NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
612878 | 5mxs | 34091 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 TRP 1 H1 TRP 1 2.964 0.140 -1.673 2 H2 TRP 1 H2 TRP 1 4.206 -0.116 -0.632 3 H3 TRP 1 H3 TRP 1 4.038 1.353 -1.350 4 HA TRP 1 HA TRP 1 2.171 0.142 0.580 5 HB2 TRP 1 HB2 TRP 1 2.891 1.783 2.141 6 HB3 TRP 1 HB3 TRP 1 4.328 0.960 1.537 7 HD1 TRP 1 HD1 TRP 1 6.069 2.404 0.152 8 HE1 TRP 1 HE1 TRP 1 6.416 4.908 -0.192 9 HE3 TRP 1 HE3 TRP 1 1.566 4.080 1.888 10 HZ2 TRP 1 HZ2 TRP 1 4.912 7.345 0.206 11 HZ3 TRP 1 HZ3 TRP 1 1.039 6.505 1.872 12 HH2 TRP 1 HH2 TRP 1 2.705 8.141 1.035 13 H TYR 2 H TYR 2 2.430 2.170 -2.169 14 HA TYR 2 HA TYR 2 0.969 4.380 -1.318 15 HB2 TYR 2 HB2 TYR 2 1.574 3.303 -4.035 16 HB3 TYR 2 HB3 TYR 2 0.517 4.696 -3.826 17 HD1 TYR 2 HD1 TYR 2 3.912 3.655 -4.089 18 HD2 TYR 2 HD2 TYR 2 1.364 6.664 -2.367 19 HE1 TYR 2 HE1 TYR 2 5.856 5.183 -3.896 20 HE2 TYR 2 HE2 TYR 2 3.301 8.203 -2.180 21 HH TYR 2 HH TYR 2 6.584 7.262 -3.265 22 H HIS 3 H HIS 3 -0.441 1.324 -1.634 23 HA HIS 3 HA HIS 3 -3.070 2.227 -2.436 24 HB2 HIS 3 HB2 HIS 3 -3.767 0.026 -1.508 25 HB3 HIS 3 HB3 HIS 3 -2.454 -0.089 -2.684 26 HD2 HIS 3 HD2 HIS 3 -3.395 -1.286 0.686 27 HE1 HIS 3 HE1 HIS 3 0.836 -1.720 0.579 28 HE2 HIS 3 HE2 HIS 3 -1.291 -2.334 1.844 29 H ARG 4 H ARG 4 -1.193 2.465 0.479 30 HA ARG 4 HA ARG 4 -3.587 2.998 2.124 31 HB2 ARG 4 HB2 ARG 4 -0.636 2.952 2.874 32 HB3 ARG 4 HB3 ARG 4 -2.002 3.136 3.991 33 HG2 ARG 4 HG2 ARG 4 -2.864 0.896 3.196 34 HG3 ARG 4 HG3 ARG 4 -1.348 0.704 2.283 35 HD2 ARG 4 HD2 ARG 4 -1.616 1.088 5.295 36 HD3 ARG 4 HD3 ARG 4 -1.256 -0.433 4.472 37 HE ARG 4 HE ARG 4 0.896 0.445 3.792 38 HH11 ARG 4 HH11 ARG 4 -0.822 2.427 6.181 39 HH12 ARG 4 HH12 ARG 4 0.638 3.222 6.723 40 HH21 ARG 4 HH21 ARG 4 2.771 1.499 4.543 41 HH22 ARG 4 HH22 ARG 4 2.652 2.694 5.811 42 H LEU 5 H LEU 5 -1.924 4.772 -0.096 43 HA LEU 5 HA LEU 5 -1.111 7.117 1.264 44 HB2 LEU 5 HB2 LEU 5 -0.573 6.562 -1.089 45 HB3 LEU 5 HB3 LEU 5 -2.284 6.742 -1.519 46 HG LEU 5 HG LEU 5 -2.147 9.150 -0.717 47 HD11 LEU 5 HD11 LEU 5 0.828 8.464 -0.741 48 HD12 LEU 5 HD12 LEU 5 0.171 10.111 -0.677 49 HD13 LEU 5 HD13 LEU 5 -0.129 8.991 0.670 50 HD21 LEU 5 HD21 LEU 5 -2.093 8.520 -3.087 51 HD22 LEU 5 HD22 LEU 5 -1.034 9.909 -2.770 52 HD23 LEU 5 HD23 LEU 5 -0.329 8.288 -2.998 53 H SER 6 H SER 6 -4.336 6.045 0.174 54 HA SER 6 HA SER 6 -5.658 8.548 0.508 55 HB2 SER 6 HB2 SER 6 -6.596 6.669 -0.761 56 HB3 SER 6 HB3 SER 6 -6.701 5.698 0.728 57 HG SER 6 HG SER 6 -8.679 6.745 0.171 58 H HIS 7 H HIS 7 -4.676 6.032 2.831 59 HA HIS 7 HA HIS 7 -6.427 6.935 4.932 60 HB2 HIS 7 HB2 HIS 7 -3.884 5.271 5.049 61 HB3 HIS 7 HB3 HIS 7 -5.061 5.470 6.348 62 HD2 HIS 7 HD2 HIS 7 -6.769 3.567 6.515 63 HE1 HIS 7 HE1 HIS 7 -6.783 2.222 2.481 64 HE2 HIS 7 HE2 HIS 7 -7.705 1.802 4.822 65 H LEU 8 H LEU 8 -3.090 7.706 3.890 66 HA LEU 8 HA LEU 8 -2.460 9.292 6.247 67 HB2 LEU 8 HB2 LEU 8 -1.280 8.989 3.458 68 HB3 LEU 8 HB3 LEU 8 -0.724 10.240 4.576 69 HG LEU 8 HG LEU 8 -0.217 8.474 6.277 70 HD11 LEU 8 HD11 LEU 8 -0.693 6.615 3.903 71 HD12 LEU 8 HD12 LEU 8 0.101 6.154 5.422 72 HD13 LEU 8 HD13 LEU 8 -1.609 6.619 5.435 73 HD21 LEU 8 HD21 LEU 8 1.475 9.511 4.815 74 HD22 LEU 8 HD22 LEU 8 1.868 7.809 5.136 75 HD23 LEU 8 HD23 LEU 8 1.164 8.285 3.569 76 H HIS 9 H HIS 9 -3.624 10.004 2.903 77 HA HIS 9 HA HIS 9 -3.674 12.835 3.378 78 HB2 HIS 9 HB2 HIS 9 -4.758 11.018 1.224 79 HB3 HIS 9 HB3 HIS 9 -5.115 12.751 1.237 80 HD2 HIS 9 HD2 HIS 9 -3.592 13.892 -0.486 81 HE1 HIS 9 HE1 HIS 9 0.091 11.954 0.376 82 HE2 HIS 9 HE2 HIS 9 -1.035 13.745 -1.033 83 H SER 10 H SER 10 -5.859 10.301 4.313 84 HA SER 10 HA SER 10 -8.155 12.086 4.592 85 HB2 SER 10 HB2 SER 10 -7.549 9.309 5.691 86 HB3 SER 10 HB3 SER 10 -9.072 10.190 5.938 87 HG SER 10 HG SER 10 -7.936 9.319 3.499 88 H ARG 11 H ARG 11 -5.329 11.156 6.486 89 HA ARG 11 HA ARG 11 -6.398 12.357 8.949 90 HB2 ARG 11 HB2 ARG 11 -3.759 11.028 8.229 91 HB3 ARG 11 HB3 ARG 11 -4.122 11.706 9.834 92 HG2 ARG 11 HG2 ARG 11 -6.036 10.201 10.083 93 HG3 ARG 11 HG3 ARG 11 -5.769 9.536 8.464 94 HD2 ARG 11 HD2 ARG 11 -3.525 8.751 9.158 95 HD3 ARG 11 HD3 ARG 11 -3.782 9.412 10.778 96 HE ARG 11 HE ARG 11 -5.175 7.077 9.556 97 HH11 ARG 11 HH11 ARG 11 -4.548 9.087 12.408 98 HH12 ARG 11 HH12 ARG 11 -5.245 7.922 13.511 99 HH21 ARG 11 HH21 ARG 11 -6.056 5.590 11.023 100 HH22 ARG 11 HH22 ARG 11 -6.082 5.949 12.732 101 H LEU 12 H LEU 12 -4.789 13.429 6.140 102 HA LEU 12 HA LEU 12 -3.218 15.561 7.315 103 HB2 LEU 12 HB2 LEU 12 -2.710 14.591 5.112 104 HB3 LEU 12 HB3 LEU 12 -4.329 15.016 4.538 105 HG LEU 12 HG LEU 12 -3.766 17.454 4.856 106 HD11 LEU 12 HD11 LEU 12 -0.969 16.316 5.273 107 HD12 LEU 12 HD12 LEU 12 -1.361 18.035 5.049 108 HD13 LEU 12 HD13 LEU 12 -1.924 17.182 6.502 109 HD21 LEU 12 HD21 LEU 12 -1.990 15.836 3.003 110 HD22 LEU 12 HD22 LEU 12 -3.667 16.356 2.696 111 HD23 LEU 12 HD23 LEU 12 -2.380 17.569 2.842 112 H GLN 13 H GLN 13 -6.596 15.118 6.523 113 HA GLN 13 HA GLN 13 -7.227 17.824 5.933 114 HB2 GLN 13 HB2 GLN 13 -9.037 15.646 7.049 115 HB3 GLN 13 HB3 GLN 13 -9.551 17.104 6.183 116 HG2 GLN 13 HG2 GLN 13 -7.905 14.792 5.067 117 HG3 GLN 13 HG3 GLN 13 -9.580 15.163 4.669 118 HE21 GLN 13 HE21 GLN 13 -7.179 14.969 2.910 119 HE22 GLN 13 HE22 GLN 13 -7.099 16.501 2.069 120 H ASP 14 H ASP 14 -8.657 19.243 7.250 121 HA ASP 14 HA ASP 14 -7.553 19.524 9.899 122 HB2 ASP 14 HB2 ASP 14 -9.015 21.596 9.967 123 HB3 ASP 14 HB3 ASP 14 -7.688 21.524 8.804 124 HN1 NH2 15 HN1 NH2 15 -9.948 17.508 8.976 125 HN2 NH2 15 HN2 NH2 15 -10.922 17.538 10.435 Start of MODEL 2 1 H1 TRP 1 H1 TRP 1 4.310 0.196 -0.745 2 H2 TRP 1 H2 TRP 1 4.102 1.631 -1.515 3 H3 TRP 1 H3 TRP 1 3.042 0.394 -1.775 4 HA TRP 1 HA TRP 1 2.300 0.460 0.496 5 HB2 TRP 1 HB2 TRP 1 3.041 2.153 1.991 6 HB3 TRP 1 HB3 TRP 1 4.462 1.329 1.378 7 HD1 TRP 1 HD1 TRP 1 6.151 2.763 -0.102 8 HE1 TRP 1 HE1 TRP 1 6.447 5.258 -0.523 9 HE3 TRP 1 HE3 TRP 1 1.671 4.421 1.714 10 HZ2 TRP 1 HZ2 TRP 1 4.913 7.687 -0.166 11 HZ3 TRP 1 HZ3 TRP 1 1.112 6.833 1.655 12 HH2 TRP 1 HH2 TRP 1 2.721 8.471 0.722 13 H TYR 2 H TYR 2 2.487 2.425 -2.316 14 HA TYR 2 HA TYR 2 1.003 4.628 -1.495 15 HB2 TYR 2 HB2 TYR 2 1.564 3.488 -4.197 16 HB3 TYR 2 HB3 TYR 2 0.481 4.863 -3.993 17 HD1 TYR 2 HD1 TYR 2 1.309 6.906 -2.677 18 HD2 TYR 2 HD2 TYR 2 3.906 3.864 -4.263 19 HE1 TYR 2 HE1 TYR 2 3.219 8.487 -2.567 20 HE2 TYR 2 HE2 TYR 2 5.823 5.444 -4.157 21 HH TYR 2 HH TYR 2 5.448 8.802 -2.981 22 H HIS 3 H HIS 3 -0.361 1.527 -1.794 23 HA HIS 3 HA HIS 3 -3.021 2.408 -2.530 24 HB2 HIS 3 HB2 HIS 3 -3.671 0.177 -1.650 25 HB3 HIS 3 HB3 HIS 3 -2.371 0.106 -2.848 26 HD2 HIS 3 HD2 HIS 3 -3.259 -1.214 0.477 27 HE1 HIS 3 HE1 HIS 3 0.976 -1.568 0.335 28 HE2 HIS 3 HE2 HIS 3 -1.132 -2.280 1.574 29 H ARG 4 H ARG 4 -1.107 2.617 0.349 30 HA ARG 4 HA ARG 4 -3.467 3.051 2.068 31 HB2 ARG 4 HB2 ARG 4 -0.487 3.026 2.703 32 HB3 ARG 4 HB3 ARG 4 -1.798 3.239 3.881 33 HG2 ARG 4 HG2 ARG 4 -2.716 1.020 3.240 34 HG3 ARG 4 HG3 ARG 4 -1.371 0.801 2.101 35 HD2 ARG 4 HD2 ARG 4 -0.883 -0.370 4.194 36 HD3 ARG 4 HD3 ARG 4 0.238 0.973 3.974 37 HE ARG 4 HE ARG 4 -0.667 2.058 5.821 38 HH11 ARG 4 HH11 ARG 4 -2.713 -0.695 4.955 39 HH12 ARG 4 HH12 ARG 4 -3.647 -0.600 6.433 40 HH21 ARG 4 HH21 ARG 4 -1.908 2.154 7.721 41 HH22 ARG 4 HH22 ARG 4 -3.200 1.007 7.983 42 H LEU 5 H LEU 5 -1.964 4.935 -0.159 43 HA LEU 5 HA LEU 5 -1.167 7.261 1.245 44 HB2 LEU 5 HB2 LEU 5 -0.695 6.792 -1.142 45 HB3 LEU 5 HB3 LEU 5 -2.425 6.932 -1.503 46 HG LEU 5 HG LEU 5 -2.322 9.327 -0.637 47 HD11 LEU 5 HD11 LEU 5 -0.257 9.178 0.686 48 HD12 LEU 5 HD12 LEU 5 0.669 8.721 -0.771 49 HD13 LEU 5 HD13 LEU 5 -0.028 10.342 -0.630 50 HD21 LEU 5 HD21 LEU 5 -2.332 8.779 -3.018 51 HD22 LEU 5 HD22 LEU 5 -1.284 10.176 -2.693 52 HD23 LEU 5 HD23 LEU 5 -0.560 8.579 -3.000 53 H SER 6 H SER 6 -4.398 6.137 0.227 54 HA SER 6 HA SER 6 -5.753 8.603 0.696 55 HB2 SER 6 HB2 SER 6 -6.687 6.772 -0.637 56 HB3 SER 6 HB3 SER 6 -6.721 5.716 0.789 57 HG SER 6 HG SER 6 -8.183 8.109 0.393 58 H HIS 7 H HIS 7 -4.675 6.008 2.875 59 HA HIS 7 HA HIS 7 -6.407 6.755 5.052 60 HB2 HIS 7 HB2 HIS 7 -3.808 5.174 5.017 61 HB3 HIS 7 HB3 HIS 7 -4.947 5.266 6.364 62 HD2 HIS 7 HD2 HIS 7 -6.578 3.280 6.483 63 HE1 HIS 7 HE1 HIS 7 -6.723 2.177 2.378 64 HE2 HIS 7 HE2 HIS 7 -7.551 1.604 4.722 65 H LEU 8 H LEU 8 -3.180 7.743 3.930 66 HA LEU 8 HA LEU 8 -2.544 9.236 6.348 67 HB2 LEU 8 HB2 LEU 8 -1.355 9.018 3.557 68 HB3 LEU 8 HB3 LEU 8 -0.849 10.281 4.677 69 HG LEU 8 HG LEU 8 -0.302 8.517 6.376 70 HD11 LEU 8 HD11 LEU 8 -0.656 6.663 3.981 71 HD12 LEU 8 HD12 LEU 8 0.118 6.221 5.520 72 HD13 LEU 8 HD13 LEU 8 -1.608 6.626 5.489 73 HD21 LEU 8 HD21 LEU 8 1.826 7.932 5.229 74 HD22 LEU 8 HD22 LEU 8 1.113 8.418 3.673 75 HD23 LEU 8 HD23 LEU 8 1.379 9.630 4.951 76 H HIS 9 H HIS 9 -3.740 10.020 3.015 77 HA HIS 9 HA HIS 9 -3.837 12.824 3.559 78 HB2 HIS 9 HB2 HIS 9 -4.954 11.025 1.408 79 HB3 HIS 9 HB3 HIS 9 -5.364 12.748 1.468 80 HD2 HIS 9 HD2 HIS 9 -3.937 13.942 -0.308 81 HE1 HIS 9 HE1 HIS 9 -0.158 12.152 0.486 82 HE2 HIS 9 HE2 HIS 9 -1.382 13.916 -0.897 83 H SER 10 H SER 10 -6.066 10.204 4.310 84 HA SER 10 HA SER 10 -8.342 11.940 4.771 85 HB2 SER 10 HB2 SER 10 -7.689 9.135 5.758 86 HB3 SER 10 HB3 SER 10 -9.243 9.967 5.999 87 HG SER 10 HG SER 10 -8.033 9.182 3.567 88 H ARG 11 H ARG 11 -5.387 11.510 6.392 89 HA ARG 11 HA ARG 11 -6.525 12.530 8.954 90 HB2 ARG 11 HB2 ARG 11 -4.043 10.889 8.349 91 HB3 ARG 11 HB3 ARG 11 -4.360 11.665 9.916 92 HG2 ARG 11 HG2 ARG 11 -6.447 10.408 10.167 93 HG3 ARG 11 HG3 ARG 11 -6.232 9.666 8.566 94 HD2 ARG 11 HD2 ARG 11 -4.214 8.518 9.304 95 HD3 ARG 11 HD3 ARG 11 -4.244 9.377 10.850 96 HE ARG 11 HE ARG 11 -5.824 7.908 11.657 97 HH11 ARG 11 HH11 ARG 11 -5.665 7.540 8.136 98 HH12 ARG 11 HH12 ARG 11 -6.733 6.152 8.138 99 HH21 ARG 11 HH21 ARG 11 -7.172 6.089 11.606 100 HH22 ARG 11 HH22 ARG 11 -7.567 5.336 10.076 101 H LEU 12 H LEU 12 -4.634 13.331 6.198 102 HA LEU 12 HA LEU 12 -3.050 15.428 7.431 103 HB2 LEU 12 HB2 LEU 12 -2.359 14.322 5.348 104 HB3 LEU 12 HB3 LEU 12 -3.882 14.803 4.572 105 HG LEU 12 HG LEU 12 -3.214 17.220 4.881 106 HD11 LEU 12 HD11 LEU 12 -1.586 16.915 6.726 107 HD12 LEU 12 HD12 LEU 12 -0.547 15.949 5.658 108 HD13 LEU 12 HD13 LEU 12 -0.820 17.682 5.328 109 HD21 LEU 12 HD21 LEU 12 -2.914 16.040 2.764 110 HD22 LEU 12 HD22 LEU 12 -1.591 17.192 3.046 111 HD23 LEU 12 HD23 LEU 12 -1.326 15.445 3.294 112 H GLN 13 H GLN 13 -6.278 15.102 6.014 113 HA GLN 13 HA GLN 13 -6.712 17.873 5.517 114 HB2 GLN 13 HB2 GLN 13 -9.075 17.203 5.282 115 HB3 GLN 13 HB3 GLN 13 -7.987 16.119 4.392 116 HG2 GLN 13 HG2 GLN 13 -8.104 14.467 6.236 117 HG3 GLN 13 HG3 GLN 13 -9.174 15.545 7.143 118 HE21 GLN 13 HE21 GLN 13 -10.106 13.065 6.734 119 HE22 GLN 13 HE22 GLN 13 -11.362 13.058 5.512 120 H ASP 14 H ASP 14 -8.329 19.246 6.622 121 HA ASP 14 HA ASP 14 -7.803 19.315 9.446 122 HB2 ASP 14 HB2 ASP 14 -9.448 21.077 7.629 123 HB3 ASP 14 HB3 ASP 14 -9.344 21.324 9.372 124 HN1 NH2 15 HN1 NH2 15 -10.004 17.388 7.900 125 HN2 NH2 15 HN2 NH2 15 -11.179 17.261 9.191 Start of MODEL 3 1 H1 TRP 1 H1 TRP 1 2.949 0.602 -2.231 2 H2 TRP 1 H2 TRP 1 4.307 0.445 -1.317 3 H3 TRP 1 H3 TRP 1 3.973 1.882 -2.044 4 HA TRP 1 HA TRP 1 2.396 0.625 0.101 5 HB2 TRP 1 HB2 TRP 1 3.199 2.340 1.541 6 HB3 TRP 1 HB3 TRP 1 4.600 1.586 0.788 7 HD1 TRP 1 HD1 TRP 1 6.082 3.085 -0.806 8 HE1 TRP 1 HE1 TRP 1 6.234 5.595 -1.246 9 HE3 TRP 1 HE3 TRP 1 1.718 4.552 1.404 10 HZ2 TRP 1 HZ2 TRP 1 4.659 7.966 -0.701 11 HZ3 TRP 1 HZ3 TRP 1 1.058 6.941 1.409 12 HH2 TRP 1 HH2 TRP 1 2.517 8.651 0.372 13 H TYR 2 H TYR 2 2.255 2.579 -2.706 14 HA TYR 2 HA TYR 2 0.756 4.726 -1.742 15 HB2 TYR 2 HB2 TYR 2 1.160 3.640 -4.498 16 HB3 TYR 2 HB3 TYR 2 0.038 4.960 -4.191 17 HD1 TYR 2 HD1 TYR 2 0.871 7.024 -2.923 18 HD2 TYR 2 HD2 TYR 2 3.468 4.115 -4.724 19 HE1 TYR 2 HE1 TYR 2 2.715 8.689 -2.938 20 HE2 TYR 2 HE2 TYR 2 5.327 5.765 -4.725 21 HH TYR 2 HH TYR 2 4.895 9.095 -3.486 22 H HIS 3 H HIS 3 -0.470 1.577 -1.895 23 HA HIS 3 HA HIS 3 -3.209 2.315 -2.454 24 HB2 HIS 3 HB2 HIS 3 -3.690 0.077 -1.481 25 HB3 HIS 3 HB3 HIS 3 -2.475 0.044 -2.763 26 HD2 HIS 3 HD2 HIS 3 -3.064 -1.254 0.637 27 HE1 HIS 3 HE1 HIS 3 1.166 -1.379 0.203 28 HE2 HIS 3 HE2 HIS 3 -0.816 -2.174 1.605 29 H ARG 4 H ARG 4 -1.094 2.678 0.268 30 HA ARG 4 HA ARG 4 -3.335 3.093 2.144 31 HB2 ARG 4 HB2 ARG 4 -0.318 3.142 2.549 32 HB3 ARG 4 HB3 ARG 4 -1.537 3.378 3.821 33 HG2 ARG 4 HG2 ARG 4 -2.466 1.123 3.341 34 HG3 ARG 4 HG3 ARG 4 -1.200 0.872 2.117 35 HD2 ARG 4 HD2 ARG 4 0.534 1.176 3.851 36 HD3 ARG 4 HD3 ARG 4 -0.725 1.416 5.072 37 HE ARG 4 HE ARG 4 -1.508 -0.930 4.480 38 HH11 ARG 4 HH11 ARG 4 1.878 0.044 4.099 39 HH12 ARG 4 HH12 ARG 4 2.475 -1.591 4.269 40 HH21 ARG 4 HH21 ARG 4 -0.690 -3.034 4.682 41 HH22 ARG 4 HH22 ARG 4 1.031 -3.326 4.591 42 H LEU 5 H LEU 5 -2.085 4.943 -0.249 43 HA LEU 5 HA LEU 5 -1.222 7.313 1.031 44 HB2 LEU 5 HB2 LEU 5 -0.972 6.807 -1.397 45 HB3 LEU 5 HB3 LEU 5 -2.727 6.937 -1.585 46 HG LEU 5 HG LEU 5 -2.560 9.337 -0.747 47 HD11 LEU 5 HD11 LEU 5 0.410 8.742 -1.194 48 HD12 LEU 5 HD12 LEU 5 -0.286 10.369 -0.994 49 HD13 LEU 5 HD13 LEU 5 -0.355 9.200 0.345 50 HD21 LEU 5 HD21 LEU 5 -1.766 10.183 -2.899 51 HD22 LEU 5 HD22 LEU 5 -1.035 8.604 -3.274 52 HD23 LEU 5 HD23 LEU 5 -2.802 8.757 -3.119 53 H SER 6 H SER 6 -4.497 6.102 0.321 54 HA SER 6 HA SER 6 -5.866 8.535 0.931 55 HB2 SER 6 HB2 SER 6 -6.876 6.707 -0.358 56 HB3 SER 6 HB3 SER 6 -6.772 5.631 1.050 57 HG SER 6 HG SER 6 -8.294 8.010 0.817 58 H HIS 7 H HIS 7 -4.574 5.904 2.958 59 HA HIS 7 HA HIS 7 -6.125 6.582 5.291 60 HB2 HIS 7 HB2 HIS 7 -3.511 5.058 5.013 61 HB3 HIS 7 HB3 HIS 7 -4.537 5.107 6.450 62 HD2 HIS 7 HD2 HIS 7 -6.079 3.062 6.673 63 HE1 HIS 7 HE1 HIS 7 -6.577 2.054 2.576 64 HE2 HIS 7 HE2 HIS 7 -7.164 1.396 4.972 65 H LEU 8 H LEU 8 -3.180 7.857 3.830 66 HA LEU 8 HA LEU 8 -2.412 9.302 6.284 67 HB2 LEU 8 HB2 LEU 8 -1.312 9.091 3.461 68 HB3 LEU 8 HB3 LEU 8 -0.803 10.380 4.562 69 HG LEU 8 HG LEU 8 -0.135 8.666 6.253 70 HD11 LEU 8 HD11 LEU 8 0.276 6.355 5.437 71 HD12 LEU 8 HD12 LEU 8 -1.456 6.730 5.484 72 HD13 LEU 8 HD13 LEU 8 -0.586 6.742 3.929 73 HD21 LEU 8 HD21 LEU 8 1.161 8.489 3.503 74 HD22 LEU 8 HD22 LEU 8 1.461 9.753 4.718 75 HD23 LEU 8 HD23 LEU 8 1.937 8.067 5.044 76 H HIS 9 H HIS 9 -3.678 10.094 2.976 77 HA HIS 9 HA HIS 9 -3.746 12.901 3.547 78 HB2 HIS 9 HB2 HIS 9 -4.865 11.147 1.364 79 HB3 HIS 9 HB3 HIS 9 -5.253 12.873 1.453 80 HD2 HIS 9 HD2 HIS 9 -3.775 14.217 -0.129 81 HE1 HIS 9 HE1 HIS 9 -0.084 12.162 0.351 82 HE2 HIS 9 HE2 HIS 9 -1.246 14.106 -0.809 83 H SER 10 H SER 10 -6.146 10.330 4.094 84 HA SER 10 HA SER 10 -8.312 12.218 4.513 85 HB2 SER 10 HB2 SER 10 -9.519 10.292 5.416 86 HB3 SER 10 HB3 SER 10 -8.744 9.887 3.872 87 HG SER 10 HG SER 10 -7.251 8.717 4.911 88 H ARG 11 H ARG 11 -5.519 11.512 6.295 89 HA ARG 11 HA ARG 11 -6.798 12.417 8.837 90 HB2 ARG 11 HB2 ARG 11 -4.220 10.873 8.359 91 HB3 ARG 11 HB3 ARG 11 -4.827 11.399 9.936 92 HG2 ARG 11 HG2 ARG 11 -6.179 9.429 8.037 93 HG3 ARG 11 HG3 ARG 11 -5.346 9.030 9.549 94 HD2 ARG 11 HD2 ARG 11 -7.900 10.652 9.239 95 HD3 ARG 11 HD3 ARG 11 -7.763 9.013 9.870 96 HE ARG 11 HE ARG 11 -6.321 10.044 11.717 97 HH11 ARG 11 HH11 ARG 11 -8.906 11.852 10.096 98 HH12 ARG 11 HH12 ARG 11 -9.164 12.911 11.462 99 HH21 ARG 11 HH21 ARG 11 -6.677 11.456 13.454 100 HH22 ARG 11 HH22 ARG 11 -7.921 12.684 13.348 101 H LEU 12 H LEU 12 -4.706 13.301 6.253 102 HA LEU 12 HA LEU 12 -3.155 15.278 7.725 103 HB2 LEU 12 HB2 LEU 12 -2.301 14.218 5.679 104 HB3 LEU 12 HB3 LEU 12 -3.716 14.780 4.779 105 HG LEU 12 HG LEU 12 -3.015 17.160 5.227 106 HD11 LEU 12 HD11 LEU 12 -0.662 17.533 5.921 107 HD12 LEU 12 HD12 LEU 12 -1.585 16.739 7.221 108 HD13 LEU 12 HD13 LEU 12 -0.474 15.790 6.217 109 HD21 LEU 12 HD21 LEU 12 -2.544 16.035 3.117 110 HD22 LEU 12 HD22 LEU 12 -1.212 17.130 3.559 111 HD23 LEU 12 HD23 LEU 12 -1.031 15.370 3.782 112 H GLN 13 H GLN 13 -6.231 15.139 5.978 113 HA GLN 13 HA GLN 13 -6.529 17.931 5.526 114 HB2 GLN 13 HB2 GLN 13 -8.879 17.366 5.081 115 HB3 GLN 13 HB3 GLN 13 -7.783 16.219 4.294 116 HG2 GLN 13 HG2 GLN 13 -8.136 14.597 6.117 117 HG3 GLN 13 HG3 GLN 13 -9.213 15.733 6.942 118 HE21 GLN 13 HE21 GLN 13 -10.227 13.276 6.418 119 HE22 GLN 13 HE22 GLN 13 -11.387 13.357 5.106 120 H ASP 14 H ASP 14 -8.121 19.360 6.532 121 HA ASP 14 HA ASP 14 -8.789 20.556 8.269 122 HB2 ASP 14 HB2 ASP 14 -9.816 17.870 9.129 123 HB3 ASP 14 HB3 ASP 14 -10.149 19.353 10.034 124 HN1 NH2 15 HN1 NH2 15 -5.986 19.343 8.536 125 HN2 NH2 15 HN2 NH2 15 -5.577 19.754 10.189 Start of MODEL 4 1 H1 TRP 1 H1 TRP 1 3.044 0.534 -1.995 2 H2 TRP 1 H2 TRP 1 4.336 0.320 -1.005 3 H3 TRP 1 H3 TRP 1 4.082 1.783 -1.712 4 HA TRP 1 HA TRP 1 2.354 0.507 0.303 5 HB2 TRP 1 HB2 TRP 1 3.087 2.169 1.827 6 HB3 TRP 1 HB3 TRP 1 4.519 1.398 1.151 7 HD1 TRP 1 HD1 TRP 1 6.135 2.906 -0.315 8 HE1 TRP 1 HE1 TRP 1 6.377 5.416 -0.675 9 HE3 TRP 1 HE3 TRP 1 1.668 4.417 1.648 10 HZ2 TRP 1 HZ2 TRP 1 4.798 7.803 -0.212 11 HZ3 TRP 1 HZ3 TRP 1 1.056 6.812 1.664 12 HH2 TRP 1 HH2 TRP 1 2.609 8.514 0.739 13 H TYR 2 H TYR 2 2.398 2.532 -2.463 14 HA TYR 2 HA TYR 2 0.901 4.690 -1.528 15 HB2 TYR 2 HB2 TYR 2 1.406 3.644 -4.279 16 HB3 TYR 2 HB3 TYR 2 0.308 4.992 -4.007 17 HD1 TYR 2 HD1 TYR 2 3.754 4.086 -4.399 18 HD2 TYR 2 HD2 TYR 2 1.123 7.000 -2.636 19 HE1 TYR 2 HE1 TYR 2 5.634 5.703 -4.274 20 HE2 TYR 2 HE2 TYR 2 2.995 8.622 -2.512 21 HH TYR 2 HH TYR 2 5.212 9.001 -2.941 22 H HIS 3 H HIS 3 -0.401 1.576 -1.850 23 HA HIS 3 HA HIS 3 -3.091 2.396 -2.501 24 HB2 HIS 3 HB2 HIS 3 -3.668 0.150 -1.597 25 HB3 HIS 3 HB3 HIS 3 -2.403 0.111 -2.831 26 HD2 HIS 3 HD2 HIS 3 -3.166 -1.211 0.543 27 HE1 HIS 3 HE1 HIS 3 1.072 -1.472 0.242 28 HE2 HIS 3 HE2 HIS 3 -0.975 -2.211 1.578 29 H ARG 4 H ARG 4 -1.105 2.658 0.319 30 HA ARG 4 HA ARG 4 -3.410 3.046 2.113 31 HB2 ARG 4 HB2 ARG 4 -0.413 3.107 2.627 32 HB3 ARG 4 HB3 ARG 4 -1.674 3.291 3.864 33 HG2 ARG 4 HG2 ARG 4 -2.553 1.035 3.286 34 HG3 ARG 4 HG3 ARG 4 -1.259 0.853 2.080 35 HD2 ARG 4 HD2 ARG 4 -0.620 -0.287 4.139 36 HD3 ARG 4 HD3 ARG 4 0.441 1.101 3.867 37 HE ARG 4 HE ARG 4 -1.863 1.070 5.791 38 HH11 ARG 4 HH11 ARG 4 1.423 2.119 4.940 39 HH12 ARG 4 HH12 ARG 4 1.642 2.974 6.449 40 HH21 ARG 4 HH21 ARG 4 -1.526 2.207 7.720 41 HH22 ARG 4 HH22 ARG 4 -0.011 3.031 8.004 42 H LEU 5 H LEU 5 -2.013 4.948 -0.178 43 HA LEU 5 HA LEU 5 -1.207 7.289 1.186 44 HB2 LEU 5 HB2 LEU 5 -0.807 6.792 -1.217 45 HB3 LEU 5 HB3 LEU 5 -2.544 6.944 -1.522 46 HG LEU 5 HG LEU 5 -2.397 9.336 -0.661 47 HD11 LEU 5 HD11 LEU 5 -0.288 9.192 0.580 48 HD12 LEU 5 HD12 LEU 5 0.582 8.709 -0.901 49 HD13 LEU 5 HD13 LEU 5 -0.114 10.340 -0.764 50 HD21 LEU 5 HD21 LEU 5 -2.505 8.758 -3.036 51 HD22 LEU 5 HD22 LEU 5 -1.451 10.164 -2.764 52 HD23 LEU 5 HD23 LEU 5 -0.732 8.565 -3.082 53 H SER 6 H SER 6 -4.449 6.111 0.259 54 HA SER 6 HA SER 6 -5.821 8.569 0.760 55 HB2 SER 6 HB2 SER 6 -6.747 6.727 -0.597 56 HB3 SER 6 HB3 SER 6 -6.811 5.692 0.845 57 HG SER 6 HG SER 6 -8.273 7.163 1.756 58 H HIS 7 H HIS 7 -4.562 6.067 2.905 59 HA HIS 7 HA HIS 7 -6.320 6.730 5.117 60 HB2 HIS 7 HB2 HIS 7 -3.711 5.172 5.024 61 HB3 HIS 7 HB3 HIS 7 -4.823 5.246 6.390 62 HD2 HIS 7 HD2 HIS 7 -6.437 3.264 6.546 63 HE1 HIS 7 HE1 HIS 7 -6.635 2.140 2.446 64 HE2 HIS 7 HE2 HIS 7 -7.416 1.564 4.810 65 H LEU 8 H LEU 8 -3.146 7.775 3.911 66 HA LEU 8 HA LEU 8 -2.490 9.264 6.341 67 HB2 LEU 8 HB2 LEU 8 -1.316 9.065 3.543 68 HB3 LEU 8 HB3 LEU 8 -0.807 10.313 4.684 69 HG LEU 8 HG LEU 8 -0.244 8.524 6.354 70 HD11 LEU 8 HD11 LEU 8 -0.643 6.707 3.939 71 HD12 LEU 8 HD12 LEU 8 0.153 6.234 5.464 72 HD13 LEU 8 HD13 LEU 8 -1.568 6.638 5.459 73 HD21 LEU 8 HD21 LEU 8 1.425 9.640 4.941 74 HD22 LEU 8 HD22 LEU 8 1.861 7.937 5.207 75 HD23 LEU 8 HD23 LEU 8 1.158 8.442 3.653 76 H HIS 9 H HIS 9 -3.686 10.071 3.017 77 HA HIS 9 HA HIS 9 -3.759 12.878 3.566 78 HB2 HIS 9 HB2 HIS 9 -4.906 11.107 1.408 79 HB3 HIS 9 HB3 HIS 9 -5.286 12.832 1.480 80 HD2 HIS 9 HD2 HIS 9 -3.834 14.092 -0.214 81 HE1 HIS 9 HE1 HIS 9 -0.104 12.142 0.405 82 HE2 HIS 9 HE2 HIS 9 -1.293 14.013 -0.854 83 H SER 10 H SER 10 -6.025 10.267 4.277 84 HA SER 10 HA SER 10 -8.310 12.004 4.675 85 HB2 SER 10 HB2 SER 10 -8.575 9.629 4.205 86 HB3 SER 10 HB3 SER 10 -7.655 9.212 5.676 87 HG SER 10 HG SER 10 -9.950 9.149 5.958 88 H ARG 11 H ARG 11 -5.426 11.322 6.471 89 HA ARG 11 HA ARG 11 -6.597 12.436 8.968 90 HB2 ARG 11 HB2 ARG 11 -4.043 10.909 8.351 91 HB3 ARG 11 HB3 ARG 11 -4.363 11.675 9.919 92 HG2 ARG 11 HG2 ARG 11 -6.392 10.348 10.210 93 HG3 ARG 11 HG3 ARG 11 -6.174 9.598 8.613 94 HD2 ARG 11 HD2 ARG 11 -4.085 8.562 9.333 95 HD3 ARG 11 HD3 ARG 11 -4.143 9.430 10.875 96 HE ARG 11 HE ARG 11 -5.633 7.882 11.705 97 HH11 ARG 11 HH11 ARG 11 -5.498 7.492 8.181 98 HH12 ARG 11 HH12 ARG 11 -6.485 6.046 8.213 99 HH21 ARG 11 HH21 ARG 11 -6.891 6.007 11.685 100 HH22 ARG 11 HH22 ARG 11 -7.250 5.205 10.174 101 H LEU 12 H LEU 12 -4.564 13.225 6.262 102 HA LEU 12 HA LEU 12 -3.086 15.372 7.517 103 HB2 LEU 12 HB2 LEU 12 -2.336 14.240 5.456 104 HB3 LEU 12 HB3 LEU 12 -3.827 14.736 4.636 105 HG LEU 12 HG LEU 12 -3.149 17.149 4.945 106 HD11 LEU 12 HD11 LEU 12 -0.771 17.598 5.456 107 HD12 LEU 12 HD12 LEU 12 -1.580 16.839 6.842 108 HD13 LEU 12 HD13 LEU 12 -0.511 15.871 5.801 109 HD21 LEU 12 HD21 LEU 12 -2.803 15.954 2.853 110 HD22 LEU 12 HD22 LEU 12 -1.472 17.094 3.169 111 HD23 LEU 12 HD23 LEU 12 -1.228 15.349 3.432 112 H GLN 13 H GLN 13 -6.272 15.067 5.984 113 HA GLN 13 HA GLN 13 -6.629 17.860 5.498 114 HB2 GLN 13 HB2 GLN 13 -8.983 17.224 5.097 115 HB3 GLN 13 HB3 GLN 13 -7.841 16.155 4.255 116 HG2 GLN 13 HG2 GLN 13 -8.097 14.459 6.023 117 HG3 GLN 13 HG3 GLN 13 -9.187 15.529 6.919 118 HE21 GLN 13 HE21 GLN 13 -10.110 13.045 6.347 119 HE22 GLN 13 HE22 GLN 13 -11.312 13.112 5.072 120 H ASP 14 H ASP 14 -6.483 16.225 8.455 121 HA ASP 14 HA ASP 14 -8.565 17.703 9.802 122 HB2 ASP 14 HB2 ASP 14 -6.372 15.887 10.794 123 HB3 ASP 14 HB3 ASP 14 -7.474 16.743 11.875 124 HN1 NH2 15 HN1 NH2 15 -5.738 18.871 8.595 125 HN2 NH2 15 HN2 NH2 15 -5.447 20.144 9.761 Start of MODEL 5 1 H1 TRP 1 H1 TRP 1 3.371 0.774 -1.369 2 H2 TRP 1 H2 TRP 1 4.702 0.825 -0.409 3 H3 TRP 1 H3 TRP 1 4.300 2.138 -1.310 4 HA TRP 1 HA TRP 1 2.748 1.037 0.927 5 HB2 TRP 1 HB2 TRP 1 3.392 2.959 2.172 6 HB3 TRP 1 HB3 TRP 1 4.863 2.221 1.555 7 HD1 TRP 1 HD1 TRP 1 6.279 3.629 -0.210 8 HE1 TRP 1 HE1 TRP 1 6.269 6.077 -0.923 9 HE3 TRP 1 HE3 TRP 1 1.774 5.032 1.762 10 HZ2 TRP 1 HZ2 TRP 1 4.519 8.374 -0.686 11 HZ3 TRP 1 HZ3 TRP 1 0.961 7.355 1.491 12 HH2 TRP 1 HH2 TRP 1 2.318 9.027 0.277 13 H TYR 2 H TYR 2 2.559 2.621 -2.098 14 HA TYR 2 HA TYR 2 0.907 4.773 -1.442 15 HB2 TYR 2 HB2 TYR 2 1.455 3.374 -4.028 16 HB3 TYR 2 HB3 TYR 2 0.258 4.663 -3.920 17 HD1 TYR 2 HD1 TYR 2 0.943 6.907 -2.907 18 HD2 TYR 2 HD2 TYR 2 3.751 3.941 -4.245 19 HE1 TYR 2 HE1 TYR 2 2.701 8.656 -3.074 20 HE2 TYR 2 HE2 TYR 2 5.521 5.677 -4.402 21 HH TYR 2 HH TYR 2 4.879 9.118 -3.617 22 H HIS 3 H HIS 3 -0.119 1.553 -1.242 23 HA HIS 3 HA HIS 3 -2.894 2.041 -1.926 24 HB2 HIS 3 HB2 HIS 3 -3.249 -0.096 -0.732 25 HB3 HIS 3 HB3 HIS 3 -1.996 -0.198 -1.977 26 HD2 HIS 3 HD2 HIS 3 -2.609 -1.126 1.537 27 HE1 HIS 3 HE1 HIS 3 1.636 -1.047 1.219 28 HE2 HIS 3 HE2 HIS 3 -0.325 -1.795 2.659 29 H ARG 4 H ARG 4 -0.861 2.838 0.757 30 HA ARG 4 HA ARG 4 -3.137 3.293 2.577 31 HB2 ARG 4 HB2 ARG 4 -0.149 3.761 2.948 32 HB3 ARG 4 HB3 ARG 4 -1.401 3.918 4.198 33 HG2 ARG 4 HG2 ARG 4 -1.960 1.500 3.896 34 HG3 ARG 4 HG3 ARG 4 -0.623 1.361 2.731 35 HD2 ARG 4 HD2 ARG 4 0.971 2.121 4.467 36 HD3 ARG 4 HD3 ARG 4 -0.353 2.284 5.628 37 HE ARG 4 HE ARG 4 0.920 -0.201 4.696 38 HH11 ARG 4 HH11 ARG 4 -1.842 1.226 6.392 39 HH12 ARG 4 HH12 ARG 4 -2.236 -0.260 7.225 40 HH21 ARG 4 HH21 ARG 4 0.373 -2.112 5.797 41 HH22 ARG 4 HH22 ARG 4 -0.992 -2.133 6.888 42 H LEU 5 H LEU 5 -2.011 4.931 -0.046 43 HA LEU 5 HA LEU 5 -1.357 7.498 0.972 44 HB2 LEU 5 HB2 LEU 5 -0.897 6.764 -1.339 45 HB3 LEU 5 HB3 LEU 5 -2.640 6.680 -1.662 46 HG LEU 5 HG LEU 5 -2.767 9.158 -1.059 47 HD11 LEU 5 HD11 LEU 5 0.265 8.862 -1.292 48 HD12 LEU 5 HD12 LEU 5 -0.612 10.404 -1.277 49 HD13 LEU 5 HD13 LEU 5 -0.640 9.356 0.161 50 HD21 LEU 5 HD21 LEU 5 -1.929 9.894 -3.239 51 HD22 LEU 5 HD22 LEU 5 -1.023 8.367 -3.414 52 HD23 LEU 5 HD23 LEU 5 -2.807 8.355 -3.372 53 H SER 6 H SER 6 -4.538 6.077 0.045 54 HA SER 6 HA SER 6 -5.991 8.529 0.398 55 HB2 SER 6 HB2 SER 6 -6.848 5.613 0.485 56 HB3 SER 6 HB3 SER 6 -7.960 7.004 0.441 57 HG SER 6 HG SER 6 -7.548 6.170 -1.638 58 H HIS 7 H HIS 7 -4.892 5.993 2.616 59 HA HIS 7 HA HIS 7 -6.598 6.770 4.814 60 HB2 HIS 7 HB2 HIS 7 -3.934 5.305 4.794 61 HB3 HIS 7 HB3 HIS 7 -5.077 5.371 6.139 62 HD2 HIS 7 HD2 HIS 7 -6.628 3.326 6.312 63 HE1 HIS 7 HE1 HIS 7 -6.655 2.062 2.255 64 HE2 HIS 7 HE2 HIS 7 -7.483 1.538 4.608 65 H LEU 8 H LEU 8 -3.416 7.692 3.557 66 HA LEU 8 HA LEU 8 -2.557 9.112 5.905 67 HB2 LEU 8 HB2 LEU 8 -1.066 8.060 4.188 68 HB3 LEU 8 HB3 LEU 8 -1.627 9.249 3.008 69 HG LEU 8 HG LEU 8 -0.679 11.080 4.394 70 HD11 LEU 8 HD11 LEU 8 0.306 8.775 6.143 71 HD12 LEU 8 HD12 LEU 8 0.855 10.460 6.269 72 HD13 LEU 8 HD13 LEU 8 -0.833 10.061 6.627 73 HD21 LEU 8 HD21 LEU 8 0.634 9.966 2.620 74 HD22 LEU 8 HD22 LEU 8 1.687 10.480 3.964 75 HD23 LEU 8 HD23 LEU 8 1.212 8.770 3.802 76 H HIS 9 H HIS 9 -3.913 10.136 2.707 77 HA HIS 9 HA HIS 9 -3.909 12.912 3.472 78 HB2 HIS 9 HB2 HIS 9 -5.111 11.339 1.187 79 HB3 HIS 9 HB3 HIS 9 -5.385 13.079 1.393 80 HD2 HIS 9 HD2 HIS 9 -3.771 14.423 -0.104 81 HE1 HIS 9 HE1 HIS 9 -0.259 12.048 0.285 82 HE2 HIS 9 HE2 HIS 9 -1.244 14.163 -0.750 83 H SER 10 H SER 10 -6.113 10.279 4.141 84 HA SER 10 HA SER 10 -8.366 12.026 4.729 85 HB2 SER 10 HB2 SER 10 -7.753 9.151 5.510 86 HB3 SER 10 HB3 SER 10 -9.262 10.009 5.881 87 HG SER 10 HG SER 10 -8.213 9.327 3.354 88 H ARG 11 H ARG 11 -5.380 11.416 6.247 89 HA ARG 11 HA ARG 11 -6.423 12.344 8.883 90 HB2 ARG 11 HB2 ARG 11 -3.975 10.686 8.174 91 HB3 ARG 11 HB3 ARG 11 -4.320 11.314 9.791 92 HG2 ARG 11 HG2 ARG 11 -6.071 9.373 8.218 93 HG3 ARG 11 HG3 ARG 11 -5.016 8.970 9.583 94 HD2 ARG 11 HD2 ARG 11 -7.455 10.787 9.665 95 HD3 ARG 11 HD3 ARG 11 -7.358 9.146 10.302 96 HE ARG 11 HE ARG 11 -6.205 11.592 11.485 97 HH11 ARG 11 HH11 ARG 11 -6.357 8.060 11.545 98 HH12 ARG 11 HH12 ARG 11 -5.771 7.948 13.191 99 HH21 ARG 11 HH21 ARG 11 -5.444 11.417 13.610 100 HH22 ARG 11 HH22 ARG 11 -5.264 9.844 14.357 101 H LEU 12 H LEU 12 -4.670 13.290 6.127 102 HA LEU 12 HA LEU 12 -2.893 15.184 7.418 103 HB2 LEU 12 HB2 LEU 12 -2.428 14.266 5.190 104 HB3 LEU 12 HB3 LEU 12 -3.984 14.871 4.597 105 HG LEU 12 HG LEU 12 -3.186 17.226 5.050 106 HD11 LEU 12 HD11 LEU 12 -0.746 17.554 5.308 107 HD12 LEU 12 HD12 LEU 12 -1.416 16.689 6.701 108 HD13 LEU 12 HD13 LEU 12 -0.520 15.794 5.451 109 HD21 LEU 12 HD21 LEU 12 -3.141 16.223 2.819 110 HD22 LEU 12 HD22 LEU 12 -1.750 17.294 3.063 111 HD23 LEU 12 HD23 LEU 12 -1.534 15.528 3.151 112 H GLN 13 H GLN 13 -6.248 15.128 6.358 113 HA GLN 13 HA GLN 13 -6.557 17.961 6.077 114 HB2 GLN 13 HB2 GLN 13 -8.965 17.405 5.915 115 HB3 GLN 13 HB3 GLN 13 -7.964 16.366 4.883 116 HG2 GLN 13 HG2 GLN 13 -8.075 14.567 6.563 117 HG3 GLN 13 HG3 GLN 13 -9.016 15.602 7.648 118 HE21 GLN 13 HE21 GLN 13 -10.017 13.146 6.945 119 HE22 GLN 13 HE22 GLN 13 -11.385 13.346 5.873 120 H ASP 14 H ASP 14 -6.166 16.090 8.886 121 HA ASP 14 HA ASP 14 -7.148 18.313 10.489 122 HB2 ASP 14 HB2 ASP 14 -8.351 16.756 12.071 123 HB3 ASP 14 HB3 ASP 14 -9.127 17.105 10.525 124 HN1 NH2 15 HN1 NH2 15 -4.558 16.651 9.812 125 HN2 NH2 15 HN2 NH2 15 -3.816 16.535 11.390 Start of MODEL 6 1 H1 TRP 1 H1 TRP 1 3.885 1.228 -1.435 2 H2 TRP 1 H2 TRP 1 2.784 0.010 -1.637 3 H3 TRP 1 H3 TRP 1 4.066 -0.193 -0.633 4 HA TRP 1 HA TRP 1 2.089 0.172 0.641 5 HB2 TRP 1 HB2 TRP 1 2.910 1.875 2.078 6 HB3 TRP 1 HB3 TRP 1 4.300 0.991 1.455 7 HD1 TRP 1 HD1 TRP 1 6.004 2.329 -0.077 8 HE1 TRP 1 HE1 TRP 1 6.381 4.801 -0.555 9 HE3 TRP 1 HE3 TRP 1 1.611 4.178 1.767 10 HZ2 TRP 1 HZ2 TRP 1 4.935 7.296 -0.211 11 HZ3 TRP 1 HZ3 TRP 1 1.132 6.601 1.655 12 HH2 TRP 1 HH2 TRP 1 2.774 8.169 0.665 13 H TYR 2 H TYR 2 2.268 2.044 -2.227 14 HA TYR 2 HA TYR 2 0.857 4.319 -1.437 15 HB2 TYR 2 HB2 TYR 2 1.352 3.106 -4.116 16 HB3 TYR 2 HB3 TYR 2 0.308 4.513 -3.933 17 HD1 TYR 2 HD1 TYR 2 1.224 6.542 -2.626 18 HD2 TYR 2 HD2 TYR 2 3.681 3.428 -4.284 19 HE1 TYR 2 HE1 TYR 2 3.183 8.074 -2.590 20 HE2 TYR 2 HE2 TYR 2 5.641 4.948 -4.255 21 HH TYR 2 HH TYR 2 6.410 7.040 -3.748 22 H HIS 3 H HIS 3 -0.567 1.246 -1.575 23 HA HIS 3 HA HIS 3 -3.223 2.148 -2.288 24 HB2 HIS 3 HB2 HIS 3 -3.906 -0.016 -1.292 25 HB3 HIS 3 HB3 HIS 3 -2.637 -0.184 -2.505 26 HD2 HIS 3 HD2 HIS 3 -3.490 -1.330 0.888 27 HE1 HIS 3 HE1 HIS 3 0.739 -1.737 0.715 28 HE2 HIS 3 HE2 HIS 3 -1.362 -2.366 2.013 29 H ARG 4 H ARG 4 -1.219 2.449 0.518 30 HA ARG 4 HA ARG 4 -3.497 3.019 2.296 31 HB2 ARG 4 HB2 ARG 4 -0.495 3.010 2.796 32 HB3 ARG 4 HB3 ARG 4 -1.746 3.272 4.026 33 HG2 ARG 4 HG2 ARG 4 -2.681 1.021 3.546 34 HG3 ARG 4 HG3 ARG 4 -1.415 0.753 2.330 35 HD2 ARG 4 HD2 ARG 4 -0.773 -0.325 4.423 36 HD3 ARG 4 HD3 ARG 4 0.315 1.026 4.084 37 HE ARG 4 HE ARG 4 -0.512 2.178 5.941 38 HH11 ARG 4 HH11 ARG 4 -2.506 -0.693 5.334 39 HH12 ARG 4 HH12 ARG 4 -3.338 -0.564 6.863 40 HH21 ARG 4 HH21 ARG 4 -1.629 2.312 7.906 41 HH22 ARG 4 HH22 ARG 4 -2.834 1.114 8.322 42 H LEU 5 H LEU 5 -1.953 4.744 -0.070 43 HA LEU 5 HA LEU 5 -1.141 7.140 1.210 44 HB2 LEU 5 HB2 LEU 5 -0.643 6.512 -1.141 45 HB3 LEU 5 HB3 LEU 5 -2.357 6.691 -1.537 46 HG LEU 5 HG LEU 5 -2.190 9.124 -0.789 47 HD11 LEU 5 HD11 LEU 5 -0.120 8.974 0.534 48 HD12 LEU 5 HD12 LEU 5 0.775 8.429 -0.907 49 HD13 LEU 5 HD13 LEU 5 0.112 10.078 -0.843 50 HD21 LEU 5 HD21 LEU 5 -2.202 8.411 -3.145 51 HD22 LEU 5 HD22 LEU 5 -1.152 9.824 -2.894 52 HD23 LEU 5 HD23 LEU 5 -0.435 8.203 -3.095 53 H SER 6 H SER 6 -4.356 5.978 0.222 54 HA SER 6 HA SER 6 -5.733 8.462 0.482 55 HB2 SER 6 HB2 SER 6 -6.649 6.509 -0.704 56 HB3 SER 6 HB3 SER 6 -6.691 5.590 0.812 57 HG SER 6 HG SER 6 -8.707 6.527 0.314 58 H HIS 7 H HIS 7 -4.589 6.113 2.876 59 HA HIS 7 HA HIS 7 -6.339 7.062 4.983 60 HB2 HIS 7 HB2 HIS 7 -3.783 5.422 5.099 61 HB3 HIS 7 HB3 HIS 7 -4.915 5.673 6.430 62 HD2 HIS 7 HD2 HIS 7 -6.602 3.759 6.737 63 HE1 HIS 7 HE1 HIS 7 -6.757 2.248 2.763 64 HE2 HIS 7 HE2 HIS 7 -7.609 1.938 5.145 65 H LEU 8 H LEU 8 -3.036 7.797 3.828 66 HA LEU 8 HA LEU 8 -2.337 9.431 6.120 67 HB2 LEU 8 HB2 LEU 8 -1.232 9.055 3.313 68 HB3 LEU 8 HB3 LEU 8 -0.654 10.352 4.358 69 HG LEU 8 HG LEU 8 -0.100 8.652 6.122 70 HD11 LEU 8 HD11 LEU 8 -0.617 6.707 3.828 71 HD12 LEU 8 HD12 LEU 8 0.195 6.297 5.352 72 HD13 LEU 8 HD13 LEU 8 -1.517 6.767 5.364 73 HD21 LEU 8 HD21 LEU 8 1.562 9.620 4.580 74 HD22 LEU 8 HD22 LEU 8 1.950 7.918 4.943 75 HD23 LEU 8 HD23 LEU 8 1.202 8.357 3.385 76 H HIS 9 H HIS 9 -3.555 10.110 2.783 77 HA HIS 9 HA HIS 9 -3.606 12.947 3.255 78 HB2 HIS 9 HB2 HIS 9 -4.678 11.137 1.082 79 HB3 HIS 9 HB3 HIS 9 -4.999 12.874 1.091 80 HD2 HIS 9 HD2 HIS 9 -3.406 14.044 -0.536 81 HE1 HIS 9 HE1 HIS 9 0.188 11.913 0.271 82 HE2 HIS 9 HE2 HIS 9 -0.851 13.818 -1.070 83 H SER 10 H SER 10 -5.757 10.425 4.228 84 HA SER 10 HA SER 10 -8.082 12.201 4.435 85 HB2 SER 10 HB2 SER 10 -8.425 9.815 4.057 86 HB3 SER 10 HB3 SER 10 -7.490 9.416 5.515 87 HG SER 10 HG SER 10 -9.780 9.429 5.836 88 H ARG 11 H ARG 11 -5.467 10.949 6.529 89 HA ARG 11 HA ARG 11 -6.529 12.242 8.921 90 HB2 ARG 11 HB2 ARG 11 -3.901 10.860 8.277 91 HB3 ARG 11 HB3 ARG 11 -4.303 11.526 9.870 92 HG2 ARG 11 HG2 ARG 11 -6.275 10.070 10.023 93 HG3 ARG 11 HG3 ARG 11 -5.940 9.413 8.406 94 HD2 ARG 11 HD2 ARG 11 -3.762 8.561 9.190 95 HD3 ARG 11 HD3 ARG 11 -4.060 9.237 10.797 96 HE ARG 11 HE ARG 11 -5.436 6.912 9.548 97 HH11 ARG 11 HH11 ARG 11 -4.973 8.993 12.382 98 HH12 ARG 11 HH12 ARG 11 -5.786 7.883 13.460 99 HH21 ARG 11 HH21 ARG 11 -6.467 5.491 11.000 100 HH22 ARG 11 HH22 ARG 11 -6.619 5.926 12.691 101 H LEU 12 H LEU 12 -4.808 13.324 6.184 102 HA LEU 12 HA LEU 12 -3.231 15.397 7.432 103 HB2 LEU 12 HB2 LEU 12 -2.725 14.488 5.208 104 HB3 LEU 12 HB3 LEU 12 -4.338 14.945 4.634 105 HG LEU 12 HG LEU 12 -3.752 17.365 5.017 106 HD11 LEU 12 HD11 LEU 12 -1.354 17.927 5.236 107 HD12 LEU 12 HD12 LEU 12 -1.909 17.020 6.658 108 HD13 LEU 12 HD13 LEU 12 -0.964 16.196 5.400 109 HD21 LEU 12 HD21 LEU 12 -3.644 16.315 2.817 110 HD22 LEU 12 HD22 LEU 12 -2.344 17.510 3.015 111 HD23 LEU 12 HD23 LEU 12 -1.974 15.772 3.137 112 H GLN 13 H GLN 13 -6.613 15.033 6.598 113 HA GLN 13 HA GLN 13 -7.147 17.806 6.101 114 HB2 GLN 13 HB2 GLN 13 -9.062 15.570 6.886 115 HB3 GLN 13 HB3 GLN 13 -9.490 17.096 6.096 116 HG2 GLN 13 HG2 GLN 13 -7.767 14.866 4.940 117 HG3 GLN 13 HG3 GLN 13 -9.413 15.279 4.452 118 HE21 GLN 13 HE21 GLN 13 -6.928 15.169 2.842 119 HE22 GLN 13 HE22 GLN 13 -6.756 16.756 2.129 120 H ASP 14 H ASP 14 -6.510 16.153 9.015 121 HA ASP 14 HA ASP 14 -7.461 18.456 10.531 122 HB2 ASP 14 HB2 ASP 14 -8.539 16.971 12.269 123 HB3 ASP 14 HB3 ASP 14 -9.405 17.232 10.761 124 HN1 NH2 15 HN1 NH2 15 -4.882 16.732 9.836 125 HN2 NH2 15 HN2 NH2 15 -4.059 16.766 11.382 Start of MODEL 7 1 H1 TRP 1 H1 TRP 1 3.010 0.377 -1.993 2 H2 TRP 1 H2 TRP 1 4.339 0.240 -1.038 3 H3 TRP 1 H3 TRP 1 4.042 1.654 -1.827 4 HA TRP 1 HA TRP 1 2.406 0.475 0.314 5 HB2 TRP 1 HB2 TRP 1 3.194 2.221 1.733 6 HB3 TRP 1 HB3 TRP 1 4.608 1.431 1.037 7 HD1 TRP 1 HD1 TRP 1 6.136 2.888 -0.590 8 HE1 TRP 1 HE1 TRP 1 6.324 5.372 -1.067 9 HE3 TRP 1 HE3 TRP 1 1.753 4.441 1.533 10 HZ2 TRP 1 HZ2 TRP 1 4.749 7.774 -0.619 11 HZ3 TRP 1 HZ3 TRP 1 1.116 6.833 1.472 12 HH2 TRP 1 HH2 TRP 1 2.609 8.504 0.406 13 H TYR 2 H TYR 2 2.341 2.357 -2.545 14 HA TYR 2 HA TYR 2 0.854 4.555 -1.659 15 HB2 TYR 2 HB2 TYR 2 1.300 3.396 -4.372 16 HB3 TYR 2 HB3 TYR 2 0.184 4.735 -4.125 17 HD1 TYR 2 HD1 TYR 2 3.630 3.849 -4.578 18 HD2 TYR 2 HD2 TYR 2 1.021 6.828 -2.890 19 HE1 TYR 2 HE1 TYR 2 5.490 5.481 -4.601 20 HE2 TYR 2 HE2 TYR 2 2.886 8.470 -2.916 21 HH TYR 2 HH TYR 2 6.151 7.619 -4.107 22 H HIS 3 H HIS 3 -0.403 1.424 -1.771 23 HA HIS 3 HA HIS 3 -3.126 2.161 -2.405 24 HB2 HIS 3 HB2 HIS 3 -3.640 -0.049 -1.372 25 HB3 HIS 3 HB3 HIS 3 -2.401 -0.132 -2.632 26 HD2 HIS 3 HD2 HIS 3 -3.082 -1.312 0.789 27 HE1 HIS 3 HE1 HIS 3 1.160 -1.470 0.473 28 HE2 HIS 3 HE2 HIS 3 -0.858 -2.220 1.843 29 H ARG 4 H ARG 4 -1.073 2.589 0.353 30 HA ARG 4 HA ARG 4 -3.352 3.022 2.185 31 HB2 ARG 4 HB2 ARG 4 -0.344 3.139 2.639 32 HB3 ARG 4 HB3 ARG 4 -1.588 3.351 3.885 33 HG2 ARG 4 HG2 ARG 4 -2.440 1.050 3.387 34 HG3 ARG 4 HG3 ARG 4 -1.145 0.860 2.187 35 HD2 ARG 4 HD2 ARG 4 -0.468 -0.196 4.275 36 HD3 ARG 4 HD3 ARG 4 0.553 1.215 3.958 37 HE ARG 4 HE ARG 4 -1.739 1.138 5.900 38 HH11 ARG 4 HH11 ARG 4 1.451 2.390 4.965 39 HH12 ARG 4 HH12 ARG 4 1.610 3.341 6.422 40 HH21 ARG 4 HH21 ARG 4 -1.468 2.370 7.778 41 HH22 ARG 4 HH22 ARG 4 -0.020 3.321 8.005 42 H LEU 5 H LEU 5 -2.065 4.841 -0.222 43 HA LEU 5 HA LEU 5 -1.207 7.224 1.032 44 HB2 LEU 5 HB2 LEU 5 -0.917 6.654 -1.371 45 HB3 LEU 5 HB3 LEU 5 -2.670 6.811 -1.599 46 HG LEU 5 HG LEU 5 -2.455 9.220 -0.806 47 HD11 LEU 5 HD11 LEU 5 0.505 8.574 -1.198 48 HD12 LEU 5 HD12 LEU 5 -0.169 10.205 -1.010 49 HD13 LEU 5 HD13 LEU 5 -0.269 9.050 0.335 50 HD21 LEU 5 HD21 LEU 5 -2.663 8.597 -3.172 51 HD22 LEU 5 HD22 LEU 5 -1.594 10.004 -2.962 52 HD23 LEU 5 HD23 LEU 5 -0.895 8.396 -3.282 53 H SER 6 H SER 6 -4.482 6.026 0.302 54 HA SER 6 HA SER 6 -5.832 8.498 0.835 55 HB2 SER 6 HB2 SER 6 -6.817 6.661 -0.468 56 HB3 SER 6 HB3 SER 6 -6.821 5.620 0.973 57 HG SER 6 HG SER 6 -8.251 7.044 1.948 58 H HIS 7 H HIS 7 -4.520 5.959 2.935 59 HA HIS 7 HA HIS 7 -6.164 6.635 5.214 60 HB2 HIS 7 HB2 HIS 7 -3.546 5.108 5.010 61 HB3 HIS 7 HB3 HIS 7 -4.587 5.185 6.433 62 HD2 HIS 7 HD2 HIS 7 -6.091 3.137 6.685 63 HE1 HIS 7 HE1 HIS 7 -6.601 2.066 2.592 64 HE2 HIS 7 HE2 HIS 7 -7.170 1.430 5.000 65 H LEU 8 H LEU 8 -3.173 7.847 3.818 66 HA LEU 8 HA LEU 8 -2.453 9.355 6.249 67 HB2 LEU 8 HB2 LEU 8 -1.276 9.033 3.470 68 HB3 LEU 8 HB3 LEU 8 -0.785 10.356 4.529 69 HG LEU 8 HG LEU 8 -0.154 8.719 6.295 70 HD11 LEU 8 HD11 LEU 8 -0.666 6.680 4.087 71 HD12 LEU 8 HD12 LEU 8 0.202 6.351 5.606 72 HD13 LEU 8 HD13 LEU 8 -1.515 6.778 5.658 73 HD21 LEU 8 HD21 LEU 8 1.156 8.361 3.568 74 HD22 LEU 8 HD22 LEU 8 1.475 9.678 4.723 75 HD23 LEU 8 HD23 LEU 8 1.906 8.004 5.141 76 H HIS 9 H HIS 9 -3.632 10.050 2.887 77 HA HIS 9 HA HIS 9 -3.679 12.874 3.372 78 HB2 HIS 9 HB2 HIS 9 -4.730 11.072 1.198 79 HB3 HIS 9 HB3 HIS 9 -5.112 12.805 1.229 80 HD2 HIS 9 HD2 HIS 9 -3.549 14.145 -0.279 81 HE1 HIS 9 HE1 HIS 9 0.085 12.019 0.307 82 HE2 HIS 9 HE2 HIS 9 -0.997 13.993 -0.869 83 H SER 10 H SER 10 -6.040 10.367 4.104 84 HA SER 10 HA SER 10 -8.221 12.303 4.365 85 HB2 SER 10 HB2 SER 10 -9.459 10.425 5.316 86 HB3 SER 10 HB3 SER 10 -8.695 9.965 3.785 87 HG SER 10 HG SER 10 -7.250 8.773 4.836 88 H ARG 11 H ARG 11 -5.504 11.356 6.277 89 HA ARG 11 HA ARG 11 -6.773 12.417 8.752 90 HB2 ARG 11 HB2 ARG 11 -4.191 10.868 8.280 91 HB3 ARG 11 HB3 ARG 11 -4.752 11.458 9.858 92 HG2 ARG 11 HG2 ARG 11 -6.198 9.455 8.073 93 HG3 ARG 11 HG3 ARG 11 -5.285 9.069 9.538 94 HD2 ARG 11 HD2 ARG 11 -7.814 10.756 9.384 95 HD3 ARG 11 HD3 ARG 11 -7.685 9.101 10.002 96 HE ARG 11 HE ARG 11 -6.071 10.107 11.726 97 HH11 ARG 11 HH11 ARG 11 -8.810 11.899 10.357 98 HH12 ARG 11 HH12 ARG 11 -8.941 12.955 11.744 99 HH21 ARG 11 HH21 ARG 11 -6.293 11.500 13.512 100 HH22 ARG 11 HH22 ARG 11 -7.544 12.721 13.517 101 H LEU 12 H LEU 12 -4.854 13.393 6.140 102 HA LEU 12 HA LEU 12 -3.162 15.292 7.515 103 HB2 LEU 12 HB2 LEU 12 -2.584 14.370 5.306 104 HB3 LEU 12 HB3 LEU 12 -4.114 14.970 4.643 105 HG LEU 12 HG LEU 12 -3.344 17.324 5.106 106 HD11 LEU 12 HD11 LEU 12 -1.651 16.818 6.838 107 HD12 LEU 12 HD12 LEU 12 -0.705 15.892 5.651 108 HD13 LEU 12 HD13 LEU 12 -0.903 17.649 5.459 109 HD21 LEU 12 HD21 LEU 12 -1.616 15.604 3.299 110 HD22 LEU 12 HD22 LEU 12 -3.198 16.317 2.892 111 HD23 LEU 12 HD23 LEU 12 -1.800 17.369 3.198 112 H GLN 13 H GLN 13 -6.499 15.211 6.473 113 HA GLN 13 HA GLN 13 -6.839 17.984 5.933 114 HB2 GLN 13 HB2 GLN 13 -8.919 15.960 6.857 115 HB3 GLN 13 HB3 GLN 13 -9.233 17.479 6.004 116 HG2 GLN 13 HG2 GLN 13 -7.756 15.044 4.926 117 HG3 GLN 13 HG3 GLN 13 -9.357 15.596 4.444 118 HE21 GLN 13 HE21 GLN 13 -6.888 15.190 2.830 119 HE22 GLN 13 HE22 GLN 13 -6.577 16.727 2.049 120 H ASP 14 H ASP 14 -8.016 19.567 7.185 121 HA ASP 14 HA ASP 14 -8.197 20.860 8.963 122 HB2 ASP 14 HB2 ASP 14 -9.276 18.308 10.123 123 HB3 ASP 14 HB3 ASP 14 -9.275 19.830 11.024 124 HN1 NH2 15 HN1 NH2 15 -5.508 19.357 8.737 125 HN2 NH2 15 HN2 NH2 15 -4.751 19.779 10.254 Start of MODEL 8 1 H1 TRP 1 H1 TRP 1 4.092 -0.280 -0.481 2 H2 TRP 1 H2 TRP 1 3.927 1.147 -1.278 3 H3 TRP 1 H3 TRP 1 2.846 -0.072 -1.530 4 HA TRP 1 HA TRP 1 2.058 0.070 0.719 5 HB2 TRP 1 HB2 TRP 1 2.830 1.768 2.200 6 HB3 TRP 1 HB3 TRP 1 4.242 0.890 1.622 7 HD1 TRP 1 HD1 TRP 1 5.994 2.249 0.153 8 HE1 TRP 1 HE1 TRP 1 6.376 4.726 -0.309 9 HE3 TRP 1 HE3 TRP 1 1.535 4.079 1.854 10 HZ2 TRP 1 HZ2 TRP 1 4.929 7.208 0.002 11 HZ3 TRP 1 HZ3 TRP 1 1.060 6.505 1.738 12 HH2 TRP 1 HH2 TRP 1 2.741 8.072 0.822 13 H TYR 2 H TYR 2 2.335 1.950 -2.134 14 HA TYR 2 HA TYR 2 0.938 4.243 -1.385 15 HB2 TYR 2 HB2 TYR 2 1.483 3.010 -4.045 16 HB3 TYR 2 HB3 TYR 2 0.455 4.437 -3.889 17 HD1 TYR 2 HD1 TYR 2 1.363 6.457 -2.561 18 HD2 TYR 2 HD2 TYR 2 3.837 3.306 -4.131 19 HE1 TYR 2 HE1 TYR 2 3.333 7.961 -2.455 20 HE2 TYR 2 HE2 TYR 2 5.813 4.807 -4.033 21 HH TYR 2 HH TYR 2 6.589 6.889 -3.503 22 H HIS 3 H HIS 3 -0.533 1.199 -1.577 23 HA HIS 3 HA HIS 3 -3.153 2.149 -2.379 24 HB2 HIS 3 HB2 HIS 3 -3.905 -0.020 -1.433 25 HB3 HIS 3 HB3 HIS 3 -2.596 -0.182 -2.609 26 HD2 HIS 3 HD2 HIS 3 -3.580 -1.353 0.749 27 HE1 HIS 3 HE1 HIS 3 0.637 -1.884 0.666 28 HE2 HIS 3 HE2 HIS 3 -1.506 -2.463 1.909 29 H ARG 4 H ARG 4 -1.250 2.405 0.500 30 HA ARG 4 HA ARG 4 -3.597 3.002 2.193 31 HB2 ARG 4 HB2 ARG 4 -0.631 2.874 2.845 32 HB3 ARG 4 HB3 ARG 4 -1.944 3.149 4.008 33 HG2 ARG 4 HG2 ARG 4 -2.924 0.938 3.422 34 HG3 ARG 4 HG3 ARG 4 -1.600 0.658 2.278 35 HD2 ARG 4 HD2 ARG 4 -1.120 -0.494 4.377 36 HD3 ARG 4 HD3 ARG 4 0.038 0.814 4.125 37 HE ARG 4 HE ARG 4 -0.847 1.971 5.951 38 HH11 ARG 4 HH11 ARG 4 -2.879 -0.826 5.193 39 HH12 ARG 4 HH12 ARG 4 -3.790 -0.704 6.681 40 HH21 ARG 4 HH21 ARG 4 -2.046 2.092 7.878 41 HH22 ARG 4 HH22 ARG 4 -3.320 0.933 8.189 42 H LEU 5 H LEU 5 -1.937 4.699 -0.084 43 HA LEU 5 HA LEU 5 -1.053 7.048 1.229 44 HB2 LEU 5 HB2 LEU 5 -0.536 6.483 -1.113 45 HB3 LEU 5 HB3 LEU 5 -2.253 6.596 -1.531 46 HG LEU 5 HG LEU 5 -2.204 9.022 -0.798 47 HD11 LEU 5 HD11 LEU 5 0.797 8.455 -0.804 48 HD12 LEU 5 HD12 LEU 5 0.070 10.077 -0.786 49 HD13 LEU 5 HD13 LEU 5 -0.185 8.982 0.591 50 HD21 LEU 5 HD21 LEU 5 -1.131 9.780 -2.874 51 HD22 LEU 5 HD22 LEU 5 -0.333 8.197 -3.052 52 HD23 LEU 5 HD23 LEU 5 -2.106 8.324 -3.161 53 H SER 6 H SER 6 -4.321 6.074 0.136 54 HA SER 6 HA SER 6 -5.514 8.647 0.495 55 HB2 SER 6 HB2 SER 6 -6.660 5.832 0.532 56 HB3 SER 6 HB3 SER 6 -7.642 7.313 0.481 57 HG SER 6 HG SER 6 -6.722 7.825 -1.484 58 H HIS 7 H HIS 7 -4.595 6.125 2.788 59 HA HIS 7 HA HIS 7 -6.414 7.003 4.872 60 HB2 HIS 7 HB2 HIS 7 -3.882 5.326 5.004 61 HB3 HIS 7 HB3 HIS 7 -5.047 5.549 6.312 62 HD2 HIS 7 HD2 HIS 7 -6.740 3.634 6.519 63 HE1 HIS 7 HE1 HIS 7 -6.862 2.289 2.484 64 HE2 HIS 7 HE2 HIS 7 -7.753 1.895 4.846 65 H LEU 8 H LEU 8 -3.046 7.717 3.884 66 HA LEU 8 HA LEU 8 -2.441 9.325 6.219 67 HB2 LEU 8 HB2 LEU 8 -1.229 9.016 3.445 68 HB3 LEU 8 HB3 LEU 8 -0.689 10.263 4.569 69 HG LEU 8 HG LEU 8 -0.207 8.486 6.275 70 HD11 LEU 8 HD11 LEU 8 0.129 6.175 5.438 71 HD12 LEU 8 HD12 LEU 8 -1.582 6.630 5.416 72 HD13 LEU 8 HD13 LEU 8 -0.643 6.623 3.902 73 HD21 LEU 8 HD21 LEU 8 1.497 9.533 4.833 74 HD22 LEU 8 HD22 LEU 8 1.894 7.829 5.152 75 HD23 LEU 8 HD23 LEU 8 1.201 8.301 3.581 76 H HIS 9 H HIS 9 -3.563 10.028 2.854 77 HA HIS 9 HA HIS 9 -3.651 12.853 3.313 78 HB2 HIS 9 HB2 HIS 9 -4.756 10.996 1.196 79 HB3 HIS 9 HB3 HIS 9 -5.124 12.726 1.190 80 HD2 HIS 9 HD2 HIS 9 -3.631 13.872 -0.553 81 HE1 HIS 9 HE1 HIS 9 0.063 11.933 0.269 82 HE2 HIS 9 HE2 HIS 9 -1.086 13.727 -1.142 83 H SER 10 H SER 10 -5.828 10.311 4.291 84 HA SER 10 HA SER 10 -8.127 12.093 4.571 85 HB2 SER 10 HB2 SER 10 -7.503 9.336 5.697 86 HB3 SER 10 HB3 SER 10 -9.025 10.211 5.952 87 HG SER 10 HG SER 10 -7.933 9.338 3.500 88 H ARG 11 H ARG 11 -5.332 11.108 6.511 89 HA ARG 11 HA ARG 11 -6.367 12.329 8.958 90 HB2 ARG 11 HB2 ARG 11 -3.695 11.120 8.152 91 HB3 ARG 11 HB3 ARG 11 -4.020 11.801 9.761 92 HG2 ARG 11 HG2 ARG 11 -5.854 10.202 10.101 93 HG3 ARG 11 HG3 ARG 11 -5.611 9.544 8.470 94 HD2 ARG 11 HD2 ARG 11 -3.309 8.881 9.080 95 HD3 ARG 11 HD3 ARG 11 -3.544 9.544 10.708 96 HE ARG 11 HE ARG 11 -4.782 7.090 9.577 97 HH11 ARG 11 HH11 ARG 11 -4.407 9.288 12.328 98 HH12 ARG 11 HH12 ARG 11 -5.050 8.141 13.477 99 HH21 ARG 11 HH21 ARG 11 -5.609 5.626 11.093 100 HH22 ARG 11 HH22 ARG 11 -5.721 6.073 12.784 101 H LEU 12 H LEU 12 -4.731 13.427 6.126 102 HA LEU 12 HA LEU 12 -3.235 15.594 7.260 103 HB2 LEU 12 HB2 LEU 12 -2.827 14.685 5.002 104 HB3 LEU 12 HB3 LEU 12 -4.470 15.112 4.518 105 HG LEU 12 HG LEU 12 -3.906 17.549 4.907 106 HD11 LEU 12 HD11 LEU 12 -1.993 17.228 6.436 107 HD12 LEU 12 HD12 LEU 12 -1.087 16.404 5.138 108 HD13 LEU 12 HD13 LEU 12 -1.505 18.128 4.984 109 HD21 LEU 12 HD21 LEU 12 -3.902 16.532 2.679 110 HD22 LEU 12 HD22 LEU 12 -2.617 17.747 2.832 111 HD23 LEU 12 HD23 LEU 12 -2.214 16.009 2.904 112 H GLN 13 H GLN 13 -6.638 15.125 6.521 113 HA GLN 13 HA GLN 13 -7.305 17.881 6.170 114 HB2 GLN 13 HB2 GLN 13 -9.024 15.492 6.935 115 HB3 GLN 13 HB3 GLN 13 -9.631 17.066 6.383 116 HG2 GLN 13 HG2 GLN 13 -8.446 16.769 4.226 117 HG3 GLN 13 HG3 GLN 13 -7.836 15.199 4.770 118 HE21 GLN 13 HE21 GLN 13 -9.070 14.874 2.537 119 HE22 GLN 13 HE22 GLN 13 -10.723 14.313 2.717 120 H ASP 14 H ASP 14 -6.355 16.224 8.985 121 HA ASP 14 HA ASP 14 -8.123 17.524 10.885 122 HB2 ASP 14 HB2 ASP 14 -6.851 15.326 11.164 123 HB3 ASP 14 HB3 ASP 14 -5.365 16.272 11.283 124 HN1 NH2 15 HN1 NH2 15 -5.506 18.595 8.923 125 HN2 NH2 15 HN2 NH2 15 -5.053 20.003 9.859 Start of MODEL 9 1 H1 TRP 1 H1 TRP 1 2.720 -0.072 -1.678 2 H2 TRP 1 H2 TRP 1 3.992 -0.311 -0.674 3 H3 TRP 1 H3 TRP 1 3.839 1.126 -1.463 4 HA TRP 1 HA TRP 1 2.024 0.072 0.603 5 HB2 TRP 1 HB2 TRP 1 2.850 1.775 2.038 6 HB3 TRP 1 HB3 TRP 1 4.233 0.869 1.439 7 HD1 TRP 1 HD1 TRP 1 5.979 2.178 -0.084 8 HE1 TRP 1 HE1 TRP 1 6.390 4.634 -0.579 9 HE3 TRP 1 HE3 TRP 1 1.591 4.093 1.705 10 HZ2 TRP 1 HZ2 TRP 1 4.963 7.146 -0.291 11 HZ3 TRP 1 HZ3 TRP 1 1.135 6.519 1.559 12 HH2 TRP 1 HH2 TRP 1 2.813 8.056 0.569 13 H TYR 2 H TYR 2 2.213 1.940 -2.261 14 HA TYR 2 HA TYR 2 0.864 4.240 -1.460 15 HB2 TYR 2 HB2 TYR 2 1.294 3.004 -4.148 16 HB3 TYR 2 HB3 TYR 2 0.290 4.432 -3.955 17 HD1 TYR 2 HD1 TYR 2 3.648 3.275 -4.334 18 HD2 TYR 2 HD2 TYR 2 1.270 6.450 -2.657 19 HE1 TYR 2 HE1 TYR 2 5.640 4.752 -4.307 20 HE2 TYR 2 HE2 TYR 2 3.263 7.932 -2.642 21 HH TYR 2 HH TYR 2 6.466 6.819 -3.792 22 H HIS 3 H HIS 3 -0.644 1.218 -1.593 23 HA HIS 3 HA HIS 3 -3.285 2.178 -2.281 24 HB2 HIS 3 HB2 HIS 3 -4.002 0.015 -1.279 25 HB3 HIS 3 HB3 HIS 3 -2.741 -0.161 -2.504 26 HD2 HIS 3 HD2 HIS 3 -3.588 -1.300 0.897 27 HE1 HIS 3 HE1 HIS 3 0.626 -1.812 0.672 28 HE2 HIS 3 HE2 HIS 3 -1.468 -2.385 1.995 29 H ARG 4 H ARG 4 -1.274 2.389 0.538 30 HA ARG 4 HA ARG 4 -3.548 3.009 2.305 31 HB2 ARG 4 HB2 ARG 4 -0.547 2.923 2.816 32 HB3 ARG 4 HB3 ARG 4 -1.787 3.238 4.040 33 HG2 ARG 4 HG2 ARG 4 -2.807 1.016 3.556 34 HG3 ARG 4 HG3 ARG 4 -1.497 0.700 2.384 35 HD2 ARG 4 HD2 ARG 4 0.174 0.952 4.179 36 HD3 ARG 4 HD3 ARG 4 -1.115 1.293 5.343 37 HE ARG 4 HE ARG 4 -1.987 -1.022 4.824 38 HH11 ARG 4 HH11 ARG 4 1.452 -0.256 4.447 39 HH12 ARG 4 HH12 ARG 4 1.954 -1.919 4.651 40 HH21 ARG 4 HH21 ARG 4 -1.291 -3.166 5.082 41 HH22 ARG 4 HH22 ARG 4 0.413 -3.552 5.007 42 H LEU 5 H LEU 5 -1.939 4.715 -0.046 43 HA LEU 5 HA LEU 5 -1.123 7.108 1.226 44 HB2 LEU 5 HB2 LEU 5 -0.590 6.466 -1.105 45 HB3 LEU 5 HB3 LEU 5 -2.298 6.616 -1.531 46 HG LEU 5 HG LEU 5 -2.166 9.068 -0.820 47 HD11 LEU 5 HD11 LEU 5 0.814 8.401 -0.861 48 HD12 LEU 5 HD12 LEU 5 0.138 10.039 -0.838 49 HD13 LEU 5 HD13 LEU 5 -0.132 8.955 0.546 50 HD21 LEU 5 HD21 LEU 5 -2.150 8.340 -3.160 51 HD22 LEU 5 HD22 LEU 5 -1.096 9.752 -2.920 52 HD23 LEU 5 HD23 LEU 5 -0.378 8.131 -3.094 53 H SER 6 H SER 6 -4.337 5.957 0.228 54 HA SER 6 HA SER 6 -5.701 8.446 0.450 55 HB2 SER 6 HB2 SER 6 -6.629 6.498 -0.713 56 HB3 SER 6 HB3 SER 6 -6.654 5.577 0.801 57 HG SER 6 HG SER 6 -8.130 7.927 0.207 58 H HIS 7 H HIS 7 -4.588 6.122 2.892 59 HA HIS 7 HA HIS 7 -6.341 7.139 4.978 60 HB2 HIS 7 HB2 HIS 7 -3.832 5.438 5.128 61 HB3 HIS 7 HB3 HIS 7 -4.975 5.736 6.446 62 HD2 HIS 7 HD2 HIS 7 -6.729 3.891 6.763 63 HE1 HIS 7 HE1 HIS 7 -6.851 2.293 2.823 64 HE2 HIS 7 HE2 HIS 7 -7.760 2.061 5.200 65 H LEU 8 H LEU 8 -3.010 7.764 3.829 66 HA LEU 8 HA LEU 8 -2.255 9.395 6.095 67 HB2 LEU 8 HB2 LEU 8 -1.208 9.022 3.263 68 HB3 LEU 8 HB3 LEU 8 -0.591 10.300 4.322 69 HG LEU 8 HG LEU 8 -0.034 8.572 6.048 70 HD11 LEU 8 HD11 LEU 8 0.234 6.235 5.268 71 HD12 LEU 8 HD12 LEU 8 -1.477 6.713 5.284 72 HD13 LEU 8 HD13 LEU 8 -0.575 6.648 3.745 73 HD21 LEU 8 HD21 LEU 8 1.238 8.312 3.293 74 HD22 LEU 8 HD22 LEU 8 1.621 9.553 4.506 75 HD23 LEU 8 HD23 LEU 8 1.997 7.845 4.834 76 H HIS 9 H HIS 9 -3.508 10.117 2.780 77 HA HIS 9 HA HIS 9 -3.538 12.959 3.284 78 HB2 HIS 9 HB2 HIS 9 -4.647 11.180 1.105 79 HB3 HIS 9 HB3 HIS 9 -4.919 12.932 1.140 80 HD2 HIS 9 HD2 HIS 9 -3.308 14.062 -0.507 81 HE1 HIS 9 HE1 HIS 9 0.245 11.871 0.306 82 HE2 HIS 9 HE2 HIS 9 -0.760 13.791 -1.044 83 H SER 10 H SER 10 -5.719 10.402 4.158 84 HA SER 10 HA SER 10 -8.039 12.168 4.400 85 HB2 SER 10 HB2 SER 10 -8.397 9.788 4.025 86 HB3 SER 10 HB3 SER 10 -7.420 9.380 5.450 87 HG SER 10 HG SER 10 -9.886 10.787 5.413 88 H ARG 11 H ARG 11 -5.404 10.969 6.490 89 HA ARG 11 HA ARG 11 -6.507 12.195 8.888 90 HB2 ARG 11 HB2 ARG 11 -3.834 10.918 8.215 91 HB3 ARG 11 HB3 ARG 11 -4.246 11.549 9.822 92 HG2 ARG 11 HG2 ARG 11 -6.146 10.018 9.994 93 HG3 ARG 11 HG3 ARG 11 -5.844 9.410 8.351 94 HD2 ARG 11 HD2 ARG 11 -3.612 8.621 9.056 95 HD3 ARG 11 HD3 ARG 11 -3.923 9.209 10.704 96 HE ARG 11 HE ARG 11 -5.943 7.593 10.606 97 HH11 ARG 11 HH11 ARG 11 -2.844 6.980 9.006 98 HH12 ARG 11 HH12 ARG 11 -3.047 5.242 9.044 99 HH21 ARG 11 HH21 ARG 11 -6.163 5.341 10.645 100 HH22 ARG 11 HH22 ARG 11 -4.905 4.324 9.977 101 H LEU 12 H LEU 12 -4.799 13.378 6.178 102 HA LEU 12 HA LEU 12 -3.297 15.472 7.476 103 HB2 LEU 12 HB2 LEU 12 -2.738 14.641 5.240 104 HB3 LEU 12 HB3 LEU 12 -4.355 15.074 4.654 105 HG LEU 12 HG LEU 12 -3.839 17.487 5.121 106 HD11 LEU 12 HD11 LEU 12 -1.463 18.110 5.395 107 HD12 LEU 12 HD12 LEU 12 -2.036 17.177 6.791 108 HD13 LEU 12 HD13 LEU 12 -1.021 16.394 5.555 109 HD21 LEU 12 HD21 LEU 12 -3.651 16.518 2.896 110 HD22 LEU 12 HD22 LEU 12 -2.385 17.736 3.148 111 HD23 LEU 12 HD23 LEU 12 -1.974 16.003 3.236 112 H GLN 13 H GLN 13 -6.661 15.061 6.504 113 HA GLN 13 HA GLN 13 -7.290 17.812 6.144 114 HB2 GLN 13 HB2 GLN 13 -9.086 15.462 6.879 115 HB3 GLN 13 HB3 GLN 13 -9.633 17.046 6.287 116 HG2 GLN 13 HG2 GLN 13 -8.351 16.695 4.184 117 HG3 GLN 13 HG3 GLN 13 -7.840 15.107 4.764 118 HE21 GLN 13 HE21 GLN 13 -9.010 14.912 2.438 119 HE22 GLN 13 HE22 GLN 13 -10.680 14.402 2.550 120 H ASP 14 H ASP 14 -8.647 19.161 7.503 121 HA ASP 14 HA ASP 14 -8.962 20.309 9.357 122 HB2 ASP 14 HB2 ASP 14 -9.656 17.584 10.413 123 HB3 ASP 14 HB3 ASP 14 -9.850 19.059 11.361 124 HN1 NH2 15 HN1 NH2 15 -6.107 19.224 8.985 125 HN2 NH2 15 HN2 NH2 15 -5.372 19.638 10.519 Start of MODEL 10 1 H1 TRP 1 H1 TRP 1 3.038 0.422 -1.945 2 H2 TRP 1 H2 TRP 1 4.355 0.287 -0.968 3 H3 TRP 1 H3 TRP 1 4.057 1.706 -1.735 4 HA TRP 1 HA TRP 1 2.399 0.481 0.363 5 HB2 TRP 1 HB2 TRP 1 3.127 2.213 1.803 6 HB3 TRP 1 HB3 TRP 1 4.569 1.479 1.112 7 HD1 TRP 1 HD1 TRP 1 6.062 3.007 -0.491 8 HE1 TRP 1 HE1 TRP 1 6.176 5.510 -0.934 9 HE3 TRP 1 HE3 TRP 1 1.631 4.394 1.639 10 HZ2 TRP 1 HZ2 TRP 1 4.531 7.846 -0.449 11 HZ3 TRP 1 HZ3 TRP 1 0.930 6.766 1.632 12 HH2 TRP 1 HH2 TRP 1 2.363 8.500 0.587 13 H TYR 2 H TYR 2 2.336 2.379 -2.498 14 HA TYR 2 HA TYR 2 0.801 4.536 -1.625 15 HB2 TYR 2 HB2 TYR 2 1.327 3.413 -4.340 16 HB3 TYR 2 HB3 TYR 2 0.184 4.737 -4.108 17 HD1 TYR 2 HD1 TYR 2 3.660 3.898 -4.439 18 HD2 TYR 2 HD2 TYR 2 0.935 6.830 -2.870 19 HE1 TYR 2 HE1 TYR 2 5.498 5.563 -4.372 20 HE2 TYR 2 HE2 TYR 2 2.760 8.508 -2.815 21 HH TYR 2 HH TYR 2 4.966 8.917 -3.227 22 H HIS 3 H HIS 3 -0.429 1.398 -1.756 23 HA HIS 3 HA HIS 3 -3.147 2.125 -2.425 24 HB2 HIS 3 HB2 HIS 3 -3.653 -0.089 -1.410 25 HB3 HIS 3 HB3 HIS 3 -2.401 -0.155 -2.649 26 HD2 HIS 3 HD2 HIS 3 -3.094 -1.322 0.781 27 HE1 HIS 3 HE1 HIS 3 1.143 -1.513 0.463 28 HE2 HIS 3 HE2 HIS 3 -0.875 -2.234 1.844 29 H ARG 4 H ARG 4 -1.119 2.571 0.348 30 HA ARG 4 HA ARG 4 -3.423 3.035 2.135 31 HB2 ARG 4 HB2 ARG 4 -0.428 3.056 2.665 32 HB3 ARG 4 HB3 ARG 4 -1.696 3.313 3.876 33 HG2 ARG 4 HG2 ARG 4 -2.608 1.043 3.397 34 HG3 ARG 4 HG3 ARG 4 -1.317 0.788 2.204 35 HD2 ARG 4 HD2 ARG 4 -0.709 -0.274 4.303 36 HD3 ARG 4 HD3 ARG 4 0.382 1.079 3.987 37 HE ARG 4 HE ARG 4 -1.905 1.125 5.923 38 HH11 ARG 4 HH11 ARG 4 1.319 2.250 4.956 39 HH12 ARG 4 HH12 ARG 4 1.528 3.208 6.404 40 HH21 ARG 4 HH21 ARG 4 -1.587 2.386 7.774 41 HH22 ARG 4 HH22 ARG 4 -0.103 3.283 7.990 42 H LEU 5 H LEU 5 -2.111 4.815 -0.248 43 HA LEU 5 HA LEU 5 -1.170 7.187 0.961 44 HB2 LEU 5 HB2 LEU 5 -0.948 6.667 -1.435 45 HB3 LEU 5 HB3 LEU 5 -2.709 6.733 -1.622 46 HG LEU 5 HG LEU 5 -2.646 9.149 -0.875 47 HD11 LEU 5 HD11 LEU 5 0.356 8.677 -1.212 48 HD12 LEU 5 HD12 LEU 5 -0.413 10.273 -1.066 49 HD13 LEU 5 HD13 LEU 5 -0.470 9.134 0.297 50 HD21 LEU 5 HD21 LEU 5 -1.808 9.988 -3.012 51 HD22 LEU 5 HD22 LEU 5 -0.998 8.432 -3.326 52 HD23 LEU 5 HD23 LEU 5 -2.783 8.524 -3.239 53 H SER 6 H SER 6 -4.517 6.119 0.242 54 HA SER 6 HA SER 6 -5.678 8.672 0.870 55 HB2 SER 6 HB2 SER 6 -7.795 7.465 0.748 56 HB3 SER 6 HB3 SER 6 -6.737 6.973 -0.593 57 HG SER 6 HG SER 6 -7.734 5.196 0.473 58 H HIS 7 H HIS 7 -4.571 5.970 2.835 59 HA HIS 7 HA HIS 7 -6.229 6.590 5.122 60 HB2 HIS 7 HB2 HIS 7 -3.661 4.984 4.913 61 HB3 HIS 7 HB3 HIS 7 -4.759 5.017 6.296 62 HD2 HIS 7 HD2 HIS 7 -6.434 3.045 6.345 63 HE1 HIS 7 HE1 HIS 7 -6.677 2.199 2.184 64 HE2 HIS 7 HE2 HIS 7 -7.465 1.493 4.505 65 H LEU 8 H LEU 8 -3.204 7.815 3.793 66 HA LEU 8 HA LEU 8 -2.500 9.192 6.307 67 HB2 LEU 8 HB2 LEU 8 -1.243 8.915 3.560 68 HB3 LEU 8 HB3 LEU 8 -0.743 10.190 4.673 69 HG LEU 8 HG LEU 8 -0.253 8.467 6.418 70 HD11 LEU 8 HD11 LEU 8 -0.628 6.535 4.089 71 HD12 LEU 8 HD12 LEU 8 0.083 6.128 5.666 72 HD13 LEU 8 HD13 LEU 8 -1.620 6.582 5.574 73 HD21 LEU 8 HD21 LEU 8 1.861 7.772 5.351 74 HD22 LEU 8 HD22 LEU 8 1.195 8.205 3.754 75 HD23 LEU 8 HD23 LEU 8 1.484 9.468 4.972 76 H HIS 9 H HIS 9 -3.569 10.016 2.934 77 HA HIS 9 HA HIS 9 -3.572 12.824 3.499 78 HB2 HIS 9 HB2 HIS 9 -4.657 11.107 1.269 79 HB3 HIS 9 HB3 HIS 9 -5.028 12.831 1.359 80 HD2 HIS 9 HD2 HIS 9 -3.461 14.229 -0.091 81 HE1 HIS 9 HE1 HIS 9 0.156 12.032 0.363 82 HE2 HIS 9 HE2 HIS 9 -0.918 14.079 -0.710 83 H SER 10 H SER 10 -5.998 10.333 4.133 84 HA SER 10 HA SER 10 -8.149 12.272 4.439 85 HB2 SER 10 HB2 SER 10 -9.364 10.393 5.465 86 HB3 SER 10 HB3 SER 10 -8.651 9.934 3.910 87 HG SER 10 HG SER 10 -7.183 8.739 4.905 88 H ARG 11 H ARG 11 -5.395 11.377 6.309 89 HA ARG 11 HA ARG 11 -6.598 12.388 8.828 90 HB2 ARG 11 HB2 ARG 11 -3.954 11.020 8.226 91 HB3 ARG 11 HB3 ARG 11 -4.473 11.584 9.831 92 HG2 ARG 11 HG2 ARG 11 -6.444 10.103 9.735 93 HG3 ARG 11 HG3 ARG 11 -5.943 9.531 8.126 94 HD2 ARG 11 HD2 ARG 11 -3.795 8.724 9.117 95 HD3 ARG 11 HD3 ARG 11 -4.355 9.251 10.711 96 HE ARG 11 HE ARG 11 -5.528 7.052 9.064 97 HH11 ARG 11 HH11 ARG 11 -5.125 8.636 12.216 98 HH12 ARG 11 HH12 ARG 11 -5.899 7.331 13.082 99 HH21 ARG 11 HH21 ARG 11 -6.527 5.390 10.237 100 HH22 ARG 11 HH22 ARG 11 -6.694 5.511 11.972 101 H LEU 12 H LEU 12 -4.841 13.506 6.126 102 HA LEU 12 HA LEU 12 -3.214 15.483 7.492 103 HB2 LEU 12 HB2 LEU 12 -2.614 14.573 5.272 104 HB3 LEU 12 HB3 LEU 12 -4.151 15.138 4.615 105 HG LEU 12 HG LEU 12 -3.453 17.510 5.130 106 HD11 LEU 12 HD11 LEU 12 -0.763 16.165 5.650 107 HD12 LEU 12 HD12 LEU 12 -1.041 17.911 5.497 108 HD13 LEU 12 HD13 LEU 12 -1.751 17.014 6.861 109 HD21 LEU 12 HD21 LEU 12 -1.668 15.877 3.296 110 HD22 LEU 12 HD22 LEU 12 -3.273 16.542 2.901 111 HD23 LEU 12 HD23 LEU 12 -1.911 17.640 3.223 112 H GLN 13 H GLN 13 -6.521 15.290 6.291 113 HA GLN 13 HA GLN 13 -6.954 18.090 5.964 114 HB2 GLN 13 HB2 GLN 13 -8.912 15.810 6.426 115 HB3 GLN 13 HB3 GLN 13 -9.355 17.446 5.897 116 HG2 GLN 13 HG2 GLN 13 -7.939 17.183 3.879 117 HG3 GLN 13 HG3 GLN 13 -7.497 15.549 4.392 118 HE21 GLN 13 HE21 GLN 13 -8.460 15.387 2.028 119 HE22 GLN 13 HE22 GLN 13 -10.161 14.967 1.966 120 H ASP 14 H ASP 14 -8.523 19.402 7.243 121 HA ASP 14 HA ASP 14 -7.792 19.370 10.014 122 HB2 ASP 14 HB2 ASP 14 -9.658 21.102 8.397 123 HB3 ASP 14 HB3 ASP 14 -9.433 21.310 10.135 124 HN1 NH2 15 HN1 NH2 15 -10.035 17.404 8.561 125 HN2 NH2 15 HN2 NH2 15 -11.095 17.171 9.934 Start of MODEL 11 1 H1 TRP 1 H1 TRP 1 2.744 -0.061 -1.752 2 H2 TRP 1 H2 TRP 1 4.019 -0.303 -0.749 3 H3 TRP 1 H3 TRP 1 3.858 1.139 -1.519 4 HA TRP 1 HA TRP 1 2.051 0.063 0.540 5 HB2 TRP 1 HB2 TRP 1 2.904 1.725 2.000 6 HB3 TRP 1 HB3 TRP 1 4.280 0.842 1.349 7 HD1 TRP 1 HD1 TRP 1 5.985 2.199 -0.179 8 HE1 TRP 1 HE1 TRP 1 6.367 4.667 -0.653 9 HE3 TRP 1 HE3 TRP 1 1.627 4.061 1.738 10 HZ2 TRP 1 HZ2 TRP 1 4.941 7.158 -0.297 11 HZ3 TRP 1 HZ3 TRP 1 1.170 6.487 1.658 12 HH2 TRP 1 HH2 TRP 1 2.802 8.048 0.645 13 H TYR 2 H TYR 2 2.230 1.953 -2.318 14 HA TYR 2 HA TYR 2 0.889 4.253 -1.496 15 HB2 TYR 2 HB2 TYR 2 1.323 3.037 -4.181 16 HB3 TYR 2 HB3 TYR 2 0.307 4.456 -3.987 17 HD1 TYR 2 HD1 TYR 2 3.672 3.336 -4.377 18 HD2 TYR 2 HD2 TYR 2 1.263 6.472 -2.685 19 HE1 TYR 2 HE1 TYR 2 5.648 4.828 -4.349 20 HE2 TYR 2 HE2 TYR 2 3.238 7.978 -2.663 21 HH TYR 2 HH TYR 2 6.445 6.902 -3.833 22 H HIS 3 H HIS 3 -0.617 1.232 -1.612 23 HA HIS 3 HA HIS 3 -3.251 2.197 -2.321 24 HB2 HIS 3 HB2 HIS 3 -3.978 0.041 -1.320 25 HB3 HIS 3 HB3 HIS 3 -2.725 -0.143 -2.556 26 HD2 HIS 3 HD2 HIS 3 -3.565 -1.285 0.843 27 HE1 HIS 3 HE1 HIS 3 0.649 -1.810 0.610 28 HE2 HIS 3 HE2 HIS 3 -1.448 -2.375 1.938 29 H ARG 4 H ARG 4 -1.241 2.424 0.504 30 HA ARG 4 HA ARG 4 -3.509 2.996 2.292 31 HB2 ARG 4 HB2 ARG 4 -0.503 2.984 2.762 32 HB3 ARG 4 HB3 ARG 4 -1.746 3.227 4.005 33 HG2 ARG 4 HG2 ARG 4 -2.692 0.985 3.497 34 HG3 ARG 4 HG3 ARG 4 -1.419 0.730 2.284 35 HD2 ARG 4 HD2 ARG 4 -0.796 -0.380 4.356 36 HD3 ARG 4 HD3 ARG 4 0.302 0.968 4.047 37 HE ARG 4 HE ARG 4 -0.530 2.099 5.910 38 HH11 ARG 4 HH11 ARG 4 -2.531 -0.755 5.249 39 HH12 ARG 4 HH12 ARG 4 -3.369 -0.648 6.778 40 HH21 ARG 4 HH21 ARG 4 -1.643 2.190 7.892 41 HH22 ARG 4 HH22 ARG 4 -2.877 1.011 8.259 42 H LEU 5 H LEU 5 -1.950 4.728 -0.065 43 HA LEU 5 HA LEU 5 -1.130 7.111 1.227 44 HB2 LEU 5 HB2 LEU 5 -0.620 6.494 -1.126 45 HB3 LEU 5 HB3 LEU 5 -2.336 6.657 -1.529 46 HG LEU 5 HG LEU 5 -2.169 9.100 -0.782 47 HD11 LEU 5 HD11 LEU 5 0.151 10.042 -0.840 48 HD12 LEU 5 HD12 LEU 5 -0.115 8.959 0.546 49 HD13 LEU 5 HD13 LEU 5 0.791 8.384 -0.876 50 HD21 LEU 5 HD21 LEU 5 -2.184 8.396 -3.137 51 HD22 LEU 5 HD22 LEU 5 -1.121 9.799 -2.884 52 HD23 LEU 5 HD23 LEU 5 -0.408 8.183 -3.095 53 H SER 6 H SER 6 -4.347 5.975 0.225 54 HA SER 6 HA SER 6 -5.707 8.463 0.485 55 HB2 SER 6 HB2 SER 6 -6.650 6.534 -0.701 56 HB3 SER 6 HB3 SER 6 -6.687 5.602 0.810 57 HG SER 6 HG SER 6 -8.134 7.963 0.218 58 H HIS 7 H HIS 7 -4.586 6.129 2.899 59 HA HIS 7 HA HIS 7 -6.344 7.104 4.992 60 HB2 HIS 7 HB2 HIS 7 -3.810 5.434 5.121 61 HB3 HIS 7 HB3 HIS 7 -4.939 5.703 6.450 62 HD2 HIS 7 HD2 HIS 7 -6.651 3.818 6.766 63 HE1 HIS 7 HE1 HIS 7 -6.815 2.277 2.804 64 HE2 HIS 7 HE2 HIS 7 -7.679 1.996 5.188 65 H LEU 8 H LEU 8 -3.017 7.789 3.867 66 HA LEU 8 HA LEU 8 -2.315 9.433 6.147 67 HB2 LEU 8 HB2 LEU 8 -1.230 9.064 3.332 68 HB3 LEU 8 HB3 LEU 8 -0.631 10.347 4.388 69 HG LEU 8 HG LEU 8 -0.064 8.653 6.128 70 HD11 LEU 8 HD11 LEU 8 -0.628 6.684 3.870 71 HD12 LEU 8 HD12 LEU 8 0.198 6.294 5.396 72 HD13 LEU 8 HD13 LEU 8 -1.504 6.779 5.425 73 HD21 LEU 8 HD21 LEU 8 1.574 9.601 4.548 74 HD22 LEU 8 HD22 LEU 8 1.963 7.905 4.932 75 HD23 LEU 8 HD23 LEU 8 1.193 8.318 3.378 76 H HIS 9 H HIS 9 -3.522 10.115 2.812 77 HA HIS 9 HA HIS 9 -3.588 12.953 3.278 78 HB2 HIS 9 HB2 HIS 9 -4.673 11.137 1.114 79 HB3 HIS 9 HB3 HIS 9 -4.973 12.880 1.127 80 HD2 HIS 9 HD2 HIS 9 -3.370 14.017 -0.528 81 HE1 HIS 9 HE1 HIS 9 0.212 11.880 0.301 82 HE2 HIS 9 HE2 HIS 9 -0.817 13.761 -1.072 83 H SER 10 H SER 10 -5.728 10.401 4.225 84 HA SER 10 HA SER 10 -8.070 12.149 4.444 85 HB2 SER 10 HB2 SER 10 -8.402 9.763 4.065 86 HB3 SER 10 HB3 SER 10 -7.453 9.369 5.516 87 HG SER 10 HG SER 10 -9.929 10.747 5.401 88 H ARG 11 H ARG 11 -5.438 10.946 6.534 89 HA ARG 11 HA ARG 11 -6.521 12.210 8.924 90 HB2 ARG 11 HB2 ARG 11 -3.858 10.898 8.286 91 HB3 ARG 11 HB3 ARG 11 -4.293 11.549 9.879 92 HG2 ARG 11 HG2 ARG 11 -6.225 10.035 10.018 93 HG3 ARG 11 HG3 ARG 11 -5.867 9.392 8.403 94 HD2 ARG 11 HD2 ARG 11 -3.658 8.619 9.202 95 HD3 ARG 11 HD3 ARG 11 -4.026 9.244 10.821 96 HE ARG 11 HE ARG 11 -6.038 7.637 10.720 97 HH11 ARG 11 HH11 ARG 11 -2.939 6.973 9.153 98 HH12 ARG 11 HH12 ARG 11 -3.155 5.238 9.215 99 HH21 ARG 11 HH21 ARG 11 -6.285 5.394 10.785 100 HH22 ARG 11 HH22 ARG 11 -5.037 4.344 10.148 101 H LEU 12 H LEU 12 -4.808 13.332 6.199 102 HA LEU 12 HA LEU 12 -3.267 15.430 7.460 103 HB2 LEU 12 HB2 LEU 12 -2.702 14.523 5.252 104 HB3 LEU 12 HB3 LEU 12 -4.306 14.944 4.643 105 HG LEU 12 HG LEU 12 -3.777 17.377 5.014 106 HD11 LEU 12 HD11 LEU 12 -0.976 16.268 5.498 107 HD12 LEU 12 HD12 LEU 12 -1.395 17.987 5.293 108 HD13 LEU 12 HD13 LEU 12 -1.980 17.093 6.709 109 HD21 LEU 12 HD21 LEU 12 -3.575 16.308 2.822 110 HD22 LEU 12 HD22 LEU 12 -2.317 17.537 3.047 111 HD23 LEU 12 HD23 LEU 12 -1.905 15.811 3.207 112 H GLN 13 H GLN 13 -6.630 15.029 6.552 113 HA GLN 13 HA GLN 13 -7.198 17.775 6.024 114 HB2 GLN 13 HB2 GLN 13 -9.091 15.554 6.913 115 HB3 GLN 13 HB3 GLN 13 -9.545 17.057 6.103 116 HG2 GLN 13 HG2 GLN 13 -7.843 14.812 4.948 117 HG3 GLN 13 HG3 GLN 13 -9.499 15.208 4.481 118 HE21 GLN 13 HE21 GLN 13 -7.038 15.090 2.831 119 HE22 GLN 13 HE22 GLN 13 -6.895 16.673 2.088 120 H ASP 14 H ASP 14 -8.675 19.152 7.278 121 HA ASP 14 HA ASP 14 -7.750 19.382 9.989 122 HB2 ASP 14 HB2 ASP 14 -9.707 20.985 8.353 123 HB3 ASP 14 HB3 ASP 14 -9.353 21.339 10.049 124 HN1 NH2 15 HN1 NH2 15 -10.042 17.294 8.891 125 HN2 NH2 15 HN2 NH2 15 -11.040 17.207 10.326 Start of MODEL 12 1 H1 TRP 1 H1 TRP 1 2.893 -0.049 -1.513 2 H2 TRP 1 H2 TRP 1 4.122 -0.270 -0.455 3 H3 TRP 1 H3 TRP 1 3.982 1.162 -1.259 4 HA TRP 1 HA TRP 1 2.108 0.100 0.749 5 HB2 TRP 1 HB2 TRP 1 2.874 1.801 2.213 6 HB3 TRP 1 HB3 TRP 1 4.295 0.940 1.635 7 HD1 TRP 1 HD1 TRP 1 6.004 2.307 0.131 8 HE1 TRP 1 HE1 TRP 1 6.354 4.795 -0.342 9 HE3 TRP 1 HE3 TRP 1 1.562 4.092 1.918 10 HZ2 TRP 1 HZ2 TRP 1 4.864 7.251 -0.038 11 HZ3 TRP 1 HZ3 TRP 1 1.042 6.505 1.783 12 HH2 TRP 1 HH2 TRP 1 2.677 8.098 0.808 13 H TYR 2 H TYR 2 2.385 1.959 -2.119 14 HA TYR 2 HA TYR 2 0.974 4.246 -1.385 15 HB2 TYR 2 HB2 TYR 2 1.537 3.011 -4.040 16 HB3 TYR 2 HB3 TYR 2 0.489 4.423 -3.891 17 HD1 TYR 2 HD1 TYR 2 3.885 3.319 -4.102 18 HD2 TYR 2 HD2 TYR 2 1.372 6.464 -2.582 19 HE1 TYR 2 HE1 TYR 2 5.846 4.835 -4.001 20 HE2 TYR 2 HE2 TYR 2 3.325 7.986 -2.488 21 HH TYR 2 HH TYR 2 5.572 8.216 -2.853 22 H HIS 3 H HIS 3 -0.493 1.186 -1.580 23 HA HIS 3 HA HIS 3 -3.107 2.127 -2.374 24 HB2 HIS 3 HB2 HIS 3 -3.849 -0.039 -1.389 25 HB3 HIS 3 HB3 HIS 3 -2.545 -0.210 -2.569 26 HD2 HIS 3 HD2 HIS 3 -3.511 -1.342 0.808 27 HE1 HIS 3 HE1 HIS 3 0.717 -1.831 0.719 28 HE2 HIS 3 HE2 HIS 3 -1.426 -2.420 1.975 29 H ARG 4 H ARG 4 -1.209 2.393 0.523 30 HA ARG 4 HA ARG 4 -3.560 2.989 2.196 31 HB2 ARG 4 HB2 ARG 4 -0.591 2.935 2.850 32 HB3 ARG 4 HB3 ARG 4 -1.903 3.188 4.010 33 HG2 ARG 4 HG2 ARG 4 -2.834 0.943 3.419 34 HG3 ARG 4 HG3 ARG 4 -1.461 0.697 2.309 35 HD2 ARG 4 HD2 ARG 4 -1.013 -0.417 4.428 36 HD3 ARG 4 HD3 ARG 4 0.112 0.931 4.199 37 HE ARG 4 HE ARG 4 -2.330 1.068 5.940 38 HH11 ARG 4 HH11 ARG 4 1.089 1.812 5.379 39 HH12 ARG 4 HH12 ARG 4 1.260 2.669 6.895 40 HH21 ARG 4 HH21 ARG 4 -2.068 2.188 7.880 41 HH22 ARG 4 HH22 ARG 4 -0.518 2.888 8.298 42 H LEU 5 H LEU 5 -1.954 4.714 -0.112 43 HA LEU 5 HA LEU 5 -1.079 7.067 1.198 44 HB2 LEU 5 HB2 LEU 5 -0.583 6.512 -1.153 45 HB3 LEU 5 HB3 LEU 5 -2.303 6.629 -1.552 46 HG LEU 5 HG LEU 5 -2.247 9.051 -0.815 47 HD11 LEU 5 HD11 LEU 5 0.752 8.470 -0.797 48 HD12 LEU 5 HD12 LEU 5 0.037 10.094 -0.777 49 HD13 LEU 5 HD13 LEU 5 -0.224 8.991 0.595 50 HD21 LEU 5 HD21 LEU 5 -2.124 8.365 -3.173 51 HD22 LEU 5 HD22 LEU 5 -1.151 9.819 -2.869 52 HD23 LEU 5 HD23 LEU 5 -0.350 8.234 -3.050 53 H SER 6 H SER 6 -4.355 6.060 0.150 54 HA SER 6 HA SER 6 -5.545 8.638 0.531 55 HB2 SER 6 HB2 SER 6 -6.666 5.818 0.471 56 HB3 SER 6 HB3 SER 6 -7.671 7.285 0.591 57 HG SER 6 HG SER 6 -5.843 6.646 -1.480 58 H HIS 7 H HIS 7 -4.619 6.091 2.794 59 HA HIS 7 HA HIS 7 -6.418 6.969 4.892 60 HB2 HIS 7 HB2 HIS 7 -3.886 5.288 4.991 61 HB3 HIS 7 HB3 HIS 7 -5.044 5.493 6.308 62 HD2 HIS 7 HD2 HIS 7 -6.756 3.596 6.500 63 HE1 HIS 7 HE1 HIS 7 -6.869 2.270 2.460 64 HE2 HIS 7 HE2 HIS 7 -7.759 1.858 4.815 65 H LEU 8 H LEU 8 -3.090 7.743 3.843 66 HA LEU 8 HA LEU 8 -2.470 9.317 6.209 67 HB2 LEU 8 HB2 LEU 8 -1.250 9.000 3.437 68 HB3 LEU 8 HB3 LEU 8 -0.714 10.264 4.542 69 HG LEU 8 HG LEU 8 -0.258 8.508 6.287 70 HD11 LEU 8 HD11 LEU 8 -1.612 6.641 5.396 71 HD12 LEU 8 HD12 LEU 8 -0.628 6.628 3.908 72 HD13 LEU 8 HD13 LEU 8 0.097 6.189 5.474 73 HD21 LEU 8 HD21 LEU 8 1.192 8.312 3.618 74 HD22 LEU 8 HD22 LEU 8 1.475 9.546 4.869 75 HD23 LEU 8 HD23 LEU 8 1.870 7.844 5.199 76 H HIS 9 H HIS 9 -3.606 10.032 2.848 77 HA HIS 9 HA HIS 9 -3.648 12.855 3.315 78 HB2 HIS 9 HB2 HIS 9 -4.772 11.036 1.184 79 HB3 HIS 9 HB3 HIS 9 -5.119 12.769 1.200 80 HD2 HIS 9 HD2 HIS 9 -3.605 13.942 -0.499 81 HE1 HIS 9 HE1 HIS 9 0.062 11.929 0.265 82 HE2 HIS 9 HE2 HIS 9 -1.059 13.777 -1.092 83 H SER 10 H SER 10 -5.857 10.334 4.264 84 HA SER 10 HA SER 10 -8.127 12.154 4.556 85 HB2 SER 10 HB2 SER 10 -7.581 9.355 5.632 86 HB3 SER 10 HB3 SER 10 -9.091 10.250 5.874 87 HG SER 10 HG SER 10 -7.946 9.406 3.434 88 H ARG 11 H ARG 11 -5.329 11.166 6.450 89 HA ARG 11 HA ARG 11 -6.384 12.359 8.923 90 HB2 ARG 11 HB2 ARG 11 -3.759 11.017 8.188 91 HB3 ARG 11 HB3 ARG 11 -4.108 11.685 9.792 92 HG2 ARG 11 HG2 ARG 11 -6.040 10.186 10.036 93 HG3 ARG 11 HG3 ARG 11 -5.787 9.551 8.401 94 HD2 ARG 11 HD2 ARG 11 -3.557 8.726 9.051 95 HD3 ARG 11 HD3 ARG 11 -3.780 9.356 10.688 96 HE ARG 11 HE ARG 11 -5.153 7.025 9.449 97 HH11 ARG 11 HH11 ARG 11 -4.675 9.074 12.304 98 HH12 ARG 11 HH12 ARG 11 -5.418 7.914 13.385 99 HH21 ARG 11 HH21 ARG 11 -6.110 5.561 10.889 100 HH22 ARG 11 HH22 ARG 11 -6.219 5.950 12.594 101 H LEU 12 H LEU 12 -4.818 13.462 6.108 102 HA LEU 12 HA LEU 12 -3.216 15.555 7.287 103 HB2 LEU 12 HB2 LEU 12 -2.802 14.693 5.022 104 HB3 LEU 12 HB3 LEU 12 -4.441 15.143 4.532 105 HG LEU 12 HG LEU 12 -3.856 17.563 4.957 106 HD11 LEU 12 HD11 LEU 12 -1.053 16.383 5.192 107 HD12 LEU 12 HD12 LEU 12 -1.434 18.117 5.055 108 HD13 LEU 12 HD13 LEU 12 -1.944 17.203 6.490 109 HD21 LEU 12 HD21 LEU 12 -3.852 16.559 2.721 110 HD22 LEU 12 HD22 LEU 12 -2.555 17.767 2.881 111 HD23 LEU 12 HD23 LEU 12 -2.166 16.030 2.945 112 H GLN 13 H GLN 13 -6.630 15.153 6.542 113 HA GLN 13 HA GLN 13 -7.219 17.928 6.189 114 HB2 GLN 13 HB2 GLN 13 -9.015 15.570 6.872 115 HB3 GLN 13 HB3 GLN 13 -9.576 17.163 6.328 116 HG2 GLN 13 HG2 GLN 13 -8.301 16.877 4.203 117 HG3 GLN 13 HG3 GLN 13 -7.781 15.278 4.735 118 HE21 GLN 13 HE21 GLN 13 -8.944 15.046 2.441 119 HE22 GLN 13 HE22 GLN 13 -10.621 14.554 2.548 120 H ASP 14 H ASP 14 -6.446 16.187 9.023 121 HA ASP 14 HA ASP 14 -7.427 18.412 10.634 122 HB2 ASP 14 HB2 ASP 14 -8.342 16.819 12.382 123 HB3 ASP 14 HB3 ASP 14 -9.297 17.101 10.922 124 HN1 NH2 15 HN1 NH2 15 -4.792 16.900 9.772 125 HN2 NH2 15 HN2 NH2 15 -3.899 16.905 11.278 Start of MODEL 13 1 H1 TRP 1 H1 TRP 1 2.280 -0.005 -2.622 2 H2 TRP 1 H2 TRP 1 3.624 -0.383 -1.755 3 H3 TRP 1 H3 TRP 1 3.489 1.105 -2.444 4 HA TRP 1 HA TRP 1 1.820 0.035 -0.269 5 HB2 TRP 1 HB2 TRP 1 2.916 1.574 1.173 6 HB3 TRP 1 HB3 TRP 1 4.175 0.684 0.339 7 HD1 TRP 1 HD1 TRP 1 5.770 2.040 -1.284 8 HE1 TRP 1 HE1 TRP 1 6.207 4.520 -1.676 9 HE3 TRP 1 HE3 TRP 1 1.706 3.963 1.152 10 HZ2 TRP 1 HZ2 TRP 1 4.932 7.037 -1.052 11 HZ3 TRP 1 HZ3 TRP 1 1.328 6.405 1.210 12 HH2 TRP 1 HH2 TRP 1 2.926 7.955 0.117 13 H TYR 2 H TYR 2 1.831 2.048 -3.048 14 HA TYR 2 HA TYR 2 0.823 4.406 -1.986 15 HB2 TYR 2 HB2 TYR 2 0.810 3.283 -4.754 16 HB3 TYR 2 HB3 TYR 2 -0.018 4.793 -4.392 17 HD1 TYR 2 HD1 TYR 2 3.119 3.356 -5.247 18 HD2 TYR 2 HD2 TYR 2 1.316 6.622 -3.110 19 HE1 TYR 2 HE1 TYR 2 5.243 4.629 -5.409 20 HE2 TYR 2 HE2 TYR 2 3.434 7.901 -3.272 21 HH TYR 2 HH TYR 2 6.331 6.573 -4.909 22 H HIS 3 H HIS 3 -1.021 1.557 -2.102 23 HA HIS 3 HA HIS 3 -3.599 2.855 -2.417 24 HB2 HIS 3 HB2 HIS 3 -4.452 0.709 -1.499 25 HB3 HIS 3 HB3 HIS 3 -3.351 0.482 -2.859 26 HD2 HIS 3 HD2 HIS 3 -3.939 -0.686 0.619 27 HE1 HIS 3 HE1 HIS 3 0.101 -1.749 -0.184 28 HE2 HIS 3 HE2 HIS 3 -1.862 -2.082 1.409 29 H ARG 4 H ARG 4 -1.274 2.552 0.175 30 HA ARG 4 HA ARG 4 -3.195 3.035 2.309 31 HB2 ARG 4 HB2 ARG 4 -0.154 3.188 2.251 32 HB3 ARG 4 HB3 ARG 4 -1.160 3.294 3.707 33 HG2 ARG 4 HG2 ARG 4 -2.047 1.018 3.259 34 HG3 ARG 4 HG3 ARG 4 -1.042 0.916 1.804 35 HD2 ARG 4 HD2 ARG 4 0.075 -0.252 3.638 36 HD3 ARG 4 HD3 ARG 4 0.997 1.185 3.191 37 HE ARG 4 HE ARG 4 0.463 2.186 5.241 38 HH11 ARG 4 HH11 ARG 4 -1.287 -0.862 4.869 39 HH12 ARG 4 HH12 ARG 4 -1.763 -0.928 6.554 40 HH21 ARG 4 HH21 ARG 4 -0.178 2.072 7.426 41 HH22 ARG 4 HH22 ARG 4 -1.142 0.729 7.988 42 H LEU 5 H LEU 5 -1.733 5.013 -0.065 43 HA LEU 5 HA LEU 5 -1.114 7.368 1.360 44 HB2 LEU 5 HB2 LEU 5 -0.571 6.844 -1.029 45 HB3 LEU 5 HB3 LEU 5 -2.290 6.999 -1.419 46 HG LEU 5 HG LEU 5 -2.146 9.403 -0.497 47 HD11 LEU 5 HD11 LEU 5 0.823 8.763 -0.826 48 HD12 LEU 5 HD12 LEU 5 0.144 10.391 -0.622 49 HD13 LEU 5 HD13 LEU 5 0.007 9.199 0.692 50 HD21 LEU 5 HD21 LEU 5 -0.532 8.627 -2.948 51 HD22 LEU 5 HD22 LEU 5 -2.302 8.810 -2.876 52 HD23 LEU 5 HD23 LEU 5 -1.250 10.225 -2.618 53 H SER 6 H SER 6 -4.223 5.999 0.337 54 HA SER 6 HA SER 6 -5.812 8.337 0.649 55 HB2 SER 6 HB2 SER 6 -6.551 6.315 -0.545 56 HB3 SER 6 HB3 SER 6 -6.498 5.392 0.968 57 HG SER 6 HG SER 6 -8.600 6.159 0.455 58 H HIS 7 H HIS 7 -4.513 6.015 3.025 59 HA HIS 7 HA HIS 7 -6.359 6.892 5.103 60 HB2 HIS 7 HB2 HIS 7 -3.779 5.367 5.513 61 HB3 HIS 7 HB3 HIS 7 -5.231 5.342 6.512 62 HD2 HIS 7 HD2 HIS 7 -3.514 2.972 4.654 63 HE1 HIS 7 HE1 HIS 7 -7.441 2.282 3.182 64 HE2 HIS 7 HE2 HIS 7 -5.091 1.325 3.365 65 H LEU 8 H LEU 8 -3.040 7.659 4.038 66 HA LEU 8 HA LEU 8 -2.370 9.215 6.388 67 HB2 LEU 8 HB2 LEU 8 -1.249 8.935 3.575 68 HB3 LEU 8 HB3 LEU 8 -0.687 10.219 4.657 69 HG LEU 8 HG LEU 8 -0.104 8.495 6.373 70 HD11 LEU 8 HD11 LEU 8 -1.521 6.619 5.613 71 HD12 LEU 8 HD12 LEU 8 -0.629 6.570 4.065 72 HD13 LEU 8 HD13 LEU 8 0.189 6.159 5.589 73 HD21 LEU 8 HD21 LEU 8 1.540 9.496 4.830 74 HD22 LEU 8 HD22 LEU 8 1.939 7.791 5.168 75 HD23 LEU 8 HD23 LEU 8 1.178 8.244 3.623 76 H HIS 9 H HIS 9 -3.606 10.021 3.081 77 HA HIS 9 HA HIS 9 -3.641 12.839 3.668 78 HB2 HIS 9 HB2 HIS 9 -4.709 11.111 1.435 79 HB3 HIS 9 HB3 HIS 9 -5.106 12.828 1.529 80 HD2 HIS 9 HD2 HIS 9 -3.595 14.104 -0.106 81 HE1 HIS 9 HE1 HIS 9 0.120 12.183 0.634 82 HE2 HIS 9 HE2 HIS 9 -1.038 14.039 -0.668 83 H SER 10 H SER 10 -5.917 10.228 4.276 84 HA SER 10 HA SER 10 -8.224 11.938 4.633 85 HB2 SER 10 HB2 SER 10 -8.466 9.556 4.190 86 HB3 SER 10 HB3 SER 10 -7.550 9.162 5.663 87 HG SER 10 HG SER 10 -9.839 9.061 5.934 88 H ARG 11 H ARG 11 -5.391 11.197 6.523 89 HA ARG 11 HA ARG 11 -6.589 12.332 8.986 90 HB2 ARG 11 HB2 ARG 11 -3.973 10.901 8.401 91 HB3 ARG 11 HB3 ARG 11 -4.386 11.607 9.980 92 HG2 ARG 11 HG2 ARG 11 -6.384 10.173 10.122 93 HG3 ARG 11 HG3 ARG 11 -6.019 9.475 8.530 94 HD2 ARG 11 HD2 ARG 11 -3.859 8.636 9.391 95 HD3 ARG 11 HD3 ARG 11 -4.218 9.322 10.986 96 HE ARG 11 HE ARG 11 -5.543 6.992 9.688 97 HH11 ARG 11 HH11 ARG 11 -5.177 9.064 12.534 98 HH12 ARG 11 HH12 ARG 11 -6.000 7.939 13.595 99 HH21 ARG 11 HH21 ARG 11 -6.578 5.546 11.096 100 HH22 ARG 11 HH22 ARG 11 -6.790 5.963 12.782 101 H LEU 12 H LEU 12 -4.679 13.272 6.265 102 HA LEU 12 HA LEU 12 -3.254 15.424 7.617 103 HB2 LEU 12 HB2 LEU 12 -2.309 14.302 5.647 104 HB3 LEU 12 HB3 LEU 12 -3.754 14.722 4.705 105 HG LEU 12 HG LEU 12 -3.208 17.161 5.025 106 HD11 LEU 12 HD11 LEU 12 -0.595 16.009 6.107 107 HD12 LEU 12 HD12 LEU 12 -0.902 17.719 5.718 108 HD13 LEU 12 HD13 LEU 12 -1.781 16.938 7.050 109 HD21 LEU 12 HD21 LEU 12 -2.624 15.933 2.986 110 HD22 LEU 12 HD22 LEU 12 -1.393 17.155 3.372 111 HD23 LEU 12 HD23 LEU 12 -1.075 15.437 3.712 112 H GLN 13 H GLN 13 -6.278 15.008 5.784 113 HA GLN 13 HA GLN 13 -6.701 17.783 5.272 114 HB2 GLN 13 HB2 GLN 13 -8.991 17.086 4.696 115 HB3 GLN 13 HB3 GLN 13 -7.784 16.020 3.959 116 HG2 GLN 13 HG2 GLN 13 -8.141 14.360 5.754 117 HG3 GLN 13 HG3 GLN 13 -9.326 15.419 6.527 118 HE21 GLN 13 HE21 GLN 13 -10.237 12.979 6.012 119 HE22 GLN 13 HE22 GLN 13 -11.289 12.958 4.610 120 H ASP 14 H ASP 14 -8.475 19.102 6.147 121 HA ASP 14 HA ASP 14 -8.342 19.187 9.012 122 HB2 ASP 14 HB2 ASP 14 -8.343 21.243 7.915 123 HB3 ASP 14 HB3 ASP 14 -9.759 20.822 6.942 124 HN1 NH2 15 HN1 NH2 15 -9.200 17.525 10.070 125 HN2 NH2 15 HN2 NH2 15 -10.913 17.131 10.049 Start of MODEL 14 1 H1 TRP 1 H1 TRP 1 2.832 0.291 -2.108 2 H2 TRP 1 H2 TRP 1 4.151 0.060 -1.158 3 H3 TRP 1 H3 TRP 1 3.918 1.516 -1.881 4 HA TRP 1 HA TRP 1 2.219 0.321 0.203 5 HB2 TRP 1 HB2 TRP 1 3.053 1.989 1.686 6 HB3 TRP 1 HB3 TRP 1 4.434 1.167 0.979 7 HD1 TRP 1 HD1 TRP 1 6.057 2.605 -0.562 8 HE1 TRP 1 HE1 TRP 1 6.359 5.101 -0.967 9 HE3 TRP 1 HE3 TRP 1 1.697 4.282 1.512 10 HZ2 TRP 1 HZ2 TRP 1 4.883 7.545 -0.473 11 HZ3 TRP 1 HZ3 TRP 1 1.162 6.692 1.507 12 HH2 TRP 1 HH2 TRP 1 2.743 8.333 0.526 13 H TYR 2 H TYR 2 2.257 2.321 -2.585 14 HA TYR 2 HA TYR 2 0.820 4.518 -1.655 15 HB2 TYR 2 HB2 TYR 2 1.235 3.404 -4.395 16 HB3 TYR 2 HB3 TYR 2 0.179 4.789 -4.123 17 HD1 TYR 2 HD1 TYR 2 3.568 3.783 -4.610 18 HD2 TYR 2 HD2 TYR 2 1.093 6.790 -2.794 19 HE1 TYR 2 HE1 TYR 2 5.498 5.341 -4.578 20 HE2 TYR 2 HE2 TYR 2 3.019 8.363 -2.755 21 HH TYR 2 HH TYR 2 5.216 8.673 -3.269 22 H HIS 3 H HIS 3 -0.549 1.422 -1.886 23 HA HIS 3 HA HIS 3 -3.245 2.290 -2.483 24 HB2 HIS 3 HB2 HIS 3 -3.849 0.068 -1.541 25 HB3 HIS 3 HB3 HIS 3 -2.611 -0.018 -2.799 26 HD2 HIS 3 HD2 HIS 3 -3.330 -1.320 0.564 27 HE1 HIS 3 HE1 HIS 3 0.905 -1.605 0.247 28 HE2 HIS 3 HE2 HIS 3 -1.145 -2.345 1.581 29 H ARG 4 H ARG 4 -1.182 2.530 0.294 30 HA ARG 4 HA ARG 4 -3.453 3.010 2.112 31 HB2 ARG 4 HB2 ARG 4 -0.453 2.951 2.598 32 HB3 ARG 4 HB3 ARG 4 -1.681 3.236 3.837 33 HG2 ARG 4 HG2 ARG 4 -2.704 1.024 3.336 34 HG3 ARG 4 HG3 ARG 4 -1.429 0.718 2.136 35 HD2 ARG 4 HD2 ARG 4 0.287 0.949 3.906 36 HD3 ARG 4 HD3 ARG 4 -0.986 1.248 5.106 37 HE ARG 4 HE ARG 4 -1.852 -1.063 4.531 38 HH11 ARG 4 HH11 ARG 4 1.577 -0.261 4.102 39 HH12 ARG 4 HH12 ARG 4 2.088 -1.925 4.277 40 HH21 ARG 4 HH21 ARG 4 -1.146 -3.197 4.735 41 HH22 ARG 4 HH22 ARG 4 0.556 -3.579 4.627 42 H LEU 5 H LEU 5 -2.068 4.843 -0.225 43 HA LEU 5 HA LEU 5 -1.144 7.156 1.108 44 HB2 LEU 5 HB2 LEU 5 -0.837 6.648 -1.304 45 HB3 LEU 5 HB3 LEU 5 -2.577 6.877 -1.552 46 HG LEU 5 HG LEU 5 -2.284 9.264 -0.680 47 HD11 LEU 5 HD11 LEU 5 0.649 8.495 -1.067 48 HD12 LEU 5 HD12 LEU 5 0.054 10.154 -0.869 49 HD13 LEU 5 HD13 LEU 5 -0.122 8.993 0.465 50 HD21 LEU 5 HD21 LEU 5 -2.506 8.704 -3.061 51 HD22 LEU 5 HD22 LEU 5 -1.390 10.066 -2.820 52 HD23 LEU 5 HD23 LEU 5 -0.747 8.440 -3.170 53 H SER 6 H SER 6 -4.445 6.084 0.290 54 HA SER 6 HA SER 6 -5.750 8.561 0.870 55 HB2 SER 6 HB2 SER 6 -6.777 6.768 -0.451 56 HB3 SER 6 HB3 SER 6 -6.741 5.688 0.959 57 HG SER 6 HG SER 6 -8.768 6.708 0.683 58 H HIS 7 H HIS 7 -4.588 5.898 2.919 59 HA HIS 7 HA HIS 7 -6.175 6.615 5.211 60 HB2 HIS 7 HB2 HIS 7 -3.604 5.009 5.001 61 HB3 HIS 7 HB3 HIS 7 -4.659 5.090 6.415 62 HD2 HIS 7 HD2 HIS 7 -6.276 3.103 6.599 63 HE1 HIS 7 HE1 HIS 7 -6.705 2.111 2.483 64 HE2 HIS 7 HE2 HIS 7 -7.373 1.476 4.864 65 H LEU 8 H LEU 8 -3.150 7.796 3.840 66 HA LEU 8 HA LEU 8 -2.409 9.225 6.318 67 HB2 LEU 8 HB2 LEU 8 -1.231 8.946 3.530 68 HB3 LEU 8 HB3 LEU 8 -0.701 10.217 4.641 69 HG LEU 8 HG LEU 8 -0.141 8.477 6.347 70 HD11 LEU 8 HD11 LEU 8 0.175 6.154 5.574 71 HD12 LEU 8 HD12 LEU 8 -1.538 6.607 5.556 72 HD13 LEU 8 HD13 LEU 8 -0.619 6.557 4.030 73 HD21 LEU 8 HD21 LEU 8 1.539 9.480 4.838 74 HD22 LEU 8 HD22 LEU 8 1.927 7.783 5.185 75 HD23 LEU 8 HD23 LEU 8 1.198 8.219 3.623 76 H HIS 9 H HIS 9 -3.560 10.007 2.973 77 HA HIS 9 HA HIS 9 -3.554 12.829 3.507 78 HB2 HIS 9 HB2 HIS 9 -4.616 11.073 1.297 79 HB3 HIS 9 HB3 HIS 9 -4.965 12.810 1.347 80 HD2 HIS 9 HD2 HIS 9 -3.394 14.071 -0.221 81 HE1 HIS 9 HE1 HIS 9 0.224 11.942 0.456 82 HE2 HIS 9 HE2 HIS 9 -0.851 13.889 -0.800 83 H SER 10 H SER 10 -5.989 10.321 4.084 84 HA SER 10 HA SER 10 -8.143 12.251 4.375 85 HB2 SER 10 HB2 SER 10 -9.368 10.370 5.379 86 HB3 SER 10 HB3 SER 10 -8.612 9.901 3.836 87 HG SER 10 HG SER 10 -7.109 8.771 4.907 88 H ARG 11 H ARG 11 -5.417 11.397 6.272 89 HA ARG 11 HA ARG 11 -6.670 12.410 8.768 90 HB2 ARG 11 HB2 ARG 11 -4.036 10.990 8.232 91 HB3 ARG 11 HB3 ARG 11 -4.568 11.585 9.823 92 HG2 ARG 11 HG2 ARG 11 -6.578 10.147 9.694 93 HG3 ARG 11 HG3 ARG 11 -6.040 9.525 8.121 94 HD2 ARG 11 HD2 ARG 11 -3.963 8.675 9.169 95 HD3 ARG 11 HD3 ARG 11 -4.498 9.280 10.743 96 HE ARG 11 HE ARG 11 -5.574 6.954 9.253 97 HH11 ARG 11 HH11 ARG 11 -5.821 9.076 12.078 98 HH12 ARG 11 HH12 ARG 11 -6.808 7.947 12.974 99 HH21 ARG 11 HH21 ARG 11 -6.867 5.516 10.447 100 HH22 ARG 11 HH22 ARG 11 -7.398 5.945 12.055 101 H LEU 12 H LEU 12 -4.837 13.502 6.114 102 HA LEU 12 HA LEU 12 -3.238 15.478 7.506 103 HB2 LEU 12 HB2 LEU 12 -2.599 14.590 5.303 104 HB3 LEU 12 HB3 LEU 12 -4.134 15.145 4.620 105 HG LEU 12 HG LEU 12 -3.469 17.516 5.146 106 HD11 LEU 12 HD11 LEU 12 -1.800 17.034 6.916 107 HD12 LEU 12 HD12 LEU 12 -0.779 16.192 5.731 108 HD13 LEU 12 HD13 LEU 12 -1.065 17.942 5.577 109 HD21 LEU 12 HD21 LEU 12 -1.897 17.674 3.273 110 HD22 LEU 12 HD22 LEU 12 -1.624 15.918 3.347 111 HD23 LEU 12 HD23 LEU 12 -3.237 16.560 2.924 112 H GLN 13 H GLN 13 -6.515 15.283 6.224 113 HA GLN 13 HA GLN 13 -6.966 18.086 5.931 114 HB2 GLN 13 HB2 GLN 13 -8.918 15.796 6.374 115 HB3 GLN 13 HB3 GLN 13 -9.356 17.427 5.832 116 HG2 GLN 13 HG2 GLN 13 -7.936 17.157 3.824 117 HG3 GLN 13 HG3 GLN 13 -7.486 15.534 4.342 118 HE21 GLN 13 HE21 GLN 13 -8.470 15.417 1.945 119 HE22 GLN 13 HE22 GLN 13 -10.155 14.937 1.908 120 H ASP 14 H ASP 14 -8.476 19.408 7.205 121 HA ASP 14 HA ASP 14 -7.812 19.367 10.018 122 HB2 ASP 14 HB2 ASP 14 -8.159 21.405 8.564 123 HB3 ASP 14 HB3 ASP 14 -9.876 21.001 8.468 124 HN1 NH2 15 HN1 NH2 15 -10.148 17.682 8.148 125 HN2 NH2 15 HN2 NH2 15 -11.284 17.314 9.429 Start of MODEL 15 1 H1 TRP 1 H1 TRP 1 3.980 1.296 -1.474 2 H2 TRP 1 H2 TRP 1 2.912 0.059 -1.706 3 H3 TRP 1 H3 TRP 1 4.205 -0.146 -0.711 4 HA TRP 1 HA TRP 1 2.221 0.130 0.575 5 HB2 TRP 1 HB2 TRP 1 3.003 1.815 2.055 6 HB3 TRP 1 HB3 TRP 1 4.413 0.991 1.414 7 HD1 TRP 1 HD1 TRP 1 6.081 2.421 -0.081 8 HE1 TRP 1 HE1 TRP 1 6.377 4.918 -0.511 9 HE3 TRP 1 HE3 TRP 1 1.637 4.092 1.811 10 HZ2 TRP 1 HZ2 TRP 1 4.864 7.346 -0.116 11 HZ3 TRP 1 HZ3 TRP 1 1.089 6.506 1.759 12 HH2 TRP 1 HH2 TRP 1 2.685 8.140 0.805 13 H TYR 2 H TYR 2 2.342 2.060 -2.248 14 HA TYR 2 HA TYR 2 0.930 4.306 -1.401 15 HB2 TYR 2 HB2 TYR 2 1.399 3.138 -4.107 16 HB3 TYR 2 HB3 TYR 2 0.361 4.541 -3.887 17 HD1 TYR 2 HD1 TYR 2 3.744 3.465 -4.277 18 HD2 TYR 2 HD2 TYR 2 1.283 6.558 -2.572 19 HE1 TYR 2 HE1 TYR 2 5.695 4.996 -4.241 20 HE2 TYR 2 HE2 TYR 2 3.228 8.092 -2.535 21 HH TYR 2 HH TYR 2 6.458 7.096 -3.720 22 H HIS 3 H HIS 3 -0.495 1.248 -1.562 23 HA HIS 3 HA HIS 3 -3.145 2.131 -2.298 24 HB2 HIS 3 HB2 HIS 3 -3.826 -0.033 -1.271 25 HB3 HIS 3 HB3 HIS 3 -2.561 -0.189 -2.496 26 HD2 HIS 3 HD2 HIS 3 -3.350 -1.269 0.965 27 HE1 HIS 3 HE1 HIS 3 0.864 -1.766 0.639 28 HE2 HIS 3 HE2 HIS 3 -1.200 -2.317 2.032 29 H ARG 4 H ARG 4 -1.181 2.431 0.565 30 HA ARG 4 HA ARG 4 -3.505 2.998 2.277 31 HB2 ARG 4 HB2 ARG 4 -0.533 3.073 2.896 32 HB3 ARG 4 HB3 ARG 4 -1.854 3.227 4.066 33 HG2 ARG 4 HG2 ARG 4 -2.666 0.942 3.340 34 HG3 ARG 4 HG3 ARG 4 -1.172 0.783 2.389 35 HD2 ARG 4 HD2 ARG 4 -1.358 1.230 5.395 36 HD3 ARG 4 HD3 ARG 4 -0.982 -0.303 4.600 37 HE ARG 4 HE ARG 4 1.120 0.615 3.826 38 HH11 ARG 4 HH11 ARG 4 -0.573 2.626 6.199 39 HH12 ARG 4 HH12 ARG 4 0.885 3.470 6.680 40 HH21 ARG 4 HH21 ARG 4 2.987 1.727 4.487 41 HH22 ARG 4 HH22 ARG 4 2.873 2.965 5.711 42 H LEU 5 H LEU 5 -1.952 4.733 -0.056 43 HA LEU 5 HA LEU 5 -1.172 7.144 1.219 44 HB2 LEU 5 HB2 LEU 5 -0.638 6.519 -1.124 45 HB3 LEU 5 HB3 LEU 5 -2.355 6.655 -1.543 46 HG LEU 5 HG LEU 5 -2.242 9.097 -0.810 47 HD11 LEU 5 HD11 LEU 5 0.736 8.434 -0.851 48 HD12 LEU 5 HD12 LEU 5 0.059 10.082 -0.844 49 HD13 LEU 5 HD13 LEU 5 -0.200 9.013 0.549 50 HD21 LEU 5 HD21 LEU 5 -2.215 8.389 -3.164 51 HD22 LEU 5 HD22 LEU 5 -1.170 9.806 -2.903 52 HD23 LEU 5 HD23 LEU 5 -0.445 8.196 -3.093 53 H SER 6 H SER 6 -4.365 5.946 0.203 54 HA SER 6 HA SER 6 -5.761 8.418 0.438 55 HB2 SER 6 HB2 SER 6 -6.654 6.466 -0.739 56 HB3 SER 6 HB3 SER 6 -6.699 5.547 0.786 57 HG SER 6 HG SER 6 -8.725 6.473 0.233 58 H HIS 7 H HIS 7 -4.610 6.116 2.874 59 HA HIS 7 HA HIS 7 -6.387 7.099 4.952 60 HB2 HIS 7 HB2 HIS 7 -3.827 5.466 5.123 61 HB3 HIS 7 HB3 HIS 7 -4.973 5.730 6.435 62 HD2 HIS 7 HD2 HIS 7 -6.676 3.832 6.749 63 HE1 HIS 7 HE1 HIS 7 -6.753 2.237 2.805 64 HE2 HIS 7 HE2 HIS 7 -7.656 1.979 5.175 65 H LEU 8 H LEU 8 -3.036 7.775 3.857 66 HA LEU 8 HA LEU 8 -2.358 9.435 6.118 67 HB2 LEU 8 HB2 LEU 8 -1.251 9.044 3.313 68 HB3 LEU 8 HB3 LEU 8 -0.668 10.344 4.360 69 HG LEU 8 HG LEU 8 -0.132 8.638 6.131 70 HD11 LEU 8 HD11 LEU 8 -0.640 6.688 3.845 71 HD12 LEU 8 HD12 LEU 8 0.166 6.297 5.382 72 HD13 LEU 8 HD13 LEU 8 -1.542 6.762 5.382 73 HD21 LEU 8 HD21 LEU 8 1.553 9.608 4.613 74 HD22 LEU 8 HD22 LEU 8 1.925 7.903 4.959 75 HD23 LEU 8 HD23 LEU 8 1.193 8.362 3.400 76 H HIS 9 H HIS 9 -3.563 10.125 2.783 77 HA HIS 9 HA HIS 9 -3.616 12.960 3.262 78 HB2 HIS 9 HB2 HIS 9 -4.727 11.156 1.099 79 HB3 HIS 9 HB3 HIS 9 -5.028 12.899 1.115 80 HD2 HIS 9 HD2 HIS 9 -3.463 14.048 -0.541 81 HE1 HIS 9 HE1 HIS 9 0.138 11.928 0.234 82 HE2 HIS 9 HE2 HIS 9 -0.917 13.813 -1.116 83 H SER 10 H SER 10 -5.761 10.414 4.227 84 HA SER 10 HA SER 10 -8.094 12.170 4.453 85 HB2 SER 10 HB2 SER 10 -8.420 9.799 4.078 86 HB3 SER 10 HB3 SER 10 -7.479 9.396 5.534 87 HG SER 10 HG SER 10 -9.753 9.389 5.886 88 H ARG 11 H ARG 11 -5.444 10.963 6.537 89 HA ARG 11 HA ARG 11 -6.517 12.263 8.921 90 HB2 ARG 11 HB2 ARG 11 -3.865 10.920 8.281 91 HB3 ARG 11 HB3 ARG 11 -4.298 11.547 9.882 92 HG2 ARG 11 HG2 ARG 11 -5.836 9.380 8.377 93 HG3 ARG 11 HG3 ARG 11 -4.681 9.101 9.689 94 HD2 ARG 11 HD2 ARG 11 -6.086 10.479 11.207 95 HD3 ARG 11 HD3 ARG 11 -7.276 10.677 9.905 96 HE ARG 11 HE ARG 11 -6.499 8.016 11.041 97 HH11 ARG 11 HH11 ARG 11 -8.995 10.276 9.937 98 HH12 ARG 11 HH12 ARG 11 -10.291 9.126 10.182 99 HH21 ARG 11 HH21 ARG 11 -8.208 6.559 11.346 100 HH22 ARG 11 HH22 ARG 11 -9.848 7.046 10.989 101 H LEU 12 H LEU 12 -4.784 13.325 6.172 102 HA LEU 12 HA LEU 12 -3.222 15.402 7.415 103 HB2 LEU 12 HB2 LEU 12 -2.731 14.521 5.173 104 HB3 LEU 12 HB3 LEU 12 -4.347 14.994 4.618 105 HG LEU 12 HG LEU 12 -3.740 17.405 5.045 106 HD11 LEU 12 HD11 LEU 12 -0.955 16.199 5.376 107 HD12 LEU 12 HD12 LEU 12 -1.324 17.932 5.238 108 HD13 LEU 12 HD13 LEU 12 -1.885 17.021 6.654 109 HD21 LEU 12 HD21 LEU 12 -1.997 15.841 3.113 110 HD22 LEU 12 HD22 LEU 12 -3.667 16.391 2.829 111 HD23 LEU 12 HD23 LEU 12 -2.357 17.583 3.027 112 H GLN 13 H GLN 13 -6.615 15.056 6.541 113 HA GLN 13 HA GLN 13 -7.172 17.821 6.136 114 HB2 GLN 13 HB2 GLN 13 -9.016 15.526 6.912 115 HB3 GLN 13 HB3 GLN 13 -9.536 17.113 6.306 116 HG2 GLN 13 HG2 GLN 13 -8.291 16.704 4.192 117 HG3 GLN 13 HG3 GLN 13 -7.799 15.111 4.791 118 HE21 GLN 13 HE21 GLN 13 -8.973 14.798 2.521 119 HE22 GLN 13 HE22 GLN 13 -10.661 14.358 2.647 120 H ASP 14 H ASP 14 -8.599 19.165 7.499 121 HA ASP 14 HA ASP 14 -8.581 18.524 10.356 122 HB2 ASP 14 HB2 ASP 14 -7.685 20.816 10.913 123 HB3 ASP 14 HB3 ASP 14 -6.539 19.629 10.302 124 HN1 NH2 15 HN1 NH2 15 -10.501 19.236 7.926 125 HN2 NH2 15 HN2 NH2 15 -11.667 20.269 8.729 Start of MODEL 16 1 H1 TRP 1 H1 TRP 1 3.912 1.091 -1.333 2 H2 TRP 1 H2 TRP 1 2.803 -0.105 -1.578 3 H3 TRP 1 H3 TRP 1 4.059 -0.344 -0.546 4 HA TRP 1 HA TRP 1 2.064 0.023 0.695 5 HB2 TRP 1 HB2 TRP 1 2.882 1.712 2.160 6 HB3 TRP 1 HB3 TRP 1 4.278 0.830 1.552 7 HD1 TRP 1 HD1 TRP 1 5.997 2.176 0.035 8 HE1 TRP 1 HE1 TRP 1 6.380 4.653 -0.430 9 HE3 TRP 1 HE3 TRP 1 1.590 4.020 1.850 10 HZ2 TRP 1 HZ2 TRP 1 4.952 7.146 -0.058 11 HZ3 TRP 1 HZ3 TRP 1 1.114 6.446 1.754 12 HH2 TRP 1 HH2 TRP 1 2.776 8.015 0.804 13 H TYR 2 H TYR 2 2.307 1.910 -2.159 14 HA TYR 2 HA TYR 2 0.953 4.212 -1.355 15 HB2 TYR 2 HB2 TYR 2 1.466 3.018 -4.036 16 HB3 TYR 2 HB3 TYR 2 0.444 4.445 -3.856 17 HD1 TYR 2 HD1 TYR 2 3.830 3.295 -4.085 18 HD2 TYR 2 HD2 TYR 2 1.354 6.472 -2.570 19 HE1 TYR 2 HE1 TYR 2 5.818 4.779 -3.959 20 HE2 TYR 2 HE2 TYR 2 3.330 7.967 -2.461 21 HH TYR 2 HH TYR 2 5.578 8.161 -2.798 22 H HIS 3 H HIS 3 -0.559 1.198 -1.538 23 HA HIS 3 HA HIS 3 -3.172 2.173 -2.324 24 HB2 HIS 3 HB2 HIS 3 -3.932 0.021 -1.337 25 HB3 HIS 3 HB3 HIS 3 -2.643 -0.170 -2.534 26 HD2 HIS 3 HD2 HIS 3 -3.585 -1.297 0.856 27 HE1 HIS 3 HE1 HIS 3 0.632 -1.859 0.710 28 HE2 HIS 3 HE2 HIS 3 -1.509 -2.412 1.993 29 H ARG 4 H ARG 4 -1.238 2.402 0.548 30 HA ARG 4 HA ARG 4 -3.546 3.002 2.273 31 HB2 ARG 4 HB2 ARG 4 -0.560 2.934 2.850 32 HB3 ARG 4 HB3 ARG 4 -1.842 3.224 4.042 33 HG2 ARG 4 HG2 ARG 4 -2.822 1.003 3.520 34 HG3 ARG 4 HG3 ARG 4 -1.486 0.697 2.374 35 HD2 ARG 4 HD2 ARG 4 0.143 0.969 4.207 36 HD3 ARG 4 HD3 ARG 4 -1.175 1.265 5.350 37 HE ARG 4 HE ARG 4 -2.001 -1.057 4.744 38 HH11 ARG 4 HH11 ARG 4 1.431 -0.222 4.512 39 HH12 ARG 4 HH12 ARG 4 1.963 -1.878 4.691 40 HH21 ARG 4 HH21 ARG 4 -1.273 -3.200 5.001 41 HH22 ARG 4 HH22 ARG 4 0.442 -3.547 4.985 42 H LEU 5 H LEU 5 -1.917 4.719 -0.056 43 HA LEU 5 HA LEU 5 -1.114 7.104 1.235 44 HB2 LEU 5 HB2 LEU 5 -0.569 6.496 -1.091 45 HB3 LEU 5 HB3 LEU 5 -2.281 6.652 -1.529 46 HG LEU 5 HG LEU 5 -2.146 9.084 -0.778 47 HD11 LEU 5 HD11 LEU 5 0.827 8.406 -0.836 48 HD12 LEU 5 HD12 LEU 5 0.154 10.055 -0.805 49 HD13 LEU 5 HD13 LEU 5 -0.104 8.965 0.576 50 HD21 LEU 5 HD21 LEU 5 -1.086 9.800 -2.858 51 HD22 LEU 5 HD22 LEU 5 -0.360 8.186 -3.072 52 HD23 LEU 5 HD23 LEU 5 -2.126 8.379 -3.131 53 H SER 6 H SER 6 -4.332 5.981 0.201 54 HA SER 6 HA SER 6 -5.673 8.483 0.436 55 HB2 SER 6 HB2 SER 6 -6.608 6.577 -0.774 56 HB3 SER 6 HB3 SER 6 -6.676 5.625 0.720 57 HG SER 6 HG SER 6 -8.090 8.024 0.167 58 H HIS 7 H HIS 7 -4.600 6.130 2.868 59 HA HIS 7 HA HIS 7 -6.387 7.107 4.937 60 HB2 HIS 7 HB2 HIS 7 -3.861 5.421 5.088 61 HB3 HIS 7 HB3 HIS 7 -5.009 5.696 6.401 62 HD2 HIS 7 HD2 HIS 7 -6.763 3.838 6.676 63 HE1 HIS 7 HE1 HIS 7 -6.867 2.302 2.714 64 HE2 HIS 7 HE2 HIS 7 -7.774 2.024 5.074 65 H LEU 8 H LEU 8 -3.037 7.778 3.858 66 HA LEU 8 HA LEU 8 -2.350 9.420 6.139 67 HB2 LEU 8 HB2 LEU 8 -1.259 9.056 3.324 68 HB3 LEU 8 HB3 LEU 8 -0.655 10.328 4.392 69 HG LEU 8 HG LEU 8 -0.092 8.610 6.116 70 HD11 LEU 8 HD11 LEU 8 -0.677 6.689 3.823 71 HD12 LEU 8 HD12 LEU 8 0.156 6.264 5.338 72 HD13 LEU 8 HD13 LEU 8 -1.545 6.756 5.380 73 HD21 LEU 8 HD21 LEU 8 1.544 9.587 4.567 74 HD22 LEU 8 HD22 LEU 8 1.932 7.881 4.898 75 HD23 LEU 8 HD23 LEU 8 1.167 8.340 3.358 76 H HIS 9 H HIS 9 -3.553 10.106 2.805 77 HA HIS 9 HA HIS 9 -3.632 12.939 3.274 78 HB2 HIS 9 HB2 HIS 9 -4.711 11.124 1.104 79 HB3 HIS 9 HB3 HIS 9 -5.014 12.867 1.116 80 HD2 HIS 9 HD2 HIS 9 -3.420 14.004 -0.537 81 HE1 HIS 9 HE1 HIS 9 0.172 11.894 0.314 82 HE2 HIS 9 HE2 HIS 9 -0.862 13.772 -1.062 83 H SER 10 H SER 10 -5.754 10.388 4.245 84 HA SER 10 HA SER 10 -8.093 12.143 4.476 85 HB2 SER 10 HB2 SER 10 -8.396 9.747 4.095 86 HB3 SER 10 HB3 SER 10 -7.486 9.367 5.574 87 HG SER 10 HG SER 10 -9.098 10.359 6.773 88 H ARG 11 H ARG 11 -5.373 11.037 6.498 89 HA ARG 11 HA ARG 11 -6.464 12.243 8.925 90 HB2 ARG 11 HB2 ARG 11 -3.779 11.016 8.197 91 HB3 ARG 11 HB3 ARG 11 -4.165 11.666 9.804 92 HG2 ARG 11 HG2 ARG 11 -6.024 10.093 10.048 93 HG3 ARG 11 HG3 ARG 11 -5.757 9.467 8.417 94 HD2 ARG 11 HD2 ARG 11 -4.752 7.958 10.051 95 HD3 ARG 11 HD3 ARG 11 -3.487 8.713 9.076 96 HE ARG 11 HE ARG 11 -2.730 9.891 10.953 97 HH11 ARG 11 HH11 ARG 11 -5.751 8.202 11.716 98 HH12 ARG 11 HH12 ARG 11 -5.579 8.460 13.438 99 HH21 ARG 11 HH21 ARG 11 -2.545 10.191 13.197 100 HH22 ARG 11 HH22 ARG 11 -3.778 9.576 14.269 101 H LEU 12 H LEU 12 -4.665 13.335 6.180 102 HA LEU 12 HA LEU 12 -3.218 15.490 7.383 103 HB2 LEU 12 HB2 LEU 12 -2.719 14.590 5.148 104 HB3 LEU 12 HB3 LEU 12 -4.346 15.017 4.601 105 HG LEU 12 HG LEU 12 -3.810 17.443 4.985 106 HD11 LEU 12 HD11 LEU 12 -0.992 16.330 5.354 107 HD12 LEU 12 HD12 LEU 12 -1.416 18.054 5.176 108 HD13 LEU 12 HD13 LEU 12 -1.951 17.151 6.605 109 HD21 LEU 12 HD21 LEU 12 -2.434 17.626 2.963 110 HD22 LEU 12 HD22 LEU 12 -2.025 15.893 3.078 111 HD23 LEU 12 HD23 LEU 12 -3.708 16.404 2.782 112 H GLN 13 H GLN 13 -6.601 15.021 6.611 113 HA GLN 13 HA GLN 13 -7.241 17.758 6.131 114 HB2 GLN 13 HB2 GLN 13 -9.052 15.483 7.049 115 HB3 GLN 13 HB3 GLN 13 -9.566 16.988 6.263 116 HG2 GLN 13 HG2 GLN 13 -7.865 14.776 5.040 117 HG3 GLN 13 HG3 GLN 13 -9.534 15.155 4.628 118 HE21 GLN 13 HE21 GLN 13 -7.155 15.101 2.874 119 HE22 GLN 13 HE22 GLN 13 -7.066 16.701 2.157 120 H ASP 14 H ASP 14 -6.329 16.225 9.003 121 HA ASP 14 HA ASP 14 -8.107 17.602 10.848 122 HB2 ASP 14 HB2 ASP 14 -6.878 15.405 11.214 123 HB3 ASP 14 HB3 ASP 14 -5.373 16.323 11.312 124 HN1 NH2 15 HN1 NH2 15 -5.452 18.571 8.873 125 HN2 NH2 15 HN2 NH2 15 -5.002 20.010 9.759 Start of MODEL 17 1 H1 TRP 1 H1 TRP 1 3.876 1.136 -1.425 2 H2 TRP 1 H2 TRP 1 2.763 -0.057 -1.670 3 H3 TRP 1 H3 TRP 1 4.024 -0.310 -0.652 4 HA TRP 1 HA TRP 1 2.045 0.060 0.615 5 HB2 TRP 1 HB2 TRP 1 2.869 1.749 2.070 6 HB3 TRP 1 HB3 TRP 1 4.251 0.850 1.469 7 HD1 TRP 1 HD1 TRP 1 5.993 2.166 -0.048 8 HE1 TRP 1 HE1 TRP 1 6.411 4.628 -0.536 9 HE3 TRP 1 HE3 TRP 1 1.612 4.079 1.750 10 HZ2 TRP 1 HZ2 TRP 1 5.004 7.144 -0.202 11 HZ3 TRP 1 HZ3 TRP 1 1.168 6.512 1.631 12 HH2 TRP 1 HH2 TRP 1 2.854 8.052 0.661 13 H TYR 2 H TYR 2 2.258 1.951 -2.239 14 HA TYR 2 HA TYR 2 0.903 4.251 -1.444 15 HB2 TYR 2 HB2 TYR 2 1.333 3.014 -4.125 16 HB3 TYR 2 HB3 TYR 2 0.341 4.451 -3.929 17 HD1 TYR 2 HD1 TYR 2 3.691 3.276 -4.306 18 HD2 TYR 2 HD2 TYR 2 1.325 6.455 -2.632 19 HE1 TYR 2 HE1 TYR 2 5.692 4.740 -4.270 20 HE2 TYR 2 HE2 TYR 2 3.325 7.928 -2.597 21 HH TYR 2 HH TYR 2 6.517 6.802 -3.778 22 H HIS 3 H HIS 3 -0.595 1.212 -1.593 23 HA HIS 3 HA HIS 3 -3.231 2.164 -2.314 24 HB2 HIS 3 HB2 HIS 3 -3.950 0.003 -1.324 25 HB3 HIS 3 HB3 HIS 3 -2.671 -0.177 -2.529 26 HD2 HIS 3 HD2 HIS 3 -3.562 -1.320 0.861 27 HE1 HIS 3 HE1 HIS 3 0.661 -1.789 0.700 28 HE2 HIS 3 HE2 HIS 3 -1.448 -2.385 1.989 29 H ARG 4 H ARG 4 -1.245 2.395 0.510 30 HA ARG 4 HA ARG 4 -3.511 2.984 2.295 31 HB2 ARG 4 HB2 ARG 4 -0.506 2.974 2.780 32 HB3 ARG 4 HB3 ARG 4 -1.760 3.210 4.016 33 HG2 ARG 4 HG2 ARG 4 -2.681 0.957 3.498 34 HG3 ARG 4 HG3 ARG 4 -1.390 0.722 2.300 35 HD2 ARG 4 HD2 ARG 4 -0.777 -0.373 4.384 36 HD3 ARG 4 HD3 ARG 4 0.309 0.985 4.071 37 HE ARG 4 HE ARG 4 -2.000 1.054 5.994 38 HH11 ARG 4 HH11 ARG 4 1.306 2.005 5.119 39 HH12 ARG 4 HH12 ARG 4 1.543 2.914 6.592 40 HH21 ARG 4 HH21 ARG 4 -1.636 2.237 7.903 41 HH22 ARG 4 HH22 ARG 4 -0.105 3.035 8.156 42 H LEU 5 H LEU 5 -1.940 4.717 -0.067 43 HA LEU 5 HA LEU 5 -1.117 7.096 1.223 44 HB2 LEU 5 HB2 LEU 5 -0.604 6.471 -1.119 45 HB3 LEU 5 HB3 LEU 5 -2.318 6.650 -1.535 46 HG LEU 5 HG LEU 5 -2.130 9.088 -0.763 47 HD11 LEU 5 HD11 LEU 5 0.825 8.354 -0.911 48 HD12 LEU 5 HD12 LEU 5 0.187 10.012 -0.827 49 HD13 LEU 5 HD13 LEU 5 -0.056 8.901 0.539 50 HD21 LEU 5 HD21 LEU 5 -0.438 8.129 -3.101 51 HD22 LEU 5 HD22 LEU 5 -2.193 8.417 -3.118 52 HD23 LEU 5 HD23 LEU 5 -1.079 9.781 -2.876 53 H SER 6 H SER 6 -4.340 5.968 0.213 54 HA SER 6 HA SER 6 -5.677 8.473 0.472 55 HB2 SER 6 HB2 SER 6 -6.609 6.529 -0.741 56 HB3 SER 6 HB3 SER 6 -6.686 5.613 0.777 57 HG SER 6 HG SER 6 -8.087 7.997 0.154 58 H HIS 7 H HIS 7 -4.592 6.108 2.879 59 HA HIS 7 HA HIS 7 -6.365 7.073 4.963 60 HB2 HIS 7 HB2 HIS 7 -3.828 5.405 5.101 61 HB3 HIS 7 HB3 HIS 7 -4.961 5.677 6.425 62 HD2 HIS 7 HD2 HIS 7 -6.703 3.802 6.718 63 HE1 HIS 7 HE1 HIS 7 -6.824 2.271 2.752 64 HE2 HIS 7 HE2 HIS 7 -7.713 1.984 5.124 65 H LEU 8 H LEU 8 -3.024 7.757 3.872 66 HA LEU 8 HA LEU 8 -2.340 9.396 6.163 67 HB2 LEU 8 HB2 LEU 8 -1.211 8.981 3.369 68 HB3 LEU 8 HB3 LEU 8 -0.622 10.275 4.427 69 HG LEU 8 HG LEU 8 -0.122 8.577 6.191 70 HD11 LEU 8 HD11 LEU 8 -0.636 6.617 3.910 71 HD12 LEU 8 HD12 LEU 8 0.141 6.213 5.456 72 HD13 LEU 8 HD13 LEU 8 -1.563 6.702 5.434 73 HD21 LEU 8 HD21 LEU 8 1.570 9.507 4.661 74 HD22 LEU 8 HD22 LEU 8 1.937 7.808 5.034 75 HD23 LEU 8 HD23 LEU 8 1.208 8.235 3.469 76 H HIS 9 H HIS 9 -3.521 10.057 2.815 77 HA HIS 9 HA HIS 9 -3.552 12.900 3.245 78 HB2 HIS 9 HB2 HIS 9 -4.639 11.064 1.100 79 HB3 HIS 9 HB3 HIS 9 -4.956 12.806 1.091 80 HD2 HIS 9 HD2 HIS 9 -3.378 13.929 -0.595 81 HE1 HIS 9 HE1 HIS 9 0.233 11.867 0.276 82 HE2 HIS 9 HE2 HIS 9 -0.821 13.711 -1.125 83 H SER 10 H SER 10 -5.747 10.388 4.204 84 HA SER 10 HA SER 10 -8.057 12.171 4.398 85 HB2 SER 10 HB2 SER 10 -8.410 9.786 4.068 86 HB3 SER 10 HB3 SER 10 -7.462 9.408 5.515 87 HG SER 10 HG SER 10 -9.916 10.835 5.401 88 H ARG 11 H ARG 11 -5.436 10.983 6.516 89 HA ARG 11 HA ARG 11 -6.500 12.260 8.896 90 HB2 ARG 11 HB2 ARG 11 -3.815 11.016 8.203 91 HB3 ARG 11 HB3 ARG 11 -4.216 11.669 9.802 92 HG2 ARG 11 HG2 ARG 11 -6.092 10.103 10.025 93 HG3 ARG 11 HG3 ARG 11 -5.803 9.477 8.395 94 HD2 ARG 11 HD2 ARG 11 -3.542 8.730 9.082 95 HD3 ARG 11 HD3 ARG 11 -3.828 9.347 10.714 96 HE ARG 11 HE ARG 11 -5.030 6.950 9.462 97 HH11 ARG 11 HH11 ARG 11 -4.957 9.142 12.234 98 HH12 ARG 11 HH12 ARG 11 -5.761 8.006 13.298 99 HH21 ARG 11 HH21 ARG 11 -6.049 5.485 10.880 100 HH22 ARG 11 HH22 ARG 11 -6.376 5.949 12.534 101 H LEU 12 H LEU 12 -4.723 13.358 6.153 102 HA LEU 12 HA LEU 12 -3.249 15.495 7.335 103 HB2 LEU 12 HB2 LEU 12 -2.808 14.636 5.092 104 HB3 LEU 12 HB3 LEU 12 -4.450 15.073 4.578 105 HG LEU 12 HG LEU 12 -3.890 17.495 4.993 106 HD11 LEU 12 HD11 LEU 12 -2.003 17.173 6.563 107 HD12 LEU 12 HD12 LEU 12 -1.071 16.359 5.278 108 HD13 LEU 12 HD13 LEU 12 -1.487 18.083 5.132 109 HD21 LEU 12 HD21 LEU 12 -3.848 16.518 2.772 110 HD22 LEU 12 HD22 LEU 12 -2.556 17.719 2.951 111 HD23 LEU 12 HD23 LEU 12 -2.164 15.981 3.011 112 H GLN 13 H GLN 13 -6.665 15.068 6.593 113 HA GLN 13 HA GLN 13 -7.308 17.817 6.224 114 HB2 GLN 13 HB2 GLN 13 -9.033 15.451 7.060 115 HB3 GLN 13 HB3 GLN 13 -9.652 17.020 6.517 116 HG2 GLN 13 HG2 GLN 13 -8.608 16.724 4.328 117 HG3 GLN 13 HG3 GLN 13 -7.854 15.204 4.847 118 HE21 GLN 13 HE21 GLN 13 -11.178 16.106 5.786 119 HE22 GLN 13 HE22 GLN 13 -11.967 14.886 4.812 120 H ASP 14 H ASP 14 -6.351 16.183 9.051 121 HA ASP 14 HA ASP 14 -8.069 17.514 10.965 122 HB2 ASP 14 HB2 ASP 14 -6.795 15.336 11.261 123 HB3 ASP 14 HB3 ASP 14 -5.301 16.281 11.332 124 HN1 NH2 15 HN1 NH2 15 -5.463 18.552 8.951 125 HN2 NH2 15 HN2 NH2 15 -4.990 19.973 9.863 Start of MODEL 18 1 H1 TRP 1 H1 TRP 1 3.133 1.992 -2.894 2 H2 TRP 1 H2 TRP 1 4.427 2.152 -1.898 3 H3 TRP 1 H3 TRP 1 3.596 3.486 -2.366 4 HA TRP 1 HA TRP 1 2.555 1.302 -0.699 5 HB2 TRP 1 HB2 TRP 1 2.931 2.587 1.161 6 HB3 TRP 1 HB3 TRP 1 4.301 3.116 0.185 7 HD1 TRP 1 HD1 TRP 1 1.262 4.323 1.933 8 HE1 TRP 1 HE1 TRP 1 0.879 6.826 1.590 9 HE3 TRP 1 HE3 TRP 1 4.653 5.111 -1.769 10 HZ2 TRP 1 HZ2 TRP 1 1.753 8.872 -0.295 11 HZ3 TRP 1 HZ3 TRP 1 4.868 7.358 -2.821 12 HH2 TRP 1 HH2 TRP 1 3.388 9.228 -2.086 13 H TYR 2 H TYR 2 1.596 2.980 -3.256 14 HA TYR 2 HA TYR 2 -0.152 4.926 -2.332 15 HB2 TYR 2 HB2 TYR 2 0.018 3.568 -4.994 16 HB3 TYR 2 HB3 TYR 2 -1.173 4.814 -4.645 17 HD1 TYR 2 HD1 TYR 2 1.837 4.452 -6.205 18 HD2 TYR 2 HD2 TYR 2 -0.004 6.857 -3.157 19 HE1 TYR 2 HE1 TYR 2 3.484 6.255 -6.636 20 HE2 TYR 2 HE2 TYR 2 1.655 8.650 -3.544 21 HH TYR 2 HH TYR 2 4.210 8.353 -6.052 22 H HIS 3 H HIS 3 -0.861 1.617 -2.051 23 HA HIS 3 HA HIS 3 -3.753 1.938 -2.185 24 HB2 HIS 3 HB2 HIS 3 -3.755 -0.279 -1.105 25 HB3 HIS 3 HB3 HIS 3 -2.722 -0.236 -2.540 26 HD2 HIS 3 HD2 HIS 3 -2.697 -1.502 0.889 27 HE1 HIS 3 HE1 HIS 3 1.427 -0.843 0.058 28 HE2 HIS 3 HE2 HIS 3 -0.233 -1.962 1.645 29 H ARG 4 H ARG 4 -1.315 2.855 0.044 30 HA ARG 4 HA ARG 4 -3.339 3.212 2.186 31 HB2 ARG 4 HB2 ARG 4 -0.317 2.960 2.413 32 HB3 ARG 4 HB3 ARG 4 -1.431 3.327 3.751 33 HG2 ARG 4 HG2 ARG 4 -2.611 1.166 3.321 34 HG3 ARG 4 HG3 ARG 4 -1.433 0.809 2.039 35 HD2 ARG 4 HD2 ARG 4 -0.766 -0.333 4.085 36 HD3 ARG 4 HD3 ARG 4 0.408 0.932 3.699 37 HE ARG 4 HE ARG 4 -0.240 2.131 5.601 38 HH11 ARG 4 HH11 ARG 4 -2.456 -0.591 5.083 39 HH12 ARG 4 HH12 ARG 4 -3.210 -0.410 6.648 40 HH21 ARG 4 HH21 ARG 4 -1.245 2.331 7.617 41 HH22 ARG 4 HH22 ARG 4 -2.535 1.236 8.074 42 H LEU 5 H LEU 5 -1.881 4.954 -0.251 43 HA LEU 5 HA LEU 5 -1.023 7.329 1.069 44 HB2 LEU 5 HB2 LEU 5 -0.467 7.130 -1.155 45 HB3 LEU 5 HB3 LEU 5 -2.099 6.670 -1.670 46 HG LEU 5 HG LEU 5 -1.767 9.404 -0.469 47 HD11 LEU 5 HD11 LEU 5 -0.941 8.768 -3.322 48 HD12 LEU 5 HD12 LEU 5 -1.038 10.369 -2.563 49 HD13 LEU 5 HD13 LEU 5 0.175 9.202 -2.001 50 HD21 LEU 5 HD21 LEU 5 -3.987 8.562 -1.287 51 HD22 LEU 5 HD22 LEU 5 -3.414 9.923 -2.276 52 HD23 LEU 5 HD23 LEU 5 -3.261 8.252 -2.877 53 H SER 6 H SER 6 -4.259 6.046 0.328 54 HA SER 6 HA SER 6 -5.674 8.495 0.847 55 HB2 SER 6 HB2 SER 6 -6.610 6.655 -0.478 56 HB3 SER 6 HB3 SER 6 -6.563 5.583 0.939 57 HG SER 6 HG SER 6 -8.618 6.545 0.621 58 H HIS 7 H HIS 7 -4.425 5.893 2.921 59 HA HIS 7 HA HIS 7 -6.084 6.522 5.185 60 HB2 HIS 7 HB2 HIS 7 -3.417 5.079 5.001 61 HB3 HIS 7 HB3 HIS 7 -4.488 5.097 6.409 62 HD2 HIS 7 HD2 HIS 7 -5.900 2.963 6.591 63 HE1 HIS 7 HE1 HIS 7 -6.326 1.986 2.470 64 HE2 HIS 7 HE2 HIS 7 -6.898 1.272 4.856 65 H LEU 8 H LEU 8 -3.064 7.821 3.900 66 HA LEU 8 HA LEU 8 -2.481 9.306 6.389 67 HB2 LEU 8 HB2 LEU 8 -1.150 8.963 3.684 68 HB3 LEU 8 HB3 LEU 8 -0.704 10.291 4.752 69 HG LEU 8 HG LEU 8 -0.172 8.693 6.567 70 HD11 LEU 8 HD11 LEU 8 -0.608 6.589 4.401 71 HD12 LEU 8 HD12 LEU 8 0.175 6.303 5.970 72 HD13 LEU 8 HD13 LEU 8 -1.539 6.751 5.916 73 HD21 LEU 8 HD21 LEU 8 1.543 9.571 5.023 74 HD22 LEU 8 HD22 LEU 8 1.921 7.906 5.515 75 HD23 LEU 8 HD23 LEU 8 1.234 8.227 3.902 76 H HIS 9 H HIS 9 -3.542 9.975 2.991 77 HA HIS 9 HA HIS 9 -3.549 12.813 3.406 78 HB2 HIS 9 HB2 HIS 9 -4.581 10.962 1.253 79 HB3 HIS 9 HB3 HIS 9 -4.990 12.681 1.249 80 HD2 HIS 9 HD2 HIS 9 -3.462 13.994 -0.317 81 HE1 HIS 9 HE1 HIS 9 0.215 11.965 0.326 82 HE2 HIS 9 HE2 HIS 9 -0.922 13.872 -0.919 83 H SER 10 H SER 10 -5.951 10.325 4.111 84 HA SER 10 HA SER 10 -8.134 12.250 4.270 85 HB2 SER 10 HB2 SER 10 -9.385 10.368 5.245 86 HB3 SER 10 HB3 SER 10 -8.586 9.900 3.735 87 HG SER 10 HG SER 10 -7.152 8.742 4.819 88 H ARG 11 H ARG 11 -5.481 11.314 6.301 89 HA ARG 11 HA ARG 11 -6.811 12.357 8.734 90 HB2 ARG 11 HB2 ARG 11 -4.152 10.937 8.296 91 HB3 ARG 11 HB3 ARG 11 -4.738 11.523 9.865 92 HG2 ARG 11 HG2 ARG 11 -6.742 10.089 9.676 93 HG3 ARG 11 HG3 ARG 11 -6.172 9.488 8.105 94 HD2 ARG 11 HD2 ARG 11 -4.102 8.646 9.197 95 HD3 ARG 11 HD3 ARG 11 -4.716 9.198 10.767 96 HE ARG 11 HE ARG 11 -5.765 6.956 9.111 97 HH11 ARG 11 HH11 ARG 11 -5.875 8.784 12.140 98 HH12 ARG 11 HH12 ARG 11 -6.815 7.559 12.970 99 HH21 ARG 11 HH21 ARG 11 -6.972 5.395 10.219 100 HH22 ARG 11 HH22 ARG 11 -7.434 5.655 11.889 101 H LEU 12 H LEU 12 -4.850 13.420 6.164 102 HA LEU 12 HA LEU 12 -3.281 15.402 7.580 103 HB2 LEU 12 HB2 LEU 12 -2.601 14.473 5.409 104 HB3 LEU 12 HB3 LEU 12 -4.121 15.011 4.680 105 HG LEU 12 HG LEU 12 -3.452 17.396 5.146 106 HD11 LEU 12 HD11 LEU 12 -0.780 16.078 5.812 107 HD12 LEU 12 HD12 LEU 12 -1.061 17.826 5.595 108 HD13 LEU 12 HD13 LEU 12 -1.812 16.963 6.954 109 HD21 LEU 12 HD21 LEU 12 -3.178 16.353 2.956 110 HD22 LEU 12 HD22 LEU 12 -1.853 17.482 3.287 111 HD23 LEU 12 HD23 LEU 12 -1.578 15.725 3.433 112 H GLN 13 H GLN 13 -6.571 15.206 6.413 113 HA GLN 13 HA GLN 13 -6.973 17.960 5.846 114 HB2 GLN 13 HB2 GLN 13 -9.034 15.884 6.694 115 HB3 GLN 13 HB3 GLN 13 -9.345 17.373 5.792 116 HG2 GLN 13 HG2 GLN 13 -7.733 14.963 4.855 117 HG3 GLN 13 HG3 GLN 13 -9.322 15.458 4.268 118 HE21 GLN 13 HE21 GLN 13 -6.713 15.084 2.840 119 HE22 GLN 13 HE22 GLN 13 -6.427 16.603 2.018 120 H ASP 14 H ASP 14 -8.498 19.412 7.021 121 HA ASP 14 HA ASP 14 -7.678 19.674 9.758 122 HB2 ASP 14 HB2 ASP 14 -9.554 21.260 8.008 123 HB3 ASP 14 HB3 ASP 14 -9.268 21.649 9.712 124 HN1 NH2 15 HN1 NH2 15 -9.984 17.611 8.586 125 HN2 NH2 15 HN2 NH2 15 -11.016 17.546 10.002 Start of MODEL 19 1 H1 TRP 1 H1 TRP 1 3.565 -0.239 -1.553 2 H2 TRP 1 H2 TRP 1 3.455 1.276 -2.186 3 H3 TRP 1 H3 TRP 1 2.281 0.157 -2.499 4 HA TRP 1 HA TRP 1 1.641 0.094 -0.195 5 HB2 TRP 1 HB2 TRP 1 2.587 1.593 1.393 6 HB3 TRP 1 HB3 TRP 1 3.911 0.711 0.654 7 HD1 TRP 1 HD1 TRP 1 5.650 2.122 -0.797 8 HE1 TRP 1 HE1 TRP 1 6.144 4.613 -1.020 9 HE3 TRP 1 HE3 TRP 1 1.412 3.971 1.372 10 HZ2 TRP 1 HZ2 TRP 1 4.850 7.120 -0.355 11 HZ3 TRP 1 HZ3 TRP 1 1.058 6.415 1.546 12 HH2 TRP 1 HH2 TRP 1 2.765 7.995 0.695 13 H TYR 2 H TYR 2 1.862 2.243 -2.863 14 HA TYR 2 HA TYR 2 0.631 4.501 -1.793 15 HB2 TYR 2 HB2 TYR 2 0.959 3.539 -4.602 16 HB3 TYR 2 HB3 TYR 2 0.030 4.988 -4.234 17 HD1 TYR 2 HD1 TYR 2 1.132 6.797 -2.753 18 HD2 TYR 2 HD2 TYR 2 3.312 3.716 -4.813 19 HE1 TYR 2 HE1 TYR 2 3.191 8.173 -2.617 20 HE2 TYR 2 HE2 TYR 2 5.381 5.088 -4.676 21 HH TYR 2 HH TYR 2 5.413 8.320 -3.144 22 H HIS 3 H HIS 3 -1.003 1.568 -2.214 23 HA HIS 3 HA HIS 3 -3.614 2.699 -2.754 24 HB2 HIS 3 HB2 HIS 3 -4.406 0.490 -1.974 25 HB3 HIS 3 HB3 HIS 3 -3.156 0.380 -3.227 26 HD2 HIS 3 HD2 HIS 3 -4.043 -1.047 0.054 27 HE1 HIS 3 HE1 HIS 3 0.146 -1.728 -0.271 28 HE2 HIS 3 HE2 HIS 3 -1.966 -2.338 1.019 29 H ARG 4 H ARG 4 -1.550 2.548 0.035 30 HA ARG 4 HA ARG 4 -3.768 3.093 1.900 31 HB2 ARG 4 HB2 ARG 4 -0.772 2.783 2.346 32 HB3 ARG 4 HB3 ARG 4 -1.978 3.066 3.613 33 HG2 ARG 4 HG2 ARG 4 -3.140 0.957 2.979 34 HG3 ARG 4 HG3 ARG 4 -1.919 0.673 1.722 35 HD2 ARG 4 HD2 ARG 4 -1.368 -0.627 3.725 36 HD3 ARG 4 HD3 ARG 4 -0.145 0.617 3.446 37 HE ARG 4 HE ARG 4 -0.794 1.716 5.396 38 HH11 ARG 4 HH11 ARG 4 -3.113 -0.846 4.641 39 HH12 ARG 4 HH12 ARG 4 -3.916 -0.735 6.193 40 HH21 ARG 4 HH21 ARG 4 -1.854 1.832 7.404 41 HH22 ARG 4 HH22 ARG 4 -3.199 0.765 7.748 42 H LEU 5 H LEU 5 -2.206 4.973 -0.310 43 HA LEU 5 HA LEU 5 -1.144 7.130 1.176 44 HB2 LEU 5 HB2 LEU 5 -0.852 6.764 -1.265 45 HB3 LEU 5 HB3 LEU 5 -2.570 7.098 -1.508 46 HG LEU 5 HG LEU 5 -2.159 9.409 -0.481 47 HD11 LEU 5 HD11 LEU 5 0.731 8.518 -0.921 48 HD12 LEU 5 HD12 LEU 5 0.220 10.185 -0.600 49 HD13 LEU 5 HD13 LEU 5 -0.017 8.935 0.642 50 HD21 LEU 5 HD21 LEU 5 -2.408 9.026 -2.894 51 HD22 LEU 5 HD22 LEU 5 -1.203 10.288 -2.565 52 HD23 LEU 5 HD23 LEU 5 -0.669 8.657 -3.025 53 H SER 6 H SER 6 -4.503 6.337 0.289 54 HA SER 6 HA SER 6 -5.640 8.855 1.020 55 HB2 SER 6 HB2 SER 6 -6.796 7.228 -0.400 56 HB3 SER 6 HB3 SER 6 -6.818 6.053 0.931 57 HG SER 6 HG SER 6 -8.100 8.585 0.878 58 H HIS 7 H HIS 7 -4.619 6.032 2.925 59 HA HIS 7 HA HIS 7 -6.161 6.760 5.258 60 HB2 HIS 7 HB2 HIS 7 -3.760 4.925 4.920 61 HB3 HIS 7 HB3 HIS 7 -4.780 5.026 6.360 62 HD2 HIS 7 HD2 HIS 7 -6.618 3.229 6.479 63 HE1 HIS 7 HE1 HIS 7 -7.165 2.452 2.334 64 HE2 HIS 7 HE2 HIS 7 -7.888 1.802 4.693 65 H LEU 8 H LEU 8 -3.046 7.704 3.926 66 HA LEU 8 HA LEU 8 -2.116 8.853 6.479 67 HB2 LEU 8 HB2 LEU 8 -1.030 8.664 3.649 68 HB3 LEU 8 HB3 LEU 8 -0.354 9.800 4.825 69 HG LEU 8 HG LEU 8 0.032 7.879 6.401 70 HD11 LEU 8 HD11 LEU 8 -1.529 6.208 5.434 71 HD12 LEU 8 HD12 LEU 8 -0.596 6.233 3.916 72 HD13 LEU 8 HD13 LEU 8 0.135 5.601 5.410 73 HD21 LEU 8 HD21 LEU 8 1.780 8.883 4.970 74 HD22 LEU 8 HD22 LEU 8 2.049 7.133 5.172 75 HD23 LEU 8 HD23 LEU 8 1.353 7.761 3.663 76 H HIS 9 H HIS 9 -3.368 9.973 3.268 77 HA HIS 9 HA HIS 9 -3.069 12.745 4.017 78 HB2 HIS 9 HB2 HIS 9 -4.358 11.275 1.715 79 HB3 HIS 9 HB3 HIS 9 -4.563 13.018 1.930 80 HD2 HIS 9 HD2 HIS 9 -2.954 14.295 0.405 81 HE1 HIS 9 HE1 HIS 9 0.511 11.858 0.767 82 HE2 HIS 9 HE2 HIS 9 -0.449 13.977 -0.282 83 H SER 10 H SER 10 -5.752 10.405 4.307 84 HA SER 10 HA SER 10 -7.784 12.328 4.866 85 HB2 SER 10 HB2 SER 10 -8.291 10.009 4.318 86 HB3 SER 10 HB3 SER 10 -7.429 9.442 5.762 87 HG SER 10 HG SER 10 -9.760 11.048 5.678 88 H ARG 11 H ARG 11 -5.060 11.215 6.734 89 HA ARG 11 HA ARG 11 -6.155 12.090 9.299 90 HB2 ARG 11 HB2 ARG 11 -3.438 11.053 8.413 91 HB3 ARG 11 HB3 ARG 11 -3.809 11.544 10.085 92 HG2 ARG 11 HG2 ARG 11 -5.610 9.887 10.205 93 HG3 ARG 11 HG3 ARG 11 -5.313 9.408 8.518 94 HD2 ARG 11 HD2 ARG 11 -3.005 8.740 9.120 95 HD3 ARG 11 HD3 ARG 11 -3.304 9.204 10.799 96 HE ARG 11 HE ARG 11 -4.551 6.916 9.336 97 HH11 ARG 11 HH11 ARG 11 -3.909 8.591 12.389 98 HH12 ARG 11 HH12 ARG 11 -4.457 7.246 13.366 99 HH21 ARG 11 HH21 ARG 11 -5.243 5.199 10.635 100 HH22 ARG 11 HH22 ARG 11 -5.212 5.335 12.381 101 H LEU 12 H LEU 12 -5.534 13.900 6.799 102 HA LEU 12 HA LEU 12 -4.511 16.159 8.423 103 HB2 LEU 12 HB2 LEU 12 -2.522 15.224 7.323 104 HB3 LEU 12 HB3 LEU 12 -3.379 15.182 5.774 105 HG LEU 12 HG LEU 12 -3.578 17.698 5.869 106 HD11 LEU 12 HD11 LEU 12 -1.601 17.314 8.165 107 HD12 LEU 12 HD12 LEU 12 -2.000 18.870 7.395 108 HD13 LEU 12 HD13 LEU 12 -3.243 17.989 8.309 109 HD21 LEU 12 HD21 LEU 12 -1.891 16.567 4.521 110 HD22 LEU 12 HD22 LEU 12 -1.225 18.059 5.218 111 HD23 LEU 12 HD23 LEU 12 -0.790 16.481 5.922 112 H GLN 13 H GLN 13 -6.071 14.892 5.511 113 HA GLN 13 HA GLN 13 -6.832 17.322 4.303 114 HB2 GLN 13 HB2 GLN 13 -6.730 15.175 3.158 115 HB3 GLN 13 HB3 GLN 13 -7.980 14.514 4.227 116 HG2 GLN 13 HG2 GLN 13 -8.905 15.058 2.049 117 HG3 GLN 13 HG3 GLN 13 -9.639 16.064 3.303 118 HE21 GLN 13 HE21 GLN 13 -10.177 17.889 2.088 119 HE22 GLN 13 HE22 GLN 13 -9.006 18.858 1.217 120 H ASP 14 H ASP 14 -8.957 18.314 4.183 121 HA ASP 14 HA ASP 14 -10.700 19.313 5.095 122 HB2 ASP 14 HB2 ASP 14 -11.330 16.505 5.938 123 HB3 ASP 14 HB3 ASP 14 -12.424 17.858 6.237 124 HN1 NH2 15 HN1 NH2 15 -8.204 19.019 6.910 125 HN2 NH2 15 HN2 NH2 15 -8.811 19.641 8.425 Start of MODEL 20 1 H1 TRP 1 H1 TRP 1 2.801 -0.025 -1.558 2 H2 TRP 1 H2 TRP 1 4.085 -0.224 -0.548 3 H3 TRP 1 H3 TRP 1 3.901 1.188 -1.364 4 HA TRP 1 HA TRP 1 2.112 0.158 0.728 5 HB2 TRP 1 HB2 TRP 1 2.937 1.871 2.131 6 HB3 TRP 1 HB3 TRP 1 4.339 1.019 1.495 7 HD1 TRP 1 HD1 TRP 1 5.969 2.404 -0.090 8 HE1 TRP 1 HE1 TRP 1 6.255 4.889 -0.599 9 HE3 TRP 1 HE3 TRP 1 1.579 4.132 1.866 10 HZ2 TRP 1 HZ2 TRP 1 4.742 7.340 -0.233 11 HZ3 TRP 1 HZ3 TRP 1 1.018 6.535 1.752 12 HH2 TRP 1 HH2 TRP 1 2.579 8.147 0.698 13 H TYR 2 H TYR 2 2.280 1.952 -2.189 14 HA TYR 2 HA TYR 2 0.881 4.246 -1.445 15 HB2 TYR 2 HB2 TYR 2 1.394 2.987 -4.100 16 HB3 TYR 2 HB3 TYR 2 0.340 4.391 -3.943 17 HD1 TYR 2 HD1 TYR 2 3.735 3.319 -4.229 18 HD2 TYR 2 HD2 TYR 2 1.225 6.452 -2.693 19 HE1 TYR 2 HE1 TYR 2 5.687 4.857 -4.189 20 HE2 TYR 2 HE2 TYR 2 3.158 7.998 -2.646 21 HH TYR 2 HH TYR 2 5.392 8.260 -3.092 22 H HIS 3 H HIS 3 -0.566 1.183 -1.550 23 HA HIS 3 HA HIS 3 -3.207 2.085 -2.300 24 HB2 HIS 3 HB2 HIS 3 -3.908 -0.073 -1.286 25 HB3 HIS 3 HB3 HIS 3 -2.627 -0.248 -2.491 26 HD2 HIS 3 HD2 HIS 3 -3.518 -1.354 0.910 27 HE1 HIS 3 HE1 HIS 3 0.707 -1.805 0.763 28 HE2 HIS 3 HE2 HIS 3 -1.404 -2.391 2.060 29 H ARG 4 H ARG 4 -1.236 2.422 0.521 30 HA ARG 4 HA ARG 4 -3.540 3.007 2.266 31 HB2 ARG 4 HB2 ARG 4 -0.549 2.960 2.816 32 HB3 ARG 4 HB3 ARG 4 -1.822 3.230 4.025 33 HG2 ARG 4 HG2 ARG 4 -2.768 0.985 3.506 34 HG3 ARG 4 HG3 ARG 4 -1.461 0.721 2.330 35 HD2 ARG 4 HD2 ARG 4 -0.886 -0.374 4.420 36 HD3 ARG 4 HD3 ARG 4 0.215 0.975 4.135 37 HE ARG 4 HE ARG 4 -2.134 1.075 6.010 38 HH11 ARG 4 HH11 ARG 4 1.197 1.965 5.209 39 HH12 ARG 4 HH12 ARG 4 1.416 2.880 6.685 40 HH21 ARG 4 HH21 ARG 4 -1.798 2.235 7.920 41 HH22 ARG 4 HH22 ARG 4 -0.259 3.012 8.217 42 H LEU 5 H LEU 5 -1.940 4.696 -0.084 43 HA LEU 5 HA LEU 5 -1.079 7.089 1.150 44 HB2 LEU 5 HB2 LEU 5 -0.613 6.500 -1.189 45 HB3 LEU 5 HB3 LEU 5 -2.344 6.549 -1.560 46 HG LEU 5 HG LEU 5 -2.364 8.993 -0.907 47 HD11 LEU 5 HD11 LEU 5 0.655 8.532 -0.946 48 HD12 LEU 5 HD12 LEU 5 -0.135 10.126 -0.933 49 HD13 LEU 5 HD13 LEU 5 -0.317 9.036 0.464 50 HD21 LEU 5 HD21 LEU 5 -2.280 8.260 -3.241 51 HD22 LEU 5 HD22 LEU 5 -1.335 9.741 -2.994 52 HD23 LEU 5 HD23 LEU 5 -0.501 8.172 -3.157 53 H SER 6 H SER 6 -4.360 6.024 0.190 54 HA SER 6 HA SER 6 -5.553 8.614 0.489 55 HB2 SER 6 HB2 SER 6 -7.651 7.389 0.324 56 HB3 SER 6 HB3 SER 6 -6.496 6.785 -0.882 57 HG SER 6 HG SER 6 -7.116 5.595 1.625 58 H HIS 7 H HIS 7 -4.542 6.198 2.812 59 HA HIS 7 HA HIS 7 -6.394 7.083 4.887 60 HB2 HIS 7 HB2 HIS 7 -3.885 5.377 5.050 61 HB3 HIS 7 HB3 HIS 7 -5.073 5.604 6.333 62 HD2 HIS 7 HD2 HIS 7 -6.789 3.708 6.499 63 HE1 HIS 7 HE1 HIS 7 -6.819 2.369 2.457 64 HE2 HIS 7 HE2 HIS 7 -7.761 1.970 4.799 65 H LEU 8 H LEU 8 -3.049 7.780 3.837 66 HA LEU 8 HA LEU 8 -2.381 9.372 6.167 67 HB2 LEU 8 HB2 LEU 8 -1.234 9.018 3.374 68 HB3 LEU 8 HB3 LEU 8 -0.661 10.298 4.454 69 HG LEU 8 HG LEU 8 -0.138 8.575 6.195 70 HD11 LEU 8 HD11 LEU 8 -0.627 6.650 3.880 71 HD12 LEU 8 HD12 LEU 8 0.151 6.240 5.432 72 HD13 LEU 8 HD13 LEU 8 -1.557 6.705 5.407 73 HD21 LEU 8 HD21 LEU 8 1.526 9.577 4.687 74 HD22 LEU 8 HD22 LEU 8 1.927 7.881 5.048 75 HD23 LEU 8 HD23 LEU 8 1.201 8.319 3.476 76 H HIS 9 H HIS 9 -3.538 10.115 2.807 77 HA HIS 9 HA HIS 9 -3.609 12.936 3.329 78 HB2 HIS 9 HB2 HIS 9 -4.722 11.159 1.156 79 HB3 HIS 9 HB3 HIS 9 -5.040 12.906 1.205 80 HD2 HIS 9 HD2 HIS 9 -3.449 14.173 -0.355 81 HE1 HIS 9 HE1 HIS 9 0.120 11.944 0.247 82 HE2 HIS 9 HE2 HIS 9 -0.915 13.941 -0.960 83 H SER 10 H SER 10 -5.782 10.368 4.223 84 HA SER 10 HA SER 10 -8.103 12.108 4.497 85 HB2 SER 10 HB2 SER 10 -8.371 9.701 4.147 86 HB3 SER 10 HB3 SER 10 -7.448 9.356 5.624 87 HG SER 10 HG SER 10 -9.057 10.335 6.827 88 H ARG 11 H ARG 11 -5.367 11.058 6.503 89 HA ARG 11 HA ARG 11 -6.443 12.298 8.931 90 HB2 ARG 11 HB2 ARG 11 -3.775 11.009 8.236 91 HB3 ARG 11 HB3 ARG 11 -4.178 11.652 9.834 92 HG2 ARG 11 HG2 ARG 11 -5.728 9.446 8.413 93 HG3 ARG 11 HG3 ARG 11 -4.494 9.196 9.665 94 HD2 ARG 11 HD2 ARG 11 -5.856 10.547 11.249 95 HD3 ARG 11 HD3 ARG 11 -7.110 10.715 10.012 96 HE ARG 11 HE ARG 11 -7.690 8.451 10.243 97 HH11 ARG 11 HH11 ARG 11 -4.960 9.284 12.339 98 HH12 ARG 11 HH12 ARG 11 -5.117 7.829 13.296 99 HH21 ARG 11 HH21 ARG 11 -7.858 6.573 11.516 100 HH22 ARG 11 HH22 ARG 11 -6.737 6.303 12.835 101 H LEU 12 H LEU 12 -4.771 13.396 6.147 102 HA LEU 12 HA LEU 12 -3.249 15.528 7.352 103 HB2 LEU 12 HB2 LEU 12 -2.758 14.655 5.116 104 HB3 LEU 12 HB3 LEU 12 -4.398 15.046 4.580 105 HG LEU 12 HG LEU 12 -3.886 17.489 4.966 106 HD11 LEU 12 HD11 LEU 12 -1.049 16.409 5.289 107 HD12 LEU 12 HD12 LEU 12 -1.496 18.127 5.128 108 HD13 LEU 12 HD13 LEU 12 -2.011 17.211 6.557 109 HD21 LEU 12 HD21 LEU 12 -3.807 16.461 2.760 110 HD22 LEU 12 HD22 LEU 12 -2.542 17.698 2.926 111 HD23 LEU 12 HD23 LEU 12 -2.111 15.974 3.028 112 H GLN 13 H GLN 13 -6.630 15.047 6.562 113 HA GLN 13 HA GLN 13 -7.366 17.750 6.104 114 HB2 GLN 13 HB2 GLN 13 -8.986 15.377 7.104 115 HB3 GLN 13 HB3 GLN 13 -9.681 16.899 6.507 116 HG2 GLN 13 HG2 GLN 13 -8.671 16.548 4.300 117 HG3 GLN 13 HG3 GLN 13 -7.881 15.069 4.878 118 HE21 GLN 13 HE21 GLN 13 -9.805 13.715 6.259 119 HE22 GLN 13 HE22 GLN 13 -11.171 13.348 5.226 120 H ASP 14 H ASP 14 -8.731 19.126 7.485 121 HA ASP 14 HA ASP 14 -7.614 19.393 10.146 122 HB2 ASP 14 HB2 ASP 14 -8.289 21.254 8.557 123 HB3 ASP 14 HB3 ASP 14 -9.977 20.800 8.818 124 HN1 NH2 15 HN1 NH2 15 -10.155 17.490 8.811 125 HN2 NH2 15 HN2 NH2 15 -11.058 17.217 10.290
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