34 1HD2 LEU 6 1HD2 LEU 6 0.836 -2.629 -0.012 35 2HD2 LEU 6 2HD2 LEU 6 0.606 -2.328 -1.735 36 3HD2 LEU 6 3HD2 LEU 6 0.957 -3.959 -1.165 37 H ARG 7 H ARG 7 -4.142 -2.198 -4.485 38 HA ARG 7 HA ARG 7 -3.467 -4.069 -6.662 39 1HB ARG 7 2HB ARG 7 -5.810 -5.050 -6.554 40 2HB ARG 7 1HB ARG 7 -4.725 -5.528 -5.255 41 1HG ARG 7 2HG ARG 7 -6.740 -5.008 -4.147 42 2HG ARG 7 1HG ARG 7 -5.765 -3.561 -3.924 43 1HD ARG 7 2HD ARG 7 -7.237 -3.379 -6.419 44 2HD ARG 7 1HD ARG 7 -8.340 -3.695 -5.069 45 1HH1 ARG 7 2HH1 ARG 7 -8.492 -0.639 -6.467 46 2HH1 ARG 7 1HH1 ARG 7 -9.612 0.002 -5.312 47 1HH2 ARG 7 1HH2 ARG 7 -8.163 -1.622 -2.610 48 2HH2 ARG 7 2HH2 ARG 7 -9.423 -0.553 -3.127 49 H GLY 8 H GLY 8 -4.139 -1.003 -6.059 50 1HA GLY 8 2HA GLY 8 -4.661 0.015 -8.448 51 2HA GLY 8 1HA GLY 8 -6.234 -0.709 -8.155 52 H ASP 9 H ASP 9 -5.231 0.346 -5.128 53 HA ASP 9 HA ASP 9 -6.638 2.959 -5.592 54 1HB ASP 9 2HB ASP 9 -6.856 0.782 -3.639 55 2HB ASP 9 1HB ASP 9 -6.762 2.369 -2.877 56 H CYS 10 H CYS 10 -5.826 4.837 -4.619 57 HA CYS 10 HA CYS 10 -3.743 5.094 -2.711 58 1HB CYS 10 2HB CYS 10 -2.682 4.001 -4.998 59 2HB CYS 10 1HB CYS 10 -2.489 5.718 -5.329 60 H TYR 11 H TYR 11 -6.161 6.361 -3.417 61 HA TYR 11 HA TYR 11 -5.356 9.148 -3.384 62 1HB TYR 11 2HB TYR 11 -6.374 9.714 -5.597 63 2HB TYR 11 1HB TYR 11 -4.978 8.653 -5.760 64 HD1 TYR 11 HD1 TYR 11 -8.622 8.930 -6.092 65 HD2 TYR 11 HD2 TYR 11 -5.263 6.261 -6.298 66 HE1 TYR 11 HE1 TYR 11 -10.022 7.258 -7.272 67 HE2 TYR 11 HE2 TYR 11 -6.664 4.590 -7.478 68 HH TYR 11 HH TYR 11 -9.544 4.266 -7.458 69 H CYS 12 H CYS 12 -7.685 10.337 -4.228 70 HA CYS 12 HA CYS 12 -9.731 9.085 -2.442 71 1HB CYS 12 2HB CYS 12 -8.650 11.793 -2.862 72 2HB CYS 12 1HB CYS 12 -10.411 11.757 -2.841 73 1HN NH2 13 1HT CYS 12 -11.185 7.992 -3.839 74 2HN NH2 13 2HT CYS 12 -11.863 8.670 -5.239 Start of MODEL 13 1 1H ACE 1 1HA ACE 1 -12.447 7.505 -0.453 2 2H ACE 1 2HA ACE 1 -11.967 8.073 1.146 3 3H ACE 1 3HA ACE 1 -11.993 6.344 0.794 4 H CYS 2 H CYS 2 -9.898 8.770 1.293 5 HA CYS 2 HA CYS 2 -8.012 8.315 -0.910 6 1HB CYS 2 2HB CYS 2 -8.219 9.958 1.581 7 2HB CYS 2 1HB CYS 2 -6.616 9.710 0.889 8 H TYR 3 H TYR 3 -7.368 6.097 -0.809 9 HA TYR 3 HA TYR 3 -5.626 5.431 1.503 10 1HB TYR 3 2HB TYR 3 -8.123 4.628 1.630 11 2HB TYR 3 1HB TYR 3 -7.587 3.410 0.471 12 HD1 TYR 3 HD1 TYR 3 -6.178 1.590 1.132 13 HD2 TYR 3 HD2 TYR 3 -7.004 4.798 3.867 14 HE1 TYR 3 HE1 TYR 3 -5.168 0.277 2.978 15 HE2 TYR 3 HE2 TYR 3 -5.996 3.484 5.713 16 HH TYR 3 HH TYR 3 -4.224 1.572 5.852 17 H CYS 4 H CYS 4 -3.942 4.020 1.011 18 HA CYS 4 HA CYS 4 -3.533 3.483 -1.885 19 1HB CYS 4 2HB CYS 4 -1.873 4.135 0.472 20 2HB CYS 4 1HB CYS 4 -1.166 2.942 -0.617 21 H SER 5 H SER 5 -5.003 1.648 -1.816 22 HA SER 5 HA SER 5 -4.434 -0.660 -0.134 23 1HB SER 5 2HB SER 5 -6.623 0.209 -1.273 24 2HB SER 5 1HB SER 5 -6.037 -0.688 -2.670 25 HG SER 5 HG SER 5 -6.389 -1.720 -0.044 26 H LEU 6 H LEU 6 -4.519 -2.841 -1.745 27 HA LEU 6 HA LEU 6 -1.925 -2.677 -3.205 28 1HB LEU 6 2HB LEU 6 -3.505 -4.857 -1.845 29 2HB LEU 6 1HB LEU 6 -2.128 -5.228 -2.884 30 HG LEU 6 HG LEU 6 -1.890 -3.213 -0.653 31 1HD1 LEU 6 1HD1 LEU 6 -2.693 -5.273 0.390 32 2HD1 LEU 6 2HD1 LEU 6 -0.977 -5.068 0.740 33 3HD1 LEU 6 3HD1 LEU 6 -1.494 -6.216 -0.495 34 1HD2 LEU 6 1HD2 LEU 6 -0.192 -3.611 -2.606 35 2HD2 LEU 6 2HD2 LEU 6 0.223 -5.077 -1.717 36 3HD2 LEU 6 3HD2 LEU 6 0.422 -3.498 -0.956 37 H ARG 7 H ARG 7 -5.214 -2.722 -3.946 38 HA ARG 7 HA ARG 7 -4.979 -4.438 -6.345 39 1HB ARG 7 2HB ARG 7 -7.233 -2.740 -5.226 40 2HB ARG 7 1HB ARG 7 -7.384 -3.866 -6.564 41 1HG ARG 7 2HG ARG 7 -8.133 -5.156 -4.758 42 2HG ARG 7 1HG ARG 7 -6.450 -5.642 -4.906 43 1HD ARG 7 2HD ARG 7 -7.338 -5.119 -2.523 44 2HD ARG 7 1HD ARG 7 -5.807 -4.365 -2.980 45 1HH1 ARG 7 1HH2 ARG 7 -7.943 -3.161 -0.584 46 2HH1 ARG 7 2HH2 ARG 7 -9.654 -2.927 -0.713 47 1HH2 ARG 7 2HH1 ARG 7 -9.629 -2.696 -4.173 48 2HH2 ARG 7 1HH1 ARG 7 -10.609 -2.663 -2.745 49 H GLY 8 H GLY 8 -4.343 -1.190 -5.531 50 1HA GLY 8 2HA GLY 8 -3.310 0.025 -7.532 51 2HA GLY 8 1HA GLY 8 -4.852 -0.291 -8.326 52 H ASP 9 H ASP 9 -5.508 0.290 -5.049 53 HA ASP 9 HA ASP 9 -6.568 2.960 -5.695 54 1HB ASP 9 2HB ASP 9 -6.537 1.198 -3.225 55 2HB ASP 9 1HB ASP 9 -7.402 2.731 -3.321 56 H CYS 10 H CYS 10 -5.889 4.904 -4.664 57 HA CYS 10 HA CYS 10 -3.887 5.151 -2.629 58 1HB CYS 10 2HB CYS 10 -2.972 4.668 -5.381 59 2HB CYS 10 1HB CYS 10 -2.301 6.146 -4.700 60 H TYR 11 H TYR 11 -6.381 6.325 -3.492 61 HA TYR 11 HA TYR 11 -5.785 9.132 -3.147 62 1HB TYR 11 2HB TYR 11 -6.592 9.828 -5.414 63 2HB TYR 11 1HB TYR 11 -5.108 8.880 -5.500 64 HD1 TYR 11 HD1 TYR 11 -5.055 6.738 -6.570 65 HD2 TYR 11 HD2 TYR 11 -8.798 8.744 -5.925 66 HE1 TYR 11 HE1 TYR 11 -6.190 5.092 -8.037 67 HE2 TYR 11 HE2 TYR 11 -9.933 7.098 -7.393 68 HH TYR 11 HH TYR 11 -8.458 4.197 -8.383 69 H CYS 12 H CYS 12 -8.089 10.293 -3.998 70 HA CYS 12 HA CYS 12 -10.163 8.756 -2.515 71 1HB CYS 12 2HB CYS 12 -9.506 11.610 -3.080 72 2HB CYS 12 1HB CYS 12 -11.217 11.221 -2.907 73 1HN NH2 13 1HT CYS 12 -11.109 7.373 -4.129 74 2HN NH2 13 2HT CYS 12 -11.835 7.958 -5.548 Start of MODEL 14 1 1H ACE 1 1HA ACE 1 -11.739 8.270 2.210 2 2H ACE 1 2HA ACE 1 -12.648 7.957 0.731 3 3H ACE 1 3HA ACE 1 -12.045 9.579 1.069 4 H CYS 2 H CYS 2 -9.455 9.233 1.737 5 HA CYS 2 HA CYS 2 -8.249 8.278 -0.792 6 1HB CYS 2 2HB CYS 2 -7.549 10.060 1.500 7 2HB CYS 2 1HB CYS 2 -6.215 9.335 0.600 8 H TYR 3 H TYR 3 -7.361 6.248 -0.903 9 HA TYR 3 HA TYR 3 -6.086 5.106 1.528 10 1HB TYR 3 2HB TYR 3 -8.661 4.520 0.870 11 2HB TYR 3 1HB TYR 3 -7.807 3.271 -0.036 12 HD1 TYR 3 HD1 TYR 3 -5.682 2.291 1.426 13 HD2 TYR 3 HD2 TYR 3 -9.356 3.874 2.991 14 HE1 TYR 3 HE1 TYR 3 -5.348 1.001 3.518 15 HE2 TYR 3 HE2 TYR 3 -9.021 2.584 5.081 16 HH TYR 3 HH TYR 3 -7.741 0.425 5.723 17 H CYS 4 H CYS 4 -4.317 3.828 1.074 18 HA CYS 4 HA CYS 4 -3.646 3.455 -1.809 19 1HB CYS 4 2HB CYS 4 -2.214 4.281 0.613 20 2HB CYS 4 1HB CYS 4 -1.352 3.037 -0.290 21 H SER 5 H SER 5 -5.001 1.494 -1.814 22 HA SER 5 HA SER 5 -4.255 -0.782 -0.136 23 1HB SER 5 2HB SER 5 -5.916 -0.758 -2.656 24 2HB SER 5 1HB SER 5 -6.051 -1.854 -1.283 25 HG SER 5 HG SER 5 -6.739 -0.097 -0.030 26 H LEU 6 H LEU 6 -4.207 -2.917 -1.822 27 HA LEU 6 HA LEU 6 -1.648 -2.522 -3.296 28 1HB LEU 6 2HB LEU 6 -3.009 -4.728 -1.814 29 2HB LEU 6 1HB LEU 6 -1.900 -5.176 -3.111 30 HG LEU 6 HG LEU 6 -1.139 -3.219 -0.936 31 1HD1 LEU 6 1HD1 LEU 6 -1.042 -6.225 -0.994 32 2HD1 LEU 6 2HD1 LEU 6 -1.501 -5.157 0.331 33 3HD1 LEU 6 3HD1 LEU 6 0.195 -5.319 -0.122 34 1HD2 LEU 6 1HD2 LEU 6 0.354 -4.829 -3.022 35 2HD2 LEU 6 2HD2 LEU 6 1.165 -4.039 -1.670 36 3HD2 LEU 6 3HD2 LEU 6 0.288 -3.074 -2.857 37 H ARG 7 H ARG 7 -4.999 -3.099 -3.854 38 HA ARG 7 HA ARG 7 -4.765 -4.621 -6.320 39 1HB ARG 7 2HB ARG 7 -7.020 -2.778 -5.457 40 2HB ARG 7 1HB ARG 7 -7.132 -4.174 -6.517 41 1HG ARG 7 2HG ARG 7 -7.230 -5.649 -4.786 42 2HG ARG 7 1HG ARG 7 -6.059 -4.765 -3.816 43 1HD ARG 7 2HD ARG 7 -8.985 -4.027 -4.196 44 2HD ARG 7 1HD ARG 7 -8.240 -4.650 -2.713 45 1HH1 ARG 7 2HH1 ARG 7 -8.352 -3.052 -0.901 46 2HH1 ARG 7 1HH1 ARG 7 -9.346 -1.639 -0.786 47 1HH2 ARG 7 1HH2 ARG 7 -8.705 -0.601 -4.032 48 2HH2 ARG 7 2HH2 ARG 7 -9.545 -0.250 -2.559 49 H GLY 8 H GLY 8 -5.822 -1.260 -5.758 50 1HA GLY 8 2HA GLY 8 -4.028 -0.079 -7.647 51 2HA GLY 8 1HA GLY 8 -5.590 -0.355 -8.417 52 H ASP 9 H ASP 9 -5.310 0.388 -4.963 53 HA ASP 9 HA ASP 9 -6.741 2.965 -5.512 54 1HB ASP 9 2HB ASP 9 -6.832 0.811 -3.487 55 2HB ASP 9 1HB ASP 9 -6.982 2.441 -2.831 56 H CYS 10 H CYS 10 -5.969 4.887 -4.545 57 HA CYS 10 HA CYS 10 -3.953 5.154 -2.563 58 1HB CYS 10 2HB CYS 10 -3.009 4.456 -5.253 59 2HB CYS 10 1HB CYS 10 -2.309 5.969 -4.690 60 H TYR 11 H TYR 11 -6.369 6.402 -3.430 61 HA TYR 11 HA TYR 11 -5.613 9.194 -3.292 62 1HB TYR 11 2HB TYR 11 -6.472 9.779 -5.572 63 2HB TYR 11 1HB TYR 11 -5.041 8.754 -5.642 64 HD1 TYR 11 HD1 TYR 11 -8.653 8.954 -6.248 65 HD2 TYR 11 HD2 TYR 11 -5.224 6.368 -6.249 66 HE1 TYR 11 HE1 TYR 11 -9.921 7.274 -7.561 67 HE2 TYR 11 HE2 TYR 11 -6.490 4.688 -7.562 68 HH TYR 11 HH TYR 11 -9.149 4.177 -7.812 69 H CYS 12 H CYS 12 -7.851 10.461 -4.058 70 HA CYS 12 HA CYS 12 -9.990 9.074 -2.512 71 1HB CYS 12 2HB CYS 12 -9.164 11.898 -3.081 72 2HB CYS 12 1HB CYS 12 -10.866 11.594 -2.734 73 1HN NH2 13 1HT CYS 12 -12.014 8.634 -3.532 74 2HN NH2 13 2HT CYS 12 -12.345 8.979 -5.161 Start of MODEL 15 1 1H ACE 1 1HA ACE 1 -10.803 2.720 -1.092 2 2H ACE 1 2HA ACE 1 -12.023 3.719 -0.301 3 3H ACE 1 3HA ACE 1 -10.594 3.198 0.592 4 H CYS 2 H CYS 2 -10.061 5.424 1.049 5 HA CYS 2 HA CYS 2 -9.160 7.021 -1.317 6 1HB CYS 2 2HB CYS 2 -10.030 7.720 1.499 7 2HB CYS 2 1HB CYS 2 -9.333 8.903 0.395 8 H TYR 3 H TYR 3 -7.502 4.956 -0.470 9 HA TYR 3 HA TYR 3 -5.141 6.465 0.510 10 1HB TYR 3 2HB TYR 3 -6.576 4.210 1.853 11 2HB TYR 3 1HB TYR 3 -4.818 4.270 1.986 12 HD1 TYR 3 HD1 TYR 3 -3.794 6.600 2.638 13 HD2 TYR 3 HD2 TYR 3 -7.882 5.476 3.330 14 HE1 TYR 3 HE1 TYR 3 -3.983 8.358 4.375 15 HE2 TYR 3 HE2 TYR 3 -8.070 7.235 5.068 16 HH TYR 3 HH TYR 3 -6.516 8.487 6.591 17 H CYS 4 H CYS 4 -3.267 4.566 0.611 18 HA CYS 4 HA CYS 4 -3.155 3.560 -2.157 19 1HB CYS 4 2HB CYS 4 -1.263 4.057 0.102 20 2HB CYS 4 1HB CYS 4 -0.774 2.949 -1.184 21 H SER 5 H SER 5 -4.815 1.943 -1.840 22 HA SER 5 HA SER 5 -4.427 -0.252 0.029 23 1HB SER 5 2HB SER 5 -6.221 0.170 -2.365 24 2HB SER 5 1HB SER 5 -6.387 -1.157 -1.218 25 HG SER 5 HG SER 5 -6.999 0.237 0.320 26 H LEU 6 H LEU 6 -4.944 -2.508 -1.449 27 HA LEU 6 HA LEU 6 -2.357 -2.889 -2.867 28 1HB LEU 6 2HB LEU 6 -4.400 -4.680 -1.550 29 2HB LEU 6 1HB LEU 6 -3.067 -5.333 -2.504 30 HG LEU 6 HG LEU 6 -2.392 -3.291 -0.436 31 1HD1 LEU 6 1HD1 LEU 6 -3.862 -4.631 0.890 32 2HD1 LEU 6 2HD1 LEU 6 -2.235 -5.215 1.241 33 3HD1 LEU 6 3HD1 LEU 6 -3.282 -6.123 0.151 34 1HD2 LEU 6 1HD2 LEU 6 -1.152 -5.849 -1.493 35 2HD2 LEU 6 2HD2 LEU 6 -0.447 -4.892 -0.191 36 3HD2 LEU 6 3HD2 LEU 6 -0.616 -4.199 -1.803 37 H ARG 7 H ARG 7 -5.774 -2.722 -3.556 38 HA ARG 7 HA ARG 7 -5.711 -4.377 -5.943 39 1HB ARG 7 2HB ARG 7 -7.978 -3.798 -6.112 40 2HB ARG 7 1HB ARG 7 -7.678 -3.621 -4.389 41 1HG ARG 7 2HG ARG 7 -7.055 -1.105 -5.309 42 2HG ARG 7 1HG ARG 7 -8.355 -1.571 -6.407 43 1HD ARG 7 2HD ARG 7 -9.410 -0.527 -4.504 44 2HD ARG 7 1HD ARG 7 -9.668 -2.273 -4.308 45 1HH1 ARG 7 1HH2 ARG 7 -9.076 0.423 -1.800 46 2HH1 ARG 7 2HH2 ARG 7 -9.661 -0.524 -0.474 47 1HH2 ARG 7 2HH1 ARG 7 -8.557 -3.535 -1.795 48 2HH2 ARG 7 1HH1 ARG 7 -9.366 -2.766 -0.470 49 H GLY 8 H GLY 8 -4.547 -1.224 -5.276 50 1HA GLY 8 2HA GLY 8 -3.094 -0.316 -7.121 51 2HA GLY 8 1HA GLY 8 -4.454 -0.621 -8.198 52 H ASP 9 H ASP 9 -5.181 0.589 -4.990 53 HA ASP 9 HA ASP 9 -6.046 3.162 -6.242 54 1HB ASP 9 2HB ASP 9 -7.469 1.506 -4.792 55 2HB ASP 9 1HB ASP 9 -6.608 2.225 -3.430 56 H CYS 10 H CYS 10 -5.620 5.169 -4.923 57 HA CYS 10 HA CYS 10 -3.627 5.211 -2.816 58 1HB CYS 10 2HB CYS 10 -2.784 5.174 -5.630 59 2HB CYS 10 1HB CYS 10 -2.136 6.550 -4.744 60 H TYR 11 H TYR 11 -6.225 6.461 -3.712 61 HA TYR 11 HA TYR 11 -5.711 9.131 -2.737 62 1HB TYR 11 2HB TYR 11 -6.315 10.286 -4.872 63 2HB TYR 11 1HB TYR 11 -4.826 9.355 -5.024 64 HD1 TYR 11 HD1 TYR 11 -8.273 9.728 -6.134 65 HD2 TYR 11 HD2 TYR 11 -4.867 7.111 -6.150 66 HE1 TYR 11 HE1 TYR 11 -9.274 8.437 -8.001 67 HE2 TYR 11 HE2 TYR 11 -5.867 5.820 -8.017 68 HH TYR 11 HH TYR 11 -9.127 6.216 -8.984 69 H CYS 12 H CYS 12 -7.849 10.473 -3.048 70 HA CYS 12 HA CYS 12 -10.119 8.595 -2.569 71 1HB CYS 12 2HB CYS 12 -9.205 10.368 -0.894 72 2HB CYS 12 1HB CYS 12 -9.996 11.547 -1.934 73 1HN NH2 13 1HT CYS 12 -9.198 11.513 -4.439 74 2HN NH2 13 2HT CYS 12 -10.529 11.468 -5.492
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