NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
624363 | 6bx9 | 30385 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 CYS 1 1HT CYS 1 2.115 -5.367 -3.822 2 H2 CYS 1 2HT CYS 1 1.538 -4.320 -5.030 3 H3 CYS 1 3HT CYS 1 0.583 -4.655 -3.665 4 HA CYS 1 HA CYS 1 2.287 -2.536 -3.993 5 HB2 CYS 1 2HB CYS 1 1.025 -1.859 -2.248 6 HB3 CYS 1 1HB CYS 1 0.298 -3.466 -2.236 7 H CYS 2 H CYS 2 3.582 -2.224 -1.488 8 HA CYS 2 HA CYS 2 6.071 -3.511 -2.058 9 HB2 CYS 2 2HB CYS 2 5.638 -2.203 0.569 10 HB3 CYS 2 1HB CYS 2 6.983 -2.050 -0.559 11 H THR 3 H THR 3 4.050 -3.584 0.886 12 HA THR 3 HA THR 3 5.111 -6.301 1.416 13 HB THR 3 HB THR 3 5.127 -5.819 3.731 14 HG1 THR 3 1HG THR 3 3.806 -4.420 4.572 15 HG21 THR 3 1HG2 THR 3 5.955 -3.162 2.585 16 HG22 THR 3 2HG2 THR 3 6.842 -4.630 2.171 17 HG23 THR 3 3HG2 THR 3 6.732 -4.110 3.853 18 H ALA 4 H ALA 4 2.570 -4.430 2.974 19 HA ALA 4 HA ALA 4 0.472 -6.238 2.043 20 HB1 ALA 4 1HB ALA 4 0.371 -5.873 4.945 21 HB2 ALA 4 2HB ALA 4 1.763 -6.816 4.415 22 HB3 ALA 4 3HB ALA 4 0.134 -7.334 3.986 23 H LEU 5 H LEU 5 1.417 -3.582 4.166 24 HA LEU 5 HA LEU 5 -0.948 -2.329 4.707 25 HB2 LEU 5 2HB LEU 5 1.279 -0.593 3.743 26 HB3 LEU 5 1HB LEU 5 0.283 -0.444 5.192 27 HG LEU 5 HG LEU 5 2.577 -2.357 4.713 28 HD11 LEU 5 1HD1 LEU 5 3.363 -0.269 5.530 29 HD12 LEU 5 2HD1 LEU 5 3.249 -1.296 6.961 30 HD13 LEU 5 3HD1 LEU 5 1.997 -0.097 6.632 31 HD21 LEU 5 1HD2 LEU 5 1.819 -2.876 7.255 32 HD22 LEU 5 2HD2 LEU 5 1.236 -3.815 5.880 33 HD23 LEU 5 3HD2 LEU 5 0.240 -2.523 6.550 34 H CYS 6 H CYS 6 -2.518 -2.495 3.102 35 HA CYS 6 HA CYS 6 -2.027 -1.643 0.404 36 HB2 CYS 6 2HB CYS 6 -4.665 -2.095 1.824 37 HB3 CYS 6 1HB CYS 6 -4.428 -1.974 0.081 38 H SER 7 H SER 7 -1.474 0.264 2.602 39 HA SER 7 HA SER 7 -3.478 2.354 2.217 40 HB2 SER 7 2HB SER 7 -1.210 1.891 4.084 41 HB3 SER 7 1HB SER 7 -1.627 3.567 3.722 42 HG SER 7 HG SER 7 -3.690 3.189 4.448 43 H ARG 8 H ARG 8 -2.714 4.581 1.725 44 HA ARG 8 HA ARG 8 -1.216 4.581 -0.722 45 HB2 ARG 8 2HB ARG 8 -1.757 7.138 0.708 46 HB3 ARG 8 1HB ARG 8 -1.970 6.731 -0.998 47 HG2 ARG 8 2HG ARG 8 -3.744 5.817 1.291 48 HG3 ARG 8 1HG ARG 8 -4.156 7.026 0.072 49 HD2 ARG 8 2HD ARG 8 -4.181 5.406 -1.673 50 HD3 ARG 8 1HD ARG 8 -3.381 4.201 -0.672 51 HE ARG 8 HE ARG 8 -6.012 5.140 0.209 52 HH11 ARG 8 1HH1 ARG 8 -7.537 3.472 0.449 53 HH12 ARG 8 2HH1 ARG 8 -7.171 1.882 -0.135 54 HH21 ARG 8 1HH2 ARG 8 -4.024 2.749 -1.306 55 HH22 ARG 8 2HH2 ARG 8 -5.182 1.473 -1.130 56 H TYR 9 H TYR 9 0.160 3.693 1.731 57 HA TYR 9 HA TYR 9 2.337 5.693 1.806 58 HB2 TYR 9 2HB TYR 9 1.559 5.579 4.010 59 HB3 TYR 9 1HB TYR 9 1.230 3.846 3.903 60 HD1 TYR 9 1HD TYR 9 4.258 5.869 3.009 61 HD2 TYR 9 2HD TYR 9 2.599 2.747 5.447 62 HE1 TYR 9 1HE TYR 9 6.512 5.386 3.924 63 HE2 TYR 9 2HE TYR 9 4.852 2.263 6.362 64 HH TYR 9 HH TYR 9 7.562 4.357 5.768 65 H HIS 10 H HIS 10 1.417 2.454 1.087 66 HA HIS 10 HA HIS 10 4.257 1.753 0.616 67 HB2 HIS 10 2HB HIS 10 2.027 0.222 1.836 68 HB3 HIS 10 1HB HIS 10 3.087 -0.670 0.741 69 HD2 HIS 10 2HD HIS 10 4.956 2.092 2.676 70 HE1 HIS 10 1HE HIS 10 5.714 -1.528 4.711 71 HE2 HIS 10 2HE HIS 10 6.379 0.916 4.522 72 H CYS 11 H CYS 11 4.545 2.083 -1.518 73 HA CYS 11 HA CYS 11 4.383 1.759 -3.779 74 HB2 CYS 11 2HB CYS 11 2.613 -0.524 -2.905 75 HB3 CYS 11 1HB CYS 11 3.171 -0.277 -4.559 76 H LEU 12 H LEU 12 1.147 1.170 -2.414 77 HA LEU 12 HA LEU 12 -0.420 3.124 -2.677 78 HB2 LEU 12 2HB LEU 12 0.649 4.141 -4.574 79 HB3 LEU 12 1HB LEU 12 0.343 2.730 -5.577 80 HG LEU 12 HG LEU 12 -1.243 4.668 -5.882 81 HD11 LEU 12 1HD1 LEU 12 -2.762 3.177 -6.622 82 HD12 LEU 12 2HD1 LEU 12 -3.051 2.547 -5.003 83 HD13 LEU 12 3HD1 LEU 12 -1.695 1.942 -5.957 84 HD21 LEU 12 1HD2 LEU 12 -2.785 5.260 -4.227 85 HD22 LEU 12 2HD2 LEU 12 -1.305 5.019 -3.304 86 HD23 LEU 12 3HD2 LEU 12 -2.543 3.767 -3.328 87 HA PRO 13 HA PRO 13 -2.946 -0.352 -4.797 88 HB2 PRO 13 2HB PRO 13 -1.182 -2.672 -5.006 89 HB3 PRO 13 1HB PRO 13 -2.115 -1.864 -6.281 90 HG2 PRO 13 2HG PRO 13 0.588 -1.795 -6.153 91 HG3 PRO 13 1HG PRO 13 -0.389 -0.490 -6.854 92 HD2 PRO 13 2HD PRO 13 0.879 -0.639 -4.134 93 HD3 PRO 13 1HD PRO 13 0.792 0.735 -5.252 94 H CYS 14 H CYS 14 -3.031 -3.096 -4.077 95 HA CYS 14 HA CYS 14 -2.843 -2.916 -1.135 96 HB2 CYS 14 2HB CYS 14 -5.176 -2.950 -1.926 97 HB3 CYS 14 1HB CYS 14 -4.858 -4.462 -2.780 98 H CYS 15 H CYS 15 -1.847 -4.566 -0.049 99 HA CYS 15 HA CYS 15 -0.960 -6.868 -1.679 100 HB2 CYS 15 2HB CYS 15 1.085 -6.692 0.004 101 HB3 CYS 15 1HB CYS 15 1.050 -5.766 -1.499 Start of MODEL 2 1 H1 CYS 1 1HT CYS 1 2.010 -3.351 -5.296 2 H2 CYS 1 2HT CYS 1 0.584 -3.939 -4.586 3 H3 CYS 1 3HT CYS 1 2.004 -4.869 -4.542 4 HA CYS 1 HA CYS 1 1.943 -2.193 -3.312 5 HB2 CYS 1 2HB CYS 1 1.563 -4.217 -1.331 6 HB3 CYS 1 1HB CYS 1 0.470 -2.889 -1.745 7 H CYS 2 H CYS 2 3.495 -2.404 -1.320 8 HA CYS 2 HA CYS 2 5.876 -3.801 -2.305 9 HB2 CYS 2 2HB CYS 2 5.563 -1.614 -0.242 10 HB3 CYS 2 1HB CYS 2 7.088 -2.301 -0.777 11 H THR 3 H THR 3 3.639 -3.729 0.371 12 HA THR 3 HA THR 3 5.009 -6.074 1.502 13 HB THR 3 HB THR 3 4.883 -5.235 3.742 14 HG1 THR 3 1HG THR 3 4.073 -3.025 4.002 15 HG21 THR 3 1HG2 THR 3 5.874 -2.958 2.010 16 HG22 THR 3 2HG2 THR 3 6.780 -4.446 2.289 17 HG23 THR 3 3HG2 THR 3 6.414 -3.369 3.638 18 H ALA 4 H ALA 4 2.541 -4.446 3.241 19 HA ALA 4 HA ALA 4 0.427 -6.174 2.186 20 HB1 ALA 4 1HB ALA 4 0.585 -7.543 3.966 21 HB2 ALA 4 2HB ALA 4 -0.014 -6.193 4.930 22 HB3 ALA 4 3HB ALA 4 1.721 -6.470 4.778 23 H LEU 5 H LEU 5 1.243 -3.712 4.605 24 HA LEU 5 HA LEU 5 -1.078 -2.523 5.211 25 HB2 LEU 5 2HB LEU 5 0.443 -0.304 4.488 26 HB3 LEU 5 1HB LEU 5 0.452 -1.105 6.059 27 HG LEU 5 HG LEU 5 2.143 -2.146 3.800 28 HD11 LEU 5 1HD1 LEU 5 2.646 0.284 4.120 29 HD12 LEU 5 2HD1 LEU 5 3.996 -0.758 4.572 30 HD13 LEU 5 3HD1 LEU 5 2.977 -0.044 5.821 31 HD21 LEU 5 1HD2 LEU 5 1.597 -3.184 6.230 32 HD22 LEU 5 2HD2 LEU 5 2.956 -2.150 6.667 33 HD23 LEU 5 3HD2 LEU 5 3.159 -3.403 5.442 34 H CYS 6 H CYS 6 -2.718 -2.759 3.664 35 HA CYS 6 HA CYS 6 -2.435 -1.916 0.973 36 HB2 CYS 6 2HB CYS 6 -4.664 -2.786 2.708 37 HB3 CYS 6 1HB CYS 6 -5.102 -1.781 1.324 38 H SER 7 H SER 7 -1.473 0.027 2.795 39 HA SER 7 HA SER 7 -3.387 2.229 2.684 40 HB2 SER 7 2HB SER 7 -1.179 1.523 4.374 41 HB3 SER 7 1HB SER 7 -0.900 3.119 3.678 42 HG SER 7 HG SER 7 -2.733 3.847 4.588 43 H ARG 8 H ARG 8 -2.712 4.329 1.861 44 HA ARG 8 HA ARG 8 -1.601 4.130 -0.768 45 HB2 ARG 8 2HB ARG 8 -2.122 6.612 0.894 46 HB3 ARG 8 1HB ARG 8 -1.907 6.545 -0.859 47 HG2 ARG 8 2HG ARG 8 -3.960 4.681 0.020 48 HG3 ARG 8 1HG ARG 8 -4.333 6.331 0.531 49 HD2 ARG 8 2HD ARG 8 -3.804 7.054 -1.853 50 HD3 ARG 8 1HD ARG 8 -3.784 5.345 -2.276 51 HE ARG 8 HE ARG 8 -6.124 5.240 -1.786 52 HH11 ARG 8 1HH1 ARG 8 -8.110 6.330 -1.906 53 HH12 ARG 8 2HH1 ARG 8 -8.151 8.059 -1.816 54 HH21 ARG 8 1HH2 ARG 8 -4.718 8.395 -1.487 55 HH22 ARG 8 2HH2 ARG 8 -6.233 9.224 -1.580 56 H TYR 9 H TYR 9 -0.045 3.527 1.822 57 HA TYR 9 HA TYR 9 2.204 5.383 1.617 58 HB2 TYR 9 2HB TYR 9 2.016 2.934 3.365 59 HB3 TYR 9 1HB TYR 9 3.012 4.377 3.606 60 HD1 TYR 9 1HD TYR 9 1.234 3.307 5.739 61 HD2 TYR 9 2HD TYR 9 0.416 6.112 2.585 62 HE1 TYR 9 1HE TYR 9 -0.572 4.320 7.102 63 HE2 TYR 9 2HE TYR 9 -1.387 7.120 3.950 64 HH TYR 9 HH TYR 9 -2.097 5.925 7.236 65 H HIS 10 H HIS 10 1.545 1.916 1.280 66 HA HIS 10 HA HIS 10 4.251 1.418 0.360 67 HB2 HIS 10 2HB HIS 10 3.590 -0.904 0.288 68 HB3 HIS 10 1HB HIS 10 3.028 -0.180 1.798 69 HD2 HIS 10 2HD HIS 10 1.243 -2.648 0.894 70 HE1 HIS 10 1HE HIS 10 -1.440 0.146 -0.768 71 HE2 HIS 10 2HE HIS 10 -1.160 -2.275 -0.049 72 H CYS 11 H CYS 11 4.576 2.394 -1.566 73 HA CYS 11 HA CYS 11 4.581 2.722 -3.812 74 HB2 CYS 11 2HB CYS 11 3.424 0.443 -4.924 75 HB3 CYS 11 1HB CYS 11 5.132 0.720 -4.611 76 H LEU 12 H LEU 12 1.476 1.739 -2.497 77 HA LEU 12 HA LEU 12 -0.349 3.365 -2.940 78 HB2 LEU 12 2HB LEU 12 0.685 4.385 -4.896 79 HB3 LEU 12 1HB LEU 12 0.464 2.900 -5.818 80 HG LEU 12 HG LEU 12 -1.262 4.732 -6.172 81 HD11 LEU 12 1HD1 LEU 12 -2.597 3.086 -6.926 82 HD12 LEU 12 2HD1 LEU 12 -2.921 2.504 -5.297 83 HD13 LEU 12 3HD1 LEU 12 -1.486 1.953 -6.164 84 HD21 LEU 12 1HD2 LEU 12 -2.426 3.755 -3.571 85 HD22 LEU 12 2HD2 LEU 12 -2.906 5.148 -4.532 86 HD23 LEU 12 3HD2 LEU 12 -1.386 5.175 -3.642 87 HA PRO 13 HA PRO 13 -2.066 -0.577 -5.391 88 HB2 PRO 13 2HB PRO 13 -0.107 -2.463 -4.163 89 HB3 PRO 13 1HB PRO 13 -0.852 -2.493 -5.775 90 HG2 PRO 13 2HG PRO 13 1.674 -1.739 -5.448 91 HG3 PRO 13 1HG PRO 13 0.621 -0.944 -6.632 92 HD2 PRO 13 2HD PRO 13 1.536 0.044 -3.956 93 HD3 PRO 13 1HD PRO 13 1.237 0.953 -5.454 94 H CYS 14 H CYS 14 -1.937 -3.108 -3.770 95 HA CYS 14 HA CYS 14 -2.721 -2.407 -1.091 96 HB2 CYS 14 2HB CYS 14 -4.742 -1.696 -2.172 97 HB3 CYS 14 1HB CYS 14 -4.814 -3.180 -3.124 98 H CYS 15 H CYS 15 -1.796 -4.042 0.015 99 HA CYS 15 HA CYS 15 -2.204 -6.782 -1.016 100 HB2 CYS 15 2HB CYS 15 0.243 -5.497 0.137 101 HB3 CYS 15 1HB CYS 15 -0.015 -7.236 0.342 Start of MODEL 3 1 H1 CYS 1 1HT CYS 1 1.783 -5.484 -4.300 2 H2 CYS 1 2HT CYS 1 0.615 -5.375 -3.072 3 H3 CYS 1 3HT CYS 1 2.265 -5.433 -2.675 4 HA CYS 1 HA CYS 1 1.411 -3.279 -4.432 5 HB2 CYS 1 2HB CYS 1 0.171 -2.112 -2.902 6 HB3 CYS 1 1HB CYS 1 -0.165 -3.723 -2.271 7 H CYS 2 H CYS 2 2.935 -4.123 -1.336 8 HA CYS 2 HA CYS 2 5.531 -3.211 -2.229 9 HB2 CYS 2 2HB CYS 2 3.796 -1.351 -0.970 10 HB3 CYS 2 1HB CYS 2 5.001 -1.801 0.226 11 H THR 3 H THR 3 3.472 -3.999 0.523 12 HA THR 3 HA THR 3 5.349 -6.066 1.415 13 HB THR 3 HB THR 3 5.453 -5.257 3.667 14 HG1 THR 3 1HG THR 3 3.831 -4.144 4.361 15 HG21 THR 3 1HG2 THR 3 6.760 -3.311 3.405 16 HG22 THR 3 2HG2 THR 3 5.792 -2.738 2.047 17 HG23 THR 3 3HG2 THR 3 6.879 -4.111 1.838 18 H ALA 4 H ALA 4 2.677 -4.368 2.908 19 HA ALA 4 HA ALA 4 0.789 -6.518 2.454 20 HB1 ALA 4 1HB ALA 4 1.712 -7.426 4.430 21 HB2 ALA 4 2HB ALA 4 0.296 -6.528 4.980 22 HB3 ALA 4 3HB ALA 4 1.908 -5.834 5.165 23 H LEU 5 H LEU 5 1.369 -3.760 4.595 24 HA LEU 5 HA LEU 5 -1.072 -2.688 4.951 25 HB2 LEU 5 2HB LEU 5 1.061 -0.791 4.037 26 HB3 LEU 5 1HB LEU 5 -0.064 -0.646 5.388 27 HG LEU 5 HG LEU 5 2.369 -2.442 5.217 28 HD11 LEU 5 1HD1 LEU 5 3.270 -1.086 6.912 29 HD12 LEU 5 2HD1 LEU 5 1.692 -0.442 7.364 30 HD13 LEU 5 3HD1 LEU 5 2.462 0.081 5.866 31 HD21 LEU 5 1HD2 LEU 5 0.768 -3.788 6.328 32 HD22 LEU 5 2HD2 LEU 5 0.029 -2.401 7.125 33 HD23 LEU 5 3HD2 LEU 5 1.612 -2.975 7.645 34 H CYS 6 H CYS 6 -2.701 -2.571 3.540 35 HA CYS 6 HA CYS 6 -2.221 -1.928 0.747 36 HB2 CYS 6 2HB CYS 6 -4.614 -2.753 2.365 37 HB3 CYS 6 1HB CYS 6 -4.839 -2.041 0.768 38 H SER 7 H SER 7 -1.419 0.108 2.451 39 HA SER 7 HA SER 7 -3.532 2.118 2.477 40 HB2 SER 7 2HB SER 7 -1.016 3.209 3.238 41 HB3 SER 7 1HB SER 7 -2.423 2.871 4.249 42 HG SER 7 HG SER 7 -0.743 1.647 5.020 43 H ARG 8 H ARG 8 -2.092 4.418 2.107 44 HA ARG 8 HA ARG 8 -1.672 4.355 -0.800 45 HB2 ARG 8 2HB ARG 8 -2.257 6.608 1.132 46 HB3 ARG 8 1HB ARG 8 -1.896 6.855 -0.580 47 HG2 ARG 8 2HG ARG 8 -4.077 4.968 0.318 48 HG3 ARG 8 1HG ARG 8 -4.384 6.692 0.085 49 HD2 ARG 8 2HD ARG 8 -2.915 5.733 -2.174 50 HD3 ARG 8 1HD ARG 8 -4.271 4.643 -1.899 51 HE ARG 8 HE ARG 8 -5.083 7.386 -1.759 52 HH11 ARG 8 1HH1 ARG 8 -6.325 8.172 -3.492 53 HH12 ARG 8 2HH1 ARG 8 -6.358 7.304 -4.990 54 HH21 ARG 8 1HH2 ARG 8 -4.221 4.803 -3.895 55 HH22 ARG 8 2HH2 ARG 8 -5.169 5.397 -5.218 56 H TYR 9 H TYR 9 0.202 4.088 1.882 57 HA TYR 9 HA TYR 9 2.354 5.780 0.794 58 HB2 TYR 9 2HB TYR 9 3.366 4.829 3.136 59 HB3 TYR 9 1HB TYR 9 2.497 6.356 2.970 60 HD1 TYR 9 1HD TYR 9 0.017 6.424 3.437 61 HD2 TYR 9 2HD TYR 9 2.446 3.004 4.369 62 HE1 TYR 9 1HE TYR 9 -1.726 5.609 4.999 63 HE2 TYR 9 2HE TYR 9 0.699 2.190 5.927 64 HH TYR 9 HH TYR 9 -1.221 2.679 6.950 65 H HIS 10 H HIS 10 1.376 2.490 1.262 66 HA HIS 10 HA HIS 10 4.082 1.492 0.782 67 HB2 HIS 10 2HB HIS 10 1.635 0.408 1.898 68 HB3 HIS 10 1HB HIS 10 2.295 -0.660 0.657 69 HD2 HIS 10 2HD HIS 10 5.538 -0.017 1.382 70 HE1 HIS 10 1HE HIS 10 4.499 -1.601 5.154 71 HE2 HIS 10 2HE HIS 10 6.435 -1.028 3.614 72 H CYS 11 H CYS 11 4.539 2.148 -1.296 73 HA CYS 11 HA CYS 11 4.670 1.939 -3.568 74 HB2 CYS 11 2HB CYS 11 3.144 -0.528 -2.841 75 HB3 CYS 11 1HB CYS 11 3.291 -0.077 -4.532 76 H LEU 12 H LEU 12 1.401 1.547 -2.288 77 HA LEU 12 HA LEU 12 -0.134 3.425 -2.767 78 HB2 LEU 12 2HB LEU 12 1.090 4.295 -4.683 79 HB3 LEU 12 1HB LEU 12 0.678 2.870 -5.631 80 HG LEU 12 HG LEU 12 -0.755 4.934 -6.003 81 HD11 LEU 12 1HD1 LEU 12 -2.727 2.965 -5.146 82 HD12 LEU 12 2HD1 LEU 12 -1.385 2.227 -6.023 83 HD13 LEU 12 3HD1 LEU 12 -2.327 3.515 -6.771 84 HD21 LEU 12 1HD2 LEU 12 -2.344 5.588 -4.388 85 HD22 LEU 12 2HD2 LEU 12 -0.859 5.369 -3.463 86 HD23 LEU 12 3HD2 LEU 12 -2.107 4.125 -3.436 87 HA PRO 13 HA PRO 13 -2.613 -0.101 -4.875 88 HB2 PRO 13 2HB PRO 13 -0.924 -2.475 -4.872 89 HB3 PRO 13 1HB PRO 13 -1.726 -1.681 -6.240 90 HG2 PRO 13 2HG PRO 13 0.965 -1.710 -5.883 91 HG3 PRO 13 1HG PRO 13 0.097 -0.432 -6.751 92 HD2 PRO 13 2HD PRO 13 1.175 -0.407 -3.944 93 HD3 PRO 13 1HD PRO 13 1.153 0.886 -5.163 94 H CYS 14 H CYS 14 -3.070 -2.657 -4.099 95 HA CYS 14 HA CYS 14 -3.057 -2.492 -1.150 96 HB2 CYS 14 2HB CYS 14 -5.303 -2.458 -2.054 97 HB3 CYS 14 1HB CYS 14 -4.965 -3.885 -3.040 98 H CYS 15 H CYS 15 -1.658 -3.843 -0.178 99 HA CYS 15 HA CYS 15 -0.886 -6.296 -1.623 100 HB2 CYS 15 2HB CYS 15 0.924 -6.119 0.378 101 HB3 CYS 15 1HB CYS 15 1.139 -5.361 -1.195 Start of MODEL 4 1 H1 CYS 1 1HT CYS 1 2.297 -4.934 -4.549 2 H2 CYS 1 2HT CYS 1 0.880 -4.023 -4.767 3 H3 CYS 1 3HT CYS 1 1.041 -5.039 -3.415 4 HA CYS 1 HA CYS 1 2.144 -2.385 -3.898 5 HB2 CYS 1 2HB CYS 1 1.315 -1.985 -1.788 6 HB3 CYS 1 1HB CYS 1 0.306 -3.379 -2.182 7 H CYS 2 H CYS 2 3.501 -2.468 -1.302 8 HA CYS 2 HA CYS 2 6.036 -3.621 -2.210 9 HB2 CYS 2 2HB CYS 2 6.142 -2.242 0.335 10 HB3 CYS 2 1HB CYS 2 6.964 -1.857 -1.178 11 H THR 3 H THR 3 3.720 -3.812 0.444 12 HA THR 3 HA THR 3 4.948 -6.360 1.270 13 HB THR 3 HB THR 3 4.817 -5.748 3.603 14 HG1 THR 3 1HG THR 3 3.870 -3.935 4.260 15 HG21 THR 3 1HG2 THR 3 6.616 -4.204 3.689 16 HG22 THR 3 2HG2 THR 3 6.094 -3.394 2.211 17 HG23 THR 3 3HG2 THR 3 6.793 -5.010 2.132 18 H ALA 4 H ALA 4 2.599 -4.683 3.145 19 HA ALA 4 HA ALA 4 0.409 -6.386 2.150 20 HB1 ALA 4 1HB ALA 4 1.404 -7.319 4.254 21 HB2 ALA 4 2HB ALA 4 -0.289 -6.850 4.413 22 HB3 ALA 4 3HB ALA 4 0.979 -5.810 5.062 23 H LEU 5 H LEU 5 1.262 -3.756 4.341 24 HA LEU 5 HA LEU 5 -1.042 -2.414 4.719 25 HB2 LEU 5 2HB LEU 5 0.910 -0.446 3.985 26 HB3 LEU 5 1HB LEU 5 0.367 -0.917 5.597 27 HG LEU 5 HG LEU 5 2.432 -2.447 3.996 28 HD11 LEU 5 1HD1 LEU 5 4.114 -1.407 5.389 29 HD12 LEU 5 2HD1 LEU 5 2.882 -0.577 6.338 30 HD13 LEU 5 3HD1 LEU 5 3.153 -0.122 4.656 31 HD21 LEU 5 1HD2 LEU 5 2.375 -3.959 5.682 32 HD22 LEU 5 2HD2 LEU 5 0.874 -3.186 6.190 33 HD23 LEU 5 3HD2 LEU 5 2.405 -2.693 6.911 34 H CYS 6 H CYS 6 -2.634 -2.059 3.308 35 HA CYS 6 HA CYS 6 -2.017 -1.298 0.556 36 HB2 CYS 6 2HB CYS 6 -4.649 -1.865 1.941 37 HB3 CYS 6 1HB CYS 6 -4.482 -1.471 0.231 38 H SER 7 H SER 7 -1.377 0.485 2.728 39 HA SER 7 HA SER 7 -3.351 2.631 2.543 40 HB2 SER 7 2HB SER 7 -2.617 2.746 4.687 41 HB3 SER 7 1HB SER 7 -1.085 1.956 4.309 42 HG SER 7 HG SER 7 -0.916 4.217 4.876 43 H ARG 8 H ARG 8 -2.691 4.815 1.987 44 HA ARG 8 HA ARG 8 -1.214 4.904 -0.459 45 HB2 ARG 8 2HB ARG 8 -3.138 6.480 0.605 46 HB3 ARG 8 1HB ARG 8 -1.711 7.420 1.051 47 HG2 ARG 8 2HG ARG 8 -1.113 7.819 -1.168 48 HG3 ARG 8 1HG ARG 8 -1.976 6.400 -1.769 49 HD2 ARG 8 2HD ARG 8 -3.252 8.336 -2.409 50 HD3 ARG 8 1HD ARG 8 -4.128 7.524 -1.118 51 HE ARG 8 HE ARG 8 -3.410 9.264 0.389 52 HH11 ARG 8 1HH1 ARG 8 -3.101 11.501 0.599 53 HH12 ARG 8 2HH1 ARG 8 -2.650 12.443 -0.783 54 HH21 ARG 8 1HH2 ARG 8 -2.604 9.745 -2.954 55 HH22 ARG 8 2HH2 ARG 8 -2.372 11.452 -2.786 56 H TYR 9 H TYR 9 0.360 3.785 1.524 57 HA TYR 9 HA TYR 9 2.499 5.797 1.773 58 HB2 TYR 9 2HB TYR 9 1.968 5.766 3.990 59 HB3 TYR 9 1HB TYR 9 1.178 4.192 3.886 60 HD1 TYR 9 1HD TYR 9 4.627 5.624 3.414 61 HD2 TYR 9 2HD TYR 9 2.212 2.450 5.008 62 HE1 TYR 9 1HE TYR 9 6.656 4.546 4.346 63 HE2 TYR 9 2HE TYR 9 4.241 1.372 5.939 64 HH TYR 9 HH TYR 9 7.378 2.969 5.838 65 H HIS 10 H HIS 10 1.529 2.451 1.363 66 HA HIS 10 HA HIS 10 4.327 1.796 0.669 67 HB2 HIS 10 2HB HIS 10 2.246 0.270 2.125 68 HB3 HIS 10 1HB HIS 10 3.187 -0.645 0.943 69 HD2 HIS 10 2HD HIS 10 4.993 2.243 2.871 70 HE1 HIS 10 1HE HIS 10 6.451 -1.424 4.370 71 HE2 HIS 10 2HE HIS 10 6.766 1.096 4.407 72 H CYS 11 H CYS 11 4.100 2.557 -1.453 73 HA CYS 11 HA CYS 11 3.786 2.270 -3.696 74 HB2 CYS 11 2HB CYS 11 2.659 -0.438 -2.959 75 HB3 CYS 11 1HB CYS 11 3.283 0.061 -4.535 76 H LEU 12 H LEU 12 0.970 0.563 -2.312 77 HA LEU 12 HA LEU 12 -1.158 1.778 -2.094 78 HB2 LEU 12 2HB LEU 12 -0.469 3.723 -3.407 79 HB3 LEU 12 1HB LEU 12 -0.512 2.757 -4.882 80 HG LEU 12 HG LEU 12 -2.925 2.282 -4.449 81 HD11 LEU 12 1HD1 LEU 12 -3.570 2.611 -2.299 82 HD12 LEU 12 2HD1 LEU 12 -3.708 4.309 -2.752 83 HD13 LEU 12 3HD1 LEU 12 -2.237 3.719 -1.981 84 HD21 LEU 12 1HD2 LEU 12 -2.390 5.260 -4.463 85 HD22 LEU 12 2HD2 LEU 12 -3.693 4.389 -5.271 86 HD23 LEU 12 3HD2 LEU 12 -2.035 4.234 -5.852 87 HA PRO 13 HA PRO 13 -2.302 -0.972 -6.117 88 HB2 PRO 13 2HB PRO 13 -0.059 -2.860 -5.554 89 HB3 PRO 13 1HB PRO 13 -0.792 -2.407 -7.106 90 HG2 PRO 13 2HG PRO 13 1.584 -1.460 -6.274 91 HG3 PRO 13 1HG PRO 13 0.484 -0.540 -7.315 92 HD2 PRO 13 2HD PRO 13 1.174 -0.099 -4.490 93 HD3 PRO 13 1HD PRO 13 0.488 1.035 -5.666 94 H CYS 14 H CYS 14 -1.391 -1.344 -2.903 95 HA CYS 14 HA CYS 14 -2.260 -2.518 -1.141 96 HB2 CYS 14 2HB CYS 14 -4.449 -1.932 -2.002 97 HB3 CYS 14 1HB CYS 14 -4.377 -3.261 -3.161 98 H CYS 15 H CYS 15 -1.968 -4.513 -0.194 99 HA CYS 15 HA CYS 15 -1.294 -6.726 -2.033 100 HB2 CYS 15 2HB CYS 15 0.343 -7.140 0.135 101 HB3 CYS 15 1HB CYS 15 0.842 -6.392 -1.387 Start of MODEL 5 1 H1 CYS 1 1HT CYS 1 2.678 -4.966 -4.808 2 H2 CYS 1 2HT CYS 1 1.022 -4.598 -4.713 3 H3 CYS 1 3HT CYS 1 1.778 -5.453 -3.455 4 HA CYS 1 HA CYS 1 2.026 -2.597 -4.158 5 HB2 CYS 1 2HB CYS 1 1.434 -2.269 -1.858 6 HB3 CYS 1 1HB CYS 1 0.333 -3.509 -2.473 7 H CYS 2 H CYS 2 3.251 -2.543 -1.352 8 HA CYS 2 HA CYS 2 6.026 -3.077 -2.214 9 HB2 CYS 2 2HB CYS 2 4.743 -0.954 -0.567 10 HB3 CYS 2 1HB CYS 2 6.365 -1.467 -0.105 11 H THR 3 H THR 3 3.661 -3.463 0.345 12 HA THR 3 HA THR 3 5.263 -5.650 1.487 13 HB THR 3 HB THR 3 4.847 -4.853 3.757 14 HG1 THR 3 1HG THR 3 4.142 -2.372 3.395 15 HG21 THR 3 1HG2 THR 3 6.670 -3.781 1.970 16 HG22 THR 3 2HG2 THR 3 6.703 -3.558 3.718 17 HG23 THR 3 3HG2 THR 3 5.932 -2.350 2.690 18 H ALA 4 H ALA 4 2.736 -4.366 3.310 19 HA ALA 4 HA ALA 4 0.770 -6.271 2.248 20 HB1 ALA 4 1HB ALA 4 1.803 -5.983 5.032 21 HB2 ALA 4 2HB ALA 4 1.374 -7.444 4.143 22 HB3 ALA 4 3HB ALA 4 0.107 -6.406 4.796 23 H LEU 5 H LEU 5 1.287 -3.663 4.554 24 HA LEU 5 HA LEU 5 -1.083 -2.574 5.071 25 HB2 LEU 5 2HB LEU 5 0.835 -0.574 4.013 26 HB3 LEU 5 1HB LEU 5 0.025 -0.642 5.579 27 HG LEU 5 HG LEU 5 2.403 -2.299 4.693 28 HD11 LEU 5 1HD1 LEU 5 2.277 0.253 5.775 29 HD12 LEU 5 2HD1 LEU 5 3.675 -0.819 5.832 30 HD13 LEU 5 3HD1 LEU 5 2.544 -0.771 7.184 31 HD21 LEU 5 1HD2 LEU 5 1.633 -3.841 6.169 32 HD22 LEU 5 2HD2 LEU 5 0.358 -2.760 6.729 33 HD23 LEU 5 3HD2 LEU 5 1.971 -2.659 7.432 34 H CYS 6 H CYS 6 -2.778 -2.724 3.634 35 HA CYS 6 HA CYS 6 -2.499 -1.956 0.890 36 HB2 CYS 6 2HB CYS 6 -4.794 -2.740 2.644 37 HB3 CYS 6 1HB CYS 6 -5.119 -1.967 1.090 38 H SER 7 H SER 7 -1.541 0.042 2.574 39 HA SER 7 HA SER 7 -3.559 2.134 2.662 40 HB2 SER 7 2HB SER 7 -0.705 2.615 3.350 41 HB3 SER 7 1HB SER 7 -2.169 3.237 4.108 42 HG SER 7 HG SER 7 -1.203 0.569 4.219 43 H ARG 8 H ARG 8 -2.000 4.342 2.300 44 HA ARG 8 HA ARG 8 -1.514 4.295 -0.610 45 HB2 ARG 8 2HB ARG 8 -3.276 5.841 0.039 46 HB3 ARG 8 1HB ARG 8 -2.253 6.542 1.291 47 HG2 ARG 8 2HG ARG 8 -2.493 7.826 -0.941 48 HG3 ARG 8 1HG ARG 8 -0.873 7.634 -0.280 49 HD2 ARG 8 2HD ARG 8 -0.449 5.756 -1.787 50 HD3 ARG 8 1HD ARG 8 -2.110 5.816 -2.367 51 HE ARG 8 HE ARG 8 -1.585 7.822 -3.534 52 HH11 ARG 8 1HH1 ARG 8 -0.007 9.046 -4.622 53 HH12 ARG 8 2HH1 ARG 8 1.665 8.851 -4.211 54 HH21 ARG 8 1HH2 ARG 8 1.071 6.464 -1.774 55 HH22 ARG 8 2HH2 ARG 8 2.273 7.390 -2.605 56 H TYR 9 H TYR 9 0.205 3.538 1.753 57 HA TYR 9 HA TYR 9 2.451 5.397 1.276 58 HB2 TYR 9 2HB TYR 9 2.244 5.625 3.532 59 HB3 TYR 9 1HB TYR 9 1.379 4.096 3.709 60 HD1 TYR 9 1HD TYR 9 4.782 5.263 2.628 61 HD2 TYR 9 2HD TYR 9 2.487 2.424 4.895 62 HE1 TYR 9 1HE TYR 9 6.879 4.178 3.388 63 HE2 TYR 9 2HE TYR 9 4.587 1.339 5.652 64 HH TYR 9 HH TYR 9 7.771 2.559 4.600 65 H HIS 10 H HIS 10 1.310 2.148 1.012 66 HA HIS 10 HA HIS 10 4.070 1.168 0.613 67 HB2 HIS 10 2HB HIS 10 3.276 -1.015 1.025 68 HB3 HIS 10 1HB HIS 10 2.420 -0.001 2.188 69 HD2 HIS 10 2HD HIS 10 0.029 1.105 0.224 70 HE1 HIS 10 1HE HIS 10 -0.806 -2.975 -0.460 71 HE2 HIS 10 2HE HIS 10 -1.740 -0.620 -0.625 72 H CYS 11 H CYS 11 4.624 1.700 -1.436 73 HA CYS 11 HA CYS 11 4.763 1.521 -3.712 74 HB2 CYS 11 2HB CYS 11 3.137 -0.845 -2.950 75 HB3 CYS 11 1HB CYS 11 3.152 -0.388 -4.654 76 H LEU 12 H LEU 12 1.424 1.327 -2.555 77 HA LEU 12 HA LEU 12 0.080 3.376 -3.115 78 HB2 LEU 12 2HB LEU 12 1.354 4.049 -5.052 79 HB3 LEU 12 1HB LEU 12 0.915 2.578 -5.913 80 HG LEU 12 HG LEU 12 -0.412 4.651 -6.494 81 HD11 LEU 12 1HD1 LEU 12 -2.061 3.272 -7.167 82 HD12 LEU 12 2HD1 LEU 12 -2.503 2.865 -5.512 83 HD13 LEU 12 3HD1 LEU 12 -1.193 1.998 -6.314 84 HD21 LEU 12 1HD2 LEU 12 -1.877 4.166 -3.914 85 HD22 LEU 12 2HD2 LEU 12 -1.953 5.566 -4.980 86 HD23 LEU 12 3HD2 LEU 12 -0.521 5.288 -3.993 87 HA PRO 13 HA PRO 13 -2.657 -0.065 -5.030 88 HB2 PRO 13 2HB PRO 13 -1.173 -2.565 -4.867 89 HB3 PRO 13 1HB PRO 13 -1.881 -1.783 -6.295 90 HG2 PRO 13 2HG PRO 13 0.796 -2.024 -5.873 91 HG3 PRO 13 1HG PRO 13 0.056 -0.736 -6.840 92 HD2 PRO 13 2HD PRO 13 1.074 -0.621 -4.014 93 HD3 PRO 13 1HD PRO 13 1.194 0.594 -5.306 94 H CYS 14 H CYS 14 -2.909 -2.772 -4.039 95 HA CYS 14 HA CYS 14 -2.823 -2.387 -1.126 96 HB2 CYS 14 2HB CYS 14 -5.060 -1.862 -1.469 97 HB3 CYS 14 1HB CYS 14 -5.212 -2.972 -2.833 98 H CYS 15 H CYS 15 -1.995 -4.107 -0.064 99 HA CYS 15 HA CYS 15 -1.677 -6.601 -1.595 100 HB2 CYS 15 2HB CYS 15 -0.181 -5.302 0.619 101 HB3 CYS 15 1HB CYS 15 -0.196 -7.071 0.561 Start of MODEL 6 1 H1 CYS 1 1HT CYS 1 2.184 -4.906 -4.843 2 H2 CYS 1 2HT CYS 1 2.232 -3.271 -5.303 3 H3 CYS 1 3HT CYS 1 0.755 -3.994 -4.875 4 HA CYS 1 HA CYS 1 2.153 -2.504 -3.197 5 HB2 CYS 1 2HB CYS 1 1.068 -4.319 -1.469 6 HB3 CYS 1 1HB CYS 1 0.129 -3.081 -2.311 7 H CYS 2 H CYS 2 3.974 -2.557 -2.107 8 HA CYS 2 HA CYS 2 5.949 -4.486 -2.473 9 HB2 CYS 2 2HB CYS 2 5.891 -2.688 -0.070 10 HB3 CYS 2 1HB CYS 2 7.267 -3.179 -1.058 11 H THR 3 H THR 3 4.512 -3.737 0.692 12 HA THR 3 HA THR 3 5.062 -6.497 1.528 13 HB THR 3 HB THR 3 4.881 -5.721 3.756 14 HG1 THR 3 1HG THR 3 3.822 -3.314 2.700 15 HG21 THR 3 1HG2 THR 3 6.180 -3.689 1.939 16 HG22 THR 3 2HG2 THR 3 6.953 -4.980 2.856 17 HG23 THR 3 3HG2 THR 3 6.291 -3.578 3.696 18 H ALA 4 H ALA 4 2.471 -4.239 2.417 19 HA ALA 4 HA ALA 4 0.361 -5.874 1.374 20 HB1 ALA 4 1HB ALA 4 0.702 -5.884 4.376 21 HB2 ALA 4 2HB ALA 4 1.100 -7.249 3.332 22 HB3 ALA 4 3HB ALA 4 -0.567 -6.685 3.449 23 H LEU 5 H LEU 5 1.331 -3.540 3.824 24 HA LEU 5 HA LEU 5 -0.911 -2.204 4.458 25 HB2 LEU 5 2HB LEU 5 1.164 -0.331 3.557 26 HB3 LEU 5 1HB LEU 5 0.453 -0.546 5.156 27 HG LEU 5 HG LEU 5 2.581 -2.296 3.898 28 HD11 LEU 5 1HD1 LEU 5 2.678 -0.412 6.273 29 HD12 LEU 5 2HD1 LEU 5 3.389 -0.094 4.692 30 HD13 LEU 5 3HD1 LEU 5 4.012 -1.407 5.690 31 HD21 LEU 5 1HD2 LEU 5 2.303 -2.775 6.678 32 HD22 LEU 5 2HD2 LEU 5 1.909 -3.879 5.362 33 HD23 LEU 5 3HD2 LEU 5 0.673 -2.800 6.006 34 H CYS 6 H CYS 6 -2.485 -2.413 2.797 35 HA CYS 6 HA CYS 6 -2.127 -1.312 0.183 36 HB2 CYS 6 2HB CYS 6 -4.802 -1.592 1.534 37 HB3 CYS 6 1HB CYS 6 -4.394 -1.812 -0.164 38 H SER 7 H SER 7 -1.324 0.411 2.333 39 HA SER 7 HA SER 7 -3.322 2.545 2.416 40 HB2 SER 7 2HB SER 7 -1.195 3.559 3.748 41 HB3 SER 7 1HB SER 7 -2.422 2.537 4.499 42 HG SER 7 HG SER 7 -0.691 0.943 3.310 43 H ARG 8 H ARG 8 -2.718 4.762 1.942 44 HA ARG 8 HA ARG 8 -1.376 4.983 -0.594 45 HB2 ARG 8 2HB ARG 8 -3.044 6.680 1.125 46 HB3 ARG 8 1HB ARG 8 -1.744 7.565 0.319 47 HG2 ARG 8 2HG ARG 8 -3.595 7.615 -1.190 48 HG3 ARG 8 1HG ARG 8 -2.481 6.407 -1.839 49 HD2 ARG 8 2HD ARG 8 -4.830 5.601 -1.837 50 HD3 ARG 8 1HD ARG 8 -3.789 4.612 -0.820 51 HE ARG 8 HE ARG 8 -4.796 5.621 1.113 52 HH11 ARG 8 1HH1 ARG 8 -6.721 6.393 2.022 53 HH12 ARG 8 2HH1 ARG 8 -7.959 7.047 1.002 54 HH21 ARG 8 1HH2 ARG 8 -6.181 6.552 -1.931 55 HH22 ARG 8 2HH2 ARG 8 -7.654 7.130 -1.231 56 H TYR 9 H TYR 9 0.152 4.048 1.728 57 HA TYR 9 HA TYR 9 2.209 6.167 1.837 58 HB2 TYR 9 2HB TYR 9 1.681 6.019 4.060 59 HB3 TYR 9 1HB TYR 9 1.083 4.365 3.915 60 HD1 TYR 9 1HD TYR 9 4.360 6.030 3.138 61 HD2 TYR 9 2HD TYR 9 2.309 2.903 5.250 62 HE1 TYR 9 1HE TYR 9 6.530 5.178 3.981 63 HE2 TYR 9 2HE TYR 9 4.479 2.050 6.094 64 HH TYR 9 HH TYR 9 7.048 3.538 6.387 65 H HIS 10 H HIS 10 1.600 2.683 1.693 66 HA HIS 10 HA HIS 10 4.394 2.287 0.834 67 HB2 HIS 10 2HB HIS 10 2.793 0.840 2.655 68 HB3 HIS 10 1HB HIS 10 2.931 -0.178 1.221 69 HD2 HIS 10 2HD HIS 10 5.707 2.053 3.038 70 HE1 HIS 10 1HE HIS 10 7.248 -1.809 2.317 71 HE2 HIS 10 2HE HIS 10 7.786 0.489 3.252 72 H CYS 11 H CYS 11 4.570 2.421 -1.313 73 HA CYS 11 HA CYS 11 4.254 1.987 -3.541 74 HB2 CYS 11 2HB CYS 11 2.525 -0.337 -3.234 75 HB3 CYS 11 1HB CYS 11 4.147 -0.227 -3.914 76 H LEU 12 H LEU 12 1.192 0.936 -2.065 77 HA LEU 12 HA LEU 12 -0.669 2.615 -2.197 78 HB2 LEU 12 2HB LEU 12 0.191 3.870 -4.076 79 HB3 LEU 12 1HB LEU 12 0.002 2.482 -5.138 80 HG LEU 12 HG LEU 12 -1.856 4.197 -5.242 81 HD11 LEU 12 1HD1 LEU 12 -3.315 2.568 -5.848 82 HD12 LEU 12 2HD1 LEU 12 -3.241 1.787 -4.269 83 HD13 LEU 12 3HD1 LEU 12 -1.991 1.474 -5.467 84 HD21 LEU 12 1HD2 LEU 12 -3.342 4.486 -3.442 85 HD22 LEU 12 2HD2 LEU 12 -1.757 4.472 -2.672 86 HD23 LEU 12 3HD2 LEU 12 -2.773 3.032 -2.625 87 HA PRO 13 HA PRO 13 -2.658 -1.053 -4.958 88 HB2 PRO 13 2HB PRO 13 -0.604 -3.072 -4.506 89 HB3 PRO 13 1HB PRO 13 -1.387 -2.592 -6.019 90 HG2 PRO 13 2HG PRO 13 1.210 -1.868 -5.035 91 HG3 PRO 13 1HG PRO 13 0.466 -1.504 -6.594 92 HD2 PRO 13 2HD PRO 13 1.037 0.369 -4.633 93 HD3 PRO 13 1HD PRO 13 -0.123 0.579 -5.958 94 H CYS 14 H CYS 14 -2.345 -3.765 -3.905 95 HA CYS 14 HA CYS 14 -2.539 -3.454 -0.998 96 HB2 CYS 14 2HB CYS 14 -4.811 -2.980 -1.945 97 HB3 CYS 14 1HB CYS 14 -4.819 -4.613 -2.610 98 H CYS 15 H CYS 15 -1.173 -5.010 -0.296 99 HA CYS 15 HA CYS 15 -1.460 -7.705 -1.489 100 HB2 CYS 15 2HB CYS 15 1.044 -6.287 -0.574 101 HB3 CYS 15 1HB CYS 15 0.966 -8.041 -0.735 Start of MODEL 7 1 H1 CYS 1 1HT CYS 1 0.333 -4.664 -4.023 2 H2 CYS 1 2HT CYS 1 1.930 -5.083 -4.420 3 H3 CYS 1 3HT CYS 1 1.188 -3.752 -5.169 4 HA CYS 1 HA CYS 1 1.647 -2.371 -3.495 5 HB2 CYS 1 2HB CYS 1 0.889 -2.743 -1.358 6 HB3 CYS 1 1HB CYS 1 0.005 -4.043 -2.163 7 H CYS 2 H CYS 2 3.221 -2.643 -1.264 8 HA CYS 2 HA CYS 2 5.700 -3.729 -2.408 9 HB2 CYS 2 2HB CYS 2 5.216 -1.643 -0.271 10 HB3 CYS 2 1HB CYS 2 6.801 -2.205 -0.784 11 H THR 3 H THR 3 3.696 -3.625 0.489 12 HA THR 3 HA THR 3 5.107 -6.025 1.487 13 HB THR 3 HB THR 3 4.797 -5.211 3.769 14 HG1 THR 3 1HG THR 3 4.232 -2.677 3.370 15 HG21 THR 3 1HG2 THR 3 6.845 -4.588 2.441 16 HG22 THR 3 2HG2 THR 3 6.462 -3.461 3.741 17 HG23 THR 3 3HG2 THR 3 6.068 -3.050 2.073 18 H ALA 4 H ALA 4 2.665 -4.581 3.349 19 HA ALA 4 HA ALA 4 0.663 -6.538 2.415 20 HB1 ALA 4 1HB ALA 4 1.694 -5.964 5.139 21 HB2 ALA 4 2HB ALA 4 1.097 -7.477 4.456 22 HB3 ALA 4 3HB ALA 4 -0.041 -6.237 4.984 23 H LEU 5 H LEU 5 1.195 -3.600 4.288 24 HA LEU 5 HA LEU 5 -1.331 -2.555 4.456 25 HB2 LEU 5 2HB LEU 5 0.321 -0.347 3.926 26 HB3 LEU 5 1HB LEU 5 -0.096 -1.015 5.506 27 HG LEU 5 HG LEU 5 2.135 -2.160 3.825 28 HD11 LEU 5 1HD1 LEU 5 3.694 -0.713 4.802 29 HD12 LEU 5 2HD1 LEU 5 2.601 -0.267 6.113 30 HD13 LEU 5 3HD1 LEU 5 2.335 0.366 4.490 31 HD21 LEU 5 1HD2 LEU 5 2.023 -2.173 6.813 32 HD22 LEU 5 2HD2 LEU 5 2.671 -3.387 5.712 33 HD23 LEU 5 3HD2 LEU 5 0.928 -3.246 5.943 34 H CYS 6 H CYS 6 -2.818 -2.047 3.029 35 HA CYS 6 HA CYS 6 -2.106 -1.604 0.226 36 HB2 CYS 6 2HB CYS 6 -4.864 -1.627 1.464 37 HB3 CYS 6 1HB CYS 6 -4.444 -1.869 -0.229 38 H SER 7 H SER 7 -1.620 0.339 2.503 39 HA SER 7 HA SER 7 -3.397 2.547 1.850 40 HB2 SER 7 2HB SER 7 -1.296 2.051 3.918 41 HB3 SER 7 1HB SER 7 -1.825 3.697 3.575 42 HG SER 7 HG SER 7 -3.669 1.604 4.025 43 H ARG 8 H ARG 8 -2.533 4.695 1.432 44 HA ARG 8 HA ARG 8 -0.742 4.690 -0.799 45 HB2 ARG 8 2HB ARG 8 -2.673 6.299 -0.428 46 HB3 ARG 8 1HB ARG 8 -1.666 7.093 0.788 47 HG2 ARG 8 2HG ARG 8 -0.916 8.332 -0.967 48 HG3 ARG 8 1HG ARG 8 0.080 6.916 -1.312 49 HD2 ARG 8 2HD ARG 8 -2.132 6.114 -2.562 50 HD3 ARG 8 1HD ARG 8 -2.426 7.848 -2.651 51 HE ARG 8 HE ARG 8 0.226 7.036 -3.502 52 HH11 ARG 8 1HH1 ARG 8 0.683 7.406 -5.694 53 HH12 ARG 8 2HH1 ARG 8 -0.604 7.777 -6.792 54 HH21 ARG 8 1HH2 ARG 8 -3.078 7.608 -4.366 55 HH22 ARG 8 2HH2 ARG 8 -2.734 7.892 -6.040 56 H TYR 9 H TYR 9 0.319 3.661 1.709 57 HA TYR 9 HA TYR 9 2.456 5.625 2.273 58 HB2 TYR 9 2HB TYR 9 1.941 3.145 3.906 59 HB3 TYR 9 1HB TYR 9 2.742 4.642 4.388 60 HD1 TYR 9 1HD TYR 9 0.297 3.093 5.673 61 HD2 TYR 9 2HD TYR 9 0.652 6.531 3.119 62 HE1 TYR 9 1HE TYR 9 -1.854 3.967 6.547 63 HE2 TYR 9 2HE TYR 9 -1.499 7.402 3.992 64 HH TYR 9 HH TYR 9 -2.866 6.531 6.708 65 H HIS 10 H HIS 10 1.653 2.418 1.211 66 HA HIS 10 HA HIS 10 4.496 1.948 0.534 67 HB2 HIS 10 2HB HIS 10 2.426 0.192 1.729 68 HB3 HIS 10 1HB HIS 10 3.419 -0.540 0.463 69 HD2 HIS 10 2HD HIS 10 4.370 1.757 3.598 70 HE1 HIS 10 1HE HIS 10 7.152 -1.401 3.265 71 HE2 HIS 10 2HE HIS 10 6.513 0.658 4.608 72 H CYS 11 H CYS 11 4.463 2.791 -1.499 73 HA CYS 11 HA CYS 11 4.062 2.995 -3.721 74 HB2 CYS 11 2HB CYS 11 3.041 0.673 -4.692 75 HB3 CYS 11 1HB CYS 11 4.746 0.960 -4.399 76 H LEU 12 H LEU 12 1.305 1.029 -2.557 77 HA LEU 12 HA LEU 12 -0.686 2.721 -2.337 78 HB2 LEU 12 2HB LEU 12 -0.539 4.035 -4.201 79 HB3 LEU 12 1HB LEU 12 0.083 2.732 -5.208 80 HG LEU 12 HG LEU 12 -2.096 1.759 -5.454 81 HD11 LEU 12 1HD1 LEU 12 -3.479 1.786 -3.689 82 HD12 LEU 12 2HD1 LEU 12 -3.914 3.424 -4.162 83 HD13 LEU 12 3HD1 LEU 12 -2.650 3.163 -2.970 84 HD21 LEU 12 1HD2 LEU 12 -1.755 3.677 -6.896 85 HD22 LEU 12 2HD2 LEU 12 -2.254 4.778 -5.612 86 HD23 LEU 12 3HD2 LEU 12 -3.428 3.685 -6.344 87 HA PRO 13 HA PRO 13 -2.719 -1.028 -4.886 88 HB2 PRO 13 2HB PRO 13 -0.488 -2.913 -4.551 89 HB3 PRO 13 1HB PRO 13 -1.507 -2.610 -5.969 90 HG2 PRO 13 2HG PRO 13 1.119 -1.702 -5.501 91 HG3 PRO 13 1HG PRO 13 0.054 -1.307 -6.857 92 HD2 PRO 13 2HD PRO 13 0.932 0.474 -4.841 93 HD3 PRO 13 1HD PRO 13 -0.335 0.775 -6.044 94 H CYS 14 H CYS 14 -3.109 -3.311 -3.975 95 HA CYS 14 HA CYS 14 -2.904 -3.171 -1.037 96 HB2 CYS 14 2HB CYS 14 -5.219 -2.953 -1.960 97 HB3 CYS 14 1HB CYS 14 -5.042 -4.564 -2.660 98 H CYS 15 H CYS 15 -2.621 -5.131 0.134 99 HA CYS 15 HA CYS 15 -1.620 -7.386 -1.494 100 HB2 CYS 15 2HB CYS 15 -0.267 -5.845 0.646 101 HB3 CYS 15 1HB CYS 15 -0.054 -7.601 0.677 Start of MODEL 8 1 H1 CYS 1 1HT CYS 1 1.521 -5.320 -3.546 2 H2 CYS 1 2HT CYS 1 2.598 -4.821 -4.760 3 H3 CYS 1 3HT CYS 1 0.990 -4.274 -4.771 4 HA CYS 1 HA CYS 1 2.130 -2.462 -3.931 5 HB2 CYS 1 2HB CYS 1 1.033 -2.200 -1.938 6 HB3 CYS 1 1HB CYS 1 0.304 -3.749 -2.375 7 H CYS 2 H CYS 2 3.316 -2.288 -1.321 8 HA CYS 2 HA CYS 2 6.030 -3.054 -1.989 9 HB2 CYS 2 2HB CYS 2 4.846 -1.597 0.373 10 HB3 CYS 2 1HB CYS 2 6.565 -1.838 0.116 11 H THR 3 H THR 3 3.675 -3.698 0.581 12 HA THR 3 HA THR 3 5.038 -6.241 1.171 13 HB THR 3 HB THR 3 5.039 -5.815 3.534 14 HG1 THR 3 1HG THR 3 3.715 -3.417 2.801 15 HG21 THR 3 1HG2 THR 3 6.767 -4.667 1.875 16 HG22 THR 3 2HG2 THR 3 6.812 -4.328 3.604 17 HG23 THR 3 3HG2 THR 3 6.037 -3.190 2.502 18 H ALA 4 H ALA 4 2.648 -4.623 3.102 19 HA ALA 4 HA ALA 4 0.527 -6.442 2.177 20 HB1 ALA 4 1HB ALA 4 1.694 -6.161 4.881 21 HB2 ALA 4 2HB ALA 4 0.878 -7.539 4.143 22 HB3 ALA 4 3HB ALA 4 -0.067 -6.204 4.800 23 H LEU 5 H LEU 5 1.326 -3.678 4.226 24 HA LEU 5 HA LEU 5 -1.065 -2.425 4.558 25 HB2 LEU 5 2HB LEU 5 1.374 -0.858 3.736 26 HB3 LEU 5 1HB LEU 5 0.131 -0.410 4.903 27 HG LEU 5 HG LEU 5 2.307 -2.490 5.184 28 HD11 LEU 5 1HD1 LEU 5 2.306 -1.164 7.491 29 HD12 LEU 5 2HD1 LEU 5 1.529 0.079 6.513 30 HD13 LEU 5 3HD1 LEU 5 3.131 -0.516 6.075 31 HD21 LEU 5 1HD2 LEU 5 -0.313 -2.220 6.664 32 HD22 LEU 5 2HD2 LEU 5 1.101 -2.938 7.435 33 HD23 LEU 5 3HD2 LEU 5 0.417 -3.676 5.987 34 H CYS 6 H CYS 6 -2.629 -2.208 3.090 35 HA CYS 6 HA CYS 6 -2.033 -1.656 0.300 36 HB2 CYS 6 2HB CYS 6 -4.733 -1.795 1.656 37 HB3 CYS 6 1HB CYS 6 -4.397 -1.946 -0.066 38 H SER 7 H SER 7 -1.463 0.327 2.473 39 HA SER 7 HA SER 7 -3.333 2.491 1.872 40 HB2 SER 7 2HB SER 7 -2.355 1.962 4.199 41 HB3 SER 7 1HB SER 7 -0.881 2.721 3.598 42 HG SER 7 HG SER 7 -2.338 4.510 2.983 43 H ARG 8 H ARG 8 -2.492 4.638 1.334 44 HA ARG 8 HA ARG 8 -0.833 4.569 -0.984 45 HB2 ARG 8 2HB ARG 8 -2.490 6.238 -1.008 46 HB3 ARG 8 1HB ARG 8 -2.157 6.722 0.653 47 HG2 ARG 8 2HG ARG 8 -1.373 8.394 -1.017 48 HG3 ARG 8 1HG ARG 8 -0.056 7.768 -0.031 49 HD2 ARG 8 2HD ARG 8 0.359 6.085 -1.924 50 HD3 ARG 8 1HD ARG 8 -0.763 7.041 -2.883 51 HE ARG 8 HE ARG 8 1.417 8.544 -1.683 52 HH11 ARG 8 1HH1 ARG 8 2.836 9.501 -3.184 53 HH12 ARG 8 2HH1 ARG 8 2.769 9.030 -4.849 54 HH21 ARG 8 1HH2 ARG 8 0.205 6.748 -4.378 55 HH22 ARG 8 2HH2 ARG 8 1.280 7.472 -5.526 56 H TYR 9 H TYR 9 0.011 4.021 2.008 57 HA TYR 9 HA TYR 9 2.397 5.723 2.106 58 HB2 TYR 9 2HB TYR 9 1.240 5.700 4.170 59 HB3 TYR 9 1HB TYR 9 0.990 3.960 4.107 60 HD1 TYR 9 1HD TYR 9 2.002 3.346 6.180 61 HD2 TYR 9 2HD TYR 9 4.182 5.707 3.331 62 HE1 TYR 9 1HE TYR 9 4.075 3.039 7.506 63 HE2 TYR 9 2HE TYR 9 6.256 5.393 4.651 64 HH TYR 9 HH TYR 9 7.066 3.504 6.378 65 H HIS 10 H HIS 10 1.526 2.878 0.741 66 HA HIS 10 HA HIS 10 4.296 1.998 0.600 67 HB2 HIS 10 2HB HIS 10 2.386 -0.201 1.166 68 HB3 HIS 10 1HB HIS 10 4.088 -0.039 1.599 69 HD2 HIS 10 2HD HIS 10 4.514 0.778 4.196 70 HE1 HIS 10 1HE HIS 10 0.560 1.961 5.069 71 HE2 HIS 10 2HE HIS 10 2.875 1.611 6.046 72 H CYS 11 H CYS 11 4.469 2.195 -1.543 73 HA CYS 11 HA CYS 11 4.245 1.717 -3.763 74 HB2 CYS 11 2HB CYS 11 2.678 -0.596 -2.630 75 HB3 CYS 11 1HB CYS 11 2.940 -0.380 -4.360 76 H LEU 12 H LEU 12 1.098 1.250 -2.150 77 HA LEU 12 HA LEU 12 -0.571 3.032 -2.495 78 HB2 LEU 12 2HB LEU 12 0.521 4.041 -4.427 79 HB3 LEU 12 1HB LEU 12 0.114 2.641 -5.414 80 HG LEU 12 HG LEU 12 -1.422 4.659 -5.612 81 HD11 LEU 12 1HD1 LEU 12 -1.938 1.928 -5.730 82 HD12 LEU 12 2HD1 LEU 12 -2.964 3.209 -6.374 83 HD13 LEU 12 3HD1 LEU 12 -3.264 2.570 -4.760 84 HD21 LEU 12 1HD2 LEU 12 -2.602 3.668 -3.023 85 HD22 LEU 12 2HD2 LEU 12 -2.954 5.159 -3.888 86 HD23 LEU 12 3HD2 LEU 12 -1.415 4.969 -3.054 87 HA PRO 13 HA PRO 13 -2.969 -0.522 -4.617 88 HB2 PRO 13 2HB PRO 13 -1.237 -2.818 -4.878 89 HB3 PRO 13 1HB PRO 13 -2.054 -1.907 -6.161 90 HG2 PRO 13 2HG PRO 13 0.663 -1.970 -5.749 91 HG3 PRO 13 1HG PRO 13 -0.208 -0.709 -6.641 92 HD2 PRO 13 2HD PRO 13 0.869 -0.647 -3.854 93 HD3 PRO 13 1HD PRO 13 0.732 0.661 -5.048 94 H CYS 14 H CYS 14 -3.197 -3.161 -3.950 95 HA CYS 14 HA CYS 14 -2.846 -3.158 -1.021 96 HB2 CYS 14 2HB CYS 14 -5.221 -2.971 -1.793 97 HB3 CYS 14 1HB CYS 14 -5.032 -4.534 -2.591 98 H CYS 15 H CYS 15 -1.947 -4.938 -0.066 99 HA CYS 15 HA CYS 15 -1.198 -7.133 -1.900 100 HB2 CYS 15 2HB CYS 15 0.592 -7.262 0.189 101 HB3 CYS 15 1HB CYS 15 0.908 -6.530 -1.386 Start of MODEL 9 1 H1 CYS 1 1HT CYS 1 1.272 -5.220 -3.436 2 H2 CYS 1 2HT CYS 1 2.546 -5.043 -4.546 3 H3 CYS 1 3HT CYS 1 1.073 -4.236 -4.804 4 HA CYS 1 HA CYS 1 2.293 -2.527 -3.962 5 HB2 CYS 1 2HB CYS 1 1.140 -2.046 -2.056 6 HB3 CYS 1 1HB CYS 1 0.357 -3.602 -2.328 7 H CYS 2 H CYS 2 3.533 -2.307 -1.374 8 HA CYS 2 HA CYS 2 6.116 -3.424 -2.042 9 HB2 CYS 2 2HB CYS 2 5.631 -2.020 0.537 10 HB3 CYS 2 1HB CYS 2 6.996 -1.905 -0.563 11 H THR 3 H THR 3 3.926 -3.578 0.758 12 HA THR 3 HA THR 3 5.105 -6.210 1.426 13 HB THR 3 HB THR 3 5.009 -5.667 3.760 14 HG1 THR 3 1HG THR 3 4.404 -3.135 3.835 15 HG21 THR 3 1HG2 THR 3 6.615 -3.829 3.876 16 HG22 THR 3 2HG2 THR 3 6.151 -3.293 2.261 17 HG23 THR 3 3HG2 THR 3 6.977 -4.837 2.475 18 H ALA 4 H ALA 4 2.639 -4.427 3.118 19 HA ALA 4 HA ALA 4 0.529 -6.244 2.184 20 HB1 ALA 4 1HB ALA 4 -0.099 -6.896 4.329 21 HB2 ALA 4 2HB ALA 4 0.750 -5.550 5.092 22 HB3 ALA 4 3HB ALA 4 1.661 -6.913 4.440 23 H LEU 5 H LEU 5 1.346 -3.468 4.215 24 HA LEU 5 HA LEU 5 -1.001 -2.170 4.560 25 HB2 LEU 5 2HB LEU 5 1.238 -0.468 3.563 26 HB3 LEU 5 1HB LEU 5 0.206 -0.257 4.978 27 HG LEU 5 HG LEU 5 2.512 -2.193 4.655 28 HD11 LEU 5 1HD1 LEU 5 3.676 -0.699 5.883 29 HD12 LEU 5 2HD1 LEU 5 2.368 -0.547 7.056 30 HD13 LEU 5 3HD1 LEU 5 2.359 0.439 5.594 31 HD21 LEU 5 1HD2 LEU 5 1.086 -3.537 5.895 32 HD22 LEU 5 2HD2 LEU 5 0.189 -2.163 6.544 33 HD23 LEU 5 3HD2 LEU 5 1.774 -2.570 7.199 34 H CYS 6 H CYS 6 -2.559 -2.341 2.993 35 HA CYS 6 HA CYS 6 -2.042 -1.650 0.242 36 HB2 CYS 6 2HB CYS 6 -4.712 -1.937 1.642 37 HB3 CYS 6 1HB CYS 6 -4.415 -2.015 -0.093 38 H SER 7 H SER 7 -1.550 0.267 2.479 39 HA SER 7 HA SER 7 -3.458 2.411 1.960 40 HB2 SER 7 2HB SER 7 -2.572 1.890 4.261 41 HB3 SER 7 1HB SER 7 -0.995 2.453 3.709 42 HG SER 7 HG SER 7 -3.390 3.975 3.546 43 H ARG 8 H ARG 8 -2.586 4.619 1.572 44 HA ARG 8 HA ARG 8 -0.964 4.668 -0.786 45 HB2 ARG 8 2HB ARG 8 -1.622 7.029 0.986 46 HB3 ARG 8 1HB ARG 8 -1.292 7.029 -0.750 47 HG2 ARG 8 2HG ARG 8 -3.429 5.232 -0.410 48 HG3 ARG 8 1HG ARG 8 -3.810 6.608 0.632 49 HD2 ARG 8 2HD ARG 8 -3.137 6.701 -2.317 50 HD3 ARG 8 1HD ARG 8 -4.698 7.048 -1.585 51 HE ARG 8 HE ARG 8 -3.537 8.976 -0.469 52 HH11 ARG 8 1HH1 ARG 8 -2.469 10.850 -1.132 53 HH12 ARG 8 2HH1 ARG 8 -1.564 10.858 -2.608 54 HH21 ARG 8 1HH2 ARG 8 -2.257 7.551 -3.373 55 HH22 ARG 8 2HH2 ARG 8 -1.444 8.995 -3.871 56 H TYR 9 H TYR 9 0.007 3.695 1.955 57 HA TYR 9 HA TYR 9 2.275 5.452 2.473 58 HB2 TYR 9 2HB TYR 9 0.683 3.818 4.063 59 HB3 TYR 9 1HB TYR 9 2.198 2.921 3.924 60 HD1 TYR 9 1HD TYR 9 4.357 4.603 4.014 61 HD2 TYR 9 2HD TYR 9 0.540 5.247 5.871 62 HE1 TYR 9 1HE TYR 9 5.413 6.145 5.649 63 HE2 TYR 9 2HE TYR 9 1.591 6.790 7.505 64 HH TYR 9 HH TYR 9 4.583 8.131 7.096 65 H HIS 10 H HIS 10 1.559 2.195 1.316 66 HA HIS 10 HA HIS 10 4.380 1.970 0.452 67 HB2 HIS 10 2HB HIS 10 2.657 0.141 1.985 68 HB3 HIS 10 1HB HIS 10 3.552 -0.621 0.666 69 HD2 HIS 10 2HD HIS 10 5.155 2.343 2.722 70 HE1 HIS 10 1HE HIS 10 7.292 -1.190 3.599 71 HE2 HIS 10 2HE HIS 10 7.238 1.328 3.925 72 H CYS 11 H CYS 11 4.543 2.072 -1.667 73 HA CYS 11 HA CYS 11 4.218 1.699 -3.894 74 HB2 CYS 11 2HB CYS 11 2.500 -0.550 -2.858 75 HB3 CYS 11 1HB CYS 11 2.977 -0.351 -4.544 76 H LEU 12 H LEU 12 1.074 1.196 -2.285 77 HA LEU 12 HA LEU 12 -0.537 3.091 -2.512 78 HB2 LEU 12 2HB LEU 12 0.501 4.134 -4.433 79 HB3 LEU 12 1HB LEU 12 0.115 2.752 -5.448 80 HG LEU 12 HG LEU 12 -1.442 4.736 -5.623 81 HD11 LEU 12 1HD1 LEU 12 -3.249 2.618 -4.749 82 HD12 LEU 12 2HD1 LEU 12 -1.937 2.013 -5.763 83 HD13 LEU 12 3HD1 LEU 12 -2.999 3.286 -6.361 84 HD21 LEU 12 1HD2 LEU 12 -1.411 5.062 -3.075 85 HD22 LEU 12 2HD2 LEU 12 -2.573 3.741 -3.014 86 HD23 LEU 12 3HD2 LEU 12 -2.967 5.216 -3.887 87 HA PRO 13 HA PRO 13 -3.087 -0.350 -4.649 88 HB2 PRO 13 2HB PRO 13 -1.348 -2.659 -5.023 89 HB3 PRO 13 1HB PRO 13 -2.287 -1.768 -6.236 90 HG2 PRO 13 2HG PRO 13 0.427 -1.747 -6.122 91 HG3 PRO 13 1HG PRO 13 -0.543 -0.417 -6.783 92 HD2 PRO 13 2HD PRO 13 0.753 -0.643 -4.085 93 HD3 PRO 13 1HD PRO 13 0.642 0.764 -5.160 94 H CYS 14 H CYS 14 -3.090 -3.142 -4.053 95 HA CYS 14 HA CYS 14 -2.818 -3.091 -1.116 96 HB2 CYS 14 2HB CYS 14 -5.187 -3.030 -1.874 97 HB3 CYS 14 1HB CYS 14 -4.920 -4.561 -2.710 98 H CYS 15 H CYS 15 -1.942 -4.858 -0.099 99 HA CYS 15 HA CYS 15 -1.022 -7.025 -1.891 100 HB2 CYS 15 2HB CYS 15 0.756 -7.048 0.197 101 HB3 CYS 15 1HB CYS 15 1.043 -6.289 -1.371 Start of MODEL 10 1 H1 CYS 1 1HT CYS 1 0.958 -4.004 -5.221 2 H2 CYS 1 2HT CYS 1 2.533 -4.615 -5.032 3 H3 CYS 1 3HT CYS 1 2.287 -3.110 -5.779 4 HA CYS 1 HA CYS 1 1.910 -2.017 -3.836 5 HB2 CYS 1 2HB CYS 1 1.424 -3.951 -1.849 6 HB3 CYS 1 1HB CYS 1 0.242 -2.858 -2.576 7 H CYS 2 H CYS 2 3.046 -2.110 -1.584 8 HA CYS 2 HA CYS 2 5.785 -2.886 -2.084 9 HB2 CYS 2 2HB CYS 2 4.336 -1.344 0.020 10 HB3 CYS 2 1HB CYS 2 5.923 -2.002 0.408 11 H THR 3 H THR 3 4.088 -3.281 0.978 12 HA THR 3 HA THR 3 5.158 -6.025 1.166 13 HB THR 3 HB THR 3 5.157 -5.766 3.510 14 HG1 THR 3 1HG THR 3 4.077 -3.390 3.914 15 HG21 THR 3 1HG2 THR 3 6.804 -4.324 2.200 16 HG22 THR 3 2HG2 THR 3 6.502 -3.825 3.866 17 HG23 THR 3 3HG2 THR 3 5.731 -2.966 2.533 18 H ALA 4 H ALA 4 2.460 -4.374 2.735 19 HA ALA 4 HA ALA 4 0.486 -6.112 1.517 20 HB1 ALA 4 1HB ALA 4 1.263 -6.344 4.421 21 HB2 ALA 4 2HB ALA 4 1.123 -7.632 3.224 22 HB3 ALA 4 3HB ALA 4 -0.326 -6.833 3.833 23 H LEU 5 H LEU 5 1.327 -3.714 3.944 24 HA LEU 5 HA LEU 5 -1.101 -2.665 4.648 25 HB2 LEU 5 2HB LEU 5 1.180 -0.852 3.877 26 HB3 LEU 5 1HB LEU 5 0.015 -0.659 5.187 27 HG LEU 5 HG LEU 5 2.274 -2.669 5.016 28 HD11 LEU 5 1HD1 LEU 5 3.052 -0.573 5.841 29 HD12 LEU 5 2HD1 LEU 5 2.778 -1.564 7.274 30 HD13 LEU 5 3HD1 LEU 5 1.601 -0.333 6.814 31 HD21 LEU 5 1HD2 LEU 5 -0.228 -2.611 6.660 32 HD22 LEU 5 2HD2 LEU 5 1.263 -3.138 7.441 33 HD23 LEU 5 3HD2 LEU 5 0.660 -3.995 6.023 34 H CYS 6 H CYS 6 -2.690 -2.688 3.086 35 HA CYS 6 HA CYS 6 -2.324 -1.663 0.449 36 HB2 CYS 6 2HB CYS 6 -4.926 -1.974 1.967 37 HB3 CYS 6 1HB CYS 6 -4.722 -1.897 0.218 38 H SER 7 H SER 7 -1.282 0.167 2.216 39 HA SER 7 HA SER 7 -3.214 2.326 2.535 40 HB2 SER 7 2HB SER 7 -0.643 1.601 3.688 41 HB3 SER 7 1HB SER 7 -0.715 3.304 3.231 42 HG SER 7 HG SER 7 -2.063 3.622 4.808 43 H ARG 8 H ARG 8 -1.911 4.573 2.126 44 HA ARG 8 HA ARG 8 -1.348 4.544 -0.768 45 HB2 ARG 8 2HB ARG 8 -2.324 6.733 1.079 46 HB3 ARG 8 1HB ARG 8 -1.847 7.010 -0.600 47 HG2 ARG 8 2HG ARG 8 -3.688 4.748 -0.298 48 HG3 ARG 8 1HG ARG 8 -4.383 6.280 0.245 49 HD2 ARG 8 2HD ARG 8 -2.893 6.189 -2.357 50 HD3 ARG 8 1HD ARG 8 -4.545 5.582 -2.295 51 HE ARG 8 HE ARG 8 -4.522 8.098 -1.059 52 HH11 ARG 8 1HH1 ARG 8 -5.178 9.930 -2.235 53 HH12 ARG 8 2HH1 ARG 8 -5.139 9.898 -3.966 54 HH21 ARG 8 1HH2 ARG 8 -3.943 6.650 -4.146 55 HH22 ARG 8 2HH2 ARG 8 -4.440 8.042 -5.049 56 H TYR 9 H TYR 9 0.503 4.007 1.592 57 HA TYR 9 HA TYR 9 2.534 6.011 0.834 58 HB2 TYR 9 2HB TYR 9 3.521 5.496 3.173 59 HB3 TYR 9 1HB TYR 9 2.144 6.592 3.066 60 HD1 TYR 9 1HD TYR 9 2.958 2.958 3.537 61 HD2 TYR 9 2HD TYR 9 0.238 6.184 4.354 62 HE1 TYR 9 1HE TYR 9 1.679 1.493 5.076 63 HE2 TYR 9 2HE TYR 9 -1.043 4.716 5.890 64 HH TYR 9 HH TYR 9 0.089 1.976 7.183 65 H HIS 10 H HIS 10 1.753 2.691 1.635 66 HA HIS 10 HA HIS 10 4.485 1.823 1.014 67 HB2 HIS 10 2HB HIS 10 2.243 0.704 2.492 68 HB3 HIS 10 1HB HIS 10 2.832 -0.437 1.282 69 HD2 HIS 10 2HD HIS 10 3.953 1.064 4.681 70 HE1 HIS 10 1HE HIS 10 7.183 -1.229 3.219 71 HE2 HIS 10 2HE HIS 10 6.291 0.041 5.230 72 H CYS 11 H CYS 11 4.631 2.365 -1.158 73 HA CYS 11 HA CYS 11 4.469 2.017 -3.416 74 HB2 CYS 11 2HB CYS 11 3.142 -0.503 -2.421 75 HB3 CYS 11 1HB CYS 11 3.247 -0.133 -4.138 76 H LEU 12 H LEU 12 1.364 0.756 -2.242 77 HA LEU 12 HA LEU 12 -0.401 2.634 -2.227 78 HB2 LEU 12 2HB LEU 12 -0.008 3.959 -4.033 79 HB3 LEU 12 1HB LEU 12 0.594 2.640 -5.023 80 HG LEU 12 HG LEU 12 -1.615 1.869 -5.512 81 HD11 LEU 12 1HD1 LEU 12 -2.287 3.156 -3.008 82 HD12 LEU 12 2HD1 LEU 12 -3.185 1.941 -3.913 83 HD13 LEU 12 3HD1 LEU 12 -3.395 3.647 -4.283 84 HD21 LEU 12 1HD2 LEU 12 -1.703 4.894 -5.501 85 HD22 LEU 12 2HD2 LEU 12 -2.639 3.827 -6.549 86 HD23 LEU 12 3HD2 LEU 12 -0.886 3.915 -6.720 87 HA PRO 13 HA PRO 13 -2.746 -0.826 -4.805 88 HB2 PRO 13 2HB PRO 13 -0.668 -2.925 -4.605 89 HB3 PRO 13 1HB PRO 13 -1.777 -2.560 -5.938 90 HG2 PRO 13 2HG PRO 13 0.879 -1.951 -5.914 91 HG3 PRO 13 1HG PRO 13 -0.340 -1.128 -6.897 92 HD2 PRO 13 2HD PRO 13 1.147 -0.106 -4.594 93 HD3 PRO 13 1HD PRO 13 0.157 0.766 -5.773 94 H CYS 14 H CYS 14 -3.237 -3.203 -3.951 95 HA CYS 14 HA CYS 14 -2.979 -3.118 -1.008 96 HB2 CYS 14 2HB CYS 14 -5.284 -2.733 -1.748 97 HB3 CYS 14 1HB CYS 14 -5.244 -4.240 -2.673 98 H CYS 15 H CYS 15 -1.614 -4.632 -0.295 99 HA CYS 15 HA CYS 15 -1.520 -7.211 -1.745 100 HB2 CYS 15 2HB CYS 15 0.585 -5.496 -0.558 101 HB3 CYS 15 1HB CYS 15 0.770 -7.236 -0.309 Start of MODEL 11 1 H1 CYS 1 1HT CYS 1 1.580 -5.301 -3.611 2 H2 CYS 1 2HT CYS 1 1.630 -4.309 -4.989 3 H3 CYS 1 3HT CYS 1 0.322 -4.203 -3.911 4 HA CYS 1 HA CYS 1 2.068 -2.389 -3.765 5 HB2 CYS 1 2HB CYS 1 1.588 -2.113 -1.499 6 HB3 CYS 1 1HB CYS 1 0.320 -3.243 -1.976 7 H CYS 2 H CYS 2 3.539 -2.782 -1.240 8 HA CYS 2 HA CYS 2 5.932 -4.075 -2.349 9 HB2 CYS 2 2HB CYS 2 5.708 -2.106 -0.067 10 HB3 CYS 2 1HB CYS 2 7.173 -2.625 -0.888 11 H THR 3 H THR 3 3.699 -3.998 0.348 12 HA THR 3 HA THR 3 4.893 -6.484 1.379 13 HB THR 3 HB THR 3 4.679 -5.690 3.669 14 HG1 THR 3 1HG THR 3 4.453 -3.182 3.592 15 HG21 THR 3 1HG2 THR 3 6.570 -4.176 3.694 16 HG22 THR 3 2HG2 THR 3 6.256 -3.692 2.027 17 HG23 THR 3 3HG2 THR 3 6.811 -5.327 2.381 18 H ALA 4 H ALA 4 2.691 -4.748 3.294 19 HA ALA 4 HA ALA 4 0.406 -6.368 2.386 20 HB1 ALA 4 1HB ALA 4 0.134 -7.326 4.403 21 HB2 ALA 4 2HB ALA 4 0.419 -5.803 5.244 22 HB3 ALA 4 3HB ALA 4 1.783 -6.804 4.748 23 H LEU 5 H LEU 5 1.390 -3.737 4.531 24 HA LEU 5 HA LEU 5 -0.810 -2.339 5.045 25 HB2 LEU 5 2HB LEU 5 1.142 -0.529 3.841 26 HB3 LEU 5 1HB LEU 5 0.582 -0.637 5.511 27 HG LEU 5 HG LEU 5 2.632 -2.449 4.213 28 HD11 LEU 5 1HD1 LEU 5 2.816 -0.165 6.187 29 HD12 LEU 5 2HD1 LEU 5 3.653 -0.335 4.644 30 HD13 LEU 5 3HD1 LEU 5 4.101 -1.360 6.008 31 HD21 LEU 5 1HD2 LEU 5 2.513 -2.558 7.096 32 HD22 LEU 5 2HD2 LEU 5 2.298 -3.869 5.939 33 HD23 LEU 5 3HD2 LEU 5 0.915 -2.892 6.429 34 H CYS 6 H CYS 6 -2.571 -2.314 3.752 35 HA CYS 6 HA CYS 6 -2.323 -1.717 0.933 36 HB2 CYS 6 2HB CYS 6 -4.504 -2.591 2.747 37 HB3 CYS 6 1HB CYS 6 -4.971 -1.683 1.308 38 H SER 7 H SER 7 -1.497 0.255 2.930 39 HA SER 7 HA SER 7 -3.476 2.387 2.715 40 HB2 SER 7 2HB SER 7 -2.138 1.931 4.821 41 HB3 SER 7 1HB SER 7 -0.726 2.536 3.951 42 HG SER 7 HG SER 7 -2.179 4.416 3.498 43 H ARG 8 H ARG 8 -2.913 4.493 1.894 44 HA ARG 8 HA ARG 8 -1.575 4.347 -0.632 45 HB2 ARG 8 2HB ARG 8 -2.067 7.009 0.587 46 HB3 ARG 8 1HB ARG 8 -2.444 6.421 -1.035 47 HG2 ARG 8 2HG ARG 8 -3.948 5.727 1.509 48 HG3 ARG 8 1HG ARG 8 -4.513 6.801 0.226 49 HD2 ARG 8 2HD ARG 8 -4.736 5.027 -1.321 50 HD3 ARG 8 1HD ARG 8 -3.744 3.939 -0.356 51 HE ARG 8 HE ARG 8 -5.874 4.508 1.270 52 HH11 ARG 8 1HH1 ARG 8 -7.782 3.285 1.290 53 HH12 ARG 8 2HH1 ARG 8 -8.235 2.372 -0.110 54 HH21 ARG 8 1HH2 ARG 8 -5.465 3.333 -1.960 55 HH22 ARG 8 2HH2 ARG 8 -6.920 2.394 -1.948 56 H TYR 9 H TYR 9 0.042 3.604 1.619 57 HA TYR 9 HA TYR 9 2.112 5.712 1.526 58 HB2 TYR 9 2HB TYR 9 1.690 5.617 3.781 59 HB3 TYR 9 1HB TYR 9 1.135 3.943 3.715 60 HD1 TYR 9 1HD TYR 9 4.321 5.528 2.527 61 HD2 TYR 9 2HD TYR 9 2.465 2.703 5.178 62 HE1 TYR 9 1HE TYR 9 6.559 4.743 3.255 63 HE2 TYR 9 2HE TYR 9 4.702 1.917 5.905 64 HH TYR 9 HH TYR 9 6.890 2.122 5.658 65 H HIS 10 H HIS 10 1.429 2.246 1.396 66 HA HIS 10 HA HIS 10 4.211 1.745 0.579 67 HB2 HIS 10 2HB HIS 10 2.089 0.094 1.798 68 HB3 HIS 10 1HB HIS 10 3.021 -0.712 0.532 69 HD2 HIS 10 2HD HIS 10 4.794 1.906 2.858 70 HE1 HIS 10 1HE HIS 10 6.253 -1.928 3.853 71 HE2 HIS 10 2HE HIS 10 6.547 0.563 4.249 72 H CYS 11 H CYS 11 4.434 2.322 -1.495 73 HA CYS 11 HA CYS 11 4.262 2.274 -3.766 74 HB2 CYS 11 2HB CYS 11 2.732 -0.073 -4.247 75 HB3 CYS 11 1HB CYS 11 4.470 0.148 -4.412 76 H LEU 12 H LEU 12 1.186 0.973 -2.536 77 HA LEU 12 HA LEU 12 -0.748 2.537 -2.590 78 HB2 LEU 12 2HB LEU 12 0.216 4.046 -4.247 79 HB3 LEU 12 1HB LEU 12 0.047 2.812 -5.493 80 HG LEU 12 HG LEU 12 -1.796 4.516 -5.456 81 HD11 LEU 12 1HD1 LEU 12 -3.190 2.019 -4.708 82 HD12 LEU 12 2HD1 LEU 12 -1.970 1.862 -5.975 83 HD13 LEU 12 3HD1 LEU 12 -3.314 2.983 -6.176 84 HD21 LEU 12 1HD2 LEU 12 -1.712 4.490 -2.828 85 HD22 LEU 12 2HD2 LEU 12 -2.862 3.164 -3.003 86 HD23 LEU 12 3HD2 LEU 12 -3.247 4.758 -3.653 87 HA PRO 13 HA PRO 13 -2.427 -0.696 -6.074 88 HB2 PRO 13 2HB PRO 13 -0.369 -2.718 -5.483 89 HB3 PRO 13 1HB PRO 13 -1.021 -2.198 -7.050 90 HG2 PRO 13 2HG PRO 13 1.420 -1.393 -5.752 91 HG3 PRO 13 1HG PRO 13 0.834 -0.987 -7.375 92 HD2 PRO 13 2HD PRO 13 1.081 0.855 -5.347 93 HD3 PRO 13 1HD PRO 13 -0.068 1.019 -6.692 94 H CYS 14 H CYS 14 -0.825 -1.070 -2.991 95 HA CYS 14 HA CYS 14 -1.504 -1.932 -1.000 96 HB2 CYS 14 2HB CYS 14 -3.573 -1.103 -0.730 97 HB3 CYS 14 1HB CYS 14 -3.969 -1.343 -2.429 98 H CYS 15 H CYS 15 -1.682 -3.909 0.044 99 HA CYS 15 HA CYS 15 -1.756 -6.258 -1.756 100 HB2 CYS 15 2HB CYS 15 -0.369 -6.996 0.540 101 HB3 CYS 15 1HB CYS 15 0.353 -6.578 -1.015 Start of MODEL 12 1 H1 CYS 1 1HT CYS 1 2.668 -3.588 -5.073 2 H2 CYS 1 2HT CYS 1 1.000 -3.666 -4.759 3 H3 CYS 1 3HT CYS 1 2.024 -4.923 -4.247 4 HA CYS 1 HA CYS 1 1.878 -2.156 -3.192 5 HB2 CYS 1 2HB CYS 1 1.317 -3.245 -1.116 6 HB3 CYS 1 1HB CYS 1 0.283 -3.952 -2.365 7 H CYS 2 H CYS 2 3.235 -2.394 -0.951 8 HA CYS 2 HA CYS 2 5.981 -2.974 -1.822 9 HB2 CYS 2 2HB CYS 2 4.820 -1.240 0.364 10 HB3 CYS 2 1HB CYS 2 6.542 -1.569 0.209 11 H THR 3 H THR 3 3.556 -3.739 0.574 12 HA THR 3 HA THR 3 5.105 -6.070 1.437 13 HB THR 3 HB THR 3 4.778 -5.555 3.809 14 HG1 THR 3 1HG THR 3 4.199 -2.928 3.481 15 HG21 THR 3 1HG2 THR 3 6.133 -3.323 2.267 16 HG22 THR 3 2HG2 THR 3 6.882 -4.831 2.789 17 HG23 THR 3 3HG2 THR 3 6.364 -3.643 3.986 18 H ALA 4 H ALA 4 2.608 -4.755 3.371 19 HA ALA 4 HA ALA 4 0.577 -6.530 2.197 20 HB1 ALA 4 1HB ALA 4 0.680 -6.151 5.156 21 HB2 ALA 4 2HB ALA 4 1.796 -7.301 4.421 22 HB3 ALA 4 3HB ALA 4 0.058 -7.512 4.221 23 H LEU 5 H LEU 5 1.281 -3.928 4.465 24 HA LEU 5 HA LEU 5 -1.103 -2.803 5.021 25 HB2 LEU 5 2HB LEU 5 1.082 -0.987 4.055 26 HB3 LEU 5 1HB LEU 5 0.008 -0.796 5.440 27 HG LEU 5 HG LEU 5 2.362 -2.678 5.163 28 HD11 LEU 5 1HD1 LEU 5 1.829 -0.899 7.507 29 HD12 LEU 5 2HD1 LEU 5 2.373 -0.145 6.007 30 HD13 LEU 5 3HD1 LEU 5 3.367 -1.376 6.786 31 HD21 LEU 5 1HD2 LEU 5 0.849 -4.090 6.248 32 HD22 LEU 5 2HD2 LEU 5 -0.019 -2.750 6.998 33 HD23 LEU 5 3HD2 LEU 5 1.556 -3.239 7.620 34 H CYS 6 H CYS 6 -2.817 -2.525 3.734 35 HA CYS 6 HA CYS 6 -2.478 -1.742 0.949 36 HB2 CYS 6 2HB CYS 6 -4.737 -2.702 2.640 37 HB3 CYS 6 1HB CYS 6 -5.126 -1.706 1.236 38 H SER 7 H SER 7 -1.408 0.161 2.498 39 HA SER 7 HA SER 7 -3.369 2.229 3.077 40 HB2 SER 7 2HB SER 7 -0.362 2.217 3.356 41 HB3 SER 7 1HB SER 7 -1.455 3.450 3.977 42 HG SER 7 HG SER 7 -1.085 0.790 4.792 43 H ARG 8 H ARG 8 -1.271 4.274 2.520 44 HA ARG 8 HA ARG 8 -1.700 4.516 -0.396 45 HB2 ARG 8 2HB ARG 8 -1.642 6.609 1.784 46 HB3 ARG 8 1HB ARG 8 -1.528 7.010 0.068 47 HG2 ARG 8 2HG ARG 8 -3.760 5.278 1.135 48 HG3 ARG 8 1HG ARG 8 -3.882 7.039 1.148 49 HD2 ARG 8 2HD ARG 8 -3.026 6.562 -1.420 50 HD3 ARG 8 1HD ARG 8 -4.037 5.154 -1.117 51 HE ARG 8 HE ARG 8 -5.538 7.289 -0.243 52 HH11 ARG 8 1HH1 ARG 8 -6.995 8.384 -1.602 53 HH12 ARG 8 2HH1 ARG 8 -6.771 8.339 -3.319 54 HH21 ARG 8 1HH2 ARG 8 -3.926 6.361 -3.159 55 HH22 ARG 8 2HH2 ARG 8 -5.033 7.191 -4.201 56 H TYR 9 H TYR 9 0.544 4.036 2.008 57 HA TYR 9 HA TYR 9 2.721 5.415 0.603 58 HB2 TYR 9 2HB TYR 9 3.734 5.577 2.612 59 HB3 TYR 9 1HB TYR 9 2.192 5.072 3.303 60 HD1 TYR 9 1HD TYR 9 5.584 4.417 3.390 61 HD2 TYR 9 2HD TYR 9 1.835 2.351 3.016 62 HE1 TYR 9 1HE TYR 9 6.647 2.343 4.233 63 HE2 TYR 9 2HE TYR 9 2.899 0.275 3.859 64 HH TYR 9 HH TYR 9 6.292 -0.067 4.149 65 H HIS 10 H HIS 10 1.330 2.303 1.164 66 HA HIS 10 HA HIS 10 3.568 0.662 0.537 67 HB2 HIS 10 2HB HIS 10 1.901 -1.088 0.149 68 HB3 HIS 10 1HB HIS 10 1.484 -0.177 1.608 69 HD2 HIS 10 2HD HIS 10 0.487 2.170 -1.064 70 HE1 HIS 10 1HE HIS 10 -2.867 -0.359 -0.697 71 HE2 HIS 10 2HE HIS 10 -2.026 1.829 -1.671 72 H CYS 11 H CYS 11 4.111 2.401 -1.260 73 HA CYS 11 HA CYS 11 4.448 2.854 -3.465 74 HB2 CYS 11 2HB CYS 11 3.582 0.569 -4.847 75 HB3 CYS 11 1HB CYS 11 5.226 0.969 -4.369 76 H LEU 12 H LEU 12 1.335 1.784 -2.447 77 HA LEU 12 HA LEU 12 -0.492 3.314 -3.030 78 HB2 LEU 12 2HB LEU 12 0.606 4.338 -4.946 79 HB3 LEU 12 1HB LEU 12 0.453 2.846 -5.863 80 HG LEU 12 HG LEU 12 -1.310 4.611 -6.312 81 HD11 LEU 12 1HD1 LEU 12 -1.460 1.842 -6.274 82 HD12 LEU 12 2HD1 LEU 12 -2.627 2.923 -7.029 83 HD13 LEU 12 3HD1 LEU 12 -2.907 2.338 -5.394 84 HD21 LEU 12 1HD2 LEU 12 -1.513 5.093 -3.780 85 HD22 LEU 12 2HD2 LEU 12 -2.544 3.663 -3.732 86 HD23 LEU 12 3HD2 LEU 12 -2.999 5.044 -4.726 87 HA PRO 13 HA PRO 13 -2.028 -0.711 -5.564 88 HB2 PRO 13 2HB PRO 13 -0.096 -2.469 -4.107 89 HB3 PRO 13 1HB PRO 13 -0.786 -2.649 -5.734 90 HG2 PRO 13 2HG PRO 13 1.711 -1.789 -5.347 91 HG3 PRO 13 1HG PRO 13 0.700 -1.193 -6.675 92 HD2 PRO 13 2HD PRO 13 1.547 0.203 -4.198 93 HD3 PRO 13 1HD PRO 13 1.067 0.870 -5.768 94 H CYS 14 H CYS 14 -1.671 -3.131 -3.674 95 HA CYS 14 HA CYS 14 -2.647 -2.496 -1.111 96 HB2 CYS 14 2HB CYS 14 -4.616 -1.671 -2.237 97 HB3 CYS 14 1HB CYS 14 -4.744 -3.148 -3.192 98 H CYS 15 H CYS 15 -1.952 -4.222 -0.003 99 HA CYS 15 HA CYS 15 -2.241 -6.881 -1.270 100 HB2 CYS 15 2HB CYS 15 -0.022 -5.667 0.329 101 HB3 CYS 15 1HB CYS 15 -0.291 -7.413 0.417 Start of MODEL 13 1 H1 CYS 1 1HT CYS 1 2.325 -5.559 -3.884 2 H2 CYS 1 2HT CYS 1 2.580 -4.422 -5.120 3 H3 CYS 1 3HT CYS 1 1.015 -4.683 -4.513 4 HA CYS 1 HA CYS 1 2.218 -2.612 -3.726 5 HB2 CYS 1 2HB CYS 1 0.981 -2.673 -1.759 6 HB3 CYS 1 1HB CYS 1 0.223 -4.001 -2.645 7 H CYS 2 H CYS 2 3.593 -1.904 -1.903 8 HA CYS 2 HA CYS 2 6.171 -2.904 -2.005 9 HB2 CYS 2 2HB CYS 2 4.760 -1.326 0.150 10 HB3 CYS 2 1HB CYS 2 6.492 -1.639 0.152 11 H THR 3 H THR 3 3.768 -3.364 0.566 12 HA THR 3 HA THR 3 5.101 -5.909 1.287 13 HB THR 3 HB THR 3 4.638 -5.501 3.598 14 HG1 THR 3 1HG THR 3 3.435 -3.070 2.771 15 HG21 THR 3 1HG2 THR 3 6.337 -4.013 3.944 16 HG22 THR 3 2HG2 THR 3 5.582 -2.771 2.947 17 HG23 THR 3 3HG2 THR 3 6.486 -4.081 2.189 18 H ALA 4 H ALA 4 2.211 -4.153 2.272 19 HA ALA 4 HA ALA 4 0.354 -5.878 0.972 20 HB1 ALA 4 1HB ALA 4 -0.573 -6.516 3.398 21 HB2 ALA 4 2HB ALA 4 1.147 -6.445 3.783 22 HB3 ALA 4 3HB ALA 4 0.567 -7.548 2.535 23 H LEU 5 H LEU 5 0.738 -3.949 3.916 24 HA LEU 5 HA LEU 5 -1.610 -2.839 4.412 25 HB2 LEU 5 2HB LEU 5 0.569 -0.852 3.894 26 HB3 LEU 5 1HB LEU 5 -0.536 -0.973 5.265 27 HG LEU 5 HG LEU 5 1.842 -2.750 4.664 28 HD11 LEU 5 1HD1 LEU 5 2.669 -0.906 5.818 29 HD12 LEU 5 2HD1 LEU 5 2.237 -1.968 7.157 30 HD13 LEU 5 3HD1 LEU 5 1.161 -0.649 6.696 31 HD21 LEU 5 1HD2 LEU 5 0.447 -4.351 5.550 32 HD22 LEU 5 2HD2 LEU 5 -0.581 -3.161 6.347 33 HD23 LEU 5 3HD2 LEU 5 0.965 -3.611 7.065 34 H CYS 6 H CYS 6 -3.248 -2.398 3.020 35 HA CYS 6 HA CYS 6 -2.829 -1.363 0.376 36 HB2 CYS 6 2HB CYS 6 -5.457 -0.929 1.694 37 HB3 CYS 6 1HB CYS 6 -5.103 -1.558 0.094 38 H SER 7 H SER 7 -1.469 0.180 2.287 39 HA SER 7 HA SER 7 -3.021 2.565 2.834 40 HB2 SER 7 2HB SER 7 -0.324 1.549 3.528 41 HB3 SER 7 1HB SER 7 -0.521 3.302 3.467 42 HG SER 7 HG SER 7 -1.077 2.610 5.513 43 H ARG 8 H ARG 8 -1.681 4.688 2.433 44 HA ARG 8 HA ARG 8 -1.321 4.869 -0.480 45 HB2 ARG 8 2HB ARG 8 -2.937 6.354 0.917 46 HB3 ARG 8 1HB ARG 8 -1.471 7.207 1.403 47 HG2 ARG 8 2HG ARG 8 -1.889 8.423 -0.487 48 HG3 ARG 8 1HG ARG 8 -1.047 7.080 -1.264 49 HD2 ARG 8 2HD ARG 8 -3.074 6.054 -1.935 50 HD3 ARG 8 1HD ARG 8 -4.034 7.023 -0.823 51 HE ARG 8 HE ARG 8 -2.876 7.951 -3.365 52 HH11 ARG 8 1HH1 ARG 8 -3.899 9.800 -4.191 53 HH12 ARG 8 2HH1 ARG 8 -5.076 10.634 -3.232 54 HH21 ARG 8 1HH2 ARG 8 -4.810 8.472 -0.537 55 HH22 ARG 8 2HH2 ARG 8 -5.591 9.883 -1.167 56 H TYR 9 H TYR 9 0.625 4.118 1.906 57 HA TYR 9 HA TYR 9 2.823 5.884 1.008 58 HB2 TYR 9 2HB TYR 9 3.878 5.300 3.240 59 HB3 TYR 9 1HB TYR 9 2.452 6.338 3.317 60 HD1 TYR 9 1HD TYR 9 3.327 2.672 3.310 61 HD2 TYR 9 2HD TYR 9 0.768 5.776 4.822 62 HE1 TYR 9 1HE TYR 9 2.202 1.029 4.783 63 HE2 TYR 9 2HE TYR 9 -0.354 4.129 6.297 64 HH TYR 9 HH TYR 9 0.546 1.694 7.351 65 H HIS 10 H HIS 10 1.641 2.684 1.263 66 HA HIS 10 HA HIS 10 4.316 1.565 0.724 67 HB2 HIS 10 2HB HIS 10 1.947 0.599 2.144 68 HB3 HIS 10 1HB HIS 10 2.583 -0.574 0.987 69 HD2 HIS 10 2HD HIS 10 5.824 0.140 1.444 70 HE1 HIS 10 1HE HIS 10 5.033 -0.903 5.456 71 HE2 HIS 10 2HE HIS 10 6.866 -0.551 3.735 72 H CYS 11 H CYS 11 4.429 2.169 -1.458 73 HA CYS 11 HA CYS 11 4.244 1.804 -3.708 74 HB2 CYS 11 2HB CYS 11 2.866 -0.656 -2.666 75 HB3 CYS 11 1HB CYS 11 3.020 -0.345 -4.392 76 H LEU 12 H LEU 12 1.163 1.123 -2.084 77 HA LEU 12 HA LEU 12 -0.584 2.872 -2.386 78 HB2 LEU 12 2HB LEU 12 0.327 3.853 -4.406 79 HB3 LEU 12 1HB LEU 12 0.014 2.378 -5.312 80 HG LEU 12 HG LEU 12 -1.697 4.230 -5.563 81 HD11 LEU 12 1HD1 LEU 12 -1.988 1.474 -5.505 82 HD12 LEU 12 2HD1 LEU 12 -3.158 2.621 -6.152 83 HD13 LEU 12 3HD1 LEU 12 -3.314 2.049 -4.493 84 HD21 LEU 12 1HD2 LEU 12 -3.181 4.740 -3.808 85 HD22 LEU 12 2HD2 LEU 12 -1.602 4.703 -3.027 86 HD23 LEU 12 3HD2 LEU 12 -2.696 3.332 -2.870 87 HA PRO 13 HA PRO 13 -2.895 -0.905 -4.131 88 HB2 PRO 13 2HB PRO 13 -1.120 -3.098 -4.635 89 HB3 PRO 13 1HB PRO 13 -2.043 -2.154 -5.819 90 HG2 PRO 13 2HG PRO 13 0.717 -2.177 -5.552 91 HG3 PRO 13 1HG PRO 13 -0.236 -0.963 -6.421 92 HD2 PRO 13 2HD PRO 13 0.987 -0.807 -3.703 93 HD3 PRO 13 1HD PRO 13 0.719 0.475 -4.898 94 H CYS 14 H CYS 14 -2.455 -3.688 -3.527 95 HA CYS 14 HA CYS 14 -1.594 -3.791 -0.740 96 HB2 CYS 14 2HB CYS 14 -4.146 -3.129 -1.027 97 HB3 CYS 14 1HB CYS 14 -4.329 -4.867 -1.275 98 H CYS 15 H CYS 15 -0.460 -5.617 -0.492 99 HA CYS 15 HA CYS 15 -0.634 -7.702 -2.497 100 HB2 CYS 15 2HB CYS 15 1.024 -7.642 0.037 101 HB3 CYS 15 1HB CYS 15 1.226 -8.743 -1.320 Start of MODEL 14 1 H1 CYS 1 1HT CYS 1 1.796 -3.915 -5.067 2 H2 CYS 1 2HT CYS 1 1.152 -4.976 -3.906 3 H3 CYS 1 3HT CYS 1 2.792 -5.077 -4.335 4 HA CYS 1 HA CYS 1 2.415 -2.470 -3.528 5 HB2 CYS 1 2HB CYS 1 1.217 -2.534 -1.512 6 HB3 CYS 1 1HB CYS 1 0.274 -3.647 -2.511 7 H CYS 2 H CYS 2 3.897 -2.041 -1.682 8 HA CYS 2 HA CYS 2 6.320 -3.367 -1.887 9 HB2 CYS 2 2HB CYS 2 5.814 -2.328 0.805 10 HB3 CYS 2 1HB CYS 2 7.029 -1.843 -0.376 11 H THR 3 H THR 3 3.694 -3.883 0.425 12 HA THR 3 HA THR 3 4.688 -6.608 0.917 13 HB THR 3 HB THR 3 4.490 -6.392 3.298 14 HG1 THR 3 1HG THR 3 4.093 -4.057 3.984 15 HG21 THR 3 1HG2 THR 3 5.926 -3.848 2.770 16 HG22 THR 3 2HG2 THR 3 6.487 -5.257 1.869 17 HG23 THR 3 3HG2 THR 3 6.467 -5.290 3.631 18 H ALA 4 H ALA 4 2.214 -4.328 2.059 19 HA ALA 4 HA ALA 4 0.011 -5.627 0.872 20 HB1 ALA 4 1HB ALA 4 0.253 -7.485 2.302 21 HB2 ALA 4 2HB ALA 4 -0.944 -6.477 3.116 22 HB3 ALA 4 3HB ALA 4 0.732 -6.475 3.667 23 H LEU 5 H LEU 5 1.195 -3.876 3.680 24 HA LEU 5 HA LEU 5 -0.837 -2.501 4.685 25 HB2 LEU 5 2HB LEU 5 1.441 -0.868 3.596 26 HB3 LEU 5 1HB LEU 5 0.589 -0.692 5.130 27 HG LEU 5 HG LEU 5 2.518 -2.898 4.351 28 HD11 LEU 5 1HD1 LEU 5 2.914 -0.386 5.524 29 HD12 LEU 5 2HD1 LEU 5 4.049 -1.736 5.530 30 HD13 LEU 5 3HD1 LEU 5 2.934 -1.515 6.878 31 HD21 LEU 5 1HD2 LEU 5 0.580 -2.627 6.651 32 HD22 LEU 5 2HD2 LEU 5 2.056 -3.577 6.814 33 HD23 LEU 5 3HD2 LEU 5 0.853 -4.019 5.602 34 H CYS 6 H CYS 6 -2.606 -2.479 3.268 35 HA CYS 6 HA CYS 6 -2.554 -1.221 0.722 36 HB2 CYS 6 2HB CYS 6 -4.950 -1.674 2.519 37 HB3 CYS 6 1HB CYS 6 -4.965 -1.456 0.769 38 H SER 7 H SER 7 -1.299 0.403 2.588 39 HA SER 7 HA SER 7 -3.140 2.587 3.207 40 HB2 SER 7 2HB SER 7 -1.497 1.974 4.905 41 HB3 SER 7 1HB SER 7 -0.186 2.235 3.753 42 HG SER 7 HG SER 7 -0.625 4.040 5.169 43 H ARG 8 H ARG 8 -2.315 4.839 2.706 44 HA ARG 8 HA ARG 8 -1.721 4.961 -0.148 45 HB2 ARG 8 2HB ARG 8 -2.399 7.143 1.842 46 HB3 ARG 8 1HB ARG 8 -2.246 7.362 0.096 47 HG2 ARG 8 2HG ARG 8 -4.162 5.362 1.322 48 HG3 ARG 8 1HG ARG 8 -4.626 7.032 0.978 49 HD2 ARG 8 2HD ARG 8 -3.453 6.300 -1.387 50 HD3 ARG 8 1HD ARG 8 -4.181 4.780 -0.878 51 HE ARG 8 HE ARG 8 -6.266 6.350 -0.553 52 HH11 ARG 8 1HH1 ARG 8 -7.658 7.215 -2.128 53 HH12 ARG 8 2HH1 ARG 8 -7.059 7.538 -3.722 54 HH21 ARG 8 1HH2 ARG 8 -3.844 6.440 -3.024 55 HH22 ARG 8 2HH2 ARG 8 -4.901 7.096 -4.229 56 H TYR 9 H TYR 9 0.420 4.019 1.429 57 HA TYR 9 HA TYR 9 2.389 6.088 0.822 58 HB2 TYR 9 2HB TYR 9 3.161 6.454 2.925 59 HB3 TYR 9 1HB TYR 9 1.513 6.008 3.367 60 HD1 TYR 9 1HD TYR 9 5.011 4.825 3.143 61 HD2 TYR 9 2HD TYR 9 1.024 3.898 4.438 62 HE1 TYR 9 1HE TYR 9 5.882 2.916 4.462 63 HE2 TYR 9 2HE TYR 9 1.894 1.981 5.748 64 HH TYR 9 HH TYR 9 4.775 0.611 5.309 65 H HIS 10 H HIS 10 1.595 2.741 1.497 66 HA HIS 10 HA HIS 10 4.330 1.915 0.810 67 HB2 HIS 10 2HB HIS 10 2.248 0.785 2.442 68 HB3 HIS 10 1HB HIS 10 2.664 -0.352 1.163 69 HD2 HIS 10 2HD HIS 10 5.586 1.872 2.533 70 HE1 HIS 10 1HE HIS 10 6.097 -2.023 4.070 71 HE2 HIS 10 2HE HIS 10 7.167 0.267 3.843 72 H CYS 11 H CYS 11 4.259 2.551 -1.390 73 HA CYS 11 HA CYS 11 4.036 2.114 -3.626 74 HB2 CYS 11 2HB CYS 11 2.882 -0.522 -2.707 75 HB3 CYS 11 1HB CYS 11 3.565 -0.166 -4.298 76 H LEU 12 H LEU 12 1.174 0.558 -2.161 77 HA LEU 12 HA LEU 12 -0.945 1.806 -2.145 78 HB2 LEU 12 2HB LEU 12 -0.232 3.558 -3.685 79 HB3 LEU 12 1HB LEU 12 -0.229 2.410 -5.022 80 HG LEU 12 HG LEU 12 -2.639 1.997 -4.662 81 HD11 LEU 12 1HD1 LEU 12 -3.193 2.426 -2.466 82 HD12 LEU 12 2HD1 LEU 12 -3.652 3.977 -3.168 83 HD13 LEU 12 3HD1 LEU 12 -2.099 3.805 -2.350 84 HD21 LEU 12 1HD2 LEU 12 -3.412 4.124 -5.557 85 HD22 LEU 12 2HD2 LEU 12 -1.812 3.789 -6.217 86 HD23 LEU 12 3HD2 LEU 12 -1.999 4.953 -4.904 87 HA PRO 13 HA PRO 13 -1.989 -1.462 -5.815 88 HB2 PRO 13 2HB PRO 13 0.269 -3.173 -4.839 89 HB3 PRO 13 1HB PRO 13 -0.468 -3.100 -6.453 90 HG2 PRO 13 2HG PRO 13 1.847 -1.902 -5.946 91 HG3 PRO 13 1HG PRO 13 0.639 -1.163 -7.016 92 HD2 PRO 13 2HD PRO 13 1.434 -0.375 -4.269 93 HD3 PRO 13 1HD PRO 13 0.743 0.611 -5.568 94 H CYS 14 H CYS 14 -0.827 -1.895 -2.510 95 HA CYS 14 HA CYS 14 -1.724 -3.010 -0.698 96 HB2 CYS 14 2HB CYS 14 -3.732 -1.797 -0.986 97 HB3 CYS 14 1HB CYS 14 -4.130 -2.647 -2.476 98 H CYS 15 H CYS 15 -0.777 -5.034 -0.532 99 HA CYS 15 HA CYS 15 -1.500 -7.078 -2.481 100 HB2 CYS 15 2HB CYS 15 0.304 -7.432 -0.074 101 HB3 CYS 15 1HB CYS 15 0.171 -8.483 -1.475 Start of MODEL 15 1 H1 CYS 1 1HT CYS 1 2.184 -3.533 -5.859 2 H2 CYS 1 2HT CYS 1 3.110 -4.624 -4.942 3 H3 CYS 1 3HT CYS 1 3.870 -3.360 -5.786 4 HA CYS 1 HA CYS 1 2.661 -1.751 -4.385 5 HB2 CYS 1 2HB CYS 1 2.111 -3.579 -2.222 6 HB3 CYS 1 1HB CYS 1 0.995 -2.485 -3.048 7 H CYS 2 H CYS 2 3.230 -2.482 -1.547 8 HA CYS 2 HA CYS 2 6.166 -2.537 -1.790 9 HB2 CYS 2 2HB CYS 2 4.284 -1.083 0.009 10 HB3 CYS 2 1HB CYS 2 5.893 -1.478 0.598 11 H THR 3 H THR 3 3.515 -3.538 0.379 12 HA THR 3 HA THR 3 4.993 -5.998 0.972 13 HB THR 3 HB THR 3 4.817 -5.703 3.374 14 HG1 THR 3 1HG THR 3 3.734 -4.096 4.226 15 HG21 THR 3 1HG2 THR 3 6.081 -3.294 2.039 16 HG22 THR 3 2HG2 THR 3 6.847 -4.869 2.241 17 HG23 THR 3 3HG2 THR 3 6.459 -3.890 3.655 18 H ALA 4 H ALA 4 2.490 -4.581 2.939 19 HA ALA 4 HA ALA 4 0.444 -6.349 1.797 20 HB1 ALA 4 1HB ALA 4 -0.163 -7.146 4.054 21 HB2 ALA 4 2HB ALA 4 1.224 -6.286 4.720 22 HB3 ALA 4 3HB ALA 4 1.473 -7.633 3.612 23 H LEU 5 H LEU 5 1.341 -3.771 4.028 24 HA LEU 5 HA LEU 5 -1.144 -2.827 4.789 25 HB2 LEU 5 2HB LEU 5 1.131 -0.990 4.044 26 HB3 LEU 5 1HB LEU 5 -0.085 -0.769 5.303 27 HG LEU 5 HG LEU 5 2.193 -2.758 5.264 28 HD11 LEU 5 1HD1 LEU 5 1.638 -0.196 6.549 29 HD12 LEU 5 2HD1 LEU 5 3.159 -1.082 6.430 30 HD13 LEU 5 3HD1 LEU 5 2.020 -1.456 7.724 31 HD21 LEU 5 1HD2 LEU 5 0.417 -4.059 6.110 32 HD22 LEU 5 2HD2 LEU 5 -0.337 -2.675 6.903 33 HD23 LEU 5 3HD2 LEU 5 1.141 -3.373 7.566 34 H CYS 6 H CYS 6 -2.755 -2.821 3.259 35 HA CYS 6 HA CYS 6 -2.439 -1.844 0.601 36 HB2 CYS 6 2HB CYS 6 -4.914 -2.251 2.305 37 HB3 CYS 6 1HB CYS 6 -4.957 -1.834 0.592 38 H SER 7 H SER 7 -1.231 0.029 2.034 39 HA SER 7 HA SER 7 -3.107 2.214 2.560 40 HB2 SER 7 2HB SER 7 -0.448 1.487 3.468 41 HB3 SER 7 1HB SER 7 -0.519 3.171 2.941 42 HG SER 7 HG SER 7 -2.527 3.230 4.247 43 H ARG 8 H ARG 8 -1.707 4.412 2.003 44 HA ARG 8 HA ARG 8 -1.545 4.384 -0.941 45 HB2 ARG 8 2HB ARG 8 -2.107 6.616 1.028 46 HB3 ARG 8 1HB ARG 8 -1.841 6.878 -0.699 47 HG2 ARG 8 2HG ARG 8 -3.791 4.756 -0.121 48 HG3 ARG 8 1HG ARG 8 -4.287 6.350 0.461 49 HD2 ARG 8 2HD ARG 8 -3.906 7.303 -1.765 50 HD3 ARG 8 1HD ARG 8 -3.337 5.745 -2.353 51 HE ARG 8 HE ARG 8 -5.575 4.917 -2.199 52 HH11 ARG 8 1HH1 ARG 8 -7.781 5.401 -2.439 53 HH12 ARG 8 2HH1 ARG 8 -8.341 7.017 -2.170 54 HH21 ARG 8 1HH2 ARG 8 -5.206 8.267 -1.389 55 HH22 ARG 8 2HH2 ARG 8 -6.887 8.637 -1.579 56 H TYR 9 H TYR 9 0.409 4.022 1.575 57 HA TYR 9 HA TYR 9 2.569 5.695 0.460 58 HB2 TYR 9 2HB TYR 9 3.698 5.151 2.718 59 HB3 TYR 9 1HB TYR 9 2.390 6.334 2.715 60 HD1 TYR 9 1HD TYR 9 3.207 2.763 3.398 61 HD2 TYR 9 2HD TYR 9 0.376 5.951 3.925 62 HE1 TYR 9 1HE TYR 9 1.964 1.386 5.043 63 HE2 TYR 9 2HE TYR 9 -0.869 4.573 5.569 64 HH TYR 9 HH TYR 9 -0.229 1.216 6.012 65 H HIS 10 H HIS 10 1.826 2.514 1.852 66 HA HIS 10 HA HIS 10 4.271 1.279 1.113 67 HB2 HIS 10 2HB HIS 10 1.637 0.399 2.097 68 HB3 HIS 10 1HB HIS 10 2.395 -0.752 1.000 69 HD2 HIS 10 2HD HIS 10 4.841 1.300 3.228 70 HE1 HIS 10 1HE HIS 10 4.558 -2.562 4.904 71 HE2 HIS 10 2HE HIS 10 5.813 -0.357 4.992 72 H CYS 11 H CYS 11 4.465 2.371 -0.972 73 HA CYS 11 HA CYS 11 4.543 2.280 -3.254 74 HB2 CYS 11 2HB CYS 11 3.149 -0.358 -2.790 75 HB3 CYS 11 1HB CYS 11 3.556 0.244 -4.393 76 H LEU 12 H LEU 12 1.373 0.926 -2.360 77 HA LEU 12 HA LEU 12 -0.336 2.908 -2.442 78 HB2 LEU 12 2HB LEU 12 0.107 4.111 -4.302 79 HB3 LEU 12 1HB LEU 12 0.796 2.745 -5.165 80 HG LEU 12 HG LEU 12 -1.383 1.891 -5.719 81 HD11 LEU 12 1HD1 LEU 12 -3.094 2.141 -4.298 82 HD12 LEU 12 2HD1 LEU 12 -3.195 3.836 -4.767 83 HD13 LEU 12 3HD1 LEU 12 -2.205 3.362 -3.391 84 HD21 LEU 12 1HD2 LEU 12 -2.378 3.835 -6.922 85 HD22 LEU 12 2HD2 LEU 12 -0.634 3.710 -7.148 86 HD23 LEU 12 3HD2 LEU 12 -1.294 4.899 -6.025 87 HA PRO 13 HA PRO 13 -2.658 -0.662 -4.870 88 HB2 PRO 13 2HB PRO 13 -0.668 -2.811 -4.411 89 HB3 PRO 13 1HB PRO 13 -1.697 -2.505 -5.821 90 HG2 PRO 13 2HG PRO 13 0.964 -1.985 -5.739 91 HG3 PRO 13 1HG PRO 13 -0.188 -1.148 -6.792 92 HD2 PRO 13 2HD PRO 13 1.244 -0.116 -4.432 93 HD3 PRO 13 1HD PRO 13 0.417 0.763 -5.729 94 H CYS 14 H CYS 14 -3.242 -2.994 -3.855 95 HA CYS 14 HA CYS 14 -3.688 -2.448 -1.042 96 HB2 CYS 14 2HB CYS 14 -5.474 -3.321 -2.591 97 HB3 CYS 14 1HB CYS 14 -4.607 -4.861 -2.600 98 H CYS 15 H CYS 15 -1.187 -2.686 -0.885 99 HA CYS 15 HA CYS 15 -0.655 -4.981 0.628 100 HB2 CYS 15 2HB CYS 15 1.328 -5.398 -1.331 101 HB3 CYS 15 1HB CYS 15 0.027 -6.490 -0.860 Start of MODEL 16 1 H1 CYS 1 1HT CYS 1 0.814 -1.710 -3.567 2 H2 CYS 1 2HT CYS 1 1.391 -0.341 -2.743 3 H3 CYS 1 3HT CYS 1 -0.207 -0.870 -2.505 4 HA CYS 1 HA CYS 1 1.413 -1.428 -0.689 5 HB2 CYS 1 2HB CYS 1 0.382 -3.526 -0.281 6 HB3 CYS 1 1HB CYS 1 -0.797 -2.579 -1.175 7 H CYS 2 H CYS 2 3.418 -2.060 -0.314 8 HA CYS 2 HA CYS 2 4.838 -3.593 -2.387 9 HB2 CYS 2 2HB CYS 2 5.726 -1.574 -0.333 10 HB3 CYS 2 1HB CYS 2 6.866 -2.630 -1.158 11 H THR 3 H THR 3 3.643 -3.632 0.807 12 HA THR 3 HA THR 3 5.138 -6.122 1.396 13 HB THR 3 HB THR 3 5.150 -5.529 3.734 14 HG1 THR 3 1HG THR 3 3.659 -4.257 4.442 15 HG21 THR 3 1HG2 THR 3 5.999 -3.298 1.886 16 HG22 THR 3 2HG2 THR 3 7.004 -4.551 2.616 17 HG23 THR 3 3HG2 THR 3 6.335 -3.259 3.616 18 H ALA 4 H ALA 4 2.572 -4.516 3.147 19 HA ALA 4 HA ALA 4 0.602 -6.528 2.338 20 HB1 ALA 4 1HB ALA 4 0.565 -7.542 4.334 21 HB2 ALA 4 2HB ALA 4 0.309 -5.994 5.139 22 HB3 ALA 4 3HB ALA 4 1.948 -6.569 4.832 23 H LEU 5 H LEU 5 1.315 -3.646 4.259 24 HA LEU 5 HA LEU 5 -1.181 -2.569 4.618 25 HB2 LEU 5 2HB LEU 5 0.428 -0.367 3.934 26 HB3 LEU 5 1HB LEU 5 0.131 -1.009 5.549 27 HG LEU 5 HG LEU 5 2.236 -2.213 3.752 28 HD11 LEU 5 1HD1 LEU 5 3.329 -0.224 3.889 29 HD12 LEU 5 2HD1 LEU 5 3.604 -0.664 5.575 30 HD13 LEU 5 3HD1 LEU 5 2.249 0.380 5.146 31 HD21 LEU 5 1HD2 LEU 5 1.196 -3.120 6.061 32 HD22 LEU 5 2HD2 LEU 5 2.407 -2.023 6.725 33 HD23 LEU 5 3HD2 LEU 5 2.899 -3.336 5.657 34 H CYS 6 H CYS 6 -2.775 -2.138 3.262 35 HA CYS 6 HA CYS 6 -2.197 -1.681 0.436 36 HB2 CYS 6 2HB CYS 6 -4.818 -1.981 1.930 37 HB3 CYS 6 1HB CYS 6 -4.679 -1.767 0.186 38 H SER 7 H SER 7 -1.584 0.246 2.645 39 HA SER 7 HA SER 7 -3.384 2.474 2.101 40 HB2 SER 7 2HB SER 7 -2.534 1.989 4.408 41 HB3 SER 7 1HB SER 7 -0.917 2.415 3.842 42 HG SER 7 HG SER 7 -1.678 4.304 4.553 43 H ARG 8 H ARG 8 -2.535 4.581 1.530 44 HA ARG 8 HA ARG 8 -0.925 4.481 -0.807 45 HB2 ARG 8 2HB ARG 8 -2.627 6.197 -0.549 46 HB3 ARG 8 1HB ARG 8 -1.825 6.820 0.897 47 HG2 ARG 8 2HG ARG 8 -0.104 7.796 -0.310 48 HG3 ARG 8 1HG ARG 8 -0.230 6.627 -1.631 49 HD2 ARG 8 2HD ARG 8 -2.340 7.656 -2.357 50 HD3 ARG 8 1HD ARG 8 -2.252 8.806 -1.027 51 HE ARG 8 HE ARG 8 0.081 8.847 -2.732 52 HH11 ARG 8 1HH1 ARG 8 0.363 10.739 -3.959 53 HH12 ARG 8 2HH1 ARG 8 -0.951 11.853 -4.138 54 HH21 ARG 8 1HH2 ARG 8 -3.148 9.979 -2.214 55 HH22 ARG 8 2HH2 ARG 8 -2.939 11.424 -3.148 56 H TYR 9 H TYR 9 0.121 3.750 2.047 57 HA TYR 9 HA TYR 9 2.441 5.522 2.219 58 HB2 TYR 9 2HB TYR 9 1.942 3.080 3.913 59 HB3 TYR 9 1HB TYR 9 2.895 4.511 4.305 60 HD1 TYR 9 1HD TYR 9 0.749 3.397 6.089 61 HD2 TYR 9 2HD TYR 9 0.559 6.313 2.937 62 HE1 TYR 9 1HE TYR 9 -1.238 4.429 7.158 63 HE2 TYR 9 2HE TYR 9 -1.425 7.340 4.006 64 HH TYR 9 HH TYR 9 -3.327 6.334 5.693 65 H HIS 10 H HIS 10 1.564 2.476 0.851 66 HA HIS 10 HA HIS 10 4.426 1.993 0.280 67 HB2 HIS 10 2HB HIS 10 2.595 0.293 1.718 68 HB3 HIS 10 1HB HIS 10 3.128 -0.506 0.240 69 HD2 HIS 10 2HD HIS 10 4.455 -1.880 2.755 70 HE1 HIS 10 1HE HIS 10 7.826 0.588 2.150 71 HE2 HIS 10 2HE HIS 10 6.981 -1.510 3.303 72 H CYS 11 H CYS 11 4.434 2.759 -1.754 73 HA CYS 11 HA CYS 11 4.147 2.880 -3.991 74 HB2 CYS 11 2HB CYS 11 3.290 0.490 -4.948 75 HB3 CYS 11 1HB CYS 11 4.952 0.861 -4.536 76 H LEU 12 H LEU 12 1.350 1.607 -2.275 77 HA LEU 12 HA LEU 12 -0.678 2.907 -2.434 78 HB2 LEU 12 2HB LEU 12 0.051 4.224 -4.367 79 HB3 LEU 12 1HB LEU 12 -0.220 2.843 -5.417 80 HG LEU 12 HG LEU 12 -2.097 4.554 -5.310 81 HD11 LEU 12 1HD1 LEU 12 -3.459 2.896 -6.004 82 HD12 LEU 12 2HD1 LEU 12 -3.401 2.087 -4.439 83 HD13 LEU 12 3HD1 LEU 12 -2.127 1.805 -5.627 84 HD21 LEU 12 1HD2 LEU 12 -3.513 4.650 -3.423 85 HD22 LEU 12 2HD2 LEU 12 -1.889 4.704 -2.743 86 HD23 LEU 12 3HD2 LEU 12 -2.809 3.199 -2.711 87 HA PRO 13 HA PRO 13 -2.415 -0.890 -5.118 88 HB2 PRO 13 2HB PRO 13 -0.201 -2.738 -4.409 89 HB3 PRO 13 1HB PRO 13 -1.127 -2.612 -5.913 90 HG2 PRO 13 2HG PRO 13 1.418 -1.719 -5.613 91 HG3 PRO 13 1HG PRO 13 0.264 -1.068 -6.788 92 HD2 PRO 13 2HD PRO 13 1.315 0.182 -4.343 93 HD3 PRO 13 1HD PRO 13 0.502 0.925 -5.729 94 H CYS 14 H CYS 14 -2.632 -3.374 -4.054 95 HA CYS 14 HA CYS 14 -2.875 -2.980 -1.138 96 HB2 CYS 14 2HB CYS 14 -5.089 -2.742 -2.188 97 HB3 CYS 14 1HB CYS 14 -4.901 -4.338 -2.920 98 H CYS 15 H CYS 15 -1.686 -4.471 -0.064 99 HA CYS 15 HA CYS 15 -1.261 -7.080 -1.394 100 HB2 CYS 15 2HB CYS 15 0.488 -5.505 0.492 101 HB3 CYS 15 1HB CYS 15 0.759 -7.217 0.162 Start of MODEL 17 1 H1 CYS 1 1HT CYS 1 0.966 -2.200 -3.937 2 H2 CYS 1 2HT CYS 1 1.365 -3.843 -4.088 3 H3 CYS 1 3HT CYS 1 2.586 -2.664 -4.116 4 HA CYS 1 HA CYS 1 1.632 -2.060 -1.778 5 HB2 CYS 1 2HB CYS 1 1.254 -4.705 -1.005 6 HB3 CYS 1 1HB CYS 1 -0.004 -3.478 -1.154 7 H CYS 2 H CYS 2 3.738 -1.653 -1.337 8 HA CYS 2 HA CYS 2 5.991 -3.081 -1.947 9 HB2 CYS 2 2HB CYS 2 5.700 -1.794 0.756 10 HB3 CYS 2 1HB CYS 2 7.107 -1.834 -0.303 11 H THR 3 H THR 3 3.607 -3.785 0.491 12 HA THR 3 HA THR 3 4.915 -6.359 1.025 13 HB THR 3 HB THR 3 4.895 -6.115 3.374 14 HG1 THR 3 1HG THR 3 3.590 -4.773 4.368 15 HG21 THR 3 1HG2 THR 3 6.685 -4.814 2.154 16 HG22 THR 3 2HG2 THR 3 6.327 -4.218 3.774 17 HG23 THR 3 3HG2 THR 3 5.689 -3.374 2.362 18 H ALA 4 H ALA 4 2.272 -4.419 2.358 19 HA ALA 4 HA ALA 4 0.188 -5.991 1.195 20 HB1 ALA 4 1HB ALA 4 0.534 -7.682 2.759 21 HB2 ALA 4 2HB ALA 4 -0.636 -6.660 3.594 22 HB3 ALA 4 3HB ALA 4 1.076 -6.554 4.002 23 H LEU 5 H LEU 5 1.209 -3.890 3.827 24 HA LEU 5 HA LEU 5 -1.061 -2.641 4.626 25 HB2 LEU 5 2HB LEU 5 1.267 -0.912 3.868 26 HB3 LEU 5 1HB LEU 5 0.252 -0.849 5.309 27 HG LEU 5 HG LEU 5 2.435 -2.834 4.652 28 HD11 LEU 5 1HD1 LEU 5 1.985 -1.350 7.234 29 HD12 LEU 5 2HD1 LEU 5 2.768 -0.549 5.873 30 HD13 LEU 5 3HD1 LEU 5 3.488 -1.996 6.577 31 HD21 LEU 5 1HD2 LEU 5 1.600 -3.728 7.019 32 HD22 LEU 5 2HD2 LEU 5 0.884 -4.328 5.524 33 HD23 LEU 5 3HD2 LEU 5 0.058 -3.082 6.460 34 H CYS 6 H CYS 6 -2.632 -2.603 3.016 35 HA CYS 6 HA CYS 6 -2.266 -1.338 0.491 36 HB2 CYS 6 2HB CYS 6 -4.904 -1.723 1.898 37 HB3 CYS 6 1HB CYS 6 -4.580 -1.716 0.165 38 H SER 7 H SER 7 -1.240 0.392 2.357 39 HA SER 7 HA SER 7 -3.218 2.466 2.890 40 HB2 SER 7 2HB SER 7 -0.793 3.543 3.564 41 HB3 SER 7 1HB SER 7 -1.826 2.624 4.662 42 HG SER 7 HG SER 7 0.587 1.991 3.622 43 H ARG 8 H ARG 8 -1.836 4.768 2.558 44 HA ARG 8 HA ARG 8 -1.627 4.930 -0.373 45 HB2 ARG 8 2HB ARG 8 -2.161 7.013 1.753 46 HB3 ARG 8 1HB ARG 8 -1.867 7.413 0.056 47 HG2 ARG 8 2HG ARG 8 -3.945 5.356 0.755 48 HG3 ARG 8 1HG ARG 8 -4.335 7.073 0.892 49 HD2 ARG 8 2HD ARG 8 -4.298 7.397 -1.367 50 HD3 ARG 8 1HD ARG 8 -2.960 6.277 -1.607 51 HE ARG 8 HE ARG 8 -4.983 4.604 -0.978 52 HH11 ARG 8 1HH1 ARG 8 -6.497 3.782 -2.455 53 HH12 ARG 8 2HH1 ARG 8 -6.880 4.678 -3.887 54 HH21 ARG 8 1HH2 ARG 8 -4.715 7.285 -3.153 55 HH22 ARG 8 2HH2 ARG 8 -5.871 6.661 -4.281 56 H TYR 9 H TYR 9 0.507 4.083 1.661 57 HA TYR 9 HA TYR 9 2.565 5.946 0.662 58 HB2 TYR 9 2HB TYR 9 3.755 5.805 2.784 59 HB3 TYR 9 1HB TYR 9 2.122 6.429 3.042 60 HD1 TYR 9 1HD TYR 9 0.572 5.278 4.423 61 HD2 TYR 9 2HD TYR 9 4.222 3.357 3.227 62 HE1 TYR 9 1HE TYR 9 0.126 3.436 6.023 63 HE2 TYR 9 2HE TYR 9 3.777 1.515 4.825 64 HH TYR 9 HH TYR 9 1.270 0.607 5.932 65 H HIS 10 H HIS 10 1.642 2.674 1.514 66 HA HIS 10 HA HIS 10 4.301 1.661 0.849 67 HB2 HIS 10 2HB HIS 10 1.976 0.621 2.258 68 HB3 HIS 10 1HB HIS 10 2.567 -0.523 1.051 69 HD2 HIS 10 2HD HIS 10 5.846 0.309 1.497 70 HE1 HIS 10 1HE HIS 10 5.126 -1.132 5.396 71 HE2 HIS 10 2HE HIS 10 6.929 -0.541 3.711 72 H CYS 11 H CYS 11 4.415 2.331 -1.330 73 HA CYS 11 HA CYS 11 4.299 1.977 -3.587 74 HB2 CYS 11 2HB CYS 11 2.890 -0.557 -2.732 75 HB3 CYS 11 1HB CYS 11 3.382 -0.199 -4.387 76 H LEU 12 H LEU 12 1.218 0.987 -2.113 77 HA LEU 12 HA LEU 12 -0.624 2.631 -2.283 78 HB2 LEU 12 2HB LEU 12 0.296 3.937 -4.092 79 HB3 LEU 12 1HB LEU 12 0.120 2.595 -5.211 80 HG LEU 12 HG LEU 12 -1.700 4.340 -5.302 81 HD11 LEU 12 1HD1 LEU 12 -3.054 2.733 -6.136 82 HD12 LEU 12 2HD1 LEU 12 -3.186 1.921 -4.580 83 HD13 LEU 12 3HD1 LEU 12 -1.807 1.596 -5.631 84 HD21 LEU 12 1HD2 LEU 12 -3.269 4.545 -3.562 85 HD22 LEU 12 2HD2 LEU 12 -1.724 4.477 -2.715 86 HD23 LEU 12 3HD2 LEU 12 -2.751 3.047 -2.794 87 HA PRO 13 HA PRO 13 -2.547 -0.935 -5.085 88 HB2 PRO 13 2HB PRO 13 -0.457 -2.961 -4.463 89 HB3 PRO 13 1HB PRO 13 -1.395 -2.729 -5.947 90 HG2 PRO 13 2HG PRO 13 1.168 -2.018 -5.778 91 HG3 PRO 13 1HG PRO 13 -0.005 -1.087 -6.727 92 HD2 PRO 13 2HD PRO 13 1.229 -0.429 -4.093 93 HD3 PRO 13 1HD PRO 13 0.687 0.647 -5.393 94 H CYS 14 H CYS 14 -1.789 -3.691 -3.735 95 HA CYS 14 HA CYS 14 -2.341 -3.414 -0.959 96 HB2 CYS 14 2HB CYS 14 -4.517 -2.636 -1.799 97 HB3 CYS 14 1HB CYS 14 -4.697 -4.126 -2.724 98 H CYS 15 H CYS 15 -0.955 -5.110 -0.506 99 HA CYS 15 HA CYS 15 -1.590 -7.709 -1.780 100 HB2 CYS 15 2HB CYS 15 1.034 -6.799 -0.564 101 HB3 CYS 15 1HB CYS 15 0.717 -8.405 -1.206 Start of MODEL 18 1 H1 CYS 1 1HT CYS 1 1.690 -3.763 -5.440 2 H2 CYS 1 2HT CYS 1 1.748 -5.076 -4.363 3 H3 CYS 1 3HT CYS 1 3.188 -4.402 -4.964 4 HA CYS 1 HA CYS 1 2.133 -2.244 -3.870 5 HB2 CYS 1 2HB CYS 1 1.492 -4.016 -1.635 6 HB3 CYS 1 1HB CYS 1 0.550 -2.678 -2.312 7 H CYS 2 H CYS 2 3.162 -1.860 -1.564 8 HA CYS 2 HA CYS 2 5.921 -2.486 -1.775 9 HB2 CYS 2 2HB CYS 2 4.215 -1.236 0.361 10 HB3 CYS 2 1HB CYS 2 5.923 -1.548 0.629 11 H THR 3 H THR 3 3.434 -3.554 0.528 12 HA THR 3 HA THR 3 4.856 -6.098 0.859 13 HB THR 3 HB THR 3 5.044 -5.947 3.210 14 HG1 THR 3 1HG THR 3 4.109 -4.122 4.310 15 HG21 THR 3 1HG2 THR 3 6.612 -4.466 1.802 16 HG22 THR 3 2HG2 THR 3 6.515 -4.119 3.529 17 HG23 THR 3 3HG2 THR 3 5.641 -3.109 2.376 18 H ALA 4 H ALA 4 2.359 -4.440 2.708 19 HA ALA 4 HA ALA 4 0.218 -6.065 1.621 20 HB1 ALA 4 1HB ALA 4 0.320 -6.242 4.557 21 HB2 ALA 4 2HB ALA 4 1.573 -7.162 3.726 22 HB3 ALA 4 3HB ALA 4 -0.127 -7.467 3.370 23 H LEU 5 H LEU 5 1.319 -3.878 4.154 24 HA LEU 5 HA LEU 5 -0.942 -2.710 5.083 25 HB2 LEU 5 2HB LEU 5 1.495 -1.155 4.174 26 HB3 LEU 5 1HB LEU 5 0.324 -0.658 5.397 27 HG LEU 5 HG LEU 5 2.232 -3.006 5.542 28 HD11 LEU 5 1HD1 LEU 5 3.487 -1.261 6.341 29 HD12 LEU 5 2HD1 LEU 5 2.566 -1.576 7.813 30 HD13 LEU 5 3HD1 LEU 5 2.069 -0.283 6.721 31 HD21 LEU 5 1HD2 LEU 5 -0.203 -2.277 7.154 32 HD22 LEU 5 2HD2 LEU 5 1.142 -3.120 7.921 33 HD23 LEU 5 3HD2 LEU 5 0.297 -3.861 6.562 34 H CYS 6 H CYS 6 -2.604 -2.782 3.489 35 HA CYS 6 HA CYS 6 -2.404 -1.417 0.994 36 HB2 CYS 6 2HB CYS 6 -4.756 -2.397 2.616 37 HB3 CYS 6 1HB CYS 6 -4.946 -1.588 1.061 38 H SER 7 H SER 7 -1.324 0.373 2.477 39 HA SER 7 HA SER 7 -3.321 2.265 3.483 40 HB2 SER 7 2HB SER 7 -0.922 1.637 4.479 41 HB3 SER 7 1HB SER 7 -0.440 2.983 3.447 42 HG SER 7 HG SER 7 -1.154 3.484 5.666 43 H ARG 8 H ARG 8 -1.088 4.317 2.740 44 HA ARG 8 HA ARG 8 -1.891 4.734 -0.066 45 HB2 ARG 8 2HB ARG 8 -3.129 6.212 1.642 46 HB3 ARG 8 1HB ARG 8 -1.573 7.006 1.894 47 HG2 ARG 8 2HG ARG 8 -2.523 8.322 0.207 48 HG3 ARG 8 1HG ARG 8 -1.542 7.186 -0.725 49 HD2 ARG 8 2HD ARG 8 -3.820 7.409 -1.670 50 HD3 ARG 8 1HD ARG 8 -3.510 5.770 -1.106 51 HE ARG 8 HE ARG 8 -5.045 6.117 0.647 52 HH11 ARG 8 1HH1 ARG 8 -6.826 7.250 1.489 53 HH12 ARG 8 2HH1 ARG 8 -7.151 8.863 0.951 54 HH21 ARG 8 1HH2 ARG 8 -4.452 8.970 -1.217 55 HH22 ARG 8 2HH2 ARG 8 -5.809 9.836 -0.580 56 H TYR 9 H TYR 9 0.506 3.877 1.764 57 HA TYR 9 HA TYR 9 2.527 5.488 0.331 58 HB2 TYR 9 2HB TYR 9 3.774 5.787 2.228 59 HB3 TYR 9 1HB TYR 9 2.189 5.652 2.996 60 HD1 TYR 9 1HD TYR 9 1.719 3.885 4.507 61 HD2 TYR 9 2HD TYR 9 5.174 3.657 1.962 62 HE1 TYR 9 1HE TYR 9 2.487 1.868 5.728 63 HE2 TYR 9 2HE TYR 9 5.941 1.642 3.184 64 HH TYR 9 HH TYR 9 4.211 0.458 6.045 65 H HIS 10 H HIS 10 1.448 2.387 1.511 66 HA HIS 10 HA HIS 10 3.720 0.797 0.964 67 HB2 HIS 10 2HB HIS 10 2.078 -1.056 0.822 68 HB3 HIS 10 1HB HIS 10 1.736 -0.001 2.207 69 HD2 HIS 10 2HD HIS 10 -0.225 2.094 1.500 70 HE1 HIS 10 1HE HIS 10 -1.983 -0.206 -1.554 71 HE2 HIS 10 2HE HIS 10 -2.268 1.848 -0.107 72 H CYS 11 H CYS 11 4.101 2.261 -1.159 73 HA CYS 11 HA CYS 11 4.356 2.209 -3.442 74 HB2 CYS 11 2HB CYS 11 3.204 -0.565 -3.095 75 HB3 CYS 11 1HB CYS 11 3.862 0.048 -4.606 76 H LEU 12 H LEU 12 1.251 0.989 -2.275 77 HA LEU 12 HA LEU 12 -0.726 2.318 -2.606 78 HB2 LEU 12 2HB LEU 12 0.358 3.860 -4.208 79 HB3 LEU 12 1HB LEU 12 0.202 2.639 -5.465 80 HG LEU 12 HG LEU 12 -2.220 2.650 -5.254 81 HD11 LEU 12 1HD1 LEU 12 -1.591 4.367 -2.876 82 HD12 LEU 12 2HD1 LEU 12 -2.750 3.044 -3.023 83 HD13 LEU 12 3HD1 LEU 12 -3.112 4.616 -3.735 84 HD21 LEU 12 1HD2 LEU 12 -0.823 5.300 -5.562 85 HD22 LEU 12 2HD2 LEU 12 -2.575 5.190 -5.725 86 HD23 LEU 12 3HD2 LEU 12 -1.529 4.272 -6.810 87 HA PRO 13 HA PRO 13 -1.848 -1.081 -6.083 88 HB2 PRO 13 2HB PRO 13 0.253 -2.946 -5.057 89 HB3 PRO 13 1HB PRO 13 -0.423 -2.799 -6.689 90 HG2 PRO 13 2HG PRO 13 1.978 -1.821 -6.062 91 HG3 PRO 13 1HG PRO 13 0.903 -1.014 -7.220 92 HD2 PRO 13 2HD PRO 13 1.619 -0.205 -4.459 93 HD3 PRO 13 1HD PRO 13 1.083 0.787 -5.823 94 H CYS 14 H CYS 14 -0.773 -1.402 -2.755 95 HA CYS 14 HA CYS 14 -1.777 -2.272 -0.885 96 HB2 CYS 14 2HB CYS 14 -3.827 -1.274 -1.148 97 HB3 CYS 14 1HB CYS 14 -4.074 -1.959 -2.756 98 H CYS 15 H CYS 15 -1.170 -4.169 -0.136 99 HA CYS 15 HA CYS 15 -1.901 -6.590 -1.671 100 HB2 CYS 15 2HB CYS 15 0.708 -5.784 -0.437 101 HB3 CYS 15 1HB CYS 15 0.281 -7.499 -0.507 Start of MODEL 19 1 H1 CYS 1 1HT CYS 1 2.539 -3.283 -5.076 2 H2 CYS 1 2HT CYS 1 0.953 -3.854 -4.861 3 H3 CYS 1 3HT CYS 1 2.275 -4.883 -4.582 4 HA CYS 1 HA CYS 1 1.960 -2.397 -3.037 5 HB2 CYS 1 2HB CYS 1 1.039 -4.478 -1.434 6 HB3 CYS 1 1HB CYS 1 0.045 -3.215 -2.165 7 H CYS 2 H CYS 2 3.807 -2.143 -1.960 8 HA CYS 2 HA CYS 2 6.030 -3.696 -2.031 9 HB2 CYS 2 2HB CYS 2 5.776 -2.572 0.627 10 HB3 CYS 2 1HB CYS 2 6.857 -2.106 -0.686 11 H THR 3 H THR 3 4.421 -3.577 1.101 12 HA THR 3 HA THR 3 5.062 -6.409 1.504 13 HB THR 3 HB THR 3 4.673 -6.005 3.831 14 HG1 THR 3 1HG THR 3 3.742 -4.095 4.537 15 HG21 THR 3 1HG2 THR 3 6.072 -3.830 4.142 16 HG22 THR 3 2HG2 THR 3 6.175 -3.837 2.381 17 HG23 THR 3 3HG2 THR 3 6.814 -5.195 3.307 18 H ALA 4 H ALA 4 2.334 -4.293 2.329 19 HA ALA 4 HA ALA 4 0.349 -5.849 1.039 20 HB1 ALA 4 1HB ALA 4 0.200 -7.551 2.520 21 HB2 ALA 4 2HB ALA 4 -0.568 -6.370 3.578 22 HB3 ALA 4 3HB ALA 4 1.158 -6.697 3.728 23 H LEU 5 H LEU 5 1.152 -3.775 3.773 24 HA LEU 5 HA LEU 5 -1.194 -2.568 4.389 25 HB2 LEU 5 2HB LEU 5 0.932 -0.590 3.878 26 HB3 LEU 5 1HB LEU 5 0.042 -0.933 5.361 27 HG LEU 5 HG LEU 5 2.330 -2.577 4.238 28 HD11 LEU 5 1HD1 LEU 5 2.060 -0.591 6.491 29 HD12 LEU 5 2HD1 LEU 5 3.273 -0.644 5.212 30 HD13 LEU 5 3HD1 LEU 5 3.315 -1.830 6.517 31 HD21 LEU 5 1HD2 LEU 5 0.202 -3.418 5.841 32 HD22 LEU 5 2HD2 LEU 5 1.489 -3.072 6.994 33 HD23 LEU 5 3HD2 LEU 5 1.762 -4.224 5.687 34 H CYS 6 H CYS 6 -2.648 -2.532 2.687 35 HA CYS 6 HA CYS 6 -2.128 -1.258 0.184 36 HB2 CYS 6 2HB CYS 6 -4.893 -1.517 1.308 37 HB3 CYS 6 1HB CYS 6 -4.325 -1.794 -0.338 38 H SER 7 H SER 7 -1.229 0.415 2.156 39 HA SER 7 HA SER 7 -3.231 2.474 2.623 40 HB2 SER 7 2HB SER 7 -1.984 2.805 4.442 41 HB3 SER 7 1HB SER 7 -0.771 1.667 3.849 42 HG SER 7 HG SER 7 0.256 3.315 2.813 43 H ARG 8 H ARG 8 -1.898 4.776 2.515 44 HA ARG 8 HA ARG 8 -1.456 5.126 -0.370 45 HB2 ARG 8 2HB ARG 8 -2.898 6.597 1.601 46 HB3 ARG 8 1HB ARG 8 -1.567 7.616 1.042 47 HG2 ARG 8 2HG ARG 8 -3.346 6.126 -0.895 48 HG3 ARG 8 1HG ARG 8 -3.760 7.738 -0.297 49 HD2 ARG 8 2HD ARG 8 -1.646 8.626 -1.138 50 HD3 ARG 8 1HD ARG 8 -1.151 7.019 -1.663 51 HE ARG 8 HE ARG 8 -3.622 7.637 -2.870 52 HH11 ARG 8 1HH1 ARG 8 -3.638 8.335 -5.031 53 HH12 ARG 8 2HH1 ARG 8 -2.197 8.989 -5.734 54 HH21 ARG 8 1HH2 ARG 8 -0.305 8.614 -2.852 55 HH22 ARG 8 2HH2 ARG 8 -0.309 9.147 -4.500 56 H TYR 9 H TYR 9 0.528 4.186 1.785 57 HA TYR 9 HA TYR 9 2.604 6.164 1.093 58 HB2 TYR 9 2HB TYR 9 3.670 5.387 3.345 59 HB3 TYR 9 1HB TYR 9 2.399 6.611 3.354 60 HD1 TYR 9 1HD TYR 9 0.513 6.301 4.692 61 HD2 TYR 9 2HD TYR 9 2.868 2.892 3.560 62 HE1 TYR 9 1HE TYR 9 -0.854 4.865 6.180 63 HE2 TYR 9 2HE TYR 9 1.498 1.454 5.045 64 HH TYR 9 HH TYR 9 -1.447 2.511 6.427 65 H HIS 10 H HIS 10 1.747 2.794 1.611 66 HA HIS 10 HA HIS 10 4.460 2.006 0.769 67 HB2 HIS 10 2HB HIS 10 2.472 0.785 2.488 68 HB3 HIS 10 1HB HIS 10 2.920 -0.315 1.181 69 HD2 HIS 10 2HD HIS 10 4.441 1.084 4.456 70 HE1 HIS 10 1HE HIS 10 7.530 -0.982 2.451 71 HE2 HIS 10 2HE HIS 10 6.871 0.143 4.630 72 H CYS 11 H CYS 11 4.380 2.533 -1.398 73 HA CYS 11 HA CYS 11 4.049 2.114 -3.625 74 HB2 CYS 11 2HB CYS 11 2.652 -0.386 -2.670 75 HB3 CYS 11 1HB CYS 11 3.291 -0.091 -4.288 76 H LEU 12 H LEU 12 1.119 0.910 -1.992 77 HA LEU 12 HA LEU 12 -0.839 2.443 -1.977 78 HB2 LEU 12 2HB LEU 12 -0.097 3.916 -3.735 79 HB3 LEU 12 1HB LEU 12 -0.209 2.631 -4.925 80 HG LEU 12 HG LEU 12 -2.158 4.228 -4.863 81 HD11 LEU 12 1HD1 LEU 12 -2.071 1.522 -5.359 82 HD12 LEU 12 2HD1 LEU 12 -3.442 2.570 -5.718 83 HD13 LEU 12 3HD1 LEU 12 -3.407 1.650 -4.215 84 HD21 LEU 12 1HD2 LEU 12 -3.035 2.727 -2.409 85 HD22 LEU 12 2HD2 LEU 12 -3.666 4.235 -3.066 86 HD23 LEU 12 3HD2 LEU 12 -2.095 4.211 -2.268 87 HA PRO 13 HA PRO 13 -2.557 -1.108 -5.095 88 HB2 PRO 13 2HB PRO 13 -0.325 -2.922 -4.283 89 HB3 PRO 13 1HB PRO 13 -1.249 -2.881 -5.796 90 HG2 PRO 13 2HG PRO 13 1.225 -1.868 -5.581 91 HG3 PRO 13 1HG PRO 13 -0.001 -1.187 -6.664 92 HD2 PRO 13 2HD PRO 13 1.117 -0.055 -4.184 93 HD3 PRO 13 1HD PRO 13 0.247 0.744 -5.506 94 H CYS 14 H CYS 14 -1.602 -3.794 -3.629 95 HA CYS 14 HA CYS 14 -2.416 -3.613 -0.933 96 HB2 CYS 14 2HB CYS 14 -4.591 -3.013 -2.105 97 HB3 CYS 14 1HB CYS 14 -4.606 -4.659 -2.735 98 H CYS 15 H CYS 15 -0.835 -5.155 -0.521 99 HA CYS 15 HA CYS 15 -1.274 -7.820 -1.737 100 HB2 CYS 15 2HB CYS 15 1.280 -6.523 -0.761 101 HB3 CYS 15 1HB CYS 15 1.145 -8.250 -1.093 Start of MODEL 20 1 H1 CYS 1 1HT CYS 1 1.559 -4.414 -5.003 2 H2 CYS 1 2HT CYS 1 0.972 -5.016 -3.527 3 H3 CYS 1 3HT CYS 1 2.580 -5.310 -3.987 4 HA CYS 1 HA CYS 1 2.178 -2.548 -4.033 5 HB2 CYS 1 2HB CYS 1 1.078 -2.027 -2.100 6 HB3 CYS 1 1HB CYS 1 0.345 -3.619 -2.320 7 H CYS 2 H CYS 2 3.390 -2.143 -1.416 8 HA CYS 2 HA CYS 2 6.074 -3.007 -2.080 9 HB2 CYS 2 2HB CYS 2 4.954 -1.240 0.099 10 HB3 CYS 2 1HB CYS 2 6.666 -1.603 -0.082 11 H THR 3 H THR 3 3.699 -3.535 0.491 12 HA THR 3 HA THR 3 5.204 -5.930 1.309 13 HB THR 3 HB THR 3 5.068 -5.367 3.637 14 HG1 THR 3 1HG THR 3 3.662 -3.084 2.717 15 HG21 THR 3 1HG2 THR 3 6.035 -2.988 2.028 16 HG22 THR 3 2HG2 THR 3 6.983 -4.423 2.421 17 HG23 THR 3 3HG2 THR 3 6.470 -3.327 3.703 18 H ALA 4 H ALA 4 2.619 -4.400 3.060 19 HA ALA 4 HA ALA 4 0.645 -6.357 2.105 20 HB1 ALA 4 1HB ALA 4 -0.017 -6.378 4.672 21 HB2 ALA 4 2HB ALA 4 1.700 -6.032 4.877 22 HB3 ALA 4 3HB ALA 4 1.190 -7.495 4.035 23 H LEU 5 H LEU 5 1.312 -3.564 4.156 24 HA LEU 5 HA LEU 5 -1.194 -2.512 4.540 25 HB2 LEU 5 2HB LEU 5 0.969 -0.599 3.800 26 HB3 LEU 5 1HB LEU 5 -0.141 -0.569 5.170 27 HG LEU 5 HG LEU 5 2.323 -2.286 4.822 28 HD11 LEU 5 1HD1 LEU 5 1.491 0.018 6.516 29 HD12 LEU 5 2HD1 LEU 5 3.078 -0.379 5.856 30 HD13 LEU 5 3HD1 LEU 5 2.480 -1.222 7.286 31 HD21 LEU 5 1HD2 LEU 5 -0.130 -2.719 6.439 32 HD22 LEU 5 2HD2 LEU 5 1.397 -2.926 7.294 33 HD23 LEU 5 3HD2 LEU 5 1.054 -3.889 5.858 34 H CYS 6 H CYS 6 -2.754 -2.254 3.079 35 HA CYS 6 HA CYS 6 -2.133 -1.583 0.318 36 HB2 CYS 6 2HB CYS 6 -4.862 -1.868 1.592 37 HB3 CYS 6 1HB CYS 6 -4.459 -1.980 -0.120 38 H SER 7 H SER 7 -1.536 0.341 2.429 39 HA SER 7 HA SER 7 -3.501 2.471 2.056 40 HB2 SER 7 2HB SER 7 -2.326 1.935 4.273 41 HB3 SER 7 1HB SER 7 -0.896 2.683 3.557 42 HG SER 7 HG SER 7 -2.825 3.910 4.760 43 H ARG 8 H ARG 8 -2.315 4.741 1.852 44 HA ARG 8 HA ARG 8 -1.089 4.717 -0.773 45 HB2 ARG 8 2HB ARG 8 -1.351 7.194 0.896 46 HB3 ARG 8 1HB ARG 8 -1.535 6.995 -0.850 47 HG2 ARG 8 2HG ARG 8 -3.457 5.799 1.166 48 HG3 ARG 8 1HG ARG 8 -3.699 7.379 0.414 49 HD2 ARG 8 2HD ARG 8 -3.172 5.858 -1.777 50 HD3 ARG 8 1HD ARG 8 -3.968 4.672 -0.749 51 HE ARG 8 HE ARG 8 -5.934 6.015 -0.791 52 HH11 ARG 8 1HH1 ARG 8 -7.231 7.460 -1.965 53 HH12 ARG 8 2HH1 ARG 8 -6.510 8.490 -3.158 54 HH21 ARG 8 1HH2 ARG 8 -3.299 7.293 -2.642 55 HH22 ARG 8 2HH2 ARG 8 -4.288 8.394 -3.540 56 H TYR 9 H TYR 9 0.239 3.811 1.884 57 HA TYR 9 HA TYR 9 2.635 5.525 1.739 58 HB2 TYR 9 2HB TYR 9 2.062 5.485 3.978 59 HB3 TYR 9 1HB TYR 9 1.400 3.850 3.889 60 HD1 TYR 9 1HD TYR 9 2.616 2.433 5.296 61 HD2 TYR 9 2HD TYR 9 4.708 5.320 2.901 62 HE1 TYR 9 1HE TYR 9 4.782 1.516 6.083 63 HE2 TYR 9 2HE TYR 9 6.874 4.404 3.688 64 HH TYR 9 HH TYR 9 6.989 1.641 5.942 65 H HIS 10 H HIS 10 1.464 2.243 1.348 66 HA HIS 10 HA HIS 10 4.212 1.363 0.708 67 HB2 HIS 10 2HB HIS 10 1.828 -0.002 1.854 68 HB3 HIS 10 1HB HIS 10 2.890 -0.955 0.812 69 HD2 HIS 10 2HD HIS 10 4.837 1.696 2.810 70 HE1 HIS 10 1HE HIS 10 5.258 -1.934 4.925 71 HE2 HIS 10 2HE HIS 10 6.089 0.459 4.738 72 H CYS 11 H CYS 11 4.467 1.870 -1.405 73 HA CYS 11 HA CYS 11 4.313 1.651 -3.675 74 HB2 CYS 11 2HB CYS 11 2.711 -0.733 -2.786 75 HB3 CYS 11 1HB CYS 11 2.905 -0.343 -4.495 76 H LEU 12 H LEU 12 1.116 1.124 -2.215 77 HA LEU 12 HA LEU 12 -0.452 3.056 -2.442 78 HB2 LEU 12 2HB LEU 12 0.627 4.078 -4.352 79 HB3 LEU 12 1HB LEU 12 0.229 2.698 -5.369 80 HG LEU 12 HG LEU 12 -1.291 4.719 -5.561 81 HD11 LEU 12 1HD1 LEU 12 -3.164 2.645 -4.727 82 HD12 LEU 12 2HD1 LEU 12 -1.847 2.001 -5.707 83 HD13 LEU 12 3HD1 LEU 12 -2.859 3.299 -6.333 84 HD21 LEU 12 1HD2 LEU 12 -2.505 3.743 -2.984 85 HD22 LEU 12 2HD2 LEU 12 -2.808 5.249 -3.843 86 HD23 LEU 12 3HD2 LEU 12 -1.280 5.010 -2.996 87 HA PRO 13 HA PRO 13 -2.999 -0.371 -4.592 88 HB2 PRO 13 2HB PRO 13 -1.343 -2.720 -4.908 89 HB3 PRO 13 1HB PRO 13 -2.152 -1.766 -6.166 90 HG2 PRO 13 2HG PRO 13 0.567 -1.914 -5.808 91 HG3 PRO 13 1HG PRO 13 -0.280 -0.604 -6.650 92 HD2 PRO 13 2HD PRO 13 0.837 -0.652 -3.874 93 HD3 PRO 13 1HD PRO 13 0.744 0.689 -5.033 94 H CYS 14 H CYS 14 -3.031 -3.143 -3.991 95 HA CYS 14 HA CYS 14 -2.828 -3.111 -1.046 96 HB2 CYS 14 2HB CYS 14 -5.179 -3.028 -1.892 97 HB3 CYS 14 1HB CYS 14 -4.897 -4.572 -2.699 98 H CYS 15 H CYS 15 -1.867 -4.839 -0.068 99 HA CYS 15 HA CYS 15 -1.008 -7.035 -1.852 100 HB2 CYS 15 2HB CYS 15 0.909 -7.014 0.073 101 HB3 CYS 15 1HB CYS 15 1.054 -6.172 -1.473
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