NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
570638 | 2m7d | 19183 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ASP 1 HT1 ASP 1 -5.139 -4.225 6.710 2 H2 ASP 1 HT2 ASP 1 -4.718 -4.962 5.220 3 H3 ASP 1 HT3 ASP 1 -5.536 -5.867 6.424 4 HA ASP 1 HA ASP 1 -7.135 -5.362 4.885 5 HB2 ASP 1 HB2 ASP 1 -8.664 -3.981 6.157 6 HB3 ASP 1 HB3 ASP 1 -7.707 -4.946 7.275 7 H ALA 2 H ALA 2 -5.262 -2.438 5.649 8 HA ALA 2 HA ALA 2 -5.814 -1.459 2.940 9 HB1 ALA 2 HB1 ALA 2 -7.146 -0.386 5.027 10 HB2 ALA 2 HB2 ALA 2 -6.714 0.509 3.571 11 HB3 ALA 2 HB3 ALA 2 -5.707 0.631 5.012 12 H TYR 3 H TYR 3 -4.088 -0.250 5.826 13 HA TYR 3 HA TYR 3 -1.851 0.626 4.302 14 HB2 TYR 3 HB2 TYR 3 -2.728 1.389 6.670 15 HB3 TYR 3 HB3 TYR 3 -1.630 0.138 7.242 16 HD1 TYR 3 HD1 TYR 3 -1.863 3.403 5.544 17 HD2 TYR 3 HD2 TYR 3 0.760 0.408 7.073 18 HE1 TYR 3 HE1 TYR 3 0.015 4.979 5.419 19 HE2 TYR 3 HE2 TYR 3 2.644 1.979 6.928 20 HH TYR 3 HH TYR 3 2.861 4.441 5.195 21 H ALA 4 H ALA 4 -2.288 -2.103 6.568 22 HA ALA 4 HA ALA 4 0.278 -3.223 6.133 23 HB1 ALA 4 HB1 ALA 4 -2.196 -4.731 6.973 24 HB2 ALA 4 HB2 ALA 4 -1.258 -3.719 8.070 25 HB3 ALA 4 HB3 ALA 4 -0.514 -5.131 7.320 26 H GLN 5 H GLN 5 -2.828 -3.540 4.509 27 HA GLN 5 HA GLN 5 -2.157 -5.778 2.893 28 HB2 GLN 5 HB2 GLN 5 -4.480 -5.159 3.271 29 HB3 GLN 5 HB3 GLN 5 -4.217 -3.591 2.521 30 HG2 GLN 5 HG2 GLN 5 -5.328 -4.901 0.923 31 HG3 GLN 5 HG3 GLN 5 -3.644 -4.832 0.409 32 HE21 GLN 5 HE21 GLN 5 -2.595 -6.688 0.055 33 HE22 GLN 5 HE22 GLN 5 -3.194 -8.259 0.452 34 H TRP 6 H TRP 6 -1.896 -2.276 2.506 35 HA TRP 6 HA TRP 6 -1.140 -2.190 -0.196 36 HB2 TRP 6 HB2 TRP 6 -1.800 -0.184 1.046 37 HB3 TRP 6 HB3 TRP 6 -0.383 -0.332 2.072 38 HD1 TRP 6 HD1 TRP 6 -1.224 0.282 -1.648 39 HE1 TRP 6 HE1 TRP 6 0.622 1.751 -2.648 40 HE3 TRP 6 HE3 TRP 6 1.879 0.569 2.404 41 HZ2 TRP 6 HZ2 TRP 6 3.062 2.896 -1.847 42 HZ3 TRP 6 HZ3 TRP 6 3.952 1.890 2.204 43 HH2 TRP 6 HH2 TRP 6 4.523 3.040 0.119 44 H LEU 7 H LEU 7 0.820 -2.300 2.760 45 HA LEU 7 HA LEU 7 3.336 -2.351 1.483 46 HB2 LEU 7 HB2 LEU 7 2.514 -3.401 4.193 47 HB3 LEU 7 HB3 LEU 7 4.170 -3.173 3.668 48 HG LEU 7 HG LEU 7 2.222 -0.882 3.748 49 HD11 LEU 7 HD11 LEU 7 4.056 -1.722 5.986 50 HD12 LEU 7 HD12 LEU 7 2.308 -1.954 5.975 51 HD13 LEU 7 HD13 LEU 7 2.981 -0.325 5.958 52 HD21 LEU 7 HD21 LEU 7 4.164 -0.362 2.502 53 HD22 LEU 7 HD22 LEU 7 5.220 -1.133 3.687 54 HD23 LEU 7 HD23 LEU 7 4.391 0.371 4.091 55 H ALA 8 H ALA 8 1.076 -4.885 2.423 56 HA ALA 8 HA ALA 8 2.850 -7.057 1.825 57 HB1 ALA 8 HB1 ALA 8 0.606 -8.358 1.908 58 HB2 ALA 8 HB2 ALA 8 -0.051 -6.837 2.514 59 HB3 ALA 8 HB3 ALA 8 1.252 -7.645 3.386 60 H ASP 9 H ASP 9 0.829 -5.015 -0.071 61 HA ASP 9 HA ASP 9 0.538 -6.924 -2.243 62 HB2 ASP 9 HB2 ASP 9 -0.867 -4.614 -1.422 63 HB3 ASP 9 HB3 ASP 9 -0.167 -4.231 -2.991 64 H DAL 10 H DAL 10 3.191 -5.590 -1.261 65 HA DAL 10 HA DAL 10 4.174 -4.994 -3.962 66 HB1 DAL 10 HB1 DAL 10 5.746 -5.773 -1.516 67 HB2 DAL 10 HB2 DAL 10 6.349 -5.649 -3.169 68 HB3 DAL 10 HB3 DAL 10 5.180 -6.901 -2.747 69 H GLY 11 H GLY 11 3.097 -3.280 -1.405 70 HA2 GLY 11 HA2 GLY 11 3.473 -1.176 -0.566 71 HA3 GLY 11 HA3 GLY 11 5.180 -1.426 -0.902 72 H TRP 12 H TRP 12 6.084 -0.578 -2.741 73 HA TRP 12 HA TRP 12 4.387 1.332 -4.162 74 HB2 TRP 12 HB2 TRP 12 7.320 1.159 -3.612 75 HB3 TRP 12 HB3 TRP 12 6.762 2.103 -4.994 76 HD1 TRP 12 HD1 TRP 12 7.471 2.496 -1.440 77 HE1 TRP 12 HE1 TRP 12 6.317 4.581 -0.468 78 HE3 TRP 12 HE3 TRP 12 4.244 3.514 -5.285 79 HZ2 TRP 12 HZ2 TRP 12 4.298 6.387 -1.217 80 HZ3 TRP 12 HZ3 TRP 12 2.748 5.448 -5.083 81 HH2 TRP 12 HH2 TRP 12 2.774 6.862 -3.087 82 H ALA 13 H ALA 13 4.851 -1.722 -4.670 83 HA ALA 13 HA ALA 13 5.762 -1.664 -7.429 84 HB1 ALA 13 HB1 ALA 13 5.407 -3.707 -5.389 85 HB2 ALA 13 HB2 ALA 13 6.470 -3.680 -6.794 86 HB3 ALA 13 HB3 ALA 13 4.795 -4.200 -6.968 87 H SER 14 H SER 14 2.817 -1.883 -5.564 88 HA SER 14 HA SER 14 1.052 -2.705 -7.599 89 HB2 SER 14 HB2 SER 14 -0.612 -1.321 -6.043 90 HB3 SER 14 HB3 SER 14 0.047 -2.871 -5.528 91 HG SER 14 HG SER 14 1.203 -1.896 -4.042 92 H DAL 15 H DAL 15 2.469 0.389 -6.814 93 HA DAL 15 HA DAL 15 1.230 1.533 -9.211 94 HB1 DAL 15 HB1 DAL 15 3.814 1.825 -7.883 95 HB2 DAL 15 HB2 DAL 15 3.109 3.343 -8.436 96 HB3 DAL 15 HB3 DAL 15 3.373 2.027 -9.578 97 H ARG 16 H ARG 16 -0.066 1.315 -6.504 98 HA ARG 16 HA ARG 16 -1.073 4.039 -6.408 99 HB2 ARG 16 HB2 ARG 16 -2.895 3.162 -5.186 100 HB3 ARG 16 HB3 ARG 16 -2.495 1.862 -6.306 101 HG2 ARG 16 HG2 ARG 16 -0.996 1.056 -4.287 102 HG3 ARG 16 HG3 ARG 16 -2.164 1.999 -3.357 103 HD2 ARG 16 HD2 ARG 16 -3.991 0.729 -4.439 104 HD3 ARG 16 HD3 ARG 16 -2.783 -0.248 -5.269 105 HE ARG 16 HE ARG 16 -2.434 -1.420 -3.336 106 HH11 ARG 16 HH11 ARG 16 -4.240 1.482 -2.566 107 HH12 ARG 16 HH12 ARG 16 -4.574 0.988 -0.941 108 HH21 ARG 16 HH21 ARG 16 -2.881 -2.064 -1.196 109 HH22 ARG 16 HH22 ARG 16 -3.802 -1.023 -0.162 110 HA PRO 17 HA PRO 17 1.199 5.116 -2.752 111 HB2 PRO 17 HB2 PRO 17 -0.615 7.139 -1.944 112 HB3 PRO 17 HB3 PRO 17 0.828 7.330 -2.942 113 HG2 PRO 17 HG2 PRO 17 -1.811 7.686 -3.787 114 HG3 PRO 17 HG3 PRO 17 -0.401 7.489 -4.840 115 HD2 PRO 17 HD2 PRO 17 -2.459 5.489 -4.034 116 HD3 PRO 17 HD3 PRO 17 -1.575 5.654 -5.561 117 HA PRO 18 HA PRO 18 -0.363 3.314 0.934 118 HB2 PRO 18 HB2 PRO 18 0.326 5.217 2.822 119 HB3 PRO 18 HB3 PRO 18 1.407 3.980 2.195 120 HG2 PRO 18 HG2 PRO 18 1.177 6.854 1.468 121 HG3 PRO 18 HG3 PRO 18 2.619 5.828 1.552 122 HD2 PRO 18 HD2 PRO 18 1.462 6.528 -0.787 123 HD3 PRO 18 HD3 PRO 18 2.287 4.975 -0.558 124 HA PRO 19 HA PRO 19 -4.288 5.230 1.754 125 HB2 PRO 19 HB2 PRO 19 -5.193 3.408 3.568 126 HB3 PRO 19 HB3 PRO 19 -5.160 3.145 1.836 127 HG2 PRO 19 HG2 PRO 19 -3.476 1.977 3.904 128 HG3 PRO 19 HG3 PRO 19 -3.843 1.386 2.285 129 HD2 PRO 19 HD2 PRO 19 -1.470 2.699 3.131 130 HD3 PRO 19 HD3 PRO 19 -1.926 2.223 1.487 131 H SER 20 H SER 20 -4.503 7.018 2.923 132 HA SER 20 HA SER 20 -3.567 7.020 5.715 133 HB2 SER 20 HB2 SER 20 -3.552 9.535 5.452 134 HB3 SER 20 HB3 SER 20 -2.377 8.675 4.459 135 HG SER 20 HG SER 20 -3.415 9.262 2.705 Start of MODEL 2 1 H1 ASP 1 HT1 ASP 1 -9.381 -1.435 7.709 2 H2 ASP 1 HT2 ASP 1 -9.249 -2.800 6.677 3 H3 ASP 1 HT3 ASP 1 -9.242 -1.216 6.015 4 HA ASP 1 HA ASP 1 -7.195 -0.735 7.120 5 HB2 ASP 1 HB2 ASP 1 -7.824 -2.503 8.940 6 HB3 ASP 1 HB3 ASP 1 -7.014 -3.641 7.869 7 H ALA 2 H ALA 2 -6.055 -0.464 5.315 8 HA ALA 2 HA ALA 2 -5.448 -2.830 3.667 9 HB1 ALA 2 HB1 ALA 2 -5.829 -1.687 1.676 10 HB2 ALA 2 HB2 ALA 2 -5.790 -0.109 2.462 11 HB3 ALA 2 HB3 ALA 2 -7.166 -1.183 2.710 12 H TYR 3 H TYR 3 -4.025 -0.859 5.753 13 HA TYR 3 HA TYR 3 -1.821 0.180 4.281 14 HB2 TYR 3 HB2 TYR 3 -2.743 0.814 6.670 15 HB3 TYR 3 HB3 TYR 3 -1.588 -0.403 7.199 16 HD1 TYR 3 HD1 TYR 3 -1.973 2.905 5.615 17 HD2 TYR 3 HD2 TYR 3 0.787 -0.014 7.045 18 HE1 TYR 3 HE1 TYR 3 -0.171 4.569 5.543 19 HE2 TYR 3 HE2 TYR 3 2.596 1.647 6.952 20 HH TYR 3 HH TYR 3 2.712 4.157 5.305 21 H ALA 4 H ALA 4 -2.084 -2.614 6.500 22 HA ALA 4 HA ALA 4 0.523 -3.586 6.019 23 HB1 ALA 4 HB1 ALA 4 -0.398 -5.755 6.902 24 HB2 ALA 4 HB2 ALA 4 -1.976 -4.972 6.981 25 HB3 ALA 4 HB3 ALA 4 -0.638 -4.359 7.952 26 H GLN 5 H GLN 5 -2.565 -4.096 4.394 27 HA GLN 5 HA GLN 5 -1.743 -6.207 2.696 28 HB2 GLN 5 HB2 GLN 5 -4.107 -5.703 3.135 29 HB3 GLN 5 HB3 GLN 5 -3.934 -4.151 2.329 30 HG2 GLN 5 HG2 GLN 5 -4.941 -5.506 0.738 31 HG3 GLN 5 HG3 GLN 5 -3.241 -5.497 0.279 32 HE21 GLN 5 HE21 GLN 5 -2.000 -7.360 0.584 33 HE22 GLN 5 HE22 GLN 5 -2.726 -8.906 0.846 34 H TRP 6 H TRP 6 -1.713 -2.682 2.411 35 HA TRP 6 HA TRP 6 -0.980 -2.466 -0.290 36 HB2 TRP 6 HB2 TRP 6 -1.737 -0.539 1.020 37 HB3 TRP 6 HB3 TRP 6 -0.306 -0.642 2.031 38 HD1 TRP 6 HD1 TRP 6 -1.211 0.054 -1.662 39 HE1 TRP 6 HE1 TRP 6 0.540 1.663 -2.617 40 HE3 TRP 6 HE3 TRP 6 1.913 0.361 2.375 41 HZ2 TRP 6 HZ2 TRP 6 2.920 2.913 -1.791 42 HZ3 TRP 6 HZ3 TRP 6 3.908 1.801 2.208 43 HH2 TRP 6 HH2 TRP 6 4.392 3.061 0.166 44 H LEU 7 H LEU 7 0.998 -2.570 2.650 45 HA LEU 7 HA LEU 7 3.507 -2.437 1.367 46 HB2 LEU 7 HB2 LEU 7 2.755 -3.620 4.042 47 HB3 LEU 7 HB3 LEU 7 4.393 -3.281 3.523 48 HG LEU 7 HG LEU 7 2.315 -1.112 3.687 49 HD11 LEU 7 HD11 LEU 7 2.503 -2.262 5.875 50 HD12 LEU 7 HD12 LEU 7 3.049 -0.586 5.906 51 HD13 LEU 7 HD13 LEU 7 4.228 -1.897 5.876 52 HD21 LEU 7 HD21 LEU 7 4.407 0.258 4.046 53 HD22 LEU 7 HD22 LEU 7 4.208 -0.438 2.438 54 HD23 LEU 7 HD23 LEU 7 5.321 -1.179 3.589 55 H ALA 8 H ALA 8 1.403 -5.131 2.226 56 HA ALA 8 HA ALA 8 3.302 -7.170 1.548 57 HB1 ALA 8 HB1 ALA 8 1.847 -8.143 2.957 58 HB2 ALA 8 HB2 ALA 8 0.919 -8.455 1.490 59 HB3 ALA 8 HB3 ALA 8 0.525 -7.066 2.503 60 H ASP 9 H ASP 9 1.159 -5.188 -0.272 61 HA ASP 9 HA ASP 9 0.972 -7.045 -2.503 62 HB2 ASP 9 HB2 ASP 9 -0.385 -4.574 -1.696 63 HB3 ASP 9 HB3 ASP 9 -0.012 -4.622 -3.415 64 H DAL 10 H DAL 10 3.540 -5.580 -1.497 65 HA DAL 10 HA DAL 10 4.457 -4.828 -4.182 66 HB1 DAL 10 HB1 DAL 10 6.684 -5.354 -3.407 67 HB2 DAL 10 HB2 DAL 10 5.601 -6.704 -3.070 68 HB3 DAL 10 HB3 DAL 10 6.080 -5.612 -1.770 69 H GLY 11 H GLY 11 3.286 -3.271 -1.576 70 HA2 GLY 11 HA2 GLY 11 3.529 -1.177 -0.666 71 HA3 GLY 11 HA3 GLY 11 5.248 -1.309 -1.006 72 H TRP 12 H TRP 12 6.097 -0.342 -2.809 73 HA TRP 12 HA TRP 12 4.299 1.522 -4.159 74 HB2 TRP 12 HB2 TRP 12 7.243 1.463 -3.642 75 HB3 TRP 12 HB3 TRP 12 6.626 2.432 -4.981 76 HD1 TRP 12 HD1 TRP 12 7.350 2.709 -1.415 77 HE1 TRP 12 HE1 TRP 12 6.123 4.707 -0.354 78 HE3 TRP 12 HE3 TRP 12 4.061 3.756 -5.200 79 HZ2 TRP 12 HZ2 TRP 12 4.031 6.461 -1.018 80 HZ3 TRP 12 HZ3 TRP 12 2.495 5.623 -4.913 81 HH2 TRP 12 HH2 TRP 12 2.478 6.953 -2.860 82 H ALA 13 H ALA 13 5.072 -1.514 -4.770 83 HA ALA 13 HA ALA 13 5.893 -1.279 -7.535 84 HB1 ALA 13 HB1 ALA 13 4.917 -3.894 -6.800 85 HB2 ALA 13 HB2 ALA 13 6.079 -3.288 -5.620 86 HB3 ALA 13 HB3 ALA 13 6.526 -3.396 -7.322 87 H SER 14 H SER 14 2.968 -1.751 -5.677 88 HA SER 14 HA SER 14 1.264 -2.607 -7.752 89 HB2 SER 14 HB2 SER 14 -0.499 -1.402 -6.171 90 HB3 SER 14 HB3 SER 14 0.273 -2.908 -5.687 91 HG SER 14 HG SER 14 1.361 -1.882 -4.178 92 H DAL 15 H DAL 15 2.482 0.531 -6.829 93 HA DAL 15 HA DAL 15 1.206 1.692 -9.201 94 HB1 DAL 15 HB1 DAL 15 3.048 2.926 -9.509 95 HB2 DAL 15 HB2 DAL 15 3.800 1.725 -8.460 96 HB3 DAL 15 HB3 DAL 15 3.246 3.259 -7.788 97 H ARG 16 H ARG 16 -0.097 1.318 -6.523 98 HA ARG 16 HA ARG 16 -1.207 3.996 -6.332 99 HB2 ARG 16 HB2 ARG 16 -3.018 3.016 -5.193 100 HB3 ARG 16 HB3 ARG 16 -2.543 1.756 -6.329 101 HG2 ARG 16 HG2 ARG 16 -1.138 0.817 -4.395 102 HG3 ARG 16 HG3 ARG 16 -2.109 1.877 -3.366 103 HD2 ARG 16 HD2 ARG 16 -4.146 0.815 -4.476 104 HD3 ARG 16 HD3 ARG 16 -3.037 -0.405 -5.094 105 HE ARG 16 HE ARG 16 -3.818 0.009 -2.307 106 HH11 ARG 16 HH11 ARG 16 -1.907 -1.796 -4.627 107 HH12 ARG 16 HH12 ARG 16 -1.634 -3.121 -3.550 108 HH21 ARG 16 HH21 ARG 16 -3.450 -1.742 -0.898 109 HH22 ARG 16 HH22 ARG 16 -2.511 -3.094 -1.437 110 HA PRO 17 HA PRO 17 0.981 5.039 -2.619 111 HB2 PRO 17 HB2 PRO 17 -0.949 6.927 -1.744 112 HB3 PRO 17 HB3 PRO 17 0.498 7.237 -2.706 113 HG2 PRO 17 HG2 PRO 17 -2.136 7.502 -3.587 114 HG3 PRO 17 HG3 PRO 17 -0.704 7.405 -4.623 115 HD2 PRO 17 HD2 PRO 17 -2.684 5.287 -3.921 116 HD3 PRO 17 HD3 PRO 17 -1.789 5.550 -5.429 117 HA PRO 18 HA PRO 18 -0.505 3.041 0.999 118 HB2 PRO 18 HB2 PRO 18 0.112 4.877 2.961 119 HB3 PRO 18 HB3 PRO 18 1.252 3.738 2.260 120 HG2 PRO 18 HG2 PRO 18 0.842 6.628 1.678 121 HG3 PRO 18 HG3 PRO 18 2.347 5.692 1.713 122 HD2 PRO 18 HD2 PRO 18 1.135 6.424 -0.590 123 HD3 PRO 18 HD3 PRO 18 2.062 4.920 -0.434 124 HA PRO 19 HA PRO 19 -4.498 4.750 1.925 125 HB2 PRO 19 HB2 PRO 19 -5.299 2.820 3.675 126 HB3 PRO 19 HB3 PRO 19 -5.276 2.628 1.934 127 HG2 PRO 19 HG2 PRO 19 -3.523 1.449 3.935 128 HG3 PRO 19 HG3 PRO 19 -3.874 0.916 2.292 129 HD2 PRO 19 HD2 PRO 19 -1.558 2.303 3.188 130 HD3 PRO 19 HD3 PRO 19 -1.998 1.867 1.530 131 H SER 20 H SER 20 -4.731 6.500 3.147 132 HA SER 20 HA SER 20 -4.690 6.317 6.012 133 HB2 SER 20 HB2 SER 20 -2.361 7.363 4.602 134 HB3 SER 20 HB3 SER 20 -3.034 8.526 5.744 135 HG SER 20 HG SER 20 -2.633 7.169 7.388 Start of MODEL 3 1 H1 ASP 1 HT1 ASP 1 -8.758 -3.801 6.419 2 H2 ASP 1 HT2 ASP 1 -8.165 -4.968 7.529 3 H3 ASP 1 HT3 ASP 1 -8.061 -5.256 5.840 4 HA ASP 1 HA ASP 1 -6.674 -3.135 7.342 5 HB2 ASP 1 HB2 ASP 1 -6.022 -5.914 6.582 6 HB3 ASP 1 HB3 ASP 1 -4.765 -4.732 6.229 7 H ALA 2 H ALA 2 -5.462 -1.717 6.131 8 HA ALA 2 HA ALA 2 -5.693 -1.922 3.200 9 HB1 ALA 2 HB1 ALA 2 -7.278 -0.254 4.282 10 HB2 ALA 2 HB2 ALA 2 -6.253 0.345 2.978 11 HB3 ALA 2 HB3 ALA 2 -5.842 0.698 4.656 12 H TYR 3 H TYR 3 -4.016 -0.142 5.808 13 HA TYR 3 HA TYR 3 -1.791 0.608 4.245 14 HB2 TYR 3 HB2 TYR 3 -2.602 1.427 6.619 15 HB3 TYR 3 HB3 TYR 3 -1.502 0.178 7.190 16 HD1 TYR 3 HD2 TYR 3 0.901 0.390 6.857 17 HD2 TYR 3 HD1 TYR 3 -1.765 3.447 5.541 18 HE1 TYR 3 HE2 TYR 3 2.793 1.944 6.643 19 HE2 TYR 3 HE1 TYR 3 0.122 5.006 5.348 20 HH TYR 3 HH TYR 3 2.787 4.872 6.704 21 H ALA 4 H ALA 4 -2.264 -2.120 6.480 22 HA ALA 4 HA ALA 4 0.318 -3.238 6.071 23 HB1 ALA 4 HB1 ALA 4 -0.641 -5.264 7.118 24 HB2 ALA 4 HB2 ALA 4 -2.236 -4.515 7.054 25 HB3 ALA 4 HB3 ALA 4 -0.966 -3.800 8.046 26 H GLN 5 H GLN 5 -2.776 -3.527 4.418 27 HA GLN 5 HA GLN 5 -2.085 -5.794 2.832 28 HB2 GLN 5 HB2 GLN 5 -4.416 -5.223 3.189 29 HB3 GLN 5 HB3 GLN 5 -4.179 -3.644 2.454 30 HG2 GLN 5 HG2 GLN 5 -5.295 -5.095 0.903 31 HG3 GLN 5 HG3 GLN 5 -3.673 -4.737 0.317 32 HE21 GLN 5 HE21 GLN 5 -2.535 -6.402 -0.392 33 HE22 GLN 5 HE22 GLN 5 -2.793 -8.058 0.027 34 H TRP 6 H TRP 6 -1.851 -2.295 2.430 35 HA TRP 6 HA TRP 6 -1.104 -2.199 -0.271 36 HB2 TRP 6 HB2 TRP 6 -1.753 -0.198 0.985 37 HB3 TRP 6 HB3 TRP 6 -0.332 -0.354 2.005 38 HD1 TRP 6 HD1 TRP 6 -1.168 0.251 -1.718 39 HE1 TRP 6 HE1 TRP 6 0.663 1.742 -2.713 40 HE3 TRP 6 HE3 TRP 6 1.914 0.585 2.347 41 HZ2 TRP 6 HZ2 TRP 6 3.085 2.917 -1.904 42 HZ3 TRP 6 HZ3 TRP 6 3.973 1.928 2.150 43 HH2 TRP 6 HH2 TRP 6 4.537 3.082 0.066 44 H LEU 7 H LEU 7 0.878 -2.313 2.674 45 HA LEU 7 HA LEU 7 3.385 -2.367 1.387 46 HB2 LEU 7 HB2 LEU 7 2.541 -3.399 4.096 47 HB3 LEU 7 HB3 LEU 7 4.206 -3.259 3.572 48 HG LEU 7 HG LEU 7 2.369 -0.879 3.656 49 HD11 LEU 7 HD11 LEU 7 4.237 -1.734 5.855 50 HD12 LEU 7 HD12 LEU 7 2.492 -1.992 5.886 51 HD13 LEU 7 HD13 LEU 7 3.141 -0.352 5.846 52 HD21 LEU 7 HD21 LEU 7 4.225 -0.276 2.429 53 HD22 LEU 7 HD22 LEU 7 5.304 -1.331 3.342 54 HD23 LEU 7 HD23 LEU 7 4.722 0.170 4.061 55 H ALA 8 H ALA 8 1.127 -4.907 2.317 56 HA ALA 8 HA ALA 8 2.887 -7.082 1.720 57 HB1 ALA 8 HB1 ALA 8 0.695 -8.403 1.783 58 HB2 ALA 8 HB2 ALA 8 -0.058 -6.881 2.261 59 HB3 ALA 8 HB3 ALA 8 1.208 -7.592 3.262 60 H ASP 9 H ASP 9 0.857 -5.035 -0.193 61 HA ASP 9 HA ASP 9 0.644 -6.918 -2.392 62 HB2 ASP 9 HB2 ASP 9 -0.914 -4.804 -1.564 63 HB3 ASP 9 HB3 ASP 9 -0.064 -4.126 -2.948 64 H DAL 10 H DAL 10 3.276 -5.594 -1.369 65 HA DAL 10 HA DAL 10 4.281 -4.955 -4.049 66 HB1 DAL 10 HB1 DAL 10 5.297 -6.858 -2.854 67 HB2 DAL 10 HB2 DAL 10 5.822 -5.748 -1.588 68 HB3 DAL 10 HB3 DAL 10 6.459 -5.583 -3.224 69 H GLY 11 H GLY 11 3.177 -3.263 -1.477 70 HA2 GLY 11 HA2 GLY 11 3.531 -1.157 -0.633 71 HA3 GLY 11 HA3 GLY 11 5.242 -1.395 -0.961 72 H TRP 12 H TRP 12 6.151 -0.515 -2.778 73 HA TRP 12 HA TRP 12 4.448 1.382 -4.205 74 HB2 TRP 12 HB2 TRP 12 7.374 1.235 -3.624 75 HB3 TRP 12 HB3 TRP 12 6.828 2.171 -5.016 76 HD1 TRP 12 HD1 TRP 12 7.500 2.594 -1.463 77 HE1 TRP 12 HE1 TRP 12 6.308 4.666 -0.510 78 HE3 TRP 12 HE3 TRP 12 4.283 3.539 -5.334 79 HZ2 TRP 12 HZ2 TRP 12 4.265 6.435 -1.283 80 HZ3 TRP 12 HZ3 TRP 12 2.756 5.451 -5.152 81 HH2 TRP 12 HH2 TRP 12 2.747 6.877 -3.166 82 H ALA 13 H ALA 13 4.990 -1.675 -4.723 83 HA ALA 13 HA ALA 13 5.899 -1.571 -7.480 84 HB1 ALA 13 HB1 ALA 13 5.684 -3.607 -5.454 85 HB2 ALA 13 HB2 ALA 13 6.614 -3.603 -6.951 86 HB3 ALA 13 HB3 ALA 13 4.933 -4.134 -6.960 87 H SER 14 H SER 14 2.946 -1.866 -5.633 88 HA SER 14 HA SER 14 1.220 -2.722 -7.687 89 HB2 SER 14 HB2 SER 14 -0.498 -1.390 -6.155 90 HB3 SER 14 HB3 SER 14 0.205 -2.915 -5.620 91 HG SER 14 HG SER 14 1.329 -1.890 -4.137 92 H DAL 15 H DAL 15 2.559 0.403 -6.876 93 HA DAL 15 HA DAL 15 1.321 1.523 -9.286 94 HB1 DAL 15 HB1 DAL 15 3.924 1.685 -8.138 95 HB2 DAL 15 HB2 DAL 15 3.240 3.306 -8.248 96 HB3 DAL 15 HB3 DAL 15 3.351 2.297 -9.689 97 H ARG 16 H ARG 16 0.007 1.276 -6.594 98 HA ARG 16 HA ARG 16 -1.049 3.981 -6.500 99 HB2 ARG 16 HB2 ARG 16 -2.871 3.074 -5.311 100 HB3 ARG 16 HB3 ARG 16 -2.428 1.769 -6.410 101 HG2 ARG 16 HG2 ARG 16 -1.004 0.899 -4.440 102 HG3 ARG 16 HG3 ARG 16 -2.001 1.972 -3.453 103 HD2 ARG 16 HD2 ARG 16 -4.018 0.863 -4.405 104 HD3 ARG 16 HD3 ARG 16 -2.951 -0.274 -5.226 105 HE ARG 16 HE ARG 16 -2.648 -1.376 -3.247 106 HH11 ARG 16 HH11 ARG 16 -4.055 1.757 -2.559 107 HH12 ARG 16 HH12 ARG 16 -4.342 1.398 -0.890 108 HH21 ARG 16 HH21 ARG 16 -3.023 -1.841 -1.050 109 HH22 ARG 16 HH22 ARG 16 -3.755 -0.646 -0.032 110 HA PRO 17 HA PRO 17 1.178 5.097 -2.830 111 HB2 PRO 17 HB2 PRO 17 -0.680 7.086 -2.036 112 HB3 PRO 17 HB3 PRO 17 0.769 7.304 -3.020 113 HG2 PRO 17 HG2 PRO 17 -1.865 7.614 -3.892 114 HG3 PRO 17 HG3 PRO 17 -0.444 7.434 -4.932 115 HD2 PRO 17 HD2 PRO 17 -2.478 5.405 -4.134 116 HD3 PRO 17 HD3 PRO 17 -1.587 5.581 -5.656 117 HA PRO 18 HA PRO 18 -0.368 3.286 0.865 118 HB2 PRO 18 HB2 PRO 18 0.308 5.189 2.746 119 HB3 PRO 18 HB3 PRO 18 1.411 3.983 2.098 120 HG2 PRO 18 HG2 PRO 18 1.087 6.853 1.372 121 HG3 PRO 18 HG3 PRO 18 2.566 5.881 1.473 122 HD2 PRO 18 HD2 PRO 18 1.416 6.515 -0.880 123 HD3 PRO 18 HD3 PRO 18 2.263 4.977 -0.625 124 HA PRO 19 HA PRO 19 -4.304 5.155 1.734 125 HB2 PRO 19 HB2 PRO 19 -5.143 3.371 3.613 126 HB3 PRO 19 HB3 PRO 19 -5.130 3.051 1.891 127 HG2 PRO 19 HG2 PRO 19 -3.392 1.990 3.970 128 HG3 PRO 19 HG3 PRO 19 -3.772 1.335 2.380 129 HD2 PRO 19 HD2 PRO 19 -1.413 2.723 3.139 130 HD3 PRO 19 HD3 PRO 19 -1.886 2.182 1.520 131 H SER 20 H SER 20 -4.991 6.741 3.047 132 HA SER 20 HA SER 20 -3.482 7.280 5.483 133 HB2 SER 20 HB2 SER 20 -4.802 9.455 5.438 134 HB3 SER 20 HB3 SER 20 -3.710 9.192 4.079 135 HG SER 20 HG SER 20 -5.364 9.131 2.776 Start of MODEL 4 1 H1 ASP 1 HT1 ASP 1 -5.190 -5.607 7.173 2 H2 ASP 1 HT2 ASP 1 -4.577 -4.096 7.708 3 H3 ASP 1 HT3 ASP 1 -4.245 -4.645 6.116 4 HA ASP 1 HA ASP 1 -6.618 -4.588 5.643 5 HB2 ASP 1 HB2 ASP 1 -6.617 -3.427 8.430 6 HB3 ASP 1 HB3 ASP 1 -7.925 -3.115 7.293 7 H ALA 2 H ALA 2 -6.180 -3.309 3.957 8 HA ALA 2 HA ALA 2 -5.940 -1.426 2.712 9 HB1 ALA 2 HB1 ALA 2 -6.476 0.697 3.584 10 HB2 ALA 2 HB2 ALA 2 -6.047 0.221 5.226 11 HB3 ALA 2 HB3 ALA 2 -7.487 -0.449 4.462 12 H TYR 3 H TYR 3 -4.267 -0.351 5.684 13 HA TYR 3 HA TYR 3 -1.982 0.514 4.235 14 HB2 TYR 3 HB2 TYR 3 -2.903 1.229 6.606 15 HB3 TYR 3 HB3 TYR 3 -1.817 -0.039 7.165 16 HD1 TYR 3 HD1 TYR 3 -2.009 3.248 5.489 17 HD2 TYR 3 HD2 TYR 3 0.565 0.244 7.083 18 HE1 TYR 3 HE1 TYR 3 -0.126 4.822 5.426 19 HE2 TYR 3 HE2 TYR 3 2.454 1.814 6.998 20 HH TYR 3 HH TYR 3 2.748 4.255 5.294 21 H ALA 4 H ALA 4 -2.483 -2.245 6.450 22 HA ALA 4 HA ALA 4 0.077 -3.383 6.041 23 HB1 ALA 4 HB1 ALA 4 -2.341 -5.021 6.732 24 HB2 ALA 4 HB2 ALA 4 -1.661 -3.879 7.891 25 HB3 ALA 4 HB3 ALA 4 -0.675 -5.207 7.281 26 H GLN 5 H GLN 5 -2.986 -3.638 4.332 27 HA GLN 5 HA GLN 5 -2.287 -5.855 2.694 28 HB2 GLN 5 HB2 GLN 5 -4.614 -5.288 2.995 29 HB3 GLN 5 HB3 GLN 5 -4.350 -3.668 2.367 30 HG2 GLN 5 HG2 GLN 5 -5.425 -4.937 0.676 31 HG3 GLN 5 HG3 GLN 5 -3.753 -4.686 0.178 32 HE21 GLN 5 HE21 GLN 5 -6.129 -6.996 1.194 33 HE22 GLN 5 HE22 GLN 5 -5.203 -8.411 0.845 34 H TRP 6 H TRP 6 -2.004 -2.348 2.375 35 HA TRP 6 HA TRP 6 -1.186 -2.219 -0.308 36 HB2 TRP 6 HB2 TRP 6 -1.874 -0.235 0.955 37 HB3 TRP 6 HB3 TRP 6 -0.478 -0.399 2.007 38 HD1 TRP 6 HD1 TRP 6 -1.244 0.271 -1.719 39 HE1 TRP 6 HE1 TRP 6 0.617 1.763 -2.657 40 HE3 TRP 6 HE3 TRP 6 1.777 0.496 2.398 41 HZ2 TRP 6 HZ2 TRP 6 3.038 2.898 -1.788 42 HZ3 TRP 6 HZ3 TRP 6 3.851 1.823 2.260 43 HH2 TRP 6 HH2 TRP 6 4.458 3.011 0.208 44 H LEU 7 H LEU 7 0.704 -2.383 2.690 45 HA LEU 7 HA LEU 7 3.247 -2.414 1.472 46 HB2 LEU 7 HB2 LEU 7 2.364 -3.503 4.146 47 HB3 LEU 7 HB3 LEU 7 4.030 -3.265 3.663 48 HG LEU 7 HG LEU 7 2.074 -0.982 3.739 49 HD11 LEU 7 HD11 LEU 7 3.902 -1.774 5.993 50 HD12 LEU 7 HD12 LEU 7 2.179 -2.149 5.950 51 HD13 LEU 7 HD13 LEU 7 2.715 -0.469 5.967 52 HD21 LEU 7 HD21 LEU 7 4.023 -0.417 2.538 53 HD22 LEU 7 HD22 LEU 7 5.071 -1.225 3.705 54 HD23 LEU 7 HD23 LEU 7 4.241 0.267 4.149 55 H ALA 8 H ALA 8 0.970 -4.962 2.328 56 HA ALA 8 HA ALA 8 2.755 -7.126 1.743 57 HB1 ALA 8 HB1 ALA 8 -0.241 -7.076 2.078 58 HB2 ALA 8 HB2 ALA 8 0.955 -7.450 3.319 59 HB3 ALA 8 HB3 ALA 8 0.740 -8.536 1.947 60 H ASP 9 H ASP 9 0.810 -5.047 -0.185 61 HA ASP 9 HA ASP 9 0.584 -6.929 -2.392 62 HB2 ASP 9 HB2 ASP 9 -0.829 -4.593 -1.583 63 HB3 ASP 9 HB3 ASP 9 -0.140 -4.271 -3.170 64 H DAL 10 H DAL 10 3.199 -5.617 -1.319 65 HA DAL 10 HA DAL 10 4.255 -4.961 -3.977 66 HB1 DAL 10 HB1 DAL 10 6.407 -5.616 -3.138 67 HB2 DAL 10 HB2 DAL 10 5.237 -6.876 -2.744 68 HB3 DAL 10 HB3 DAL 10 5.770 -5.747 -1.498 69 H GLY 11 H GLY 11 3.085 -3.288 -1.435 70 HA2 GLY 11 HA2 GLY 11 3.417 -1.192 -0.558 71 HA3 GLY 11 HA3 GLY 11 5.136 -1.425 -0.843 72 H TRP 12 H TRP 12 6.090 -0.548 -2.641 73 HA TRP 12 HA TRP 12 4.430 1.374 -4.087 74 HB2 TRP 12 HB2 TRP 12 7.345 1.198 -3.453 75 HB3 TRP 12 HB3 TRP 12 6.825 2.163 -4.836 76 HD1 TRP 12 HD1 TRP 12 7.434 2.501 -1.257 77 HE1 TRP 12 HE1 TRP 12 6.252 4.571 -0.287 78 HE3 TRP 12 HE3 TRP 12 4.314 3.573 -5.174 79 HZ2 TRP 12 HZ2 TRP 12 4.250 6.385 -1.065 80 HZ3 TRP 12 HZ3 TRP 12 2.811 5.504 -4.986 81 HH2 TRP 12 HH2 TRP 12 2.779 6.887 -2.969 82 H ALA 13 H ALA 13 4.949 -1.680 -4.620 83 HA ALA 13 HA ALA 13 5.932 -1.571 -7.351 84 HB1 ALA 13 HB1 ALA 13 5.916 -3.542 -5.380 85 HB2 ALA 13 HB2 ALA 13 6.438 -3.712 -7.054 86 HB3 ALA 13 HB3 ALA 13 4.779 -4.106 -6.605 87 H SER 14 H SER 14 2.933 -1.830 -5.581 88 HA SER 14 HA SER 14 1.241 -2.634 -7.686 89 HB2 SER 14 HB2 SER 14 -0.485 -1.289 -6.164 90 HB3 SER 14 HB3 SER 14 0.168 -2.844 -5.654 91 HG SER 14 HG SER 14 1.272 -1.887 -4.115 92 H DAL 15 H DAL 15 2.612 0.456 -6.806 93 HA DAL 15 HA DAL 15 1.433 1.630 -9.220 94 HB1 DAL 15 HB1 DAL 15 4.019 1.687 -8.109 95 HB2 DAL 15 HB2 DAL 15 3.383 3.329 -8.023 96 HB3 DAL 15 HB3 DAL 15 3.439 2.485 -9.570 97 H ARG 16 H ARG 16 0.065 1.360 -6.552 98 HA ARG 16 HA ARG 16 -0.965 4.075 -6.443 99 HB2 ARG 16 HB2 ARG 16 -2.812 3.168 -5.282 100 HB3 ARG 16 HB3 ARG 16 -2.374 1.886 -6.408 101 HG2 ARG 16 HG2 ARG 16 -0.926 1.052 -4.369 102 HG3 ARG 16 HG3 ARG 16 -2.108 1.987 -3.448 103 HD2 ARG 16 HD2 ARG 16 -3.915 0.735 -4.613 104 HD3 ARG 16 HD3 ARG 16 -2.678 -0.255 -5.382 105 HE ARG 16 HE ARG 16 -2.430 -1.418 -3.429 106 HH11 ARG 16 HH11 ARG 16 -4.212 1.520 -2.746 107 HH12 ARG 16 HH12 ARG 16 -4.610 1.047 -1.129 108 HH21 ARG 16 HH21 ARG 16 -2.962 -2.034 -1.299 109 HH22 ARG 16 HH22 ARG 16 -3.900 -0.969 -0.307 110 HA PRO 17 HA PRO 17 1.201 5.120 -2.714 111 HB2 PRO 17 HB2 PRO 17 -0.652 7.110 -1.919 112 HB3 PRO 17 HB3 PRO 17 0.813 7.332 -2.878 113 HG2 PRO 17 HG2 PRO 17 -1.811 7.674 -3.780 114 HG3 PRO 17 HG3 PRO 17 -0.374 7.513 -4.802 115 HD2 PRO 17 HD2 PRO 17 -2.428 5.475 -4.085 116 HD3 PRO 17 HD3 PRO 17 -1.503 5.675 -5.584 117 HA PRO 18 HA PRO 18 -0.430 3.255 0.910 118 HB2 PRO 18 HB2 PRO 18 0.209 5.123 2.843 119 HB3 PRO 18 HB3 PRO 18 1.314 3.912 2.209 120 HG2 PRO 18 HG2 PRO 18 1.061 6.798 1.535 121 HG3 PRO 18 HG3 PRO 18 2.515 5.790 1.631 122 HD2 PRO 18 HD2 PRO 18 1.396 6.518 -0.719 123 HD3 PRO 18 HD3 PRO 18 2.239 4.973 -0.501 124 HA PRO 19 HA PRO 19 -4.378 5.138 1.696 125 HB2 PRO 19 HB2 PRO 19 -5.321 3.261 3.423 126 HB3 PRO 19 HB3 PRO 19 -5.223 3.035 1.689 127 HG2 PRO 19 HG2 PRO 19 -3.592 1.852 3.795 128 HG3 PRO 19 HG3 PRO 19 -3.911 1.276 2.160 129 HD2 PRO 19 HD2 PRO 19 -1.572 2.598 3.081 130 HD3 PRO 19 HD3 PRO 19 -1.984 2.146 1.419 131 H SER 20 H SER 20 -4.688 6.870 2.931 132 HA SER 20 HA SER 20 -4.205 6.669 5.819 133 HB2 SER 20 HB2 SER 20 -2.306 7.861 4.554 134 HB3 SER 20 HB3 SER 20 -3.467 9.164 4.295 135 HG SER 20 HG SER 20 -2.018 8.622 6.479 Start of MODEL 5 1 H1 ASP 1 HT1 ASP 1 -6.251 -2.384 9.003 2 H2 ASP 1 HT2 ASP 1 -6.724 -1.331 7.733 3 H3 ASP 1 HT3 ASP 1 -5.070 -1.737 7.944 4 HA ASP 1 HA ASP 1 -5.688 -4.076 7.551 5 HB2 ASP 1 HB2 ASP 1 -8.175 -3.378 8.004 6 HB3 ASP 1 HB3 ASP 1 -8.179 -2.974 6.290 7 H ALA 2 H ALA 2 -6.753 -1.270 5.607 8 HA ALA 2 HA ALA 2 -5.842 -2.281 3.133 9 HB1 ALA 2 HB1 ALA 2 -6.371 -0.196 2.225 10 HB2 ALA 2 HB2 ALA 2 -6.067 0.645 3.745 11 HB3 ALA 2 HB3 ALA 2 -7.493 -0.377 3.573 12 H TYR 3 H TYR 3 -4.307 -0.274 5.597 13 HA TYR 3 HA TYR 3 -2.023 0.482 4.140 14 HB2 TYR 3 HB2 TYR 3 -2.925 1.246 6.500 15 HB3 TYR 3 HB3 TYR 3 -1.845 -0.013 7.084 16 HD1 TYR 3 HD1 TYR 3 -2.045 3.275 5.439 17 HD2 TYR 3 HD2 TYR 3 0.554 0.230 6.912 18 HE1 TYR 3 HE1 TYR 3 -0.156 4.843 5.361 19 HE2 TYR 3 HE2 TYR 3 2.447 1.794 6.814 20 HH TYR 3 HH TYR 3 2.390 4.757 6.863 21 H ALA 4 H ALA 4 -2.598 -2.306 6.265 22 HA ALA 4 HA ALA 4 0.008 -3.411 5.959 23 HB1 ALA 4 HB1 ALA 4 -2.471 -4.981 6.632 24 HB2 ALA 4 HB2 ALA 4 -1.676 -3.923 7.797 25 HB3 ALA 4 HB3 ALA 4 -0.806 -5.299 7.118 26 H GLN 5 H GLN 5 -3.018 -3.711 4.170 27 HA GLN 5 HA GLN 5 -2.225 -5.927 2.569 28 HB2 GLN 5 HB2 GLN 5 -4.583 -5.334 2.880 29 HB3 GLN 5 HB3 GLN 5 -4.315 -3.793 2.081 30 HG2 GLN 5 HG2 GLN 5 -5.350 -5.216 0.509 31 HG3 GLN 5 HG3 GLN 5 -3.658 -5.066 0.037 32 HE21 GLN 5 HE21 GLN 5 -2.426 -6.862 -0.108 33 HE22 GLN 5 HE22 GLN 5 -2.976 -8.456 0.267 34 H TRP 6 H TRP 6 -2.010 -2.422 2.251 35 HA TRP 6 HA TRP 6 -1.164 -2.270 -0.421 36 HB2 TRP 6 HB2 TRP 6 -1.896 -0.302 0.847 37 HB3 TRP 6 HB3 TRP 6 -0.506 -0.451 1.910 38 HD1 TRP 6 HD1 TRP 6 -1.256 0.230 -1.817 39 HE1 TRP 6 HE1 TRP 6 0.592 1.750 -2.735 40 HE3 TRP 6 HE3 TRP 6 1.739 0.464 2.318 41 HZ2 TRP 6 HZ2 TRP 6 2.998 2.907 -1.845 42 HZ3 TRP 6 HZ3 TRP 6 3.801 1.812 2.201 43 HH2 TRP 6 HH2 TRP 6 4.406 3.021 0.161 44 H LEU 7 H LEU 7 0.684 -2.433 2.603 45 HA LEU 7 HA LEU 7 3.245 -2.431 1.415 46 HB2 LEU 7 HB2 LEU 7 2.316 -3.501 4.081 47 HB3 LEU 7 HB3 LEU 7 3.997 -3.315 3.622 48 HG LEU 7 HG LEU 7 2.088 -0.988 3.664 49 HD11 LEU 7 HD11 LEU 7 3.927 -1.801 5.903 50 HD12 LEU 7 HD12 LEU 7 2.191 -2.115 5.887 51 HD13 LEU 7 HD13 LEU 7 2.786 -0.455 5.876 52 HD21 LEU 7 HD21 LEU 7 5.078 -1.292 3.577 53 HD22 LEU 7 HD22 LEU 7 4.293 0.220 4.034 54 HD23 LEU 7 HD23 LEU 7 4.023 -0.463 2.431 55 H ALA 8 H ALA 8 0.983 -5.006 2.234 56 HA ALA 8 HA ALA 8 2.800 -7.149 1.670 57 HB1 ALA 8 HB1 ALA 8 1.078 -8.586 2.216 58 HB2 ALA 8 HB2 ALA 8 -0.169 -7.488 1.623 59 HB3 ALA 8 HB3 ALA 8 0.657 -7.146 3.143 60 H ASP 9 H ASP 9 0.881 -5.075 -0.283 61 HA ASP 9 HA ASP 9 0.715 -6.947 -2.506 62 HB2 ASP 9 HB2 ASP 9 -0.710 -4.584 -1.718 63 HB3 ASP 9 HB3 ASP 9 -0.050 -4.339 -3.331 64 H DAL 10 H DAL 10 3.294 -5.620 -1.384 65 HA DAL 10 HA DAL 10 4.385 -4.931 -4.018 66 HB1 DAL 10 HB1 DAL 10 6.538 -5.534 -3.126 67 HB2 DAL 10 HB2 DAL 10 5.387 -6.826 -2.782 68 HB3 DAL 10 HB3 DAL 10 5.857 -5.700 -1.507 69 H GLY 11 H GLY 11 3.138 -3.280 -1.497 70 HA2 GLY 11 HA2 GLY 11 3.411 -1.178 -0.618 71 HA3 GLY 11 HA3 GLY 11 5.140 -1.380 -0.865 72 H TRP 12 H TRP 12 6.118 -0.482 -2.638 73 HA TRP 12 HA TRP 12 4.461 1.417 -4.116 74 HB2 TRP 12 HB2 TRP 12 7.366 1.276 -3.429 75 HB3 TRP 12 HB3 TRP 12 6.858 2.239 -4.818 76 HD1 TRP 12 HD1 TRP 12 7.395 2.564 -1.224 77 HE1 TRP 12 HE1 TRP 12 6.177 4.619 -0.268 78 HE3 TRP 12 HE3 TRP 12 4.346 3.632 -5.199 79 HZ2 TRP 12 HZ2 TRP 12 4.176 6.418 -1.075 80 HZ3 TRP 12 HZ3 TRP 12 2.823 5.549 -5.029 81 HH2 TRP 12 HH2 TRP 12 2.739 6.920 -3.006 82 H ALA 13 H ALA 13 5.087 -1.639 -4.639 83 HA ALA 13 HA ALA 13 6.103 -1.501 -7.352 84 HB1 ALA 13 HB1 ALA 13 6.595 -3.655 -7.095 85 HB2 ALA 13 HB2 ALA 13 4.955 -4.049 -6.583 86 HB3 ALA 13 HB3 ALA 13 6.131 -3.466 -5.405 87 H SER 14 H SER 14 3.072 -1.803 -5.649 88 HA SER 14 HA SER 14 1.440 -2.627 -7.795 89 HB2 SER 14 HB2 SER 14 -0.346 -1.337 -6.305 90 HB3 SER 14 HB3 SER 14 0.339 -2.873 -5.780 91 HG SER 14 HG SER 14 1.372 -1.887 -4.214 92 H DAL 15 H DAL 15 2.745 0.479 -6.872 93 HA DAL 15 HA DAL 15 1.587 1.646 -9.299 94 HB1 DAL 15 HB1 DAL 15 3.577 2.556 -9.605 95 HB2 DAL 15 HB2 DAL 15 4.151 1.737 -8.154 96 HB3 DAL 15 HB3 DAL 15 3.488 3.367 -8.042 97 H ARG 16 H ARG 16 0.183 1.337 -6.648 98 HA ARG 16 HA ARG 16 -0.905 4.031 -6.550 99 HB2 ARG 16 HB2 ARG 16 -2.748 3.081 -5.407 100 HB3 ARG 16 HB3 ARG 16 -2.276 1.824 -6.548 101 HG2 ARG 16 HG2 ARG 16 -0.812 1.044 -4.461 102 HG3 ARG 16 HG3 ARG 16 -2.110 1.869 -3.592 103 HD2 ARG 16 HD2 ARG 16 -3.746 0.513 -4.905 104 HD3 ARG 16 HD3 ARG 16 -2.385 -0.382 -5.578 105 HE ARG 16 HE ARG 16 -2.202 -1.533 -3.610 106 HH11 ARG 16 HH11 ARG 16 -4.242 1.263 -3.068 107 HH12 ARG 16 HH12 ARG 16 -4.725 0.754 -1.486 108 HH21 ARG 16 HH21 ARG 16 -2.848 -2.198 -1.527 109 HH22 ARG 16 HH22 ARG 16 -3.934 -1.208 -0.610 110 HA PRO 17 HA PRO 17 1.187 5.105 -2.784 111 HB2 PRO 17 HB2 PRO 17 -0.714 7.060 -2.014 112 HB3 PRO 17 HB3 PRO 17 0.762 7.310 -2.947 113 HG2 PRO 17 HG2 PRO 17 -1.850 7.610 -3.894 114 HG3 PRO 17 HG3 PRO 17 -0.394 7.475 -4.891 115 HD2 PRO 17 HD2 PRO 17 -2.426 5.402 -4.213 116 HD3 PRO 17 HD3 PRO 17 -1.480 5.621 -5.696 117 HA PRO 18 HA PRO 18 -0.491 3.215 0.812 118 HB2 PRO 18 HB2 PRO 18 0.130 5.055 2.764 119 HB3 PRO 18 HB3 PRO 18 1.253 3.871 2.113 120 HG2 PRO 18 HG2 PRO 18 0.956 6.763 1.478 121 HG3 PRO 18 HG3 PRO 18 2.427 5.780 1.579 122 HD2 PRO 18 HD2 PRO 18 1.320 6.511 -0.776 123 HD3 PRO 18 HD3 PRO 18 2.189 4.980 -0.564 124 HA PRO 19 HA PRO 19 -4.439 5.091 1.620 125 HB2 PRO 19 HB2 PRO 19 -5.356 3.242 3.393 126 HB3 PRO 19 HB3 PRO 19 -5.272 2.981 1.662 127 HG2 PRO 19 HG2 PRO 19 -3.620 1.847 3.776 128 HG3 PRO 19 HG3 PRO 19 -3.944 1.240 2.154 129 HD2 PRO 19 HD2 PRO 19 -1.610 2.598 3.040 130 HD3 PRO 19 HD3 PRO 19 -2.023 2.105 1.390 131 H SER 20 H SER 20 -5.541 6.268 3.209 132 HA SER 20 HA SER 20 -3.897 7.270 5.340 133 HB2 SER 20 HB2 SER 20 -5.915 8.695 5.847 134 HB3 SER 20 HB3 SER 20 -5.298 8.854 4.203 135 HG SER 20 HG SER 20 -7.731 8.371 4.817 Start of MODEL 6 1 H1 ASP 1 HT1 ASP 1 -7.977 -3.801 7.529 2 H2 ASP 1 HT2 ASP 1 -9.087 -2.777 6.713 3 H3 ASP 1 HT3 ASP 1 -8.748 -2.525 8.376 4 HA ASP 1 HA ASP 1 -7.656 -0.924 6.986 5 HB2 ASP 1 HB2 ASP 1 -5.584 -1.050 8.124 6 HB3 ASP 1 HB3 ASP 1 -6.728 -1.877 9.174 7 H ALA 2 H ALA 2 -6.181 -0.421 5.349 8 HA ALA 2 HA ALA 2 -5.546 -2.650 3.528 9 HB1 ALA 2 HB1 ALA 2 -5.962 0.231 2.759 10 HB2 ALA 2 HB2 ALA 2 -7.217 -1.006 2.693 11 HB3 ALA 2 HB3 ALA 2 -5.781 -1.152 1.680 12 H TYR 3 H TYR 3 -4.077 -0.634 5.692 13 HA TYR 3 HA TYR 3 -1.827 0.281 4.237 14 HB2 TYR 3 HB2 TYR 3 -2.741 0.947 6.625 15 HB3 TYR 3 HB3 TYR 3 -1.614 -0.295 7.158 16 HD1 TYR 3 HD1 TYR 3 -1.930 3.018 5.575 17 HD2 TYR 3 HD2 TYR 3 0.773 0.038 6.987 18 HE1 TYR 3 HE1 TYR 3 -0.091 4.643 5.495 19 HE2 TYR 3 HE2 TYR 3 2.617 1.659 6.890 20 HH TYR 3 HH TYR 3 2.456 4.636 6.960 21 H ALA 4 H ALA 4 -2.218 -2.517 6.424 22 HA ALA 4 HA ALA 4 0.376 -3.557 5.998 23 HB1 ALA 4 HB1 ALA 4 -0.932 -4.248 7.909 24 HB2 ALA 4 HB2 ALA 4 -0.545 -5.660 6.925 25 HB3 ALA 4 HB3 ALA 4 -2.160 -4.952 6.857 26 H GLN 5 H GLN 5 -2.690 -3.981 4.302 27 HA GLN 5 HA GLN 5 -1.856 -6.119 2.632 28 HB2 GLN 5 HB2 GLN 5 -4.218 -5.676 2.971 29 HB3 GLN 5 HB3 GLN 5 -4.048 -4.061 2.301 30 HG2 GLN 5 HG2 GLN 5 -5.019 -5.313 0.595 31 HG3 GLN 5 HG3 GLN 5 -3.319 -5.196 0.152 32 HE21 GLN 5 HE21 GLN 5 -5.273 -7.155 -0.699 33 HE22 GLN 5 HE22 GLN 5 -4.672 -8.698 -0.207 34 H TRP 6 H TRP 6 -1.771 -2.598 2.358 35 HA TRP 6 HA TRP 6 -0.994 -2.385 -0.331 36 HB2 TRP 6 HB2 TRP 6 -1.747 -0.457 0.992 37 HB3 TRP 6 HB3 TRP 6 -0.316 -0.578 2.003 38 HD1 TRP 6 HD1 TRP 6 -1.211 0.126 -1.688 39 HE1 TRP 6 HE1 TRP 6 0.561 1.710 -2.645 40 HE3 TRP 6 HE3 TRP 6 1.906 0.402 2.353 41 HZ2 TRP 6 HZ2 TRP 6 2.959 2.926 -1.819 42 HZ3 TRP 6 HZ3 TRP 6 3.921 1.813 2.186 43 HH2 TRP 6 HH2 TRP 6 4.427 3.059 0.142 44 H LEU 7 H LEU 7 0.933 -2.545 2.641 45 HA LEU 7 HA LEU 7 3.463 -2.450 1.387 46 HB2 LEU 7 HB2 LEU 7 2.641 -3.584 4.062 47 HB3 LEU 7 HB3 LEU 7 4.299 -3.312 3.565 48 HG LEU 7 HG LEU 7 2.279 -1.083 3.694 49 HD11 LEU 7 HD11 LEU 7 2.580 -2.293 5.896 50 HD12 LEU 7 HD12 LEU 7 2.937 -0.566 5.890 51 HD13 LEU 7 HD13 LEU 7 4.254 -1.738 5.859 52 HD21 LEU 7 HD21 LEU 7 4.163 -0.478 2.393 53 HD22 LEU 7 HD22 LEU 7 5.282 -1.213 3.543 54 HD23 LEU 7 HD23 LEU 7 4.403 0.252 3.981 55 H ALA 8 H ALA 8 1.296 -5.097 2.231 56 HA ALA 8 HA ALA 8 3.168 -7.175 1.592 57 HB1 ALA 8 HB1 ALA 8 1.326 -8.696 1.932 58 HB2 ALA 8 HB2 ALA 8 0.173 -7.362 1.885 59 HB3 ALA 8 HB3 ALA 8 1.330 -7.482 3.211 60 H ASP 9 H ASP 9 1.103 -5.161 -0.273 61 HA ASP 9 HA ASP 9 0.909 -7.036 -2.492 62 HB2 ASP 9 HB2 ASP 9 -0.430 -4.544 -1.711 63 HB3 ASP 9 HB3 ASP 9 -0.052 -4.617 -3.428 64 H DAL 10 H DAL 10 3.479 -5.591 -1.467 65 HA DAL 10 HA DAL 10 4.428 -4.857 -4.146 66 HB1 DAL 10 HB1 DAL 10 6.638 -5.405 -3.359 67 HB2 DAL 10 HB2 DAL 10 5.540 -6.737 -2.996 68 HB3 DAL 10 HB3 DAL 10 6.031 -5.625 -1.718 69 H GLY 11 H GLY 11 3.246 -3.272 -1.561 70 HA2 GLY 11 HA2 GLY 11 3.494 -1.171 -0.669 71 HA3 GLY 11 HA3 GLY 11 5.217 -1.325 -0.979 72 H TRP 12 H TRP 12 6.107 -0.388 -2.782 73 HA TRP 12 HA TRP 12 4.352 1.491 -4.170 74 HB2 TRP 12 HB2 TRP 12 7.287 1.397 -3.610 75 HB3 TRP 12 HB3 TRP 12 6.702 2.366 -4.963 76 HD1 TRP 12 HD1 TRP 12 7.387 2.660 -1.393 77 HE1 TRP 12 HE1 TRP 12 6.171 4.678 -0.358 78 HE3 TRP 12 HE3 TRP 12 4.150 3.713 -5.219 79 HZ2 TRP 12 HZ2 TRP 12 4.101 6.449 -1.058 80 HZ3 TRP 12 HZ3 TRP 12 2.599 5.597 -4.962 81 HH2 TRP 12 HH2 TRP 12 2.574 6.943 -2.920 82 H ALA 13 H ALA 13 5.073 -1.555 -4.748 83 HA ALA 13 HA ALA 13 5.943 -1.359 -7.503 84 HB1 ALA 13 HB1 ALA 13 6.751 -3.351 -6.905 85 HB2 ALA 13 HB2 ALA 13 5.112 -3.948 -7.154 86 HB3 ALA 13 HB3 ALA 13 5.647 -3.491 -5.537 87 H SER 14 H SER 14 2.995 -1.776 -5.674 88 HA SER 14 HA SER 14 1.298 -2.618 -7.758 89 HB2 SER 14 HB2 SER 14 -0.468 -1.404 -6.198 90 HB3 SER 14 HB3 SER 14 0.305 -2.902 -5.688 91 HG SER 14 HG SER 14 1.351 -1.856 -4.171 92 H DAL 15 H DAL 15 2.553 0.514 -6.852 93 HA DAL 15 HA DAL 15 1.294 1.671 -9.234 94 HB1 DAL 15 HB1 DAL 15 3.875 1.684 -8.540 95 HB2 DAL 15 HB2 DAL 15 3.360 3.190 -7.779 96 HB3 DAL 15 HB3 DAL 15 3.125 2.950 -9.511 97 H ARG 16 H ARG 16 -0.024 1.323 -6.555 98 HA ARG 16 HA ARG 16 -1.126 4.007 -6.391 99 HB2 ARG 16 HB2 ARG 16 -2.938 3.037 -5.228 100 HB3 ARG 16 HB3 ARG 16 -2.478 1.784 -6.378 101 HG2 ARG 16 HG2 ARG 16 -1.008 0.922 -4.386 102 HG3 ARG 16 HG3 ARG 16 -2.152 1.857 -3.418 103 HD2 ARG 16 HD2 ARG 16 -3.902 0.584 -4.971 104 HD3 ARG 16 HD3 ARG 16 -2.599 -0.601 -5.035 105 HE ARG 16 HE ARG 16 -4.167 0.169 -2.697 106 HH11 ARG 16 HH11 ARG 16 -1.497 -1.703 -3.985 107 HH12 ARG 16 HH12 ARG 16 -1.439 -2.775 -2.628 108 HH21 ARG 16 HH21 ARG 16 -4.078 -1.245 -0.916 109 HH22 ARG 16 HH22 ARG 16 -2.906 -2.519 -0.888 110 HA PRO 17 HA PRO 17 1.056 5.067 -2.678 111 HB2 PRO 17 HB2 PRO 17 -0.860 6.976 -1.825 112 HB3 PRO 17 HB3 PRO 17 0.589 7.267 -2.789 113 HG2 PRO 17 HG2 PRO 17 -2.047 7.538 -3.669 114 HG3 PRO 17 HG3 PRO 17 -0.615 7.433 -4.705 115 HD2 PRO 17 HD2 PRO 17 -2.602 5.327 -3.997 116 HD3 PRO 17 HD3 PRO 17 -1.701 5.576 -5.503 117 HA PRO 18 HA PRO 18 -0.468 3.107 0.945 118 HB2 PRO 18 HB2 PRO 18 0.154 4.945 2.902 119 HB3 PRO 18 HB3 PRO 18 1.290 3.795 2.210 120 HG2 PRO 18 HG2 PRO 18 0.904 6.685 1.613 121 HG3 PRO 18 HG3 PRO 18 2.402 5.739 1.663 122 HD2 PRO 18 HD2 PRO 18 1.209 6.468 -0.651 123 HD3 PRO 18 HD3 PRO 18 2.125 4.959 -0.483 124 HA PRO 19 HA PRO 19 -4.450 4.859 1.837 125 HB2 PRO 19 HB2 PRO 19 -5.275 2.962 3.612 126 HB3 PRO 19 HB3 PRO 19 -5.238 2.737 1.875 127 HG2 PRO 19 HG2 PRO 19 -3.504 1.591 3.914 128 HG3 PRO 19 HG3 PRO 19 -3.851 1.023 2.283 129 HD2 PRO 19 HD2 PRO 19 -1.531 2.413 3.154 130 HD3 PRO 19 HD3 PRO 19 -1.970 1.950 1.503 131 H SER 20 H SER 20 -4.757 6.599 3.058 132 HA SER 20 HA SER 20 -3.942 6.508 5.891 133 HB2 SER 20 HB2 SER 20 -3.681 9.027 5.680 134 HB3 SER 20 HB3 SER 20 -2.481 8.060 4.823 135 HG SER 20 HG SER 20 -3.265 8.714 2.956 Start of MODEL 7 1 H1 ASP 1 HT1 ASP 1 -7.583 -4.982 7.190 2 H2 ASP 1 HT2 ASP 1 -7.344 -4.527 5.553 3 H3 ASP 1 HT3 ASP 1 -8.084 -3.435 6.651 4 HA ASP 1 HA ASP 1 -6.041 -3.411 7.945 5 HB2 ASP 1 HB2 ASP 1 -5.308 -5.321 5.780 6 HB3 ASP 1 HB3 ASP 1 -4.056 -4.214 6.334 7 H ALA 2 H ALA 2 -5.970 -3.341 4.367 8 HA ALA 2 HA ALA 2 -5.792 -1.622 2.886 9 HB1 ALA 2 HB1 ALA 2 -6.494 0.503 3.424 10 HB2 ALA 2 HB2 ALA 2 -5.801 0.441 5.044 11 HB3 ALA 2 HB3 ALA 2 -7.277 -0.453 4.681 12 H TYR 3 H TYR 3 -4.098 -0.307 5.751 13 HA TYR 3 HA TYR 3 -1.849 0.528 4.242 14 HB2 TYR 3 HB2 TYR 3 -2.728 1.294 6.608 15 HB3 TYR 3 HB3 TYR 3 -1.636 0.040 7.182 16 HD1 TYR 3 HD2 TYR 3 0.771 0.280 6.939 17 HD2 TYR 3 HD1 TYR 3 -1.874 3.335 5.569 18 HE1 TYR 3 HE2 TYR 3 2.657 1.848 6.801 19 HE2 TYR 3 HE1 TYR 3 0.009 4.906 5.452 20 HH TYR 3 HH TYR 3 2.869 4.337 5.154 21 H ALA 4 H ALA 4 -2.324 -2.226 6.460 22 HA ALA 4 HA ALA 4 0.258 -3.333 6.044 23 HB1 ALA 4 HB1 ALA 4 -2.163 -4.939 6.819 24 HB2 ALA 4 HB2 ALA 4 -1.385 -3.829 7.947 25 HB3 ALA 4 HB3 ALA 4 -0.479 -5.187 7.281 26 H GLN 5 H GLN 5 -2.837 -3.643 4.399 27 HA GLN 5 HA GLN 5 -2.146 -5.872 2.774 28 HB2 GLN 5 HB2 GLN 5 -4.475 -5.285 3.145 29 HB3 GLN 5 HB3 GLN 5 -4.227 -3.704 2.419 30 HG2 GLN 5 HG2 GLN 5 -5.349 -5.090 0.842 31 HG3 GLN 5 HG3 GLN 5 -3.701 -4.826 0.277 32 HE21 GLN 5 HE21 GLN 5 -5.905 -7.135 1.711 33 HE22 GLN 5 HE22 GLN 5 -4.988 -8.545 1.317 34 H TRP 6 H TRP 6 -1.898 -2.370 2.417 35 HA TRP 6 HA TRP 6 -1.146 -2.249 -0.285 36 HB2 TRP 6 HB2 TRP 6 -1.805 -0.262 0.988 37 HB3 TRP 6 HB3 TRP 6 -0.387 -0.426 2.011 38 HD1 TRP 6 HD1 TRP 6 -1.220 0.244 -1.704 39 HE1 TRP 6 HE1 TRP 6 0.616 1.746 -2.670 40 HE3 TRP 6 HE3 TRP 6 1.865 0.485 2.367 41 HZ2 TRP 6 HZ2 TRP 6 3.044 2.896 -1.838 42 HZ3 TRP 6 HZ3 TRP 6 3.929 1.824 2.196 43 HH2 TRP 6 HH2 TRP 6 4.497 3.015 0.135 44 H LEU 7 H LEU 7 0.813 -2.407 2.669 45 HA LEU 7 HA LEU 7 3.328 -2.441 1.393 46 HB2 LEU 7 HB2 LEU 7 2.496 -3.516 4.088 47 HB3 LEU 7 HB3 LEU 7 4.155 -3.309 3.569 48 HG LEU 7 HG LEU 7 2.230 -0.999 3.689 49 HD11 LEU 7 HD11 LEU 7 2.431 -2.168 5.903 50 HD12 LEU 7 HD12 LEU 7 2.951 -0.483 5.885 51 HD13 LEU 7 HD13 LEU 7 4.150 -1.776 5.869 52 HD21 LEU 7 HD21 LEU 7 4.400 0.249 3.967 53 HD22 LEU 7 HD22 LEU 7 4.152 -0.501 2.391 54 HD23 LEU 7 HD23 LEU 7 5.227 -1.257 3.568 55 H ALA 8 H ALA 8 1.069 -4.990 2.292 56 HA ALA 8 HA ALA 8 2.840 -7.154 1.672 57 HB1 ALA 8 HB1 ALA 8 0.386 -8.290 1.584 58 HB2 ALA 8 HB2 ALA 8 0.053 -6.859 2.560 59 HB3 ALA 8 HB3 ALA 8 1.295 -8.004 3.068 60 H ASP 9 H ASP 9 0.872 -5.065 -0.218 61 HA ASP 9 HA ASP 9 0.618 -6.937 -2.432 62 HB2 ASP 9 HB2 ASP 9 -0.756 -4.564 -1.600 63 HB3 ASP 9 HB3 ASP 9 -0.139 -4.314 -3.228 64 H DAL 10 H DAL 10 3.249 -5.637 -1.397 65 HA DAL 10 HA DAL 10 4.261 -4.964 -4.066 66 HB1 DAL 10 HB1 DAL 10 5.785 -5.767 -1.596 67 HB2 DAL 10 HB2 DAL 10 6.444 -5.567 -3.220 68 HB3 DAL 10 HB3 DAL 10 5.295 -6.862 -2.888 69 H GLY 11 H GLY 11 3.114 -3.299 -1.504 70 HA2 GLY 11 HA2 GLY 11 3.436 -1.198 -0.637 71 HA3 GLY 11 HA3 GLY 11 5.153 -1.415 -0.946 72 H TRP 12 H TRP 12 6.074 -0.524 -2.750 73 HA TRP 12 HA TRP 12 4.385 1.391 -4.169 74 HB2 TRP 12 HB2 TRP 12 7.316 1.202 -3.608 75 HB3 TRP 12 HB3 TRP 12 6.760 2.178 -4.968 76 HD1 TRP 12 HD1 TRP 12 7.446 2.459 -1.391 77 HE1 TRP 12 HE1 TRP 12 6.320 4.538 -0.376 78 HE3 TRP 12 HE3 TRP 12 4.283 3.644 -5.245 79 HZ2 TRP 12 HZ2 TRP 12 4.344 6.399 -1.097 80 HZ3 TRP 12 HZ3 TRP 12 2.822 5.601 -5.005 81 HH2 TRP 12 HH2 TRP 12 2.850 6.956 -2.969 82 H ALA 13 H ALA 13 5.064 -1.695 -4.698 83 HA ALA 13 HA ALA 13 5.937 -1.567 -7.449 84 HB1 ALA 13 HB1 ALA 13 5.991 -3.534 -5.500 85 HB2 ALA 13 HB2 ALA 13 6.412 -3.725 -7.201 86 HB3 ALA 13 HB3 ALA 13 4.779 -4.099 -6.650 87 H SER 14 H SER 14 2.958 -1.848 -5.647 88 HA SER 14 HA SER 14 1.244 -2.642 -7.735 89 HB2 SER 14 HB2 SER 14 -0.470 -1.304 -6.202 90 HB3 SER 14 HB3 SER 14 0.199 -2.849 -5.685 91 HG SER 14 HG SER 14 1.292 -1.872 -4.157 92 H DAL 15 H DAL 15 2.613 0.449 -6.850 93 HA DAL 15 HA DAL 15 1.424 1.626 -9.260 94 HB1 DAL 15 HB1 DAL 15 3.998 1.546 -8.549 95 HB2 DAL 15 HB2 DAL 15 3.538 3.078 -7.807 96 HB3 DAL 15 HB3 DAL 15 3.304 2.830 -9.537 97 H ARG 16 H ARG 16 0.072 1.358 -6.593 98 HA ARG 16 HA ARG 16 -0.925 4.085 -6.461 99 HB2 ARG 16 HB2 ARG 16 -2.790 3.194 -5.326 100 HB3 ARG 16 HB3 ARG 16 -2.357 1.905 -6.447 101 HG2 ARG 16 HG2 ARG 16 -0.953 1.023 -4.417 102 HG3 ARG 16 HG3 ARG 16 -2.073 2.021 -3.482 103 HD2 ARG 16 HD2 ARG 16 -3.846 0.784 -5.046 104 HD3 ARG 16 HD3 ARG 16 -2.592 -0.453 -5.049 105 HE ARG 16 HE ARG 16 -4.175 0.442 -2.766 106 HH11 ARG 16 HH11 ARG 16 -1.568 -1.580 -3.953 107 HH12 ARG 16 HH12 ARG 16 -1.585 -2.619 -2.570 108 HH21 ARG 16 HH21 ARG 16 -4.187 -0.936 -0.950 109 HH22 ARG 16 HH22 ARG 16 -3.071 -2.258 -0.870 110 HA PRO 17 HA PRO 17 1.256 5.073 -2.727 111 HB2 PRO 17 HB2 PRO 17 -0.580 7.073 -1.909 112 HB3 PRO 17 HB3 PRO 17 0.888 7.291 -2.865 113 HG2 PRO 17 HG2 PRO 17 -1.730 7.668 -3.765 114 HG3 PRO 17 HG3 PRO 17 -0.294 7.503 -4.787 115 HD2 PRO 17 HD2 PRO 17 -2.372 5.483 -4.095 116 HD3 PRO 17 HD3 PRO 17 -1.441 5.685 -5.589 117 HA PRO 18 HA PRO 18 -0.392 3.230 0.905 118 HB2 PRO 18 HB2 PRO 18 0.252 5.077 2.846 119 HB3 PRO 18 HB3 PRO 18 1.366 3.886 2.188 120 HG2 PRO 18 HG2 PRO 18 1.071 6.778 1.544 121 HG3 PRO 18 HG3 PRO 18 2.540 5.791 1.634 122 HD2 PRO 18 HD2 PRO 18 1.410 6.518 -0.711 123 HD3 PRO 18 HD3 PRO 18 2.279 4.986 -0.504 124 HA PRO 19 HA PRO 19 -4.338 5.092 1.734 125 HB2 PRO 19 HB2 PRO 19 -5.202 3.287 3.585 126 HB3 PRO 19 HB3 PRO 19 -5.170 2.988 1.860 127 HG2 PRO 19 HG2 PRO 19 -3.463 1.895 3.944 128 HG3 PRO 19 HG3 PRO 19 -3.816 1.268 2.336 129 HD2 PRO 19 HD2 PRO 19 -1.471 2.647 3.160 130 HD3 PRO 19 HD3 PRO 19 -1.914 2.126 1.527 131 H SER 20 H SER 20 -5.280 6.470 3.183 132 HA SER 20 HA SER 20 -4.424 6.551 5.948 133 HB2 SER 20 HB2 SER 20 -3.829 9.021 5.755 134 HB3 SER 20 HB3 SER 20 -2.659 7.889 5.078 135 HG SER 20 HG SER 20 -3.116 8.566 3.109 Start of MODEL 8 1 H1 ASP 1 HT1 ASP 1 -8.040 -4.790 7.330 2 H2 ASP 1 HT2 ASP 1 -8.766 -4.200 5.891 3 H3 ASP 1 HT3 ASP 1 -7.991 -3.115 6.972 4 HA ASP 1 HA ASP 1 -5.896 -4.155 6.555 5 HB2 ASP 1 HB2 ASP 1 -7.678 -6.083 5.248 6 HB3 ASP 1 HB3 ASP 1 -6.287 -5.647 4.261 7 H ALA 2 H ALA 2 -5.160 -2.257 5.809 8 HA ALA 2 HA ALA 2 -5.689 -1.582 3.010 9 HB1 ALA 2 HB1 ALA 2 -6.093 0.293 5.328 10 HB2 ALA 2 HB2 ALA 2 -7.275 -0.204 4.117 11 HB3 ALA 2 HB3 ALA 2 -5.925 0.833 3.658 12 H TYR 3 H TYR 3 -3.987 -0.165 5.824 13 HA TYR 3 HA TYR 3 -1.762 0.672 4.272 14 HB2 TYR 3 HB2 TYR 3 -2.607 1.481 6.632 15 HB3 TYR 3 HB3 TYR 3 -1.516 0.232 7.222 16 HD1 TYR 3 HD1 TYR 3 -1.745 3.488 5.522 17 HD2 TYR 3 HD2 TYR 3 0.885 0.459 6.971 18 HE1 TYR 3 HE1 TYR 3 0.149 5.044 5.352 19 HE2 TYR 3 HE2 TYR 3 2.782 2.010 6.781 20 HH TYR 3 HH TYR 3 2.752 4.963 6.777 21 H ALA 4 H ALA 4 -2.179 -2.038 6.559 22 HA ALA 4 HA ALA 4 0.396 -3.144 6.108 23 HB1 ALA 4 HB1 ALA 4 -0.553 -5.181 7.175 24 HB2 ALA 4 HB2 ALA 4 -2.136 -4.403 7.170 25 HB3 ALA 4 HB3 ALA 4 -0.815 -3.711 8.113 26 H GLN 5 H GLN 5 -2.734 -3.494 4.536 27 HA GLN 5 HA GLN 5 -2.073 -5.768 2.961 28 HB2 GLN 5 HB2 GLN 5 -4.397 -5.120 3.400 29 HB3 GLN 5 HB3 GLN 5 -4.156 -3.613 2.530 30 HG2 GLN 5 HG2 GLN 5 -5.316 -5.092 1.091 31 HG3 GLN 5 HG3 GLN 5 -3.665 -4.953 0.494 32 HE21 GLN 5 HE21 GLN 5 -3.384 -6.868 -0.496 33 HE22 GLN 5 HE22 GLN 5 -3.529 -8.406 0.278 34 H TRP 6 H TRP 6 -1.818 -2.279 2.520 35 HA TRP 6 HA TRP 6 -1.125 -2.227 -0.204 36 HB2 TRP 6 HB2 TRP 6 -1.771 -0.208 1.021 37 HB3 TRP 6 HB3 TRP 6 -0.340 -0.337 2.030 38 HD1 TRP 6 HD1 TRP 6 -1.237 0.239 -1.685 39 HE1 TRP 6 HE1 TRP 6 0.581 1.721 -2.720 40 HE3 TRP 6 HE3 TRP 6 1.928 0.573 2.320 41 HZ2 TRP 6 HZ2 TRP 6 3.025 2.891 -1.961 42 HZ3 TRP 6 HZ3 TRP 6 3.988 1.909 2.080 43 HH2 TRP 6 HH2 TRP 6 4.515 3.055 -0.019 44 H LEU 7 H LEU 7 0.885 -2.290 2.719 45 HA LEU 7 HA LEU 7 3.378 -2.336 1.405 46 HB2 LEU 7 HB2 LEU 7 2.598 -3.363 4.136 47 HB3 LEU 7 HB3 LEU 7 4.248 -3.156 3.584 48 HG LEU 7 HG LEU 7 2.308 -0.857 3.689 49 HD11 LEU 7 HD11 LEU 7 3.023 -0.298 5.862 50 HD12 LEU 7 HD12 LEU 7 4.280 -1.536 5.851 51 HD13 LEU 7 HD13 LEU 7 2.581 -2.005 5.922 52 HD21 LEU 7 HD21 LEU 7 4.437 0.434 3.870 53 HD22 LEU 7 HD22 LEU 7 4.232 -0.420 2.340 54 HD23 LEU 7 HD23 LEU 7 5.312 -1.069 3.575 55 H ALA 8 H ALA 8 1.155 -4.888 2.387 56 HA ALA 8 HA ALA 8 2.939 -7.046 1.777 57 HB1 ALA 8 HB1 ALA 8 0.956 -7.085 3.387 58 HB2 ALA 8 HB2 ALA 8 1.183 -8.487 2.342 59 HB3 ALA 8 HB3 ALA 8 -0.048 -7.286 1.951 60 H ASP 9 H ASP 9 0.891 -5.021 -0.110 61 HA ASP 9 HA ASP 9 0.606 -6.929 -2.281 62 HB2 ASP 9 HB2 ASP 9 -0.825 -4.648 -1.449 63 HB3 ASP 9 HB3 ASP 9 -0.123 -4.231 -3.008 64 H DAL 10 H DAL 10 3.261 -5.582 -1.325 65 HA DAL 10 HA DAL 10 4.211 -4.979 -4.037 66 HB1 DAL 10 HB1 DAL 10 6.408 -5.601 -3.252 67 HB2 DAL 10 HB2 DAL 10 5.255 -6.874 -2.851 68 HB3 DAL 10 HB3 DAL 10 5.804 -5.756 -1.602 69 H GLY 11 H GLY 11 3.144 -3.266 -1.480 70 HA2 GLY 11 HA2 GLY 11 3.506 -1.156 -0.653 71 HA3 GLY 11 HA3 GLY 11 5.214 -1.398 -0.990 72 H TRP 12 H TRP 12 6.114 -0.525 -2.815 73 HA TRP 12 HA TRP 12 4.403 1.360 -4.249 74 HB2 TRP 12 HB2 TRP 12 7.334 1.213 -3.690 75 HB3 TRP 12 HB3 TRP 12 6.773 2.150 -5.076 76 HD1 TRP 12 HD1 TRP 12 7.471 2.552 -1.520 77 HE1 TRP 12 HE1 TRP 12 6.302 4.631 -0.555 78 HE3 TRP 12 HE3 TRP 12 4.248 3.542 -5.375 79 HZ2 TRP 12 HZ2 TRP 12 4.272 6.421 -1.312 80 HZ3 TRP 12 HZ3 TRP 12 2.739 5.468 -5.181 81 HH2 TRP 12 HH2 TRP 12 2.750 6.884 -3.186 82 H ALA 13 H ALA 13 4.970 -1.706 -4.743 83 HA ALA 13 HA ALA 13 5.861 -1.628 -7.503 84 HB1 ALA 13 HB1 ALA 13 4.819 -4.175 -6.878 85 HB2 ALA 13 HB2 ALA 13 5.716 -3.621 -5.464 86 HB3 ALA 13 HB3 ALA 13 6.508 -3.696 -7.038 87 H SER 14 H SER 14 2.914 -1.880 -5.646 88 HA SER 14 HA SER 14 1.175 -2.730 -7.690 89 HB2 SER 14 HB2 SER 14 -0.536 -1.412 -6.150 90 HB3 SER 14 HB3 SER 14 0.188 -2.925 -5.607 91 HG SER 14 HG SER 14 1.280 -1.877 -4.125 92 H DAL 15 H DAL 15 2.540 0.389 -6.900 93 HA DAL 15 HA DAL 15 1.276 1.503 -9.299 94 HB1 DAL 15 HB1 DAL 15 3.242 2.421 -9.721 95 HB2 DAL 15 HB2 DAL 15 3.893 1.594 -8.306 96 HB3 DAL 15 HB3 DAL 15 3.255 3.231 -8.155 97 H ARG 16 H ARG 16 -0.007 1.270 -6.582 98 HA ARG 16 HA ARG 16 -1.072 3.974 -6.499 99 HB2 ARG 16 HB2 ARG 16 -2.867 3.066 -5.245 100 HB3 ARG 16 HB3 ARG 16 -2.464 1.784 -6.385 101 HG2 ARG 16 HG2 ARG 16 -0.897 1.055 -4.337 102 HG3 ARG 16 HG3 ARG 16 -2.187 1.868 -3.446 103 HD2 ARG 16 HD2 ARG 16 -3.837 0.462 -4.659 104 HD3 ARG 16 HD3 ARG 16 -2.496 -0.394 -5.415 105 HE ARG 16 HE ARG 16 -2.160 -1.548 -3.467 106 HH11 ARG 16 HH11 ARG 16 -4.287 1.156 -2.799 107 HH12 ARG 16 HH12 ARG 16 -4.686 0.604 -1.208 108 HH21 ARG 16 HH21 ARG 16 -2.699 -2.270 -1.374 109 HH22 ARG 16 HH22 ARG 16 -3.784 -1.338 -0.398 110 HA PRO 17 HA PRO 17 1.192 5.115 -2.851 111 HB2 PRO 17 HB2 PRO 17 -0.672 7.094 -2.043 112 HB3 PRO 17 HB3 PRO 17 0.773 7.321 -3.032 113 HG2 PRO 17 HG2 PRO 17 -1.866 7.623 -3.892 114 HG3 PRO 17 HG3 PRO 17 -0.449 7.450 -4.939 115 HD2 PRO 17 HD2 PRO 17 -2.475 5.414 -4.139 116 HD3 PRO 17 HD3 PRO 17 -1.586 5.593 -5.663 117 HA PRO 18 HA PRO 18 -0.366 3.306 0.839 118 HB2 PRO 18 HB2 PRO 18 0.349 5.173 2.737 119 HB3 PRO 18 HB3 PRO 18 1.433 3.964 2.066 120 HG2 PRO 18 HG2 PRO 18 1.152 6.849 1.395 121 HG3 PRO 18 HG3 PRO 18 2.612 5.846 1.452 122 HD2 PRO 18 HD2 PRO 18 1.414 6.562 -0.866 123 HD3 PRO 18 HD3 PRO 18 2.281 5.027 -0.669 124 HA PRO 19 HA PRO 19 -4.261 5.241 1.739 125 HB2 PRO 19 HB2 PRO 19 -5.124 3.460 3.613 126 HB3 PRO 19 HB3 PRO 19 -5.124 3.150 1.889 127 HG2 PRO 19 HG2 PRO 19 -3.392 2.046 3.954 128 HG3 PRO 19 HG3 PRO 19 -3.794 1.407 2.362 129 HD2 PRO 19 HD2 PRO 19 -1.407 2.750 3.114 130 HD3 PRO 19 HD3 PRO 19 -1.899 2.226 1.495 131 H SER 20 H SER 20 -5.242 6.543 3.279 132 HA SER 20 HA SER 20 -3.520 7.409 5.450 133 HB2 SER 20 HB2 SER 20 -5.302 9.184 5.747 134 HB3 SER 20 HB3 SER 20 -4.504 9.178 4.174 135 HG SER 20 HG SER 20 -6.345 8.728 3.267 Start of MODEL 9 1 H1 ASP 1 HT1 ASP 1 -8.499 -4.800 5.416 2 H2 ASP 1 HT2 ASP 1 -8.264 -3.511 6.524 3 H3 ASP 1 HT3 ASP 1 -8.035 -5.134 7.032 4 HA ASP 1 HA ASP 1 -5.955 -4.064 6.705 5 HB2 ASP 1 HB2 ASP 1 -6.837 -6.497 5.631 6 HB3 ASP 1 HB3 ASP 1 -5.849 -5.780 4.363 7 H ALA 2 H ALA 2 -5.325 -2.151 5.936 8 HA ALA 2 HA ALA 2 -5.683 -1.605 3.061 9 HB1 ALA 2 HB1 ALA 2 -5.964 0.358 5.331 10 HB2 ALA 2 HB2 ALA 2 -7.250 -0.229 4.278 11 HB3 ALA 2 HB3 ALA 2 -5.964 0.783 3.620 12 H TYR 3 H TYR 3 -3.953 -0.190 5.856 13 HA TYR 3 HA TYR 3 -1.725 0.627 4.304 14 HB2 TYR 3 HB2 TYR 3 -2.560 1.416 6.678 15 HB3 TYR 3 HB3 TYR 3 -1.466 0.160 7.246 16 HD1 TYR 3 HD1 TYR 3 -1.702 3.425 5.559 17 HD2 TYR 3 HD2 TYR 3 0.930 0.401 7.014 18 HE1 TYR 3 HE1 TYR 3 0.186 4.987 5.400 19 HE2 TYR 3 HE2 TYR 3 2.823 1.958 6.835 20 HH TYR 3 HH TYR 3 2.754 4.945 6.821 21 H ALA 4 H ALA 4 -2.150 -2.088 6.580 22 HA ALA 4 HA ALA 4 0.409 -3.219 6.116 23 HB1 ALA 4 HB1 ALA 4 -2.088 -4.639 7.047 24 HB2 ALA 4 HB2 ALA 4 -1.016 -3.712 8.095 25 HB3 ALA 4 HB3 ALA 4 -0.419 -5.158 7.282 26 H GLN 5 H GLN 5 -2.702 -3.487 4.508 27 HA GLN 5 HA GLN 5 -2.073 -5.762 2.915 28 HB2 GLN 5 HB2 GLN 5 -4.390 -5.066 3.359 29 HB3 GLN 5 HB3 GLN 5 -4.114 -3.567 2.484 30 HG2 GLN 5 HG2 GLN 5 -5.224 -4.884 0.946 31 HG3 GLN 5 HG3 GLN 5 -3.531 -5.076 0.497 32 HE21 GLN 5 HE21 GLN 5 -2.526 -7.050 0.789 33 HE22 GLN 5 HE22 GLN 5 -3.397 -8.492 1.174 34 H TRP 6 H TRP 6 -1.788 -2.270 2.513 35 HA TRP 6 HA TRP 6 -1.080 -2.196 -0.205 36 HB2 TRP 6 HB2 TRP 6 -1.719 -0.188 1.045 37 HB3 TRP 6 HB3 TRP 6 -0.285 -0.335 2.048 38 HD1 TRP 6 HD1 TRP 6 -1.185 0.274 -1.662 39 HE1 TRP 6 HE1 TRP 6 0.640 1.751 -2.687 40 HE3 TRP 6 HE3 TRP 6 1.982 0.560 2.342 41 HZ2 TRP 6 HZ2 TRP 6 3.091 2.898 -1.922 42 HZ3 TRP 6 HZ3 TRP 6 4.050 1.884 2.109 43 HH2 TRP 6 HH2 TRP 6 4.583 3.038 0.019 44 H LEU 7 H LEU 7 0.919 -2.306 2.726 45 HA LEU 7 HA LEU 7 3.416 -2.369 1.416 46 HB2 LEU 7 HB2 LEU 7 2.625 -3.403 4.140 47 HB3 LEU 7 HB3 LEU 7 4.275 -3.191 3.593 48 HG LEU 7 HG LEU 7 2.337 -0.892 3.702 49 HD11 LEU 7 HD11 LEU 7 4.278 -1.619 5.880 50 HD12 LEU 7 HD12 LEU 7 2.565 -2.036 5.929 51 HD13 LEU 7 HD13 LEU 7 3.060 -0.344 5.886 52 HD21 LEU 7 HD21 LEU 7 4.508 0.367 3.957 53 HD22 LEU 7 HD22 LEU 7 4.245 -0.393 2.388 54 HD23 LEU 7 HD23 LEU 7 5.334 -1.140 3.559 55 H ALA 8 H ALA 8 1.166 -4.895 2.404 56 HA ALA 8 HA ALA 8 2.920 -7.074 1.782 57 HB1 ALA 8 HB1 ALA 8 -0.058 -6.997 2.249 58 HB2 ALA 8 HB2 ALA 8 1.192 -7.381 3.432 59 HB3 ALA 8 HB3 ALA 8 0.898 -8.469 2.076 60 H ASP 9 H ASP 9 0.922 -5.007 -0.096 61 HA ASP 9 HA ASP 9 0.584 -6.916 -2.267 62 HB2 ASP 9 HB2 ASP 9 -0.687 -4.445 -1.467 63 HB3 ASP 9 HB3 ASP 9 -0.187 -4.355 -3.151 64 H DAL 10 H DAL 10 3.252 -5.606 -1.319 65 HA DAL 10 HA DAL 10 4.202 -5.000 -4.028 66 HB1 DAL 10 HB1 DAL 10 5.790 -5.770 -1.589 67 HB2 DAL 10 HB2 DAL 10 6.395 -5.623 -3.239 68 HB3 DAL 10 HB3 DAL 10 5.240 -6.892 -2.833 69 H GLY 11 H GLY 11 3.135 -3.282 -1.470 70 HA2 GLY 11 HA2 GLY 11 3.498 -1.172 -0.645 71 HA3 GLY 11 HA3 GLY 11 5.205 -1.411 -0.988 72 H TRP 12 H TRP 12 6.093 -0.563 -2.833 73 HA TRP 12 HA TRP 12 4.385 1.339 -4.247 74 HB2 TRP 12 HB2 TRP 12 7.324 1.157 -3.730 75 HB3 TRP 12 HB3 TRP 12 6.750 2.108 -5.100 76 HD1 TRP 12 HD1 TRP 12 7.502 2.473 -1.548 77 HE1 TRP 12 HE1 TRP 12 6.384 4.567 -0.555 78 HE3 TRP 12 HE3 TRP 12 4.249 3.548 -5.356 79 HZ2 TRP 12 HZ2 TRP 12 4.378 6.398 -1.274 80 HZ3 TRP 12 HZ3 TRP 12 2.779 5.500 -5.129 81 HH2 TRP 12 HH2 TRP 12 2.841 6.901 -3.126 82 H ALA 13 H ALA 13 4.892 -1.730 -4.749 83 HA ALA 13 HA ALA 13 5.764 -1.665 -7.516 84 HB1 ALA 13 HB1 ALA 13 5.410 -3.716 -5.479 85 HB2 ALA 13 HB2 ALA 13 6.484 -3.678 -6.876 86 HB3 ALA 13 HB3 ALA 13 4.811 -4.202 -7.065 87 H SER 14 H SER 14 2.831 -1.896 -5.633 88 HA SER 14 HA SER 14 1.054 -2.712 -7.657 89 HB2 SER 14 HB2 SER 14 -0.592 -1.303 -6.094 90 HB3 SER 14 HB3 SER 14 0.044 -2.867 -5.593 91 HG SER 14 HG SER 14 1.219 -1.922 -4.103 92 H DAL 15 H DAL 15 2.460 0.388 -6.857 93 HA DAL 15 HA DAL 15 1.227 1.529 -9.263 94 HB1 DAL 15 HB1 DAL 15 3.849 1.551 -8.273 95 HB2 DAL 15 HB2 DAL 15 3.253 3.205 -8.139 96 HB3 DAL 15 HB3 DAL 15 3.219 2.379 -9.696 97 H ARG 16 H ARG 16 -0.067 1.325 -6.564 98 HA ARG 16 HA ARG 16 -1.026 4.067 -6.460 99 HB2 ARG 16 HB2 ARG 16 -2.883 3.226 -5.290 100 HB3 ARG 16 HB3 ARG 16 -2.478 1.899 -6.375 101 HG2 ARG 16 HG2 ARG 16 -1.119 0.962 -4.410 102 HG3 ARG 16 HG3 ARG 16 -2.023 2.113 -3.420 103 HD2 ARG 16 HD2 ARG 16 -4.125 1.126 -4.459 104 HD3 ARG 16 HD3 ARG 16 -3.096 -0.169 -5.064 105 HE ARG 16 HE ARG 16 -3.789 0.361 -2.272 106 HH11 ARG 16 HH11 ARG 16 -2.078 -1.627 -4.598 107 HH12 ARG 16 HH12 ARG 16 -1.861 -2.942 -3.494 108 HH21 ARG 16 HH21 ARG 16 -3.495 -1.377 -0.827 109 HH22 ARG 16 HH22 ARG 16 -2.665 -2.802 -1.357 110 HA PRO 17 HA PRO 17 1.243 5.102 -2.797 111 HB2 PRO 17 HB2 PRO 17 -0.569 7.124 -1.968 112 HB3 PRO 17 HB3 PRO 17 0.884 7.319 -2.950 113 HG2 PRO 17 HG2 PRO 17 -1.740 7.705 -3.819 114 HG3 PRO 17 HG3 PRO 17 -0.324 7.497 -4.861 115 HD2 PRO 17 HD2 PRO 17 -2.412 5.516 -4.084 116 HD3 PRO 17 HD3 PRO 17 -1.516 5.682 -5.604 117 HA PRO 18 HA PRO 18 -0.305 3.299 0.896 118 HB2 PRO 18 HB2 PRO 18 0.408 5.174 2.791 119 HB3 PRO 18 HB3 PRO 18 1.487 3.955 2.129 120 HG2 PRO 18 HG2 PRO 18 1.221 6.838 1.442 121 HG3 PRO 18 HG3 PRO 18 2.675 5.827 1.504 122 HD2 PRO 18 HD2 PRO 18 1.491 6.536 -0.818 123 HD3 PRO 18 HD3 PRO 18 2.335 4.991 -0.611 124 HA PRO 19 HA PRO 19 -4.211 5.208 1.810 125 HB2 PRO 19 HB2 PRO 19 -5.067 3.391 3.652 126 HB3 PRO 19 HB3 PRO 19 -5.065 3.111 1.922 127 HG2 PRO 19 HG2 PRO 19 -3.334 1.979 3.970 128 HG3 PRO 19 HG3 PRO 19 -3.727 1.367 2.365 129 HD2 PRO 19 HD2 PRO 19 -1.348 2.709 3.150 130 HD3 PRO 19 HD3 PRO 19 -1.831 2.208 1.522 131 H SER 20 H SER 20 -5.171 6.510 3.348 132 HA SER 20 HA SER 20 -4.325 6.548 6.087 133 HB2 SER 20 HB2 SER 20 -3.521 8.960 5.973 134 HB3 SER 20 HB3 SER 20 -2.426 7.753 5.301 135 HG SER 20 HG SER 20 -2.575 9.432 3.847 Start of MODEL 10 1 H1 ASP 1 HT1 ASP 1 -9.440 -0.475 7.565 2 H2 ASP 1 HT2 ASP 1 -8.683 -2.016 7.540 3 H3 ASP 1 HT3 ASP 1 -9.497 -1.435 6.145 4 HA ASP 1 HA ASP 1 -7.924 0.342 5.943 5 HB2 ASP 1 HB2 ASP 1 -6.948 -0.897 8.492 6 HB3 ASP 1 HB3 ASP 1 -5.790 -0.102 7.430 7 H ALA 2 H ALA 2 -6.141 0.053 4.574 8 HA ALA 2 HA ALA 2 -5.410 -2.751 4.017 9 HB1 ALA 2 HB1 ALA 2 -5.207 -2.017 1.606 10 HB2 ALA 2 HB2 ALA 2 -6.057 -0.545 2.078 11 HB3 ALA 2 HB3 ALA 2 -6.846 -2.113 2.252 12 H TYR 3 H TYR 3 -3.999 -0.785 5.691 13 HA TYR 3 HA TYR 3 -1.782 0.245 4.234 14 HB2 TYR 3 HB2 TYR 3 -2.728 0.906 6.601 15 HB3 TYR 3 HB3 TYR 3 -1.584 -0.309 7.162 16 HD1 TYR 3 HD1 TYR 3 -1.945 2.990 5.565 17 HD2 TYR 3 HD2 TYR 3 0.802 0.060 7.001 18 HE1 TYR 3 HE1 TYR 3 -0.134 4.647 5.492 19 HE2 TYR 3 HE2 TYR 3 2.618 1.713 6.910 20 HH TYR 3 HH TYR 3 2.769 4.197 5.271 21 H ALA 4 H ALA 4 -2.051 -2.528 6.478 22 HA ALA 4 HA ALA 4 0.565 -3.492 6.019 23 HB1 ALA 4 HB1 ALA 4 -0.128 -5.490 7.137 24 HB2 ALA 4 HB2 ALA 4 -1.828 -5.148 6.817 25 HB3 ALA 4 HB3 ALA 4 -0.920 -4.132 7.937 26 H GLN 5 H GLN 5 -2.523 -4.051 4.409 27 HA GLN 5 HA GLN 5 -1.678 -6.173 2.732 28 HB2 GLN 5 HB2 GLN 5 -4.024 -5.857 3.045 29 HB3 GLN 5 HB3 GLN 5 -3.935 -4.180 2.527 30 HG2 GLN 5 HG2 GLN 5 -4.919 -5.397 0.763 31 HG3 GLN 5 HG3 GLN 5 -3.278 -5.004 0.262 32 HE21 GLN 5 HE21 GLN 5 -5.356 -7.277 -0.239 33 HE22 GLN 5 HE22 GLN 5 -4.383 -8.700 -0.143 34 H TRP 6 H TRP 6 -1.679 -2.653 2.404 35 HA TRP 6 HA TRP 6 -0.951 -2.459 -0.297 36 HB2 TRP 6 HB2 TRP 6 -1.703 -0.520 0.999 37 HB3 TRP 6 HB3 TRP 6 -0.269 -0.616 2.008 38 HD1 TRP 6 HD1 TRP 6 -1.185 0.043 -1.683 39 HE1 TRP 6 HE1 TRP 6 0.560 1.641 -2.664 40 HE3 TRP 6 HE3 TRP 6 1.949 0.394 2.336 41 HZ2 TRP 6 HZ2 TRP 6 2.944 2.901 -1.860 42 HZ3 TRP 6 HZ3 TRP 6 3.943 1.832 2.149 43 HH2 TRP 6 HH2 TRP 6 4.421 3.069 0.092 44 H LEU 7 H LEU 7 1.039 -2.534 2.637 45 HA LEU 7 HA LEU 7 3.544 -2.418 1.344 46 HB2 LEU 7 HB2 LEU 7 2.805 -3.577 4.032 47 HB3 LEU 7 HB3 LEU 7 4.438 -3.234 3.503 48 HG LEU 7 HG LEU 7 2.350 -1.075 3.661 49 HD11 LEU 7 HD11 LEU 7 2.603 -2.265 5.853 50 HD12 LEU 7 HD12 LEU 7 3.014 -0.550 5.874 51 HD13 LEU 7 HD13 LEU 7 4.295 -1.763 5.849 52 HD21 LEU 7 HD21 LEU 7 5.359 -1.114 3.577 53 HD22 LEU 7 HD22 LEU 7 4.418 0.320 3.990 54 HD23 LEU 7 HD23 LEU 7 4.249 -0.418 2.396 55 H ALA 8 H ALA 8 1.438 -5.095 2.246 56 HA ALA 8 HA ALA 8 3.324 -7.150 1.578 57 HB1 ALA 8 HB1 ALA 8 0.359 -7.227 2.102 58 HB2 ALA 8 HB2 ALA 8 1.660 -7.650 3.215 59 HB3 ALA 8 HB3 ALA 8 1.345 -8.658 1.802 60 H ASP 9 H ASP 9 1.197 -5.168 -0.253 61 HA ASP 9 HA ASP 9 0.974 -7.050 -2.462 62 HB2 ASP 9 HB2 ASP 9 -0.456 -4.690 -1.611 63 HB3 ASP 9 HB3 ASP 9 0.048 -4.518 -3.288 64 H DAL 10 H DAL 10 3.551 -5.583 -1.482 65 HA DAL 10 HA DAL 10 4.459 -4.863 -4.179 66 HB1 DAL 10 HB1 DAL 10 6.059 -5.660 -1.756 67 HB2 DAL 10 HB2 DAL 10 6.701 -5.353 -3.370 68 HB3 DAL 10 HB3 DAL 10 5.622 -6.721 -3.095 69 H GLY 11 H GLY 11 3.310 -3.280 -1.571 70 HA2 GLY 11 HA2 GLY 11 3.558 -1.176 -0.689 71 HA3 GLY 11 HA3 GLY 11 5.276 -1.314 -1.036 72 H TRP 12 H TRP 12 6.116 -0.376 -2.859 73 HA TRP 12 HA TRP 12 4.313 1.477 -4.220 74 HB2 TRP 12 HB2 TRP 12 7.257 1.425 -3.709 75 HB3 TRP 12 HB3 TRP 12 6.637 2.380 -5.056 76 HD1 TRP 12 HD1 TRP 12 7.366 2.688 -1.492 77 HE1 TRP 12 HE1 TRP 12 6.147 4.700 -0.448 78 HE3 TRP 12 HE3 TRP 12 4.077 3.710 -5.283 79 HZ2 TRP 12 HZ2 TRP 12 4.059 6.454 -1.126 80 HZ3 TRP 12 HZ3 TRP 12 2.516 5.584 -5.012 81 HH2 TRP 12 HH2 TRP 12 2.505 6.934 -2.972 82 H ALA 13 H ALA 13 5.076 -1.563 -4.798 83 HA ALA 13 HA ALA 13 5.899 -1.372 -7.565 84 HB1 ALA 13 HB1 ALA 13 4.874 -3.957 -6.698 85 HB2 ALA 13 HB2 ALA 13 6.155 -3.332 -5.660 86 HB3 ALA 13 HB3 ALA 13 6.438 -3.528 -7.389 87 H SER 14 H SER 14 2.978 -1.796 -5.697 88 HA SER 14 HA SER 14 1.258 -2.661 -7.753 89 HB2 SER 14 HB2 SER 14 -0.487 -1.438 -6.167 90 HB3 SER 14 HB3 SER 14 0.284 -2.942 -5.676 91 HG SER 14 HG SER 14 1.368 -1.908 -4.175 92 H DAL 15 H DAL 15 2.507 0.484 -6.885 93 HA DAL 15 HA DAL 15 1.197 1.621 -9.249 94 HB1 DAL 15 HB1 DAL 15 3.017 2.895 -9.567 95 HB2 DAL 15 HB2 DAL 15 3.792 1.678 -8.554 96 HB3 DAL 15 HB3 DAL 15 3.245 3.197 -7.845 97 H ARG 16 H ARG 16 -0.071 1.265 -6.544 98 HA ARG 16 HA ARG 16 -1.216 3.930 -6.374 99 HB2 ARG 16 HB2 ARG 16 -2.987 2.931 -5.169 100 HB3 ARG 16 HB3 ARG 16 -2.528 1.684 -6.327 101 HG2 ARG 16 HG2 ARG 16 -0.989 0.880 -4.349 102 HG3 ARG 16 HG3 ARG 16 -2.169 1.761 -3.374 103 HD2 ARG 16 HD2 ARG 16 -3.972 0.460 -4.495 104 HD3 ARG 16 HD3 ARG 16 -2.727 -0.478 -5.315 105 HE ARG 16 HE ARG 16 -2.374 -1.649 -3.384 106 HH11 ARG 16 HH11 ARG 16 -4.239 1.215 -2.618 107 HH12 ARG 16 HH12 ARG 16 -4.556 0.721 -0.989 108 HH21 ARG 16 HH21 ARG 16 -2.796 -2.293 -1.239 109 HH22 ARG 16 HH22 ARG 16 -3.736 -1.269 -0.205 110 HA PRO 17 HA PRO 17 1.017 5.027 -2.697 111 HB2 PRO 17 HB2 PRO 17 -0.892 6.936 -1.835 112 HB3 PRO 17 HB3 PRO 17 0.536 7.225 -2.831 113 HG2 PRO 17 HG2 PRO 17 -2.120 7.470 -3.660 114 HG3 PRO 17 HG3 PRO 17 -0.707 7.370 -4.722 115 HD2 PRO 17 HD2 PRO 17 -2.660 5.251 -3.959 116 HD3 PRO 17 HD3 PRO 17 -1.792 5.497 -5.485 117 HA PRO 18 HA PRO 18 -0.467 3.078 0.948 118 HB2 PRO 18 HB2 PRO 18 0.154 4.936 2.891 119 HB3 PRO 18 HB3 PRO 18 1.289 3.781 2.204 120 HG2 PRO 18 HG2 PRO 18 0.900 6.666 1.587 121 HG3 PRO 18 HG3 PRO 18 2.397 5.719 1.631 122 HD2 PRO 18 HD2 PRO 18 1.184 6.436 -0.678 123 HD3 PRO 18 HD3 PRO 18 2.104 4.930 -0.509 124 HA PRO 19 HA PRO 19 -4.458 4.807 1.869 125 HB2 PRO 19 HB2 PRO 19 -5.271 2.871 3.606 126 HB3 PRO 19 HB3 PRO 19 -5.227 2.671 1.865 127 HG2 PRO 19 HG2 PRO 19 -3.486 1.517 3.895 128 HG3 PRO 19 HG3 PRO 19 -3.828 0.963 2.258 129 HD2 PRO 19 HD2 PRO 19 -1.521 2.364 3.145 130 HD3 PRO 19 HD3 PRO 19 -1.954 1.912 1.489 131 H SER 20 H SER 20 -5.577 5.880 3.522 132 HA SER 20 HA SER 20 -3.920 6.862 5.663 133 HB2 SER 20 HB2 SER 20 -5.966 8.227 6.233 134 HB3 SER 20 HB3 SER 20 -5.357 8.459 4.595 135 HG SER 20 HG SER 20 -7.449 8.131 4.239 Start of MODEL 11 1 H1 ASP 1 HT1 ASP 1 -5.436 -5.404 7.141 2 H2 ASP 1 HT2 ASP 1 -5.301 -3.695 7.196 3 H3 ASP 1 HT3 ASP 1 -4.498 -4.583 5.966 4 HA ASP 1 HA ASP 1 -6.735 -5.380 5.268 5 HB2 ASP 1 HB2 ASP 1 -7.618 -4.420 7.561 6 HB3 ASP 1 HB3 ASP 1 -7.766 -2.925 6.644 7 H ALA 2 H ALA 2 -5.536 -2.080 5.882 8 HA ALA 2 HA ALA 2 -5.812 -1.531 2.997 9 HB1 ALA 2 HB1 ALA 2 -7.012 -0.162 5.101 10 HB2 ALA 2 HB2 ALA 2 -6.880 0.372 3.426 11 HB3 ALA 2 HB3 ALA 2 -5.665 0.861 4.606 12 H TYR 3 H TYR 3 -4.088 -0.137 5.803 13 HA TYR 3 HA TYR 3 -1.845 0.666 4.261 14 HB2 TYR 3 HB2 TYR 3 -2.697 1.482 6.618 15 HB3 TYR 3 HB3 TYR 3 -1.622 0.221 7.212 16 HD1 TYR 3 HD2 TYR 3 0.786 0.420 6.962 17 HD2 TYR 3 HD1 TYR 3 -1.812 3.492 5.545 18 HE1 TYR 3 HE2 TYR 3 2.697 1.957 6.798 19 HE2 TYR 3 HE1 TYR 3 0.094 5.033 5.402 20 HH TYR 3 HH TYR 3 2.967 4.393 5.122 21 H ALA 4 H ALA 4 -2.322 -2.044 6.531 22 HA ALA 4 HA ALA 4 0.244 -3.182 6.119 23 HB1 ALA 4 HB1 ALA 4 -1.269 -3.647 8.067 24 HB2 ALA 4 HB2 ALA 4 -0.573 -5.082 7.315 25 HB3 ALA 4 HB3 ALA 4 -2.250 -4.640 6.989 26 H GLN 5 H GLN 5 -2.855 -3.476 4.477 27 HA GLN 5 HA GLN 5 -2.184 -5.752 2.903 28 HB2 GLN 5 HB2 GLN 5 -4.510 -5.109 3.295 29 HB3 GLN 5 HB3 GLN 5 -4.247 -3.581 2.467 30 HG2 GLN 5 HG2 GLN 5 -5.375 -4.990 0.953 31 HG3 GLN 5 HG3 GLN 5 -3.701 -4.899 0.412 32 HE21 GLN 5 HE21 GLN 5 -4.224 -6.854 -0.773 33 HE22 GLN 5 HE22 GLN 5 -4.147 -8.380 0.033 34 H TRP 6 H TRP 6 -1.906 -2.260 2.481 35 HA TRP 6 HA TRP 6 -1.167 -2.197 -0.229 36 HB2 TRP 6 HB2 TRP 6 -1.807 -0.178 0.999 37 HB3 TRP 6 HB3 TRP 6 -0.395 -0.333 2.030 38 HD1 TRP 6 HD1 TRP 6 -1.218 0.282 -1.698 39 HE1 TRP 6 HE1 TRP 6 0.638 1.746 -2.687 40 HE3 TRP 6 HE3 TRP 6 1.876 0.541 2.366 41 HZ2 TRP 6 HZ2 TRP 6 3.083 2.875 -1.874 42 HZ3 TRP 6 HZ3 TRP 6 3.958 1.850 2.174 43 HH2 TRP 6 HH2 TRP 6 4.540 3.003 0.095 44 H LEU 7 H LEU 7 0.793 -2.317 2.725 45 HA LEU 7 HA LEU 7 3.309 -2.396 1.450 46 HB2 LEU 7 HB2 LEU 7 2.461 -3.421 4.162 47 HB3 LEU 7 HB3 LEU 7 4.124 -3.253 3.639 48 HG LEU 7 HG LEU 7 2.249 -0.902 3.715 49 HD11 LEU 7 HD11 LEU 7 2.406 -2.047 5.948 50 HD12 LEU 7 HD12 LEU 7 2.949 -0.369 5.910 51 HD13 LEU 7 HD13 LEU 7 4.131 -1.678 5.927 52 HD21 LEU 7 HD21 LEU 7 4.491 0.264 4.050 53 HD22 LEU 7 HD22 LEU 7 4.162 -0.400 2.450 54 HD23 LEU 7 HD23 LEU 7 5.227 -1.263 3.561 55 H ALA 8 H ALA 8 1.015 -4.906 2.371 56 HA ALA 8 HA ALA 8 2.773 -7.093 1.765 57 HB1 ALA 8 HB1 ALA 8 -0.227 -7.152 2.051 58 HB2 ALA 8 HB2 ALA 8 0.905 -7.235 3.401 59 HB3 ALA 8 HB3 ALA 8 0.888 -8.512 2.185 60 H ASP 9 H ASP 9 0.801 -5.007 -0.119 61 HA ASP 9 HA ASP 9 0.470 -6.900 -2.303 62 HB2 ASP 9 HB2 ASP 9 -0.860 -4.519 -1.473 63 HB3 ASP 9 HB3 ASP 9 -0.218 -4.238 -3.087 64 H DAL 10 H DAL 10 3.142 -5.625 -1.314 65 HA DAL 10 HA DAL 10 4.135 -5.018 -4.007 66 HB1 DAL 10 HB1 DAL 10 5.723 -5.787 -1.571 67 HB2 DAL 10 HB2 DAL 10 6.287 -5.724 -3.241 68 HB3 DAL 10 HB3 DAL 10 5.106 -6.940 -2.754 69 H GLY 11 H GLY 11 3.066 -3.303 -1.449 70 HA2 GLY 11 HA2 GLY 11 3.453 -1.204 -0.605 71 HA3 GLY 11 HA3 GLY 11 5.160 -1.467 -0.932 72 H TRP 12 H TRP 12 6.082 -0.599 -2.751 73 HA TRP 12 HA TRP 12 4.410 1.327 -4.174 74 HB2 TRP 12 HB2 TRP 12 7.339 1.114 -3.619 75 HB3 TRP 12 HB3 TRP 12 6.794 2.076 -4.995 76 HD1 TRP 12 HD1 TRP 12 7.492 2.415 -1.428 77 HE1 TRP 12 HE1 TRP 12 6.378 4.514 -0.442 78 HE3 TRP 12 HE3 TRP 12 4.319 3.547 -5.286 79 HZ2 TRP 12 HZ2 TRP 12 4.405 6.373 -1.186 80 HZ3 TRP 12 HZ3 TRP 12 2.866 5.513 -5.075 81 HH2 TRP 12 HH2 TRP 12 2.907 6.903 -3.063 82 H ALA 13 H ALA 13 4.995 -1.762 -4.687 83 HA ALA 13 HA ALA 13 5.863 -1.663 -7.446 84 HB1 ALA 13 HB1 ALA 13 6.559 -3.693 -6.853 85 HB2 ALA 13 HB2 ALA 13 4.879 -4.205 -7.003 86 HB3 ALA 13 HB3 ALA 13 5.517 -3.724 -5.431 87 H SER 14 H SER 14 2.900 -1.904 -5.607 88 HA SER 14 HA SER 14 1.154 -2.705 -7.663 89 HB2 SER 14 HB2 SER 14 -0.526 -1.316 -6.141 90 HB3 SER 14 HB3 SER 14 0.130 -2.858 -5.597 91 HG SER 14 HG SER 14 1.260 -1.860 -4.106 92 H DAL 15 H DAL 15 2.553 0.387 -6.823 93 HA DAL 15 HA DAL 15 1.381 1.539 -9.254 94 HB1 DAL 15 HB1 DAL 15 3.537 2.948 -7.801 95 HB2 DAL 15 HB2 DAL 15 3.267 2.752 -9.533 96 HB3 DAL 15 HB3 DAL 15 3.949 1.427 -8.591 97 H ARG 16 H ARG 16 0.026 1.334 -6.583 98 HA ARG 16 HA ARG 16 -0.916 4.082 -6.491 99 HB2 ARG 16 HB2 ARG 16 -2.803 3.252 -5.358 100 HB3 ARG 16 HB3 ARG 16 -2.389 1.928 -6.444 101 HG2 ARG 16 HG2 ARG 16 -1.076 0.968 -4.456 102 HG3 ARG 16 HG3 ARG 16 -1.996 2.118 -3.479 103 HD2 ARG 16 HD2 ARG 16 -4.079 1.153 -4.568 104 HD3 ARG 16 HD3 ARG 16 -3.046 -0.141 -5.169 105 HE ARG 16 HE ARG 16 -3.802 0.354 -2.389 106 HH11 ARG 16 HH11 ARG 16 -2.017 -1.596 -4.691 107 HH12 ARG 16 HH12 ARG 16 -1.816 -2.919 -3.596 108 HH21 ARG 16 HH21 ARG 16 -3.528 -1.395 -0.955 109 HH22 ARG 16 HH22 ARG 16 -2.674 -2.808 -1.478 110 HA PRO 17 HA PRO 17 1.287 5.093 -2.780 111 HB2 PRO 17 HB2 PRO 17 -0.528 7.126 -1.987 112 HB3 PRO 17 HB3 PRO 17 0.949 7.314 -2.934 113 HG2 PRO 17 HG2 PRO 17 -1.650 7.722 -3.862 114 HG3 PRO 17 HG3 PRO 17 -0.213 7.505 -4.872 115 HD2 PRO 17 HD2 PRO 17 -2.336 5.541 -4.146 116 HD3 PRO 17 HD3 PRO 17 -1.403 5.701 -5.645 117 HA PRO 18 HA PRO 18 -0.366 3.307 0.877 118 HB2 PRO 18 HB2 PRO 18 0.342 5.157 2.792 119 HB3 PRO 18 HB3 PRO 18 1.421 3.936 2.135 120 HG2 PRO 18 HG2 PRO 18 1.184 6.825 1.464 121 HG3 PRO 18 HG3 PRO 18 2.632 5.808 1.551 122 HD2 PRO 18 HD2 PRO 18 1.499 6.533 -0.792 123 HD3 PRO 18 HD3 PRO 18 2.330 4.981 -0.574 124 HA PRO 19 HA PRO 19 -4.250 5.280 1.741 125 HB2 PRO 19 HB2 PRO 19 -5.153 3.495 3.589 126 HB3 PRO 19 HB3 PRO 19 -5.131 3.195 1.863 127 HG2 PRO 19 HG2 PRO 19 -3.442 2.063 3.947 128 HG3 PRO 19 HG3 PRO 19 -3.821 1.439 2.344 129 HD2 PRO 19 HD2 PRO 19 -1.437 2.763 3.147 130 HD3 PRO 19 HD3 PRO 19 -1.903 2.244 1.519 131 H SER 20 H SER 20 -5.284 6.525 3.314 132 HA SER 20 HA SER 20 -4.055 6.719 5.959 133 HB2 SER 20 HB2 SER 20 -4.053 9.247 5.744 134 HB3 SER 20 HB3 SER 20 -2.829 8.406 4.793 135 HG SER 20 HG SER 20 -3.776 9.034 3.008 Start of MODEL 12 1 H1 ASP 1 HT1 ASP 1 -4.844 -2.088 7.982 2 H2 ASP 1 HT2 ASP 1 -6.097 -2.588 9.043 3 H3 ASP 1 HT3 ASP 1 -6.413 -1.413 7.833 4 HA ASP 1 HA ASP 1 -5.815 -4.273 7.487 5 HB2 ASP 1 HB2 ASP 1 -8.201 -2.485 7.018 6 HB3 ASP 1 HB3 ASP 1 -8.055 -4.058 6.239 7 H ALA 2 H ALA 2 -6.694 -1.322 5.660 8 HA ALA 2 HA ALA 2 -5.825 -2.357 3.162 9 HB1 ALA 2 HB1 ALA 2 -7.489 -0.452 3.638 10 HB2 ALA 2 HB2 ALA 2 -6.414 -0.305 2.248 11 HB3 ALA 2 HB3 ALA 2 -6.056 0.571 3.736 12 H TYR 3 H TYR 3 -4.296 -0.359 5.633 13 HA TYR 3 HA TYR 3 -2.025 0.429 4.165 14 HB2 TYR 3 HB2 TYR 3 -2.924 1.170 6.539 15 HB3 TYR 3 HB3 TYR 3 -1.821 -0.078 7.105 16 HD1 TYR 3 HD2 TYR 3 0.579 0.193 6.884 17 HD2 TYR 3 HD1 TYR 3 -2.088 3.224 5.513 18 HE1 TYR 3 HE2 TYR 3 2.449 1.784 6.778 19 HE2 TYR 3 HE1 TYR 3 -0.224 4.821 5.427 20 HH TYR 3 HH TYR 3 2.326 4.775 6.864 21 H ALA 4 H ALA 4 -2.560 -2.367 6.296 22 HA ALA 4 HA ALA 4 0.044 -3.458 5.964 23 HB1 ALA 4 HB1 ALA 4 -0.985 -5.542 6.867 24 HB2 ALA 4 HB2 ALA 4 -2.553 -4.736 6.819 25 HB3 ALA 4 HB3 ALA 4 -1.274 -4.115 7.862 26 H GLN 5 H GLN 5 -2.991 -3.759 4.193 27 HA GLN 5 HA GLN 5 -2.205 -5.958 2.571 28 HB2 GLN 5 HB2 GLN 5 -4.564 -5.323 2.930 29 HB3 GLN 5 HB3 GLN 5 -4.286 -3.822 2.058 30 HG2 GLN 5 HG2 GLN 5 -5.320 -5.239 0.520 31 HG3 GLN 5 HG3 GLN 5 -3.611 -5.258 0.091 32 HE21 GLN 5 HE21 GLN 5 -2.479 -7.142 0.204 33 HE22 GLN 5 HE22 GLN 5 -3.185 -8.663 0.620 34 H TRP 6 H TRP 6 -1.977 -2.450 2.276 35 HA TRP 6 HA TRP 6 -1.148 -2.294 -0.405 36 HB2 TRP 6 HB2 TRP 6 -1.872 -0.324 0.852 37 HB3 TRP 6 HB3 TRP 6 -0.491 -0.478 1.927 38 HD1 TRP 6 HD1 TRP 6 -1.193 0.196 -1.816 39 HE1 TRP 6 HE1 TRP 6 0.664 1.721 -2.708 40 HE3 TRP 6 HE3 TRP 6 1.738 0.453 2.366 41 HZ2 TRP 6 HZ2 TRP 6 3.049 2.891 -1.783 42 HZ3 TRP 6 HZ3 TRP 6 3.795 1.810 2.278 43 HH2 TRP 6 HH2 TRP 6 4.428 3.015 0.242 44 H LEU 7 H LEU 7 0.710 -2.459 2.611 45 HA LEU 7 HA LEU 7 3.269 -2.462 1.418 46 HB2 LEU 7 HB2 LEU 7 2.339 -3.546 4.077 47 HB3 LEU 7 HB3 LEU 7 4.020 -3.371 3.616 48 HG LEU 7 HG LEU 7 2.131 -1.028 3.679 49 HD11 LEU 7 HD11 LEU 7 2.317 -2.260 5.897 50 HD12 LEU 7 HD12 LEU 7 2.723 -0.543 5.892 51 HD13 LEU 7 HD13 LEU 7 4.006 -1.754 5.906 52 HD21 LEU 7 HD21 LEU 7 5.117 -1.357 3.578 53 HD22 LEU 7 HD22 LEU 7 4.349 0.158 4.052 54 HD23 LEU 7 HD23 LEU 7 4.065 -0.508 2.444 55 H ALA 8 H ALA 8 0.998 -5.036 2.218 56 HA ALA 8 HA ALA 8 2.813 -7.176 1.621 57 HB1 ALA 8 HB1 ALA 8 0.956 -8.639 1.967 58 HB2 ALA 8 HB2 ALA 8 -0.191 -7.311 1.792 59 HB3 ALA 8 HB3 ALA 8 0.883 -7.370 3.189 60 H ASP 9 H ASP 9 0.872 -5.088 -0.290 61 HA ASP 9 HA ASP 9 0.654 -6.949 -2.518 62 HB2 ASP 9 HB2 ASP 9 -0.655 -4.479 -1.727 63 HB3 ASP 9 HB3 ASP 9 -0.133 -4.411 -3.405 64 H DAL 10 H DAL 10 3.259 -5.617 -1.420 65 HA DAL 10 HA DAL 10 4.312 -4.922 -4.072 66 HB1 DAL 10 HB1 DAL 10 6.490 -5.535 -3.187 67 HB2 DAL 10 HB2 DAL 10 5.333 -6.846 -2.953 68 HB3 DAL 10 HB3 DAL 10 5.779 -5.809 -1.597 69 H GLY 11 H GLY 11 3.136 -3.296 -1.507 70 HA2 GLY 11 HA2 GLY 11 3.460 -1.214 -0.594 71 HA3 GLY 11 HA3 GLY 11 5.181 -1.441 -0.872 72 H TRP 12 H TRP 12 6.148 -0.511 -2.633 73 HA TRP 12 HA TRP 12 4.489 1.421 -4.066 74 HB2 TRP 12 HB2 TRP 12 7.396 1.260 -3.396 75 HB3 TRP 12 HB3 TRP 12 6.889 2.238 -4.774 76 HD1 TRP 12 HD1 TRP 12 7.449 2.543 -1.186 77 HE1 TRP 12 HE1 TRP 12 6.236 4.590 -0.208 78 HE3 TRP 12 HE3 TRP 12 4.364 3.625 -5.128 79 HZ2 TRP 12 HZ2 TRP 12 4.226 6.394 -0.991 80 HZ3 TRP 12 HZ3 TRP 12 2.840 5.539 -4.937 81 HH2 TRP 12 HH2 TRP 12 2.772 6.901 -2.907 82 H ALA 13 H ALA 13 5.069 -1.624 -4.647 83 HA ALA 13 HA ALA 13 6.070 -1.442 -7.366 84 HB1 ALA 13 HB1 ALA 13 6.802 -3.463 -6.783 85 HB2 ALA 13 HB2 ALA 13 5.147 -4.015 -7.033 86 HB3 ALA 13 HB3 ALA 13 5.693 -3.566 -5.417 87 H SER 14 H SER 14 3.054 -1.795 -5.636 88 HA SER 14 HA SER 14 1.404 -2.587 -7.775 89 HB2 SER 14 HB2 SER 14 -0.364 -1.282 -6.271 90 HB3 SER 14 HB3 SER 14 0.304 -2.831 -5.762 91 HG SER 14 HG SER 14 1.372 -1.869 -4.200 92 H DAL 15 H DAL 15 2.701 0.511 -6.812 93 HA DAL 15 HA DAL 15 1.577 1.700 -9.246 94 HB1 DAL 15 HB1 DAL 15 4.136 1.657 -8.350 95 HB2 DAL 15 HB2 DAL 15 3.590 3.230 -7.770 96 HB3 DAL 15 HB3 DAL 15 3.485 2.837 -9.486 97 H ARG 16 H ARG 16 0.141 1.390 -6.627 98 HA ARG 16 HA ARG 16 -0.881 4.107 -6.500 99 HB2 ARG 16 HB2 ARG 16 -2.775 3.197 -5.436 100 HB3 ARG 16 HB3 ARG 16 -2.296 1.918 -6.548 101 HG2 ARG 16 HG2 ARG 16 -1.007 0.939 -4.551 102 HG3 ARG 16 HG3 ARG 16 -1.991 2.031 -3.569 103 HD2 ARG 16 HD2 ARG 16 -4.009 1.032 -4.752 104 HD3 ARG 16 HD3 ARG 16 -2.916 -0.213 -5.349 105 HE ARG 16 HE ARG 16 -3.762 0.196 -2.578 106 HH11 ARG 16 HH11 ARG 16 -1.900 -1.671 -4.889 107 HH12 ARG 16 HH12 ARG 16 -1.704 -3.018 -3.823 108 HH21 ARG 16 HH21 ARG 16 -3.496 -1.587 -1.184 109 HH22 ARG 16 HH22 ARG 16 -2.608 -2.973 -1.723 110 HA PRO 17 HA PRO 17 1.185 5.095 -2.705 111 HB2 PRO 17 HB2 PRO 17 -0.715 7.056 -1.922 112 HB3 PRO 17 HB3 PRO 17 0.788 7.307 -2.813 113 HG2 PRO 17 HG2 PRO 17 -1.786 7.671 -3.822 114 HG3 PRO 17 HG3 PRO 17 -0.311 7.508 -4.787 115 HD2 PRO 17 HD2 PRO 17 -2.407 5.478 -4.171 116 HD3 PRO 17 HD3 PRO 17 -1.433 5.695 -5.637 117 HA PRO 18 HA PRO 18 -0.507 3.174 0.865 118 HB2 PRO 18 HB2 PRO 18 0.071 5.020 2.832 119 HB3 PRO 18 HB3 PRO 18 1.210 3.841 2.198 120 HG2 PRO 18 HG2 PRO 18 0.904 6.731 1.553 121 HG3 PRO 18 HG3 PRO 18 2.381 5.759 1.681 122 HD2 PRO 18 HD2 PRO 18 1.319 6.474 -0.693 123 HD3 PRO 18 HD3 PRO 18 2.175 4.938 -0.460 124 HA PRO 19 HA PRO 19 -4.484 4.999 1.632 125 HB2 PRO 19 HB2 PRO 19 -5.386 3.166 3.431 126 HB3 PRO 19 HB3 PRO 19 -5.290 2.882 1.705 127 HG2 PRO 19 HG2 PRO 19 -3.637 1.795 3.840 128 HG3 PRO 19 HG3 PRO 19 -3.938 1.169 2.221 129 HD2 PRO 19 HD2 PRO 19 -1.632 2.570 3.114 130 HD3 PRO 19 HD3 PRO 19 -2.023 2.050 1.467 131 H SER 20 H SER 20 -5.082 6.648 2.886 132 HA SER 20 HA SER 20 -3.746 7.069 5.436 133 HB2 SER 20 HB2 SER 20 -4.936 9.298 5.354 134 HB3 SER 20 HB3 SER 20 -3.823 9.000 4.020 135 HG SER 20 HG SER 20 -5.844 9.841 3.319 Start of MODEL 13 1 H1 ASP 1 HT1 ASP 1 -8.558 -4.185 5.882 2 H2 ASP 1 HT2 ASP 1 -7.932 -5.560 6.695 3 H3 ASP 1 HT3 ASP 1 -7.884 -5.478 4.981 4 HA ASP 1 HA ASP 1 -6.446 -3.719 6.857 5 HB2 ASP 1 HB2 ASP 1 -5.841 -6.290 5.561 6 HB3 ASP 1 HB3 ASP 1 -4.599 -5.064 5.328 7 H ALA 2 H ALA 2 -5.378 -2.012 5.960 8 HA ALA 2 HA ALA 2 -5.667 -1.611 3.052 9 HB1 ALA 2 HB1 ALA 2 -6.431 0.523 3.303 10 HB2 ALA 2 HB2 ALA 2 -5.635 0.745 4.861 11 HB3 ALA 2 HB3 ALA 2 -7.116 -0.207 4.755 12 H TYR 3 H TYR 3 -3.961 -0.145 5.836 13 HA TYR 3 HA TYR 3 -1.726 0.666 4.293 14 HB2 TYR 3 HB2 TYR 3 -2.571 1.468 6.656 15 HB3 TYR 3 HB3 TYR 3 -1.485 0.211 7.238 16 HD1 TYR 3 HD1 TYR 3 -1.699 3.468 5.534 17 HD2 TYR 3 HD2 TYR 3 0.914 0.439 7.016 18 HE1 TYR 3 HE1 TYR 3 0.198 5.020 5.375 19 HE2 TYR 3 HE2 TYR 3 2.814 1.986 6.838 20 HH TYR 3 HH TYR 3 2.796 4.930 6.827 21 H ALA 4 H ALA 4 -2.166 -2.042 6.573 22 HA ALA 4 HA ALA 4 0.400 -3.169 6.131 23 HB1 ALA 4 HB1 ALA 4 -0.247 -4.855 7.540 24 HB2 ALA 4 HB2 ALA 4 -1.891 -4.908 6.903 25 HB3 ALA 4 HB3 ALA 4 -1.412 -3.615 8.003 26 H GLN 5 H GLN 5 -2.715 -3.478 4.524 27 HA GLN 5 HA GLN 5 -2.046 -5.745 2.937 28 HB2 GLN 5 HB2 GLN 5 -4.371 -5.152 3.322 29 HB3 GLN 5 HB3 GLN 5 -4.133 -3.585 2.563 30 HG2 GLN 5 HG2 GLN 5 -5.262 -4.980 1.013 31 HG3 GLN 5 HG3 GLN 5 -3.608 -4.771 0.442 32 HE21 GLN 5 HE21 GLN 5 -2.215 -6.521 0.420 33 HE22 GLN 5 HE22 GLN 5 -2.755 -8.145 0.658 34 H TRP 6 H TRP 6 -1.806 -2.248 2.510 35 HA TRP 6 HA TRP 6 -1.083 -2.175 -0.200 36 HB2 TRP 6 HB2 TRP 6 -1.714 -0.162 1.047 37 HB3 TRP 6 HB3 TRP 6 -0.284 -0.316 2.055 38 HD1 TRP 6 HD1 TRP 6 -1.165 0.291 -1.657 39 HE1 TRP 6 HE1 TRP 6 0.669 1.759 -2.680 40 HE3 TRP 6 HE3 TRP 6 1.982 0.582 2.360 41 HZ2 TRP 6 HZ2 TRP 6 3.119 2.902 -1.908 42 HZ3 TRP 6 HZ3 TRP 6 4.055 1.900 2.133 43 HH2 TRP 6 HH2 TRP 6 4.602 3.047 0.041 44 H LEU 7 H LEU 7 0.910 -2.292 2.732 45 HA LEU 7 HA LEU 7 3.412 -2.360 1.429 46 HB2 LEU 7 HB2 LEU 7 2.606 -3.394 4.150 47 HB3 LEU 7 HB3 LEU 7 4.259 -3.188 3.609 48 HG LEU 7 HG LEU 7 2.334 -0.879 3.711 49 HD11 LEU 7 HD11 LEU 7 4.243 -1.647 5.906 50 HD12 LEU 7 HD12 LEU 7 2.516 -2.006 5.940 51 HD13 LEU 7 HD13 LEU 7 3.069 -0.332 5.901 52 HD21 LEU 7 HD21 LEU 7 4.536 0.347 4.014 53 HD22 LEU 7 HD22 LEU 7 4.236 -0.354 2.424 54 HD23 LEU 7 HD23 LEU 7 5.323 -1.163 3.554 55 H ALA 8 H ALA 8 1.148 -4.879 2.399 56 HA ALA 8 HA ALA 8 2.904 -7.061 1.787 57 HB1 ALA 8 HB1 ALA 8 -0.093 -7.168 2.061 58 HB2 ALA 8 HB2 ALA 8 1.014 -7.153 3.434 59 HB3 ALA 8 HB3 ALA 8 1.061 -8.483 2.278 60 H ASP 9 H ASP 9 0.876 -5.012 -0.094 61 HA ASP 9 HA ASP 9 0.555 -6.930 -2.256 62 HB2 ASP 9 HB2 ASP 9 -0.829 -4.600 -1.429 63 HB3 ASP 9 HB3 ASP 9 -0.171 -4.256 -3.024 64 H DAL 10 H DAL 10 3.221 -5.597 -1.315 65 HA DAL 10 HA DAL 10 4.164 -5.003 -4.031 66 HB1 DAL 10 HB1 DAL 10 5.771 -5.787 -1.610 67 HB2 DAL 10 HB2 DAL 10 6.351 -5.659 -3.271 68 HB3 DAL 10 HB3 DAL 10 5.187 -6.911 -2.837 69 H GLY 11 H GLY 11 3.127 -3.283 -1.464 70 HA2 GLY 11 HA2 GLY 11 3.518 -1.178 -0.634 71 HA3 GLY 11 HA3 GLY 11 5.220 -1.436 -0.986 72 H TRP 12 H TRP 12 6.111 -0.584 -2.828 73 HA TRP 12 HA TRP 12 4.410 1.330 -4.236 74 HB2 TRP 12 HB2 TRP 12 7.346 1.141 -3.712 75 HB3 TRP 12 HB3 TRP 12 6.782 2.085 -5.092 76 HD1 TRP 12 HD1 TRP 12 7.527 2.487 -1.547 77 HE1 TRP 12 HE1 TRP 12 6.391 4.580 -0.572 78 HE3 TRP 12 HE3 TRP 12 4.265 3.500 -5.362 79 HZ2 TRP 12 HZ2 TRP 12 4.368 6.389 -1.307 80 HZ3 TRP 12 HZ3 TRP 12 2.778 5.440 -5.154 81 HH2 TRP 12 HH2 TRP 12 2.827 6.861 -3.165 82 H ALA 13 H ALA 13 4.893 -1.736 -4.745 83 HA ALA 13 HA ALA 13 5.761 -1.671 -7.515 84 HB1 ALA 13 HB1 ALA 13 4.675 -4.203 -6.822 85 HB2 ALA 13 HB2 ALA 13 5.682 -3.648 -5.484 86 HB3 ALA 13 HB3 ALA 13 6.359 -3.765 -7.108 87 H SER 14 H SER 14 2.836 -1.901 -5.619 88 HA SER 14 HA SER 14 1.058 -2.726 -7.638 89 HB2 SER 14 HB2 SER 14 -0.604 -1.347 -6.080 90 HB3 SER 14 HB3 SER 14 0.071 -2.888 -5.556 91 HG SER 14 HG SER 14 1.236 -1.892 -4.089 92 H DAL 15 H DAL 15 2.465 0.376 -6.858 93 HA DAL 15 HA DAL 15 1.216 1.509 -9.257 94 HB1 DAL 15 HB1 DAL 15 3.111 2.647 -9.626 95 HB2 DAL 15 HB2 DAL 15 3.817 1.449 -8.543 96 HB3 DAL 15 HB3 DAL 15 3.343 3.029 -7.921 97 H ARG 16 H ARG 16 -0.075 1.297 -6.558 98 HA ARG 16 HA ARG 16 -1.067 4.024 -6.452 99 HB2 ARG 16 HB2 ARG 16 -2.891 3.161 -5.236 100 HB3 ARG 16 HB3 ARG 16 -2.490 1.838 -6.328 101 HG2 ARG 16 HG2 ARG 16 -1.063 0.946 -4.379 102 HG3 ARG 16 HG3 ARG 16 -2.004 2.061 -3.381 103 HD2 ARG 16 HD2 ARG 16 -4.077 1.005 -4.271 104 HD3 ARG 16 HD3 ARG 16 -3.067 -0.172 -5.107 105 HE ARG 16 HE ARG 16 -2.760 -1.270 -3.128 106 HH11 ARG 16 HH11 ARG 16 -4.015 1.925 -2.422 107 HH12 ARG 16 HH12 ARG 16 -4.268 1.587 -0.744 108 HH21 ARG 16 HH21 ARG 16 -3.096 -1.705 -0.915 109 HH22 ARG 16 HH22 ARG 16 -3.747 -0.472 0.113 110 HA PRO 17 HA PRO 17 1.241 5.103 -2.822 111 HB2 PRO 17 HB2 PRO 17 -0.565 7.133 -2.005 112 HB3 PRO 17 HB3 PRO 17 0.874 7.317 -3.010 113 HG2 PRO 17 HG2 PRO 17 -1.763 7.683 -3.850 114 HG3 PRO 17 HG3 PRO 17 -0.361 7.463 -4.907 115 HD2 PRO 17 HD2 PRO 17 -2.428 5.485 -4.066 116 HD3 PRO 17 HD3 PRO 17 -1.561 5.634 -5.604 117 HA PRO 18 HA PRO 18 -0.284 3.326 0.893 118 HB2 PRO 18 HB2 PRO 18 0.441 5.221 2.767 119 HB3 PRO 18 HB3 PRO 18 1.511 3.988 2.117 120 HG2 PRO 18 HG2 PRO 18 1.262 6.863 1.397 121 HG3 PRO 18 HG3 PRO 18 2.710 5.844 1.465 122 HD2 PRO 18 HD2 PRO 18 1.522 6.535 -0.861 123 HD3 PRO 18 HD3 PRO 18 2.353 4.984 -0.639 124 HA PRO 19 HA PRO 19 -4.182 5.265 1.786 125 HB2 PRO 19 HB2 PRO 19 -5.064 3.448 3.612 126 HB3 PRO 19 HB3 PRO 19 -5.049 3.171 1.881 127 HG2 PRO 19 HG2 PRO 19 -3.338 2.027 3.943 128 HG3 PRO 19 HG3 PRO 19 -3.729 1.415 2.338 129 HD2 PRO 19 HD2 PRO 19 -1.343 2.738 3.128 130 HD3 PRO 19 HD3 PRO 19 -1.826 2.245 1.497 131 H SER 20 H SER 20 -5.208 6.485 3.382 132 HA SER 20 HA SER 20 -4.230 6.547 6.088 133 HB2 SER 20 HB2 SER 20 -3.628 9.010 5.960 134 HB3 SER 20 HB3 SER 20 -2.490 7.909 5.186 135 HG SER 20 HG SER 20 -2.946 9.682 3.842 Start of MODEL 14 1 H1 ASP 1 HT1 ASP 1 -4.648 -5.026 5.331 2 H2 ASP 1 HT2 ASP 1 -5.517 -5.637 6.677 3 H3 ASP 1 HT3 ASP 1 -4.981 -4.007 6.669 4 HA ASP 1 HA ASP 1 -7.040 -5.248 4.971 5 HB2 ASP 1 HB2 ASP 1 -6.988 -3.359 7.296 6 HB3 ASP 1 HB3 ASP 1 -8.272 -3.203 6.101 7 H ALA 2 H ALA 2 -5.484 -2.125 5.763 8 HA ALA 2 HA ALA 2 -5.797 -1.357 2.932 9 HB1 ALA 2 HB1 ALA 2 -5.756 0.671 5.132 10 HB2 ALA 2 HB2 ALA 2 -7.252 -0.155 4.699 11 HB3 ALA 2 HB3 ALA 2 -6.397 0.811 3.496 12 H TYR 3 H TYR 3 -4.051 -0.120 5.798 13 HA TYR 3 HA TYR 3 -1.792 0.684 4.273 14 HB2 TYR 3 HB2 TYR 3 -2.650 1.474 6.641 15 HB3 TYR 3 HB3 TYR 3 -1.575 0.205 7.214 16 HD1 TYR 3 HD1 TYR 3 -1.757 3.469 5.514 17 HD2 TYR 3 HD2 TYR 3 0.822 0.427 7.024 18 HE1 TYR 3 HE1 TYR 3 0.150 5.011 5.373 19 HE2 TYR 3 HE2 TYR 3 2.733 1.963 6.865 20 HH TYR 3 HH TYR 3 2.677 4.971 6.821 21 H ALA 4 H ALA 4 -2.289 -2.022 6.549 22 HA ALA 4 HA ALA 4 0.252 -3.199 6.125 23 HB1 ALA 4 HB1 ALA 4 -2.265 -4.631 6.973 24 HB2 ALA 4 HB2 ALA 4 -1.278 -3.658 8.063 25 HB3 ALA 4 HB3 ALA 4 -0.596 -5.096 7.304 26 H GLN 5 H GLN 5 -2.848 -3.448 4.479 27 HA GLN 5 HA GLN 5 -2.208 -5.714 2.880 28 HB2 GLN 5 HB2 GLN 5 -4.523 -5.075 3.245 29 HB3 GLN 5 HB3 GLN 5 -4.242 -3.506 2.505 30 HG2 GLN 5 HG2 GLN 5 -5.383 -4.841 0.922 31 HG3 GLN 5 HG3 GLN 5 -3.713 -4.692 0.378 32 HE21 GLN 5 HE21 GLN 5 -2.879 -6.506 -0.371 33 HE22 GLN 5 HE22 GLN 5 -3.296 -8.105 0.133 34 H TRP 6 H TRP 6 -1.888 -2.222 2.488 35 HA TRP 6 HA TRP 6 -1.133 -2.149 -0.217 36 HB2 TRP 6 HB2 TRP 6 -1.767 -0.136 1.034 37 HB3 TRP 6 HB3 TRP 6 -0.344 -0.302 2.050 38 HD1 TRP 6 HD1 TRP 6 -1.196 0.313 -1.667 39 HE1 TRP 6 HE1 TRP 6 0.656 1.767 -2.676 40 HE3 TRP 6 HE3 TRP 6 1.925 0.583 2.373 41 HZ2 TRP 6 HZ2 TRP 6 3.108 2.893 -1.887 42 HZ3 TRP 6 HZ3 TRP 6 4.008 1.887 2.160 43 HH2 TRP 6 HH2 TRP 6 4.576 3.030 0.072 44 H LEU 7 H LEU 7 0.818 -2.293 2.742 45 HA LEU 7 HA LEU 7 3.334 -2.376 1.468 46 HB2 LEU 7 HB2 LEU 7 2.485 -3.389 4.183 47 HB3 LEU 7 HB3 LEU 7 4.148 -3.210 3.662 48 HG LEU 7 HG LEU 7 2.244 -0.880 3.739 49 HD11 LEU 7 HD11 LEU 7 2.992 -0.325 5.923 50 HD12 LEU 7 HD12 LEU 7 4.155 -1.652 5.930 51 HD13 LEU 7 HD13 LEU 7 2.425 -1.995 5.972 52 HD21 LEU 7 HD21 LEU 7 5.237 -1.170 3.606 53 HD22 LEU 7 HD22 LEU 7 4.434 0.349 4.004 54 HD23 LEU 7 HD23 LEU 7 4.162 -0.406 2.434 55 H ALA 8 H ALA 8 1.035 -4.875 2.399 56 HA ALA 8 HA ALA 8 2.781 -7.075 1.830 57 HB1 ALA 8 HB1 ALA 8 0.670 -8.423 1.997 58 HB2 ALA 8 HB2 ALA 8 -0.191 -6.910 2.281 59 HB3 ALA 8 HB3 ALA 8 1.050 -7.445 3.415 60 H ASP 9 H ASP 9 0.776 -5.023 -0.095 61 HA ASP 9 HA ASP 9 0.527 -6.926 -2.273 62 HB2 ASP 9 HB2 ASP 9 -0.976 -4.747 -1.463 63 HB3 ASP 9 HB3 ASP 9 -0.143 -4.148 -2.894 64 H DAL 10 H DAL 10 3.179 -5.622 -1.266 65 HA DAL 10 HA DAL 10 4.191 -5.026 -3.955 66 HB1 DAL 10 HB1 DAL 10 5.749 -5.781 -1.494 67 HB2 DAL 10 HB2 DAL 10 6.349 -5.694 -3.150 68 HB3 DAL 10 HB3 DAL 10 5.173 -6.929 -2.702 69 H GLY 11 H GLY 11 3.097 -3.294 -1.412 70 HA2 GLY 11 HA2 GLY 11 3.476 -1.184 -0.585 71 HA3 GLY 11 HA3 GLY 11 5.184 -1.444 -0.910 72 H TRP 12 H TRP 12 6.102 -0.612 -2.750 73 HA TRP 12 HA TRP 12 4.422 1.297 -4.191 74 HB2 TRP 12 HB2 TRP 12 7.352 1.110 -3.626 75 HB3 TRP 12 HB3 TRP 12 6.806 2.048 -5.018 76 HD1 TRP 12 HD1 TRP 12 7.511 2.469 -1.468 77 HE1 TRP 12 HE1 TRP 12 6.366 4.568 -0.516 78 HE3 TRP 12 HE3 TRP 12 4.289 3.462 -5.323 79 HZ2 TRP 12 HZ2 TRP 12 4.352 6.373 -1.283 80 HZ3 TRP 12 HZ3 TRP 12 2.800 5.405 -5.140 81 HH2 TRP 12 HH2 TRP 12 2.830 6.836 -3.158 82 H ALA 13 H ALA 13 4.853 -1.759 -4.681 83 HA ALA 13 HA ALA 13 5.774 -1.718 -7.439 84 HB1 ALA 13 HB1 ALA 13 4.728 -4.250 -6.844 85 HB2 ALA 13 HB2 ALA 13 5.562 -3.712 -5.386 86 HB3 ALA 13 HB3 ALA 13 6.423 -3.774 -6.923 87 H SER 14 H SER 14 2.834 -1.909 -5.567 88 HA SER 14 HA SER 14 1.062 -2.745 -7.591 89 HB2 SER 14 HB2 SER 14 -0.597 -1.343 -6.049 90 HB3 SER 14 HB3 SER 14 0.062 -2.887 -5.514 91 HG SER 14 HG SER 14 1.223 -1.891 -4.044 92 H DAL 15 H DAL 15 2.490 0.352 -6.828 93 HA DAL 15 HA DAL 15 1.258 1.482 -9.238 94 HB1 DAL 15 HB1 DAL 15 3.342 2.105 -9.649 95 HB2 DAL 15 HB2 DAL 15 3.864 1.658 -8.026 96 HB3 DAL 15 HB3 DAL 15 3.192 3.260 -8.326 97 H ARG 16 H ARG 16 -0.041 1.291 -6.533 98 HA ARG 16 HA ARG 16 -1.034 4.020 -6.456 99 HB2 ARG 16 HB2 ARG 16 -2.860 3.162 -5.229 100 HB3 ARG 16 HB3 ARG 16 -2.464 1.846 -6.333 101 HG2 ARG 16 HG2 ARG 16 -0.980 1.037 -4.319 102 HG3 ARG 16 HG3 ARG 16 -2.109 2.023 -3.383 103 HD2 ARG 16 HD2 ARG 16 -3.983 0.786 -4.423 104 HD3 ARG 16 HD3 ARG 16 -2.812 -0.237 -5.252 105 HE ARG 16 HE ARG 16 -2.473 -1.387 -3.304 106 HH11 ARG 16 HH11 ARG 16 -4.177 1.581 -2.557 107 HH12 ARG 16 HH12 ARG 16 -4.514 1.119 -0.923 108 HH21 ARG 16 HH21 ARG 16 -2.918 -1.988 -1.152 109 HH22 ARG 16 HH22 ARG 16 -3.798 -0.907 -0.123 110 HA PRO 17 HA PRO 17 1.245 5.120 -2.812 111 HB2 PRO 17 HB2 PRO 17 -0.561 7.156 -2.020 112 HB3 PRO 17 HB3 PRO 17 0.881 7.333 -3.023 113 HG2 PRO 17 HG2 PRO 17 -1.758 7.689 -3.868 114 HG3 PRO 17 HG3 PRO 17 -0.352 7.474 -4.921 115 HD2 PRO 17 HD2 PRO 17 -2.415 5.490 -4.084 116 HD3 PRO 17 HD3 PRO 17 -1.538 5.636 -5.618 117 HA PRO 18 HA PRO 18 -0.312 3.349 0.890 118 HB2 PRO 18 HB2 PRO 18 0.424 5.243 2.765 119 HB3 PRO 18 HB3 PRO 18 1.480 3.991 2.127 120 HG2 PRO 18 HG2 PRO 18 1.283 6.868 1.402 121 HG3 PRO 18 HG3 PRO 18 2.711 5.821 1.468 122 HD2 PRO 18 HD2 PRO 18 1.530 6.540 -0.856 123 HD3 PRO 18 HD3 PRO 18 2.345 4.980 -0.640 124 HA PRO 19 HA PRO 19 -4.197 5.319 1.771 125 HB2 PRO 19 HB2 PRO 19 -5.104 3.494 3.578 126 HB3 PRO 19 HB3 PRO 19 -5.087 3.234 1.845 127 HG2 PRO 19 HG2 PRO 19 -3.396 2.050 3.900 128 HG3 PRO 19 HG3 PRO 19 -3.784 1.462 2.286 129 HD2 PRO 19 HD2 PRO 19 -1.391 2.753 3.105 130 HD3 PRO 19 HD3 PRO 19 -1.868 2.280 1.467 131 H SER 20 H SER 20 -5.219 6.536 3.370 132 HA SER 20 HA SER 20 -3.957 6.675 6.008 133 HB2 SER 20 HB2 SER 20 -2.974 8.417 4.406 134 HB3 SER 20 HB3 SER 20 -4.553 9.199 4.466 135 HG SER 20 HG SER 20 -2.612 8.932 6.461 Start of MODEL 15 1 H1 ASP 1 HT1 ASP 1 -7.582 -4.576 7.776 2 H2 ASP 1 HT2 ASP 1 -8.495 -3.460 6.845 3 H3 ASP 1 HT3 ASP 1 -6.972 -3.001 7.488 4 HA ASP 1 HA ASP 1 -5.884 -4.620 6.130 5 HB2 ASP 1 HB2 ASP 1 -8.219 -5.920 6.097 6 HB3 ASP 1 HB3 ASP 1 -8.394 -5.052 4.576 7 H ALA 2 H ALA 2 -4.995 -2.577 5.641 8 HA ALA 2 HA ALA 2 -5.715 -1.586 3.027 9 HB1 ALA 2 HB1 ALA 2 -6.030 0.158 5.460 10 HB2 ALA 2 HB2 ALA 2 -7.261 -0.272 4.274 11 HB3 ALA 2 HB3 ALA 2 -5.924 0.782 3.815 12 H TYR 3 H TYR 3 -3.963 -0.261 5.850 13 HA TYR 3 HA TYR 3 -1.744 0.576 4.292 14 HB2 TYR 3 HB2 TYR 3 -2.575 1.356 6.669 15 HB3 TYR 3 HB3 TYR 3 -1.476 0.102 7.232 16 HD1 TYR 3 HD1 TYR 3 -1.730 3.380 5.584 17 HD2 TYR 3 HD2 TYR 3 0.925 0.340 6.962 18 HE1 TYR 3 HE1 TYR 3 0.153 4.946 5.422 19 HE2 TYR 3 HE2 TYR 3 2.813 1.903 6.781 20 HH TYR 3 HH TYR 3 2.782 4.841 6.828 21 H ALA 4 H ALA 4 -2.153 -2.149 6.560 22 HA ALA 4 HA ALA 4 0.415 -3.260 6.091 23 HB1 ALA 4 HB1 ALA 4 -0.565 -5.321 7.112 24 HB2 ALA 4 HB2 ALA 4 -2.126 -4.500 7.149 25 HB3 ALA 4 HB3 ALA 4 -0.773 -3.864 8.085 26 H GLN 5 H GLN 5 -2.714 -3.588 4.514 27 HA GLN 5 HA GLN 5 -2.049 -5.839 2.907 28 HB2 GLN 5 HB2 GLN 5 -4.373 -5.217 3.361 29 HB3 GLN 5 HB3 GLN 5 -4.146 -3.689 2.523 30 HG2 GLN 5 HG2 GLN 5 -5.325 -5.220 1.102 31 HG3 GLN 5 HG3 GLN 5 -3.717 -4.919 0.445 32 HE21 GLN 5 HE21 GLN 5 -3.482 -6.785 -0.693 33 HE22 GLN 5 HE22 GLN 5 -3.411 -8.352 0.030 34 H TRP 6 H TRP 6 -1.801 -2.343 2.512 35 HA TRP 6 HA TRP 6 -1.125 -2.257 -0.217 36 HB2 TRP 6 HB2 TRP 6 -1.763 -0.252 1.031 37 HB3 TRP 6 HB3 TRP 6 -0.331 -0.395 2.035 38 HD1 TRP 6 HD1 TRP 6 -1.226 0.223 -1.673 39 HE1 TRP 6 HE1 TRP 6 0.590 1.719 -2.689 40 HE3 TRP 6 HE3 TRP 6 1.934 0.516 2.338 41 HZ2 TRP 6 HZ2 TRP 6 3.030 2.883 -1.914 42 HZ3 TRP 6 HZ3 TRP 6 3.992 1.858 2.114 43 HH2 TRP 6 HH2 TRP 6 4.518 3.027 0.029 44 H LEU 7 H LEU 7 0.898 -2.358 2.694 45 HA LEU 7 HA LEU 7 3.387 -2.396 1.373 46 HB2 LEU 7 HB2 LEU 7 2.603 -3.449 4.092 47 HB3 LEU 7 HB3 LEU 7 4.254 -3.254 3.542 48 HG LEU 7 HG LEU 7 2.361 -0.921 3.640 49 HD11 LEU 7 HD11 LEU 7 3.369 -0.388 5.850 50 HD12 LEU 7 HD12 LEU 7 4.065 -2.009 5.871 51 HD13 LEU 7 HD13 LEU 7 2.313 -1.801 5.861 52 HD21 LEU 7 HD21 LEU 7 4.662 0.193 4.079 53 HD22 LEU 7 HD22 LEU 7 4.243 -0.304 2.439 54 HD23 LEU 7 HD23 LEU 7 5.320 -1.303 3.416 55 H ALA 8 H ALA 8 1.151 -4.944 2.324 56 HA ALA 8 HA ALA 8 2.919 -7.107 1.693 57 HB1 ALA 8 HB1 ALA 8 1.006 -7.224 3.315 58 HB2 ALA 8 HB2 ALA 8 1.084 -8.545 2.149 59 HB3 ALA 8 HB3 ALA 8 -0.080 -7.238 1.925 60 H ASP 9 H ASP 9 0.905 -5.038 -0.182 61 HA ASP 9 HA ASP 9 0.627 -6.926 -2.377 62 HB2 ASP 9 HB2 ASP 9 -0.833 -4.682 -1.521 63 HB3 ASP 9 HB3 ASP 9 -0.105 -4.209 -3.053 64 H DAL 10 H DAL 10 3.273 -5.633 -1.389 65 HA DAL 10 HA DAL 10 4.251 -4.974 -4.074 66 HB1 DAL 10 HB1 DAL 10 6.437 -5.601 -3.262 67 HB2 DAL 10 HB2 DAL 10 5.278 -6.880 -2.899 68 HB3 DAL 10 HB3 DAL 10 5.806 -5.780 -1.626 69 H GLY 11 H GLY 11 3.153 -3.289 -1.506 70 HA2 GLY 11 HA2 GLY 11 3.510 -1.189 -0.647 71 HA3 GLY 11 HA3 GLY 11 5.220 -1.422 -0.983 72 H TRP 12 H TRP 12 6.122 -0.530 -2.797 73 HA TRP 12 HA TRP 12 4.410 1.374 -4.206 74 HB2 TRP 12 HB2 TRP 12 7.339 1.226 -3.640 75 HB3 TRP 12 HB3 TRP 12 6.782 2.176 -5.019 76 HD1 TRP 12 HD1 TRP 12 7.469 2.547 -1.459 77 HE1 TRP 12 HE1 TRP 12 6.294 4.613 -0.476 78 HE3 TRP 12 HE3 TRP 12 4.251 3.565 -5.309 79 HZ2 TRP 12 HZ2 TRP 12 4.259 6.407 -1.220 80 HZ3 TRP 12 HZ3 TRP 12 2.737 5.485 -5.100 81 HH2 TRP 12 HH2 TRP 12 2.740 6.883 -3.093 82 H ALA 13 H ALA 13 4.968 -1.681 -4.744 83 HA ALA 13 HA ALA 13 5.867 -1.557 -7.502 84 HB1 ALA 13 HB1 ALA 13 5.941 -3.527 -5.533 85 HB2 ALA 13 HB2 ALA 13 6.414 -3.689 -7.223 86 HB3 ALA 13 HB3 ALA 13 4.777 -4.110 -6.723 87 H SER 14 H SER 14 2.915 -1.842 -5.653 88 HA SER 14 HA SER 14 1.188 -2.683 -7.719 89 HB2 SER 14 HB2 SER 14 -0.532 -1.375 -6.170 90 HB3 SER 14 HB3 SER 14 0.173 -2.905 -5.654 91 HG SER 14 HG SER 14 1.301 -1.896 -4.160 92 H DAL 15 H DAL 15 2.549 0.421 -6.887 93 HA DAL 15 HA DAL 15 1.297 1.575 -9.272 94 HB1 DAL 15 HB1 DAL 15 3.239 2.573 -9.653 95 HB2 DAL 15 HB2 DAL 15 3.905 1.611 -8.335 96 HB3 DAL 15 HB3 DAL 15 3.300 3.238 -8.021 97 H ARG 16 H ARG 16 0.004 1.298 -6.560 98 HA ARG 16 HA ARG 16 -1.065 3.998 -6.443 99 HB2 ARG 16 HB2 ARG 16 -2.861 3.073 -5.205 100 HB3 ARG 16 HB3 ARG 16 -2.453 1.806 -6.359 101 HG2 ARG 16 HG2 ARG 16 -0.904 1.015 -4.343 102 HG3 ARG 16 HG3 ARG 16 -2.139 1.869 -3.414 103 HD2 ARG 16 HD2 ARG 16 -3.867 0.533 -4.621 104 HD3 ARG 16 HD3 ARG 16 -2.563 -0.387 -5.367 105 HE ARG 16 HE ARG 16 -2.282 -1.533 -3.408 106 HH11 ARG 16 HH11 ARG 16 -4.254 1.293 -2.765 107 HH12 ARG 16 HH12 ARG 16 -4.649 0.799 -1.154 108 HH21 ARG 16 HH21 ARG 16 -2.814 -2.175 -1.285 109 HH22 ARG 16 HH22 ARG 16 -3.832 -1.166 -0.313 110 HA PRO 17 HA PRO 17 1.184 5.104 -2.779 111 HB2 PRO 17 HB2 PRO 17 -0.679 7.080 -1.962 112 HB3 PRO 17 HB3 PRO 17 0.766 7.310 -2.950 113 HG2 PRO 17 HG2 PRO 17 -1.873 7.618 -3.812 114 HG3 PRO 17 HG3 PRO 17 -0.456 7.448 -4.858 115 HD2 PRO 17 HD2 PRO 17 -2.481 5.406 -4.066 116 HD3 PRO 17 HD3 PRO 17 -1.596 5.595 -5.590 117 HA PRO 18 HA PRO 18 -0.365 3.257 0.899 118 HB2 PRO 18 HB2 PRO 18 0.348 5.108 2.810 119 HB3 PRO 18 HB3 PRO 18 1.437 3.912 2.123 120 HG2 PRO 18 HG2 PRO 18 1.124 6.800 1.470 121 HG3 PRO 18 HG3 PRO 18 2.597 5.817 1.532 122 HD2 PRO 18 HD2 PRO 18 1.416 6.518 -0.793 123 HD3 PRO 18 HD3 PRO 18 2.275 4.980 -0.589 124 HA PRO 19 HA PRO 19 -4.269 5.155 1.832 125 HB2 PRO 19 HB2 PRO 19 -5.098 3.349 3.700 126 HB3 PRO 19 HB3 PRO 19 -5.118 3.061 1.971 127 HG2 PRO 19 HG2 PRO 19 -3.367 1.933 4.000 128 HG3 PRO 19 HG3 PRO 19 -3.766 1.326 2.396 129 HD2 PRO 19 HD2 PRO 19 -1.390 2.679 3.176 130 HD3 PRO 19 HD3 PRO 19 -1.874 2.168 1.551 131 H SER 20 H SER 20 -5.166 6.529 3.315 132 HA SER 20 HA SER 20 -4.313 6.577 6.066 133 HB2 SER 20 HB2 SER 20 -2.837 8.113 4.212 134 HB3 SER 20 HB3 SER 20 -3.853 9.252 5.094 135 HG SER 20 HG SER 20 -2.863 8.737 6.941 Start of MODEL 16 1 H1 ASP 1 HT1 ASP 1 -7.429 -4.643 8.046 2 H2 ASP 1 HT2 ASP 1 -6.575 -5.317 6.719 3 H3 ASP 1 HT3 ASP 1 -7.868 -4.221 6.444 4 HA ASP 1 HA ASP 1 -6.634 -2.487 7.534 5 HB2 ASP 1 HB2 ASP 1 -4.678 -4.752 7.832 6 HB3 ASP 1 HB3 ASP 1 -4.105 -3.089 7.776 7 H ALA 2 H ALA 2 -6.489 -1.188 5.828 8 HA ALA 2 HA ALA 2 -5.760 -2.114 3.228 9 HB1 ALA 2 HB1 ALA 2 -5.991 0.761 4.068 10 HB2 ALA 2 HB2 ALA 2 -7.393 -0.262 3.753 11 HB3 ALA 2 HB3 ALA 2 -6.234 0.067 2.465 12 H TYR 3 H TYR 3 -4.147 -0.167 5.706 13 HA TYR 3 HA TYR 3 -1.883 0.559 4.196 14 HB2 TYR 3 HB2 TYR 3 -2.731 1.344 6.574 15 HB3 TYR 3 HB3 TYR 3 -1.643 0.082 7.137 16 HD1 TYR 3 HD1 TYR 3 -1.873 3.363 5.494 17 HD2 TYR 3 HD2 TYR 3 0.756 0.310 6.888 18 HE1 TYR 3 HE1 TYR 3 0.018 4.924 5.356 19 HE2 TYR 3 HE2 TYR 3 2.653 1.865 6.731 20 HH TYR 3 HH TYR 3 2.584 4.858 6.764 21 H ALA 4 H ALA 4 -2.445 -2.200 6.368 22 HA ALA 4 HA ALA 4 0.130 -3.348 6.013 23 HB1 ALA 4 HB1 ALA 4 -1.407 -3.858 7.910 24 HB2 ALA 4 HB2 ALA 4 -0.761 -5.291 7.109 25 HB3 ALA 4 HB3 ALA 4 -2.416 -4.772 6.788 26 H GLN 5 H GLN 5 -2.928 -3.600 4.273 27 HA GLN 5 HA GLN 5 -2.200 -5.837 2.671 28 HB2 GLN 5 HB2 GLN 5 -4.543 -5.197 3.003 29 HB3 GLN 5 HB3 GLN 5 -4.252 -3.663 2.195 30 HG2 GLN 5 HG2 GLN 5 -5.265 -4.955 0.565 31 HG3 GLN 5 HG3 GLN 5 -3.550 -5.077 0.185 32 HE21 GLN 5 HE21 GLN 5 -2.476 -7.023 0.515 33 HE22 GLN 5 HE22 GLN 5 -3.319 -8.508 0.777 34 H TRP 6 H TRP 6 -1.942 -2.334 2.321 35 HA TRP 6 HA TRP 6 -1.118 -2.209 -0.356 36 HB2 TRP 6 HB2 TRP 6 -1.797 -0.224 0.917 37 HB3 TRP 6 HB3 TRP 6 -0.391 -0.391 1.956 38 HD1 TRP 6 HD1 TRP 6 -1.185 0.269 -1.769 39 HE1 TRP 6 HE1 TRP 6 0.670 1.758 -2.724 40 HE3 TRP 6 HE3 TRP 6 1.862 0.517 2.330 41 HZ2 TRP 6 HZ2 TRP 6 3.096 2.900 -1.875 42 HZ3 TRP 6 HZ3 TRP 6 3.934 1.844 2.174 43 HH2 TRP 6 HH2 TRP 6 4.528 3.022 0.113 44 H LEU 7 H LEU 7 0.776 -2.383 2.641 45 HA LEU 7 HA LEU 7 3.315 -2.429 1.410 46 HB2 LEU 7 HB2 LEU 7 2.407 -3.459 4.098 47 HB3 LEU 7 HB3 LEU 7 4.085 -3.321 3.613 48 HG LEU 7 HG LEU 7 2.242 -0.942 3.656 49 HD11 LEU 7 HD11 LEU 7 4.100 -1.724 5.885 50 HD12 LEU 7 HD12 LEU 7 2.377 -2.102 5.890 51 HD13 LEU 7 HD13 LEU 7 2.911 -0.421 5.858 52 HD21 LEU 7 HD21 LEU 7 4.561 0.139 4.076 53 HD22 LEU 7 HD22 LEU 7 4.129 -0.367 2.443 54 HD23 LEU 7 HD23 LEU 7 5.194 -1.373 3.426 55 H ALA 8 H ALA 8 1.029 -4.967 2.279 56 HA ALA 8 HA ALA 8 2.807 -7.139 1.697 57 HB1 ALA 8 HB1 ALA 8 0.753 -7.157 3.233 58 HB2 ALA 8 HB2 ALA 8 1.027 -8.562 2.203 59 HB3 ALA 8 HB3 ALA 8 -0.184 -7.361 1.753 60 H ASP 9 H ASP 9 0.861 -5.056 -0.232 61 HA ASP 9 HA ASP 9 0.635 -6.936 -2.440 62 HB2 ASP 9 HB2 ASP 9 -0.806 -4.642 -1.619 63 HB3 ASP 9 HB3 ASP 9 -0.081 -4.247 -3.174 64 H DAL 10 H DAL 10 3.256 -5.626 -1.377 65 HA DAL 10 HA DAL 10 4.299 -4.971 -4.040 66 HB1 DAL 10 HB1 DAL 10 5.811 -5.761 -1.559 67 HB2 DAL 10 HB2 DAL 10 6.463 -5.600 -3.190 68 HB3 DAL 10 HB3 DAL 10 5.300 -6.876 -2.827 69 H GLY 11 H GLY 11 3.136 -3.290 -1.498 70 HA2 GLY 11 HA2 GLY 11 3.464 -1.188 -0.635 71 HA3 GLY 11 HA3 GLY 11 5.183 -1.420 -0.920 72 H TRP 12 H TRP 12 6.135 -0.550 -2.724 73 HA TRP 12 HA TRP 12 4.473 1.367 -4.173 74 HB2 TRP 12 HB2 TRP 12 7.391 1.188 -3.551 75 HB3 TRP 12 HB3 TRP 12 6.867 2.145 -4.938 76 HD1 TRP 12 HD1 TRP 12 7.496 2.508 -1.367 77 HE1 TRP 12 HE1 TRP 12 6.320 4.584 -0.403 78 HE3 TRP 12 HE3 TRP 12 4.352 3.554 -5.271 79 HZ2 TRP 12 HZ2 TRP 12 4.314 6.394 -1.181 80 HZ3 TRP 12 HZ3 TRP 12 2.851 5.486 -5.087 81 HH2 TRP 12 HH2 TRP 12 2.831 6.884 -3.080 82 H ALA 13 H ALA 13 4.995 -1.692 -4.694 83 HA ALA 13 HA ALA 13 5.958 -1.595 -7.432 84 HB1 ALA 13 HB1 ALA 13 6.069 -3.532 -5.492 85 HB2 ALA 13 HB2 ALA 13 6.380 -3.775 -7.210 86 HB3 ALA 13 HB3 ALA 13 4.781 -4.112 -6.548 87 H SER 14 H SER 14 2.971 -1.835 -5.642 88 HA SER 14 HA SER 14 1.266 -2.653 -7.733 89 HB2 SER 14 HB2 SER 14 -0.455 -1.312 -6.209 90 HB3 SER 14 HB3 SER 14 0.214 -2.856 -5.686 91 HG SER 14 HG SER 14 1.316 -1.873 -4.163 92 H DAL 15 H DAL 15 2.649 0.438 -6.880 93 HA DAL 15 HA DAL 15 1.452 1.602 -9.289 94 HB1 DAL 15 HB1 DAL 15 4.046 1.644 -8.236 95 HB2 DAL 15 HB2 DAL 15 3.425 3.287 -8.075 96 HB3 DAL 15 HB3 DAL 15 3.439 2.499 -9.653 97 H ARG 16 H ARG 16 0.105 1.345 -6.608 98 HA ARG 16 HA ARG 16 -0.932 4.057 -6.506 99 HB2 ARG 16 HB2 ARG 16 -2.761 3.148 -5.307 100 HB3 ARG 16 HB3 ARG 16 -2.342 1.877 -6.454 101 HG2 ARG 16 HG2 ARG 16 -0.828 1.109 -4.382 102 HG3 ARG 16 HG3 ARG 16 -2.129 1.924 -3.508 103 HD2 ARG 16 HD2 ARG 16 -3.765 0.549 -4.775 104 HD3 ARG 16 HD3 ARG 16 -2.416 -0.313 -5.509 105 HE ARG 16 HE ARG 16 -2.137 -1.491 -3.568 106 HH11 ARG 16 HH11 ARG 16 -4.241 1.235 -2.920 107 HH12 ARG 16 HH12 ARG 16 -4.681 0.675 -1.343 108 HH21 ARG 16 HH21 ARG 16 -2.729 -2.223 -1.491 109 HH22 ARG 16 HH22 ARG 16 -3.822 -1.285 -0.530 110 HA PRO 17 HA PRO 17 1.256 5.123 -2.793 111 HB2 PRO 17 HB2 PRO 17 -0.601 7.111 -1.997 112 HB3 PRO 17 HB3 PRO 17 0.860 7.334 -2.961 113 HG2 PRO 17 HG2 PRO 17 -1.765 7.667 -3.858 114 HG3 PRO 17 HG3 PRO 17 -0.332 7.500 -4.884 115 HD2 PRO 17 HD2 PRO 17 -2.382 5.465 -4.144 116 HD3 PRO 17 HD3 PRO 17 -1.468 5.659 -5.651 117 HA PRO 18 HA PRO 18 -0.360 3.266 0.848 118 HB2 PRO 18 HB2 PRO 18 0.292 5.142 2.767 119 HB3 PRO 18 HB3 PRO 18 1.392 3.925 2.135 120 HG2 PRO 18 HG2 PRO 18 1.143 6.808 1.449 121 HG3 PRO 18 HG3 PRO 18 2.595 5.797 1.541 122 HD2 PRO 18 HD2 PRO 18 1.465 6.518 -0.806 123 HD3 PRO 18 HD3 PRO 18 2.305 4.972 -0.586 124 HA PRO 19 HA PRO 19 -4.289 5.165 1.683 125 HB2 PRO 19 HB2 PRO 19 -5.204 3.328 3.467 126 HB3 PRO 19 HB3 PRO 19 -5.128 3.056 1.738 127 HG2 PRO 19 HG2 PRO 19 -3.468 1.934 3.854 128 HG3 PRO 19 HG3 PRO 19 -3.804 1.314 2.239 129 HD2 PRO 19 HD2 PRO 19 -1.459 2.670 3.096 130 HD3 PRO 19 HD3 PRO 19 -1.887 2.165 1.453 131 H SER 20 H SER 20 -5.375 6.354 3.268 132 HA SER 20 HA SER 20 -4.270 6.477 5.960 133 HB2 SER 20 HB2 SER 20 -2.966 8.120 4.579 134 HB3 SER 20 HB3 SER 20 -4.474 8.981 4.271 135 HG SER 20 HG SER 20 -3.060 8.675 6.687 Start of MODEL 17 1 H1 ASP 1 HT1 ASP 1 -8.598 -3.276 7.022 2 H2 ASP 1 HT2 ASP 1 -8.232 -2.834 8.639 3 H3 ASP 1 HT3 ASP 1 -7.234 -3.956 7.808 4 HA ASP 1 HA ASP 1 -7.629 -1.129 7.082 5 HB2 ASP 1 HB2 ASP 1 -5.497 -0.707 8.053 6 HB3 ASP 1 HB3 ASP 1 -6.395 -1.637 9.247 7 H ALA 2 H ALA 2 -6.366 -0.413 5.339 8 HA ALA 2 HA ALA 2 -5.588 -2.545 3.481 9 HB1 ALA 2 HB1 ALA 2 -5.483 -0.134 2.106 10 HB2 ALA 2 HB2 ALA 2 -6.868 0.027 3.185 11 HB3 ALA 2 HB3 ALA 2 -6.780 -1.327 2.059 12 H TYR 3 H TYR 3 -4.102 -0.481 5.659 13 HA TYR 3 HA TYR 3 -1.847 0.381 4.183 14 HB2 TYR 3 HB2 TYR 3 -2.751 1.103 6.556 15 HB3 TYR 3 HB3 TYR 3 -1.644 -0.145 7.117 16 HD1 TYR 3 HD1 TYR 3 -1.915 3.159 5.521 17 HD2 TYR 3 HD2 TYR 3 0.754 0.138 6.913 18 HE1 TYR 3 HE1 TYR 3 -0.054 4.758 5.434 19 HE2 TYR 3 HE2 TYR 3 2.620 1.734 6.806 20 HH TYR 3 HH TYR 3 2.787 4.267 5.158 21 H ALA 4 H ALA 4 -2.290 -2.399 6.376 22 HA ALA 4 HA ALA 4 0.307 -3.460 5.989 23 HB1 ALA 4 HB1 ALA 4 -0.486 -5.421 7.094 24 HB2 ALA 4 HB2 ALA 4 -2.165 -5.025 6.724 25 HB3 ALA 4 HB3 ALA 4 -1.258 -4.036 7.868 26 H GLN 5 H GLN 5 -2.754 -3.865 4.277 27 HA GLN 5 HA GLN 5 -1.933 -6.032 2.637 28 HB2 GLN 5 HB2 GLN 5 -4.294 -5.541 2.972 29 HB3 GLN 5 HB3 GLN 5 -4.095 -3.953 2.243 30 HG2 GLN 5 HG2 GLN 5 -5.131 -5.429 0.666 31 HG3 GLN 5 HG3 GLN 5 -3.505 -5.031 0.116 32 HE21 GLN 5 HE21 GLN 5 -5.565 -7.521 1.425 33 HE22 GLN 5 HE22 GLN 5 -4.520 -8.849 1.067 34 H TRP 6 H TRP 6 -1.816 -2.515 2.320 35 HA TRP 6 HA TRP 6 -1.024 -2.341 -0.366 36 HB2 TRP 6 HB2 TRP 6 -1.753 -0.385 0.922 37 HB3 TRP 6 HB3 TRP 6 -0.337 -0.518 1.952 38 HD1 TRP 6 HD1 TRP 6 -1.184 0.174 -1.753 39 HE1 TRP 6 HE1 TRP 6 0.628 1.716 -2.707 40 HE3 TRP 6 HE3 TRP 6 1.908 0.414 2.311 41 HZ2 TRP 6 HZ2 TRP 6 3.045 2.891 -1.868 42 HZ3 TRP 6 HZ3 TRP 6 3.952 1.786 2.153 43 HH2 TRP 6 HH2 TRP 6 4.498 3.008 0.105 44 H LEU 7 H LEU 7 0.889 -2.492 2.615 45 HA LEU 7 HA LEU 7 3.425 -2.450 1.374 46 HB2 LEU 7 HB2 LEU 7 2.570 -3.550 4.052 47 HB3 LEU 7 HB3 LEU 7 4.236 -3.321 3.560 48 HG LEU 7 HG LEU 7 2.272 -1.042 3.664 49 HD11 LEU 7 HD11 LEU 7 2.526 -2.247 5.875 50 HD12 LEU 7 HD12 LEU 7 2.925 -0.529 5.863 51 HD13 LEU 7 HD13 LEU 7 4.213 -1.734 5.849 52 HD21 LEU 7 HD21 LEU 7 4.199 -0.525 2.367 53 HD22 LEU 7 HD22 LEU 7 5.276 -1.234 3.570 54 HD23 LEU 7 HD23 LEU 7 4.405 0.256 3.935 55 H ALA 8 H ALA 8 1.210 -5.055 2.222 56 HA ALA 8 HA ALA 8 3.045 -7.172 1.600 57 HB1 ALA 8 HB1 ALA 8 0.047 -7.247 1.922 58 HB2 ALA 8 HB2 ALA 8 1.232 -7.496 3.204 59 HB3 ALA 8 HB3 ALA 8 1.119 -8.646 1.872 60 H ASP 9 H ASP 9 1.030 -5.119 -0.278 61 HA ASP 9 HA ASP 9 0.800 -6.983 -2.500 62 HB2 ASP 9 HB2 ASP 9 -0.621 -4.655 -1.649 63 HB3 ASP 9 HB3 ASP 9 0.014 -4.347 -3.261 64 H DAL 10 H DAL 10 3.407 -5.621 -1.454 65 HA DAL 10 HA DAL 10 4.406 -4.927 -4.124 66 HB1 DAL 10 HB1 DAL 10 6.597 -5.513 -3.296 67 HB2 DAL 10 HB2 DAL 10 5.465 -6.823 -2.959 68 HB3 DAL 10 HB3 DAL 10 5.953 -5.725 -1.668 69 H GLY 11 H GLY 11 3.236 -3.301 -1.554 70 HA2 GLY 11 HA2 GLY 11 3.527 -1.203 -0.668 71 HA3 GLY 11 HA3 GLY 11 5.248 -1.392 -0.975 72 H TRP 12 H TRP 12 6.157 -0.485 -2.785 73 HA TRP 12 HA TRP 12 4.436 1.413 -4.190 74 HB2 TRP 12 HB2 TRP 12 7.368 1.281 -3.623 75 HB3 TRP 12 HB3 TRP 12 6.798 2.251 -4.982 76 HD1 TRP 12 HD1 TRP 12 7.472 2.546 -1.408 77 HE1 TRP 12 HE1 TRP 12 6.284 4.588 -0.387 78 HE3 TRP 12 HE3 TRP 12 4.275 3.644 -5.257 79 HZ2 TRP 12 HZ2 TRP 12 4.252 6.393 -1.105 80 HZ3 TRP 12 HZ3 TRP 12 2.757 5.556 -5.014 81 HH2 TRP 12 HH2 TRP 12 2.744 6.907 -2.976 82 H ALA 13 H ALA 13 5.017 -1.632 -4.748 83 HA ALA 13 HA ALA 13 5.934 -1.491 -7.498 84 HB1 ALA 13 HB1 ALA 13 4.870 -4.055 -6.859 85 HB2 ALA 13 HB2 ALA 13 5.870 -3.505 -5.514 86 HB3 ALA 13 HB3 ALA 13 6.547 -3.590 -7.140 87 H SER 14 H SER 14 2.971 -1.821 -5.672 88 HA SER 14 HA SER 14 1.250 -2.628 -7.747 89 HB2 SER 14 HB2 SER 14 -0.459 -1.296 -6.188 90 HB3 SER 14 HB3 SER 14 0.208 -2.851 -5.703 91 HG SER 14 HG SER 14 1.337 -1.903 -4.177 92 H DAL 15 H DAL 15 2.587 0.477 -6.865 93 HA DAL 15 HA DAL 15 1.375 1.643 -9.268 94 HB1 DAL 15 HB1 DAL 15 3.377 3.289 -7.999 95 HB2 DAL 15 HB2 DAL 15 3.326 2.624 -9.631 96 HB3 DAL 15 HB3 DAL 15 3.975 1.659 -8.307 97 H ARG 16 H ARG 16 0.035 1.361 -6.596 98 HA ARG 16 HA ARG 16 -0.987 4.079 -6.461 99 HB2 ARG 16 HB2 ARG 16 -2.844 3.176 -5.332 100 HB3 ARG 16 HB3 ARG 16 -2.396 1.882 -6.442 101 HG2 ARG 16 HG2 ARG 16 -1.027 0.956 -4.460 102 HG3 ARG 16 HG3 ARG 16 -2.019 2.036 -3.475 103 HD2 ARG 16 HD2 ARG 16 -4.003 0.941 -4.775 104 HD3 ARG 16 HD3 ARG 16 -2.846 -0.350 -5.085 105 HE ARG 16 HE ARG 16 -3.952 0.429 -2.491 106 HH11 ARG 16 HH11 ARG 16 -1.845 -1.696 -4.318 107 HH12 ARG 16 HH12 ARG 16 -1.749 -2.878 -3.058 108 HH21 ARG 16 HH21 ARG 16 -3.816 -1.135 -0.841 109 HH22 ARG 16 HH22 ARG 16 -2.869 -2.563 -1.089 110 HA PRO 17 HA PRO 17 1.182 5.098 -2.730 111 HB2 PRO 17 HB2 PRO 17 -0.707 7.048 -1.897 112 HB3 PRO 17 HB3 PRO 17 0.764 7.308 -2.837 113 HG2 PRO 17 HG2 PRO 17 -1.846 7.644 -3.763 114 HG3 PRO 17 HG3 PRO 17 -0.402 7.493 -4.775 115 HD2 PRO 17 HD2 PRO 17 -2.456 5.444 -4.086 116 HD3 PRO 17 HD3 PRO 17 -1.532 5.665 -5.583 117 HA PRO 18 HA PRO 18 -0.409 3.160 0.876 118 HB2 PRO 18 HB2 PRO 18 0.236 4.990 2.838 119 HB3 PRO 18 HB3 PRO 18 1.347 3.807 2.164 120 HG2 PRO 18 HG2 PRO 18 1.053 6.704 1.559 121 HG3 PRO 18 HG3 PRO 18 2.520 5.712 1.617 122 HD2 PRO 18 HD2 PRO 18 1.362 6.479 -0.704 123 HD3 PRO 18 HD3 PRO 18 2.235 4.945 -0.532 124 HA PRO 19 HA PRO 19 -4.357 4.995 1.756 125 HB2 PRO 19 HB2 PRO 19 -5.227 3.122 3.533 126 HB3 PRO 19 HB3 PRO 19 -5.182 2.884 1.798 127 HG2 PRO 19 HG2 PRO 19 -3.482 1.724 3.857 128 HG3 PRO 19 HG3 PRO 19 -3.828 1.149 2.228 129 HD2 PRO 19 HD2 PRO 19 -1.490 2.508 3.106 130 HD3 PRO 19 HD3 PRO 19 -1.924 2.036 1.455 131 H SER 20 H SER 20 -5.446 6.153 3.358 132 HA SER 20 HA SER 20 -4.166 6.354 5.991 133 HB2 SER 20 HB2 SER 20 -4.442 8.861 5.867 134 HB3 SER 20 HB3 SER 20 -3.208 8.200 4.795 135 HG SER 20 HG SER 20 -4.398 8.692 3.091 Start of MODEL 18 1 H1 ASP 1 HT1 ASP 1 -4.872 -4.503 6.076 2 H2 ASP 1 HT2 ASP 1 -5.671 -5.501 4.931 3 H3 ASP 1 HT3 ASP 1 -5.887 -5.777 6.610 4 HA ASP 1 HA ASP 1 -7.783 -4.710 5.672 5 HB2 ASP 1 HB2 ASP 1 -6.738 -4.227 8.012 6 HB3 ASP 1 HB3 ASP 1 -6.335 -2.657 7.326 7 H ALA 2 H ALA 2 -5.099 -2.342 5.698 8 HA ALA 2 HA ALA 2 -5.764 -1.485 3.008 9 HB1 ALA 2 HB1 ALA 2 -5.947 0.458 5.307 10 HB2 ALA 2 HB2 ALA 2 -7.315 -0.182 4.397 11 HB3 ALA 2 HB3 ALA 2 -6.125 0.844 3.596 12 H TYR 3 H TYR 3 -4.027 -0.124 5.821 13 HA TYR 3 HA TYR 3 -1.794 0.692 4.271 14 HB2 TYR 3 HB2 TYR 3 -2.636 1.507 6.627 15 HB3 TYR 3 HB3 TYR 3 -1.563 0.244 7.220 16 HD1 TYR 3 HD1 TYR 3 -1.743 3.506 5.524 17 HD2 TYR 3 HD2 TYR 3 0.839 0.444 6.991 18 HE1 TYR 3 HE1 TYR 3 0.168 5.041 5.378 19 HE2 TYR 3 HE2 TYR 3 2.754 1.974 6.824 20 HH TYR 3 HH TYR 3 2.769 4.909 6.838 21 H ALA 4 H ALA 4 -2.244 -2.014 6.555 22 HA ALA 4 HA ALA 4 0.319 -3.150 6.122 23 HB1 ALA 4 HB1 ALA 4 -0.473 -5.036 7.341 24 HB2 ALA 4 HB2 ALA 4 -2.156 -4.635 6.997 25 HB3 ALA 4 HB3 ALA 4 -1.208 -3.611 8.076 26 H GLN 5 H GLN 5 -2.804 -3.466 4.524 27 HA GLN 5 HA GLN 5 -2.150 -5.730 2.933 28 HB2 GLN 5 HB2 GLN 5 -4.469 -5.106 3.339 29 HB3 GLN 5 HB3 GLN 5 -4.219 -3.555 2.554 30 HG2 GLN 5 HG2 GLN 5 -5.383 -4.978 1.046 31 HG3 GLN 5 HG3 GLN 5 -3.741 -4.760 0.445 32 HE21 GLN 5 HE21 GLN 5 -2.935 -6.553 -0.379 33 HE22 GLN 5 HE22 GLN 5 -3.226 -8.158 0.189 34 H TRP 6 H TRP 6 -1.878 -2.236 2.508 35 HA TRP 6 HA TRP 6 -1.165 -2.176 -0.209 36 HB2 TRP 6 HB2 TRP 6 -1.793 -0.157 1.028 37 HB3 TRP 6 HB3 TRP 6 -0.365 -0.309 2.037 38 HD1 TRP 6 HD1 TRP 6 -1.252 0.297 -1.673 39 HE1 TRP 6 HE1 TRP 6 0.588 1.757 -2.700 40 HE3 TRP 6 HE3 TRP 6 1.915 0.564 2.333 41 HZ2 TRP 6 HZ2 TRP 6 3.049 2.887 -1.932 42 HZ3 TRP 6 HZ3 TRP 6 3.994 1.870 2.101 43 HH2 TRP 6 HH2 TRP 6 4.540 3.018 0.010 44 H LEU 7 H LEU 7 0.826 -2.290 2.725 45 HA LEU 7 HA LEU 7 3.328 -2.366 1.425 46 HB2 LEU 7 HB2 LEU 7 2.521 -3.389 4.148 47 HB3 LEU 7 HB3 LEU 7 4.175 -3.193 3.605 48 HG LEU 7 HG LEU 7 2.254 -0.878 3.706 49 HD11 LEU 7 HD11 LEU 7 2.524 -2.056 5.939 50 HD12 LEU 7 HD12 LEU 7 2.927 -0.340 5.887 51 HD13 LEU 7 HD13 LEU 7 4.212 -1.547 5.881 52 HD21 LEU 7 HD21 LEU 7 5.250 -1.139 3.568 53 HD22 LEU 7 HD22 LEU 7 4.423 0.374 3.937 54 HD23 LEU 7 HD23 LEU 7 4.168 -0.413 2.380 55 H ALA 8 H ALA 8 1.060 -4.883 2.390 56 HA ALA 8 HA ALA 8 2.811 -7.071 1.808 57 HB1 ALA 8 HB1 ALA 8 0.982 -8.482 2.288 58 HB2 ALA 8 HB2 ALA 8 -0.189 -7.206 1.954 59 HB3 ALA 8 HB3 ALA 8 0.834 -7.111 3.388 60 H ASP 9 H ASP 9 0.806 -5.023 -0.116 61 HA ASP 9 HA ASP 9 0.559 -6.927 -2.297 62 HB2 ASP 9 HB2 ASP 9 -0.938 -4.726 -1.480 63 HB3 ASP 9 HB3 ASP 9 -0.137 -4.172 -2.947 64 H DAL 10 H DAL 10 3.204 -5.629 -1.293 65 HA DAL 10 HA DAL 10 4.213 -5.019 -3.978 66 HB1 DAL 10 HB1 DAL 10 5.233 -6.901 -2.763 67 HB2 DAL 10 HB2 DAL 10 5.738 -5.782 -1.497 68 HB3 DAL 10 HB3 DAL 10 6.393 -5.622 -3.127 69 H GLY 11 H GLY 11 3.091 -3.291 -1.444 70 HA2 GLY 11 HA2 GLY 11 3.439 -1.176 -0.622 71 HA3 GLY 11 HA3 GLY 11 5.151 -1.410 -0.943 72 H TRP 12 H TRP 12 6.060 -0.574 -2.782 73 HA TRP 12 HA TRP 12 4.372 1.322 -4.224 74 HB2 TRP 12 HB2 TRP 12 7.305 1.134 -3.682 75 HB3 TRP 12 HB3 TRP 12 6.745 2.079 -5.062 76 HD1 TRP 12 HD1 TRP 12 7.455 2.448 -1.497 77 HE1 TRP 12 HE1 TRP 12 6.339 4.553 -0.526 78 HE3 TRP 12 HE3 TRP 12 4.269 3.546 -5.358 79 HZ2 TRP 12 HZ2 TRP 12 4.363 6.398 -1.278 80 HZ3 TRP 12 HZ3 TRP 12 2.814 5.511 -5.154 81 HH2 TRP 12 HH2 TRP 12 2.860 6.914 -3.153 82 H ALA 13 H ALA 13 4.960 -1.767 -4.697 83 HA ALA 13 HA ALA 13 5.823 -1.710 -7.461 84 HB1 ALA 13 HB1 ALA 13 6.339 -3.842 -7.124 85 HB2 ALA 13 HB2 ALA 13 4.683 -4.225 -6.655 86 HB3 ALA 13 HB3 ALA 13 5.830 -3.648 -5.447 87 H SER 14 H SER 14 2.878 -1.895 -5.603 88 HA SER 14 HA SER 14 1.119 -2.738 -7.637 89 HB2 SER 14 HB2 SER 14 -0.563 -1.370 -6.107 90 HB3 SER 14 HB3 SER 14 0.129 -2.892 -5.550 91 HG SER 14 HG SER 14 1.251 -1.853 -4.082 92 H DAL 15 H DAL 15 2.541 0.360 -6.868 93 HA DAL 15 HA DAL 15 1.306 1.486 -9.277 94 HB1 DAL 15 HB1 DAL 15 3.258 2.453 -9.686 95 HB2 DAL 15 HB2 DAL 15 3.918 1.480 -8.373 96 HB3 DAL 15 HB3 DAL 15 3.356 3.122 -8.058 97 H ARG 16 H ARG 16 0.012 1.293 -6.569 98 HA ARG 16 HA ARG 16 -0.985 4.022 -6.492 99 HB2 ARG 16 HB2 ARG 16 -2.812 3.156 -5.256 100 HB3 ARG 16 HB3 ARG 16 -2.429 1.866 -6.394 101 HG2 ARG 16 HG2 ARG 16 -0.901 1.090 -4.340 102 HG3 ARG 16 HG3 ARG 16 -2.163 1.947 -3.451 103 HD2 ARG 16 HD2 ARG 16 -3.851 0.597 -4.713 104 HD3 ARG 16 HD3 ARG 16 -2.517 -0.336 -5.386 105 HE ARG 16 HE ARG 16 -2.331 -1.450 -3.401 106 HH11 ARG 16 HH11 ARG 16 -4.282 1.412 -2.880 107 HH12 ARG 16 HH12 ARG 16 -4.731 0.961 -1.270 108 HH21 ARG 16 HH21 ARG 16 -2.930 -2.038 -1.279 109 HH22 ARG 16 HH22 ARG 16 -3.964 -0.995 -0.361 110 HA PRO 17 HA PRO 17 1.269 5.111 -2.825 111 HB2 PRO 17 HB2 PRO 17 -0.566 7.122 -2.024 112 HB3 PRO 17 HB3 PRO 17 0.889 7.323 -3.003 113 HG2 PRO 17 HG2 PRO 17 -1.733 7.678 -3.886 114 HG3 PRO 17 HG3 PRO 17 -0.312 7.471 -4.921 115 HD2 PRO 17 HD2 PRO 17 -2.385 5.478 -4.127 116 HD3 PRO 17 HD3 PRO 17 -1.489 5.639 -5.649 117 HA PRO 18 HA PRO 18 -0.325 3.328 0.865 118 HB2 PRO 18 HB2 PRO 18 0.400 5.188 2.764 119 HB3 PRO 18 HB3 PRO 18 1.477 3.971 2.095 120 HG2 PRO 18 HG2 PRO 18 1.213 6.857 1.419 121 HG3 PRO 18 HG3 PRO 18 2.669 5.849 1.489 122 HD2 PRO 18 HD2 PRO 18 1.496 6.561 -0.840 123 HD3 PRO 18 HD3 PRO 18 2.345 5.018 -0.631 124 HA PRO 19 HA PRO 19 -4.208 5.303 1.748 125 HB2 PRO 19 HB2 PRO 19 -5.104 3.512 3.594 126 HB3 PRO 19 HB3 PRO 19 -5.094 3.220 1.866 127 HG2 PRO 19 HG2 PRO 19 -3.393 2.075 3.934 128 HG3 PRO 19 HG3 PRO 19 -3.787 1.459 2.331 129 HD2 PRO 19 HD2 PRO 19 -1.392 2.770 3.121 130 HD3 PRO 19 HD3 PRO 19 -1.873 2.264 1.493 131 H SER 20 H SER 20 -5.238 6.537 3.336 132 HA SER 20 HA SER 20 -3.729 6.919 5.840 133 HB2 SER 20 HB2 SER 20 -3.530 8.780 4.082 134 HB3 SER 20 HB3 SER 20 -5.218 9.138 4.442 135 HG SER 20 HG SER 20 -3.045 9.871 5.797 Start of MODEL 19 1 H1 ASP 1 HT1 ASP 1 -7.925 -3.495 6.667 2 H2 ASP 1 HT2 ASP 1 -7.873 -5.187 6.950 3 H3 ASP 1 HT3 ASP 1 -8.563 -4.578 5.501 4 HA ASP 1 HA ASP 1 -5.743 -4.387 6.326 5 HB2 ASP 1 HB2 ASP 1 -7.300 -6.399 4.950 6 HB3 ASP 1 HB3 ASP 1 -6.060 -5.753 3.881 7 H ALA 2 H ALA 2 -5.219 -2.332 5.798 8 HA ALA 2 HA ALA 2 -5.697 -1.498 3.015 9 HB1 ALA 2 HB1 ALA 2 -7.249 -0.212 4.263 10 HB2 ALA 2 HB2 ALA 2 -5.898 0.858 3.889 11 HB3 ALA 2 HB3 ALA 2 -6.050 0.160 5.501 12 H TYR 3 H TYR 3 -3.955 -0.201 5.856 13 HA TYR 3 HA TYR 3 -1.736 0.652 4.298 14 HB2 TYR 3 HB2 TYR 3 -2.583 1.453 6.658 15 HB3 TYR 3 HB3 TYR 3 -1.491 0.204 7.245 16 HD1 TYR 3 HD1 TYR 3 -1.720 3.467 5.560 17 HD2 TYR 3 HD2 TYR 3 0.910 0.436 7.002 18 HE1 TYR 3 HE1 TYR 3 0.169 5.027 5.404 19 HE2 TYR 3 HE2 TYR 3 2.805 1.992 6.826 20 HH TYR 3 HH TYR 3 2.747 4.968 6.824 21 H ALA 4 H ALA 4 -2.125 -2.050 6.602 22 HA ALA 4 HA ALA 4 0.442 -3.158 6.143 23 HB1 ALA 4 HB1 ALA 4 -0.816 -3.725 8.136 24 HB2 ALA 4 HB2 ALA 4 -0.486 -5.189 7.209 25 HB3 ALA 4 HB3 ALA 4 -2.089 -4.456 7.159 26 H GLN 5 H GLN 5 -2.685 -3.510 4.568 27 HA GLN 5 HA GLN 5 -2.024 -5.765 2.970 28 HB2 GLN 5 HB2 GLN 5 -4.347 -5.105 3.418 29 HB3 GLN 5 HB3 GLN 5 -4.098 -3.601 2.545 30 HG2 GLN 5 HG2 GLN 5 -5.211 -4.961 1.032 31 HG3 GLN 5 HG3 GLN 5 -3.523 -5.062 0.542 32 HE21 GLN 5 HE21 GLN 5 -5.232 -6.960 -0.322 33 HE22 GLN 5 HE22 GLN 5 -4.928 -8.461 0.476 34 H TRP 6 H TRP 6 -1.785 -2.267 2.543 35 HA TRP 6 HA TRP 6 -1.089 -2.204 -0.177 36 HB2 TRP 6 HB2 TRP 6 -1.728 -0.191 1.060 37 HB3 TRP 6 HB3 TRP 6 -0.292 -0.328 2.061 38 HD1 TRP 6 HD1 TRP 6 -1.209 0.278 -1.644 39 HE1 TRP 6 HE1 TRP 6 0.617 1.747 -2.682 40 HE3 TRP 6 HE3 TRP 6 1.983 0.554 2.340 41 HZ2 TRP 6 HZ2 TRP 6 3.078 2.885 -1.932 42 HZ3 TRP 6 HZ3 TRP 6 4.054 1.870 2.095 43 HH2 TRP 6 HH2 TRP 6 4.582 3.021 0.001 44 H LEU 7 H LEU 7 0.921 -2.301 2.742 45 HA LEU 7 HA LEU 7 3.416 -2.355 1.423 46 HB2 LEU 7 HB2 LEU 7 2.637 -3.392 4.151 47 HB3 LEU 7 HB3 LEU 7 4.284 -3.170 3.598 48 HG LEU 7 HG LEU 7 2.336 -0.880 3.714 49 HD11 LEU 7 HD11 LEU 7 2.978 -0.352 5.899 50 HD12 LEU 7 HD12 LEU 7 4.304 -1.516 5.887 51 HD13 LEU 7 HD13 LEU 7 2.634 -2.081 5.942 52 HD21 LEU 7 HD21 LEU 7 5.338 -1.098 3.598 53 HD22 LEU 7 HD22 LEU 7 4.477 0.404 3.938 54 HD23 LEU 7 HD23 LEU 7 4.256 -0.407 2.387 55 H ALA 8 H ALA 8 1.173 -4.888 2.403 56 HA ALA 8 HA ALA 8 2.950 -7.052 1.769 57 HB1 ALA 8 HB1 ALA 8 1.424 -7.684 3.367 58 HB2 ALA 8 HB2 ALA 8 0.686 -8.348 1.909 59 HB3 ALA 8 HB3 ALA 8 0.090 -6.833 2.587 60 H ASP 9 H ASP 9 0.904 -5.011 -0.081 61 HA ASP 9 HA ASP 9 0.548 -6.937 -2.234 62 HB2 ASP 9 HB2 ASP 9 -0.714 -4.447 -1.445 63 HB3 ASP 9 HB3 ASP 9 -0.272 -4.413 -3.147 64 H DAL 10 H DAL 10 3.214 -5.608 -1.323 65 HA DAL 10 HA DAL 10 4.134 -5.004 -4.044 66 HB1 DAL 10 HB1 DAL 10 5.766 -5.777 -1.637 67 HB2 DAL 10 HB2 DAL 10 6.322 -5.667 -3.307 68 HB3 DAL 10 HB3 DAL 10 5.162 -6.912 -2.844 69 H GLY 11 H GLY 11 3.117 -3.288 -1.464 70 HA2 GLY 11 HA2 GLY 11 3.509 -1.182 -0.639 71 HA3 GLY 11 HA3 GLY 11 5.210 -1.438 -1.001 72 H TRP 12 H TRP 12 6.089 -0.581 -2.845 73 HA TRP 12 HA TRP 12 4.378 1.329 -4.245 74 HB2 TRP 12 HB2 TRP 12 7.318 1.140 -3.744 75 HB3 TRP 12 HB3 TRP 12 6.740 2.091 -5.113 76 HD1 TRP 12 HD1 TRP 12 7.501 2.452 -1.560 77 HE1 TRP 12 HE1 TRP 12 6.390 4.548 -0.564 78 HE3 TRP 12 HE3 TRP 12 4.249 3.543 -5.365 79 HZ2 TRP 12 HZ2 TRP 12 4.391 6.387 -1.279 80 HZ3 TRP 12 HZ3 TRP 12 2.786 5.499 -5.133 81 HH2 TRP 12 HH2 TRP 12 2.854 6.897 -3.129 82 H ALA 13 H ALA 13 4.908 -1.746 -4.750 83 HA ALA 13 HA ALA 13 5.745 -1.676 -7.525 84 HB1 ALA 13 HB1 ALA 13 5.962 -3.589 -5.597 85 HB2 ALA 13 HB2 ALA 13 6.123 -3.873 -7.329 86 HB3 ALA 13 HB3 ALA 13 4.580 -4.168 -6.528 87 H SER 14 H SER 14 2.826 -1.906 -5.619 88 HA SER 14 HA SER 14 1.038 -2.724 -7.631 89 HB2 SER 14 HB2 SER 14 -0.613 -1.339 -6.072 90 HB3 SER 14 HB3 SER 14 0.062 -2.877 -5.543 91 HG SER 14 HG SER 14 1.221 -1.874 -4.078 92 H DAL 15 H DAL 15 2.453 0.375 -6.845 93 HA DAL 15 HA DAL 15 1.214 1.508 -9.250 94 HB1 DAL 15 HB1 DAL 15 3.096 2.698 -9.599 95 HB2 DAL 15 HB2 DAL 15 3.803 1.411 -8.625 96 HB3 DAL 15 HB3 DAL 15 3.391 2.955 -7.880 97 H ARG 16 H ARG 16 -0.070 1.320 -6.544 98 HA ARG 16 HA ARG 16 -1.023 4.066 -6.452 99 HB2 ARG 16 HB2 ARG 16 -2.876 3.236 -5.262 100 HB3 ARG 16 HB3 ARG 16 -2.486 1.907 -6.351 101 HG2 ARG 16 HG2 ARG 16 -1.104 0.981 -4.384 102 HG3 ARG 16 HG3 ARG 16 -2.027 2.120 -3.398 103 HD2 ARG 16 HD2 ARG 16 -4.100 1.088 -4.532 104 HD3 ARG 16 HD3 ARG 16 -3.021 -0.229 -4.983 105 HE ARG 16 HE ARG 16 -3.871 0.493 -2.276 106 HH11 ARG 16 HH11 ARG 16 -2.038 -1.650 -4.360 107 HH12 ARG 16 HH12 ARG 16 -1.885 -2.883 -3.156 108 HH21 ARG 16 HH21 ARG 16 -3.659 -1.137 -0.700 109 HH22 ARG 16 HH22 ARG 16 -2.806 -2.595 -1.082 110 HA PRO 17 HA PRO 17 1.254 5.115 -2.794 111 HB2 PRO 17 HB2 PRO 17 -0.564 7.133 -1.968 112 HB3 PRO 17 HB3 PRO 17 0.890 7.332 -2.948 113 HG2 PRO 17 HG2 PRO 17 -1.733 7.712 -3.821 114 HG3 PRO 17 HG3 PRO 17 -0.316 7.502 -4.862 115 HD2 PRO 17 HD2 PRO 17 -2.404 5.522 -4.079 116 HD3 PRO 17 HD3 PRO 17 -1.508 5.685 -5.600 117 HA PRO 18 HA PRO 18 -0.307 3.310 0.897 118 HB2 PRO 18 HB2 PRO 18 0.420 5.172 2.797 119 HB3 PRO 18 HB3 PRO 18 1.493 3.952 2.128 120 HG2 PRO 18 HG2 PRO 18 1.234 6.838 1.452 121 HG3 PRO 18 HG3 PRO 18 2.688 5.826 1.514 122 HD2 PRO 18 HD2 PRO 18 1.510 6.542 -0.809 123 HD3 PRO 18 HD3 PRO 18 2.348 4.993 -0.604 124 HA PRO 19 HA PRO 19 -4.195 5.256 1.805 125 HB2 PRO 19 HB2 PRO 19 -5.065 3.454 3.658 126 HB3 PRO 19 HB3 PRO 19 -5.073 3.171 1.928 127 HG2 PRO 19 HG2 PRO 19 -3.350 2.018 3.971 128 HG3 PRO 19 HG3 PRO 19 -3.748 1.416 2.365 129 HD2 PRO 19 HD2 PRO 19 -1.358 2.735 3.156 130 HD3 PRO 19 HD3 PRO 19 -1.842 2.236 1.527 131 H SER 20 H SER 20 -5.196 6.516 3.372 132 HA SER 20 HA SER 20 -4.161 6.620 6.071 133 HB2 SER 20 HB2 SER 20 -2.684 8.099 4.507 134 HB3 SER 20 HB3 SER 20 -4.056 9.206 4.545 135 HG SER 20 HG SER 20 -3.421 9.807 6.444 Start of MODEL 20 1 H1 ASP 1 HT1 ASP 1 -5.468 -2.163 7.850 2 H2 ASP 1 HT2 ASP 1 -4.828 -3.724 7.528 3 H3 ASP 1 HT3 ASP 1 -5.981 -3.509 8.780 4 HA ASP 1 HA ASP 1 -7.029 -4.484 6.929 5 HB2 ASP 1 HB2 ASP 1 -8.053 -2.572 8.352 6 HB3 ASP 1 HB3 ASP 1 -7.833 -1.580 6.914 7 H ALA 2 H ALA 2 -6.050 -1.189 5.934 8 HA ALA 2 HA ALA 2 -5.768 -2.187 3.179 9 HB1 ALA 2 HB1 ALA 2 -6.098 0.665 4.087 10 HB2 ALA 2 HB2 ALA 2 -7.413 -0.375 3.540 11 HB3 ALA 2 HB3 ALA 2 -6.119 0.069 2.428 12 H TYR 3 H TYR 3 -4.182 -0.232 5.672 13 HA TYR 3 HA TYR 3 -1.905 0.497 4.192 14 HB2 TYR 3 HB2 TYR 3 -2.768 1.268 6.566 15 HB3 TYR 3 HB3 TYR 3 -1.694 -0.005 7.132 16 HD1 TYR 3 HD2 TYR 3 0.713 0.201 6.893 17 HD2 TYR 3 HD1 TYR 3 -1.884 3.297 5.526 18 HE1 TYR 3 HE2 TYR 3 2.623 1.741 6.764 19 HE2 TYR 3 HE1 TYR 3 0.023 4.841 5.414 20 HH TYR 3 HH TYR 3 2.617 4.694 6.848 21 H ALA 4 H ALA 4 -2.489 -2.286 6.323 22 HA ALA 4 HA ALA 4 0.098 -3.424 5.979 23 HB1 ALA 4 HB1 ALA 4 -0.737 -5.314 7.134 24 HB2 ALA 4 HB2 ALA 4 -2.404 -4.938 6.700 25 HB3 ALA 4 HB3 ALA 4 -1.541 -3.916 7.848 26 H GLN 5 H GLN 5 -2.954 -3.673 4.228 27 HA GLN 5 HA GLN 5 -2.219 -5.902 2.616 28 HB2 GLN 5 HB2 GLN 5 -4.566 -5.238 2.981 29 HB3 GLN 5 HB3 GLN 5 -4.272 -3.734 2.119 30 HG2 GLN 5 HG2 GLN 5 -5.346 -5.146 0.590 31 HG3 GLN 5 HG3 GLN 5 -3.647 -5.140 0.129 32 HE21 GLN 5 HE21 GLN 5 -4.452 -7.118 -1.013 33 HE22 GLN 5 HE22 GLN 5 -4.376 -8.615 -0.153 34 H TRP 6 H TRP 6 -1.938 -2.402 2.311 35 HA TRP 6 HA TRP 6 -1.127 -2.262 -0.376 36 HB2 TRP 6 HB2 TRP 6 -1.829 -0.288 0.899 37 HB3 TRP 6 HB3 TRP 6 -0.425 -0.446 1.942 38 HD1 TRP 6 HD1 TRP 6 -1.216 0.232 -1.781 39 HE1 TRP 6 HE1 TRP 6 0.630 1.743 -2.719 40 HE3 TRP 6 HE3 TRP 6 1.825 0.459 2.325 41 HZ2 TRP 6 HZ2 TRP 6 3.047 2.892 -1.855 42 HZ3 TRP 6 HZ3 TRP 6 3.890 1.801 2.183 43 HH2 TRP 6 HH2 TRP 6 4.477 3.003 0.134 44 H LEU 7 H LEU 7 0.757 -2.434 2.627 45 HA LEU 7 HA LEU 7 3.302 -2.457 1.408 46 HB2 LEU 7 HB2 LEU 7 2.388 -3.508 4.086 47 HB3 LEU 7 HB3 LEU 7 4.067 -3.361 3.608 48 HG LEU 7 HG LEU 7 2.208 -0.994 3.668 49 HD11 LEU 7 HD11 LEU 7 4.103 -1.741 5.874 50 HD12 LEU 7 HD12 LEU 7 2.397 -2.188 5.895 51 HD13 LEU 7 HD13 LEU 7 2.862 -0.487 5.866 52 HD21 LEU 7 HD21 LEU 7 4.108 -0.467 2.412 53 HD22 LEU 7 HD22 LEU 7 5.179 -1.376 3.479 54 HD23 LEU 7 HD23 LEU 7 4.475 0.146 4.024 55 H ALA 8 H ALA 8 1.035 -5.018 2.268 56 HA ALA 8 HA ALA 8 2.826 -7.173 1.676 57 HB1 ALA 8 HB1 ALA 8 -0.182 -7.217 1.895 58 HB2 ALA 8 HB2 ALA 8 0.941 -7.408 3.241 59 HB3 ALA 8 HB3 ALA 8 0.898 -8.610 1.952 60 H ASP 9 H ASP 9 0.900 -5.086 -0.257 61 HA ASP 9 HA ASP 9 0.692 -6.963 -2.474 62 HB2 ASP 9 HB2 ASP 9 -0.579 -4.427 -1.734 63 HB3 ASP 9 HB3 ASP 9 -0.143 -4.502 -3.437 64 H DAL 10 H DAL 10 3.295 -5.643 -1.393 65 HA DAL 10 HA DAL 10 4.344 -4.956 -4.045 66 HB1 DAL 10 HB1 DAL 10 6.507 -5.576 -3.197 67 HB2 DAL 10 HB2 DAL 10 5.354 -6.859 -2.828 68 HB3 DAL 10 HB3 DAL 10 5.859 -5.736 -1.565 69 H GLY 11 H GLY 11 3.144 -3.298 -1.515 70 HA2 GLY 11 HA2 GLY 11 3.445 -1.200 -0.633 71 HA3 GLY 11 HA3 GLY 11 5.169 -1.413 -0.904 72 H TRP 12 H TRP 12 6.129 -0.510 -2.684 73 HA TRP 12 HA TRP 12 4.465 1.400 -4.137 74 HB2 TRP 12 HB2 TRP 12 7.379 1.233 -3.497 75 HB3 TRP 12 HB3 TRP 12 6.858 2.202 -4.875 76 HD1 TRP 12 HD1 TRP 12 7.464 2.530 -1.296 77 HE1 TRP 12 HE1 TRP 12 6.271 4.589 -0.318 78 HE3 TRP 12 HE3 TRP 12 4.339 3.601 -5.209 79 HZ2 TRP 12 HZ2 TRP 12 4.261 6.396 -1.088 80 HZ3 TRP 12 HZ3 TRP 12 2.826 5.523 -5.013 81 HH2 TRP 12 HH2 TRP 12 2.787 6.897 -2.991 82 H ALA 13 H ALA 13 5.039 -1.657 -4.680 83 HA ALA 13 HA ALA 13 6.013 -1.516 -7.409 84 HB1 ALA 13 HB1 ALA 13 6.525 -3.663 -7.149 85 HB2 ALA 13 HB2 ALA 13 4.881 -4.067 -6.656 86 HB3 ALA 13 HB3 ALA 13 6.045 -3.495 -5.461 87 H SER 14 H SER 14 3.010 -1.826 -5.652 88 HA SER 14 HA SER 14 1.340 -2.633 -7.772 89 HB2 SER 14 HB2 SER 14 -0.412 -1.320 -6.257 90 HB3 SER 14 HB3 SER 14 0.259 -2.867 -5.749 91 HG SER 14 HG SER 14 1.338 -1.901 -4.198 92 H DAL 15 H DAL 15 2.658 0.467 -6.845 93 HA DAL 15 HA DAL 15 1.503 1.641 -9.272 94 HB1 DAL 15 HB1 DAL 15 3.394 2.818 -9.531 95 HB2 DAL 15 HB2 DAL 15 4.070 1.585 -8.469 96 HB3 DAL 15 HB3 DAL 15 3.563 3.138 -7.806 97 H ARG 16 H ARG 16 0.103 1.359 -6.630 98 HA ARG 16 HA ARG 16 -0.906 4.082 -6.513 99 HB2 ARG 16 HB2 ARG 16 -2.787 3.190 -5.414 100 HB3 ARG 16 HB3 ARG 16 -2.327 1.895 -6.516 101 HG2 ARG 16 HG2 ARG 16 -1.012 0.941 -4.521 102 HG3 ARG 16 HG3 ARG 16 -1.986 2.044 -3.543 103 HD2 ARG 16 HD2 ARG 16 -4.010 1.024 -4.732 104 HD3 ARG 16 HD3 ARG 16 -2.910 -0.247 -5.257 105 HE ARG 16 HE ARG 16 -3.797 0.285 -2.520 106 HH11 ARG 16 HH11 ARG 16 -1.893 -1.680 -4.712 107 HH12 ARG 16 HH12 ARG 16 -1.725 -2.983 -3.587 108 HH21 ARG 16 HH21 ARG 16 -3.569 -1.440 -1.049 109 HH22 ARG 16 HH22 ARG 16 -2.676 -2.850 -1.512 110 HA PRO 17 HA PRO 17 1.211 5.100 -2.755 111 HB2 PRO 17 HB2 PRO 17 -0.665 7.073 -1.961 112 HB3 PRO 17 HB3 PRO 17 0.815 7.312 -2.892 113 HG2 PRO 17 HG2 PRO 17 -1.790 7.657 -3.838 114 HG3 PRO 17 HG3 PRO 17 -0.337 7.498 -4.838 115 HD2 PRO 17 HD2 PRO 17 -2.405 5.460 -4.161 116 HD3 PRO 17 HD3 PRO 17 -1.462 5.669 -5.647 117 HA PRO 18 HA PRO 18 -0.446 3.215 0.849 118 HB2 PRO 18 HB2 PRO 18 0.222 5.032 2.804 119 HB3 PRO 18 HB3 PRO 18 1.328 3.848 2.123 120 HG2 PRO 18 HG2 PRO 18 1.030 6.747 1.513 121 HG3 PRO 18 HG3 PRO 18 2.501 5.763 1.594 122 HD2 PRO 18 HD2 PRO 18 1.376 6.503 -0.746 123 HD3 PRO 18 HD3 PRO 18 2.235 4.964 -0.548 124 HA PRO 19 HA PRO 19 -4.366 5.106 1.728 125 HB2 PRO 19 HB2 PRO 19 -5.234 3.291 3.569 126 HB3 PRO 19 HB3 PRO 19 -5.214 3.008 1.840 127 HG2 PRO 19 HG2 PRO 19 -3.503 1.881 3.905 128 HG3 PRO 19 HG3 PRO 19 -3.873 1.272 2.294 129 HD2 PRO 19 HD2 PRO 19 -1.511 2.625 3.114 130 HD3 PRO 19 HD3 PRO 19 -1.967 2.117 1.480 131 H SER 20 H SER 20 -5.322 6.439 3.229 132 HA SER 20 HA SER 20 -4.074 6.637 5.881 133 HB2 SER 20 HB2 SER 20 -4.232 9.152 5.671 134 HB3 SER 20 HB3 SER 20 -3.017 8.394 4.643 135 HG SER 20 HG SER 20 -4.135 8.918 2.910 Start of MODEL 21 1 H1 ASP 1 HT1 ASP 1 -7.953 -4.847 7.357 2 H2 ASP 1 HT2 ASP 1 -8.782 -4.039 6.090 3 H3 ASP 1 HT3 ASP 1 -7.725 -3.165 7.122 4 HA ASP 1 HA ASP 1 -5.871 -4.424 6.321 5 HB2 ASP 1 HB2 ASP 1 -8.089 -5.839 4.907 6 HB3 ASP 1 HB3 ASP 1 -6.540 -5.704 4.083 7 H ALA 2 H ALA 2 -5.063 -2.492 5.702 8 HA ALA 2 HA ALA 2 -5.680 -1.576 3.008 9 HB1 ALA 2 HB1 ALA 2 -5.998 0.749 3.706 10 HB2 ALA 2 HB2 ALA 2 -5.912 0.251 5.395 11 HB3 ALA 2 HB3 ALA 2 -7.240 -0.307 4.377 12 H TYR 3 H TYR 3 -3.954 -0.277 5.858 13 HA TYR 3 HA TYR 3 -1.721 0.572 4.326 14 HB2 TYR 3 HB2 TYR 3 -2.570 1.340 6.699 15 HB3 TYR 3 HB3 TYR 3 -1.482 0.077 7.265 16 HD1 TYR 3 HD1 TYR 3 -1.696 3.350 5.589 17 HD2 TYR 3 HD2 TYR 3 0.915 0.316 7.061 18 HE1 TYR 3 HE1 TYR 3 0.199 4.906 5.447 19 HE2 TYR 3 HE2 TYR 3 2.813 1.868 6.901 20 HH TYR 3 HH TYR 3 3.100 4.261 5.214 21 H ALA 4 H ALA 4 -2.144 -2.158 6.586 22 HA ALA 4 HA ALA 4 0.419 -3.278 6.129 23 HB1 ALA 4 HB1 ALA 4 -2.036 -4.806 6.981 24 HB2 ALA 4 HB2 ALA 4 -1.120 -3.769 8.075 25 HB3 ALA 4 HB3 ALA 4 -0.347 -5.172 7.338 26 H GLN 5 H GLN 5 -2.702 -3.602 4.527 27 HA GLN 5 HA GLN 5 -2.019 -5.843 2.912 28 HB2 GLN 5 HB2 GLN 5 -4.345 -5.287 3.308 29 HB3 GLN 5 HB3 GLN 5 -4.128 -3.700 2.584 30 HG2 GLN 5 HG2 GLN 5 -5.259 -5.106 1.024 31 HG3 GLN 5 HG3 GLN 5 -3.629 -4.797 0.429 32 HE21 GLN 5 HE21 GLN 5 -2.307 -6.481 0.025 33 HE22 GLN 5 HE22 GLN 5 -2.706 -8.134 0.328 34 H TRP 6 H TRP 6 -1.819 -2.341 2.509 35 HA TRP 6 HA TRP 6 -1.109 -2.240 -0.203 36 HB2 TRP 6 HB2 TRP 6 -1.759 -0.247 1.069 37 HB3 TRP 6 HB3 TRP 6 -0.318 -0.391 2.062 38 HD1 TRP 6 HD1 TRP 6 -1.245 0.242 -1.635 39 HE1 TRP 6 HE1 TRP 6 0.561 1.745 -2.659 40 HE3 TRP 6 HE3 TRP 6 1.943 0.526 2.354 41 HZ2 TRP 6 HZ2 TRP 6 3.007 2.910 -1.898 42 HZ3 TRP 6 HZ3 TRP 6 3.997 1.871 2.121 43 HH2 TRP 6 HH2 TRP 6 4.507 3.049 0.038 44 H LEU 7 H LEU 7 0.898 -2.368 2.718 45 HA LEU 7 HA LEU 7 3.395 -2.383 1.407 46 HB2 LEU 7 HB2 LEU 7 2.612 -3.449 4.121 47 HB3 LEU 7 HB3 LEU 7 4.262 -3.220 3.578 48 HG LEU 7 HG LEU 7 2.302 -0.940 3.706 49 HD11 LEU 7 HD11 LEU 7 4.244 -1.713 5.871 50 HD12 LEU 7 HD12 LEU 7 2.515 -2.055 5.925 51 HD13 LEU 7 HD13 LEU 7 3.082 -0.386 5.887 52 HD21 LEU 7 HD21 LEU 7 4.195 -0.405 2.388 53 HD22 LEU 7 HD22 LEU 7 5.299 -1.157 3.541 54 HD23 LEU 7 HD23 LEU 7 4.464 0.338 3.965 55 H ALA 8 H ALA 8 1.176 -4.952 2.351 56 HA ALA 8 HA ALA 8 2.963 -7.101 1.729 57 HB1 ALA 8 HB1 ALA 8 0.403 -6.827 2.928 58 HB2 ALA 8 HB2 ALA 8 1.458 -8.239 2.892 59 HB3 ALA 8 HB3 ALA 8 0.272 -7.991 1.610 60 H ASP 9 H ASP 9 0.903 -5.067 -0.149 61 HA ASP 9 HA ASP 9 0.667 -6.945 -2.351 62 HB2 ASP 9 HB2 ASP 9 -0.846 -4.767 -1.494 63 HB3 ASP 9 HB3 ASP 9 -0.074 -4.198 -2.970 64 H DAL 10 H DAL 10 3.300 -5.606 -1.355 65 HA DAL 10 HA DAL 10 4.275 -4.954 -4.043 66 HB1 DAL 10 HB1 DAL 10 6.474 -5.533 -3.215 67 HB2 DAL 10 HB2 DAL 10 5.336 -6.835 -2.865 68 HB3 DAL 10 HB3 DAL 10 5.831 -5.727 -1.585 69 H GLY 11 H GLY 11 3.150 -3.273 -1.481 70 HA2 GLY 11 HA2 GLY 11 3.472 -1.162 -0.638 71 HA3 GLY 11 HA3 GLY 11 5.185 -1.370 -0.971 72 H TRP 12 H TRP 12 6.072 -0.500 -2.807 73 HA TRP 12 HA TRP 12 4.347 1.386 -4.221 74 HB2 TRP 12 HB2 TRP 12 7.284 1.242 -3.688 75 HB3 TRP 12 HB3 TRP 12 6.705 2.190 -5.059 76 HD1 TRP 12 HD1 TRP 12 7.431 2.553 -1.502 77 HE1 TRP 12 HE1 TRP 12 6.274 4.625 -0.507 78 HE3 TRP 12 HE3 TRP 12 4.185 3.593 -5.325 79 HZ2 TRP 12 HZ2 TRP 12 4.243 6.427 -1.231 80 HZ3 TRP 12 HZ3 TRP 12 2.683 5.519 -5.100 81 HH2 TRP 12 HH2 TRP 12 2.710 6.914 -3.091 82 H ALA 13 H ALA 13 4.950 -1.681 -4.733 83 HA ALA 13 HA ALA 13 5.812 -1.582 -7.499 84 HB1 ALA 13 HB1 ALA 13 4.773 -4.137 -6.843 85 HB2 ALA 13 HB2 ALA 13 5.734 -3.575 -5.476 86 HB3 ALA 13 HB3 ALA 13 6.453 -3.662 -7.083 87 H SER 14 H SER 14 2.878 -1.845 -5.627 88 HA SER 14 HA SER 14 1.126 -2.698 -7.665 89 HB2 SER 14 HB2 SER 14 -0.576 -1.386 -6.107 90 HB3 SER 14 HB3 SER 14 0.149 -2.902 -5.577 91 HG SER 14 HG SER 14 1.260 -1.865 -4.100 92 H DAL 15 H DAL 15 2.494 0.414 -6.871 93 HA DAL 15 HA DAL 15 1.218 1.550 -9.253 94 HB1 DAL 15 HB1 DAL 15 3.241 2.328 -9.678 95 HB2 DAL 15 HB2 DAL 15 3.835 1.704 -8.140 96 HB3 DAL 15 HB3 DAL 15 3.151 3.326 -8.227 97 H ARG 16 H ARG 16 -0.049 1.295 -6.529 98 HA ARG 16 HA ARG 16 -1.106 4.001 -6.415 99 HB2 ARG 16 HB2 ARG 16 -2.900 3.087 -5.169 100 HB3 ARG 16 HB3 ARG 16 -2.501 1.812 -6.317 101 HG2 ARG 16 HG2 ARG 16 -0.941 1.039 -4.297 102 HG3 ARG 16 HG3 ARG 16 -2.187 1.887 -3.375 103 HD2 ARG 16 HD2 ARG 16 -3.901 0.535 -4.577 104 HD3 ARG 16 HD3 ARG 16 -2.591 -0.375 -5.325 105 HE ARG 16 HE ARG 16 -2.301 -1.520 -3.367 106 HH11 ARG 16 HH11 ARG 16 -4.284 1.295 -2.717 107 HH12 ARG 16 HH12 ARG 16 -4.676 0.796 -1.107 108 HH21 ARG 16 HH21 ARG 16 -2.827 -2.170 -1.246 109 HH22 ARG 16 HH22 ARG 16 -3.848 -1.167 -0.270 110 HA PRO 17 HA PRO 17 1.168 5.100 -2.766 111 HB2 PRO 17 HB2 PRO 17 -0.681 7.082 -1.935 112 HB3 PRO 17 HB3 PRO 17 0.751 7.307 -2.941 113 HG2 PRO 17 HG2 PRO 17 -1.900 7.615 -3.768 114 HG3 PRO 17 HG3 PRO 17 -0.494 7.448 -4.831 115 HD2 PRO 17 HD2 PRO 17 -2.507 5.405 -4.016 116 HD3 PRO 17 HD3 PRO 17 -1.641 5.595 -5.551 117 HA PRO 18 HA PRO 18 -0.355 3.269 0.925 118 HB2 PRO 18 HB2 PRO 18 0.357 5.125 2.832 119 HB3 PRO 18 HB3 PRO 18 1.449 3.935 2.138 120 HG2 PRO 18 HG2 PRO 18 1.119 6.822 1.492 121 HG3 PRO 18 HG3 PRO 18 2.596 5.843 1.538 122 HD2 PRO 18 HD2 PRO 18 1.385 6.548 -0.773 123 HD3 PRO 18 HD3 PRO 18 2.265 5.020 -0.584 124 HA PRO 19 HA PRO 19 -4.273 5.142 1.857 125 HB2 PRO 19 HB2 PRO 19 -5.104 3.320 3.703 126 HB3 PRO 19 HB3 PRO 19 -5.108 3.039 1.974 127 HG2 PRO 19 HG2 PRO 19 -3.353 1.926 4.014 128 HG3 PRO 19 HG3 PRO 19 -3.755 1.305 2.415 129 HD2 PRO 19 HD2 PRO 19 -1.379 2.662 3.172 130 HD3 PRO 19 HD3 PRO 19 -1.878 2.164 1.548 131 H SER 20 H SER 20 -4.916 6.716 3.202 132 HA SER 20 HA SER 20 -4.324 6.659 6.021 133 HB2 SER 20 HB2 SER 20 -3.190 8.943 5.932 134 HB3 SER 20 HB3 SER 20 -2.225 7.575 5.381 135 HG SER 20 HG SER 20 -2.293 8.309 3.381 Start of MODEL 22 1 H1 ASP 1 HT1 ASP 1 -6.228 -0.676 7.701 2 H2 ASP 1 HT2 ASP 1 -5.031 -1.881 7.951 3 H3 ASP 1 HT3 ASP 1 -6.372 -1.767 9.016 4 HA ASP 1 HA ASP 1 -6.789 -3.561 7.636 5 HB2 ASP 1 HB2 ASP 1 -8.266 -1.061 6.783 6 HB3 ASP 1 HB3 ASP 1 -8.777 -2.684 6.331 7 H ALA 2 H ALA 2 -6.488 -0.729 5.469 8 HA ALA 2 HA ALA 2 -5.705 -2.486 3.281 9 HB1 ALA 2 HB1 ALA 2 -6.263 0.475 3.341 10 HB2 ALA 2 HB2 ALA 2 -7.347 -0.797 2.777 11 HB3 ALA 2 HB3 ALA 2 -5.860 -0.451 1.895 12 H TYR 3 H TYR 3 -4.214 -0.415 5.599 13 HA TYR 3 HA TYR 3 -1.925 0.378 4.162 14 HB2 TYR 3 HB2 TYR 3 -2.840 1.102 6.535 15 HB3 TYR 3 HB3 TYR 3 -1.746 -0.156 7.095 16 HD1 TYR 3 HD1 TYR 3 -1.985 3.159 5.518 17 HD2 TYR 3 HD2 TYR 3 0.656 0.109 6.900 18 HE1 TYR 3 HE1 TYR 3 -0.112 4.744 5.447 19 HE2 TYR 3 HE2 TYR 3 2.534 1.691 6.810 20 HH TYR 3 HH TYR 3 2.435 4.673 6.905 21 H ALA 4 H ALA 4 -2.478 -2.427 6.285 22 HA ALA 4 HA ALA 4 0.121 -3.524 5.954 23 HB1 ALA 4 HB1 ALA 4 -1.205 -4.198 7.839 24 HB2 ALA 4 HB2 ALA 4 -0.921 -5.617 6.831 25 HB3 ALA 4 HB3 ALA 4 -2.484 -4.802 6.786 26 H GLN 5 H GLN 5 -2.916 -3.857 4.179 27 HA GLN 5 HA GLN 5 -2.099 -6.028 2.541 28 HB2 GLN 5 HB2 GLN 5 -4.464 -5.451 2.874 29 HB3 GLN 5 HB3 GLN 5 -4.209 -3.911 2.066 30 HG2 GLN 5 HG2 GLN 5 -5.212 -5.297 0.472 31 HG3 GLN 5 HG3 GLN 5 -3.505 -5.239 0.042 32 HE21 GLN 5 HE21 GLN 5 -2.218 -7.072 0.364 33 HE22 GLN 5 HE22 GLN 5 -2.907 -8.639 0.596 34 H TRP 6 H TRP 6 -1.904 -2.517 2.268 35 HA TRP 6 HA TRP 6 -1.073 -2.329 -0.408 36 HB2 TRP 6 HB2 TRP 6 -1.807 -0.380 0.887 37 HB3 TRP 6 HB3 TRP 6 -0.408 -0.534 1.938 38 HD1 TRP 6 HD1 TRP 6 -1.180 0.178 -1.781 39 HE1 TRP 6 HE1 TRP 6 0.648 1.727 -2.688 40 HE3 TRP 6 HE3 TRP 6 1.827 0.399 2.348 41 HZ2 TRP 6 HZ2 TRP 6 3.043 2.899 -1.795 42 HZ3 TRP 6 HZ3 TRP 6 3.874 1.771 2.236 43 HH2 TRP 6 HH2 TRP 6 4.459 3.006 0.206 44 H LEU 7 H LEU 7 0.791 -2.514 2.605 45 HA LEU 7 HA LEU 7 3.347 -2.490 1.405 46 HB2 LEU 7 HB2 LEU 7 2.426 -3.588 4.063 47 HB3 LEU 7 HB3 LEU 7 4.106 -3.401 3.603 48 HG LEU 7 HG LEU 7 2.201 -1.071 3.675 49 HD11 LEU 7 HD11 LEU 7 2.873 -0.571 5.889 50 HD12 LEU 7 HD12 LEU 7 4.062 -1.875 5.897 51 HD13 LEU 7 HD13 LEU 7 2.338 -2.252 5.885 52 HD21 LEU 7 HD21 LEU 7 5.176 -1.405 3.498 53 HD22 LEU 7 HD22 LEU 7 4.458 0.091 4.097 54 HD23 LEU 7 HD23 LEU 7 4.099 -0.466 2.463 55 H ALA 8 H ALA 8 1.100 -5.083 2.214 56 HA ALA 8 HA ALA 8 2.921 -7.211 1.606 57 HB1 ALA 8 HB1 ALA 8 -0.053 -7.131 2.048 58 HB2 ALA 8 HB2 ALA 8 1.198 -7.705 3.150 59 HB3 ALA 8 HB3 ALA 8 0.827 -8.615 1.686 60 H ASP 9 H ASP 9 0.968 -5.127 -0.302 61 HA ASP 9 HA ASP 9 0.779 -6.985 -2.537 62 HB2 ASP 9 HB2 ASP 9 -0.548 -4.506 -1.755 63 HB3 ASP 9 HB3 ASP 9 -0.065 -4.490 -3.447 64 H DAL 10 H DAL 10 3.366 -5.647 -1.439 65 HA DAL 10 HA DAL 10 4.415 -4.929 -4.083 66 HB1 DAL 10 HB1 DAL 10 5.949 -5.682 -1.607 67 HB2 DAL 10 HB2 DAL 10 6.574 -5.545 -3.251 68 HB3 DAL 10 HB3 DAL 10 5.434 -6.828 -2.845 69 H GLY 11 H GLY 11 3.184 -3.304 -1.545 70 HA2 GLY 11 HA2 GLY 11 3.456 -1.210 -0.645 71 HA3 GLY 11 HA3 GLY 11 5.183 -1.395 -0.921 72 H TRP 12 H TRP 12 6.124 -0.468 -2.700 73 HA TRP 12 HA TRP 12 4.433 1.438 -4.125 74 HB2 TRP 12 HB2 TRP 12 7.356 1.281 -3.519 75 HB3 TRP 12 HB3 TRP 12 6.811 2.263 -4.879 76 HD1 TRP 12 HD1 TRP 12 7.439 2.533 -1.294 77 HE1 TRP 12 HE1 TRP 12 6.252 4.578 -0.277 78 HE3 TRP 12 HE3 TRP 12 4.303 3.674 -5.179 79 HZ2 TRP 12 HZ2 TRP 12 4.242 6.400 -1.012 80 HZ3 TRP 12 HZ3 TRP 12 2.795 5.595 -4.946 81 HH2 TRP 12 HH2 TRP 12 2.763 6.935 -2.901 82 H ALA 13 H ALA 13 5.118 -1.628 -4.690 83 HA ALA 13 HA ALA 13 6.038 -1.448 -7.427 84 HB1 ALA 13 HB1 ALA 13 6.693 -3.525 -7.028 85 HB2 ALA 13 HB2 ALA 13 5.008 -4.027 -6.893 86 HB3 ALA 13 HB3 ALA 13 5.889 -3.500 -5.459 87 H SER 14 H SER 14 3.038 -1.805 -5.668 88 HA SER 14 HA SER 14 1.372 -2.605 -7.795 89 HB2 SER 14 HB2 SER 14 -0.388 -1.312 -6.267 90 HB3 SER 14 HB3 SER 14 0.289 -2.861 -5.775 91 HG SER 14 HG SER 14 1.367 -1.907 -4.216 92 H DAL 15 H DAL 15 2.664 0.499 -6.842 93 HA DAL 15 HA DAL 15 1.495 1.688 -9.256 94 HB1 DAL 15 HB1 DAL 15 4.057 1.637 -8.517 95 HB2 DAL 15 HB2 DAL 15 3.567 3.143 -7.741 96 HB3 DAL 15 HB3 DAL 15 3.356 2.937 -9.480 97 H ARG 16 H ARG 16 0.096 1.364 -6.624 98 HA ARG 16 HA ARG 16 -0.935 4.075 -6.473 99 HB2 ARG 16 HB2 ARG 16 -2.807 3.153 -5.385 100 HB3 ARG 16 HB3 ARG 16 -2.334 1.874 -6.500 101 HG2 ARG 16 HG2 ARG 16 -1.010 0.912 -4.516 102 HG3 ARG 16 HG3 ARG 16 -1.993 1.996 -3.525 103 HD2 ARG 16 HD2 ARG 16 -4.013 0.977 -4.694 104 HD3 ARG 16 HD3 ARG 16 -2.913 -0.264 -5.287 105 HE ARG 16 HE ARG 16 -3.749 0.159 -2.515 106 HH11 ARG 16 HH11 ARG 16 -1.886 -1.710 -4.822 107 HH12 ARG 16 HH12 ARG 16 -1.681 -3.053 -3.750 108 HH21 ARG 16 HH21 ARG 16 -3.471 -1.616 -1.112 109 HH22 ARG 16 HH22 ARG 16 -2.581 -3.002 -1.648 110 HA PRO 17 HA PRO 17 1.184 5.068 -2.708 111 HB2 PRO 17 HB2 PRO 17 -0.705 7.025 -1.897 112 HB3 PRO 17 HB3 PRO 17 0.778 7.279 -2.819 113 HG2 PRO 17 HG2 PRO 17 -1.819 7.629 -3.776 114 HG3 PRO 17 HG3 PRO 17 -0.363 7.474 -4.771 115 HD2 PRO 17 HD2 PRO 17 -2.434 5.431 -4.110 116 HD3 PRO 17 HD3 PRO 17 -1.491 5.653 -5.596 117 HA PRO 18 HA PRO 18 -0.465 3.148 0.880 118 HB2 PRO 18 HB2 PRO 18 0.167 4.965 2.850 119 HB3 PRO 18 HB3 PRO 18 1.289 3.793 2.174 120 HG2 PRO 18 HG2 PRO 18 0.974 6.693 1.577 121 HG3 PRO 18 HG3 PRO 18 2.451 5.716 1.657 122 HD2 PRO 18 HD2 PRO 18 1.324 6.470 -0.681 123 HD3 PRO 18 HD3 PRO 18 2.201 4.940 -0.494 124 HA PRO 19 HA PRO 19 -4.412 4.996 1.740 125 HB2 PRO 19 HB2 PRO 19 -5.299 3.126 3.508 126 HB3 PRO 19 HB3 PRO 19 -5.234 2.882 1.774 127 HG2 PRO 19 HG2 PRO 19 -3.553 1.735 3.858 128 HG3 PRO 19 HG3 PRO 19 -3.886 1.148 2.231 129 HD2 PRO 19 HD2 PRO 19 -1.555 2.514 3.116 130 HD3 PRO 19 HD3 PRO 19 -1.976 2.031 1.466 131 H SER 20 H SER 20 -5.508 6.154 3.338 132 HA SER 20 HA SER 20 -4.172 6.400 5.947 133 HB2 SER 20 HB2 SER 20 -4.639 8.882 5.834 134 HB3 SER 20 HB3 SER 20 -3.398 8.307 4.722 135 HG SER 20 HG SER 20 -4.818 9.679 3.638 Start of MODEL 23 1 H1 ASP 1 HT1 ASP 1 -8.923 -2.614 6.931 2 H2 ASP 1 HT2 ASP 1 -8.633 -1.954 8.487 3 H3 ASP 1 HT3 ASP 1 -7.669 -3.251 7.910 4 HA ASP 1 HA ASP 1 -7.801 -0.540 6.765 5 HB2 ASP 1 HB2 ASP 1 -5.736 -0.108 7.831 6 HB3 ASP 1 HB3 ASP 1 -6.718 -0.885 9.068 7 H ALA 2 H ALA 2 -6.278 -0.157 5.084 8 HA ALA 2 HA ALA 2 -5.530 -2.600 3.617 9 HB1 ALA 2 HB1 ALA 2 -5.484 -1.038 1.619 10 HB2 ALA 2 HB2 ALA 2 -6.261 0.153 2.662 11 HB3 ALA 2 HB3 ALA 2 -7.066 -1.378 2.320 12 H TYR 3 H TYR 3 -4.054 -0.632 5.671 13 HA TYR 3 HA TYR 3 -1.805 0.311 4.211 14 HB2 TYR 3 HB2 TYR 3 -2.729 0.991 6.587 15 HB3 TYR 3 HB3 TYR 3 -1.615 -0.256 7.137 16 HD1 TYR 3 HD1 TYR 3 -1.890 3.050 5.524 17 HD2 TYR 3 HD2 TYR 3 0.772 0.062 6.998 18 HE1 TYR 3 HE1 TYR 3 -0.037 4.659 5.450 19 HE2 TYR 3 HE2 TYR 3 2.630 1.667 6.906 20 HH TYR 3 HH TYR 3 2.854 4.133 5.248 21 H ALA 4 H ALA 4 -2.187 -2.470 6.429 22 HA ALA 4 HA ALA 4 0.402 -3.516 5.992 23 HB1 ALA 4 HB1 ALA 4 -1.215 -4.105 7.868 24 HB2 ALA 4 HB2 ALA 4 -0.321 -5.444 7.148 25 HB3 ALA 4 HB3 ALA 4 -2.007 -5.173 6.710 26 H GLN 5 H GLN 5 -2.678 -3.952 4.331 27 HA GLN 5 HA GLN 5 -1.882 -6.096 2.658 28 HB2 GLN 5 HB2 GLN 5 -4.235 -5.587 3.044 29 HB3 GLN 5 HB3 GLN 5 -4.040 -4.004 2.306 30 HG2 GLN 5 HG2 GLN 5 -5.096 -5.400 0.716 31 HG3 GLN 5 HG3 GLN 5 -3.434 -5.157 0.182 32 HE21 GLN 5 HE21 GLN 5 -5.754 -7.427 1.405 33 HE22 GLN 5 HE22 GLN 5 -4.809 -8.849 1.140 34 H TRP 6 H TRP 6 -1.754 -2.578 2.364 35 HA TRP 6 HA TRP 6 -1.004 -2.397 -0.339 36 HB2 TRP 6 HB2 TRP 6 -1.739 -0.450 0.955 37 HB3 TRP 6 HB3 TRP 6 -0.312 -0.568 1.972 38 HD1 TRP 6 HD1 TRP 6 -1.199 0.108 -1.727 39 HE1 TRP 6 HE1 TRP 6 0.583 1.674 -2.696 40 HE3 TRP 6 HE3 TRP 6 1.923 0.395 2.312 41 HZ2 TRP 6 HZ2 TRP 6 2.988 2.885 -1.877 42 HZ3 TRP 6 HZ3 TRP 6 3.946 1.794 2.135 43 HH2 TRP 6 HH2 TRP 6 4.457 3.024 0.083 44 H LEU 7 H LEU 7 0.943 -2.523 2.619 45 HA LEU 7 HA LEU 7 3.466 -2.449 1.359 46 HB2 LEU 7 HB2 LEU 7 2.658 -3.587 4.036 47 HB3 LEU 7 HB3 LEU 7 4.309 -3.295 3.532 48 HG LEU 7 HG LEU 7 2.272 -1.084 3.669 49 HD11 LEU 7 HD11 LEU 7 2.770 -2.441 5.865 50 HD12 LEU 7 HD12 LEU 7 2.685 -0.680 5.875 51 HD13 LEU 7 HD13 LEU 7 4.253 -1.486 5.848 52 HD21 LEU 7 HD21 LEU 7 4.176 -0.485 2.378 53 HD22 LEU 7 HD22 LEU 7 5.280 -1.179 3.566 54 HD23 LEU 7 HD23 LEU 7 4.364 0.277 3.958 55 H ALA 8 H ALA 8 1.290 -5.085 2.214 56 HA ALA 8 HA ALA 8 3.148 -7.175 1.574 57 HB1 ALA 8 HB1 ALA 8 0.170 -7.210 2.033 58 HB2 ALA 8 HB2 ALA 8 1.437 -7.634 3.184 59 HB3 ALA 8 HB3 ALA 8 1.153 -8.651 1.772 60 H ASP 9 H ASP 9 1.085 -5.150 -0.281 61 HA ASP 9 HA ASP 9 0.859 -7.016 -2.502 62 HB2 ASP 9 HB2 ASP 9 -0.487 -4.573 -1.681 63 HB3 ASP 9 HB3 ASP 9 -0.017 -4.505 -3.375 64 H DAL 10 H DAL 10 3.456 -5.606 -1.480 65 HA DAL 10 HA DAL 10 4.415 -4.897 -4.163 66 HB1 DAL 10 HB1 DAL 10 6.012 -5.679 -1.734 67 HB2 DAL 10 HB2 DAL 10 6.618 -5.474 -3.377 68 HB3 DAL 10 HB3 DAL 10 5.504 -6.790 -3.005 69 H GLY 11 H GLY 11 3.257 -3.294 -1.578 70 HA2 GLY 11 HA2 GLY 11 3.533 -1.197 -0.688 71 HA3 GLY 11 HA3 GLY 11 5.254 -1.371 -1.002 72 H TRP 12 H TRP 12 6.150 -0.443 -2.806 73 HA TRP 12 HA TRP 12 4.405 1.443 -4.199 74 HB2 TRP 12 HB2 TRP 12 7.334 1.354 -3.614 75 HB3 TRP 12 HB3 TRP 12 6.762 2.317 -4.977 76 HD1 TRP 12 HD1 TRP 12 7.417 2.632 -1.404 77 HE1 TRP 12 HE1 TRP 12 6.192 4.655 -0.390 78 HE3 TRP 12 HE3 TRP 12 4.206 3.658 -5.259 79 HZ2 TRP 12 HZ2 TRP 12 4.124 6.419 -1.115 80 HZ3 TRP 12 HZ3 TRP 12 2.650 5.541 -5.024 81 HH2 TRP 12 HH2 TRP 12 2.610 6.899 -2.990 82 H ALA 13 H ALA 13 5.057 -1.592 -4.780 83 HA ALA 13 HA ALA 13 5.971 -1.403 -7.528 84 HB1 ALA 13 HB1 ALA 13 4.944 -3.995 -6.840 85 HB2 ALA 13 HB2 ALA 13 6.032 -3.414 -5.580 86 HB3 ALA 13 HB3 ALA 13 6.590 -3.514 -7.249 87 H SER 14 H SER 14 3.014 -1.784 -5.713 88 HA SER 14 HA SER 14 1.319 -2.627 -7.805 89 HB2 SER 14 HB2 SER 14 -0.441 -1.399 -6.238 90 HB3 SER 14 HB3 SER 14 0.307 -2.918 -5.748 91 HG SER 14 HG SER 14 1.375 -1.909 -4.218 92 H DAL 15 H DAL 15 2.602 0.492 -6.910 93 HA DAL 15 HA DAL 15 1.324 1.662 -9.274 94 HB1 DAL 15 HB1 DAL 15 3.314 3.304 -7.934 95 HB2 DAL 15 HB2 DAL 15 3.213 2.783 -9.615 96 HB3 DAL 15 HB3 DAL 15 3.926 1.719 -8.404 97 H ARG 16 H ARG 16 0.027 1.303 -6.577 98 HA ARG 16 HA ARG 16 -1.109 3.971 -6.414 99 HB2 ARG 16 HB2 ARG 16 -2.879 2.976 -5.186 100 HB3 ARG 16 HB3 ARG 16 -2.444 1.749 -6.373 101 HG2 ARG 16 HG2 ARG 16 -0.858 0.982 -4.353 102 HG3 ARG 16 HG3 ARG 16 -2.167 1.730 -3.433 103 HD2 ARG 16 HD2 ARG 16 -3.782 0.333 -4.706 104 HD3 ARG 16 HD3 ARG 16 -2.417 -0.469 -5.479 105 HE ARG 16 HE ARG 16 -2.057 -1.668 -3.561 106 HH11 ARG 16 HH11 ARG 16 -4.287 0.939 -2.849 107 HH12 ARG 16 HH12 ARG 16 -4.683 0.332 -1.277 108 HH21 ARG 16 HH21 ARG 16 -2.591 -2.462 -1.493 109 HH22 ARG 16 HH22 ARG 16 -3.719 -1.595 -0.506 110 HA PRO 17 HA PRO 17 1.092 5.077 -2.722 111 HB2 PRO 17 HB2 PRO 17 -0.829 6.988 -1.884 112 HB3 PRO 17 HB3 PRO 17 0.614 7.274 -2.859 113 HG2 PRO 17 HG2 PRO 17 -2.026 7.525 -3.732 114 HG3 PRO 17 HG3 PRO 17 -0.599 7.406 -4.773 115 HD2 PRO 17 HD2 PRO 17 -2.573 5.301 -4.016 116 HD3 PRO 17 HD3 PRO 17 -1.692 5.537 -5.536 117 HA PRO 18 HA PRO 18 -0.425 3.122 0.909 118 HB2 PRO 18 HB2 PRO 18 0.230 4.964 2.856 119 HB3 PRO 18 HB3 PRO 18 1.345 3.794 2.165 120 HG2 PRO 18 HG2 PRO 18 1.006 6.686 1.562 121 HG3 PRO 18 HG3 PRO 18 2.485 5.712 1.595 122 HD2 PRO 18 HD2 PRO 18 1.274 6.463 -0.705 123 HD3 PRO 18 HD3 PRO 18 2.175 4.944 -0.548 124 HA PRO 19 HA PRO 19 -4.386 4.919 1.830 125 HB2 PRO 19 HB2 PRO 19 -5.233 3.008 3.575 126 HB3 PRO 19 HB3 PRO 19 -5.197 2.802 1.835 127 HG2 PRO 19 HG2 PRO 19 -3.472 1.622 3.864 128 HG3 PRO 19 HG3 PRO 19 -3.833 1.066 2.232 129 HD2 PRO 19 HD2 PRO 19 -1.490 2.419 3.098 130 HD3 PRO 19 HD3 PRO 19 -1.946 1.979 1.444 131 H SER 20 H SER 20 -5.468 6.040 3.466 132 HA SER 20 HA SER 20 -4.126 6.217 6.074 133 HB2 SER 20 HB2 SER 20 -4.244 8.281 4.063 134 HB3 SER 20 HB3 SER 20 -5.099 8.802 5.514 135 HG SER 20 HG SER 20 -3.271 8.675 6.660 Start of MODEL 24 1 H1 ASP 1 HT1 ASP 1 -8.560 -3.241 8.301 2 H2 ASP 1 HT2 ASP 1 -8.022 -4.355 7.111 3 H3 ASP 1 HT3 ASP 1 -8.876 -2.941 6.644 4 HA ASP 1 HA ASP 1 -7.106 -1.576 7.457 5 HB2 ASP 1 HB2 ASP 1 -6.420 -3.297 9.184 6 HB3 ASP 1 HB3 ASP 1 -5.614 -4.172 7.885 7 H ALA 2 H ALA 2 -6.139 -0.713 5.729 8 HA ALA 2 HA ALA 2 -5.598 -2.457 3.423 9 HB1 ALA 2 HB1 ALA 2 -6.313 0.450 3.606 10 HB2 ALA 2 HB2 ALA 2 -7.193 -0.853 2.808 11 HB3 ALA 2 HB3 ALA 2 -5.670 -0.275 2.133 12 H TYR 3 H TYR 3 -4.058 -0.422 5.742 13 HA TYR 3 HA TYR 3 -1.803 0.390 4.255 14 HB2 TYR 3 HB2 TYR 3 -2.665 1.097 6.653 15 HB3 TYR 3 HB3 TYR 3 -1.555 -0.163 7.179 16 HD1 TYR 3 HD1 TYR 3 -1.829 3.132 5.545 17 HD2 TYR 3 HD2 TYR 3 0.830 0.135 7.007 18 HE1 TYR 3 HE1 TYR 3 0.036 4.727 5.437 19 HE2 TYR 3 HE2 TYR 3 2.699 1.726 6.879 20 HH TYR 3 HH TYR 3 2.598 4.690 6.910 21 H ALA 4 H ALA 4 -2.286 -2.418 6.391 22 HA ALA 4 HA ALA 4 0.302 -3.509 5.985 23 HB1 ALA 4 HB1 ALA 4 -1.289 -4.069 7.865 24 HB2 ALA 4 HB2 ALA 4 -0.494 -5.446 7.103 25 HB3 ALA 4 HB3 ALA 4 -2.172 -5.070 6.711 26 H GLN 5 H GLN 5 -2.770 -3.824 4.279 27 HA GLN 5 HA GLN 5 -2.003 -6.004 2.624 28 HB2 GLN 5 HB2 GLN 5 -4.356 -5.419 3.012 29 HB3 GLN 5 HB3 GLN 5 -4.113 -3.876 2.207 30 HG2 GLN 5 HG2 GLN 5 -5.193 -5.323 0.675 31 HG3 GLN 5 HG3 GLN 5 -3.526 -5.124 0.141 32 HE21 GLN 5 HE21 GLN 5 -2.442 -6.907 -0.348 33 HE22 GLN 5 HE22 GLN 5 -2.860 -8.509 0.145 34 H TRP 6 H TRP 6 -1.813 -2.492 2.347 35 HA TRP 6 HA TRP 6 -1.036 -2.310 -0.348 36 HB2 TRP 6 HB2 TRP 6 -1.756 -0.359 0.956 37 HB3 TRP 6 HB3 TRP 6 -0.334 -0.500 1.977 38 HD1 TRP 6 HD1 TRP 6 -1.193 0.184 -1.726 39 HE1 TRP 6 HE1 TRP 6 0.611 1.729 -2.689 40 HE3 TRP 6 HE3 TRP 6 1.903 0.456 2.334 41 HZ2 TRP 6 HZ2 TRP 6 3.020 2.920 -1.858 42 HZ3 TRP 6 HZ3 TRP 6 3.941 1.835 2.164 43 HH2 TRP 6 HH2 TRP 6 4.477 3.053 0.111 44 H LEU 7 H LEU 7 0.886 -2.473 2.630 45 HA LEU 7 HA LEU 7 3.417 -2.438 1.378 46 HB2 LEU 7 HB2 LEU 7 2.570 -3.537 4.058 47 HB3 LEU 7 HB3 LEU 7 4.233 -3.313 3.560 48 HG LEU 7 HG LEU 7 2.278 -1.027 3.674 49 HD11 LEU 7 HD11 LEU 7 4.226 -1.711 5.852 50 HD12 LEU 7 HD12 LEU 7 2.546 -2.248 5.883 51 HD13 LEU 7 HD13 LEU 7 2.921 -0.524 5.871 52 HD21 LEU 7 HD21 LEU 7 4.473 0.221 4.006 53 HD22 LEU 7 HD22 LEU 7 4.158 -0.430 2.398 54 HD23 LEU 7 HD23 LEU 7 5.267 -1.266 3.487 55 H ALA 8 H ALA 8 1.194 -5.034 2.226 56 HA ALA 8 HA ALA 8 3.019 -7.158 1.614 57 HB1 ALA 8 HB1 ALA 8 0.910 -8.562 1.701 58 HB2 ALA 8 HB2 ALA 8 0.055 -7.074 2.108 59 HB3 ALA 8 HB3 ALA 8 1.328 -7.678 3.169 60 H ASP 9 H ASP 9 1.004 -5.107 -0.280 61 HA ASP 9 HA ASP 9 0.814 -6.972 -2.504 62 HB2 ASP 9 HB2 ASP 9 -0.700 -4.750 -1.652 63 HB3 ASP 9 HB3 ASP 9 0.023 -4.283 -3.187 64 H DAL 10 H DAL 10 3.406 -5.610 -1.444 65 HA DAL 10 HA DAL 10 4.420 -4.903 -4.104 66 HB1 DAL 10 HB1 DAL 10 6.599 -5.490 -3.278 67 HB2 DAL 10 HB2 DAL 10 5.472 -6.791 -2.895 68 HB3 DAL 10 HB3 DAL 10 5.972 -5.658 -1.639 69 H GLY 11 H GLY 11 3.224 -3.275 -1.542 70 HA2 GLY 11 HA2 GLY 11 3.503 -1.173 -0.661 71 HA3 GLY 11 HA3 GLY 11 5.225 -1.354 -0.964 72 H TRP 12 H TRP 12 6.135 -0.445 -2.770 73 HA TRP 12 HA TRP 12 4.409 1.441 -4.185 74 HB2 TRP 12 HB2 TRP 12 7.338 1.330 -3.596 75 HB3 TRP 12 HB3 TRP 12 6.774 2.289 -4.966 76 HD1 TRP 12 HD1 TRP 12 7.429 2.622 -1.394 77 HE1 TRP 12 HE1 TRP 12 6.218 4.661 -0.396 78 HE3 TRP 12 HE3 TRP 12 4.228 3.646 -5.260 79 HZ2 TRP 12 HZ2 TRP 12 4.165 6.435 -1.135 80 HZ3 TRP 12 HZ3 TRP 12 2.686 5.542 -5.039 81 HH2 TRP 12 HH2 TRP 12 2.655 6.914 -3.014 82 H ALA 13 H ALA 13 5.037 -1.605 -4.738 83 HA ALA 13 HA ALA 13 5.962 -1.451 -7.484 84 HB1 ALA 13 HB1 ALA 13 6.014 -3.438 -5.524 85 HB2 ALA 13 HB2 ALA 13 6.534 -3.577 -7.203 86 HB3 ALA 13 HB3 ALA 13 4.888 -4.020 -6.750 87 H SER 14 H SER 14 2.996 -1.799 -5.674 88 HA SER 14 HA SER 14 1.298 -2.637 -7.761 89 HB2 SER 14 HB2 SER 14 -0.449 -1.364 -6.212 90 HB3 SER 14 HB3 SER 14 0.272 -2.890 -5.706 91 HG SER 14 HG SER 14 1.350 -1.885 -4.182 92 H DAL 15 H DAL 15 2.597 0.486 -6.883 93 HA DAL 15 HA DAL 15 1.347 1.637 -9.272 94 HB1 DAL 15 HB1 DAL 15 3.313 2.573 -9.648 95 HB2 DAL 15 HB2 DAL 15 3.949 1.752 -8.223 96 HB3 DAL 15 HB3 DAL 15 3.276 3.376 -8.079 97 H ARG 16 H ARG 16 0.029 1.316 -6.585 98 HA ARG 16 HA ARG 16 -1.072 4.002 -6.442 99 HB2 ARG 16 HB2 ARG 16 -2.875 3.042 -5.252 100 HB3 ARG 16 HB3 ARG 16 -2.427 1.782 -6.399 101 HG2 ARG 16 HG2 ARG 16 -0.925 0.960 -4.398 102 HG3 ARG 16 HG3 ARG 16 -2.104 1.863 -3.443 103 HD2 ARG 16 HD2 ARG 16 -3.909 0.585 -4.596 104 HD3 ARG 16 HD3 ARG 16 -2.660 -0.385 -5.372 105 HE ARG 16 HE ARG 16 -2.376 -1.536 -3.418 106 HH11 ARG 16 HH11 ARG 16 -4.197 1.376 -2.726 107 HH12 ARG 16 HH12 ARG 16 -4.559 0.909 -1.100 108 HH21 ARG 16 HH21 ARG 16 -2.860 -2.145 -1.276 109 HH22 ARG 16 HH22 ARG 16 -3.800 -1.089 -0.275 110 HA PRO 17 HA PRO 17 1.123 5.087 -2.742 111 HB2 PRO 17 HB2 PRO 17 -0.777 7.024 -1.915 112 HB3 PRO 17 HB3 PRO 17 0.670 7.287 -2.892 113 HG2 PRO 17 HG2 PRO 17 -1.968 7.564 -3.766 114 HG3 PRO 17 HG3 PRO 17 -0.542 7.426 -4.805 115 HD2 PRO 17 HD2 PRO 17 -2.537 5.345 -4.040 116 HD3 PRO 17 HD3 PRO 17 -1.655 5.565 -5.562 117 HA PRO 18 HA PRO 18 -0.401 3.175 0.907 118 HB2 PRO 18 HB2 PRO 18 0.244 5.038 2.837 119 HB3 PRO 18 HB3 PRO 18 1.365 3.864 2.160 120 HG2 PRO 18 HG2 PRO 18 1.014 6.749 1.521 121 HG3 PRO 18 HG3 PRO 18 2.499 5.783 1.578 122 HD2 PRO 18 HD2 PRO 18 1.308 6.494 -0.742 123 HD3 PRO 18 HD3 PRO 18 2.200 4.973 -0.554 124 HA PRO 19 HA PRO 19 -4.366 4.967 1.812 125 HB2 PRO 19 HB2 PRO 19 -5.208 3.080 3.582 126 HB3 PRO 19 HB3 PRO 19 -5.162 2.843 1.847 127 HG2 PRO 19 HG2 PRO 19 -3.435 1.714 3.904 128 HG3 PRO 19 HG3 PRO 19 -3.793 1.119 2.285 129 HD2 PRO 19 HD2 PRO 19 -1.458 2.500 3.118 130 HD3 PRO 19 HD3 PRO 19 -1.914 2.030 1.473 131 H SER 20 H SER 20 -5.174 6.400 3.251 132 HA SER 20 HA SER 20 -4.565 6.297 6.053 133 HB2 SER 20 HB2 SER 20 -3.485 8.576 6.101 134 HB3 SER 20 HB3 SER 20 -2.490 7.306 5.392 135 HG SER 20 HG SER 20 -3.364 9.593 4.279 Start of MODEL 25 1 H1 ASP 1 HT1 ASP 1 -7.519 -5.333 6.549 2 H2 ASP 1 HT2 ASP 1 -6.847 -4.976 5.011 3 H3 ASP 1 HT3 ASP 1 -7.958 -3.889 5.738 4 HA ASP 1 HA ASP 1 -6.339 -3.693 7.601 5 HB2 ASP 1 HB2 ASP 1 -4.974 -5.535 5.785 6 HB3 ASP 1 HB3 ASP 1 -3.972 -4.160 6.239 7 H ALA 2 H ALA 2 -5.980 -3.340 4.082 8 HA ALA 2 HA ALA 2 -5.821 -1.493 2.765 9 HB1 ALA 2 HB1 ALA 2 -6.922 0.304 3.465 10 HB2 ALA 2 HB2 ALA 2 -5.744 0.616 4.738 11 HB3 ALA 2 HB3 ALA 2 -7.083 -0.492 5.029 12 H TYR 3 H TYR 3 -4.166 -0.325 5.715 13 HA TYR 3 HA TYR 3 -1.905 0.566 4.241 14 HB2 TYR 3 HB2 TYR 3 -2.824 1.319 6.591 15 HB3 TYR 3 HB3 TYR 3 -1.737 0.067 7.183 16 HD1 TYR 3 HD1 TYR 3 -1.939 3.339 5.499 17 HD2 TYR 3 HD2 TYR 3 0.659 0.334 7.049 18 HE1 TYR 3 HE1 TYR 3 -0.058 4.915 5.409 19 HE2 TYR 3 HE2 TYR 3 2.546 1.905 6.941 20 HH TYR 3 HH TYR 3 2.475 4.868 6.935 21 H ALA 4 H ALA 4 -2.329 -2.163 6.511 22 HA ALA 4 HA ALA 4 0.255 -3.246 6.080 23 HB1 ALA 4 HB1 ALA 4 -0.755 -5.341 7.054 24 HB2 ALA 4 HB2 ALA 4 -2.289 -4.475 7.130 25 HB3 ALA 4 HB3 ALA 4 -0.904 -3.896 8.055 26 H GLN 5 H GLN 5 -2.836 -3.602 4.443 27 HA GLN 5 HA GLN 5 -2.125 -5.847 2.847 28 HB2 GLN 5 HB2 GLN 5 -4.459 -5.292 3.205 29 HB3 GLN 5 HB3 GLN 5 -4.232 -3.708 2.479 30 HG2 GLN 5 HG2 GLN 5 -5.326 -5.078 0.887 31 HG3 GLN 5 HG3 GLN 5 -3.667 -4.849 0.341 32 HE21 GLN 5 HE21 GLN 5 -2.334 -6.593 0.142 33 HE22 GLN 5 HE22 GLN 5 -2.842 -8.222 0.406 34 H TRP 6 H TRP 6 -1.912 -2.345 2.448 35 HA TRP 6 HA TRP 6 -1.158 -2.253 -0.256 36 HB2 TRP 6 HB2 TRP 6 -1.842 -0.254 0.981 37 HB3 TRP 6 HB3 TRP 6 -0.430 -0.387 2.015 38 HD1 TRP 6 HD1 TRP 6 -1.260 0.235 -1.706 39 HE1 TRP 6 HE1 TRP 6 0.572 1.734 -2.688 40 HE3 TRP 6 HE3 TRP 6 1.827 0.523 2.359 41 HZ2 TRP 6 HZ2 TRP 6 2.998 2.899 -1.868 42 HZ3 TRP 6 HZ3 TRP 6 3.888 1.866 2.175 43 HH2 TRP 6 HH2 TRP 6 4.451 3.040 0.103 44 H LEU 7 H LEU 7 0.793 -2.348 2.705 45 HA LEU 7 HA LEU 7 3.315 -2.363 1.442 46 HB2 LEU 7 HB2 LEU 7 2.496 -3.446 4.139 47 HB3 LEU 7 HB3 LEU 7 4.149 -3.186 3.624 48 HG LEU 7 HG LEU 7 2.163 -0.929 3.721 49 HD11 LEU 7 HD11 LEU 7 2.597 -0.482 5.934 50 HD12 LEU 7 HD12 LEU 7 4.079 -1.437 5.950 51 HD13 LEU 7 HD13 LEU 7 2.510 -2.243 5.940 52 HD21 LEU 7 HD21 LEU 7 4.305 0.360 4.076 53 HD22 LEU 7 HD22 LEU 7 4.097 -0.365 2.481 54 HD23 LEU 7 HD23 LEU 7 5.164 -1.124 3.664 55 H ALA 8 H ALA 8 1.084 -4.931 2.355 56 HA ALA 8 HA ALA 8 2.883 -7.078 1.751 57 HB1 ALA 8 HB1 ALA 8 0.950 -7.201 3.357 58 HB2 ALA 8 HB2 ALA 8 1.068 -8.533 2.208 59 HB3 ALA 8 HB3 ALA 8 -0.115 -7.250 1.952 60 H ASP 9 H ASP 9 0.849 -5.044 -0.144 61 HA ASP 9 HA ASP 9 0.596 -6.938 -2.333 62 HB2 ASP 9 HB2 ASP 9 -0.857 -4.672 -1.502 63 HB3 ASP 9 HB3 ASP 9 -0.133 -4.234 -3.045 64 H DAL 10 H DAL 10 3.228 -5.588 -1.325 65 HA DAL 10 HA DAL 10 4.221 -4.955 -4.014 66 HB1 DAL 10 HB1 DAL 10 5.243 -6.862 -2.827 67 HB2 DAL 10 HB2 DAL 10 5.776 -5.753 -1.563 68 HB3 DAL 10 HB3 DAL 10 6.402 -5.587 -3.204 69 H GLY 11 H GLY 11 3.110 -3.273 -1.452 70 HA2 GLY 11 HA2 GLY 11 3.458 -1.173 -0.593 71 HA3 GLY 11 HA3 GLY 11 5.171 -1.407 -0.911 72 H TRP 12 H TRP 12 6.092 -0.520 -2.719 73 HA TRP 12 HA TRP 12 4.396 1.380 -4.152 74 HB2 TRP 12 HB2 TRP 12 7.320 1.236 -3.551 75 HB3 TRP 12 HB3 TRP 12 6.776 2.186 -4.935 76 HD1 TRP 12 HD1 TRP 12 7.420 2.553 -1.365 77 HE1 TRP 12 HE1 TRP 12 6.232 4.620 -0.396 78 HE3 TRP 12 HE3 TRP 12 4.251 3.575 -5.256 79 HZ2 TRP 12 HZ2 TRP 12 4.208 6.413 -1.165 80 HZ3 TRP 12 HZ3 TRP 12 2.735 5.495 -5.065 81 HH2 TRP 12 HH2 TRP 12 2.713 6.890 -3.057 82 H ALA 13 H ALA 13 4.965 -1.675 -4.675 83 HA ALA 13 HA ALA 13 5.897 -1.563 -7.422 84 HB1 ALA 13 HB1 ALA 13 6.653 -3.558 -6.761 85 HB2 ALA 13 HB2 ALA 13 5.006 -4.121 -7.040 86 HB3 ALA 13 HB3 ALA 13 5.515 -3.651 -5.418 87 H SER 14 H SER 14 2.929 -1.834 -5.606 88 HA SER 14 HA SER 14 1.215 -2.680 -7.679 89 HB2 SER 14 HB2 SER 14 -0.515 -1.371 -6.151 90 HB3 SER 14 HB3 SER 14 0.199 -2.889 -5.610 91 HG SER 14 HG SER 14 1.288 -1.853 -4.113 92 H DAL 15 H DAL 15 2.573 0.427 -6.849 93 HA DAL 15 HA DAL 15 1.350 1.572 -9.254 94 HB1 DAL 15 HB1 DAL 15 3.187 3.406 -8.429 95 HB2 DAL 15 HB2 DAL 15 3.489 2.107 -9.582 96 HB3 DAL 15 HB3 DAL 15 3.907 1.893 -7.882 97 H ARG 16 H ARG 16 0.025 1.309 -6.557 98 HA ARG 16 HA ARG 16 -1.039 4.013 -6.461 99 HB2 ARG 16 HB2 ARG 16 -2.853 3.093 -5.247 100 HB3 ARG 16 HB3 ARG 16 -2.432 1.823 -6.394 101 HG2 ARG 16 HG2 ARG 16 -0.903 1.058 -4.337 102 HG3 ARG 16 HG3 ARG 16 -2.188 1.881 -3.448 103 HD2 ARG 16 HD2 ARG 16 -3.847 0.510 -4.692 104 HD3 ARG 16 HD3 ARG 16 -2.510 -0.364 -5.434 105 HE ARG 16 HE ARG 16 -2.221 -1.532 -3.487 106 HH11 ARG 16 HH11 ARG 16 -4.299 1.214 -2.837 107 HH12 ARG 16 HH12 ARG 16 -4.720 0.672 -1.248 108 HH21 ARG 16 HH21 ARG 16 -2.786 -2.239 -1.395 109 HH22 ARG 16 HH22 ARG 16 -3.860 -1.285 -0.428 110 HA PRO 17 HA PRO 17 1.163 5.114 -2.767 111 HB2 PRO 17 HB2 PRO 17 -0.704 7.093 -1.973 112 HB3 PRO 17 HB3 PRO 17 0.751 7.322 -2.945 113 HG2 PRO 17 HG2 PRO 17 -1.880 7.631 -3.832 114 HG3 PRO 17 HG3 PRO 17 -0.450 7.467 -4.864 115 HD2 PRO 17 HD2 PRO 17 -2.483 5.424 -4.101 116 HD3 PRO 17 HD3 PRO 17 -1.579 5.615 -5.614 117 HA PRO 18 HA PRO 18 -0.440 3.266 0.882 118 HB2 PRO 18 HB2 PRO 18 0.225 5.126 2.806 119 HB3 PRO 18 HB3 PRO 18 1.329 3.928 2.147 120 HG2 PRO 18 HG2 PRO 18 1.036 6.815 1.485 121 HG3 PRO 18 HG3 PRO 18 2.504 5.825 1.569 122 HD2 PRO 18 HD2 PRO 18 1.357 6.536 -0.772 123 HD3 PRO 18 HD3 PRO 18 2.218 5.001 -0.560 124 HA PRO 19 HA PRO 19 -4.375 5.153 1.708 125 HB2 PRO 19 HB2 PRO 19 -5.272 3.318 3.511 126 HB3 PRO 19 HB3 PRO 19 -5.224 3.055 1.780 127 HG2 PRO 19 HG2 PRO 19 -3.541 1.908 3.861 128 HG3 PRO 19 HG3 PRO 19 -3.893 1.310 2.242 129 HD2 PRO 19 HD2 PRO 19 -1.538 2.650 3.096 130 HD3 PRO 19 HD3 PRO 19 -1.981 2.166 1.452 131 H SER 20 H SER 20 -4.644 6.925 2.893 132 HA SER 20 HA SER 20 -3.365 7.221 5.469 133 HB2 SER 20 HB2 SER 20 -4.443 9.522 5.384 134 HB3 SER 20 HB3 SER 20 -3.302 9.163 4.088 135 HG SER 20 HG SER 20 -6.070 9.473 3.997 Start of MODEL 26 1 H1 ASP 1 HT1 ASP 1 -8.845 -3.272 6.649 2 H2 ASP 1 HT2 ASP 1 -8.261 -1.696 6.997 3 H3 ASP 1 HT3 ASP 1 -8.486 -2.828 8.266 4 HA ASP 1 HA ASP 1 -6.190 -2.591 7.726 5 HB2 ASP 1 HB2 ASP 1 -7.285 -4.774 8.447 6 HB3 ASP 1 HB3 ASP 1 -7.230 -5.260 6.755 7 H ALA 2 H ALA 2 -5.926 -1.092 5.967 8 HA ALA 2 HA ALA 2 -5.638 -2.386 3.334 9 HB1 ALA 2 HB1 ALA 2 -7.296 -0.426 3.694 10 HB2 ALA 2 HB2 ALA 2 -6.258 -0.440 2.268 11 HB3 ALA 2 HB3 ALA 2 -5.844 0.574 3.649 12 H TYR 3 H TYR 3 -4.080 -0.328 5.728 13 HA TYR 3 HA TYR 3 -1.834 0.441 4.220 14 HB2 TYR 3 HB2 TYR 3 -2.683 1.197 6.607 15 HB3 TYR 3 HB3 TYR 3 -1.570 -0.049 7.156 16 HD1 TYR 3 HD1 TYR 3 -1.865 3.243 5.547 17 HD2 TYR 3 HD2 TYR 3 0.829 0.221 6.888 18 HE1 TYR 3 HE1 TYR 3 -0.002 4.837 5.406 19 HE2 TYR 3 HE2 TYR 3 2.697 1.812 6.727 20 HH TYR 3 HH TYR 3 2.818 4.352 5.057 21 H ALA 4 H ALA 4 -2.329 -2.337 6.384 22 HA ALA 4 HA ALA 4 0.267 -3.430 6.014 23 HB1 ALA 4 HB1 ALA 4 -2.237 -4.925 6.785 24 HB2 ALA 4 HB2 ALA 4 -1.273 -3.969 7.910 25 HB3 ALA 4 HB3 ALA 4 -0.567 -5.381 7.123 26 H GLN 5 H GLN 5 -2.787 -3.741 4.282 27 HA GLN 5 HA GLN 5 -2.011 -5.956 2.667 28 HB2 GLN 5 HB2 GLN 5 -4.371 -5.367 3.051 29 HB3 GLN 5 HB3 GLN 5 -4.130 -3.848 2.200 30 HG2 GLN 5 HG2 GLN 5 -5.193 -5.319 0.693 31 HG3 GLN 5 HG3 GLN 5 -3.513 -5.177 0.181 32 HE21 GLN 5 HE21 GLN 5 -5.943 -7.265 1.500 33 HE22 GLN 5 HE22 GLN 5 -5.046 -8.735 1.369 34 H TRP 6 H TRP 6 -1.811 -2.451 2.364 35 HA TRP 6 HA TRP 6 -1.047 -2.293 -0.339 36 HB2 TRP 6 HB2 TRP 6 -1.762 -0.330 0.945 37 HB3 TRP 6 HB3 TRP 6 -0.345 -0.466 1.972 38 HD1 TRP 6 HD1 TRP 6 -1.184 0.193 -1.742 39 HE1 TRP 6 HE1 TRP 6 0.631 1.729 -2.702 40 HE3 TRP 6 HE3 TRP 6 1.889 0.482 2.334 41 HZ2 TRP 6 HZ2 TRP 6 3.037 2.918 -1.865 42 HZ3 TRP 6 HZ3 TRP 6 3.929 1.856 2.171 43 HH2 TRP 6 HH2 TRP 6 4.481 3.059 0.113 44 H LEU 7 H LEU 7 0.875 -2.445 2.637 45 HA LEU 7 HA LEU 7 3.409 -2.419 1.390 46 HB2 LEU 7 HB2 LEU 7 2.537 -3.484 4.077 47 HB3 LEU 7 HB3 LEU 7 4.209 -3.314 3.584 48 HG LEU 7 HG LEU 7 2.330 -0.965 3.638 49 HD11 LEU 7 HD11 LEU 7 3.214 -0.421 5.847 50 HD12 LEU 7 HD12 LEU 7 4.093 -1.950 5.875 51 HD13 LEU 7 HD13 LEU 7 2.329 -1.947 5.863 52 HD21 LEU 7 HD21 LEU 7 4.645 0.134 4.083 53 HD22 LEU 7 HD22 LEU 7 4.210 -0.348 2.443 54 HD23 LEU 7 HD23 LEU 7 5.285 -1.363 3.405 55 H ALA 8 H ALA 8 1.196 -5.018 2.276 56 HA ALA 8 HA ALA 8 3.022 -7.139 1.652 57 HB1 ALA 8 HB1 ALA 8 0.925 -8.553 1.777 58 HB2 ALA 8 HB2 ALA 8 0.062 -7.068 2.178 59 HB3 ALA 8 HB3 ALA 8 1.349 -7.652 3.233 60 H ASP 9 H ASP 9 1.007 -5.096 -0.240 61 HA ASP 9 HA ASP 9 0.780 -6.990 -2.440 62 HB2 ASP 9 HB2 ASP 9 -0.523 -4.479 -1.684 63 HB3 ASP 9 HB3 ASP 9 -0.111 -4.540 -3.394 64 H DAL 10 H DAL 10 3.384 -5.596 -1.429 65 HA DAL 10 HA DAL 10 4.349 -4.909 -4.117 66 HB1 DAL 10 HB1 DAL 10 5.963 -5.671 -1.696 67 HB2 DAL 10 HB2 DAL 10 6.533 -5.534 -3.360 68 HB3 DAL 10 HB3 DAL 10 5.402 -6.813 -2.916 69 H GLY 11 H GLY 11 3.211 -3.276 -1.542 70 HA2 GLY 11 HA2 GLY 11 3.514 -1.177 -0.665 71 HA3 GLY 11 HA3 GLY 11 5.233 -1.379 -0.972 72 H TRP 12 H TRP 12 6.151 -0.462 -2.770 73 HA TRP 12 HA TRP 12 4.435 1.434 -4.185 74 HB2 TRP 12 HB2 TRP 12 7.360 1.320 -3.578 75 HB3 TRP 12 HB3 TRP 12 6.808 2.277 -4.954 76 HD1 TRP 12 HD1 TRP 12 7.450 2.633 -1.386 77 HE1 TRP 12 HE1 TRP 12 6.225 4.670 -0.400 78 HE3 TRP 12 HE3 TRP 12 4.248 3.615 -5.261 79 HZ2 TRP 12 HZ2 TRP 12 4.162 6.426 -1.151 80 HZ3 TRP 12 HZ3 TRP 12 2.694 5.503 -5.053 81 HH2 TRP 12 HH2 TRP 12 2.651 6.886 -3.035 82 H ALA 13 H ALA 13 5.038 -1.607 -4.752 83 HA ALA 13 HA ALA 13 5.976 -1.441 -7.495 84 HB1 ALA 13 HB1 ALA 13 4.908 -4.017 -6.739 85 HB2 ALA 13 HB2 ALA 13 6.069 -3.425 -5.550 86 HB3 ALA 13 HB3 ALA 13 6.539 -3.575 -7.243 87 H SER 14 H SER 14 3.009 -1.795 -5.691 88 HA SER 14 HA SER 14 1.316 -2.638 -7.782 89 HB2 SER 14 HB2 SER 14 -0.440 -1.388 -6.232 90 HB3 SER 14 HB3 SER 14 0.300 -2.903 -5.722 91 HG SER 14 HG SER 14 1.361 -1.881 -4.198 92 H DAL 15 H DAL 15 2.608 0.481 -6.895 93 HA DAL 15 HA DAL 15 1.362 1.645 -9.279 94 HB1 DAL 15 HB1 DAL 15 3.935 1.647 -8.589 95 HB2 DAL 15 HB2 DAL 15 3.431 3.142 -7.800 96 HB3 DAL 15 HB3 DAL 15 3.192 2.936 -9.535 97 H ARG 16 H ARG 16 0.032 1.309 -6.602 98 HA ARG 16 HA ARG 16 -1.079 3.988 -6.457 99 HB2 ARG 16 HB2 ARG 16 -2.870 3.016 -5.256 100 HB3 ARG 16 HB3 ARG 16 -2.416 1.758 -6.404 101 HG2 ARG 16 HG2 ARG 16 -0.885 0.984 -4.385 102 HG3 ARG 16 HG3 ARG 16 -2.122 1.833 -3.454 103 HD2 ARG 16 HD2 ARG 16 -3.851 0.491 -4.625 104 HD3 ARG 16 HD3 ARG 16 -2.563 -0.405 -5.425 105 HE ARG 16 HE ARG 16 -2.207 -1.581 -3.493 106 HH11 ARG 16 HH11 ARG 16 -4.222 1.190 -2.760 107 HH12 ARG 16 HH12 ARG 16 -4.606 0.641 -1.163 108 HH21 ARG 16 HH21 ARG 16 -2.723 -2.299 -1.392 109 HH22 ARG 16 HH22 ARG 16 -3.754 -1.338 -0.385 110 HA PRO 17 HA PRO 17 1.128 5.083 -2.766 111 HB2 PRO 17 HB2 PRO 17 -0.748 7.040 -1.950 112 HB3 PRO 17 HB3 PRO 17 0.692 7.286 -2.940 113 HG2 PRO 17 HG2 PRO 17 -1.956 7.567 -3.791 114 HG3 PRO 17 HG3 PRO 17 -0.536 7.431 -4.841 115 HD2 PRO 17 HD2 PRO 17 -2.529 5.352 -4.068 116 HD3 PRO 17 HD3 PRO 17 -1.645 5.566 -5.589 117 HA PRO 18 HA PRO 18 -0.428 3.197 0.880 118 HB2 PRO 18 HB2 PRO 18 0.223 5.061 2.808 119 HB3 PRO 18 HB3 PRO 18 1.334 3.872 2.144 120 HG2 PRO 18 HG2 PRO 18 1.025 6.758 1.496 121 HG3 PRO 18 HG3 PRO 18 2.495 5.772 1.557 122 HD2 PRO 18 HD2 PRO 18 1.314 6.500 -0.765 123 HD3 PRO 18 HD3 PRO 18 2.196 4.972 -0.576 124 HA PRO 19 HA PRO 19 -4.386 5.010 1.757 125 HB2 PRO 19 HB2 PRO 19 -5.213 3.177 3.598 126 HB3 PRO 19 HB3 PRO 19 -5.196 2.898 1.867 127 HG2 PRO 19 HG2 PRO 19 -3.458 1.795 3.923 128 HG3 PRO 19 HG3 PRO 19 -3.820 1.185 2.311 129 HD2 PRO 19 HD2 PRO 19 -1.482 2.577 3.131 130 HD3 PRO 19 HD3 PRO 19 -1.933 2.070 1.495 131 H SER 20 H SER 20 -5.024 6.609 3.063 132 HA SER 20 HA SER 20 -3.665 6.934 5.644 133 HB2 SER 20 HB2 SER 20 -4.553 9.296 5.502 134 HB3 SER 20 HB3 SER 20 -3.400 8.858 4.241 135 HG SER 20 HG SER 20 -4.896 9.399 2.883 Start of MODEL 27 1 H1 ASP 1 HT1 ASP 1 -4.588 -3.092 7.749 2 H2 ASP 1 HT2 ASP 1 -5.901 -3.410 8.807 3 H3 ASP 1 HT3 ASP 1 -5.905 -1.998 7.832 4 HA ASP 1 HA ASP 1 -6.086 -4.797 6.938 5 HB2 ASP 1 HB2 ASP 1 -8.124 -3.806 7.949 6 HB3 ASP 1 HB3 ASP 1 -8.038 -2.483 6.790 7 H ALA 2 H ALA 2 -6.498 -1.440 5.756 8 HA ALA 2 HA ALA 2 -5.835 -2.212 3.062 9 HB1 ALA 2 HB1 ALA 2 -5.961 0.314 2.696 10 HB2 ALA 2 HB2 ALA 2 -6.505 0.401 4.371 11 HB3 ALA 2 HB3 ALA 2 -7.437 -0.516 3.188 12 H TYR 3 H TYR 3 -4.283 -0.292 5.618 13 HA TYR 3 HA TYR 3 -1.999 0.464 4.160 14 HB2 TYR 3 HB2 TYR 3 -2.891 1.238 6.513 15 HB3 TYR 3 HB3 TYR 3 -1.838 -0.040 7.106 16 HD1 TYR 3 HD2 TYR 3 0.575 0.154 6.925 17 HD2 TYR 3 HD1 TYR 3 -1.972 3.260 5.495 18 HE1 TYR 3 HE2 TYR 3 2.495 1.686 6.842 19 HE2 TYR 3 HE1 TYR 3 -0.058 4.796 5.431 20 HH TYR 3 HH TYR 3 2.507 4.628 6.934 21 H ALA 4 H ALA 4 -2.565 -2.311 6.306 22 HA ALA 4 HA ALA 4 0.027 -3.433 5.997 23 HB1 ALA 4 HB1 ALA 4 -1.651 -3.948 7.828 24 HB2 ALA 4 HB2 ALA 4 -0.815 -5.334 7.129 25 HB3 ALA 4 HB3 ALA 4 -2.475 -4.976 6.656 26 H GLN 5 H GLN 5 -2.986 -3.702 4.181 27 HA GLN 5 HA GLN 5 -2.180 -5.918 2.580 28 HB2 GLN 5 HB2 GLN 5 -4.538 -5.376 2.857 29 HB3 GLN 5 HB3 GLN 5 -4.290 -3.799 2.121 30 HG2 GLN 5 HG2 GLN 5 -5.306 -5.229 0.512 31 HG3 GLN 5 HG3 GLN 5 -3.637 -4.939 0.024 32 HE21 GLN 5 HE21 GLN 5 -5.907 -7.275 1.252 33 HE22 GLN 5 HE22 GLN 5 -4.926 -8.671 0.977 34 H TRP 6 H TRP 6 -1.952 -2.410 2.285 35 HA TRP 6 HA TRP 6 -1.103 -2.254 -0.389 36 HB2 TRP 6 HB2 TRP 6 -1.828 -0.285 0.880 37 HB3 TRP 6 HB3 TRP 6 -0.440 -0.441 1.944 38 HD1 TRP 6 HD1 TRP 6 -1.185 0.256 -1.782 39 HE1 TRP 6 HE1 TRP 6 0.676 1.762 -2.695 40 HE3 TRP 6 HE3 TRP 6 1.816 0.446 2.353 41 HZ2 TRP 6 HZ2 TRP 6 3.093 2.892 -1.803 42 HZ3 TRP 6 HZ3 TRP 6 3.889 1.776 2.238 43 HH2 TRP 6 HH2 TRP 6 4.505 2.985 0.201 44 H LEU 7 H LEU 7 0.736 -2.431 2.638 45 HA LEU 7 HA LEU 7 3.302 -2.447 1.460 46 HB2 LEU 7 HB2 LEU 7 2.351 -3.520 4.117 47 HB3 LEU 7 HB3 LEU 7 4.034 -3.341 3.669 48 HG LEU 7 HG LEU 7 2.144 -1.001 3.702 49 HD11 LEU 7 HD11 LEU 7 3.945 -1.830 5.965 50 HD12 LEU 7 HD12 LEU 7 2.211 -2.147 5.922 51 HD13 LEU 7 HD13 LEU 7 2.804 -0.486 5.927 52 HD21 LEU 7 HD21 LEU 7 4.080 -0.441 2.516 53 HD22 LEU 7 HD22 LEU 7 5.124 -1.350 3.609 54 HD23 LEU 7 HD23 LEU 7 4.386 0.160 4.145 55 H ALA 8 H ALA 8 1.009 -5.002 2.257 56 HA ALA 8 HA ALA 8 2.814 -7.156 1.672 57 HB1 ALA 8 HB1 ALA 8 0.638 -8.505 1.718 58 HB2 ALA 8 HB2 ALA 8 -0.134 -6.998 2.211 59 HB3 ALA 8 HB3 ALA 8 1.139 -7.704 3.207 60 H ASP 9 H ASP 9 0.877 -5.064 -0.238 61 HA ASP 9 HA ASP 9 0.628 -6.926 -2.460 62 HB2 ASP 9 HB2 ASP 9 -0.703 -4.512 -1.647 63 HB3 ASP 9 HB3 ASP 9 -0.081 -4.305 -3.279 64 H DAL 10 H DAL 10 3.252 -5.610 -1.370 65 HA DAL 10 HA DAL 10 4.313 -4.960 -4.028 66 HB1 DAL 10 HB1 DAL 10 6.468 -5.610 -3.178 67 HB2 DAL 10 HB2 DAL 10 5.298 -6.879 -2.818 68 HB3 DAL 10 HB3 DAL 10 5.815 -5.769 -1.548 69 H GLY 11 H GLY 11 3.139 -3.301 -1.481 70 HA2 GLY 11 HA2 GLY 11 3.462 -1.210 -0.594 71 HA3 GLY 11 HA3 GLY 11 5.183 -1.436 -0.876 72 H TRP 12 H TRP 12 6.135 -0.556 -2.681 73 HA TRP 12 HA TRP 12 4.471 1.374 -4.112 74 HB2 TRP 12 HB2 TRP 12 7.390 1.191 -3.495 75 HB3 TRP 12 HB3 TRP 12 6.862 2.166 -4.867 76 HD1 TRP 12 HD1 TRP 12 7.485 2.470 -1.285 77 HE1 TRP 12 HE1 TRP 12 6.315 4.536 -0.293 78 HE3 TRP 12 HE3 TRP 12 4.362 3.594 -5.187 79 HZ2 TRP 12 HZ2 TRP 12 4.321 6.368 -1.051 80 HZ3 TRP 12 HZ3 TRP 12 2.870 5.530 -4.977 81 HH2 TRP 12 HH2 TRP 12 2.848 6.894 -2.948 82 H ALA 13 H ALA 13 4.977 -1.676 -4.664 83 HA ALA 13 HA ALA 13 5.952 -1.554 -7.397 84 HB1 ALA 13 HB1 ALA 13 5.907 -3.547 -5.433 85 HB2 ALA 13 HB2 ALA 13 6.470 -3.690 -7.097 86 HB3 ALA 13 HB3 ALA 13 4.802 -4.092 -6.695 87 H SER 14 H SER 14 2.956 -1.839 -5.617 88 HA SER 14 HA SER 14 1.255 -2.615 -7.719 89 HB2 SER 14 HB2 SER 14 -0.445 -1.224 -6.186 90 HB3 SER 14 HB3 SER 14 0.154 -2.810 -5.709 91 HG SER 14 HG SER 14 1.299 -1.922 -4.155 92 H DAL 15 H DAL 15 2.621 0.472 -6.807 93 HA DAL 15 HA DAL 15 1.482 1.655 -9.239 94 HB1 DAL 15 HB1 DAL 15 3.411 2.737 -9.531 95 HB2 DAL 15 HB2 DAL 15 4.057 1.575 -8.374 96 HB3 DAL 15 HB3 DAL 15 3.544 3.172 -7.828 97 H ARG 16 H ARG 16 0.081 1.402 -6.600 98 HA ARG 16 HA ARG 16 -0.879 4.144 -6.480 99 HB2 ARG 16 HB2 ARG 16 -2.778 3.286 -5.388 100 HB3 ARG 16 HB3 ARG 16 -2.341 1.980 -6.488 101 HG2 ARG 16 HG2 ARG 16 -1.064 0.980 -4.513 102 HG3 ARG 16 HG3 ARG 16 -1.958 2.131 -3.515 103 HD2 ARG 16 HD2 ARG 16 -4.065 1.212 -4.590 104 HD3 ARG 16 HD3 ARG 16 -3.059 -0.084 -5.233 105 HE ARG 16 HE ARG 16 -3.785 0.355 -2.439 106 HH11 ARG 16 HH11 ARG 16 -1.994 -1.539 -4.781 107 HH12 ARG 16 HH12 ARG 16 -1.780 -2.881 -3.711 108 HH21 ARG 16 HH21 ARG 16 -3.497 -1.418 -1.038 109 HH22 ARG 16 HH22 ARG 16 -2.634 -2.815 -1.590 110 HA PRO 17 HA PRO 17 1.248 5.112 -2.716 111 HB2 PRO 17 HB2 PRO 17 -0.605 7.109 -1.915 112 HB3 PRO 17 HB3 PRO 17 0.883 7.331 -2.837 113 HG2 PRO 17 HG2 PRO 17 -1.706 7.724 -3.798 114 HG3 PRO 17 HG3 PRO 17 -0.252 7.537 -4.790 115 HD2 PRO 17 HD2 PRO 17 -2.361 5.537 -4.122 116 HD3 PRO 17 HD3 PRO 17 -1.413 5.734 -5.608 117 HA PRO 18 HA PRO 18 -0.426 3.223 0.879 118 HB2 PRO 18 HB2 PRO 18 0.233 5.052 2.837 119 HB3 PRO 18 HB3 PRO 18 1.332 3.847 2.180 120 HG2 PRO 18 HG2 PRO 18 1.083 6.745 1.546 121 HG3 PRO 18 HG3 PRO 18 2.538 5.737 1.642 122 HD2 PRO 18 HD2 PRO 18 1.443 6.485 -0.709 123 HD3 PRO 18 HD3 PRO 18 2.271 4.931 -0.498 124 HA PRO 19 HA PRO 19 -4.346 5.146 1.698 125 HB2 PRO 19 HB2 PRO 19 -5.285 3.303 3.469 126 HB3 PRO 19 HB3 PRO 19 -5.217 3.053 1.736 127 HG2 PRO 19 HG2 PRO 19 -3.573 1.874 3.830 128 HG3 PRO 19 HG3 PRO 19 -3.914 1.288 2.204 129 HD2 PRO 19 HD2 PRO 19 -1.552 2.596 3.090 130 HD3 PRO 19 HD3 PRO 19 -1.984 2.128 1.437 131 H SER 20 H SER 20 -5.299 6.477 3.196 132 HA SER 20 HA SER 20 -4.576 6.435 5.975 133 HB2 SER 20 HB2 SER 20 -3.708 8.832 5.926 134 HB3 SER 20 HB3 SER 20 -2.616 7.599 5.298 135 HG SER 20 HG SER 20 -2.595 8.716 3.531 Start of MODEL 28 1 H1 ASP 1 HT1 ASP 1 -7.084 -3.457 8.070 2 H2 ASP 1 HT2 ASP 1 -8.524 -3.084 7.214 3 H3 ASP 1 HT3 ASP 1 -8.201 -2.331 8.721 4 HA ASP 1 HA ASP 1 -7.816 -0.874 6.860 5 HB2 ASP 1 HB2 ASP 1 -5.691 -0.066 7.666 6 HB3 ASP 1 HB3 ASP 1 -6.575 -0.731 9.034 7 H ALA 2 H ALA 2 -6.446 -0.280 5.083 8 HA ALA 2 HA ALA 2 -5.566 -2.611 3.542 9 HB1 ALA 2 HB1 ALA 2 -6.970 -0.241 2.882 10 HB2 ALA 2 HB2 ALA 2 -6.550 -1.597 1.837 11 HB3 ALA 2 HB3 ALA 2 -5.446 -0.231 1.995 12 H TYR 3 H TYR 3 -4.096 -0.618 5.647 13 HA TYR 3 HA TYR 3 -1.839 0.307 4.197 14 HB2 TYR 3 HB2 TYR 3 -2.761 0.982 6.575 15 HB3 TYR 3 HB3 TYR 3 -1.658 -0.276 7.122 16 HD1 TYR 3 HD1 TYR 3 -1.905 3.040 5.525 17 HD2 TYR 3 HD2 TYR 3 0.731 0.029 7.000 18 HE1 TYR 3 HE1 TYR 3 -0.042 4.640 5.476 19 HE2 TYR 3 HE2 TYR 3 2.598 1.625 6.933 20 HH TYR 3 HH TYR 3 2.515 4.559 7.015 21 H ALA 4 H ALA 4 -2.260 -2.492 6.378 22 HA ALA 4 HA ALA 4 0.328 -3.556 5.964 23 HB1 ALA 4 HB1 ALA 4 -1.193 -5.750 6.564 24 HB2 ALA 4 HB2 ALA 4 -2.166 -4.438 7.229 25 HB3 ALA 4 HB3 ALA 4 -0.494 -4.647 7.749 26 H GLN 5 H GLN 5 -2.749 -3.979 4.287 27 HA GLN 5 HA GLN 5 -1.960 -6.103 2.596 28 HB2 GLN 5 HB2 GLN 5 -4.312 -5.551 2.969 29 HB3 GLN 5 HB3 GLN 5 -4.081 -3.976 2.224 30 HG2 GLN 5 HG2 GLN 5 -5.112 -5.283 0.588 31 HG3 GLN 5 HG3 GLN 5 -3.412 -5.223 0.129 32 HE21 GLN 5 HE21 GLN 5 -3.464 -7.110 -1.055 33 HE22 GLN 5 HE22 GLN 5 -3.650 -8.667 -0.331 34 H TRP 6 H TRP 6 -1.806 -2.584 2.320 35 HA TRP 6 HA TRP 6 -1.015 -2.391 -0.367 36 HB2 TRP 6 HB2 TRP 6 -1.755 -0.449 0.939 37 HB3 TRP 6 HB3 TRP 6 -0.335 -0.580 1.962 38 HD1 TRP 6 HD1 TRP 6 -1.197 0.128 -1.736 39 HE1 TRP 6 HE1 TRP 6 0.599 1.693 -2.684 40 HE3 TRP 6 HE3 TRP 6 1.902 0.376 2.324 41 HZ2 TRP 6 HZ2 TRP 6 3.003 2.887 -1.843 42 HZ3 TRP 6 HZ3 TRP 6 3.932 1.767 2.168 43 HH2 TRP 6 HH2 TRP 6 4.460 3.008 0.126 44 H LEU 7 H LEU 7 0.905 -2.537 2.612 45 HA LEU 7 HA LEU 7 3.437 -2.466 1.370 46 HB2 LEU 7 HB2 LEU 7 2.606 -3.608 4.039 47 HB3 LEU 7 HB3 LEU 7 4.263 -3.329 3.546 48 HG LEU 7 HG LEU 7 2.249 -1.097 3.660 49 HD11 LEU 7 HD11 LEU 7 2.975 -0.565 5.877 50 HD12 LEU 7 HD12 LEU 7 4.128 -1.899 5.872 51 HD13 LEU 7 HD13 LEU 7 2.395 -2.230 5.863 52 HD21 LEU 7 HD21 LEU 7 4.157 -0.472 2.422 53 HD22 LEU 7 HD22 LEU 7 5.250 -1.255 3.564 54 HD23 LEU 7 HD23 LEU 7 4.389 0.212 4.031 55 H ALA 8 H ALA 8 1.251 -5.102 2.194 56 HA ALA 8 HA ALA 8 3.109 -7.193 1.562 57 HB1 ALA 8 HB1 ALA 8 1.402 -8.692 2.078 58 HB2 ALA 8 HB2 ALA 8 0.133 -7.544 1.647 59 HB3 ALA 8 HB3 ALA 8 1.071 -7.309 3.122 60 H ASP 9 H ASP 9 1.059 -5.157 -0.304 61 HA ASP 9 HA ASP 9 0.865 -7.004 -2.542 62 HB2 ASP 9 HB2 ASP 9 -0.646 -4.791 -1.665 63 HB3 ASP 9 HB3 ASP 9 0.076 -4.303 -3.193 64 H DAL 10 H DAL 10 3.453 -5.616 -1.475 65 HA DAL 10 HA DAL 10 4.458 -4.898 -4.137 66 HB1 DAL 10 HB1 DAL 10 5.544 -6.782 -2.991 67 HB2 DAL 10 HB2 DAL 10 5.990 -5.700 -1.671 68 HB3 DAL 10 HB3 DAL 10 6.658 -5.446 -3.284 69 H GLY 11 H GLY 11 3.259 -3.301 -1.557 70 HA2 GLY 11 HA2 GLY 11 3.519 -1.204 -0.661 71 HA3 GLY 11 HA3 GLY 11 5.243 -1.370 -0.964 72 H TRP 12 H TRP 12 6.147 -0.451 -2.770 73 HA TRP 12 HA TRP 12 4.410 1.436 -4.170 74 HB2 TRP 12 HB2 TRP 12 7.340 1.335 -3.589 75 HB3 TRP 12 HB3 TRP 12 6.766 2.303 -4.947 76 HD1 TRP 12 HD1 TRP 12 7.419 2.592 -1.368 77 HE1 TRP 12 HE1 TRP 12 6.210 4.620 -0.347 78 HE3 TRP 12 HE3 TRP 12 4.229 3.671 -5.229 79 HZ2 TRP 12 HZ2 TRP 12 4.165 6.407 -1.068 80 HZ3 TRP 12 HZ3 TRP 12 2.692 5.569 -4.986 81 HH2 TRP 12 HH2 TRP 12 2.660 6.914 -2.944 82 H ALA 13 H ALA 13 5.014 -1.597 -4.742 83 HA ALA 13 HA ALA 13 5.944 -1.431 -7.488 84 HB1 ALA 13 HB1 ALA 13 6.421 -3.606 -7.311 85 HB2 ALA 13 HB2 ALA 13 4.843 -3.991 -6.625 86 HB3 ALA 13 HB3 ALA 13 6.136 -3.395 -5.584 87 H SER 14 H SER 14 2.990 -1.800 -5.665 88 HA SER 14 HA SER 14 1.275 -2.623 -7.738 89 HB2 SER 14 HB2 SER 14 -0.451 -1.328 -6.178 90 HB3 SER 14 HB3 SER 14 0.255 -2.864 -5.681 91 HG SER 14 HG SER 14 1.350 -1.876 -4.159 92 H DAL 15 H DAL 15 2.571 0.499 -6.842 93 HA DAL 15 HA DAL 15 1.344 1.656 -9.243 94 HB1 DAL 15 HB1 DAL 15 3.191 3.481 -8.323 95 HB2 DAL 15 HB2 DAL 15 3.440 2.289 -9.598 96 HB3 DAL 15 HB3 DAL 15 3.919 1.921 -7.942 97 H ARG 16 H ARG 16 0.013 1.349 -6.566 98 HA ARG 16 HA ARG 16 -1.041 4.056 -6.423 99 HB2 ARG 16 HB2 ARG 16 -2.888 3.129 -5.296 100 HB3 ARG 16 HB3 ARG 16 -2.428 1.847 -6.414 101 HG2 ARG 16 HG2 ARG 16 -1.056 0.911 -4.446 102 HG3 ARG 16 HG3 ARG 16 -2.039 1.988 -3.447 103 HD2 ARG 16 HD2 ARG 16 -4.052 0.921 -4.642 104 HD3 ARG 16 HD3 ARG 16 -2.922 -0.338 -5.131 105 HE ARG 16 HE ARG 16 -3.816 0.249 -2.404 106 HH11 ARG 16 HH11 ARG 16 -1.932 -1.768 -4.566 107 HH12 ARG 16 HH12 ARG 16 -1.758 -3.046 -3.414 108 HH21 ARG 16 HH21 ARG 16 -3.579 -1.442 -0.897 109 HH22 ARG 16 HH22 ARG 16 -2.694 -2.865 -1.335 110 HA PRO 17 HA PRO 17 1.123 5.086 -2.695 111 HB2 PRO 17 HB2 PRO 17 -0.784 7.013 -1.851 112 HB3 PRO 17 HB3 PRO 17 0.681 7.291 -2.794 113 HG2 PRO 17 HG2 PRO 17 -1.934 7.603 -3.713 114 HG3 PRO 17 HG3 PRO 17 -0.490 7.470 -4.729 115 HD2 PRO 17 HD2 PRO 17 -2.522 5.398 -4.042 116 HD3 PRO 17 HD3 PRO 17 -1.603 5.633 -5.539 117 HA PRO 18 HA PRO 18 -0.433 3.120 0.910 118 HB2 PRO 18 HB2 PRO 18 0.215 4.943 2.876 119 HB3 PRO 18 HB3 PRO 18 1.332 3.776 2.183 120 HG2 PRO 18 HG2 PRO 18 0.998 6.674 1.596 121 HG3 PRO 18 HG3 PRO 18 2.479 5.700 1.642 122 HD2 PRO 18 HD2 PRO 18 1.301 6.459 -0.670 123 HD3 PRO 18 HD3 PRO 18 2.188 4.933 -0.506 124 HA PRO 19 HA PRO 19 -4.390 4.930 1.820 125 HB2 PRO 19 HB2 PRO 19 -5.260 3.017 3.546 126 HB3 PRO 19 HB3 PRO 19 -5.200 2.810 1.807 127 HG2 PRO 19 HG2 PRO 19 -3.497 1.636 3.862 128 HG3 PRO 19 HG3 PRO 19 -3.849 1.068 2.231 129 HD2 PRO 19 HD2 PRO 19 -1.508 2.418 3.098 130 HD3 PRO 19 HD3 PRO 19 -1.959 1.979 1.444 131 H SER 20 H SER 20 -5.461 6.064 3.447 132 HA SER 20 HA SER 20 -4.676 5.994 6.185 133 HB2 SER 20 HB2 SER 20 -3.873 8.428 6.204 134 HB3 SER 20 HB3 SER 20 -2.744 7.225 5.585 135 HG SER 20 HG SER 20 -2.733 8.298 3.792 Start of MODEL 29 1 H1 ASP 1 HT1 ASP 1 -4.596 -4.892 5.560 2 H2 ASP 1 HT2 ASP 1 -5.222 -5.664 6.959 3 H3 ASP 1 HT3 ASP 1 -4.198 -4.296 7.117 4 HA ASP 1 HA ASP 1 -6.884 -4.346 5.912 5 HB2 ASP 1 HB2 ASP 1 -5.909 -4.092 8.623 6 HB3 ASP 1 HB3 ASP 1 -6.725 -2.611 8.131 7 H ALA 2 H ALA 2 -6.217 -3.238 4.045 8 HA ALA 2 HA ALA 2 -5.919 -1.397 2.753 9 HB1 ALA 2 HB1 ALA 2 -6.171 0.127 5.343 10 HB2 ALA 2 HB2 ALA 2 -7.482 -0.278 4.237 11 HB3 ALA 2 HB3 ALA 2 -6.211 0.832 3.728 12 H TYR 3 H TYR 3 -4.234 -0.254 5.686 13 HA TYR 3 HA TYR 3 -1.947 0.565 4.222 14 HB2 TYR 3 HB2 TYR 3 -2.860 1.338 6.571 15 HB3 TYR 3 HB3 TYR 3 -1.802 0.063 7.166 16 HD1 TYR 3 HD1 TYR 3 -1.939 3.348 5.511 17 HD2 TYR 3 HD2 TYR 3 0.605 0.274 7.017 18 HE1 TYR 3 HE1 TYR 3 -0.027 4.888 5.436 19 HE2 TYR 3 HE2 TYR 3 2.521 1.809 6.924 20 HH TYR 3 HH TYR 3 2.868 4.227 5.268 21 H ALA 4 H ALA 4 -2.481 -2.184 6.440 22 HA ALA 4 HA ALA 4 0.093 -3.314 6.069 23 HB1 ALA 4 HB1 ALA 4 -0.627 -5.062 7.384 24 HB2 ALA 4 HB2 ALA 4 -2.262 -5.029 6.724 25 HB3 ALA 4 HB3 ALA 4 -1.752 -3.795 7.875 26 H GLN 5 H GLN 5 -2.972 -3.621 4.360 27 HA GLN 5 HA GLN 5 -2.241 -5.838 2.742 28 HB2 GLN 5 HB2 GLN 5 -4.578 -5.261 3.060 29 HB3 GLN 5 HB3 GLN 5 -4.319 -3.673 2.351 30 HG2 GLN 5 HG2 GLN 5 -5.402 -5.056 0.741 31 HG3 GLN 5 HG3 GLN 5 -3.744 -4.775 0.213 32 HE21 GLN 5 HE21 GLN 5 -2.330 -6.482 0.073 33 HE22 GLN 5 HE22 GLN 5 -2.812 -8.128 0.274 34 H TRP 6 H TRP 6 -1.999 -2.330 2.383 35 HA TRP 6 HA TRP 6 -1.187 -2.210 -0.299 36 HB2 TRP 6 HB2 TRP 6 -1.852 -0.216 0.963 37 HB3 TRP 6 HB3 TRP 6 -0.453 -0.391 2.010 38 HD1 TRP 6 HD1 TRP 6 -1.218 0.276 -1.719 39 HE1 TRP 6 HE1 TRP 6 0.649 1.757 -2.660 40 HE3 TRP 6 HE3 TRP 6 1.804 0.499 2.400 41 HZ2 TRP 6 HZ2 TRP 6 3.076 2.884 -1.793 42 HZ3 TRP 6 HZ3 TRP 6 3.884 1.816 2.258 43 HH2 TRP 6 HH2 TRP 6 4.497 2.994 0.203 44 H LEU 7 H LEU 7 0.715 -2.383 2.690 45 HA LEU 7 HA LEU 7 3.256 -2.436 1.464 46 HB2 LEU 7 HB2 LEU 7 2.360 -3.504 4.142 47 HB3 LEU 7 HB3 LEU 7 4.030 -3.302 3.658 48 HG LEU 7 HG LEU 7 2.112 -0.985 3.736 49 HD11 LEU 7 HD11 LEU 7 2.216 -2.112 5.953 50 HD12 LEU 7 HD12 LEU 7 2.836 -0.461 5.949 51 HD13 LEU 7 HD13 LEU 7 3.956 -1.824 5.963 52 HD21 LEU 7 HD21 LEU 7 4.287 0.248 4.079 53 HD22 LEU 7 HD22 LEU 7 4.062 -0.482 2.490 54 HD23 LEU 7 HD23 LEU 7 5.108 -1.261 3.678 55 H ALA 8 H ALA 8 0.954 -4.962 2.312 56 HA ALA 8 HA ALA 8 2.723 -7.142 1.731 57 HB1 ALA 8 HB1 ALA 8 -0.282 -7.133 1.990 58 HB2 ALA 8 HB2 ALA 8 0.862 -7.367 3.312 59 HB3 ALA 8 HB3 ALA 8 0.765 -8.553 2.010 60 H ASP 9 H ASP 9 0.772 -5.053 -0.191 61 HA ASP 9 HA ASP 9 0.531 -6.932 -2.397 62 HB2 ASP 9 HB2 ASP 9 -0.895 -4.633 -1.578 63 HB3 ASP 9 HB3 ASP 9 -0.160 -4.232 -3.126 64 H DAL 10 H DAL 10 3.161 -5.628 -1.333 65 HA DAL 10 HA DAL 10 4.209 -4.987 -3.999 66 HB1 DAL 10 HB1 DAL 10 5.717 -5.802 -1.525 67 HB2 DAL 10 HB2 DAL 10 6.365 -5.650 -3.159 68 HB3 DAL 10 HB3 DAL 10 5.186 -6.910 -2.791 69 H GLY 11 H GLY 11 3.069 -3.305 -1.449 70 HA2 GLY 11 HA2 GLY 11 3.423 -1.213 -0.574 71 HA3 GLY 11 HA3 GLY 11 5.138 -1.460 -0.867 72 H TRP 12 H TRP 12 6.093 -0.583 -2.663 73 HA TRP 12 HA TRP 12 4.444 1.352 -4.101 74 HB2 TRP 12 HB2 TRP 12 7.361 1.148 -3.482 75 HB3 TRP 12 HB3 TRP 12 6.843 2.119 -4.861 76 HD1 TRP 12 HD1 TRP 12 7.469 2.447 -1.283 77 HE1 TRP 12 HE1 TRP 12 6.314 4.529 -0.308 78 HE3 TRP 12 HE3 TRP 12 4.348 3.558 -5.191 79 HZ2 TRP 12 HZ2 TRP 12 4.330 6.366 -1.077 80 HZ3 TRP 12 HZ3 TRP 12 2.868 5.506 -4.995 81 HH2 TRP 12 HH2 TRP 12 2.858 6.886 -2.976 82 H ALA 13 H ALA 13 4.973 -1.714 -4.635 83 HA ALA 13 HA ALA 13 5.929 -1.603 -7.373 84 HB1 ALA 13 HB1 ALA 13 4.767 -4.134 -6.625 85 HB2 ALA 13 HB2 ALA 13 5.913 -3.577 -5.405 86 HB3 ALA 13 HB3 ALA 13 6.425 -3.747 -7.083 87 H SER 14 H SER 14 2.934 -1.851 -5.591 88 HA SER 14 HA SER 14 1.232 -2.646 -7.690 89 HB2 SER 14 HB2 SER 14 -0.489 -1.303 -6.171 90 HB3 SER 14 HB3 SER 14 0.176 -2.847 -5.644 91 HG SER 14 HG SER 14 1.279 -1.864 -4.121 92 H DAL 15 H DAL 15 2.621 0.438 -6.814 93 HA DAL 15 HA DAL 15 1.448 1.618 -9.228 94 HB1 DAL 15 HB1 DAL 15 3.652 2.002 -9.484 95 HB2 DAL 15 HB2 DAL 15 3.973 1.988 -7.750 96 HB3 DAL 15 HB3 DAL 15 3.282 3.422 -8.508 97 H ARG 16 H ARG 16 0.074 1.358 -6.569 98 HA ARG 16 HA ARG 16 -0.929 4.081 -6.450 99 HB2 ARG 16 HB2 ARG 16 -2.786 3.192 -5.298 100 HB3 ARG 16 HB3 ARG 16 -2.353 1.897 -6.413 101 HG2 ARG 16 HG2 ARG 16 -0.951 1.005 -4.410 102 HG3 ARG 16 HG3 ARG 16 -2.015 2.037 -3.448 103 HD2 ARG 16 HD2 ARG 16 -3.964 0.907 -4.493 104 HD3 ARG 16 HD3 ARG 16 -2.848 -0.178 -5.317 105 HE ARG 16 HE ARG 16 -2.574 -1.339 -3.367 106 HH11 ARG 16 HH11 ARG 16 -4.102 1.725 -2.621 107 HH12 ARG 16 HH12 ARG 16 -4.451 1.290 -0.982 108 HH21 ARG 16 HH21 ARG 16 -3.035 -1.902 -1.208 109 HH22 ARG 16 HH22 ARG 16 -3.844 -0.769 -0.179 110 HA PRO 17 HA PRO 17 1.257 5.100 -2.726 111 HB2 PRO 17 HB2 PRO 17 -0.574 7.114 -1.934 112 HB3 PRO 17 HB3 PRO 17 0.895 7.318 -2.891 113 HG2 PRO 17 HG2 PRO 17 -1.719 7.692 -3.800 114 HG3 PRO 17 HG3 PRO 17 -0.284 7.504 -4.819 115 HD2 PRO 17 HD2 PRO 17 -2.368 5.500 -4.092 116 HD3 PRO 17 HD3 PRO 17 -1.445 5.683 -5.594 117 HA PRO 18 HA PRO 18 -0.405 3.270 0.903 118 HB2 PRO 18 HB2 PRO 18 0.253 5.121 2.838 119 HB3 PRO 18 HB3 PRO 18 1.354 3.912 2.191 120 HG2 PRO 18 HG2 PRO 18 1.097 6.803 1.528 121 HG3 PRO 18 HG3 PRO 18 2.554 5.799 1.630 122 HD2 PRO 18 HD2 PRO 18 1.447 6.521 -0.725 123 HD3 PRO 18 HD3 PRO 18 2.286 4.974 -0.502 124 HA PRO 19 HA PRO 19 -4.336 5.179 1.685 125 HB2 PRO 19 HB2 PRO 19 -5.248 3.366 3.508 126 HB3 PRO 19 HB3 PRO 19 -5.209 3.093 1.778 127 HG2 PRO 19 HG2 PRO 19 -3.537 1.936 3.857 128 HG3 PRO 19 HG3 PRO 19 -3.888 1.342 2.236 129 HD2 PRO 19 HD2 PRO 19 -1.526 2.661 3.103 130 HD3 PRO 19 HD3 PRO 19 -1.965 2.180 1.457 131 H SER 20 H SER 20 -5.097 6.705 3.033 132 HA SER 20 HA SER 20 -4.098 6.782 5.798 133 HB2 SER 20 HB2 SER 20 -3.996 9.317 5.537 134 HB3 SER 20 HB3 SER 20 -2.736 8.400 4.713 135 HG SER 20 HG SER 20 -4.912 9.803 3.649 Start of MODEL 30 1 H1 ASP 1 HT1 ASP 1 -4.358 -4.742 5.760 2 H2 ASP 1 HT2 ASP 1 -5.174 -5.545 7.038 3 H3 ASP 1 HT3 ASP 1 -4.343 -4.074 7.339 4 HA ASP 1 HA ASP 1 -6.707 -4.426 5.617 5 HB2 ASP 1 HB2 ASP 1 -6.271 -3.548 8.451 6 HB3 ASP 1 HB3 ASP 1 -7.590 -2.837 7.525 7 H ALA 2 H ALA 2 -6.185 -3.179 3.897 8 HA ALA 2 HA ALA 2 -5.912 -1.300 2.659 9 HB1 ALA 2 HB1 ALA 2 -6.386 0.851 3.575 10 HB2 ALA 2 HB2 ALA 2 -6.091 0.282 5.217 11 HB3 ALA 2 HB3 ALA 2 -7.490 -0.304 4.319 12 H TYR 3 H TYR 3 -4.263 -0.189 5.627 13 HA TYR 3 HA TYR 3 -1.966 0.649 4.179 14 HB2 TYR 3 HB2 TYR 3 -2.905 1.424 6.519 15 HB3 TYR 3 HB3 TYR 3 -1.839 0.160 7.124 16 HD1 TYR 3 HD1 TYR 3 -1.991 3.436 5.444 17 HD2 TYR 3 HD2 TYR 3 0.563 0.394 6.998 18 HE1 TYR 3 HE1 TYR 3 -0.091 4.989 5.370 19 HE2 TYR 3 HE2 TYR 3 2.469 1.942 6.904 20 HH TYR 3 HH TYR 3 2.403 4.942 6.890 21 H ALA 4 H ALA 4 -2.493 -2.076 6.429 22 HA ALA 4 HA ALA 4 0.079 -3.209 6.059 23 HB1 ALA 4 HB1 ALA 4 -0.694 -5.049 7.298 24 HB2 ALA 4 HB2 ALA 4 -2.368 -4.787 6.810 25 HB3 ALA 4 HB3 ALA 4 -1.595 -3.675 7.939 26 H GLN 5 H GLN 5 -2.987 -3.518 4.360 27 HA GLN 5 HA GLN 5 -2.277 -5.768 2.773 28 HB2 GLN 5 HB2 GLN 5 -4.609 -5.169 3.100 29 HB3 GLN 5 HB3 GLN 5 -4.344 -3.596 2.360 30 HG2 GLN 5 HG2 GLN 5 -5.450 -5.009 0.787 31 HG3 GLN 5 HG3 GLN 5 -3.798 -4.735 0.238 32 HE21 GLN 5 HE21 GLN 5 -2.792 -6.469 -0.490 33 HE22 GLN 5 HE22 GLN 5 -3.109 -8.102 -0.023 34 H TRP 6 H TRP 6 -1.988 -2.271 2.389 35 HA TRP 6 HA TRP 6 -1.192 -2.192 -0.306 36 HB2 TRP 6 HB2 TRP 6 -1.863 -0.179 0.916 37 HB3 TRP 6 HB3 TRP 6 -0.472 -0.335 1.975 38 HD1 TRP 6 HD1 TRP 6 -1.225 0.292 -1.763 39 HE1 TRP 6 HE1 TRP 6 0.650 1.757 -2.715 40 HE3 TRP 6 HE3 TRP 6 1.793 0.537 2.357 41 HZ2 TRP 6 HZ2 TRP 6 3.081 2.882 -1.853 42 HZ3 TRP 6 HZ3 TRP 6 3.879 1.844 2.207 43 HH2 TRP 6 HH2 TRP 6 4.500 3.003 0.144 44 H LEU 7 H LEU 7 0.706 -2.314 2.687 45 HA LEU 7 HA LEU 7 3.249 -2.381 1.470 46 HB2 LEU 7 HB2 LEU 7 2.353 -3.438 4.153 47 HB3 LEU 7 HB3 LEU 7 4.023 -3.227 3.669 48 HG LEU 7 HG LEU 7 2.099 -0.916 3.717 49 HD11 LEU 7 HD11 LEU 7 2.185 -2.068 5.941 50 HD12 LEU 7 HD12 LEU 7 2.734 -0.392 5.942 51 HD13 LEU 7 HD13 LEU 7 3.911 -1.705 5.985 52 HD21 LEU 7 HD21 LEU 7 5.093 -1.202 3.702 53 HD22 LEU 7 HD22 LEU 7 4.281 0.308 4.120 54 HD23 LEU 7 HD23 LEU 7 4.064 -0.396 2.517 55 H ALA 8 H ALA 8 0.949 -4.904 2.336 56 HA ALA 8 HA ALA 8 2.713 -7.091 1.778 57 HB1 ALA 8 HB1 ALA 8 0.768 -8.497 2.070 58 HB2 ALA 8 HB2 ALA 8 -0.295 -7.093 1.981 59 HB3 ALA 8 HB3 ALA 8 0.815 -7.274 3.339 60 H ASP 9 H ASP 9 0.728 -5.033 -0.164 61 HA ASP 9 HA ASP 9 0.517 -6.911 -2.365 62 HB2 ASP 9 HB2 ASP 9 -0.989 -4.734 -1.564 63 HB3 ASP 9 HB3 ASP 9 -0.119 -4.117 -2.964 64 H DAL 10 H DAL 10 3.152 -5.606 -1.289 65 HA DAL 10 HA DAL 10 4.223 -5.003 -3.954 66 HB1 DAL 10 HB1 DAL 10 5.197 -6.912 -2.744 67 HB2 DAL 10 HB2 DAL 10 5.692 -5.816 -1.454 68 HB3 DAL 10 HB3 DAL 10 6.380 -5.644 -3.069 69 H GLY 11 H GLY 11 3.087 -3.296 -1.403 70 HA2 GLY 11 HA2 GLY 11 3.442 -1.193 -0.557 71 HA3 GLY 11 HA3 GLY 11 5.157 -1.446 -0.853 72 H TRP 12 H TRP 12 6.105 -0.598 -2.669 73 HA TRP 12 HA TRP 12 4.450 1.321 -4.124 74 HB2 TRP 12 HB2 TRP 12 7.371 1.122 -3.521 75 HB3 TRP 12 HB3 TRP 12 6.843 2.078 -4.906 76 HD1 TRP 12 HD1 TRP 12 7.479 2.426 -1.328 77 HE1 TRP 12 HE1 TRP 12 6.339 4.522 -0.365 78 HE3 TRP 12 HE3 TRP 12 4.367 3.539 -5.244 79 HZ2 TRP 12 HZ2 TRP 12 4.372 6.370 -1.146 80 HZ3 TRP 12 HZ3 TRP 12 2.904 5.500 -5.059 81 HH2 TRP 12 HH2 TRP 12 2.904 6.892 -3.048 82 H ALA 13 H ALA 13 4.957 -1.749 -4.618 83 HA ALA 13 HA ALA 13 5.899 -1.683 -7.362 84 HB1 ALA 13 HB1 ALA 13 6.322 -3.856 -7.107 85 HB2 ALA 13 HB2 ALA 13 4.707 -4.185 -6.481 86 HB3 ALA 13 HB3 ALA 13 5.974 -3.612 -5.396 87 H SER 14 H SER 14 2.918 -1.894 -5.553 88 HA SER 14 HA SER 14 1.187 -2.705 -7.616 89 HB2 SER 14 HB2 SER 14 -0.495 -1.290 -6.111 90 HB3 SER 14 HB3 SER 14 0.138 -2.840 -5.563 91 HG SER 14 HG SER 14 1.277 -1.857 -4.067 92 H DAL 15 H DAL 15 2.599 0.387 -6.796 93 HA DAL 15 HA DAL 15 1.453 1.523 -9.246 94 HB1 DAL 15 HB1 DAL 15 4.029 1.660 -7.976 95 HB2 DAL 15 HB2 DAL 15 3.387 3.275 -8.276 96 HB3 DAL 15 HB3 DAL 15 3.550 2.129 -9.606 97 H ARG 16 H ARG 16 0.073 1.351 -6.587 98 HA ARG 16 HA ARG 16 -0.855 4.108 -6.531 99 HB2 ARG 16 HB2 ARG 16 -2.763 3.299 -5.418 100 HB3 ARG 16 HB3 ARG 16 -2.348 1.969 -6.496 101 HG2 ARG 16 HG2 ARG 16 -1.073 0.994 -4.498 102 HG3 ARG 16 HG3 ARG 16 -1.973 2.164 -3.527 103 HD2 ARG 16 HD2 ARG 16 -4.071 1.230 -4.626 104 HD3 ARG 16 HD3 ARG 16 -3.056 -0.090 -5.202 105 HE ARG 16 HE ARG 16 -3.824 0.455 -2.435 106 HH11 ARG 16 HH11 ARG 16 -2.047 -1.553 -4.692 107 HH12 ARG 16 HH12 ARG 16 -1.872 -2.862 -3.575 108 HH21 ARG 16 HH21 ARG 16 -3.587 -1.275 -0.973 109 HH22 ARG 16 HH22 ARG 16 -2.747 -2.707 -1.467 110 HA PRO 17 HA PRO 17 1.287 5.125 -2.786 111 HB2 PRO 17 HB2 PRO 17 -0.551 7.150 -2.018 112 HB3 PRO 17 HB3 PRO 17 0.942 7.345 -2.938 113 HG2 PRO 17 HG2 PRO 17 -1.637 7.750 -3.915 114 HG3 PRO 17 HG3 PRO 17 -0.183 7.527 -4.900 115 HD2 PRO 17 HD2 PRO 17 -2.318 5.565 -4.200 116 HD3 PRO 17 HD3 PRO 17 -1.368 5.725 -5.687 117 HA PRO 18 HA PRO 18 -0.410 3.312 0.837 118 HB2 PRO 18 HB2 PRO 18 0.248 5.172 2.768 119 HB3 PRO 18 HB3 PRO 18 1.340 3.944 2.143 120 HG2 PRO 18 HG2 PRO 18 1.132 6.832 1.461 121 HG3 PRO 18 HG3 PRO 18 2.572 5.804 1.571 122 HD2 PRO 18 HD2 PRO 18 1.481 6.540 -0.790 123 HD3 PRO 18 HD3 PRO 18 2.302 4.985 -0.561 124 HA PRO 19 HA PRO 19 -4.326 5.263 1.603 125 HB2 PRO 19 HB2 PRO 19 -5.278 3.448 3.398 126 HB3 PRO 19 HB3 PRO 19 -5.205 3.174 1.668 127 HG2 PRO 19 HG2 PRO 19 -3.572 2.017 3.784 128 HG3 PRO 19 HG3 PRO 19 -3.906 1.414 2.162 129 HD2 PRO 19 HD2 PRO 19 -1.547 2.727 3.047 130 HD3 PRO 19 HD3 PRO 19 -1.970 2.237 1.399 131 H SER 20 H SER 20 -5.413 6.480 3.161 132 HA SER 20 HA SER 20 -3.765 7.398 5.351 133 HB2 SER 20 HB2 SER 20 -5.732 8.982 5.725 134 HB3 SER 20 HB3 SER 20 -4.895 9.128 4.181 135 HG SER 20 HG SER 20 -7.447 8.137 4.744
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