NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
620017 | 5lfy | 34019 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ASP 1 H1 ASP 1 -1.075 7.240 -1.960 2 H2 ASP 1 H2 ASP 1 -0.703 8.011 -0.472 3 H3 ASP 1 H3 ASP 1 -1.526 6.505 -0.479 4 HA ASP 1 HA ASP 1 1.266 7.091 -1.149 5 HB2 ASP 1 HB3 ASP 1 -0.103 5.150 0.731 6 HB3 ASP 1 HB2 ASP 1 1.639 5.327 0.544 7 H ALA 2 H ALA 2 2.515 5.197 -1.846 8 HA ALA 2 HA ALA 2 0.918 3.391 -3.547 9 HB1 ALA 2 HB1 ALA 2 3.631 3.681 -4.466 10 HB2 ALA 2 HB2 ALA 2 2.844 5.254 -4.345 11 HB3 ALA 2 HB3 ALA 2 2.120 3.977 -5.323 12 H GLU 3 H GLU 3 2.438 1.470 -4.258 13 HA GLU 3 HA GLU 3 2.779 -0.204 -2.095 14 HB2 GLU 3 HB3 GLU 3 2.717 -0.761 -4.599 15 HB3 GLU 3 HB2 GLU 3 4.447 -0.449 -4.590 16 HG2 GLU 3 HG3 GLU 3 4.260 -2.757 -4.343 17 HG3 GLU 3 HG2 GLU 3 4.582 -2.164 -2.715 18 H PHE 4 H PHE 4 5.124 1.965 -3.579 19 HA PHE 4 HA PHE 4 7.366 1.010 -2.113 20 HB2 PHE 4 HB3 PHE 4 8.515 2.994 -2.919 21 HB3 PHE 4 HB2 PHE 4 7.573 2.287 -4.226 22 HD1 PHE 4 HD1 PHE 4 7.706 5.047 -1.786 23 HD2 PHE 4 HD2 PHE 4 5.832 3.495 -5.276 24 HE1 PHE 4 HE1 PHE 4 6.610 7.218 -2.158 25 HE2 PHE 4 HE2 PHE 4 4.733 5.664 -5.656 26 HZ PHE 4 HZ PHE 4 5.121 7.529 -4.095 27 H ARG 5 H ARG 5 4.875 3.376 -1.507 28 HA ARG 5 HA ARG 5 6.208 4.532 0.767 29 HB2 ARG 5 HB3 ARG 5 4.655 5.837 -0.640 30 HB3 ARG 5 HB2 ARG 5 3.338 4.788 -0.137 31 HG2 ARG 5 HG3 ARG 5 3.135 5.777 1.877 32 HG3 ARG 5 HG2 ARG 5 4.868 6.063 2.032 33 HD2 ARG 5 HD3 ARG 5 4.542 7.814 0.184 34 HD3 ARG 5 HD2 ARG 5 2.824 7.676 0.543 35 HE ARG 5 HE ARG 5 3.176 8.713 2.588 36 HH11 ARG 5 HH11 ARG 5 6.222 8.140 0.972 37 HH12 ARG 5 HH12 ARG 5 7.114 9.187 2.022 38 HH21 ARG 5 HH21 ARG 5 4.355 10.086 3.967 39 HH22 ARG 5 HH22 ARG 5 6.057 10.289 3.722 40 H HIS 6 H HIS 6 3.635 2.180 0.220 41 HA HIS 6 HA HIS 6 2.885 1.880 2.937 42 HB2 HIS 6 HB3 HIS 6 2.662 -0.161 0.717 43 HB3 HIS 6 HB2 HIS 6 1.747 -0.147 2.220 44 HD1 HIS 6 HD1 HIS 6 0.357 2.370 2.430 45 HD2 HIS 6 HD2 HIS 6 1.208 0.745 -1.295 46 HE1 HIS 6 HE1 HIS 6 -1.243 3.457 0.800 47 H HIS 7 H HIS 7 5.131 0.146 0.846 48 HA HIS 7 HA HIS 7 6.015 -1.503 3.083 49 HB2 HIS 7 HB3 HIS 7 6.781 -1.574 0.158 50 HB3 HIS 7 HB2 HIS 7 7.302 -2.733 1.377 51 HD1 HIS 7 HD1 HIS 7 5.712 -4.651 1.895 52 HD2 HIS 7 HD2 HIS 7 3.978 -1.689 -0.452 53 HE1 HIS 7 HE1 HIS 7 3.489 -5.569 1.111 54 H SER 8 H SER 8 8.418 -1.851 3.277 55 HA SER 8 HA SER 8 9.985 0.542 2.649 56 HB2 SER 8 HB3 SER 8 9.041 0.802 4.949 57 HB3 SER 8 HB2 SER 8 9.891 -0.669 5.421 58 HG SER 8 HG SER 8 11.384 0.766 5.900 59 H GLY 9 H GLY 9 12.315 0.222 2.924 60 HA2 GLY 9 HA3 GLY 9 14.209 -1.196 3.191 61 HA3 GLY 9 HA2 GLY 9 13.157 -2.589 3.000 62 H TYR 10 H TYR 10 15.347 -2.770 1.592 63 HA TYR 10 HA TYR 10 15.490 -1.511 -0.895 64 HB2 TYR 10 HB3 TYR 10 16.436 -4.226 0.021 65 HB3 TYR 10 HB2 TYR 10 16.782 -3.590 -1.583 66 HD1 TYR 10 HD1 TYR 10 17.502 -3.286 1.994 67 HD2 TYR 10 HD2 TYR 10 18.341 -1.750 -1.884 68 HE1 TYR 10 HE1 TYR 10 19.468 -2.113 2.891 69 HE2 TYR 10 HE2 TYR 10 20.311 -0.573 -0.998 70 HH TYR 10 HH TYR 10 21.762 -1.256 1.790 71 HN1 NH2 11 HN1 NH2 11 14.767 -5.029 -0.807 72 HN2 NH2 11 HN2 NH2 11 13.431 -4.945 -1.933 73 H1 ASP 1 H1 ASP 1 1.243 -5.965 1.605 74 H2 ASP 1 H2 ASP 1 1.523 -7.030 0.288 75 H3 ASP 1 H3 ASP 1 0.805 -7.618 1.733 76 HA ASP 1 HA ASP 1 -0.937 -7.414 0.289 77 HB2 ASP 1 HB3 ASP 1 -1.008 -4.722 1.631 78 HB3 ASP 1 HB2 ASP 1 -2.312 -5.882 1.412 79 H ALA 2 H ALA 2 -2.329 -5.619 -0.904 80 HA ALA 2 HA ALA 2 -0.509 -4.222 -2.756 81 HB1 ALA 2 HB1 ALA 2 -3.194 -5.424 -3.413 82 HB2 ALA 2 HB2 ALA 2 -1.636 -6.166 -3.772 83 HB3 ALA 2 HB3 ALA 2 -2.086 -4.643 -4.540 84 H GLU 3 H GLU 3 -1.839 -2.519 -4.063 85 HA GLU 3 HA GLU 3 -2.447 -0.414 -2.398 86 HB2 GLU 3 HB3 GLU 3 -1.968 -0.371 -4.892 87 HB3 GLU 3 HB2 GLU 3 -3.668 -0.750 -5.130 88 HG2 GLU 3 HG3 GLU 3 -3.688 1.528 -5.319 89 HG3 GLU 3 HG2 GLU 3 -4.052 1.328 -3.606 90 H PHE 4 H PHE 4 -4.652 -2.845 -3.706 91 HA PHE 4 HA PHE 4 -7.014 -1.521 -2.839 92 HB2 PHE 4 HB3 PHE 4 -8.201 -3.471 -3.476 93 HB3 PHE 4 HB2 PHE 4 -6.881 -3.316 -4.627 94 HD1 PHE 4 HD1 PHE 4 -8.243 -5.258 -1.852 95 HD2 PHE 4 HD2 PHE 4 -5.063 -4.913 -4.656 96 HE1 PHE 4 HE1 PHE 4 -7.562 -7.569 -1.356 97 HE2 PHE 4 HE2 PHE 4 -4.374 -7.224 -4.166 98 HZ PHE 4 HZ PHE 4 -5.625 -8.555 -2.514 99 H ARG 5 H ARG 5 -4.773 -3.733 -1.349 100 HA ARG 5 HA ARG 5 -6.459 -4.324 0.901 101 HB2 ARG 5 HB3 ARG 5 -3.508 -4.755 0.432 102 HB3 ARG 5 HB2 ARG 5 -4.377 -5.327 1.850 103 HG2 ARG 5 HG3 ARG 5 -5.823 -6.669 0.384 104 HG3 ARG 5 HG2 ARG 5 -4.871 -6.141 -1.001 105 HD2 ARG 5 HD3 ARG 5 -2.865 -7.134 0.087 106 HD3 ARG 5 HD2 ARG 5 -3.917 -7.769 1.350 107 HE ARG 5 HE ARG 5 -3.601 -8.780 -1.326 108 HH11 ARG 5 HH11 ARG 5 -5.705 -8.638 1.454 109 HH12 ARG 5 HH12 ARG 5 -6.546 -10.097 1.048 110 HH21 ARG 5 HH21 ARG 5 -4.705 -10.696 -1.862 111 HH22 ARG 5 HH22 ARG 5 -5.978 -11.265 -0.834 112 H HIS 6 H HIS 6 -3.739 -2.175 0.240 113 HA HIS 6 HA HIS 6 -3.497 -1.160 2.884 114 HB2 HIS 6 HB3 HIS 6 -2.748 0.229 0.306 115 HB3 HIS 6 HB2 HIS 6 -2.130 0.594 1.912 116 HD1 HIS 6 HD1 HIS 6 -0.807 -1.668 3.008 117 HD2 HIS 6 HD2 HIS 6 -1.108 -1.278 -1.115 118 HE1 HIS 6 HE1 HIS 6 1.009 -3.134 2.018 119 H HIS 7 H HIS 7 -5.261 -0.130 0.022 120 HA HIS 7 HA HIS 7 -6.414 2.141 1.435 121 HB2 HIS 7 HB3 HIS 7 -6.769 1.180 -1.414 122 HB3 HIS 7 HB2 HIS 7 -7.455 2.660 -0.754 123 HD1 HIS 7 HD1 HIS 7 -6.101 4.672 -1.311 124 HD2 HIS 7 HD2 HIS 7 -3.759 1.247 -1.052 125 HE1 HIS 7 HE1 HIS 7 -3.739 5.380 -1.872 126 H SER 8 H SER 8 -8.335 2.084 2.408 127 HA SER 8 HA SER 8 -10.195 -0.089 1.706 128 HB2 SER 8 HB3 SER 8 -9.634 1.037 4.460 129 HB3 SER 8 HB2 SER 8 -10.886 -0.148 4.088 130 HG SER 8 HG SER 8 -8.519 -0.736 4.787 131 H GLY 9 H GLY 9 -12.374 0.392 1.651 132 HA2 GLY 9 HA3 GLY 9 -13.488 2.830 2.579 133 HA3 GLY 9 HA2 GLY 9 -13.147 2.940 0.859 134 H TYR 10 H TYR 10 -15.587 2.494 2.863 135 HA TYR 10 HA TYR 10 -16.895 0.436 1.212 136 HB2 TYR 10 HB3 TYR 10 -18.447 0.118 3.098 137 HB3 TYR 10 HB2 TYR 10 -16.777 -0.166 3.577 138 HD1 TYR 10 HD1 TYR 10 -15.643 1.354 5.098 139 HD2 TYR 10 HD2 TYR 10 -19.680 2.034 3.941 140 HE1 TYR 10 HE1 TYR 10 -15.892 2.971 6.935 141 HE2 TYR 10 HE2 TYR 10 -19.939 3.654 5.772 142 HH TYR 10 HH TYR 10 -18.944 4.221 7.884 143 HN1 NH2 11 HN1 NH2 11 -16.716 3.774 1.611 144 HN2 NH2 11 HN2 NH2 11 -18.312 4.197 1.031 Start of MODEL 2 1 H1 ASP 1 H1 ASP 1 -0.660 8.017 -0.560 2 H2 ASP 1 H2 ASP 1 -1.457 6.502 -0.458 3 H3 ASP 1 H3 ASP 1 -1.096 7.181 -1.993 4 HA ASP 1 HA ASP 1 1.288 7.103 -1.275 5 HB2 ASP 1 HB3 ASP 1 -0.022 5.256 0.734 6 HB3 ASP 1 HB2 ASP 1 1.710 5.295 0.413 7 H ALA 2 H ALA 2 2.535 5.169 -1.928 8 HA ALA 2 HA ALA 2 0.909 3.343 -3.575 9 HB1 ALA 2 HB1 ALA 2 3.656 3.687 -4.469 10 HB2 ALA 2 HB2 ALA 2 2.734 5.191 -4.490 11 HB3 ALA 2 HB3 ALA 2 2.148 3.785 -5.378 12 H GLU 3 H GLU 3 2.478 1.436 -4.298 13 HA GLU 3 HA GLU 3 2.801 -0.234 -2.125 14 HB2 GLU 3 HB3 GLU 3 2.749 -0.778 -4.641 15 HB3 GLU 3 HB2 GLU 3 4.484 -0.499 -4.603 16 HG2 GLU 3 HG3 GLU 3 4.216 -2.812 -4.376 17 HG3 GLU 3 HG2 GLU 3 4.578 -2.226 -2.753 18 H PHE 4 H PHE 4 5.179 1.893 -3.634 19 HA PHE 4 HA PHE 4 7.392 0.928 -2.136 20 HB2 PHE 4 HB3 PHE 4 8.613 2.802 -3.019 21 HB3 PHE 4 HB2 PHE 4 7.573 2.183 -4.297 22 HD1 PHE 4 HD1 PHE 4 8.204 4.959 -2.010 23 HD2 PHE 4 HD2 PHE 4 5.687 3.469 -5.100 24 HE1 PHE 4 HE1 PHE 4 7.262 7.211 -2.324 25 HE2 PHE 4 HE2 PHE 4 4.743 5.717 -5.421 26 HZ PHE 4 HZ PHE 4 5.529 7.591 -4.032 27 H ARG 5 H ARG 5 4.922 3.310 -1.562 28 HA ARG 5 HA ARG 5 6.282 4.505 0.680 29 HB2 ARG 5 HB3 ARG 5 4.767 5.829 -0.719 30 HB3 ARG 5 HB2 ARG 5 3.429 4.783 -0.265 31 HG2 ARG 5 HG3 ARG 5 3.189 5.737 1.769 32 HG3 ARG 5 HG2 ARG 5 4.915 6.056 1.944 33 HD2 ARG 5 HD3 ARG 5 3.098 7.565 0.074 34 HD3 ARG 5 HD2 ARG 5 3.500 8.102 1.704 35 HE ARG 5 HE ARG 5 5.905 7.651 0.428 36 HH11 ARG 5 HH11 ARG 5 3.132 9.722 -0.030 37 HH12 ARG 5 HH12 ARG 5 4.045 10.986 -0.783 38 HH21 ARG 5 HH21 ARG 5 7.106 9.313 -0.561 39 HH22 ARG 5 HH22 ARG 5 6.300 10.753 -1.086 40 H HIS 6 H HIS 6 3.688 2.162 0.190 41 HA HIS 6 HA HIS 6 2.945 1.949 2.924 42 HB2 HIS 6 HB3 HIS 6 2.656 -0.132 0.749 43 HB3 HIS 6 HB2 HIS 6 1.765 -0.077 2.265 44 HD1 HIS 6 HD1 HIS 6 0.468 2.515 2.441 45 HD2 HIS 6 HD2 HIS 6 1.141 0.718 -1.242 46 HE1 HIS 6 HE1 HIS 6 -1.151 3.588 0.822 47 H HIS 7 H HIS 7 5.167 0.154 0.864 48 HA HIS 7 HA HIS 7 6.001 -1.503 3.114 49 HB2 HIS 7 HB3 HIS 7 6.811 -1.577 0.200 50 HB3 HIS 7 HB2 HIS 7 7.297 -2.746 1.423 51 HD1 HIS 7 HD1 HIS 7 5.683 -4.652 1.893 52 HD2 HIS 7 HD2 HIS 7 4.001 -1.645 -0.433 53 HE1 HIS 7 HE1 HIS 7 3.458 -5.536 1.075 54 H SER 8 H SER 8 8.416 -1.905 3.287 55 HA SER 8 HA SER 8 9.747 0.696 3.408 56 HB2 SER 8 HB3 SER 8 10.345 -1.950 4.743 57 HB3 SER 8 HB2 SER 8 11.390 -0.535 4.877 58 HG SER 8 HG SER 8 9.486 -1.042 6.461 59 H GLY 9 H GLY 9 11.753 1.092 2.498 60 HA2 GLY 9 HA3 GLY 9 13.652 -0.463 1.450 61 HA3 GLY 9 HA2 GLY 9 12.404 -0.600 0.221 62 H TYR 10 H TYR 10 15.190 0.824 0.673 63 HA TYR 10 HA TYR 10 14.600 3.568 0.089 64 HB2 TYR 10 HB3 TYR 10 17.090 1.914 0.255 65 HB3 TYR 10 HB2 TYR 10 17.156 3.494 -0.518 66 HD1 TYR 10 HD1 TYR 10 16.024 1.860 2.639 67 HD2 TYR 10 HD2 TYR 10 17.532 5.377 0.783 68 HE1 TYR 10 HE1 TYR 10 16.246 2.920 4.846 69 HE2 TYR 10 HE2 TYR 10 17.760 6.448 2.985 70 HH TYR 10 HH TYR 10 16.899 6.272 5.217 71 HN1 NH2 11 HN1 NH2 11 13.690 1.231 -1.785 72 HN2 NH2 11 HN2 NH2 11 14.207 1.779 -3.363 73 H1 ASP 1 H1 ASP 1 1.641 -6.711 0.532 74 H2 ASP 1 H2 ASP 1 0.894 -7.257 1.978 75 H3 ASP 1 H3 ASP 1 1.149 -5.580 1.721 76 HA ASP 1 HA ASP 1 -0.735 -7.383 0.382 77 HB2 ASP 1 HB3 ASP 1 -1.340 -4.667 1.475 78 HB3 ASP 1 HB2 ASP 1 -2.373 -6.087 1.376 79 H ALA 2 H ALA 2 -2.299 -5.588 -0.813 80 HA ALA 2 HA ALA 2 -0.538 -4.271 -2.774 81 HB1 ALA 2 HB1 ALA 2 -2.593 -6.235 -3.144 82 HB2 ALA 2 HB2 ALA 2 -1.489 -5.538 -4.329 83 HB3 ALA 2 HB3 ALA 2 -3.027 -4.749 -3.986 84 H GLU 3 H GLU 3 -1.837 -2.577 -4.075 85 HA GLU 3 HA GLU 3 -2.451 -0.442 -2.446 86 HB2 GLU 3 HB3 GLU 3 -1.953 -0.437 -4.935 87 HB3 GLU 3 HB2 GLU 3 -3.646 -0.835 -5.185 88 HG2 GLU 3 HG3 GLU 3 -3.629 1.451 -5.438 89 HG3 GLU 3 HG2 GLU 3 -4.104 1.264 -3.751 90 H PHE 4 H PHE 4 -4.635 -2.887 -3.758 91 HA PHE 4 HA PHE 4 -7.019 -1.582 -2.922 92 HB2 PHE 4 HB3 PHE 4 -8.165 -3.595 -3.520 93 HB3 PHE 4 HB2 PHE 4 -6.891 -3.344 -4.707 94 HD1 PHE 4 HD1 PHE 4 -8.185 -5.495 -2.098 95 HD2 PHE 4 HD2 PHE 4 -4.873 -4.764 -4.670 96 HE1 PHE 4 HE1 PHE 4 -7.361 -7.775 -1.679 97 HE2 PHE 4 HE2 PHE 4 -4.044 -7.043 -4.256 98 HZ PHE 4 HZ PHE 4 -5.289 -8.552 -2.760 99 H ARG 5 H ARG 5 -4.768 -3.760 -1.393 100 HA ARG 5 HA ARG 5 -6.496 -4.344 0.833 101 HB2 ARG 5 HB3 ARG 5 -3.537 -4.824 0.448 102 HB3 ARG 5 HB2 ARG 5 -4.492 -5.440 1.791 103 HG2 ARG 5 HG3 ARG 5 -5.879 -6.697 0.215 104 HG3 ARG 5 HG2 ARG 5 -4.894 -6.100 -1.117 105 HD2 ARG 5 HD3 ARG 5 -2.954 -7.243 -0.235 106 HD3 ARG 5 HD2 ARG 5 -3.864 -7.752 1.187 107 HE ARG 5 HE ARG 5 -5.322 -8.822 -0.764 108 HH11 ARG 5 HH11 ARG 5 -1.866 -8.835 -0.271 109 HH12 ARG 5 HH12 ARG 5 -1.636 -10.358 -1.064 110 HH21 ARG 5 HH21 ARG 5 -5.017 -10.823 -1.802 111 HH22 ARG 5 HH22 ARG 5 -3.423 -11.485 -1.931 112 H HIS 6 H HIS 6 -3.792 -2.177 0.177 113 HA HIS 6 HA HIS 6 -3.547 -1.192 2.839 114 HB2 HIS 6 HB3 HIS 6 -2.799 0.213 0.266 115 HB3 HIS 6 HB2 HIS 6 -2.193 0.584 1.876 116 HD1 HIS 6 HD1 HIS 6 -0.846 -1.659 2.979 117 HD2 HIS 6 HD2 HIS 6 -1.134 -1.276 -1.147 118 HE1 HIS 6 HE1 HIS 6 0.995 -3.100 2.000 119 H HIS 7 H HIS 7 -5.282 -0.127 -0.032 120 HA HIS 7 HA HIS 7 -6.487 2.098 1.412 121 HB2 HIS 7 HB3 HIS 7 -6.734 1.230 -1.476 122 HB3 HIS 7 HB2 HIS 7 -7.458 2.682 -0.791 123 HD1 HIS 7 HD1 HIS 7 -6.076 4.745 -1.047 124 HD2 HIS 7 HD2 HIS 7 -3.771 1.288 -1.188 125 HE1 HIS 7 HE1 HIS 7 -3.712 5.486 -1.552 126 H SER 8 H SER 8 -8.901 2.434 0.950 127 HA SER 8 HA SER 8 -10.277 -0.066 1.628 128 HB2 SER 8 HB3 SER 8 -11.021 2.833 2.042 129 HB3 SER 8 HB2 SER 8 -12.137 1.503 2.345 130 HG SER 8 HG SER 8 -10.343 2.460 3.987 131 H GLY 9 H GLY 9 -11.844 -0.925 0.378 132 HA2 GLY 9 HA3 GLY 9 -13.511 0.371 -1.413 133 HA3 GLY 9 HA2 GLY 9 -12.076 -0.069 -2.326 134 H TYR 10 H TYR 10 -14.325 -1.134 -3.217 135 HA TYR 10 HA TYR 10 -14.098 -3.949 -2.419 136 HB2 TYR 10 HB3 TYR 10 -16.537 -4.224 -2.608 137 HB3 TYR 10 HB2 TYR 10 -16.112 -3.080 -1.340 138 HD1 TYR 10 HD1 TYR 10 -16.343 -0.614 -1.802 139 HD2 TYR 10 HD2 TYR 10 -17.922 -3.581 -4.409 140 HE1 TYR 10 HE1 TYR 10 -17.819 1.071 -2.816 141 HE2 TYR 10 HE2 TYR 10 -19.400 -1.905 -5.432 142 HH TYR 10 HH TYR 10 -19.056 1.460 -4.837 143 HN1 NH2 11 HN1 NH2 11 -15.445 -1.679 -4.899 144 HN2 NH2 11 HN2 NH2 11 -15.111 -2.731 -6.256 Start of MODEL 3 1 H1 ASP 1 H1 ASP 1 -1.091 7.352 -1.952 2 H2 ASP 1 H2 ASP 1 -0.806 7.910 -0.354 3 H3 ASP 1 H3 ASP 1 -1.573 6.397 -0.614 4 HA ASP 1 HA ASP 1 1.206 7.137 -1.229 5 HB2 ASP 1 HB3 ASP 1 -0.140 5.328 0.778 6 HB3 ASP 1 HB2 ASP 1 1.574 5.195 0.393 7 H ALA 2 H ALA 2 2.494 5.262 -1.935 8 HA ALA 2 HA ALA 2 0.915 3.475 -3.671 9 HB1 ALA 2 HB1 ALA 2 3.699 3.748 -4.430 10 HB2 ALA 2 HB2 ALA 2 2.861 5.300 -4.415 11 HB3 ALA 2 HB3 ALA 2 2.239 3.972 -5.393 12 H GLU 3 H GLU 3 2.400 1.525 -4.342 13 HA GLU 3 HA GLU 3 2.665 -0.126 -2.124 14 HB2 GLU 3 HB3 GLU 3 2.449 -0.813 -4.550 15 HB3 GLU 3 HB2 GLU 3 4.169 -0.488 -4.714 16 HG2 GLU 3 HG3 GLU 3 4.529 -2.581 -4.093 17 HG3 GLU 3 HG2 GLU 3 3.982 -2.124 -2.481 18 H PHE 4 H PHE 4 5.018 1.989 -3.651 19 HA PHE 4 HA PHE 4 7.197 0.887 -2.126 20 HB2 PHE 4 HB3 PHE 4 8.546 2.732 -3.104 21 HB3 PHE 4 HB2 PHE 4 7.761 1.715 -4.295 22 HD1 PHE 4 HD1 PHE 4 8.442 3.644 -5.783 23 HD2 PHE 4 HD2 PHE 4 5.473 4.012 -2.762 24 HE1 PHE 4 HE1 PHE 4 7.562 5.652 -6.892 25 HE2 PHE 4 HE2 PHE 4 4.592 6.018 -3.862 26 HZ PHE 4 HZ PHE 4 5.634 6.842 -5.932 27 H ARG 5 H ARG 5 4.692 2.945 -1.384 28 HA ARG 5 HA ARG 5 6.262 4.444 0.584 29 HB2 ARG 5 HB3 ARG 5 4.740 5.731 -0.873 30 HB3 ARG 5 HB2 ARG 5 3.382 4.793 -0.266 31 HG2 ARG 5 HG3 ARG 5 3.500 6.963 0.811 32 HG3 ARG 5 HG2 ARG 5 3.771 5.664 1.975 33 HD2 ARG 5 HD3 ARG 5 6.167 6.033 1.865 34 HD3 ARG 5 HD2 ARG 5 5.940 7.280 0.642 35 HE ARG 5 HE ARG 5 5.235 7.487 3.484 36 HH11 ARG 5 HH11 ARG 5 5.624 9.002 0.355 37 HH12 ARG 5 HH12 ARG 5 5.551 10.610 0.993 38 HH21 ARG 5 HH21 ARG 5 5.137 9.601 4.310 39 HH22 ARG 5 HH22 ARG 5 5.275 10.949 3.233 40 H HIS 6 H HIS 6 3.626 2.138 0.252 41 HA HIS 6 HA HIS 6 2.931 2.067 3.018 42 HB2 HIS 6 HB3 HIS 6 2.525 -0.118 0.966 43 HB3 HIS 6 HB2 HIS 6 1.649 0.086 2.479 44 HD1 HIS 6 HD1 HIS 6 0.331 2.609 2.511 45 HD2 HIS 6 HD2 HIS 6 1.155 0.771 -1.122 46 HE1 HIS 6 HE1 HIS 6 -1.240 3.648 0.821 47 H HIS 7 H HIS 7 5.013 0.127 0.939 48 HA HIS 7 HA HIS 7 5.885 -1.523 3.161 49 HB2 HIS 7 HB3 HIS 7 6.694 -1.495 0.245 50 HB3 HIS 7 HB2 HIS 7 7.257 -2.667 1.432 51 HD1 HIS 7 HD1 HIS 7 5.733 -4.650 1.907 52 HD2 HIS 7 HD2 HIS 7 3.910 -1.703 -0.391 53 HE1 HIS 7 HE1 HIS 7 3.554 -5.635 1.081 54 H SER 8 H SER 8 8.343 -1.921 3.260 55 HA SER 8 HA SER 8 9.729 0.679 3.154 56 HB2 SER 8 HB3 SER 8 9.218 -0.042 5.470 57 HB3 SER 8 HB2 SER 8 10.134 -1.523 5.192 58 HG SER 8 HG SER 8 11.062 1.133 5.358 59 H GLY 9 H GLY 9 11.651 0.757 2.144 60 HA2 GLY 9 HA3 GLY 9 12.779 -1.813 1.219 61 HA3 GLY 9 HA2 GLY 9 12.831 -0.327 0.282 62 H TYR 10 H TYR 10 14.779 0.544 0.217 63 HA TYR 10 HA TYR 10 16.766 -0.130 2.202 64 HB2 TYR 10 HB3 TYR 10 16.988 1.731 -0.171 65 HB3 TYR 10 HB2 TYR 10 18.323 1.070 0.768 66 HD1 TYR 10 HD1 TYR 10 15.938 0.462 -1.894 67 HD2 TYR 10 HD2 TYR 10 18.856 -1.351 0.616 68 HE1 TYR 10 HE1 TYR 10 16.037 -1.468 -3.414 69 HE2 TYR 10 HE2 TYR 10 18.964 -3.286 -0.897 70 HH TYR 10 HH TYR 10 17.368 -4.378 -2.606 71 HN1 NH2 11 HN1 NH2 11 16.066 3.128 0.793 72 HN2 NH2 11 HN2 NH2 11 16.102 3.965 2.329 73 H1 ASP 1 H1 ASP 1 0.258 -8.172 1.034 74 H2 ASP 1 H2 ASP 1 0.182 -7.525 2.622 75 H3 ASP 1 H3 ASP 1 1.144 -6.757 1.425 76 HA ASP 1 HA ASP 1 -1.728 -7.115 1.032 77 HB2 ASP 1 HB3 ASP 1 -0.312 -5.000 2.664 78 HB3 ASP 1 HB2 ASP 1 -1.937 -4.785 2.017 79 H ALA 2 H ALA 2 -2.530 -5.581 -0.495 80 HA ALA 2 HA ALA 2 -0.432 -4.380 -2.186 81 HB1 ALA 2 HB1 ALA 2 -3.049 -5.116 -3.374 82 HB2 ALA 2 HB2 ALA 2 -1.922 -6.418 -2.996 83 HB3 ALA 2 HB3 ALA 2 -1.438 -5.121 -4.090 84 H GLU 3 H GLU 3 -1.707 -2.780 -3.808 85 HA GLU 3 HA GLU 3 -2.333 -0.517 -2.327 86 HB2 GLU 3 HB3 GLU 3 -1.672 -0.582 -4.747 87 HB3 GLU 3 HB2 GLU 3 -3.312 -1.089 -5.126 88 HG2 GLU 3 HG3 GLU 3 -3.428 1.167 -5.503 89 HG3 GLU 3 HG2 GLU 3 -3.989 1.064 -3.836 90 H PHE 4 H PHE 4 -4.449 -3.023 -3.604 91 HA PHE 4 HA PHE 4 -6.876 -1.672 -2.999 92 HB2 PHE 4 HB3 PHE 4 -7.974 -3.762 -3.479 93 HB3 PHE 4 HB2 PHE 4 -6.670 -3.551 -4.642 94 HD1 PHE 4 HD1 PHE 4 -7.588 -5.281 -1.498 95 HD2 PHE 4 HD2 PHE 4 -5.000 -5.171 -4.874 96 HE1 PHE 4 HE1 PHE 4 -6.698 -7.490 -0.882 97 HE2 PHE 4 HE2 PHE 4 -4.104 -7.379 -4.263 98 HZ PHE 4 HZ PHE 4 -4.954 -8.542 -2.266 99 H ARG 5 H ARG 5 -4.714 -3.746 -1.214 100 HA ARG 5 HA ARG 5 -6.555 -4.114 0.980 101 HB2 ARG 5 HB3 ARG 5 -4.825 -5.808 0.257 102 HB3 ARG 5 HB2 ARG 5 -3.604 -4.733 0.924 103 HG2 ARG 5 HG3 ARG 5 -4.052 -6.378 2.558 104 HG3 ARG 5 HG2 ARG 5 -4.802 -4.881 3.115 105 HD2 ARG 5 HD3 ARG 5 -6.965 -5.656 2.278 106 HD3 ARG 5 HD2 ARG 5 -6.216 -7.150 1.718 107 HE ARG 5 HE ARG 5 -6.926 -6.462 4.430 108 HH11 ARG 5 HH11 ARG 5 -4.992 -8.526 2.383 109 HH12 ARG 5 HH12 ARG 5 -4.830 -9.767 3.579 110 HH21 ARG 5 HH21 ARG 5 -6.711 -8.095 6.003 111 HH22 ARG 5 HH22 ARG 5 -5.805 -9.524 5.632 112 H HIS 6 H HIS 6 -3.712 -2.156 0.249 113 HA HIS 6 HA HIS 6 -3.325 -1.073 2.824 114 HB2 HIS 6 HB3 HIS 6 -2.742 0.276 0.180 115 HB3 HIS 6 HB2 HIS 6 -2.013 0.654 1.734 116 HD1 HIS 6 HD1 HIS 6 -1.071 -2.083 2.683 117 HD2 HIS 6 HD2 HIS 6 -0.761 -0.772 -1.246 118 HE1 HIS 6 HE1 HIS 6 0.801 -3.427 1.626 119 H HIS 7 H HIS 7 -5.288 -0.097 0.082 120 HA HIS 7 HA HIS 7 -6.342 2.192 1.556 121 HB2 HIS 7 HB3 HIS 7 -6.810 1.286 -1.293 122 HB3 HIS 7 HB2 HIS 7 -7.443 2.765 -0.582 123 HD1 HIS 7 HD1 HIS 7 -6.044 4.782 -1.022 124 HD2 HIS 7 HD2 HIS 7 -3.817 1.274 -1.170 125 HE1 HIS 7 HE1 HIS 7 -3.698 5.453 -1.688 126 H SER 8 H SER 8 -8.399 2.339 2.297 127 HA SER 8 HA SER 8 -10.093 -0.053 1.985 128 HB2 SER 8 HB3 SER 8 -9.314 0.209 4.285 129 HB3 SER 8 HB2 SER 8 -9.921 1.865 4.324 130 HG SER 8 HG SER 8 -11.230 -0.391 4.859 131 H GLY 9 H GLY 9 -12.200 0.189 1.403 132 HA2 GLY 9 HA3 GLY 9 -14.221 1.510 1.271 133 HA3 GLY 9 HA2 GLY 9 -13.215 2.940 1.096 134 H TYR 10 H TYR 10 -15.335 2.307 -0.632 135 HA TYR 10 HA TYR 10 -14.002 1.398 -3.083 136 HB2 TYR 10 HB3 TYR 10 -16.253 1.169 -4.019 137 HB3 TYR 10 HB2 TYR 10 -16.110 0.274 -2.510 138 HD1 TYR 10 HD1 TYR 10 -17.310 0.985 -0.521 139 HD2 TYR 10 HD2 TYR 10 -17.656 3.146 -4.168 140 HE1 TYR 10 HE1 TYR 10 -19.279 2.159 0.369 141 HE2 TYR 10 HE2 TYR 10 -19.626 4.328 -3.289 142 HH TYR 10 HH TYR 10 -21.443 3.404 -0.977 143 HN1 NH2 11 HN1 NH2 11 -14.914 4.285 -1.470 144 HN2 NH2 11 HN2 NH2 11 -14.881 5.351 -2.857 Start of MODEL 4 1 H1 ASP 1 H1 ASP 1 -1.630 6.406 -0.794 2 H2 ASP 1 H2 ASP 1 -0.853 7.688 -1.630 3 H3 ASP 1 H3 ASP 1 -0.928 7.699 0.084 4 HA ASP 1 HA ASP 1 1.232 7.064 -0.878 5 HB2 ASP 1 HB3 ASP 1 -0.325 5.214 0.934 6 HB3 ASP 1 HB2 ASP 1 1.415 5.078 0.691 7 H ALA 2 H ALA 2 2.471 5.185 -1.614 8 HA ALA 2 HA ALA 2 0.906 3.438 -3.402 9 HB1 ALA 2 HB1 ALA 2 3.632 3.851 -4.286 10 HB2 ALA 2 HB2 ALA 2 2.745 5.370 -4.172 11 HB3 ALA 2 HB3 ALA 2 2.119 4.056 -5.165 12 H GLU 3 H GLU 3 2.424 1.549 -4.163 13 HA GLU 3 HA GLU 3 2.823 -0.159 -2.034 14 HB2 GLU 3 HB3 GLU 3 2.739 -0.643 -4.572 15 HB3 GLU 3 HB2 GLU 3 4.474 -0.367 -4.538 16 HG2 GLU 3 HG3 GLU 3 4.220 -2.680 -4.351 17 HG3 GLU 3 HG2 GLU 3 4.567 -2.129 -2.713 18 H PHE 4 H PHE 4 5.098 2.083 -3.511 19 HA PHE 4 HA PHE 4 7.388 1.136 -2.117 20 HB2 PHE 4 HB3 PHE 4 8.464 3.201 -2.871 21 HB3 PHE 4 HB2 PHE 4 7.570 2.450 -4.188 22 HD1 PHE 4 HD1 PHE 4 7.340 5.114 -1.615 23 HD2 PHE 4 HD2 PHE 4 5.977 3.659 -5.374 24 HE1 PHE 4 HE1 PHE 4 6.132 7.225 -1.989 25 HE2 PHE 4 HE2 PHE 4 4.768 5.767 -5.757 26 HZ PHE 4 HZ PHE 4 4.845 7.555 -4.063 27 H ARG 5 H ARG 5 4.855 3.417 -1.383 28 HA ARG 5 HA ARG 5 6.226 4.520 0.902 29 HB2 ARG 5 HB3 ARG 5 4.616 5.817 -0.516 30 HB3 ARG 5 HB2 ARG 5 3.323 4.817 0.134 31 HG2 ARG 5 HG3 ARG 5 3.236 6.723 1.439 32 HG3 ARG 5 HG2 ARG 5 4.157 5.595 2.434 33 HD2 ARG 5 HD3 ARG 5 6.244 6.629 1.563 34 HD3 ARG 5 HD2 ARG 5 5.254 7.819 0.718 35 HE ARG 5 HE ARG 5 4.769 7.639 3.559 36 HH11 ARG 5 HH11 ARG 5 6.618 9.185 1.033 37 HH12 ARG 5 HH12 ARG 5 6.979 10.586 1.985 38 HH21 ARG 5 HH21 ARG 5 5.245 9.481 4.809 39 HH22 ARG 5 HH22 ARG 5 6.201 10.754 4.128 40 H HIS 6 H HIS 6 3.655 2.181 0.297 41 HA HIS 6 HA HIS 6 2.905 1.819 3.007 42 HB2 HIS 6 HB3 HIS 6 2.666 -0.170 0.744 43 HB3 HIS 6 HB2 HIS 6 1.752 -0.180 2.247 44 HD1 HIS 6 HD1 HIS 6 0.395 2.360 2.505 45 HD2 HIS 6 HD2 HIS 6 1.200 0.772 -1.246 46 HE1 HIS 6 HE1 HIS 6 -1.215 3.473 0.904 47 H HIS 7 H HIS 7 5.211 0.206 0.897 48 HA HIS 7 HA HIS 7 6.066 -1.517 3.105 49 HB2 HIS 7 HB3 HIS 7 6.840 -1.569 0.182 50 HB3 HIS 7 HB2 HIS 7 7.315 -2.755 1.392 51 HD1 HIS 7 HD1 HIS 7 5.678 -4.646 1.850 52 HD2 HIS 7 HD2 HIS 7 4.034 -1.595 -0.444 53 HE1 HIS 7 HE1 HIS 7 3.439 -5.492 1.032 54 H SER 8 H SER 8 7.785 -1.016 4.279 55 HA SER 8 HA SER 8 9.813 0.778 3.114 56 HB2 SER 8 HB3 SER 8 8.857 0.665 5.986 57 HB3 SER 8 HB2 SER 8 10.185 1.666 5.400 58 HG SER 8 HG SER 8 8.781 2.917 4.307 59 H GLY 9 H GLY 9 11.982 0.400 3.663 60 HA2 GLY 9 HA3 GLY 9 13.770 -0.780 4.616 61 HA3 GLY 9 HA2 GLY 9 12.623 -1.927 5.293 62 H TYR 10 H TYR 10 14.715 -3.109 4.314 63 HA TYR 10 HA TYR 10 14.430 -3.698 1.496 64 HB2 TYR 10 HB3 TYR 10 16.295 -4.751 3.625 65 HB3 TYR 10 HB2 TYR 10 16.321 -5.306 1.955 66 HD1 TYR 10 HD1 TYR 10 17.080 -2.528 4.214 67 HD2 TYR 10 HD2 TYR 10 17.140 -3.866 0.176 68 HE1 TYR 10 HE1 TYR 10 18.570 -0.663 3.625 69 HE2 TYR 10 HE2 TYR 10 18.632 -2.005 -0.426 70 HH TYR 10 HH TYR 10 20.439 -0.449 1.352 71 HN1 NH2 11 HN1 NH2 11 12.426 -4.777 1.194 72 HN2 NH2 11 HN2 NH2 11 12.106 -6.350 1.889 73 H1 ASP 1 H1 ASP 1 1.047 -7.539 1.693 74 H2 ASP 1 H2 ASP 1 1.410 -5.871 1.514 75 H3 ASP 1 H3 ASP 1 1.688 -6.957 0.214 76 HA ASP 1 HA ASP 1 -0.750 -7.440 0.305 77 HB2 ASP 1 HB3 ASP 1 -0.796 -4.761 1.696 78 HB3 ASP 1 HB2 ASP 1 -2.144 -5.846 1.387 79 H ALA 2 H ALA 2 -2.256 -5.810 -0.912 80 HA ALA 2 HA ALA 2 -0.568 -4.386 -2.866 81 HB1 ALA 2 HB1 ALA 2 -1.616 -5.548 -4.437 82 HB2 ALA 2 HB2 ALA 2 -3.155 -4.849 -3.929 83 HB3 ALA 2 HB3 ALA 2 -2.589 -6.355 -3.209 84 H GLU 3 H GLU 3 -1.965 -2.698 -4.111 85 HA GLU 3 HA GLU 3 -2.463 -0.558 -2.439 86 HB2 GLU 3 HB3 GLU 3 -2.117 -0.621 -4.991 87 HB3 GLU 3 HB2 GLU 3 -3.855 -0.864 -5.086 88 HG2 GLU 3 HG3 GLU 3 -3.830 1.385 -5.249 89 HG3 GLU 3 HG2 GLU 3 -3.837 1.263 -3.490 90 H PHE 4 H PHE 4 -4.693 -3.035 -3.566 91 HA PHE 4 HA PHE 4 -7.047 -1.706 -2.685 92 HB2 PHE 4 HB3 PHE 4 -8.196 -3.784 -3.096 93 HB3 PHE 4 HB2 PHE 4 -7.035 -3.523 -4.391 94 HD1 PHE 4 HD1 PHE 4 -7.898 -5.561 -1.485 95 HD2 PHE 4 HD2 PHE 4 -5.095 -4.941 -4.626 96 HE1 PHE 4 HE1 PHE 4 -6.951 -7.793 -1.075 97 HE2 PHE 4 HE2 PHE 4 -4.142 -7.173 -4.222 98 HZ PHE 4 HZ PHE 4 -5.071 -8.602 -2.446 99 H ARG 5 H ARG 5 -4.754 -3.881 -1.182 100 HA ARG 5 HA ARG 5 -6.338 -4.390 1.146 101 HB2 ARG 5 HB3 ARG 5 -3.398 -4.714 0.565 102 HB3 ARG 5 HB2 ARG 5 -4.124 -5.158 2.104 103 HG2 ARG 5 HG3 ARG 5 -5.719 -6.581 0.630 104 HG3 ARG 5 HG2 ARG 5 -4.441 -6.422 -0.575 105 HD2 ARG 5 HD3 ARG 5 -2.992 -7.722 0.598 106 HD3 ARG 5 HD2 ARG 5 -3.615 -7.193 2.159 107 HE ARG 5 HE ARG 5 -5.230 -8.863 2.070 108 HH11 ARG 5 HH11 ARG 5 -3.351 -8.806 -0.876 109 HH12 ARG 5 HH12 ARG 5 -3.901 -10.362 -1.398 110 HH21 ARG 5 HH21 ARG 5 -5.950 -10.905 1.379 111 HH22 ARG 5 HH22 ARG 5 -5.375 -11.552 -0.122 112 H HIS 6 H HIS 6 -3.697 -2.199 0.339 113 HA HIS 6 HA HIS 6 -3.464 -1.012 2.903 114 HB2 HIS 6 HB3 HIS 6 -2.798 0.250 0.239 115 HB3 HIS 6 HB2 HIS 6 -2.146 0.701 1.810 116 HD1 HIS 6 HD1 HIS 6 -0.769 -1.498 2.981 117 HD2 HIS 6 HD2 HIS 6 -1.159 -1.291 -1.148 118 HE1 HIS 6 HE1 HIS 6 1.041 -2.989 2.018 119 H HIS 7 H HIS 7 -5.323 -0.225 0.026 120 HA HIS 7 HA HIS 7 -6.585 2.024 1.418 121 HB2 HIS 7 HB3 HIS 7 -6.733 1.194 -1.488 122 HB3 HIS 7 HB2 HIS 7 -7.476 2.632 -0.798 123 HD1 HIS 7 HD1 HIS 7 -6.092 4.706 -0.959 124 HD2 HIS 7 HD2 HIS 7 -3.785 1.255 -1.173 125 HE1 HIS 7 HE1 HIS 7 -3.723 5.461 -1.417 126 H SER 8 H SER 8 -7.795 0.594 2.824 127 HA SER 8 HA SER 8 -10.227 -0.398 1.507 128 HB2 SER 8 HB3 SER 8 -8.836 -2.345 2.034 129 HB3 SER 8 HB2 SER 8 -8.711 -1.816 3.712 130 HG SER 8 HG SER 8 -11.038 -2.664 2.332 131 H GLY 9 H GLY 9 -12.099 0.157 2.474 132 HA2 GLY 9 HA3 GLY 9 -13.557 1.083 3.988 133 HA3 GLY 9 HA2 GLY 9 -12.380 0.714 5.239 134 H TYR 10 H TYR 10 -14.130 3.117 4.542 135 HA TYR 10 HA TYR 10 -12.001 5.148 4.447 136 HB2 TYR 10 HB3 TYR 10 -13.872 6.722 3.844 137 HB3 TYR 10 HB2 TYR 10 -13.540 5.474 2.648 138 HD1 TYR 10 HD1 TYR 10 -15.122 3.649 2.285 139 HD2 TYR 10 HD2 TYR 10 -15.945 6.737 5.092 140 HE1 TYR 10 HE1 TYR 10 -17.481 2.958 2.342 141 HE2 TYR 10 HE2 TYR 10 -18.307 6.055 5.158 142 HH TYR 10 HH TYR 10 -19.646 3.848 2.903 143 HN1 NH2 11 HN1 NH2 11 -14.184 3.604 6.579 144 HN2 NH2 11 HN2 NH2 11 -14.192 4.819 7.837 Start of MODEL 5 1 H1 ASP 1 H1 ASP 1 -0.570 7.727 -2.078 2 H2 ASP 1 H2 ASP 1 -0.915 7.683 -0.398 3 H3 ASP 1 H3 ASP 1 -1.554 6.478 -1.440 4 HA ASP 1 HA ASP 1 1.328 6.898 -1.158 5 HB2 ASP 1 HB3 ASP 1 -0.526 5.237 0.563 6 HB3 ASP 1 HB2 ASP 1 1.226 5.040 0.537 7 H ALA 2 H ALA 2 2.505 5.074 -1.892 8 HA ALA 2 HA ALA 2 0.944 3.220 -3.573 9 HB1 ALA 2 HB1 ALA 2 2.960 5.057 -4.344 10 HB2 ALA 2 HB2 ALA 2 2.104 3.883 -5.344 11 HB3 ALA 2 HB3 ALA 2 3.608 3.429 -4.543 12 H GLU 3 H GLU 3 2.540 1.309 -4.227 13 HA GLU 3 HA GLU 3 2.853 -0.301 -2.007 14 HB2 GLU 3 HB3 GLU 3 2.887 -0.909 -4.516 15 HB3 GLU 3 HB2 GLU 3 4.614 -0.598 -4.427 16 HG2 GLU 3 HG3 GLU 3 4.456 -2.887 -4.118 17 HG3 GLU 3 HG2 GLU 3 4.613 -2.263 -2.477 18 H PHE 4 H PHE 4 5.196 1.858 -3.515 19 HA PHE 4 HA PHE 4 7.403 1.023 -1.928 20 HB2 PHE 4 HB3 PHE 4 8.538 3.003 -2.781 21 HB3 PHE 4 HB2 PHE 4 7.689 2.185 -4.087 22 HD1 PHE 4 HD1 PHE 4 7.753 5.147 -1.931 23 HD2 PHE 4 HD2 PHE 4 5.826 3.214 -5.194 24 HE1 PHE 4 HE1 PHE 4 6.622 7.254 -2.506 25 HE2 PHE 4 HE2 PHE 4 4.690 5.317 -5.775 26 HZ PHE 4 HZ PHE 4 5.087 7.340 -4.431 27 H ARG 5 H ARG 5 4.864 3.397 -1.546 28 HA ARG 5 HA ARG 5 6.072 4.705 0.699 29 HB2 ARG 5 HB3 ARG 5 4.363 5.708 -0.900 30 HB3 ARG 5 HB2 ARG 5 3.153 4.755 -0.051 31 HG2 ARG 5 HG3 ARG 5 2.968 6.718 1.077 32 HG3 ARG 5 HG2 ARG 5 4.200 5.925 2.060 33 HD2 ARG 5 HD3 ARG 5 5.895 7.257 1.247 34 HD3 ARG 5 HD2 ARG 5 5.040 7.609 -0.253 35 HE ARG 5 HE ARG 5 4.113 9.428 0.762 36 HH11 ARG 5 HH11 ARG 5 5.247 7.246 3.240 37 HH12 ARG 5 HH12 ARG 5 4.895 8.338 4.537 38 HH21 ARG 5 HH21 ARG 5 3.650 10.864 2.466 39 HH22 ARG 5 HH22 ARG 5 3.986 10.393 4.098 40 H HIS 6 H HIS 6 3.606 2.223 0.234 41 HA HIS 6 HA HIS 6 2.927 1.973 2.991 42 HB2 HIS 6 HB3 HIS 6 2.621 -0.080 0.790 43 HB3 HIS 6 HB2 HIS 6 1.767 -0.063 2.330 44 HD1 HIS 6 HD1 HIS 6 0.337 2.411 2.591 45 HD2 HIS 6 HD2 HIS 6 1.118 0.845 -1.176 46 HE1 HIS 6 HE1 HIS 6 -1.329 3.482 1.018 47 H HIS 7 H HIS 7 5.014 0.144 0.805 48 HA HIS 7 HA HIS 7 5.999 -1.502 2.983 49 HB2 HIS 7 HB3 HIS 7 6.696 -1.473 0.040 50 HB3 HIS 7 HB2 HIS 7 7.280 -2.653 1.208 51 HD1 HIS 7 HD1 HIS 7 5.713 -4.587 1.794 52 HD2 HIS 7 HD2 HIS 7 3.918 -1.674 -0.569 53 HE1 HIS 7 HE1 HIS 7 3.504 -5.550 1.023 54 H SER 8 H SER 8 8.042 -1.452 3.817 55 HA SER 8 HA SER 8 9.569 0.985 3.289 56 HB2 SER 8 HB3 SER 8 9.346 -0.905 5.587 57 HB3 SER 8 HB2 SER 8 10.862 -0.027 5.381 58 HG SER 8 HG SER 8 9.533 1.910 5.296 59 H GLY 9 H GLY 9 11.410 0.970 2.176 60 HA2 GLY 9 HA3 GLY 9 13.631 -0.157 1.982 61 HA3 GLY 9 HA2 GLY 9 12.723 -1.639 1.720 62 H TYR 10 H TYR 10 12.385 -2.232 -0.316 63 HA TYR 10 HA TYR 10 12.811 -0.223 -2.424 64 HB2 TYR 10 HB3 TYR 10 13.082 -3.234 -2.552 65 HB3 TYR 10 HB2 TYR 10 13.364 -2.128 -3.893 66 HD1 TYR 10 HD1 TYR 10 14.509 -2.744 -0.391 67 HD2 TYR 10 HD2 TYR 10 15.527 -1.411 -4.300 68 HE1 TYR 10 HE1 TYR 10 16.855 -2.509 0.308 69 HE2 TYR 10 HE2 TYR 10 17.876 -1.173 -3.613 70 HH TYR 10 HH TYR 10 18.940 -0.855 -0.772 71 HN1 NH2 11 HN1 NH2 11 10.229 -1.138 -0.858 72 HN2 NH2 11 HN2 NH2 11 9.093 -1.438 -2.154 73 H1 ASP 1 H1 ASP 1 0.685 -7.511 1.880 74 H2 ASP 1 H2 ASP 1 1.518 -6.543 0.735 75 H3 ASP 1 H3 ASP 1 0.758 -7.998 0.237 76 HA ASP 1 HA ASP 1 -1.339 -7.149 0.488 77 HB2 ASP 1 HB3 ASP 1 0.031 -4.929 2.022 78 HB3 ASP 1 HB2 ASP 1 -1.669 -4.890 1.563 79 H ALA 2 H ALA 2 -2.390 -5.552 -0.858 80 HA ALA 2 HA ALA 2 -0.532 -4.222 -2.724 81 HB1 ALA 2 HB1 ALA 2 -3.111 -4.800 -3.894 82 HB2 ALA 2 HB2 ALA 2 -2.334 -6.267 -3.298 83 HB3 ALA 2 HB3 ALA 2 -1.497 -5.234 -4.456 84 H GLU 3 H GLU 3 -1.872 -2.547 -4.089 85 HA GLU 3 HA GLU 3 -2.498 -0.408 -2.470 86 HB2 GLU 3 HB3 GLU 3 -2.066 -0.507 -5.015 87 HB3 GLU 3 HB2 GLU 3 -3.801 -0.757 -5.154 88 HG2 GLU 3 HG3 GLU 3 -3.479 1.539 -5.447 89 HG3 GLU 3 HG2 GLU 3 -4.073 1.361 -3.796 90 H PHE 4 H PHE 4 -4.632 -2.915 -3.714 91 HA PHE 4 HA PHE 4 -7.050 -1.668 -2.890 92 HB2 PHE 4 HB3 PHE 4 -8.089 -3.852 -3.302 93 HB3 PHE 4 HB2 PHE 4 -7.019 -3.404 -4.625 94 HD1 PHE 4 HD1 PHE 4 -7.231 -5.479 -1.563 95 HD2 PHE 4 HD2 PHE 4 -5.281 -4.813 -5.286 96 HE1 PHE 4 HE1 PHE 4 -6.051 -7.625 -1.326 97 HE2 PHE 4 HE2 PHE 4 -4.098 -6.957 -5.055 98 HZ PHE 4 HZ PHE 4 -4.483 -8.367 -3.073 99 H ARG 5 H ARG 5 -4.728 -3.768 -1.345 100 HA ARG 5 HA ARG 5 -6.409 -4.345 0.918 101 HB2 ARG 5 HB3 ARG 5 -4.650 -5.906 0.130 102 HB3 ARG 5 HB2 ARG 5 -3.430 -4.724 0.586 103 HG2 ARG 5 HG3 ARG 5 -3.529 -6.336 2.312 104 HG3 ARG 5 HG2 ARG 5 -4.292 -4.871 2.930 105 HD2 ARG 5 HD3 ARG 5 -6.442 -5.781 2.748 106 HD3 ARG 5 HD2 ARG 5 -5.900 -7.066 1.667 107 HE ARG 5 HE ARG 5 -4.745 -7.138 4.312 108 HH11 ARG 5 HH11 ARG 5 -7.376 -8.201 2.279 109 HH12 ARG 5 HH12 ARG 5 -7.735 -9.585 3.256 110 HH21 ARG 5 HH21 ARG 5 -5.215 -8.959 5.594 111 HH22 ARG 5 HH22 ARG 5 -6.509 -10.016 5.137 112 H HIS 6 H HIS 6 -3.744 -2.149 0.190 113 HA HIS 6 HA HIS 6 -3.460 -1.131 2.828 114 HB2 HIS 6 HB3 HIS 6 -2.772 0.264 0.236 115 HB3 HIS 6 HB2 HIS 6 -2.116 0.619 1.830 116 HD1 HIS 6 HD1 HIS 6 -0.833 -1.722 2.878 117 HD2 HIS 6 HD2 HIS 6 -1.095 -1.161 -1.228 118 HE1 HIS 6 HE1 HIS 6 0.977 -3.163 1.846 119 H HIS 7 H HIS 7 -5.313 -0.136 0.008 120 HA HIS 7 HA HIS 7 -6.445 2.125 1.461 121 HB2 HIS 7 HB3 HIS 7 -6.801 1.229 -1.406 122 HB3 HIS 7 HB2 HIS 7 -7.494 2.689 -0.711 123 HD1 HIS 7 HD1 HIS 7 -6.123 4.739 -1.087 124 HD2 HIS 7 HD2 HIS 7 -3.820 1.279 -1.175 125 HE1 HIS 7 HE1 HIS 7 -3.773 5.463 -1.673 126 H SER 8 H SER 8 -8.545 2.286 2.086 127 HA SER 8 HA SER 8 -10.303 -0.013 1.548 128 HB2 SER 8 HB3 SER 8 -9.240 0.055 3.901 129 HB3 SER 8 HB2 SER 8 -10.312 1.424 4.197 130 HG SER 8 HG SER 8 -12.025 -0.081 3.436 131 H GLY 9 H GLY 9 -12.110 0.606 0.570 132 HA2 GLY 9 HA3 GLY 9 -14.035 2.297 1.289 133 HA3 GLY 9 HA2 GLY 9 -12.870 3.417 0.604 134 H TYR 10 H TYR 10 -14.968 3.709 -0.721 135 HA TYR 10 HA TYR 10 -15.665 1.779 -2.662 136 HB2 TYR 10 HB3 TYR 10 -16.835 3.652 -3.788 137 HB3 TYR 10 HB2 TYR 10 -17.202 3.563 -2.069 138 HD1 TYR 10 HD1 TYR 10 -16.416 5.280 -0.537 139 HD2 TYR 10 HD2 TYR 10 -15.529 5.492 -4.693 140 HE1 TYR 10 HE1 TYR 10 -15.751 7.632 -0.269 141 HE2 TYR 10 HE2 TYR 10 -14.862 7.845 -4.436 142 HH TYR 10 HH TYR 10 -15.669 9.731 -2.003 143 HN1 NH2 11 HN1 NH2 11 -12.697 3.006 -2.362 144 HN2 NH2 11 HN2 NH2 11 -12.241 3.196 -4.040 Start of MODEL 6 1 H1 ASP 1 H1 ASP 1 -0.908 7.876 0.111 2 H2 ASP 1 H2 ASP 1 -1.530 6.277 0.071 3 H3 ASP 1 H3 ASP 1 -1.324 7.158 -1.388 4 HA ASP 1 HA ASP 1 1.082 7.269 -0.820 5 HB2 ASP 1 HB3 ASP 1 0.081 5.202 1.147 6 HB3 ASP 1 HB2 ASP 1 1.772 5.335 0.677 7 H ALA 2 H ALA 2 2.490 5.322 -1.490 8 HA ALA 2 HA ALA 2 0.957 3.646 -3.370 9 HB1 ALA 2 HB1 ALA 2 3.619 3.865 -4.281 10 HB2 ALA 2 HB2 ALA 2 3.078 5.491 -3.869 11 HB3 ALA 2 HB3 ALA 2 2.157 4.520 -5.018 12 H GLU 3 H GLU 3 2.437 1.749 -4.146 13 HA GLU 3 HA GLU 3 2.724 -0.048 -2.066 14 HB2 GLU 3 HB3 GLU 3 2.603 -0.506 -4.572 15 HB3 GLU 3 HB2 GLU 3 4.333 -0.202 -4.606 16 HG2 GLU 3 HG3 GLU 3 4.131 -2.521 -4.462 17 HG3 GLU 3 HG2 GLU 3 4.529 -2.002 -2.826 18 H PHE 4 H PHE 4 5.166 2.052 -3.513 19 HA PHE 4 HA PHE 4 7.356 0.951 -2.085 20 HB2 PHE 4 HB3 PHE 4 8.628 2.816 -2.887 21 HB3 PHE 4 HB2 PHE 4 7.533 2.339 -4.178 22 HD1 PHE 4 HD1 PHE 4 8.478 4.949 -1.855 23 HD2 PHE 4 HD2 PHE 4 5.560 3.727 -4.701 24 HE1 PHE 4 HE1 PHE 4 7.641 7.258 -1.982 25 HE2 PHE 4 HE2 PHE 4 4.720 6.036 -4.836 26 HZ PHE 4 HZ PHE 4 5.759 7.805 -3.474 27 H ARG 5 H ARG 5 4.953 3.356 -1.361 28 HA ARG 5 HA ARG 5 6.350 4.376 0.948 29 HB2 ARG 5 HB3 ARG 5 4.837 5.778 -0.445 30 HB3 ARG 5 HB2 ARG 5 3.483 4.805 0.109 31 HG2 ARG 5 HG3 ARG 5 3.296 6.008 1.956 32 HG3 ARG 5 HG2 ARG 5 4.994 5.758 2.354 33 HD2 ARG 5 HD3 ARG 5 4.132 7.771 0.303 34 HD3 ARG 5 HD2 ARG 5 4.180 8.167 2.018 35 HE ARG 5 HE ARG 5 6.592 7.525 1.910 36 HH11 ARG 5 HH11 ARG 5 4.927 8.624 -0.967 37 HH12 ARG 5 HH12 ARG 5 6.375 9.174 -1.734 38 HH21 ARG 5 HH21 ARG 5 8.484 8.255 0.891 39 HH22 ARG 5 HH22 ARG 5 8.390 8.968 -0.685 40 H HIS 6 H HIS 6 3.682 2.157 0.302 41 HA HIS 6 HA HIS 6 2.874 1.803 2.989 42 HB2 HIS 6 HB3 HIS 6 2.659 -0.202 0.733 43 HB3 HIS 6 HB2 HIS 6 1.699 -0.174 2.208 44 HD1 HIS 6 HD1 HIS 6 0.542 2.548 2.354 45 HD2 HIS 6 HD2 HIS 6 1.120 0.600 -1.266 46 HE1 HIS 6 HE1 HIS 6 -1.016 3.649 0.695 47 H HIS 7 H HIS 7 5.198 0.139 0.939 48 HA HIS 7 HA HIS 7 5.983 -1.585 3.169 49 HB2 HIS 7 HB3 HIS 7 6.803 -1.652 0.259 50 HB3 HIS 7 HB2 HIS 7 7.266 -2.832 1.480 51 HD1 HIS 7 HD1 HIS 7 5.627 -4.721 1.929 52 HD2 HIS 7 HD2 HIS 7 4.009 -1.680 -0.399 53 HE1 HIS 7 HE1 HIS 7 3.392 -5.567 1.101 54 H SER 8 H SER 8 8.091 -1.682 3.940 55 HA SER 8 HA SER 8 10.059 0.205 2.931 56 HB2 SER 8 HB3 SER 8 8.473 0.717 5.299 57 HB3 SER 8 HB2 SER 8 10.184 0.601 5.708 58 HG SER 8 HG SER 8 9.316 2.730 5.007 59 H GLY 9 H GLY 9 11.052 -1.837 2.382 60 HA2 GLY 9 HA3 GLY 9 12.648 -2.857 4.615 61 HA3 GLY 9 HA2 GLY 9 11.706 -4.019 3.690 62 H TYR 10 H TYR 10 14.548 -2.094 3.802 63 HA TYR 10 HA TYR 10 15.260 -2.529 1.035 64 HB2 TYR 10 HB3 TYR 10 16.843 -1.385 3.343 65 HB3 TYR 10 HB2 TYR 10 17.394 -1.427 1.672 66 HD1 TYR 10 HD1 TYR 10 15.105 0.161 4.048 67 HD2 TYR 10 HD2 TYR 10 16.429 0.057 0.006 68 HE1 TYR 10 HE1 TYR 10 13.998 2.317 3.635 69 HE2 TYR 10 HE2 TYR 10 15.326 2.213 -0.417 70 HH TYR 10 HH TYR 10 14.593 4.202 0.925 71 HN1 NH2 11 HN1 NH2 11 17.689 -3.396 0.690 72 HN2 NH2 11 HN2 NH2 11 18.006 -4.922 1.483 73 H1 ASP 1 H1 ASP 1 1.641 -6.483 0.560 74 H2 ASP 1 H2 ASP 1 1.052 -7.959 -0.088 75 H3 ASP 1 H3 ASP 1 0.867 -7.619 1.585 76 HA ASP 1 HA ASP 1 -1.131 -7.346 0.148 77 HB2 ASP 1 HB3 ASP 1 0.004 -5.215 1.954 78 HB3 ASP 1 HB2 ASP 1 -1.635 -5.115 1.320 79 H ALA 2 H ALA 2 -2.295 -5.782 -1.134 80 HA ALA 2 HA ALA 2 -0.517 -4.244 -2.913 81 HB1 ALA 2 HB1 ALA 2 -1.557 -5.101 -4.691 82 HB2 ALA 2 HB2 ALA 2 -3.153 -4.834 -3.987 83 HB3 ALA 2 HB3 ALA 2 -2.242 -6.288 -3.579 84 H GLU 3 H GLU 3 -1.952 -2.555 -4.174 85 HA GLU 3 HA GLU 3 -2.506 -0.458 -2.497 86 HB2 GLU 3 HB3 GLU 3 -2.331 -0.645 -5.123 87 HB3 GLU 3 HB2 GLU 3 -4.085 -0.696 -5.018 88 HG2 GLU 3 HG3 GLU 3 -3.866 1.533 -5.191 89 HG3 GLU 3 HG2 GLU 3 -3.619 1.417 -3.450 90 H PHE 4 H PHE 4 -4.733 -2.954 -3.619 91 HA PHE 4 HA PHE 4 -7.065 -1.715 -2.571 92 HB2 PHE 4 HB3 PHE 4 -8.193 -3.812 -3.014 93 HB3 PHE 4 HB2 PHE 4 -7.136 -3.424 -4.366 94 HD1 PHE 4 HD1 PHE 4 -7.723 -5.683 -1.557 95 HD2 PHE 4 HD2 PHE 4 -5.175 -4.749 -4.835 96 HE1 PHE 4 HE1 PHE 4 -6.677 -7.902 -1.370 97 HE2 PHE 4 HE2 PHE 4 -4.123 -6.965 -4.654 98 HZ PHE 4 HZ PHE 4 -4.874 -8.546 -2.922 99 H ARG 5 H ARG 5 -4.621 -3.816 -1.255 100 HA ARG 5 HA ARG 5 -6.085 -4.567 1.089 101 HB2 ARG 5 HB3 ARG 5 -3.139 -4.591 0.437 102 HB3 ARG 5 HB2 ARG 5 -3.794 -5.194 1.952 103 HG2 ARG 5 HG3 ARG 5 -4.539 -6.240 -0.763 104 HG3 ARG 5 HG2 ARG 5 -3.317 -6.953 0.285 105 HD2 ARG 5 HD3 ARG 5 -5.098 -7.170 2.044 106 HD3 ARG 5 HD2 ARG 5 -6.270 -6.698 0.815 107 HE ARG 5 HE ARG 5 -5.034 -8.761 -0.362 108 HH11 ARG 5 HH11 ARG 5 -6.392 -8.398 2.833 109 HH12 ARG 5 HH12 ARG 5 -6.795 -10.075 2.987 110 HH21 ARG 5 HH21 ARG 5 -5.564 -10.967 -0.159 111 HH22 ARG 5 HH22 ARG 5 -6.325 -11.533 1.290 112 H HIS 6 H HIS 6 -3.631 -2.155 0.325 113 HA HIS 6 HA HIS 6 -3.495 -1.055 2.951 114 HB2 HIS 6 HB3 HIS 6 -2.733 0.303 0.365 115 HB3 HIS 6 HB2 HIS 6 -2.114 0.651 1.976 116 HD1 HIS 6 HD1 HIS 6 -0.686 -1.482 3.051 117 HD2 HIS 6 HD2 HIS 6 -1.222 -1.360 -1.066 118 HE1 HIS 6 HE1 HIS 6 1.058 -3.029 2.059 119 H HIS 7 H HIS 7 -5.222 -0.190 0.001 120 HA HIS 7 HA HIS 7 -6.521 2.042 1.360 121 HB2 HIS 7 HB3 HIS 7 -6.663 1.130 -1.522 122 HB3 HIS 7 HB2 HIS 7 -7.435 2.576 -0.876 123 HD1 HIS 7 HD1 HIS 7 -6.092 4.659 -1.173 124 HD2 HIS 7 HD2 HIS 7 -3.708 1.255 -1.097 125 HE1 HIS 7 HE1 HIS 7 -3.725 5.440 -1.595 126 H SER 8 H SER 8 -8.922 2.300 0.877 127 HA SER 8 HA SER 8 -10.238 -0.263 1.447 128 HB2 SER 8 HB3 SER 8 -10.518 1.428 3.188 129 HB3 SER 8 HB2 SER 8 -11.157 2.567 2.003 130 HG SER 8 HG SER 8 -13.028 1.607 2.100 131 H GLY 9 H GLY 9 -11.698 -1.099 0.086 132 HA2 GLY 9 HA3 GLY 9 -13.508 -0.925 -1.462 133 HA3 GLY 9 HA2 GLY 9 -12.886 0.639 -1.963 134 H TYR 10 H TYR 10 -13.611 -1.754 -3.536 135 HA TYR 10 HA TYR 10 -10.995 -2.333 -4.761 136 HB2 TYR 10 HB3 TYR 10 -12.056 -4.342 -5.718 137 HB3 TYR 10 HB2 TYR 10 -12.144 -4.335 -3.959 138 HD1 TYR 10 HD1 TYR 10 -14.275 -4.064 -2.820 139 HD2 TYR 10 HD2 TYR 10 -14.057 -4.081 -7.070 140 HE1 TYR 10 HE1 TYR 10 -16.710 -4.380 -2.938 141 HE2 TYR 10 HE2 TYR 10 -16.493 -4.396 -7.199 142 HH TYR 10 HH TYR 10 -18.472 -4.029 -5.841 143 HN1 NH2 11 HN1 NH2 11 -10.618 -1.778 -6.915 144 HN2 NH2 11 HN2 NH2 11 -11.827 -1.044 -7.944 Start of MODEL 7 1 H1 ASP 1 H1 ASP 1 -1.509 6.651 -0.723 2 H2 ASP 1 H2 ASP 1 -0.762 7.445 -2.049 3 H3 ASP 1 H3 ASP 1 -0.547 8.045 -0.456 4 HA ASP 1 HA ASP 1 1.400 6.948 -1.005 5 HB2 ASP 1 HB3 ASP 1 -0.452 5.290 0.715 6 HB3 ASP 1 HB2 ASP 1 1.279 4.986 0.598 7 H ALA 2 H ALA 2 2.532 5.122 -1.817 8 HA ALA 2 HA ALA 2 0.910 3.380 -3.561 9 HB1 ALA 2 HB1 ALA 2 2.648 5.253 -4.453 10 HB2 ALA 2 HB2 ALA 2 2.243 3.778 -5.330 11 HB3 ALA 2 HB3 ALA 2 3.705 3.845 -4.347 12 H GLU 3 H GLU 3 2.400 1.451 -4.312 13 HA GLU 3 HA GLU 3 2.739 -0.252 -2.167 14 HB2 GLU 3 HB3 GLU 3 2.589 -0.841 -4.631 15 HB3 GLU 3 HB2 GLU 3 4.304 -0.469 -4.736 16 HG2 GLU 3 HG3 GLU 3 4.251 -2.770 -4.472 17 HG3 GLU 3 HG2 GLU 3 4.594 -2.174 -2.850 18 H PHE 4 H PHE 4 4.964 2.091 -3.468 19 HA PHE 4 HA PHE 4 7.255 1.006 -2.103 20 HB2 PHE 4 HB3 PHE 4 8.443 2.962 -2.926 21 HB3 PHE 4 HB2 PHE 4 7.487 2.256 -4.223 22 HD1 PHE 4 HD1 PHE 4 7.419 4.950 -1.664 23 HD2 PHE 4 HD2 PHE 4 6.023 3.577 -5.443 24 HE1 PHE 4 HE1 PHE 4 6.365 7.136 -2.065 25 HE2 PHE 4 HE2 PHE 4 4.965 5.760 -5.849 26 HZ PHE 4 HZ PHE 4 5.135 7.544 -4.160 27 H ARG 5 H ARG 5 4.771 3.347 -1.431 28 HA ARG 5 HA ARG 5 6.177 4.514 0.802 29 HB2 ARG 5 HB3 ARG 5 4.617 5.850 -0.559 30 HB3 ARG 5 HB2 ARG 5 3.295 4.807 -0.055 31 HG2 ARG 5 HG3 ARG 5 3.290 6.873 1.204 32 HG3 ARG 5 HG2 ARG 5 3.623 5.502 2.262 33 HD2 ARG 5 HD3 ARG 5 6.016 6.013 2.165 34 HD3 ARG 5 HD2 ARG 5 5.681 7.382 1.106 35 HE ARG 5 HE ARG 5 4.183 7.670 3.459 36 HH11 ARG 5 HH11 ARG 5 7.502 7.749 2.385 37 HH12 ARG 5 HH12 ARG 5 8.005 8.860 3.615 38 HH21 ARG 5 HH21 ARG 5 4.842 9.132 5.077 39 HH22 ARG 5 HH22 ARG 5 6.497 9.644 5.144 40 H HIS 6 H HIS 6 3.563 2.195 0.302 41 HA HIS 6 HA HIS 6 2.851 1.907 3.028 42 HB2 HIS 6 HB3 HIS 6 2.572 -0.142 0.823 43 HB3 HIS 6 HB2 HIS 6 1.669 -0.095 2.332 44 HD1 HIS 6 HD1 HIS 6 0.290 2.410 2.538 45 HD2 HIS 6 HD2 HIS 6 1.156 0.818 -1.200 46 HE1 HIS 6 HE1 HIS 6 -1.300 3.516 0.912 47 H HIS 7 H HIS 7 5.096 0.202 0.921 48 HA HIS 7 HA HIS 7 5.971 -1.489 3.135 49 HB2 HIS 7 HB3 HIS 7 6.754 -1.495 0.212 50 HB3 HIS 7 HB2 HIS 7 7.290 -2.668 1.411 51 HD1 HIS 7 HD1 HIS 7 5.733 -4.622 1.886 52 HD2 HIS 7 HD2 HIS 7 3.953 -1.645 -0.405 53 HE1 HIS 7 HE1 HIS 7 3.531 -5.565 1.073 54 H SER 8 H SER 8 7.771 -1.116 4.263 55 HA SER 8 HA SER 8 9.753 0.763 3.162 56 HB2 SER 8 HB3 SER 8 8.782 0.632 6.027 57 HB3 SER 8 HB2 SER 8 10.085 1.664 5.439 58 HG SER 8 HG SER 8 8.118 2.800 5.529 59 H GLY 9 H GLY 9 11.920 0.425 3.772 60 HA2 GLY 9 HA3 GLY 9 13.204 -1.077 5.494 61 HA3 GLY 9 HA2 GLY 9 12.470 -2.352 4.533 62 H TYR 10 H TYR 10 13.410 -2.957 2.658 63 HA TYR 10 HA TYR 10 16.060 -2.061 2.123 64 HB2 TYR 10 HB3 TYR 10 14.196 -3.916 0.639 65 HB3 TYR 10 HB2 TYR 10 15.837 -3.577 0.101 66 HD1 TYR 10 HD1 TYR 10 13.784 -5.256 2.626 67 HD2 TYR 10 HD2 TYR 10 17.752 -4.437 1.326 68 HE1 TYR 10 HE1 TYR 10 14.628 -7.029 4.106 69 HE2 TYR 10 HE2 TYR 10 18.608 -6.208 2.802 70 HH TYR 10 HH TYR 10 17.987 -7.446 4.746 71 HN1 NH2 11 HN1 NH2 11 16.873 -1.044 0.133 72 HN2 NH2 11 HN2 NH2 11 15.826 0.017 -0.783 73 H1 ASP 1 H1 ASP 1 0.974 -7.954 0.223 74 H2 ASP 1 H2 ASP 1 0.619 -7.676 1.880 75 H3 ASP 1 H3 ASP 1 1.465 -6.491 0.970 76 HA ASP 1 HA ASP 1 -1.252 -7.393 0.320 77 HB2 ASP 1 HB3 ASP 1 -0.286 -5.171 2.124 78 HB3 ASP 1 HB2 ASP 1 -1.906 -5.209 1.438 79 H ALA 2 H ALA 2 -2.347 -5.777 -1.018 80 HA ALA 2 HA ALA 2 -0.436 -4.330 -2.736 81 HB1 ALA 2 HB1 ALA 2 -2.347 -6.270 -3.398 82 HB2 ALA 2 HB2 ALA 2 -1.386 -5.284 -4.500 83 HB3 ALA 2 HB3 ALA 2 -2.983 -4.736 -3.991 84 H GLU 3 H GLU 3 -1.809 -2.633 -4.097 85 HA GLU 3 HA GLU 3 -2.336 -0.486 -2.441 86 HB2 GLU 3 HB3 GLU 3 -1.888 -0.442 -4.924 87 HB3 GLU 3 HB2 GLU 3 -3.572 -0.882 -5.165 88 HG2 GLU 3 HG3 GLU 3 -3.613 1.405 -5.413 89 HG3 GLU 3 HG2 GLU 3 -4.075 1.203 -3.724 90 H PHE 4 H PHE 4 -4.566 -2.919 -3.685 91 HA PHE 4 HA PHE 4 -6.914 -1.594 -2.787 92 HB2 PHE 4 HB3 PHE 4 -8.055 -3.738 -3.206 93 HB3 PHE 4 HB2 PHE 4 -7.056 -3.243 -4.564 94 HD1 PHE 4 HD1 PHE 4 -7.499 -5.679 -1.881 95 HD2 PHE 4 HD2 PHE 4 -5.058 -4.476 -5.152 96 HE1 PHE 4 HE1 PHE 4 -6.394 -7.876 -1.863 97 HE2 PHE 4 HE2 PHE 4 -3.949 -6.670 -5.138 98 HZ PHE 4 HZ PHE 4 -4.617 -8.375 -3.492 99 H ARG 5 H ARG 5 -4.626 -3.757 -1.307 100 HA ARG 5 HA ARG 5 -6.271 -4.398 0.959 101 HB2 ARG 5 HB3 ARG 5 -3.332 -4.695 0.382 102 HB3 ARG 5 HB2 ARG 5 -4.022 -5.124 1.940 103 HG2 ARG 5 HG3 ARG 5 -4.752 -6.312 -0.718 104 HG3 ARG 5 HG2 ARG 5 -3.770 -7.073 0.533 105 HD2 ARG 5 HD3 ARG 5 -5.748 -6.836 2.074 106 HD3 ARG 5 HD2 ARG 5 -6.692 -6.354 0.667 107 HE ARG 5 HE ARG 5 -6.704 -8.540 -0.051 108 HH11 ARG 5 HH11 ARG 5 -4.438 -8.196 2.584 109 HH12 ARG 5 HH12 ARG 5 -4.231 -9.902 2.790 110 HH21 ARG 5 HH21 ARG 5 -6.432 -10.781 0.222 111 HH22 ARG 5 HH22 ARG 5 -5.361 -11.370 1.450 112 H HIS 6 H HIS 6 -3.629 -2.168 0.291 113 HA HIS 6 HA HIS 6 -3.450 -1.087 2.906 114 HB2 HIS 6 HB3 HIS 6 -2.712 0.302 0.328 115 HB3 HIS 6 HB2 HIS 6 -2.075 0.633 1.935 116 HD1 HIS 6 HD1 HIS 6 -0.840 -1.750 2.972 117 HD2 HIS 6 HD2 HIS 6 -1.010 -1.100 -1.127 118 HE1 HIS 6 HE1 HIS 6 0.972 -3.194 1.943 119 H HIS 7 H HIS 7 -5.239 -0.157 0.023 120 HA HIS 7 HA HIS 7 -6.417 2.122 1.409 121 HB2 HIS 7 HB3 HIS 7 -6.671 1.158 -1.445 122 HB3 HIS 7 HB2 HIS 7 -7.452 2.602 -0.807 123 HD1 HIS 7 HD1 HIS 7 -6.132 4.716 -1.042 124 HD2 HIS 7 HD2 HIS 7 -3.730 1.328 -1.219 125 HE1 HIS 7 HE1 HIS 7 -3.793 5.526 -1.568 126 H SER 8 H SER 8 -8.000 1.575 2.766 127 HA SER 8 HA SER 8 -10.456 0.563 1.763 128 HB2 SER 8 HB3 SER 8 -9.292 -1.588 1.931 129 HB3 SER 8 HB2 SER 8 -8.896 -1.256 3.617 130 HG SER 8 HG SER 8 -10.735 -2.172 4.031 131 H GLY 9 H GLY 9 -12.141 1.096 3.094 132 HA2 GLY 9 HA3 GLY 9 -12.428 1.288 5.736 133 HA3 GLY 9 HA2 GLY 9 -11.452 2.713 5.416 134 H TYR 10 H TYR 10 -13.481 3.634 6.449 135 HA TYR 10 HA TYR 10 -15.848 3.767 4.841 136 HB2 TYR 10 HB3 TYR 10 -16.644 5.370 6.507 137 HB3 TYR 10 HB2 TYR 10 -15.938 3.962 7.294 138 HD1 TYR 10 HD1 TYR 10 -13.855 4.144 8.534 139 HD2 TYR 10 HD2 TYR 10 -15.566 7.543 6.632 140 HE1 TYR 10 HE1 TYR 10 -12.371 5.610 9.835 141 HE2 TYR 10 HE2 TYR 10 -14.087 9.019 7.927 142 HH TYR 10 HH TYR 10 -11.880 8.852 9.096 143 HN1 NH2 11 HN1 NH2 11 -13.336 6.233 5.731 144 HN2 NH2 11 HN2 NH2 11 -13.621 7.240 4.329 Start of MODEL 8 1 H1 ASP 1 H1 ASP 1 -1.605 6.392 -0.919 2 H2 ASP 1 H2 ASP 1 -0.938 7.328 -2.195 3 H3 ASP 1 H3 ASP 1 -0.811 7.870 -0.571 4 HA ASP 1 HA ASP 1 1.253 7.004 -1.265 5 HB2 ASP 1 HB3 ASP 1 -0.285 5.192 0.611 6 HB3 ASP 1 HB2 ASP 1 1.471 5.228 0.480 7 H ALA 2 H ALA 2 2.524 5.133 -1.904 8 HA ALA 2 HA ALA 2 0.996 3.255 -3.590 9 HB1 ALA 2 HB1 ALA 2 2.220 3.839 -5.349 10 HB2 ALA 2 HB2 ALA 2 3.715 3.530 -4.467 11 HB3 ALA 2 HB3 ALA 2 2.947 5.115 -4.372 12 H GLU 3 H GLU 3 2.596 1.350 -4.219 13 HA GLU 3 HA GLU 3 2.884 -0.267 -1.999 14 HB2 GLU 3 HB3 GLU 3 2.975 -0.803 -4.558 15 HB3 GLU 3 HB2 GLU 3 4.710 -0.612 -4.350 16 HG2 GLU 3 HG3 GLU 3 4.283 -2.909 -4.136 17 HG3 GLU 3 HG2 GLU 3 4.546 -2.318 -2.496 18 H PHE 4 H PHE 4 5.268 1.854 -3.506 19 HA PHE 4 HA PHE 4 7.463 1.016 -1.917 20 HB2 PHE 4 HB3 PHE 4 8.579 3.036 -2.729 21 HB3 PHE 4 HB2 PHE 4 7.746 2.224 -4.051 22 HD1 PHE 4 HD1 PHE 4 7.583 5.083 -1.724 23 HD2 PHE 4 HD2 PHE 4 6.033 3.303 -5.263 24 HE1 PHE 4 HE1 PHE 4 6.405 7.176 -2.254 25 HE2 PHE 4 HE2 PHE 4 4.851 5.393 -5.801 26 HZ PHE 4 HZ PHE 4 5.035 7.333 -4.296 27 H ARG 5 H ARG 5 4.938 3.401 -1.535 28 HA ARG 5 HA ARG 5 6.103 4.676 0.747 29 HB2 ARG 5 HB3 ARG 5 4.438 5.708 -0.860 30 HB3 ARG 5 HB2 ARG 5 3.207 4.723 -0.087 31 HG2 ARG 5 HG3 ARG 5 2.968 6.216 1.527 32 HG3 ARG 5 HG2 ARG 5 4.684 6.120 1.917 33 HD2 ARG 5 HD3 ARG 5 5.226 7.924 0.602 34 HD3 ARG 5 HD2 ARG 5 3.843 7.694 -0.466 35 HE ARG 5 HE ARG 5 2.842 8.387 2.028 36 HH11 ARG 5 HH11 ARG 5 4.827 9.819 -0.460 37 HH12 ARG 5 HH12 ARG 5 4.345 11.441 -0.085 38 HH21 ARG 5 HH21 ARG 5 2.207 10.519 2.521 39 HH22 ARG 5 HH22 ARG 5 2.860 11.838 1.607 40 H HIS 6 H HIS 6 3.645 2.200 0.220 41 HA HIS 6 HA HIS 6 2.920 1.922 2.961 42 HB2 HIS 6 HB3 HIS 6 2.645 -0.094 0.723 43 HB3 HIS 6 HB2 HIS 6 1.779 -0.115 2.256 44 HD1 HIS 6 HD1 HIS 6 0.358 2.371 2.555 45 HD2 HIS 6 HD2 HIS 6 1.129 0.843 -1.228 46 HE1 HIS 6 HE1 HIS 6 -1.309 3.460 0.996 47 H HIS 7 H HIS 7 5.071 0.142 0.801 48 HA HIS 7 HA HIS 7 5.997 -1.536 2.989 49 HB2 HIS 7 HB3 HIS 7 6.728 -1.520 0.054 50 HB3 HIS 7 HB2 HIS 7 7.273 -2.711 1.232 51 HD1 HIS 7 HD1 HIS 7 5.676 -4.630 1.763 52 HD2 HIS 7 HD2 HIS 7 3.943 -1.651 -0.563 53 HE1 HIS 7 HE1 HIS 7 3.449 -5.537 0.982 54 H SER 8 H SER 8 8.226 -1.756 3.513 55 HA SER 8 HA SER 8 9.947 0.492 2.740 56 HB2 SER 8 HB3 SER 8 10.603 0.912 5.021 57 HB3 SER 8 HB2 SER 8 8.842 0.965 4.949 58 HG SER 8 HG SER 8 8.842 -0.555 6.382 59 H GLY 9 H GLY 9 12.239 0.107 3.178 60 HA2 GLY 9 HA3 GLY 9 14.133 -1.188 3.079 61 HA3 GLY 9 HA2 GLY 9 13.258 -2.372 4.037 62 H TYR 10 H TYR 10 13.809 -4.227 3.016 63 HA TYR 10 HA TYR 10 13.478 -4.380 0.110 64 HB2 TYR 10 HB3 TYR 10 14.719 -6.344 2.048 65 HB3 TYR 10 HB2 TYR 10 14.653 -6.546 0.301 66 HD1 TYR 10 HD1 TYR 10 16.240 -4.746 3.064 67 HD2 TYR 10 HD2 TYR 10 16.083 -5.232 -1.160 68 HE1 TYR 10 HE1 TYR 10 18.364 -3.525 2.851 69 HE2 TYR 10 HE2 TYR 10 18.207 -4.012 -1.385 70 HH TYR 10 HH TYR 10 19.603 -2.261 1.195 71 HN1 NH2 11 HN1 NH2 11 11.726 -5.388 -0.827 72 HN2 NH2 11 HN2 NH2 11 10.607 -6.419 0.036 73 H1 ASP 1 H1 ASP 1 1.652 -6.565 0.441 74 H2 ASP 1 H2 ASP 1 0.788 -7.984 0.012 75 H3 ASP 1 H3 ASP 1 0.883 -7.498 1.656 76 HA ASP 1 HA ASP 1 -1.241 -7.046 0.461 77 HB2 ASP 1 HB3 ASP 1 0.376 -4.895 1.841 78 HB3 ASP 1 HB2 ASP 1 -1.351 -4.750 1.520 79 H ALA 2 H ALA 2 -2.345 -5.584 -0.909 80 HA ALA 2 HA ALA 2 -0.612 -4.261 -2.896 81 HB1 ALA 2 HB1 ALA 2 -1.629 -5.438 -4.482 82 HB2 ALA 2 HB2 ALA 2 -3.185 -4.762 -3.998 83 HB3 ALA 2 HB3 ALA 2 -2.604 -6.253 -3.258 84 H GLU 3 H GLU 3 -1.904 -2.528 -4.150 85 HA GLU 3 HA GLU 3 -2.476 -0.407 -2.504 86 HB2 GLU 3 HB3 GLU 3 -2.128 -0.485 -5.062 87 HB3 GLU 3 HB2 GLU 3 -3.867 -0.727 -5.150 88 HG2 GLU 3 HG3 GLU 3 -3.533 1.571 -5.442 89 HG3 GLU 3 HG2 GLU 3 -4.095 1.386 -3.780 90 H PHE 4 H PHE 4 -4.660 -2.898 -3.669 91 HA PHE 4 HA PHE 4 -7.046 -1.642 -2.754 92 HB2 PHE 4 HB3 PHE 4 -8.113 -3.807 -3.166 93 HB3 PHE 4 HB2 PHE 4 -7.077 -3.355 -4.515 94 HD1 PHE 4 HD1 PHE 4 -7.158 -5.421 -1.432 95 HD2 PHE 4 HD2 PHE 4 -5.438 -4.814 -5.277 96 HE1 PHE 4 HE1 PHE 4 -5.993 -7.581 -1.248 97 HE2 PHE 4 HE2 PHE 4 -4.270 -6.971 -5.099 98 HZ PHE 4 HZ PHE 4 -4.547 -8.358 -3.083 99 H ARG 5 H ARG 5 -4.683 -3.782 -1.327 100 HA ARG 5 HA ARG 5 -6.264 -4.442 0.967 101 HB2 ARG 5 HB3 ARG 5 -4.379 -5.840 0.057 102 HB3 ARG 5 HB2 ARG 5 -3.265 -4.627 0.673 103 HG2 ARG 5 HG3 ARG 5 -3.217 -6.052 2.423 104 HG3 ARG 5 HG2 ARG 5 -4.612 -5.092 2.914 105 HD2 ARG 5 HD3 ARG 5 -6.038 -6.803 2.630 106 HD3 ARG 5 HD2 ARG 5 -5.258 -7.329 1.140 107 HE ARG 5 HE ARG 5 -4.762 -8.306 3.800 108 HH11 ARG 5 HH11 ARG 5 -3.455 -7.959 0.583 109 HH12 ARG 5 HH12 ARG 5 -2.353 -9.283 0.753 110 HH21 ARG 5 HH21 ARG 5 -3.311 -10.047 4.026 111 HH22 ARG 5 HH22 ARG 5 -2.270 -10.468 2.706 112 H HIS 6 H HIS 6 -3.684 -2.144 0.250 113 HA HIS 6 HA HIS 6 -3.481 -1.103 2.894 114 HB2 HIS 6 HB3 HIS 6 -2.752 0.296 0.317 115 HB3 HIS 6 HB2 HIS 6 -2.116 0.631 1.925 116 HD1 HIS 6 HD1 HIS 6 -0.694 -1.536 2.966 117 HD2 HIS 6 HD2 HIS 6 -1.227 -1.312 -1.146 118 HE1 HIS 6 HE1 HIS 6 1.062 -3.045 1.938 119 H HIS 7 H HIS 7 -5.234 -0.142 -0.006 120 HA HIS 7 HA HIS 7 -6.466 2.101 1.379 121 HB2 HIS 7 HB3 HIS 7 -6.712 1.140 -1.478 122 HB3 HIS 7 HB2 HIS 7 -7.477 2.589 -0.836 123 HD1 HIS 7 HD1 HIS 7 -6.161 4.681 -1.189 124 HD2 HIS 7 HD2 HIS 7 -3.747 1.296 -1.171 125 HE1 HIS 7 HE1 HIS 7 -3.817 5.474 -1.712 126 H SER 8 H SER 8 -8.781 2.367 1.426 127 HA SER 8 HA SER 8 -10.138 -0.181 1.882 128 HB2 SER 8 HB3 SER 8 -10.117 1.687 3.615 129 HB3 SER 8 HB2 SER 8 -11.196 2.571 2.536 130 HG SER 8 HG SER 8 -12.752 1.066 2.841 131 H GLY 9 H GLY 9 -11.494 -0.993 0.435 132 HA2 GLY 9 HA3 GLY 9 -13.349 0.629 -1.016 133 HA3 GLY 9 HA2 GLY 9 -12.043 0.059 -2.046 134 H TYR 10 H TYR 10 -14.994 -0.723 -0.511 135 HA TYR 10 HA TYR 10 -14.749 -3.577 -0.767 136 HB2 TYR 10 HB3 TYR 10 -17.118 -3.619 -0.116 137 HB3 TYR 10 HB2 TYR 10 -16.178 -2.597 0.967 138 HD1 TYR 10 HD1 TYR 10 -16.493 -0.186 0.986 139 HD2 TYR 10 HD2 TYR 10 -18.762 -2.660 -1.627 140 HE1 TYR 10 HE1 TYR 10 -18.046 1.677 0.582 141 HE2 TYR 10 HE2 TYR 10 -20.321 -0.805 -2.039 142 HH TYR 10 HH TYR 10 -19.859 2.087 -1.750 143 HN1 NH2 11 HN1 NH2 11 -16.116 -0.923 -2.728 144 HN2 NH2 11 HN2 NH2 11 -16.562 -1.929 -4.088 Start of MODEL 9 1 H1 ASP 1 H1 ASP 1 -1.464 6.661 -0.811 2 H2 ASP 1 H2 ASP 1 -0.775 7.316 -2.240 3 H3 ASP 1 H3 ASP 1 -0.489 8.070 -0.725 4 HA ASP 1 HA ASP 1 1.432 6.936 -1.163 5 HB2 ASP 1 HB3 ASP 1 -0.357 5.196 0.556 6 HB3 ASP 1 HB2 ASP 1 1.405 5.141 0.551 7 H ALA 2 H ALA 2 2.581 5.097 -1.927 8 HA ALA 2 HA ALA 2 0.972 3.298 -3.625 9 HB1 ALA 2 HB1 ALA 2 3.729 4.386 -4.173 10 HB2 ALA 2 HB2 ALA 2 2.238 4.883 -4.972 11 HB3 ALA 2 HB3 ALA 2 2.853 3.245 -5.190 12 H GLU 3 H GLU 3 2.600 1.414 -4.352 13 HA GLU 3 HA GLU 3 2.855 -0.287 -2.181 14 HB2 GLU 3 HB3 GLU 3 2.873 -0.796 -4.717 15 HB3 GLU 3 HB2 GLU 3 4.609 -0.550 -4.607 16 HG2 GLU 3 HG3 GLU 3 4.258 -2.866 -4.420 17 HG3 GLU 3 HG2 GLU 3 4.625 -2.295 -2.793 18 H PHE 4 H PHE 4 5.128 2.050 -3.445 19 HA PHE 4 HA PHE 4 7.348 1.022 -1.936 20 HB2 PHE 4 HB3 PHE 4 8.594 2.894 -2.768 21 HB3 PHE 4 HB2 PHE 4 7.605 2.284 -4.087 22 HD1 PHE 4 HD1 PHE 4 7.893 4.969 -1.569 23 HD2 PHE 4 HD2 PHE 4 6.016 3.658 -5.156 24 HE1 PHE 4 HE1 PHE 4 6.981 7.227 -1.913 25 HE2 PHE 4 HE2 PHE 4 5.102 5.915 -5.507 26 HZ PHE 4 HZ PHE 4 5.585 7.704 -3.884 27 H ARG 5 H ARG 5 4.790 3.307 -1.416 28 HA ARG 5 HA ARG 5 6.054 4.545 0.866 29 HB2 ARG 5 HB3 ARG 5 4.513 5.806 -0.592 30 HB3 ARG 5 HB2 ARG 5 3.203 4.732 -0.117 31 HG2 ARG 5 HG3 ARG 5 2.819 5.871 1.748 32 HG3 ARG 5 HG2 ARG 5 4.529 5.883 2.182 33 HD2 ARG 5 HD3 ARG 5 3.647 7.663 -0.021 34 HD3 ARG 5 HD2 ARG 5 3.190 8.110 1.621 35 HE ARG 5 HE ARG 5 5.653 7.924 2.121 36 HH11 ARG 5 HH11 ARG 5 4.486 8.764 -1.070 37 HH12 ARG 5 HH12 ARG 5 5.931 9.611 -1.502 38 HH21 ARG 5 HH21 ARG 5 7.542 9.039 1.542 39 HH22 ARG 5 HH22 ARG 5 7.663 9.768 -0.025 40 H HIS 6 H HIS 6 3.527 2.150 0.282 41 HA HIS 6 HA HIS 6 2.743 1.869 2.998 42 HB2 HIS 6 HB3 HIS 6 2.506 -0.155 0.764 43 HB3 HIS 6 HB2 HIS 6 1.599 -0.157 2.273 44 HD1 HIS 6 HD1 HIS 6 0.169 2.301 2.541 45 HD2 HIS 6 HD2 HIS 6 1.100 0.857 -1.240 46 HE1 HIS 6 HE1 HIS 6 -1.420 3.442 0.937 47 H HIS 7 H HIS 7 5.067 0.214 0.947 48 HA HIS 7 HA HIS 7 5.875 -1.512 3.158 49 HB2 HIS 7 HB3 HIS 7 6.760 -1.456 0.266 50 HB3 HIS 7 HB2 HIS 7 7.261 -2.650 1.460 51 HD1 HIS 7 HD1 HIS 7 5.727 -4.642 1.791 52 HD2 HIS 7 HD2 HIS 7 3.954 -1.587 -0.404 53 HE1 HIS 7 HE1 HIS 7 3.547 -5.569 0.904 54 H SER 8 H SER 8 7.429 -0.873 4.484 55 HA SER 8 HA SER 8 9.443 1.030 3.490 56 HB2 SER 8 HB3 SER 8 8.420 0.576 6.302 57 HB3 SER 8 HB2 SER 8 9.750 1.658 5.889 58 HG SER 8 HG SER 8 7.739 2.756 6.044 59 H GLY 9 H GLY 9 11.622 0.718 4.009 60 HA2 GLY 9 HA3 GLY 9 13.277 -0.573 5.309 61 HA3 GLY 9 HA2 GLY 9 12.275 -1.986 5.010 62 H TYR 10 H TYR 10 13.173 0.543 2.709 63 HA TYR 10 HA TYR 10 14.244 0.462 0.705 64 HB2 TYR 10 HB3 TYR 10 15.819 -1.681 2.145 65 HB3 TYR 10 HB2 TYR 10 16.272 -1.000 0.586 66 HD1 TYR 10 HD1 TYR 10 15.310 0.229 3.988 67 HD2 TYR 10 HD2 TYR 10 17.873 0.654 0.618 68 HE1 TYR 10 HE1 TYR 10 16.511 2.042 5.136 69 HE2 TYR 10 HE2 TYR 10 19.082 2.466 1.758 70 HH TYR 10 HH TYR 10 18.469 4.186 3.644 71 HN1 NH2 11 HN1 NH2 11 14.645 -3.051 1.374 72 HN2 NH2 11 HN2 NH2 11 13.614 -3.580 0.063 73 H1 ASP 1 H1 ASP 1 1.269 -7.686 -0.169 74 H2 ASP 1 H2 ASP 1 0.821 -7.839 1.481 75 H3 ASP 1 H3 ASP 1 1.601 -6.413 0.929 76 HA ASP 1 HA ASP 1 -1.076 -7.371 0.172 77 HB2 ASP 1 HB3 ASP 1 -0.013 -5.255 2.024 78 HB3 ASP 1 HB2 ASP 1 -1.612 -5.097 1.307 79 H ALA 2 H ALA 2 -2.274 -5.770 -1.085 80 HA ALA 2 HA ALA 2 -0.501 -4.283 -2.908 81 HB1 ALA 2 HB1 ALA 2 -3.127 -4.712 -3.991 82 HB2 ALA 2 HB2 ALA 2 -2.426 -6.242 -3.460 83 HB3 ALA 2 HB3 ALA 2 -1.560 -5.228 -4.615 84 H GLU 3 H GLU 3 -1.934 -2.564 -4.149 85 HA GLU 3 HA GLU 3 -2.389 -0.450 -2.435 86 HB2 GLU 3 HB3 GLU 3 -2.107 -0.430 -4.974 87 HB3 GLU 3 HB2 GLU 3 -3.829 -0.767 -5.062 88 HG2 GLU 3 HG3 GLU 3 -3.711 1.534 -5.293 89 HG3 GLU 3 HG2 GLU 3 -4.110 1.315 -3.591 90 H PHE 4 H PHE 4 -4.669 -2.878 -3.587 91 HA PHE 4 HA PHE 4 -6.981 -1.590 -2.548 92 HB2 PHE 4 HB3 PHE 4 -8.149 -3.660 -3.004 93 HB3 PHE 4 HB2 PHE 4 -7.072 -3.295 -4.346 94 HD1 PHE 4 HD1 PHE 4 -7.737 -5.537 -1.543 95 HD2 PHE 4 HD2 PHE 4 -5.137 -4.667 -4.795 96 HE1 PHE 4 HE1 PHE 4 -6.745 -7.780 -1.344 97 HE2 PHE 4 HE2 PHE 4 -4.138 -6.907 -4.602 98 HZ PHE 4 HZ PHE 4 -4.944 -8.468 -2.875 99 H ARG 5 H ARG 5 -4.583 -3.744 -1.224 100 HA ARG 5 HA ARG 5 -6.074 -4.459 1.115 101 HB2 ARG 5 HB3 ARG 5 -3.122 -4.562 0.495 102 HB3 ARG 5 HB2 ARG 5 -3.823 -5.175 1.984 103 HG2 ARG 5 HG3 ARG 5 -4.551 -6.151 -0.763 104 HG3 ARG 5 HG2 ARG 5 -3.353 -6.911 0.282 105 HD2 ARG 5 HD3 ARG 5 -5.156 -7.133 2.018 106 HD3 ARG 5 HD2 ARG 5 -6.308 -6.611 0.788 107 HE ARG 5 HE ARG 5 -4.814 -8.763 -0.217 108 HH11 ARG 5 HH11 ARG 5 -7.243 -8.099 2.198 109 HH12 ARG 5 HH12 ARG 5 -7.923 -9.691 2.131 110 HH21 ARG 5 HH21 ARG 5 -5.705 -10.857 -0.305 111 HH22 ARG 5 HH22 ARG 5 -7.050 -11.256 0.711 112 H HIS 6 H HIS 6 -3.566 -2.109 0.342 113 HA HIS 6 HA HIS 6 -3.382 -1.012 2.965 114 HB2 HIS 6 HB3 HIS 6 -2.638 0.370 0.390 115 HB3 HIS 6 HB2 HIS 6 -1.967 0.651 1.992 116 HD1 HIS 6 HD1 HIS 6 -0.737 -1.744 2.958 117 HD2 HIS 6 HD2 HIS 6 -1.034 -1.091 -1.133 118 HE1 HIS 6 HE1 HIS 6 1.001 -3.232 1.869 119 H HIS 7 H HIS 7 -5.143 -0.131 0.043 120 HA HIS 7 HA HIS 7 -6.339 2.173 1.355 121 HB2 HIS 7 HB3 HIS 7 -6.608 1.082 -1.451 122 HB3 HIS 7 HB2 HIS 7 -7.431 2.524 -0.870 123 HD1 HIS 7 HD1 HIS 7 -6.201 4.659 -1.287 124 HD2 HIS 7 HD2 HIS 7 -3.661 1.371 -1.203 125 HE1 HIS 7 HE1 HIS 7 -3.899 5.522 -1.875 126 H SER 8 H SER 8 -8.457 2.357 1.932 127 HA SER 8 HA SER 8 -9.999 -0.143 1.964 128 HB2 SER 8 HB3 SER 8 -9.554 0.799 4.172 129 HB3 SER 8 HB2 SER 8 -10.261 2.339 3.680 130 HG SER 8 HG SER 8 -12.257 1.312 3.482 131 H GLY 9 H GLY 9 -11.630 -0.328 0.585 132 HA2 GLY 9 HA3 GLY 9 -13.013 2.138 -0.277 133 HA3 GLY 9 HA2 GLY 9 -12.627 0.841 -1.398 134 H TYR 10 H TYR 10 -13.590 -0.094 1.769 135 HA TYR 10 HA TYR 10 -15.991 -1.301 0.694 136 HB2 TYR 10 HB3 TYR 10 -14.822 -1.381 3.485 137 HB3 TYR 10 HB2 TYR 10 -16.188 -2.340 2.928 138 HD1 TYR 10 HD1 TYR 10 -12.568 -1.969 2.908 139 HD2 TYR 10 HD2 TYR 10 -15.843 -4.166 1.312 140 HE1 TYR 10 HE1 TYR 10 -11.016 -3.723 2.153 141 HE2 TYR 10 HE2 TYR 10 -14.302 -5.925 0.552 142 HH TYR 10 HH TYR 10 -11.555 -6.541 1.595 143 HN1 NH2 11 HN1 NH2 11 -15.492 0.547 3.778 144 HN2 NH2 11 HN2 NH2 11 -16.987 1.446 3.649 Start of MODEL 10 1 H1 ASP 1 H1 ASP 1 -0.872 7.735 -0.406 2 H2 ASP 1 H2 ASP 1 -1.590 6.391 -1.196 3 H3 ASP 1 H3 ASP 1 -0.799 7.606 -2.114 4 HA ASP 1 HA ASP 1 1.278 7.007 -1.335 5 HB2 ASP 1 HB3 ASP 1 -0.292 5.330 0.628 6 HB3 ASP 1 HB2 ASP 1 1.441 5.137 0.381 7 H ALA 2 H ALA 2 2.493 5.067 -1.931 8 HA ALA 2 HA ALA 2 0.900 3.198 -3.564 9 HB1 ALA 2 HB1 ALA 2 2.458 5.027 -4.684 10 HB2 ALA 2 HB2 ALA 2 2.297 3.401 -5.351 11 HB3 ALA 2 HB3 ALA 2 3.693 3.811 -4.354 12 H GLU 3 H GLU 3 2.508 1.300 -4.233 13 HA GLU 3 HA GLU 3 2.876 -0.279 -1.992 14 HB2 GLU 3 HB3 GLU 3 2.812 -0.931 -4.485 15 HB3 GLU 3 HB2 GLU 3 4.544 -0.624 -4.471 16 HG2 GLU 3 HG3 GLU 3 4.448 -2.888 -4.091 17 HG3 GLU 3 HG2 GLU 3 4.563 -2.246 -2.453 18 H PHE 4 H PHE 4 5.155 1.881 -3.584 19 HA PHE 4 HA PHE 4 7.432 1.023 -2.115 20 HB2 PHE 4 HB3 PHE 4 8.540 2.988 -3.008 21 HB3 PHE 4 HB2 PHE 4 7.592 2.221 -4.275 22 HD1 PHE 4 HD1 PHE 4 7.561 5.014 -1.838 23 HD2 PHE 4 HD2 PHE 4 5.983 3.426 -5.456 24 HE1 PHE 4 HE1 PHE 4 6.441 7.158 -2.286 25 HE2 PHE 4 HE2 PHE 4 4.859 5.567 -5.912 26 HZ PHE 4 HZ PHE 4 5.089 7.437 -4.325 27 H ARG 5 H ARG 5 4.889 3.333 -1.524 28 HA ARG 5 HA ARG 5 6.262 4.550 0.706 29 HB2 ARG 5 HB3 ARG 5 4.672 5.781 -0.812 30 HB3 ARG 5 HB2 ARG 5 3.365 4.860 -0.078 31 HG2 ARG 5 HG3 ARG 5 3.327 6.835 1.109 32 HG3 ARG 5 HG2 ARG 5 4.282 5.780 2.153 33 HD2 ARG 5 HD3 ARG 5 5.738 7.496 2.155 34 HD3 ARG 5 HD2 ARG 5 6.219 6.847 0.588 35 HE ARG 5 HE ARG 5 5.193 8.633 -0.452 36 HH11 ARG 5 HH11 ARG 5 4.430 8.652 2.957 37 HH12 ARG 5 HH12 ARG 5 3.767 10.250 2.924 38 HH21 ARG 5 HH21 ARG 5 4.317 10.732 -0.491 39 HH22 ARG 5 HH22 ARG 5 3.701 11.430 0.968 40 H HIS 6 H HIS 6 3.672 2.208 0.200 41 HA HIS 6 HA HIS 6 2.905 2.008 2.931 42 HB2 HIS 6 HB3 HIS 6 2.608 -0.054 0.736 43 HB3 HIS 6 HB2 HIS 6 1.737 -0.036 2.264 44 HD1 HIS 6 HD1 HIS 6 0.411 2.532 2.509 45 HD2 HIS 6 HD2 HIS 6 1.066 0.831 -1.221 46 HE1 HIS 6 HE1 HIS 6 -1.250 3.611 0.937 47 H HIS 7 H HIS 7 5.059 0.121 0.870 48 HA HIS 7 HA HIS 7 5.871 -1.558 3.089 49 HB2 HIS 7 HB3 HIS 7 6.790 -1.497 0.208 50 HB3 HIS 7 HB2 HIS 7 7.255 -2.709 1.398 51 HD1 HIS 7 HD1 HIS 7 5.705 -4.689 1.658 52 HD2 HIS 7 HD2 HIS 7 3.963 -1.555 -0.447 53 HE1 HIS 7 HE1 HIS 7 3.510 -5.564 0.756 54 H SER 8 H SER 8 7.832 -1.538 4.088 55 HA SER 8 HA SER 8 9.639 0.687 3.398 56 HB2 SER 8 HB3 SER 8 8.580 1.188 5.501 57 HB3 SER 8 HB2 SER 8 8.920 -0.429 6.116 58 HG SER 8 HG SER 8 11.022 0.077 6.337 59 H GLY 9 H GLY 9 11.700 0.193 2.979 60 HA2 GLY 9 HA3 GLY 9 13.696 -0.970 2.965 61 HA3 GLY 9 HA2 GLY 9 13.020 -2.064 4.161 62 H TYR 10 H TYR 10 14.585 -3.140 2.267 63 HA TYR 10 HA TYR 10 12.723 -4.855 0.861 64 HB2 TYR 10 HB3 TYR 10 14.233 -4.547 -1.265 65 HB3 TYR 10 HB2 TYR 10 12.908 -3.433 -0.953 66 HD1 TYR 10 HD1 TYR 10 16.332 -3.580 0.524 67 HD2 TYR 10 HD2 TYR 10 13.556 -1.391 -1.842 68 HE1 TYR 10 HE1 TYR 10 17.907 -1.693 0.434 69 HE2 TYR 10 HE2 TYR 10 15.123 0.503 -1.939 70 HH TYR 10 HH TYR 10 17.000 1.402 -0.793 71 HN1 NH2 11 HN1 NH2 11 14.397 -6.380 -0.705 72 HN2 NH2 11 HN2 NH2 11 15.663 -7.082 0.276 73 H1 ASP 1 H1 ASP 1 1.339 -6.508 1.408 74 H2 ASP 1 H2 ASP 1 1.269 -7.475 -0.009 75 H3 ASP 1 H3 ASP 1 0.588 -8.047 1.459 76 HA ASP 1 HA ASP 1 -1.217 -7.376 0.283 77 HB2 ASP 1 HB3 ASP 1 -0.237 -5.144 2.069 78 HB3 ASP 1 HB2 ASP 1 -1.865 -5.192 1.406 79 H ALA 2 H ALA 2 -2.350 -5.708 -0.996 80 HA ALA 2 HA ALA 2 -0.470 -4.248 -2.740 81 HB1 ALA 2 HB1 ALA 2 -1.924 -6.286 -3.587 82 HB2 ALA 2 HB2 ALA 2 -1.625 -4.875 -4.604 83 HB3 ALA 2 HB3 ALA 2 -3.154 -5.032 -3.739 84 H GLU 3 H GLU 3 -1.899 -2.594 -4.110 85 HA GLU 3 HA GLU 3 -2.460 -0.447 -2.480 86 HB2 GLU 3 HB3 GLU 3 -2.112 -0.526 -5.020 87 HB3 GLU 3 HB2 GLU 3 -3.839 -0.848 -5.124 88 HG2 GLU 3 HG3 GLU 3 -3.640 1.452 -5.438 89 HG3 GLU 3 HG2 GLU 3 -4.157 1.273 -3.761 90 H PHE 4 H PHE 4 -4.688 -2.924 -3.659 91 HA PHE 4 HA PHE 4 -7.028 -1.632 -2.689 92 HB2 PHE 4 HB3 PHE 4 -8.194 -3.679 -3.189 93 HB3 PHE 4 HB2 PHE 4 -7.042 -3.364 -4.482 94 HD1 PHE 4 HD1 PHE 4 -7.897 -5.538 -1.674 95 HD2 PHE 4 HD2 PHE 4 -5.119 -4.786 -4.807 96 HE1 PHE 4 HE1 PHE 4 -6.968 -7.799 -1.389 97 HE2 PHE 4 HE2 PHE 4 -4.184 -7.044 -4.527 98 HZ PHE 4 HZ PHE 4 -5.109 -8.555 -2.817 99 H ARG 5 H ARG 5 -4.659 -3.749 -1.284 100 HA ARG 5 HA ARG 5 -6.212 -4.429 1.033 101 HB2 ARG 5 HB3 ARG 5 -3.270 -4.637 0.405 102 HB3 ARG 5 HB2 ARG 5 -3.967 -5.181 1.925 103 HG2 ARG 5 HG3 ARG 5 -4.728 -6.215 -0.789 104 HG3 ARG 5 HG2 ARG 5 -3.598 -6.997 0.312 105 HD2 ARG 5 HD3 ARG 5 -6.456 -6.365 1.025 106 HD3 ARG 5 HD2 ARG 5 -5.939 -7.912 0.361 107 HE ARG 5 HE ARG 5 -5.446 -6.901 3.035 108 HH11 ARG 5 HH11 ARG 5 -4.669 -9.309 0.627 109 HH12 ARG 5 HH12 ARG 5 -4.030 -10.431 1.779 110 HH21 ARG 5 HH21 ARG 5 -4.599 -8.376 4.546 111 HH22 ARG 5 HH22 ARG 5 -3.989 -9.903 4.002 112 H HIS 6 H HIS 6 -3.637 -2.147 0.268 113 HA HIS 6 HA HIS 6 -3.400 -1.061 2.880 114 HB2 HIS 6 HB3 HIS 6 -2.721 0.329 0.288 115 HB3 HIS 6 HB2 HIS 6 -2.034 0.639 1.878 116 HD1 HIS 6 HD1 HIS 6 -0.822 -1.802 2.848 117 HD2 HIS 6 HD2 HIS 6 -1.039 -1.037 -1.229 118 HE1 HIS 6 HE1 HIS 6 0.956 -3.241 1.756 119 H HIS 7 H HIS 7 -5.250 -0.166 0.024 120 HA HIS 7 HA HIS 7 -6.445 2.094 1.439 121 HB2 HIS 7 HB3 HIS 7 -6.701 1.173 -1.432 122 HB3 HIS 7 HB2 HIS 7 -7.482 2.603 -0.766 123 HD1 HIS 7 HD1 HIS 7 -6.169 4.727 -0.976 124 HD2 HIS 7 HD2 HIS 7 -3.761 1.351 -1.244 125 HE1 HIS 7 HE1 HIS 7 -3.843 5.553 -1.526 126 H SER 8 H SER 8 -8.378 1.990 2.373 127 HA SER 8 HA SER 8 -9.885 -0.462 2.288 128 HB2 SER 8 HB3 SER 8 -9.554 0.954 4.360 129 HB3 SER 8 HB2 SER 8 -10.672 2.119 3.650 130 HG SER 8 HG SER 8 -12.250 0.470 3.621 131 H GLY 9 H GLY 9 -11.857 -0.827 1.366 132 HA2 GLY 9 HA3 GLY 9 -12.602 0.925 -0.801 133 HA3 GLY 9 HA2 GLY 9 -13.350 -0.613 -0.397 134 H TYR 10 H TYR 10 -15.231 0.873 -1.050 135 HA TYR 10 HA TYR 10 -16.115 2.849 0.787 136 HB2 TYR 10 HB3 TYR 10 -17.685 1.262 -1.257 137 HB3 TYR 10 HB2 TYR 10 -18.265 2.699 -0.422 138 HD1 TYR 10 HD1 TYR 10 -16.026 1.429 -3.024 139 HD2 TYR 10 HD2 TYR 10 -17.415 4.905 -1.000 140 HE1 TYR 10 HE1 TYR 10 -15.049 2.838 -4.786 141 HE2 TYR 10 HE2 TYR 10 -16.442 6.323 -2.756 142 HH TYR 10 HH TYR 10 -14.322 5.848 -4.544 143 HN1 NH2 11 HN1 NH2 11 -18.829 2.212 1.312 144 HN2 NH2 11 HN2 NH2 11 -18.873 0.899 2.467 Start of MODEL 11 1 H1 ASP 1 H1 ASP 1 -0.638 7.410 -2.028 2 H2 ASP 1 H2 ASP 1 -0.317 8.114 -0.496 3 H3 ASP 1 H3 ASP 1 -1.383 6.775 -0.620 4 HA ASP 1 HA ASP 1 1.528 6.863 -0.929 5 HB2 ASP 1 HB3 ASP 1 -0.388 5.175 0.699 6 HB3 ASP 1 HB2 ASP 1 1.370 5.046 0.737 7 H ALA 2 H ALA 2 2.579 5.075 -1.836 8 HA ALA 2 HA ALA 2 0.878 3.344 -3.514 9 HB1 ALA 2 HB1 ALA 2 3.557 3.575 -4.531 10 HB2 ALA 2 HB2 ALA 2 2.829 5.171 -4.342 11 HB3 ALA 2 HB3 ALA 2 2.024 3.944 -5.320 12 H GLU 3 H GLU 3 2.336 1.402 -4.316 13 HA GLU 3 HA GLU 3 2.715 -0.314 -2.189 14 HB2 GLU 3 HB3 GLU 3 2.520 -0.912 -4.635 15 HB3 GLU 3 HB2 GLU 3 4.222 -0.503 -4.797 16 HG2 GLU 3 HG3 GLU 3 4.219 -2.808 -4.539 17 HG3 GLU 3 HG2 GLU 3 4.616 -2.203 -2.931 18 H PHE 4 H PHE 4 4.912 2.044 -3.503 19 HA PHE 4 HA PHE 4 7.211 0.954 -2.132 20 HB2 PHE 4 HB3 PHE 4 8.413 2.886 -3.005 21 HB3 PHE 4 HB2 PHE 4 7.470 2.133 -4.286 22 HD1 PHE 4 HD1 PHE 4 7.634 5.007 -1.986 23 HD2 PHE 4 HD2 PHE 4 5.761 3.316 -5.411 24 HE1 PHE 4 HE1 PHE 4 6.584 7.177 -2.476 25 HE2 PHE 4 HE2 PHE 4 4.707 5.482 -5.910 26 HZ PHE 4 HZ PHE 4 5.117 7.417 -4.441 27 H ARG 5 H ARG 5 4.705 3.265 -1.507 28 HA ARG 5 HA ARG 5 6.108 4.554 0.661 29 HB2 ARG 5 HB3 ARG 5 4.409 5.699 -0.795 30 HB3 ARG 5 HB2 ARG 5 3.174 4.717 -0.019 31 HG2 ARG 5 HG3 ARG 5 2.990 6.298 1.516 32 HG3 ARG 5 HG2 ARG 5 4.599 5.853 2.081 33 HD2 ARG 5 HD3 ARG 5 4.756 7.548 -0.248 34 HD3 ARG 5 HD2 ARG 5 3.792 8.307 1.016 35 HE ARG 5 HE ARG 5 5.981 7.438 2.345 36 HH11 ARG 5 HH11 ARG 5 5.537 9.377 -0.522 37 HH12 ARG 5 HH12 ARG 5 6.988 10.293 -0.279 38 HH21 ARG 5 HH21 ARG 5 7.889 8.642 2.666 39 HH22 ARG 5 HH22 ARG 5 8.322 9.875 1.530 40 H HIS 6 H HIS 6 3.551 2.148 0.293 41 HA HIS 6 HA HIS 6 2.938 1.926 3.055 42 HB2 HIS 6 HB3 HIS 6 2.588 -0.189 0.923 43 HB3 HIS 6 HB2 HIS 6 1.725 -0.080 2.454 44 HD1 HIS 6 HD1 HIS 6 0.260 2.321 2.628 45 HD2 HIS 6 HD2 HIS 6 1.228 0.819 -1.122 46 HE1 HIS 6 HE1 HIS 6 -1.333 3.415 0.995 47 H HIS 7 H HIS 7 5.136 0.222 0.902 48 HA HIS 7 HA HIS 7 6.109 -1.414 3.122 49 HB2 HIS 7 HB3 HIS 7 6.791 -1.516 0.177 50 HB3 HIS 7 HB2 HIS 7 7.326 -2.668 1.397 51 HD1 HIS 7 HD1 HIS 7 5.720 -4.559 1.983 52 HD2 HIS 7 HD2 HIS 7 3.992 -1.633 -0.411 53 HE1 HIS 7 HE1 HIS 7 3.490 -5.480 1.225 54 H SER 8 H SER 8 7.662 -0.541 4.325 55 HA SER 8 HA SER 8 9.638 1.211 3.031 56 HB2 SER 8 HB3 SER 8 8.550 1.084 5.828 57 HB3 SER 8 HB2 SER 8 10.119 1.827 5.517 58 HG SER 8 HG SER 8 7.651 2.820 5.089 59 H GLY 9 H GLY 9 9.560 -1.826 3.273 60 HA2 GLY 9 HA3 GLY 9 11.822 -2.416 4.982 61 HA3 GLY 9 HA2 GLY 9 10.950 -3.558 3.971 62 H TYR 10 H TYR 10 13.079 -4.380 3.424 63 HA TYR 10 HA TYR 10 15.104 -2.938 2.191 64 HB2 TYR 10 HB3 TYR 10 14.249 -5.800 2.118 65 HB3 TYR 10 HB2 TYR 10 15.476 -5.257 0.979 66 HD1 TYR 10 HD1 TYR 10 14.683 -5.239 4.624 67 HD2 TYR 10 HD2 TYR 10 17.705 -5.221 1.629 68 HE1 TYR 10 HE1 TYR 10 16.402 -5.489 6.365 69 HE2 TYR 10 HE2 TYR 10 19.431 -5.471 3.361 70 HH TYR 10 HH TYR 10 19.754 -5.108 5.708 71 HN1 NH2 11 HN1 NH2 11 12.008 -4.030 0.871 72 HN2 NH2 11 HN2 NH2 11 12.277 -3.431 -0.751 73 H1 ASP 1 H1 ASP 1 0.334 -8.088 1.653 74 H2 ASP 1 H2 ASP 1 1.180 -6.597 1.584 75 H3 ASP 1 H3 ASP 1 1.062 -7.584 0.185 76 HA ASP 1 HA ASP 1 -1.405 -7.321 0.418 77 HB2 ASP 1 HB3 ASP 1 -0.330 -5.226 2.301 78 HB3 ASP 1 HB2 ASP 1 -1.910 -5.068 1.542 79 H ALA 2 H ALA 2 -2.374 -5.798 -1.021 80 HA ALA 2 HA ALA 2 -0.400 -4.332 -2.644 81 HB1 ALA 2 HB1 ALA 2 -1.304 -5.241 -4.458 82 HB2 ALA 2 HB2 ALA 2 -2.927 -4.754 -3.965 83 HB3 ALA 2 HB3 ALA 2 -2.251 -6.278 -3.391 84 H GLU 3 H GLU 3 -1.800 -2.669 -4.089 85 HA GLU 3 HA GLU 3 -2.337 -0.492 -2.463 86 HB2 GLU 3 HB3 GLU 3 -1.857 -0.469 -4.937 87 HB3 GLU 3 HB2 GLU 3 -3.535 -0.927 -5.198 88 HG2 GLU 3 HG3 GLU 3 -3.565 1.365 -5.476 89 HG3 GLU 3 HG2 GLU 3 -4.094 1.162 -3.807 90 H PHE 4 H PHE 4 -4.546 -2.936 -3.720 91 HA PHE 4 HA PHE 4 -6.914 -1.621 -2.853 92 HB2 PHE 4 HB3 PHE 4 -8.048 -3.729 -3.315 93 HB3 PHE 4 HB2 PHE 4 -6.941 -3.334 -4.624 94 HD1 PHE 4 HD1 PHE 4 -7.671 -5.626 -1.888 95 HD2 PHE 4 HD2 PHE 4 -4.923 -4.633 -4.982 96 HE1 PHE 4 HE1 PHE 4 -6.630 -7.844 -1.668 97 HE2 PHE 4 HE2 PHE 4 -3.875 -6.849 -4.769 98 HZ PHE 4 HZ PHE 4 -4.729 -8.458 -3.110 99 H ARG 5 H ARG 5 -4.613 -3.763 -1.358 100 HA ARG 5 HA ARG 5 -6.243 -4.425 0.907 101 HB2 ARG 5 HB3 ARG 5 -3.274 -4.615 0.406 102 HB3 ARG 5 HB2 ARG 5 -4.039 -5.169 1.890 103 HG2 ARG 5 HG3 ARG 5 -4.554 -6.207 -0.882 104 HG3 ARG 5 HG2 ARG 5 -3.630 -7.013 0.383 105 HD2 ARG 5 HD3 ARG 5 -5.940 -6.573 1.694 106 HD3 ARG 5 HD2 ARG 5 -6.549 -6.739 0.046 107 HE ARG 5 HE ARG 5 -4.931 -8.873 0.288 108 HH11 ARG 5 HH11 ARG 5 -7.497 -7.632 2.303 109 HH12 ARG 5 HH12 ARG 5 -7.937 -9.191 2.916 110 HH21 ARG 5 HH21 ARG 5 -5.508 -10.922 1.096 111 HH22 ARG 5 HH22 ARG 5 -6.808 -11.058 2.233 112 H HIS 6 H HIS 6 -3.652 -2.130 0.230 113 HA HIS 6 HA HIS 6 -3.497 -1.034 2.839 114 HB2 HIS 6 HB3 HIS 6 -2.788 0.332 0.239 115 HB3 HIS 6 HB2 HIS 6 -2.176 0.728 1.840 116 HD1 HIS 6 HD1 HIS 6 -0.928 -1.654 2.941 117 HD2 HIS 6 HD2 HIS 6 -0.968 -0.982 -1.157 118 HE1 HIS 6 HE1 HIS 6 0.961 -3.040 1.971 119 H HIS 7 H HIS 7 -5.307 -0.172 -0.050 120 HA HIS 7 HA HIS 7 -6.618 2.017 1.394 121 HB2 HIS 7 HB3 HIS 7 -6.703 1.275 -1.539 122 HB3 HIS 7 HB2 HIS 7 -7.474 2.686 -0.821 123 HD1 HIS 7 HD1 HIS 7 -6.081 4.775 -0.770 124 HD2 HIS 7 HD2 HIS 7 -3.783 1.348 -1.275 125 HE1 HIS 7 HE1 HIS 7 -3.712 5.559 -1.179 126 H SER 8 H SER 8 -8.483 1.621 2.363 127 HA SER 8 HA SER 8 -10.562 0.119 1.058 128 HB2 SER 8 HB3 SER 8 -9.294 -1.715 2.073 129 HB3 SER 8 HB2 SER 8 -9.377 -0.920 3.645 130 HG SER 8 HG SER 8 -11.640 -1.740 2.142 131 H GLY 9 H GLY 9 -12.615 0.400 2.030 132 HA2 GLY 9 HA3 GLY 9 -13.009 1.725 4.500 133 HA3 GLY 9 HA2 GLY 9 -13.079 2.890 3.186 134 H TYR 10 H TYR 10 -15.269 2.540 4.758 135 HA TYR 10 HA TYR 10 -17.120 1.135 2.949 136 HB2 TYR 10 HB3 TYR 10 -18.529 0.644 4.950 137 HB3 TYR 10 HB2 TYR 10 -16.970 -0.175 4.969 138 HD1 TYR 10 HD1 TYR 10 -15.157 0.674 6.458 139 HD2 TYR 10 HD2 TYR 10 -19.126 2.194 6.651 140 HE1 TYR 10 HE1 TYR 10 -14.683 1.614 8.681 141 HE2 TYR 10 HE2 TYR 10 -18.662 3.140 8.873 142 HH TYR 10 HH TYR 10 -16.063 3.862 10.059 143 HN1 NH2 11 HN1 NH2 11 -16.783 3.779 5.385 144 HN2 NH2 11 HN2 NH2 11 -18.050 4.775 4.704 Start of MODEL 12 1 H1 ASP 1 H1 ASP 1 -1.589 6.341 -1.101 2 H2 ASP 1 H2 ASP 1 -0.772 7.644 -1.863 3 H3 ASP 1 H3 ASP 1 -0.930 7.610 -0.154 4 HA ASP 1 HA ASP 1 1.273 6.984 -1.092 5 HB2 ASP 1 HB3 ASP 1 -0.328 5.200 0.749 6 HB3 ASP 1 HB2 ASP 1 1.413 5.035 0.535 7 H ALA 2 H ALA 2 2.523 5.170 -1.856 8 HA ALA 2 HA ALA 2 0.970 3.357 -3.590 9 HB1 ALA 2 HB1 ALA 2 3.699 3.669 -4.456 10 HB2 ALA 2 HB2 ALA 2 2.904 5.238 -4.331 11 HB3 ALA 2 HB3 ALA 2 2.201 3.972 -5.337 12 H GLU 3 H GLU 3 2.503 1.438 -4.276 13 HA GLU 3 HA GLU 3 2.822 -0.221 -2.094 14 HB2 GLU 3 HB3 GLU 3 2.799 -0.759 -4.627 15 HB3 GLU 3 HB2 GLU 3 4.537 -0.521 -4.543 16 HG2 GLU 3 HG3 GLU 3 4.191 -2.829 -4.323 17 HG3 GLU 3 HG2 GLU 3 4.560 -2.244 -2.701 18 H PHE 4 H PHE 4 5.165 1.937 -3.584 19 HA PHE 4 HA PHE 4 7.406 1.016 -2.096 20 HB2 PHE 4 HB3 PHE 4 8.521 3.045 -2.894 21 HB3 PHE 4 HB2 PHE 4 7.654 2.253 -4.207 22 HD1 PHE 4 HD1 PHE 4 7.418 5.025 -1.756 23 HD2 PHE 4 HD2 PHE 4 6.060 3.413 -5.454 24 HE1 PHE 4 HE1 PHE 4 6.232 7.127 -2.233 25 HE2 PHE 4 HE2 PHE 4 4.874 5.514 -5.938 26 HZ PHE 4 HZ PHE 4 4.959 7.374 -4.326 27 H ARG 5 H ARG 5 4.911 3.402 -1.550 28 HA ARG 5 HA ARG 5 6.202 4.618 0.702 29 HB2 ARG 5 HB3 ARG 5 4.536 5.767 -0.778 30 HB3 ARG 5 HB2 ARG 5 3.288 4.746 -0.078 31 HG2 ARG 5 HG3 ARG 5 3.222 6.855 1.018 32 HG3 ARG 5 HG2 ARG 5 3.874 5.673 2.154 33 HD2 ARG 5 HD3 ARG 5 6.123 6.448 1.725 34 HD3 ARG 5 HD2 ARG 5 5.537 7.552 0.481 35 HE ARG 5 HE ARG 5 4.362 7.993 3.067 36 HH11 ARG 5 HH11 ARG 5 7.072 8.726 0.994 37 HH12 ARG 5 HH12 ARG 5 7.446 10.212 1.798 38 HH21 ARG 5 HH21 ARG 5 4.853 9.949 4.126 39 HH22 ARG 5 HH22 ARG 5 6.187 10.907 3.579 40 H HIS 6 H HIS 6 3.699 2.178 0.226 41 HA HIS 6 HA HIS 6 3.019 1.899 2.972 42 HB2 HIS 6 HB3 HIS 6 2.727 -0.132 0.753 43 HB3 HIS 6 HB2 HIS 6 1.870 -0.138 2.291 44 HD1 HIS 6 HD1 HIS 6 0.450 2.344 2.582 45 HD2 HIS 6 HD2 HIS 6 1.209 0.802 -1.199 46 HE1 HIS 6 HE1 HIS 6 -1.223 3.430 1.024 47 H HIS 7 H HIS 7 5.187 0.155 0.806 48 HA HIS 7 HA HIS 7 6.168 -1.459 3.033 49 HB2 HIS 7 HB3 HIS 7 6.809 -1.623 0.082 50 HB3 HIS 7 HB2 HIS 7 7.313 -2.774 1.313 51 HD1 HIS 7 HD1 HIS 7 5.645 -4.595 1.953 52 HD2 HIS 7 HD2 HIS 7 4.005 -1.661 -0.494 53 HE1 HIS 7 HE1 HIS 7 3.381 -5.453 1.223 54 H SER 8 H SER 8 8.451 -1.681 3.411 55 HA SER 8 HA SER 8 10.003 0.692 2.610 56 HB2 SER 8 HB3 SER 8 11.091 0.623 4.831 57 HB3 SER 8 HB2 SER 8 9.351 0.880 4.960 58 HG SER 8 HG SER 8 10.717 -1.586 5.305 59 H GLY 9 H GLY 9 12.315 0.409 2.514 60 HA2 GLY 9 HA3 GLY 9 14.034 -1.497 2.885 61 HA3 GLY 9 HA2 GLY 9 13.016 -2.333 1.724 62 H TYR 10 H TYR 10 14.617 0.836 2.063 63 HA TYR 10 HA TYR 10 15.182 0.793 -0.809 64 HB2 TYR 10 HB3 TYR 10 16.014 3.202 -0.240 65 HB3 TYR 10 HB2 TYR 10 14.287 2.875 -0.319 66 HD1 TYR 10 HD1 TYR 10 16.735 2.182 2.414 67 HD2 TYR 10 HD2 TYR 10 13.298 4.359 1.169 68 HE1 TYR 10 HE1 TYR 10 16.474 3.062 4.695 69 HE2 TYR 10 HE2 TYR 10 13.026 5.243 3.446 70 HH TYR 10 HH TYR 10 13.865 4.240 5.924 71 HN1 NH2 11 HN1 NH2 11 17.448 1.918 -1.375 72 HN2 NH2 11 HN2 NH2 11 18.806 1.246 -0.501 73 H1 ASP 1 H1 ASP 1 1.272 -5.707 1.591 74 H2 ASP 1 H2 ASP 1 1.559 -6.908 0.397 75 H3 ASP 1 H3 ASP 1 0.874 -7.344 1.907 76 HA ASP 1 HA ASP 1 -0.863 -7.338 0.412 77 HB2 ASP 1 HB3 ASP 1 -1.116 -4.584 1.570 78 HB3 ASP 1 HB2 ASP 1 -2.309 -5.875 1.503 79 H ALA 2 H ALA 2 -2.337 -5.681 -0.874 80 HA ALA 2 HA ALA 2 -0.575 -4.348 -2.824 81 HB1 ALA 2 HB1 ALA 2 -1.555 -5.603 -4.370 82 HB2 ALA 2 HB2 ALA 2 -3.084 -4.805 -4.010 83 HB3 ALA 2 HB3 ALA 2 -2.648 -6.292 -3.169 84 H GLU 3 H GLU 3 -1.872 -2.644 -4.129 85 HA GLU 3 HA GLU 3 -2.436 -0.492 -2.502 86 HB2 GLU 3 HB3 GLU 3 -1.978 -0.523 -5.009 87 HB3 GLU 3 HB2 GLU 3 -3.690 -0.859 -5.216 88 HG2 GLU 3 HG3 GLU 3 -3.516 1.442 -5.490 89 HG3 GLU 3 HG2 GLU 3 -4.093 1.247 -3.837 90 H PHE 4 H PHE 4 -4.672 -2.909 -3.778 91 HA PHE 4 HA PHE 4 -7.023 -1.571 -2.907 92 HB2 PHE 4 HB3 PHE 4 -8.204 -3.587 -3.465 93 HB3 PHE 4 HB2 PHE 4 -6.972 -3.327 -4.692 94 HD1 PHE 4 HD1 PHE 4 -8.170 -5.493 -2.054 95 HD2 PHE 4 HD2 PHE 4 -4.947 -4.739 -4.727 96 HE1 PHE 4 HE1 PHE 4 -7.325 -7.771 -1.669 97 HE2 PHE 4 HE2 PHE 4 -4.096 -7.016 -4.349 98 HZ PHE 4 HZ PHE 4 -5.285 -8.536 -2.818 99 H ARG 5 H ARG 5 -4.777 -3.782 -1.419 100 HA ARG 5 HA ARG 5 -6.446 -4.397 0.830 101 HB2 ARG 5 HB3 ARG 5 -3.477 -4.731 0.384 102 HB3 ARG 5 HB2 ARG 5 -4.330 -5.311 1.808 103 HG2 ARG 5 HG3 ARG 5 -5.761 -6.677 0.284 104 HG3 ARG 5 HG2 ARG 5 -4.686 -6.216 -1.036 105 HD2 ARG 5 HD3 ARG 5 -2.795 -7.192 0.221 106 HD3 ARG 5 HD2 ARG 5 -3.924 -7.716 1.468 107 HE ARG 5 HE ARG 5 -4.897 -8.776 -0.862 108 HH11 ARG 5 HH11 ARG 5 -1.884 -8.959 0.889 109 HH12 ARG 5 HH12 ARG 5 -1.504 -10.550 0.322 110 HH21 ARG 5 HH21 ARG 5 -4.399 -10.872 -1.611 111 HH22 ARG 5 HH22 ARG 5 -2.932 -11.636 -1.096 112 H HIS 6 H HIS 6 -3.794 -2.163 0.176 113 HA HIS 6 HA HIS 6 -3.615 -1.119 2.816 114 HB2 HIS 6 HB3 HIS 6 -2.862 0.251 0.228 115 HB3 HIS 6 HB2 HIS 6 -2.282 0.662 1.838 116 HD1 HIS 6 HD1 HIS 6 -0.848 -1.461 2.995 117 HD2 HIS 6 HD2 HIS 6 -1.217 -1.311 -1.139 118 HE1 HIS 6 HE1 HIS 6 1.008 -2.912 2.060 119 H HIS 7 H HIS 7 -5.359 -0.171 -0.086 120 HA HIS 7 HA HIS 7 -6.653 2.025 1.347 121 HB2 HIS 7 HB3 HIS 7 -6.735 1.275 -1.582 122 HB3 HIS 7 HB2 HIS 7 -7.481 2.703 -0.873 123 HD1 HIS 7 HD1 HIS 7 -6.065 4.764 -0.898 124 HD2 HIS 7 HD2 HIS 7 -3.800 1.295 -1.230 125 HE1 HIS 7 HE1 HIS 7 -3.678 5.506 -1.280 126 H SER 8 H SER 8 -9.051 2.322 0.570 127 HA SER 8 HA SER 8 -10.407 -0.236 1.087 128 HB2 SER 8 HB3 SER 8 -11.323 2.606 1.586 129 HB3 SER 8 HB2 SER 8 -12.316 1.175 1.862 130 HG SER 8 HG SER 8 -10.092 2.109 3.273 131 H GLY 9 H GLY 9 -11.726 -1.083 -0.403 132 HA2 GLY 9 HA3 GLY 9 -13.410 0.235 -2.147 133 HA3 GLY 9 HA2 GLY 9 -11.881 0.090 -3.000 134 H TYR 10 H TYR 10 -13.231 -1.174 -4.503 135 HA TYR 10 HA TYR 10 -13.655 -3.932 -3.568 136 HB2 TYR 10 HB3 TYR 10 -14.893 -2.473 -5.911 137 HB3 TYR 10 HB2 TYR 10 -15.184 -4.163 -5.508 138 HD1 TYR 10 HD1 TYR 10 -15.675 -0.685 -4.354 139 HD2 TYR 10 HD2 TYR 10 -16.733 -4.771 -3.809 140 HE1 TYR 10 HE1 TYR 10 -17.508 -0.006 -2.864 141 HE2 TYR 10 HE2 TYR 10 -18.570 -4.102 -2.319 142 HH TYR 10 HH TYR 10 -19.691 -0.943 -2.084 143 HN1 NH2 11 HN1 NH2 11 -12.612 -2.109 -6.527 144 HN2 NH2 11 HN2 NH2 11 -11.484 -3.335 -7.061 Start of MODEL 13 1 H1 ASP 1 H1 ASP 1 -0.706 8.103 -0.147 2 H2 ASP 1 H2 ASP 1 -1.600 6.650 -0.338 3 H3 ASP 1 H3 ASP 1 -0.962 7.455 -1.713 4 HA ASP 1 HA ASP 1 1.273 7.116 -0.689 5 HB2 ASP 1 HB3 ASP 1 -0.458 5.267 0.963 6 HB3 ASP 1 HB2 ASP 1 1.291 5.101 0.843 7 H ALA 2 H ALA 2 2.499 5.261 -1.455 8 HA ALA 2 HA ALA 2 0.970 3.567 -3.321 9 HB1 ALA 2 HB1 ALA 2 2.992 5.470 -3.916 10 HB2 ALA 2 HB2 ALA 2 2.131 4.397 -5.019 11 HB3 ALA 2 HB3 ALA 2 3.632 3.863 -4.261 12 H GLU 3 H GLU 3 2.432 1.657 -4.066 13 HA GLU 3 HA GLU 3 2.798 -0.089 -1.987 14 HB2 GLU 3 HB3 GLU 3 2.896 -0.389 -4.615 15 HB3 GLU 3 HB2 GLU 3 4.630 -0.334 -4.331 16 HG2 GLU 3 HG3 GLU 3 4.386 -2.550 -4.090 17 HG3 GLU 3 HG2 GLU 3 3.914 -2.111 -2.450 18 H PHE 4 H PHE 4 5.148 2.158 -3.344 19 HA PHE 4 HA PHE 4 7.361 1.180 -1.852 20 HB2 PHE 4 HB3 PHE 4 8.508 3.207 -2.561 21 HB3 PHE 4 HB2 PHE 4 7.629 2.511 -3.916 22 HD1 PHE 4 HD1 PHE 4 7.661 5.241 -1.447 23 HD2 PHE 4 HD2 PHE 4 5.873 3.695 -4.984 24 HE1 PHE 4 HE1 PHE 4 6.552 7.403 -1.826 25 HE2 PHE 4 HE2 PHE 4 4.760 5.855 -5.370 26 HZ PHE 4 HZ PHE 4 5.098 7.713 -3.790 27 H ARG 5 H ARG 5 4.842 3.523 -1.250 28 HA ARG 5 HA ARG 5 6.091 4.620 1.094 29 HB2 ARG 5 HB3 ARG 5 4.439 5.821 -0.423 30 HB3 ARG 5 HB2 ARG 5 3.186 4.838 0.323 31 HG2 ARG 5 HG3 ARG 5 3.071 6.745 1.578 32 HG3 ARG 5 HG2 ARG 5 4.175 5.767 2.546 33 HD2 ARG 5 HD3 ARG 5 6.070 6.907 1.373 34 HD3 ARG 5 HD2 ARG 5 4.885 7.985 0.637 35 HE ARG 5 HE ARG 5 4.772 7.857 3.518 36 HH11 ARG 5 HH11 ARG 5 6.159 9.466 0.747 37 HH12 ARG 5 HH12 ARG 5 6.519 10.920 1.616 38 HH21 ARG 5 HH21 ARG 5 5.244 9.767 4.660 39 HH22 ARG 5 HH22 ARG 5 6.000 11.091 3.837 40 H HIS 6 H HIS 6 3.571 2.250 0.402 41 HA HIS 6 HA HIS 6 2.779 1.829 3.095 42 HB2 HIS 6 HB3 HIS 6 2.590 -0.126 0.798 43 HB3 HIS 6 HB2 HIS 6 1.630 -0.136 2.272 44 HD1 HIS 6 HD1 HIS 6 0.240 2.372 2.501 45 HD2 HIS 6 HD2 HIS 6 1.233 0.866 -1.241 46 HE1 HIS 6 HE1 HIS 6 -1.299 3.510 0.848 47 H HIS 7 H HIS 7 5.043 0.182 0.947 48 HA HIS 7 HA HIS 7 5.887 -1.586 3.102 49 HB2 HIS 7 HB3 HIS 7 6.707 -1.465 0.195 50 HB3 HIS 7 HB2 HIS 7 7.246 -2.683 1.346 51 HD1 HIS 7 HD1 HIS 7 5.694 -4.662 1.738 52 HD2 HIS 7 HD2 HIS 7 3.915 -1.605 -0.444 53 HE1 HIS 7 HE1 HIS 7 3.486 -5.571 0.900 54 H SER 8 H SER 8 7.795 -1.472 4.141 55 HA SER 8 HA SER 8 9.630 0.701 3.362 56 HB2 SER 8 HB3 SER 8 8.436 1.220 5.452 57 HB3 SER 8 HB2 SER 8 9.009 -0.293 6.156 58 HG SER 8 HG SER 8 10.747 1.718 5.177 59 H GLY 9 H GLY 9 11.784 0.263 3.275 60 HA2 GLY 9 HA3 GLY 9 13.663 -1.100 4.103 61 HA3 GLY 9 HA2 GLY 9 12.601 -2.493 3.963 62 H TYR 10 H TYR 10 15.144 -2.340 2.780 63 HA TYR 10 HA TYR 10 14.497 -2.095 -0.082 64 HB2 TYR 10 HB3 TYR 10 17.191 -2.019 1.294 65 HB3 TYR 10 HB2 TYR 10 16.933 -1.895 -0.444 66 HD1 TYR 10 HD1 TYR 10 16.524 -0.188 2.786 67 HD2 TYR 10 HD2 TYR 10 16.142 0.148 -1.437 68 HE1 TYR 10 HE1 TYR 10 16.274 2.249 3.008 69 HE2 TYR 10 HE2 TYR 10 15.891 2.585 -1.228 70 HH TYR 10 HH TYR 10 16.476 4.248 1.742 71 HN1 NH2 11 HN1 NH2 11 15.668 -3.716 -1.555 72 HN2 NH2 11 HN2 NH2 11 15.809 -5.355 -0.959 73 H1 ASP 1 H1 ASP 1 0.682 -7.292 2.510 74 H2 ASP 1 H2 ASP 1 1.427 -6.163 1.454 75 H3 ASP 1 H3 ASP 1 1.092 -7.758 0.912 76 HA ASP 1 HA ASP 1 -1.167 -7.411 0.886 77 HB2 ASP 1 HB3 ASP 1 -0.493 -4.916 2.451 78 HB3 ASP 1 HB2 ASP 1 -2.075 -5.192 1.734 79 H ALA 2 H ALA 2 -2.435 -5.816 -0.491 80 HA ALA 2 HA ALA 2 -0.611 -4.591 -2.456 81 HB1 ALA 2 HB1 ALA 2 -3.159 -5.028 -3.612 82 HB2 ALA 2 HB2 ALA 2 -2.686 -6.507 -2.777 83 HB3 ALA 2 HB3 ALA 2 -1.628 -5.812 -4.004 84 H GLU 3 H GLU 3 -1.964 -2.982 -3.894 85 HA GLU 3 HA GLU 3 -2.416 -0.691 -2.413 86 HB2 GLU 3 HB3 GLU 3 -2.088 -1.066 -4.980 87 HB3 GLU 3 HB2 GLU 3 -3.846 -1.100 -5.009 88 HG2 GLU 3 HG3 GLU 3 -3.573 1.106 -5.356 89 HG3 GLU 3 HG2 GLU 3 -3.497 1.133 -3.596 90 H PHE 4 H PHE 4 -4.730 -3.137 -3.465 91 HA PHE 4 HA PHE 4 -7.030 -1.688 -2.636 92 HB2 PHE 4 HB3 PHE 4 -8.265 -3.714 -3.026 93 HB3 PHE 4 HB2 PHE 4 -7.068 -3.548 -4.304 94 HD1 PHE 4 HD1 PHE 4 -8.248 -5.557 -1.547 95 HD2 PHE 4 HD2 PHE 4 -5.042 -4.975 -4.282 96 HE1 PHE 4 HE1 PHE 4 -7.426 -7.824 -1.060 97 HE2 PHE 4 HE2 PHE 4 -4.213 -7.242 -3.800 98 HZ PHE 4 HZ PHE 4 -5.405 -8.669 -2.186 99 H ARG 5 H ARG 5 -4.770 -3.794 -1.041 100 HA ARG 5 HA ARG 5 -6.401 -4.226 1.288 101 HB2 ARG 5 HB3 ARG 5 -3.461 -4.656 0.769 102 HB3 ARG 5 HB2 ARG 5 -4.260 -5.098 2.269 103 HG2 ARG 5 HG3 ARG 5 -4.970 -6.180 -0.443 104 HG3 ARG 5 HG2 ARG 5 -3.930 -6.989 0.726 105 HD2 ARG 5 HD3 ARG 5 -6.702 -6.126 1.467 106 HD3 ARG 5 HD2 ARG 5 -6.423 -7.646 0.623 107 HE ARG 5 HE ARG 5 -5.348 -6.974 3.284 108 HH11 ARG 5 HH11 ARG 5 -6.385 -9.340 0.922 109 HH12 ARG 5 HH12 ARG 5 -6.199 -10.675 2.005 110 HH21 ARG 5 HH21 ARG 5 -5.107 -8.737 4.695 111 HH22 ARG 5 HH22 ARG 5 -5.475 -10.335 4.142 112 H HIS 6 H HIS 6 -3.704 -2.134 0.397 113 HA HIS 6 HA HIS 6 -3.373 -0.919 2.930 114 HB2 HIS 6 HB3 HIS 6 -2.755 0.319 0.245 115 HB3 HIS 6 HB2 HIS 6 -2.031 0.732 1.794 116 HD1 HIS 6 HD1 HIS 6 -0.861 -1.719 2.886 117 HD2 HIS 6 HD2 HIS 6 -1.039 -1.066 -1.210 118 HE1 HIS 6 HE1 HIS 6 0.916 -3.200 1.848 119 H HIS 7 H HIS 7 -5.284 -0.100 0.092 120 HA HIS 7 HA HIS 7 -6.435 2.203 1.484 121 HB2 HIS 7 HB3 HIS 7 -6.703 1.293 -1.389 122 HB3 HIS 7 HB2 HIS 7 -7.427 2.751 -0.719 123 HD1 HIS 7 HD1 HIS 7 -6.003 4.826 -0.789 124 HD2 HIS 7 HD2 HIS 7 -3.795 1.349 -1.352 125 HE1 HIS 7 HE1 HIS 7 -3.659 5.562 -1.385 126 H SER 8 H SER 8 -8.773 2.523 1.391 127 HA SER 8 HA SER 8 -10.290 0.006 1.306 128 HB2 SER 8 HB3 SER 8 -10.428 2.146 3.440 129 HB3 SER 8 HB2 SER 8 -11.603 0.841 3.275 130 HG SER 8 HG SER 8 -8.830 0.351 3.527 131 H GLY 9 H GLY 9 -12.308 0.116 0.419 132 HA2 GLY 9 HA3 GLY 9 -13.358 2.776 -0.272 133 HA3 GLY 9 HA2 GLY 9 -13.131 1.585 -1.545 134 H TYR 10 H TYR 10 -15.604 2.767 -0.949 135 HA TYR 10 HA TYR 10 -17.122 0.795 0.557 136 HB2 TYR 10 HB3 TYR 10 -17.908 3.384 -0.787 137 HB3 TYR 10 HB2 TYR 10 -19.059 2.320 0.015 138 HD1 TYR 10 HD1 TYR 10 -16.307 4.685 0.497 139 HD2 TYR 10 HD2 TYR 10 -19.083 2.112 2.438 140 HE1 TYR 10 HE1 TYR 10 -15.814 5.783 2.641 141 HE2 TYR 10 HE2 TYR 10 -18.599 3.202 4.589 142 HH TYR 10 HH TYR 10 -15.981 5.037 5.172 143 HN1 NH2 11 HN1 NH2 11 -16.419 1.640 -2.796 144 HN2 NH2 11 HN2 NH2 11 -17.481 0.450 -3.517 Start of MODEL 14 1 H1 ASP 1 H1 ASP 1 -1.089 7.468 -1.829 2 H2 ASP 1 H2 ASP 1 -0.936 7.856 -0.164 3 H3 ASP 1 H3 ASP 1 -1.675 6.382 -0.638 4 HA ASP 1 HA ASP 1 1.139 7.151 -1.030 5 HB2 ASP 1 HB3 ASP 1 -0.303 5.288 0.856 6 HB3 ASP 1 HB2 ASP 1 1.424 5.150 0.541 7 H ALA 2 H ALA 2 2.451 5.267 -1.712 8 HA ALA 2 HA ALA 2 0.938 3.516 -3.539 9 HB1 ALA 2 HB1 ALA 2 3.777 4.205 -4.100 10 HB2 ALA 2 HB2 ALA 2 2.529 5.397 -4.456 11 HB3 ALA 2 HB3 ALA 2 2.471 3.807 -5.214 12 H GLU 3 H GLU 3 2.469 1.608 -4.233 13 HA GLU 3 HA GLU 3 2.724 -0.111 -2.098 14 HB2 GLU 3 HB3 GLU 3 2.732 -0.628 -4.603 15 HB3 GLU 3 HB2 GLU 3 4.462 -0.321 -4.546 16 HG2 GLU 3 HG3 GLU 3 4.247 -2.636 -4.350 17 HG3 GLU 3 HG2 GLU 3 4.560 -2.070 -2.710 18 H PHE 4 H PHE 4 5.176 2.038 -3.462 19 HA PHE 4 HA PHE 4 7.321 0.992 -1.912 20 HB2 PHE 4 HB3 PHE 4 8.618 2.818 -2.714 21 HB3 PHE 4 HB2 PHE 4 7.546 2.362 -4.033 22 HD1 PHE 4 HD1 PHE 4 8.309 4.902 -1.516 23 HD2 PHE 4 HD2 PHE 4 5.788 3.836 -4.772 24 HE1 PHE 4 HE1 PHE 4 7.522 7.228 -1.663 25 HE2 PHE 4 HE2 PHE 4 4.997 6.160 -4.926 26 HZ PHE 4 HZ PHE 4 5.864 7.861 -3.371 27 H ARG 5 H ARG 5 4.904 3.460 -1.392 28 HA ARG 5 HA ARG 5 6.144 4.552 0.946 29 HB2 ARG 5 HB3 ARG 5 4.594 5.829 -0.534 30 HB3 ARG 5 HB2 ARG 5 3.278 4.812 0.034 31 HG2 ARG 5 HG3 ARG 5 3.302 6.942 1.192 32 HG3 ARG 5 HG2 ARG 5 3.629 5.614 2.308 33 HD2 ARG 5 HD3 ARG 5 5.820 6.219 2.605 34 HD3 ARG 5 HD2 ARG 5 5.936 6.982 1.020 35 HE ARG 5 HE ARG 5 5.064 8.204 3.485 36 HH11 ARG 5 HH11 ARG 5 5.058 8.407 0.001 37 HH12 ARG 5 HH12 ARG 5 4.782 10.116 -0.024 38 HH21 ARG 5 HH21 ARG 5 4.703 10.451 3.454 39 HH22 ARG 5 HH22 ARG 5 4.581 11.276 1.936 40 H HIS 6 H HIS 6 3.584 2.214 0.292 41 HA HIS 6 HA HIS 6 2.767 1.864 2.985 42 HB2 HIS 6 HB3 HIS 6 2.584 -0.121 0.709 43 HB3 HIS 6 HB2 HIS 6 1.636 -0.142 2.193 44 HD1 HIS 6 HD1 HIS 6 0.316 2.446 2.426 45 HD2 HIS 6 HD2 HIS 6 1.114 0.781 -1.294 46 HE1 HIS 6 HE1 HIS 6 -1.260 3.565 0.796 47 H HIS 7 H HIS 7 5.066 0.179 0.912 48 HA HIS 7 HA HIS 7 5.882 -1.539 3.124 49 HB2 HIS 7 HB3 HIS 7 6.729 -1.504 0.221 50 HB3 HIS 7 HB2 HIS 7 7.261 -2.684 1.414 51 HD1 HIS 7 HD1 HIS 7 5.740 -4.679 1.802 52 HD2 HIS 7 HD2 HIS 7 3.924 -1.662 -0.408 53 HE1 HIS 7 HE1 HIS 7 3.552 -5.628 0.959 54 H SER 8 H SER 8 7.568 -1.081 4.370 55 HA SER 8 HA SER 8 9.238 1.196 3.756 56 HB2 SER 8 HB3 SER 8 8.437 0.885 6.047 57 HB3 SER 8 HB2 SER 8 9.244 -0.681 6.134 58 HG SER 8 HG SER 8 11.234 0.430 5.859 59 H GLY 9 H GLY 9 11.264 1.163 2.993 60 HA2 GLY 9 HA3 GLY 9 13.216 -0.747 3.391 61 HA3 GLY 9 HA2 GLY 9 12.345 -1.261 1.956 62 H TYR 10 H TYR 10 14.704 -0.905 1.226 63 HA TYR 10 HA TYR 10 15.409 1.853 0.716 64 HB2 TYR 10 HB3 TYR 10 17.394 0.903 -0.393 65 HB3 TYR 10 HB2 TYR 10 17.174 0.243 1.224 66 HD1 TYR 10 HD1 TYR 10 16.556 -2.084 1.547 67 HD2 TYR 10 HD2 TYR 10 17.085 -0.489 -2.361 68 HE1 TYR 10 HE1 TYR 10 16.630 -4.367 0.632 69 HE2 TYR 10 HE2 TYR 10 17.160 -2.766 -3.287 70 HH TYR 10 HH TYR 10 16.161 -5.463 -1.620 71 HN1 NH2 11 HN1 NH2 11 13.354 -0.404 -0.788 72 HN2 NH2 11 HN2 NH2 11 13.356 0.291 -2.394 73 H1 ASP 1 H1 ASP 1 1.311 -7.695 -0.197 74 H2 ASP 1 H2 ASP 1 0.855 -7.830 1.454 75 H3 ASP 1 H3 ASP 1 1.615 -6.399 0.885 76 HA ASP 1 HA ASP 1 -1.039 -7.413 0.118 77 HB2 ASP 1 HB3 ASP 1 -0.075 -5.154 1.876 78 HB3 ASP 1 HB2 ASP 1 -1.723 -5.255 1.266 79 H ALA 2 H ALA 2 -2.263 -5.799 -1.136 80 HA ALA 2 HA ALA 2 -0.486 -4.322 -2.966 81 HB1 ALA 2 HB1 ALA 2 -1.472 -5.421 -4.619 82 HB2 ALA 2 HB2 ALA 2 -3.016 -4.699 -4.164 83 HB3 ALA 2 HB3 ALA 2 -2.526 -6.246 -3.470 84 H GLU 3 H GLU 3 -1.856 -2.601 -4.213 85 HA GLU 3 HA GLU 3 -2.385 -0.495 -2.512 86 HB2 GLU 3 HB3 GLU 3 -2.017 -0.514 -5.061 87 HB3 GLU 3 HB2 GLU 3 -3.751 -0.773 -5.177 88 HG2 GLU 3 HG3 GLU 3 -3.741 1.478 -5.317 89 HG3 GLU 3 HG2 GLU 3 -3.777 1.334 -3.561 90 H PHE 4 H PHE 4 -4.554 -3.009 -3.633 91 HA PHE 4 HA PHE 4 -6.923 -1.688 -2.714 92 HB2 PHE 4 HB3 PHE 4 -8.021 -3.898 -3.119 93 HB3 PHE 4 HB2 PHE 4 -7.174 -3.246 -4.515 94 HD1 PHE 4 HD1 PHE 4 -7.128 -5.829 -1.907 95 HD2 PHE 4 HD2 PHE 4 -5.279 -4.360 -5.447 96 HE1 PHE 4 HE1 PHE 4 -5.907 -7.953 -2.148 97 HE2 PHE 4 HE2 PHE 4 -4.052 -6.479 -5.690 98 HZ PHE 4 HZ PHE 4 -4.367 -8.279 -4.040 99 H ARG 5 H ARG 5 -4.544 -3.775 -1.306 100 HA ARG 5 HA ARG 5 -6.172 -4.558 0.936 101 HB2 ARG 5 HB3 ARG 5 -3.197 -4.725 0.462 102 HB3 ARG 5 HB2 ARG 5 -4.011 -5.404 1.864 103 HG2 ARG 5 HG3 ARG 5 -4.533 -6.189 -0.989 104 HG3 ARG 5 HG2 ARG 5 -3.502 -7.072 0.134 105 HD2 ARG 5 HD3 ARG 5 -6.366 -6.470 0.794 106 HD3 ARG 5 HD2 ARG 5 -5.929 -7.869 -0.183 107 HE ARG 5 HE ARG 5 -4.341 -7.963 2.081 108 HH11 ARG 5 HH11 ARG 5 -7.750 -8.068 1.333 109 HH12 ARG 5 HH12 ARG 5 -8.147 -9.051 2.702 110 HH21 ARG 5 HH21 ARG 5 -4.863 -9.258 3.880 111 HH22 ARG 5 HH22 ARG 5 -6.508 -9.726 4.148 112 H HIS 6 H HIS 6 -3.604 -2.217 0.324 113 HA HIS 6 HA HIS 6 -3.467 -1.247 2.997 114 HB2 HIS 6 HB3 HIS 6 -2.666 0.247 0.501 115 HB3 HIS 6 HB2 HIS 6 -2.041 0.472 2.131 116 HD1 HIS 6 HD1 HIS 6 -0.693 -1.796 3.061 117 HD2 HIS 6 HD2 HIS 6 -1.149 -1.304 -1.037 118 HE1 HIS 6 HE1 HIS 6 1.042 -3.282 1.966 119 H HIS 7 H HIS 7 -5.069 -0.115 0.063 120 HA HIS 7 HA HIS 7 -6.266 2.137 1.405 121 HB2 HIS 7 HB3 HIS 7 -6.645 1.000 -1.369 122 HB3 HIS 7 HB2 HIS 7 -7.428 2.466 -0.788 123 HD1 HIS 7 HD1 HIS 7 -6.183 4.567 -1.311 124 HD2 HIS 7 HD2 HIS 7 -3.682 1.250 -1.168 125 HE1 HIS 7 HE1 HIS 7 -3.877 5.388 -1.946 126 H SER 8 H SER 8 -7.008 -1.144 1.179 127 HA SER 8 HA SER 8 -8.829 -2.392 1.722 128 HB2 SER 8 HB3 SER 8 -8.749 -0.237 3.523 129 HB3 SER 8 HB2 SER 8 -10.436 -0.371 3.031 130 HG SER 8 HG SER 8 -9.661 -1.713 4.874 131 H GLY 9 H GLY 9 -8.864 -1.217 -0.821 132 HA2 GLY 9 HA3 GLY 9 -11.296 0.093 -1.427 133 HA3 GLY 9 HA2 GLY 9 -10.267 -0.747 -2.578 134 H TYR 10 H TYR 10 -13.138 -0.695 -2.533 135 HA TYR 10 HA TYR 10 -13.932 -3.344 -1.627 136 HB2 TYR 10 HB3 TYR 10 -15.522 -1.146 -2.966 137 HB3 TYR 10 HB2 TYR 10 -16.194 -2.656 -2.359 138 HD1 TYR 10 HD1 TYR 10 -14.524 0.489 -1.347 139 HD2 TYR 10 HD2 TYR 10 -16.730 -2.917 -0.066 140 HE1 TYR 10 HE1 TYR 10 -14.831 1.526 0.860 141 HE2 TYR 10 HE2 TYR 10 -17.043 -1.888 2.146 142 HH TYR 10 HH TYR 10 -15.273 0.587 3.290 143 HN1 NH2 11 HN1 NH2 11 -14.649 -5.052 -3.019 144 HN2 NH2 11 HN2 NH2 11 -14.302 -5.036 -4.734 Start of MODEL 15 1 H1 ASP 1 H1 ASP 1 -0.621 7.496 -2.140 2 H2 ASP 1 H2 ASP 1 -0.552 7.968 -0.492 3 H3 ASP 1 H3 ASP 1 -1.475 6.598 -0.957 4 HA ASP 1 HA ASP 1 1.449 6.901 -1.071 5 HB2 ASP 1 HB3 ASP 1 -0.369 5.124 0.574 6 HB3 ASP 1 HB2 ASP 1 1.392 5.119 0.630 7 H ALA 2 H ALA 2 2.585 5.113 -1.905 8 HA ALA 2 HA ALA 2 0.976 3.334 -3.623 9 HB1 ALA 2 HB1 ALA 2 2.902 5.179 -4.407 10 HB2 ALA 2 HB2 ALA 2 2.223 3.877 -5.384 11 HB3 ALA 2 HB3 ALA 2 3.720 3.620 -4.489 12 H GLU 3 H GLU 3 2.554 1.431 -4.364 13 HA GLU 3 HA GLU 3 2.814 -0.290 -2.217 14 HB2 GLU 3 HB3 GLU 3 2.803 -0.799 -4.737 15 HB3 GLU 3 HB2 GLU 3 4.538 -0.519 -4.673 16 HG2 GLU 3 HG3 GLU 3 4.253 -2.839 -4.488 17 HG3 GLU 3 HG2 GLU 3 4.627 -2.274 -2.861 18 H PHE 4 H PHE 4 5.091 2.053 -3.445 19 HA PHE 4 HA PHE 4 7.302 0.991 -1.926 20 HB2 PHE 4 HB3 PHE 4 8.575 2.849 -2.779 21 HB3 PHE 4 HB2 PHE 4 7.608 2.196 -4.096 22 HD1 PHE 4 HD1 PHE 4 8.105 5.027 -1.843 23 HD2 PHE 4 HD2 PHE 4 5.778 3.458 -5.041 24 HE1 PHE 4 HE1 PHE 4 7.182 7.268 -2.266 25 HE2 PHE 4 HE2 PHE 4 4.851 5.696 -5.470 26 HZ PHE 4 HZ PHE 4 5.552 7.605 -4.083 27 H ARG 5 H ARG 5 4.748 3.271 -1.448 28 HA ARG 5 HA ARG 5 6.007 4.595 0.786 29 HB2 ARG 5 HB3 ARG 5 4.386 5.730 -0.738 30 HB3 ARG 5 HB2 ARG 5 3.122 4.692 -0.096 31 HG2 ARG 5 HG3 ARG 5 2.856 5.964 1.707 32 HG3 ARG 5 HG2 ARG 5 4.592 6.045 2.004 33 HD2 ARG 5 HD3 ARG 5 3.968 7.606 -0.306 34 HD3 ARG 5 HD2 ARG 5 2.887 8.068 1.008 35 HE ARG 5 HE ARG 5 5.494 7.925 2.014 36 HH11 ARG 5 HH11 ARG 5 3.607 9.856 -0.198 37 HH12 ARG 5 HH12 ARG 5 4.537 11.293 0.067 38 HH21 ARG 5 HH21 ARG 5 6.717 9.814 2.364 39 HH22 ARG 5 HH22 ARG 5 6.303 11.268 1.522 40 H HIS 6 H HIS 6 3.515 2.139 0.294 41 HA HIS 6 HA HIS 6 2.795 1.904 3.037 42 HB2 HIS 6 HB3 HIS 6 2.511 -0.177 0.864 43 HB3 HIS 6 HB2 HIS 6 1.619 -0.113 2.378 44 HD1 HIS 6 HD1 HIS 6 0.112 2.253 2.579 45 HD2 HIS 6 HD2 HIS 6 1.186 0.870 -1.186 46 HE1 HIS 6 HE1 HIS 6 -1.465 3.361 0.942 47 H HIS 7 H HIS 7 5.037 0.189 0.935 48 HA HIS 7 HA HIS 7 5.912 -1.507 3.138 49 HB2 HIS 7 HB3 HIS 7 6.738 -1.452 0.227 50 HB3 HIS 7 HB2 HIS 7 7.274 -2.639 1.412 51 HD1 HIS 7 HD1 HIS 7 5.738 -4.622 1.831 52 HD2 HIS 7 HD2 HIS 7 3.944 -1.626 -0.426 53 HE1 HIS 7 HE1 HIS 7 3.555 -5.576 0.978 54 H SER 8 H SER 8 7.793 -1.279 4.204 55 HA SER 8 HA SER 8 9.608 0.868 3.315 56 HB2 SER 8 HB3 SER 8 8.786 0.069 6.112 57 HB3 SER 8 HB2 SER 8 10.164 1.119 5.779 58 HG SER 8 HG SER 8 7.617 1.795 5.959 59 H GLY 9 H GLY 9 11.700 0.368 3.054 60 HA2 GLY 9 HA3 GLY 9 13.133 -1.553 4.514 61 HA3 GLY 9 HA2 GLY 9 12.563 -2.308 3.033 62 H TYR 10 H TYR 10 15.130 -2.358 3.139 63 HA TYR 10 HA TYR 10 16.120 0.003 1.684 64 HB2 TYR 10 HB3 TYR 10 17.540 -1.988 3.446 65 HB3 TYR 10 HB2 TYR 10 18.410 -0.917 2.354 66 HD1 TYR 10 HD1 TYR 10 15.640 -0.595 4.854 67 HD2 TYR 10 HD2 TYR 10 19.313 0.946 3.356 68 HE1 TYR 10 HE1 TYR 10 15.590 1.172 6.562 69 HE2 TYR 10 HE2 TYR 10 19.272 2.717 5.062 70 HH TYR 10 HH TYR 10 16.536 3.456 6.880 71 HN1 NH2 11 HN1 NH2 11 17.379 -0.297 -0.260 72 HN2 NH2 11 HN2 NH2 11 17.349 -1.819 -1.121 73 H1 ASP 1 H1 ASP 1 1.629 -6.238 0.833 74 H2 ASP 1 H2 ASP 1 1.214 -7.782 0.209 75 H3 ASP 1 H3 ASP 1 0.897 -7.404 1.853 76 HA ASP 1 HA ASP 1 -1.027 -7.360 0.303 77 HB2 ASP 1 HB3 ASP 1 -0.215 -5.010 2.019 78 HB3 ASP 1 HB2 ASP 1 -1.834 -5.198 1.359 79 H ALA 2 H ALA 2 -2.297 -5.690 -0.928 80 HA ALA 2 HA ALA 2 -0.521 -4.288 -2.819 81 HB1 ALA 2 HB1 ALA 2 -1.538 -5.375 -4.462 82 HB2 ALA 2 HB2 ALA 2 -3.090 -4.703 -3.963 83 HB3 ALA 2 HB3 ALA 2 -2.531 -6.232 -3.283 84 H GLU 3 H GLU 3 -1.893 -2.578 -4.092 85 HA GLU 3 HA GLU 3 -2.387 -0.439 -2.422 86 HB2 GLU 3 HB3 GLU 3 -2.020 -0.447 -4.944 87 HB3 GLU 3 HB2 GLU 3 -3.739 -0.782 -5.091 88 HG2 GLU 3 HG3 GLU 3 -3.609 1.513 -5.345 89 HG3 GLU 3 HG2 GLU 3 -4.066 1.316 -3.654 90 H PHE 4 H PHE 4 -4.663 -2.852 -3.627 91 HA PHE 4 HA PHE 4 -6.983 -1.517 -2.664 92 HB2 PHE 4 HB3 PHE 4 -8.182 -3.534 -3.185 93 HB3 PHE 4 HB2 PHE 4 -6.999 -3.263 -4.459 94 HD1 PHE 4 HD1 PHE 4 -8.079 -5.442 -1.777 95 HD2 PHE 4 HD2 PHE 4 -4.989 -4.674 -4.598 96 HE1 PHE 4 HE1 PHE 4 -7.212 -7.717 -1.440 97 HE2 PHE 4 HE2 PHE 4 -4.114 -6.950 -4.266 98 HZ PHE 4 HZ PHE 4 -5.227 -8.475 -2.684 99 H ARG 5 H ARG 5 -4.668 -3.712 -1.270 100 HA ARG 5 HA ARG 5 -6.227 -4.374 1.043 101 HB2 ARG 5 HB3 ARG 5 -3.285 -4.604 0.420 102 HB3 ARG 5 HB2 ARG 5 -3.985 -5.143 1.938 103 HG2 ARG 5 HG3 ARG 5 -4.734 -6.171 -0.785 104 HG3 ARG 5 HG2 ARG 5 -3.641 -6.970 0.343 105 HD2 ARG 5 HD3 ARG 5 -5.602 -6.854 2.002 106 HD3 ARG 5 HD2 ARG 5 -6.598 -6.521 0.586 107 HE ARG 5 HE ARG 5 -6.439 -8.725 0.012 108 HH11 ARG 5 HH11 ARG 5 -3.909 -7.991 2.301 109 HH12 ARG 5 HH12 ARG 5 -3.401 -9.639 2.457 110 HH21 ARG 5 HH21 ARG 5 -5.773 -10.892 0.216 111 HH22 ARG 5 HH22 ARG 5 -4.458 -11.287 1.274 112 H HIS 6 H HIS 6 -3.620 -2.116 0.303 113 HA HIS 6 HA HIS 6 -3.391 -1.041 2.923 114 HB2 HIS 6 HB3 HIS 6 -2.664 0.331 0.332 115 HB3 HIS 6 HB2 HIS 6 -1.996 0.649 1.929 116 HD1 HIS 6 HD1 HIS 6 -0.779 -1.750 2.943 117 HD2 HIS 6 HD2 HIS 6 -1.021 -1.115 -1.156 118 HE1 HIS 6 HE1 HIS 6 0.985 -3.230 1.884 119 H HIS 7 H HIS 7 -5.197 -0.114 0.047 120 HA HIS 7 HA HIS 7 -6.343 2.193 1.406 121 HB2 HIS 7 HB3 HIS 7 -6.693 1.142 -1.410 122 HB3 HIS 7 HB2 HIS 7 -7.445 2.610 -0.791 123 HD1 HIS 7 HD1 HIS 7 -6.164 4.677 -1.332 124 HD2 HIS 7 HD2 HIS 7 -3.704 1.333 -1.107 125 HE1 HIS 7 HE1 HIS 7 -3.835 5.465 -1.925 126 H SER 8 H SER 8 -8.422 2.355 2.086 127 HA SER 8 HA SER 8 -10.006 -0.119 2.032 128 HB2 SER 8 HB3 SER 8 -9.528 0.566 4.281 129 HB3 SER 8 HB2 SER 8 -10.021 2.225 3.941 130 HG SER 8 HG SER 8 -11.674 -0.078 4.025 131 H GLY 9 H GLY 9 -12.057 -0.159 1.245 132 HA2 GLY 9 HA3 GLY 9 -12.861 2.117 -0.374 133 HA3 GLY 9 HA2 GLY 9 -13.598 0.524 -0.376 134 H TYR 10 H TYR 10 -15.474 2.183 -0.467 135 HA TYR 10 HA TYR 10 -16.223 3.500 1.935 136 HB2 TYR 10 HB3 TYR 10 -17.665 2.786 -0.602 137 HB3 TYR 10 HB2 TYR 10 -18.540 3.472 0.764 138 HD1 TYR 10 HD1 TYR 10 -15.597 4.117 -1.433 139 HD2 TYR 10 HD2 TYR 10 -18.658 5.782 1.008 140 HE1 TYR 10 HE1 TYR 10 -14.938 6.374 -2.155 141 HE2 TYR 10 HE2 TYR 10 -18.008 8.043 0.292 142 HH TYR 10 HH TYR 10 -15.831 8.593 -2.308 143 HN1 NH2 11 HN1 NH2 11 -17.135 2.670 3.784 144 HN2 NH2 11 HN2 NH2 11 -17.903 1.102 3.890 Start of MODEL 16 1 H1 ASP 1 H1 ASP 1 -1.593 6.437 -1.025 2 H2 ASP 1 H2 ASP 1 -0.774 7.483 -2.112 3 H3 ASP 1 H3 ASP 1 -0.781 7.825 -0.431 4 HA ASP 1 HA ASP 1 1.308 6.931 -1.122 5 HB2 ASP 1 HB3 ASP 1 -0.451 5.197 0.622 6 HB3 ASP 1 HB2 ASP 1 1.296 4.999 0.514 7 H ALA 2 H ALA 2 2.524 5.158 -1.928 8 HA ALA 2 HA ALA 2 0.978 3.353 -3.676 9 HB1 ALA 2 HB1 ALA 2 2.302 3.848 -5.406 10 HB2 ALA 2 HB2 ALA 2 3.766 3.741 -4.428 11 HB3 ALA 2 HB3 ALA 2 2.828 5.234 -4.453 12 H GLU 3 H GLU 3 2.532 1.442 -4.363 13 HA GLU 3 HA GLU 3 2.814 -0.236 -2.177 14 HB2 GLU 3 HB3 GLU 3 2.758 -0.799 -4.688 15 HB3 GLU 3 HB2 GLU 3 4.495 -0.526 -4.657 16 HG2 GLU 3 HG3 GLU 3 4.219 -2.836 -4.412 17 HG3 GLU 3 HG2 GLU 3 4.589 -2.239 -2.795 18 H PHE 4 H PHE 4 5.060 2.079 -3.500 19 HA PHE 4 HA PHE 4 7.329 1.059 -2.058 20 HB2 PHE 4 HB3 PHE 4 8.503 3.027 -2.885 21 HB3 PHE 4 HB2 PHE 4 7.597 2.271 -4.192 22 HD1 PHE 4 HD1 PHE 4 7.448 5.037 -1.721 23 HD2 PHE 4 HD2 PHE 4 6.096 3.515 -5.458 24 HE1 PHE 4 HE1 PHE 4 6.360 7.191 -2.200 25 HE2 PHE 4 HE2 PHE 4 5.005 5.666 -5.944 26 HZ PHE 4 HZ PHE 4 5.137 7.509 -4.314 27 H ARG 5 H ARG 5 4.771 3.319 -1.450 28 HA ARG 5 HA ARG 5 6.115 4.585 0.771 29 HB2 ARG 5 HB3 ARG 5 4.547 5.863 -0.610 30 HB3 ARG 5 HB2 ARG 5 3.250 4.763 -0.168 31 HG2 ARG 5 HG3 ARG 5 3.112 6.831 1.090 32 HG3 ARG 5 HG2 ARG 5 3.432 5.462 2.157 33 HD2 ARG 5 HD3 ARG 5 5.751 6.056 2.315 34 HD3 ARG 5 HD2 ARG 5 5.560 7.309 1.090 35 HE ARG 5 HE ARG 5 3.821 8.073 3.005 36 HH11 ARG 5 HH11 ARG 5 7.194 7.183 3.095 37 HH12 ARG 5 HH12 ARG 5 7.559 8.216 4.435 38 HH21 ARG 5 HH21 ARG 5 4.299 9.434 4.766 39 HH22 ARG 5 HH22 ARG 5 5.916 9.494 5.384 40 H HIS 6 H HIS 6 3.590 2.167 0.287 41 HA HIS 6 HA HIS 6 2.883 1.915 3.028 42 HB2 HIS 6 HB3 HIS 6 2.593 -0.155 0.844 43 HB3 HIS 6 HB2 HIS 6 1.706 -0.100 2.363 44 HD1 HIS 6 HD1 HIS 6 0.283 2.362 2.567 45 HD2 HIS 6 HD2 HIS 6 1.180 0.807 -1.179 46 HE1 HIS 6 HE1 HIS 6 -1.333 3.439 0.948 47 H HIS 7 H HIS 7 5.131 0.207 0.923 48 HA HIS 7 HA HIS 7 5.995 -1.481 3.141 49 HB2 HIS 7 HB3 HIS 7 6.795 -1.505 0.224 50 HB3 HIS 7 HB2 HIS 7 7.291 -2.687 1.431 51 HD1 HIS 7 HD1 HIS 7 5.686 -4.607 1.888 52 HD2 HIS 7 HD2 HIS 7 3.996 -1.589 -0.418 53 HE1 HIS 7 HE1 HIS 7 3.466 -5.494 1.064 54 H SER 8 H SER 8 7.311 -0.386 4.474 55 HA SER 8 HA SER 8 9.898 0.417 3.473 56 HB2 SER 8 HB3 SER 8 8.518 2.467 3.175 57 HB3 SER 8 HB2 SER 8 8.165 2.449 4.903 58 HG SER 8 HG SER 8 10.018 3.781 4.058 59 H GLY 9 H GLY 9 11.487 0.346 5.039 60 HA2 GLY 9 HA3 GLY 9 10.662 -0.035 7.825 61 HA3 GLY 9 HA2 GLY 9 11.566 -1.329 7.054 62 H TYR 10 H TYR 10 12.461 -0.023 9.345 63 HA TYR 10 HA TYR 10 14.485 1.888 8.500 64 HB2 TYR 10 HB3 TYR 10 13.677 0.815 11.205 65 HB3 TYR 10 HB2 TYR 10 15.037 1.910 10.973 66 HD1 TYR 10 HD1 TYR 10 11.391 1.592 10.952 67 HD2 TYR 10 HD2 TYR 10 14.671 4.241 10.388 68 HE1 TYR 10 HE1 TYR 10 9.857 3.510 11.083 69 HE2 TYR 10 HE2 TYR 10 13.147 6.167 10.518 70 HH TYR 10 HH TYR 10 10.505 6.340 11.789 71 HN1 NH2 11 HN1 NH2 11 14.208 -1.536 9.081 72 HN2 NH2 11 HN2 NH2 11 15.921 -1.891 9.065 73 H1 ASP 1 H1 ASP 1 1.478 -6.400 1.284 74 H2 ASP 1 H2 ASP 1 1.246 -7.489 -0.023 75 H3 ASP 1 H3 ASP 1 0.674 -7.892 1.544 76 HA ASP 1 HA ASP 1 -1.183 -7.246 0.392 77 HB2 ASP 1 HB3 ASP 1 -0.059 -4.962 2.023 78 HB3 ASP 1 HB2 ASP 1 -1.735 -5.045 1.491 79 H ALA 2 H ALA 2 -2.321 -5.707 -0.967 80 HA ALA 2 HA ALA 2 -0.494 -4.294 -2.801 81 HB1 ALA 2 HB1 ALA 2 -2.439 -6.274 -3.321 82 HB2 ALA 2 HB2 ALA 2 -1.452 -5.381 -4.479 83 HB3 ALA 2 HB3 ALA 2 -3.034 -4.762 -4.006 84 H GLU 3 H GLU 3 -1.891 -2.638 -4.157 85 HA GLU 3 HA GLU 3 -2.438 -0.471 -2.542 86 HB2 GLU 3 HB3 GLU 3 -2.064 -0.563 -5.078 87 HB3 GLU 3 HB2 GLU 3 -3.788 -0.881 -5.202 88 HG2 GLU 3 HG3 GLU 3 -3.555 1.421 -5.535 89 HG3 GLU 3 HG2 GLU 3 -4.132 1.251 -3.878 90 H PHE 4 H PHE 4 -4.600 -3.032 -3.589 91 HA PHE 4 HA PHE 4 -6.974 -1.711 -2.691 92 HB2 PHE 4 HB3 PHE 4 -8.080 -3.890 -3.047 93 HB3 PHE 4 HB2 PHE 4 -7.140 -3.381 -4.444 94 HD1 PHE 4 HD1 PHE 4 -7.388 -5.779 -1.694 95 HD2 PHE 4 HD2 PHE 4 -5.172 -4.586 -5.124 96 HE1 PHE 4 HE1 PHE 4 -6.225 -7.946 -1.693 97 HE2 PHE 4 HE2 PHE 4 -4.003 -6.751 -5.127 98 HZ PHE 4 HZ PHE 4 -4.530 -8.436 -3.410 99 H ARG 5 H ARG 5 -4.576 -3.763 -1.235 100 HA ARG 5 HA ARG 5 -6.152 -4.449 1.069 101 HB2 ARG 5 HB3 ARG 5 -3.203 -4.621 0.472 102 HB3 ARG 5 HB2 ARG 5 -3.890 -5.117 2.013 103 HG2 ARG 5 HG3 ARG 5 -4.551 -6.270 -0.679 104 HG3 ARG 5 HG2 ARG 5 -3.538 -7.017 0.554 105 HD2 ARG 5 HD3 ARG 5 -5.558 -6.849 2.091 106 HD3 ARG 5 HD2 ARG 5 -6.495 -6.484 0.645 107 HE ARG 5 HE ARG 5 -6.409 -8.696 0.085 108 HH11 ARG 5 HH11 ARG 5 -3.924 -8.054 2.449 109 HH12 ARG 5 HH12 ARG 5 -3.501 -9.722 2.639 110 HH21 ARG 5 HH21 ARG 5 -5.854 -10.889 0.333 111 HH22 ARG 5 HH22 ARG 5 -4.595 -11.331 1.437 112 H HIS 6 H HIS 6 -3.617 -2.122 0.317 113 HA HIS 6 HA HIS 6 -3.457 -0.995 2.920 114 HB2 HIS 6 HB3 HIS 6 -2.739 0.361 0.320 115 HB3 HIS 6 HB2 HIS 6 -2.098 0.715 1.920 116 HD1 HIS 6 HD1 HIS 6 -0.756 -1.545 2.985 117 HD2 HIS 6 HD2 HIS 6 -1.121 -1.158 -1.134 118 HE1 HIS 6 HE1 HIS 6 1.026 -3.031 1.969 119 H HIS 7 H HIS 7 -5.261 -0.177 0.010 120 HA HIS 7 HA HIS 7 -6.561 2.048 1.400 121 HB2 HIS 7 HB3 HIS 7 -6.685 1.196 -1.501 122 HB3 HIS 7 HB2 HIS 7 -7.469 2.621 -0.827 123 HD1 HIS 7 HD1 HIS 7 -6.100 4.731 -0.827 124 HD2 HIS 7 HD2 HIS 7 -3.773 1.323 -1.320 125 HE1 HIS 7 HE1 HIS 7 -3.752 5.536 -1.308 126 H SER 8 H SER 8 -8.668 2.032 1.984 127 HA SER 8 HA SER 8 -10.109 -0.496 1.636 128 HB2 SER 8 HB3 SER 8 -9.828 0.269 3.945 129 HB3 SER 8 HB2 SER 8 -10.611 1.797 3.549 130 HG SER 8 HG SER 8 -12.510 0.618 3.083 131 H GLY 9 H GLY 9 -11.646 -0.623 0.151 132 HA2 GLY 9 HA3 GLY 9 -13.562 1.487 -0.223 133 HA3 GLY 9 HA2 GLY 9 -12.461 1.320 -1.583 134 H TYR 10 H TYR 10 -15.341 0.273 -0.226 135 HA TYR 10 HA TYR 10 -15.448 -1.998 -2.100 136 HB2 TYR 10 HB3 TYR 10 -16.920 -3.169 -0.531 137 HB3 TYR 10 HB2 TYR 10 -15.366 -2.812 0.216 138 HD1 TYR 10 HD1 TYR 10 -15.196 -1.026 1.920 139 HD2 TYR 10 HD2 TYR 10 -18.947 -2.221 0.309 140 HE1 TYR 10 HE1 TYR 10 -16.345 0.079 3.792 141 HE2 TYR 10 HE2 TYR 10 -20.107 -1.118 2.176 142 HH TYR 10 HH TYR 10 -19.625 -0.415 4.486 143 HN1 NH2 11 HN1 NH2 11 -17.690 0.072 -0.124 144 HN2 NH2 11 HN2 NH2 11 -18.825 0.336 -1.429 Start of MODEL 17 1 H1 ASP 1 H1 ASP 1 -0.797 7.563 -1.910 2 H2 ASP 1 H2 ASP 1 -0.626 8.011 -0.261 3 H3 ASP 1 H3 ASP 1 -1.506 6.598 -0.683 4 HA ASP 1 HA ASP 1 1.379 7.062 -1.046 5 HB2 ASP 1 HB3 ASP 1 -0.261 5.357 0.839 6 HB3 ASP 1 HB2 ASP 1 1.474 5.148 0.608 7 H ALA 2 H ALA 2 2.528 5.209 -1.833 8 HA ALA 2 HA ALA 2 0.865 3.407 -3.471 9 HB1 ALA 2 HB1 ALA 2 3.525 3.640 -4.509 10 HB2 ALA 2 HB2 ALA 2 2.816 5.243 -4.322 11 HB3 ALA 2 HB3 ALA 2 1.988 4.021 -5.285 12 H GLU 3 H GLU 3 2.318 1.457 -4.204 13 HA GLU 3 HA GLU 3 2.725 -0.206 -2.059 14 HB2 GLU 3 HB3 GLU 3 2.607 -0.782 -4.545 15 HB3 GLU 3 HB2 GLU 3 4.329 -0.433 -4.599 16 HG2 GLU 3 HG3 GLU 3 4.226 -2.736 -4.337 17 HG3 GLU 3 HG2 GLU 3 4.548 -2.139 -2.709 18 H PHE 4 H PHE 4 5.050 1.942 -3.602 19 HA PHE 4 HA PHE 4 7.314 0.997 -2.168 20 HB2 PHE 4 HB3 PHE 4 8.460 2.954 -3.028 21 HB3 PHE 4 HB2 PHE 4 7.476 2.245 -4.304 22 HD1 PHE 4 HD1 PHE 4 7.744 5.043 -1.929 23 HD2 PHE 4 HD2 PHE 4 5.684 3.448 -5.292 24 HE1 PHE 4 HE1 PHE 4 6.667 7.225 -2.298 25 HE2 PHE 4 HE2 PHE 4 4.601 5.625 -5.667 26 HZ PHE 4 HZ PHE 4 5.092 7.517 -4.170 27 H ARG 5 H ARG 5 4.876 3.435 -1.559 28 HA ARG 5 HA ARG 5 6.262 4.619 0.656 29 HB2 ARG 5 HB3 ARG 5 4.634 5.881 -0.700 30 HB3 ARG 5 HB2 ARG 5 3.354 4.814 -0.140 31 HG2 ARG 5 HG3 ARG 5 3.332 6.918 1.064 32 HG3 ARG 5 HG2 ARG 5 3.705 5.576 2.146 33 HD2 ARG 5 HD3 ARG 5 6.085 6.125 2.000 34 HD3 ARG 5 HD2 ARG 5 5.709 7.466 0.918 35 HE ARG 5 HE ARG 5 5.403 7.402 3.779 36 HH11 ARG 5 HH11 ARG 5 4.366 8.925 0.814 37 HH12 ARG 5 HH12 ARG 5 3.867 10.387 1.593 38 HH21 ARG 5 HH21 ARG 5 4.747 9.328 4.804 39 HH22 ARG 5 HH22 ARG 5 4.084 10.617 3.858 40 H HIS 6 H HIS 6 3.695 2.236 0.249 41 HA HIS 6 HA HIS 6 3.079 1.960 3.007 42 HB2 HIS 6 HB3 HIS 6 2.738 -0.113 0.834 43 HB3 HIS 6 HB2 HIS 6 1.870 -0.034 2.364 44 HD1 HIS 6 HD1 HIS 6 0.520 2.507 2.534 45 HD2 HIS 6 HD2 HIS 6 1.247 0.762 -1.163 46 HE1 HIS 6 HE1 HIS 6 -1.119 3.554 0.919 47 H HIS 7 H HIS 7 5.142 0.142 0.790 48 HA HIS 7 HA HIS 7 6.167 -1.468 2.998 49 HB2 HIS 7 HB3 HIS 7 6.734 -1.612 0.031 50 HB3 HIS 7 HB2 HIS 7 7.312 -2.755 1.238 51 HD1 HIS 7 HD1 HIS 7 5.675 -4.578 1.999 52 HD2 HIS 7 HD2 HIS 7 3.955 -1.743 -0.507 53 HE1 HIS 7 HE1 HIS 7 3.419 -5.498 1.319 54 H SER 8 H SER 8 8.230 -1.390 3.750 55 HA SER 8 HA SER 8 9.873 0.861 2.812 56 HB2 SER 8 HB3 SER 8 9.508 -0.452 5.475 57 HB3 SER 8 HB2 SER 8 11.056 0.310 5.114 58 HG SER 8 HG SER 8 8.592 1.648 4.746 59 H GLY 9 H GLY 9 11.533 0.341 1.554 60 HA2 GLY 9 HA3 GLY 9 13.482 -0.721 0.888 61 HA3 GLY 9 HA2 GLY 9 13.319 -1.803 2.264 62 H TYR 10 H TYR 10 13.976 -3.509 0.810 63 HA TYR 10 HA TYR 10 12.424 -4.205 -1.467 64 HB2 TYR 10 HB3 TYR 10 14.356 -5.838 0.193 65 HB3 TYR 10 HB2 TYR 10 13.649 -6.380 -1.325 66 HD1 TYR 10 HD1 TYR 10 16.098 -4.165 0.231 67 HD2 TYR 10 HD2 TYR 10 14.322 -5.360 -3.445 68 HE1 TYR 10 HE1 TYR 10 17.921 -3.065 -1.000 69 HE2 TYR 10 HE2 TYR 10 16.139 -4.265 -4.687 70 HH TYR 10 HH TYR 10 18.940 -3.540 -3.590 71 HN1 NH2 11 HN1 NH2 11 12.386 -5.285 1.966 72 HN2 NH2 11 HN2 NH2 11 10.888 -6.179 1.832 73 H1 ASP 1 H1 ASP 1 1.460 -7.125 0.407 74 H2 ASP 1 H2 ASP 1 0.681 -7.680 1.831 75 H3 ASP 1 H3 ASP 1 1.085 -6.021 1.663 76 HA ASP 1 HA ASP 1 -0.951 -7.572 0.224 77 HB2 ASP 1 HB3 ASP 1 -1.349 -4.919 1.551 78 HB3 ASP 1 HB2 ASP 1 -2.481 -6.250 1.346 79 H ALA 2 H ALA 2 -2.361 -5.844 -1.024 80 HA ALA 2 HA ALA 2 -0.496 -4.360 -2.759 81 HB1 ALA 2 HB1 ALA 2 -1.429 -5.362 -4.503 82 HB2 ALA 2 HB2 ALA 2 -3.026 -4.798 -4.015 83 HB3 ALA 2 HB3 ALA 2 -2.404 -6.327 -3.394 84 H GLU 3 H GLU 3 -1.813 -2.643 -4.082 85 HA GLU 3 HA GLU 3 -2.410 -0.530 -2.412 86 HB2 GLU 3 HB3 GLU 3 -1.887 -0.456 -4.883 87 HB3 GLU 3 HB2 GLU 3 -3.568 -0.879 -5.176 88 HG2 GLU 3 HG3 GLU 3 -3.674 1.387 -5.360 89 HG3 GLU 3 HG2 GLU 3 -4.031 1.195 -3.645 90 H PHE 4 H PHE 4 -4.582 -2.981 -3.710 91 HA PHE 4 HA PHE 4 -6.975 -1.662 -2.928 92 HB2 PHE 4 HB3 PHE 4 -8.098 -3.774 -3.380 93 HB3 PHE 4 HB2 PHE 4 -6.945 -3.419 -4.662 94 HD1 PHE 4 HD1 PHE 4 -7.724 -5.599 -1.831 95 HD2 PHE 4 HD2 PHE 4 -4.978 -4.773 -4.973 96 HE1 PHE 4 HE1 PHE 4 -6.707 -7.817 -1.519 97 HE2 PHE 4 HE2 PHE 4 -3.953 -6.988 -4.666 98 HZ PHE 4 HZ PHE 4 -4.819 -8.514 -2.938 99 H ARG 5 H ARG 5 -4.771 -3.876 -1.348 100 HA ARG 5 HA ARG 5 -6.490 -4.388 0.889 101 HB2 ARG 5 HB3 ARG 5 -3.535 -4.809 0.449 102 HB3 ARG 5 HB2 ARG 5 -4.354 -5.245 1.943 103 HG2 ARG 5 HG3 ARG 5 -5.921 -6.446 0.065 104 HG3 ARG 5 HG2 ARG 5 -4.314 -6.589 -0.645 105 HD2 ARG 5 HD3 ARG 5 -3.548 -7.947 1.024 106 HD3 ARG 5 HD2 ARG 5 -4.621 -7.246 2.234 107 HE ARG 5 HE ARG 5 -5.114 -9.559 0.693 108 HH11 ARG 5 HH11 ARG 5 -6.732 -6.731 1.944 109 HH12 ARG 5 HH12 ARG 5 -8.282 -7.497 2.020 110 HH21 ARG 5 HH21 ARG 5 -7.154 -10.569 0.793 111 HH22 ARG 5 HH22 ARG 5 -8.522 -9.677 1.369 112 H HIS 6 H HIS 6 -3.768 -2.244 0.235 113 HA HIS 6 HA HIS 6 -3.597 -1.119 2.830 114 HB2 HIS 6 HB3 HIS 6 -2.853 0.190 0.208 115 HB3 HIS 6 HB2 HIS 6 -2.264 0.635 1.805 116 HD1 HIS 6 HD1 HIS 6 -0.883 -1.532 3.006 117 HD2 HIS 6 HD2 HIS 6 -1.172 -1.346 -1.132 118 HE1 HIS 6 HE1 HIS 6 0.977 -2.994 2.094 119 H HIS 7 H HIS 7 -5.370 -0.252 -0.077 120 HA HIS 7 HA HIS 7 -6.681 1.951 1.348 121 HB2 HIS 7 HB3 HIS 7 -6.690 1.251 -1.596 122 HB3 HIS 7 HB2 HIS 7 -7.459 2.663 -0.879 123 HD1 HIS 7 HD1 HIS 7 -6.051 4.733 -0.840 124 HD2 HIS 7 HD2 HIS 7 -3.763 1.277 -1.182 125 HE1 HIS 7 HE1 HIS 7 -3.661 5.491 -1.165 126 H SER 8 H SER 8 -8.251 0.985 2.564 127 HA SER 8 HA SER 8 -10.486 -0.160 1.087 128 HB2 SER 8 HB3 SER 8 -9.096 -1.581 3.368 129 HB3 SER 8 HB2 SER 8 -10.696 -2.020 2.768 130 HG SER 8 HG SER 8 -9.811 -2.941 1.094 131 H GLY 9 H GLY 9 -12.482 -0.193 2.318 132 HA2 GLY 9 HA3 GLY 9 -13.378 0.374 4.632 133 HA3 GLY 9 HA2 GLY 9 -12.453 1.856 4.444 134 H TYR 10 H TYR 10 -15.050 -0.042 2.943 135 HA TYR 10 HA TYR 10 -16.003 2.006 1.262 136 HB2 TYR 10 HB3 TYR 10 -18.049 0.652 1.088 137 HB3 TYR 10 HB2 TYR 10 -16.603 -0.340 0.923 138 HD1 TYR 10 HD1 TYR 10 -15.995 -1.951 2.639 139 HD2 TYR 10 HD2 TYR 10 -19.487 0.446 3.035 140 HE1 TYR 10 HE1 TYR 10 -16.798 -3.430 4.433 141 HE2 TYR 10 HE2 TYR 10 -20.300 -1.025 4.831 142 HH TYR 10 HH TYR 10 -19.431 -3.934 5.361 143 HN1 NH2 11 HN1 NH2 11 -16.352 1.489 4.707 144 HN2 NH2 11 HN2 NH2 11 -17.534 2.749 4.981 Start of MODEL 18 1 H1 ASP 1 H1 ASP 1 -0.894 7.810 -0.412 2 H2 ASP 1 H2 ASP 1 -1.625 6.274 -0.653 3 H3 ASP 1 H3 ASP 1 -1.139 7.218 -2.002 4 HA ASP 1 HA ASP 1 1.150 7.057 -1.239 5 HB2 ASP 1 HB3 ASP 1 -0.144 5.165 0.737 6 HB3 ASP 1 HB2 ASP 1 1.593 5.255 0.454 7 H ALA 2 H ALA 2 2.481 5.203 -1.911 8 HA ALA 2 HA ALA 2 0.946 3.321 -3.586 9 HB1 ALA 2 HB1 ALA 2 3.695 3.715 -4.427 10 HB2 ALA 2 HB2 ALA 2 2.773 5.219 -4.429 11 HB3 ALA 2 HB3 ALA 2 2.200 3.832 -5.355 12 H GLU 3 H GLU 3 2.512 1.418 -4.247 13 HA GLU 3 HA GLU 3 2.864 -0.198 -2.035 14 HB2 GLU 3 HB3 GLU 3 2.835 -0.766 -4.573 15 HB3 GLU 3 HB2 GLU 3 4.576 -0.545 -4.474 16 HG2 GLU 3 HG3 GLU 3 4.210 -2.845 -4.215 17 HG3 GLU 3 HG2 GLU 3 4.553 -2.235 -2.597 18 H PHE 4 H PHE 4 5.152 1.989 -3.563 19 HA PHE 4 HA PHE 4 7.431 1.098 -2.112 20 HB2 PHE 4 HB3 PHE 4 8.509 3.133 -2.927 21 HB3 PHE 4 HB2 PHE 4 7.613 2.355 -4.227 22 HD1 PHE 4 HD1 PHE 4 7.386 5.078 -1.715 23 HD2 PHE 4 HD2 PHE 4 6.032 3.545 -5.447 24 HE1 PHE 4 HE1 PHE 4 6.190 7.185 -2.142 25 HE2 PHE 4 HE2 PHE 4 4.833 5.649 -5.879 26 HZ PHE 4 HZ PHE 4 4.910 7.472 -4.225 27 H ARG 5 H ARG 5 4.913 3.452 -1.529 28 HA ARG 5 HA ARG 5 6.212 4.651 0.732 29 HB2 ARG 5 HB3 ARG 5 4.623 5.926 -0.618 30 HB3 ARG 5 HB2 ARG 5 3.344 4.794 -0.204 31 HG2 ARG 5 HG3 ARG 5 3.010 5.703 1.828 32 HG3 ARG 5 HG2 ARG 5 4.723 6.048 2.073 33 HD2 ARG 5 HD3 ARG 5 3.089 7.591 0.087 34 HD3 ARG 5 HD2 ARG 5 3.102 8.026 1.795 35 HE ARG 5 HE ARG 5 5.749 7.784 0.905 36 HH11 ARG 5 HH11 ARG 5 2.973 9.854 0.475 37 HH12 ARG 5 HH12 ARG 5 3.920 11.261 0.127 38 HH21 ARG 5 HH21 ARG 5 6.995 9.633 0.447 39 HH22 ARG 5 HH22 ARG 5 6.203 11.135 0.110 40 H HIS 6 H HIS 6 3.715 2.211 0.229 41 HA HIS 6 HA HIS 6 3.044 1.885 2.972 42 HB2 HIS 6 HB3 HIS 6 2.769 -0.129 0.733 43 HB3 HIS 6 HB2 HIS 6 1.906 -0.146 2.266 44 HD1 HIS 6 HD1 HIS 6 0.503 2.367 2.550 45 HD2 HIS 6 HD2 HIS 6 1.218 0.761 -1.212 46 HE1 HIS 6 HE1 HIS 6 -1.189 3.422 0.994 47 H HIS 7 H HIS 7 5.220 0.184 0.775 48 HA HIS 7 HA HIS 7 6.236 -1.427 2.996 49 HB2 HIS 7 HB3 HIS 7 6.818 -1.633 0.036 50 HB3 HIS 7 HB2 HIS 7 7.332 -2.773 1.275 51 HD1 HIS 7 HD1 HIS 7 5.662 -4.577 1.952 52 HD2 HIS 7 HD2 HIS 7 4.006 -1.654 -0.497 53 HE1 HIS 7 HE1 HIS 7 3.388 -5.433 1.252 54 H SER 8 H SER 8 8.298 -1.306 3.739 55 HA SER 8 HA SER 8 10.053 0.722 2.520 56 HB2 SER 8 HB3 SER 8 9.176 0.380 5.330 57 HB3 SER 8 HB2 SER 8 10.884 0.747 5.094 58 HG SER 8 HG SER 8 8.660 2.247 4.172 59 H GLY 9 H GLY 9 11.461 -0.562 1.440 60 HA2 GLY 9 HA3 GLY 9 13.393 -1.828 1.262 61 HA3 GLY 9 HA2 GLY 9 13.343 -2.084 3.001 62 H TYR 10 H TYR 10 14.089 -4.259 2.060 63 HA TYR 10 HA TYR 10 12.187 -5.940 0.799 64 HB2 TYR 10 HB3 TYR 10 14.716 -6.525 2.337 65 HB3 TYR 10 HB2 TYR 10 13.743 -7.788 1.590 66 HD1 TYR 10 HD1 TYR 10 16.009 -4.978 0.983 67 HD2 TYR 10 HD2 TYR 10 13.655 -8.023 -0.830 68 HE1 TYR 10 HE1 TYR 10 17.189 -4.615 -1.144 69 HE2 TYR 10 HE2 TYR 10 14.828 -7.670 -2.962 70 HH TYR 10 HH TYR 10 17.365 -6.634 -3.517 71 HN1 NH2 11 HN1 NH2 11 10.475 -7.092 1.645 72 HN2 NH2 11 HN2 NH2 11 10.205 -7.336 3.355 73 H1 ASP 1 H1 ASP 1 0.823 -7.400 1.859 74 H2 ASP 1 H2 ASP 1 1.250 -5.763 1.570 75 H3 ASP 1 H3 ASP 1 1.518 -6.949 0.359 76 HA ASP 1 HA ASP 1 -0.909 -7.338 0.353 77 HB2 ASP 1 HB3 ASP 1 -1.185 -4.605 1.529 78 HB3 ASP 1 HB2 ASP 1 -2.332 -5.939 1.516 79 H ALA 2 H ALA 2 -2.350 -5.649 -0.919 80 HA ALA 2 HA ALA 2 -0.552 -4.254 -2.792 81 HB1 ALA 2 HB1 ALA 2 -2.530 -6.245 -3.260 82 HB2 ALA 2 HB2 ALA 2 -1.476 -5.440 -4.421 83 HB3 ALA 2 HB3 ALA 2 -3.049 -4.746 -4.030 84 H GLU 3 H GLU 3 -1.888 -2.574 -4.124 85 HA GLU 3 HA GLU 3 -2.504 -0.438 -2.498 86 HB2 GLU 3 HB3 GLU 3 -2.065 -0.512 -5.034 87 HB3 GLU 3 HB2 GLU 3 -3.794 -0.792 -5.191 88 HG2 GLU 3 HG3 GLU 3 -3.512 1.508 -5.482 89 HG3 GLU 3 HG2 GLU 3 -4.114 1.325 -3.834 90 H PHE 4 H PHE 4 -4.671 -2.905 -3.782 91 HA PHE 4 HA PHE 4 -7.065 -1.641 -2.916 92 HB2 PHE 4 HB3 PHE 4 -8.168 -3.722 -3.454 93 HB3 PHE 4 HB2 PHE 4 -6.983 -3.368 -4.705 94 HD1 PHE 4 HD1 PHE 4 -7.885 -5.593 -1.960 95 HD2 PHE 4 HD2 PHE 4 -4.981 -4.713 -4.941 96 HE1 PHE 4 HE1 PHE 4 -6.894 -7.823 -1.646 97 HE2 PHE 4 HE2 PHE 4 -3.983 -6.940 -4.634 98 HZ PHE 4 HZ PHE 4 -4.941 -8.499 -2.985 99 H ARG 5 H ARG 5 -4.755 -3.783 -1.423 100 HA ARG 5 HA ARG 5 -6.434 -4.434 0.816 101 HB2 ARG 5 HB3 ARG 5 -3.456 -4.755 0.419 102 HB3 ARG 5 HB2 ARG 5 -4.369 -5.415 1.771 103 HG2 ARG 5 HG3 ARG 5 -5.752 -6.651 0.063 104 HG3 ARG 5 HG2 ARG 5 -4.543 -6.174 -1.128 105 HD2 ARG 5 HD3 ARG 5 -3.997 -8.367 -0.369 106 HD3 ARG 5 HD2 ARG 5 -2.819 -7.256 0.319 107 HE ARG 5 HE ARG 5 -4.659 -7.420 2.271 108 HH11 ARG 5 HH11 ARG 5 -2.982 -9.861 0.425 109 HH12 ARG 5 HH12 ARG 5 -3.042 -11.038 1.692 110 HH21 ARG 5 HH21 ARG 5 -4.741 -8.968 3.938 111 HH22 ARG 5 HH22 ARG 5 -4.040 -10.532 3.687 112 H HIS 6 H HIS 6 -3.812 -2.160 0.169 113 HA HIS 6 HA HIS 6 -3.643 -1.158 2.833 114 HB2 HIS 6 HB3 HIS 6 -2.869 0.246 0.270 115 HB3 HIS 6 HB2 HIS 6 -2.310 0.640 1.890 116 HD1 HIS 6 HD1 HIS 6 -0.863 -1.471 3.039 117 HD2 HIS 6 HD2 HIS 6 -1.216 -1.309 -1.096 118 HE1 HIS 6 HE1 HIS 6 1.012 -2.898 2.107 119 H HIS 7 H HIS 7 -5.384 -0.203 -0.066 120 HA HIS 7 HA HIS 7 -6.688 1.984 1.378 121 HB2 HIS 7 HB3 HIS 7 -6.780 1.256 -1.557 122 HB3 HIS 7 HB2 HIS 7 -7.499 2.688 -0.831 123 HD1 HIS 7 HD1 HIS 7 -6.062 4.729 -0.931 124 HD2 HIS 7 HD2 HIS 7 -3.832 1.227 -1.162 125 HE1 HIS 7 HE1 HIS 7 -3.665 5.435 -1.318 126 H SER 8 H SER 8 -8.599 1.650 2.289 127 HA SER 8 HA SER 8 -10.278 -0.546 1.275 128 HB2 SER 8 HB3 SER 8 -11.328 -0.549 3.520 129 HB3 SER 8 HB2 SER 8 -9.592 -0.851 3.601 130 HG SER 8 HG SER 8 -10.836 0.908 4.970 131 H GLY 9 H GLY 9 -12.006 0.040 0.147 132 HA2 GLY 9 HA3 GLY 9 -14.173 1.302 0.451 133 HA3 GLY 9 HA2 GLY 9 -13.150 2.718 0.642 134 H TYR 10 H TYR 10 -14.326 3.653 -1.128 135 HA TYR 10 HA TYR 10 -14.134 2.450 -3.738 136 HB2 TYR 10 HB3 TYR 10 -15.046 5.218 -2.921 137 HB3 TYR 10 HB2 TYR 10 -15.243 4.506 -4.519 138 HD1 TYR 10 HD1 TYR 10 -16.549 4.712 -1.153 139 HD2 TYR 10 HD2 TYR 10 -16.775 2.557 -4.814 140 HE1 TYR 10 HE1 TYR 10 -18.699 3.753 -0.449 141 HE2 TYR 10 HE2 TYR 10 -18.927 1.592 -4.120 142 HH TYR 10 HH TYR 10 -20.019 1.540 -1.064 143 HN1 NH2 11 HN1 NH2 11 -13.274 3.915 -5.640 144 HN2 NH2 11 HN2 NH2 11 -11.713 4.652 -5.354 Start of MODEL 19 1 H1 ASP 1 H1 ASP 1 -0.636 8.071 -0.568 2 H2 ASP 1 H2 ASP 1 -1.531 6.607 -0.618 3 H3 ASP 1 H3 ASP 1 -0.951 7.312 -2.072 4 HA ASP 1 HA ASP 1 1.325 7.059 -1.087 5 HB2 ASP 1 HB3 ASP 1 -0.351 5.287 0.700 6 HB3 ASP 1 HB2 ASP 1 1.395 5.115 0.537 7 H ALA 2 H ALA 2 2.552 5.285 -1.900 8 HA ALA 2 HA ALA 2 1.002 3.503 -3.667 9 HB1 ALA 2 HB1 ALA 2 3.563 3.526 -4.677 10 HB2 ALA 2 HB2 ALA 2 3.325 5.190 -4.146 11 HB3 ALA 2 HB3 ALA 2 2.200 4.461 -5.291 12 H GLU 3 H GLU 3 2.493 1.547 -4.321 13 HA GLU 3 HA GLU 3 2.695 -0.138 -2.142 14 HB2 GLU 3 HB3 GLU 3 2.682 -0.717 -4.635 15 HB3 GLU 3 HB2 GLU 3 4.417 -0.440 -4.595 16 HG2 GLU 3 HG3 GLU 3 4.150 -2.750 -4.349 17 HG3 GLU 3 HG2 GLU 3 4.505 -2.149 -2.729 18 H PHE 4 H PHE 4 5.184 1.904 -3.586 19 HA PHE 4 HA PHE 4 7.318 0.884 -2.007 20 HB2 PHE 4 HB3 PHE 4 8.632 2.672 -2.885 21 HB3 PHE 4 HB2 PHE 4 7.565 2.144 -4.181 22 HD1 PHE 4 HD1 PHE 4 8.355 4.825 -1.834 23 HD2 PHE 4 HD2 PHE 4 5.771 3.569 -4.973 24 HE1 PHE 4 HE1 PHE 4 7.568 7.140 -2.107 25 HE2 PHE 4 HE2 PHE 4 4.982 5.882 -5.253 26 HZ PHE 4 HZ PHE 4 5.879 7.672 -3.818 27 H ARG 5 H ARG 5 4.920 3.377 -1.568 28 HA ARG 5 HA ARG 5 6.185 4.608 0.684 29 HB2 ARG 5 HB3 ARG 5 4.558 5.768 -0.805 30 HB3 ARG 5 HB2 ARG 5 3.289 4.731 -0.168 31 HG2 ARG 5 HG3 ARG 5 3.150 6.807 0.961 32 HG3 ARG 5 HG2 ARG 5 3.805 5.633 2.103 33 HD2 ARG 5 HD3 ARG 5 5.938 6.545 2.008 34 HD3 ARG 5 HD2 ARG 5 5.637 7.332 0.459 35 HE ARG 5 HE ARG 5 3.902 8.534 2.195 36 HH11 ARG 5 HH11 ARG 5 7.359 8.066 2.095 37 HH12 ARG 5 HH12 ARG 5 7.707 9.528 2.953 38 HH21 ARG 5 HH21 ARG 5 4.358 10.458 3.322 39 HH22 ARG 5 HH22 ARG 5 6.003 10.887 3.651 40 H HIS 6 H HIS 6 3.664 2.185 0.220 41 HA HIS 6 HA HIS 6 2.977 1.934 2.970 42 HB2 HIS 6 HB3 HIS 6 2.656 -0.111 0.766 43 HB3 HIS 6 HB2 HIS 6 1.791 -0.082 2.300 44 HD1 HIS 6 HD1 HIS 6 0.418 2.431 2.552 45 HD2 HIS 6 HD2 HIS 6 1.170 0.832 -1.205 46 HE1 HIS 6 HE1 HIS 6 -1.218 3.534 0.970 47 H HIS 7 H HIS 7 5.108 0.129 0.810 48 HA HIS 7 HA HIS 7 6.043 -1.518 3.027 49 HB2 HIS 7 HB3 HIS 7 6.723 -1.595 0.080 50 HB3 HIS 7 HB2 HIS 7 7.281 -2.752 1.283 51 HD1 HIS 7 HD1 HIS 7 5.691 -4.653 1.887 52 HD2 HIS 7 HD2 HIS 7 3.918 -1.722 -0.469 53 HE1 HIS 7 HE1 HIS 7 3.452 -5.577 1.159 54 H SER 8 H SER 8 8.064 -1.440 3.886 55 HA SER 8 HA SER 8 9.792 0.766 2.976 56 HB2 SER 8 HB3 SER 8 8.903 1.150 5.222 57 HB3 SER 8 HB2 SER 8 9.511 -0.420 5.748 58 HG SER 8 HG SER 8 11.046 1.807 4.891 59 H GLY 9 H GLY 9 11.656 0.184 2.088 60 HA2 GLY 9 HA3 GLY 9 12.697 -2.513 2.674 61 HA3 GLY 9 HA2 GLY 9 12.963 -1.645 1.172 62 H TYR 10 H TYR 10 14.677 -2.791 3.502 63 HA TYR 10 HA TYR 10 16.663 -2.311 4.498 64 HB2 TYR 10 HB3 TYR 10 16.652 -0.432 2.157 65 HB3 TYR 10 HB2 TYR 10 17.976 -0.395 3.316 66 HD1 TYR 10 HD1 TYR 10 16.039 -2.958 1.395 67 HD2 TYR 10 HD2 TYR 10 19.841 -1.627 2.765 68 HE1 TYR 10 HE1 TYR 10 17.112 -4.830 0.216 69 HE2 TYR 10 HE2 TYR 10 20.924 -3.495 1.589 70 HH TYR 10 HH TYR 10 19.650 -6.111 0.719 71 HN1 NH2 11 HN1 NH2 11 18.052 -0.216 5.390 72 HN2 NH2 11 HN2 NH2 11 17.049 0.906 6.283 73 H1 ASP 1 H1 ASP 1 0.748 -7.972 1.372 74 H2 ASP 1 H2 ASP 1 1.387 -6.381 1.292 75 H3 ASP 1 H3 ASP 1 1.400 -7.384 -0.100 76 HA ASP 1 HA ASP 1 -1.080 -7.455 0.140 77 HB2 ASP 1 HB3 ASP 1 -0.282 -5.239 2.017 78 HB3 ASP 1 HB2 ASP 1 -1.861 -5.256 1.238 79 H ALA 2 H ALA 2 -2.328 -5.819 -1.108 80 HA ALA 2 HA ALA 2 -0.531 -4.326 -2.902 81 HB1 ALA 2 HB1 ALA 2 -1.522 -5.371 -4.587 82 HB2 ALA 2 HB2 ALA 2 -3.077 -4.696 -4.100 83 HB3 ALA 2 HB3 ALA 2 -2.547 -6.246 -3.449 84 H GLU 3 H GLU 3 -1.837 -2.548 -4.120 85 HA GLU 3 HA GLU 3 -2.375 -0.480 -2.380 86 HB2 GLU 3 HB3 GLU 3 -1.940 -0.375 -4.885 87 HB3 GLU 3 HB2 GLU 3 -3.651 -0.715 -5.100 88 HG2 GLU 3 HG3 GLU 3 -3.594 1.576 -5.238 89 HG3 GLU 3 HG2 GLU 3 -3.996 1.323 -3.540 90 H PHE 4 H PHE 4 -4.610 -2.856 -3.711 91 HA PHE 4 HA PHE 4 -6.966 -1.561 -2.780 92 HB2 PHE 4 HB3 PHE 4 -8.136 -3.572 -3.377 93 HB3 PHE 4 HB2 PHE 4 -6.922 -3.267 -4.614 94 HD1 PHE 4 HD1 PHE 4 -7.980 -5.467 -1.910 95 HD2 PHE 4 HD2 PHE 4 -4.976 -4.706 -4.827 96 HE1 PHE 4 HE1 PHE 4 -7.108 -7.746 -1.600 97 HE2 PHE 4 HE2 PHE 4 -4.097 -6.984 -4.519 98 HZ PHE 4 HZ PHE 4 -5.163 -8.507 -2.904 99 H ARG 5 H ARG 5 -4.659 -3.754 -1.378 100 HA ARG 5 HA ARG 5 -6.267 -4.499 0.874 101 HB2 ARG 5 HB3 ARG 5 -3.294 -4.638 0.372 102 HB3 ARG 5 HB2 ARG 5 -4.070 -5.283 1.811 103 HG2 ARG 5 HG3 ARG 5 -4.734 -6.155 -0.985 104 HG3 ARG 5 HG2 ARG 5 -3.552 -6.960 0.042 105 HD2 ARG 5 HD3 ARG 5 -6.357 -6.497 0.987 106 HD3 ARG 5 HD2 ARG 5 -5.957 -7.884 -0.026 107 HE ARG 5 HE ARG 5 -4.136 -7.883 2.054 108 HH11 ARG 5 HH11 ARG 5 -7.599 -8.134 1.693 109 HH12 ARG 5 HH12 ARG 5 -7.801 -9.114 3.107 110 HH21 ARG 5 HH21 ARG 5 -4.399 -9.174 3.910 111 HH22 ARG 5 HH22 ARG 5 -5.984 -9.704 4.366 112 H HIS 6 H HIS 6 -3.683 -2.173 0.268 113 HA HIS 6 HA HIS 6 -3.594 -1.144 2.921 114 HB2 HIS 6 HB3 HIS 6 -2.736 0.273 0.397 115 HB3 HIS 6 HB2 HIS 6 -2.155 0.564 2.032 116 HD1 HIS 6 HD1 HIS 6 -0.772 -1.618 3.076 117 HD2 HIS 6 HD2 HIS 6 -1.211 -1.361 -1.045 118 HE1 HIS 6 HE1 HIS 6 1.003 -3.125 2.073 119 H HIS 7 H HIS 7 -5.239 -0.187 -0.040 120 HA HIS 7 HA HIS 7 -6.469 2.100 1.274 121 HB2 HIS 7 HB3 HIS 7 -6.644 1.086 -1.570 122 HB3 HIS 7 HB2 HIS 7 -7.439 2.541 -0.980 123 HD1 HIS 7 HD1 HIS 7 -6.141 4.617 -1.436 124 HD2 HIS 7 HD2 HIS 7 -3.680 1.287 -1.070 125 HE1 HIS 7 HE1 HIS 7 -3.785 5.422 -1.876 126 H SER 8 H SER 8 -8.613 2.298 1.741 127 HA SER 8 HA SER 8 -10.094 -0.140 2.095 128 HB2 SER 8 HB3 SER 8 -10.888 2.739 2.607 129 HB3 SER 8 HB2 SER 8 -11.806 1.323 3.119 130 HG SER 8 HG SER 8 -9.850 0.705 4.287 131 H GLY 9 H GLY 9 -12.141 -0.631 1.203 132 HA2 GLY 9 HA3 GLY 9 -13.911 -0.394 -0.323 133 HA3 GLY 9 HA2 GLY 9 -13.080 0.980 -1.040 134 H TYR 10 H TYR 10 -13.154 0.350 -3.153 135 HA TYR 10 HA TYR 10 -11.962 -2.249 -3.830 136 HB2 TYR 10 HB3 TYR 10 -13.630 -0.401 -5.548 137 HB3 TYR 10 HB2 TYR 10 -13.044 -1.993 -6.014 138 HD1 TYR 10 HD1 TYR 10 -15.474 -0.157 -3.990 139 HD2 TYR 10 HD2 TYR 10 -14.062 -4.009 -5.111 140 HE1 TYR 10 HE1 TYR 10 -17.512 -1.168 -3.057 141 HE2 TYR 10 HE2 TYR 10 -16.096 -5.033 -4.182 142 HH TYR 10 HH TYR 10 -18.145 -3.497 -2.113 143 HN1 NH2 11 HN1 NH2 11 -12.166 0.702 -5.874 144 HN2 NH2 11 HN2 NH2 11 -10.441 0.839 -6.128 Start of MODEL 20 1 H1 ASP 1 H1 ASP 1 -0.674 7.821 -1.280 2 H2 ASP 1 H2 ASP 1 -0.587 8.025 0.422 3 H3 ASP 1 H3 ASP 1 -1.447 6.696 -0.242 4 HA ASP 1 HA ASP 1 1.449 7.172 -0.473 5 HB2 ASP 1 HB3 ASP 1 -0.170 5.252 1.221 6 HB3 ASP 1 HB2 ASP 1 1.586 5.226 1.074 7 H ALA 2 H ALA 2 2.584 5.351 -1.378 8 HA ALA 2 HA ALA 2 0.914 3.727 -3.188 9 HB1 ALA 2 HB1 ALA 2 2.840 5.593 -3.894 10 HB2 ALA 2 HB2 ALA 2 2.152 4.346 -4.933 11 HB3 ALA 2 HB3 ALA 2 3.657 4.041 -4.067 12 H GLU 3 H GLU 3 2.467 1.856 -4.086 13 HA GLU 3 HA GLU 3 2.730 -0.004 -2.048 14 HB2 GLU 3 HB3 GLU 3 2.694 -0.318 -4.624 15 HB3 GLU 3 HB2 GLU 3 4.441 -0.143 -4.511 16 HG2 GLU 3 HG3 GLU 3 4.263 -2.403 -4.375 17 HG3 GLU 3 HG2 GLU 3 4.173 -1.993 -2.663 18 H PHE 4 H PHE 4 5.109 2.230 -3.361 19 HA PHE 4 HA PHE 4 7.336 1.137 -1.974 20 HB2 PHE 4 HB3 PHE 4 8.483 3.220 -2.580 21 HB3 PHE 4 HB2 PHE 4 7.618 2.551 -3.959 22 HD1 PHE 4 HD1 PHE 4 7.432 5.127 -1.305 23 HD2 PHE 4 HD2 PHE 4 6.010 3.813 -5.093 24 HE1 PHE 4 HE1 PHE 4 6.276 7.276 -1.610 25 HE2 PHE 4 HE2 PHE 4 4.850 5.960 -5.407 26 HZ PHE 4 HZ PHE 4 4.981 7.695 -3.665 27 H ARG 5 H ARG 5 4.859 3.461 -1.181 28 HA ARG 5 HA ARG 5 6.202 4.362 1.214 29 HB2 ARG 5 HB3 ARG 5 4.725 5.848 -0.145 30 HB3 ARG 5 HB2 ARG 5 3.356 4.857 0.338 31 HG2 ARG 5 HG3 ARG 5 3.132 6.011 2.208 32 HG3 ARG 5 HG2 ARG 5 4.795 5.647 2.669 33 HD2 ARG 5 HD3 ARG 5 4.093 7.837 0.732 34 HD3 ARG 5 HD2 ARG 5 4.172 8.102 2.474 35 HE ARG 5 HE ARG 5 6.548 6.873 1.578 36 HH11 ARG 5 HH11 ARG 5 4.877 9.935 1.492 37 HH12 ARG 5 HH12 ARG 5 6.331 10.866 1.354 38 HH21 ARG 5 HH21 ARG 5 8.460 8.096 1.395 39 HH22 ARG 5 HH22 ARG 5 8.366 9.822 1.298 40 H HIS 6 H HIS 6 3.563 2.197 0.350 41 HA HIS 6 HA HIS 6 2.612 1.680 2.947 42 HB2 HIS 6 HB3 HIS 6 2.626 -0.297 0.663 43 HB3 HIS 6 HB2 HIS 6 1.496 -0.223 2.011 44 HD1 HIS 6 HD1 HIS 6 0.771 2.817 1.813 45 HD2 HIS 6 HD2 HIS 6 0.943 0.173 -1.385 46 HE1 HIS 6 HE1 HIS 6 -0.699 3.793 -0.000 47 H HIS 7 H HIS 7 5.142 0.214 0.999 48 HA HIS 7 HA HIS 7 5.878 -1.537 3.238 49 HB2 HIS 7 HB3 HIS 7 6.782 -1.587 0.350 50 HB3 HIS 7 HB2 HIS 7 7.245 -2.751 1.588 51 HD1 HIS 7 HD1 HIS 7 5.674 -4.707 1.948 52 HD2 HIS 7 HD2 HIS 7 3.984 -1.669 -0.332 53 HE1 HIS 7 HE1 HIS 7 3.471 -5.601 1.086 54 H SER 8 H SER 8 8.325 -1.904 3.408 55 HA SER 8 HA SER 8 9.695 0.700 3.240 56 HB2 SER 8 HB3 SER 8 9.182 0.120 5.564 57 HB3 SER 8 HB2 SER 8 9.995 -1.432 5.368 58 HG SER 8 HG SER 8 11.925 -0.222 4.920 59 H GLY 9 H GLY 9 11.600 0.757 2.211 60 HA2 GLY 9 HA3 GLY 9 13.373 -1.477 2.066 61 HA3 GLY 9 HA2 GLY 9 12.501 -1.253 0.557 62 H TYR 10 H TYR 10 14.989 -1.043 0.094 63 HA TYR 10 HA TYR 10 16.136 1.524 0.667 64 HB2 TYR 10 HB3 TYR 10 16.983 -0.654 -1.253 65 HB3 TYR 10 HB2 TYR 10 17.929 0.787 -0.896 66 HD1 TYR 10 HD1 TYR 10 16.773 -2.444 0.376 67 HD2 TYR 10 HD2 TYR 10 19.060 1.037 1.243 68 HE1 TYR 10 HE1 TYR 10 17.802 -3.602 2.286 69 HE2 TYR 10 HE2 TYR 10 20.097 -0.111 3.153 70 HH TYR 10 HH TYR 10 20.530 -2.376 3.926 71 HN1 NH2 11 HN1 NH2 11 14.096 0.202 -1.875 72 HN2 NH2 11 HN2 NH2 11 14.135 1.613 -2.908 73 H1 ASP 1 H1 ASP 1 0.796 -7.366 2.244 74 H2 ASP 1 H2 ASP 1 0.950 -5.677 1.975 75 H3 ASP 1 H3 ASP 1 1.607 -6.792 0.846 76 HA ASP 1 HA ASP 1 -0.681 -7.627 0.504 77 HB2 ASP 1 HB3 ASP 1 -1.453 -5.000 1.771 78 HB3 ASP 1 HB2 ASP 1 -2.503 -6.320 1.269 79 H ALA 2 H ALA 2 -2.325 -5.886 -0.723 80 HA ALA 2 HA ALA 2 -0.540 -4.534 -2.642 81 HB1 ALA 2 HB1 ALA 2 -2.629 -6.435 -3.017 82 HB2 ALA 2 HB2 ALA 2 -1.571 -5.701 -4.222 83 HB3 ALA 2 HB3 ALA 2 -3.092 -4.921 -3.792 84 H GLU 3 H GLU 3 -1.832 -2.812 -3.943 85 HA GLU 3 HA GLU 3 -2.331 -0.646 -2.301 86 HB2 GLU 3 HB3 GLU 3 -1.827 -0.616 -4.770 87 HB3 GLU 3 HB2 GLU 3 -3.519 -1.012 -5.049 88 HG2 GLU 3 HG3 GLU 3 -4.053 1.126 -4.929 89 HG3 GLU 3 HG2 GLU 3 -3.416 1.207 -3.286 90 H PHE 4 H PHE 4 -4.595 -3.041 -3.539 91 HA PHE 4 HA PHE 4 -6.933 -1.630 -2.754 92 HB2 PHE 4 HB3 PHE 4 -8.147 -3.640 -3.253 93 HB3 PHE 4 HB2 PHE 4 -6.894 -3.445 -4.473 94 HD1 PHE 4 HD1 PHE 4 -8.117 -5.469 -1.714 95 HD2 PHE 4 HD2 PHE 4 -4.952 -4.929 -4.507 96 HE1 PHE 4 HE1 PHE 4 -7.324 -7.750 -1.249 97 HE2 PHE 4 HE2 PHE 4 -4.153 -7.210 -4.046 98 HZ PHE 4 HZ PHE 4 -5.339 -8.624 -2.417 99 H ARG 5 H ARG 5 -4.751 -3.813 -1.136 100 HA ARG 5 HA ARG 5 -6.494 -4.269 1.108 101 HB2 ARG 5 HB3 ARG 5 -3.551 -4.791 0.699 102 HB3 ARG 5 HB2 ARG 5 -4.426 -5.233 2.158 103 HG2 ARG 5 HG3 ARG 5 -5.976 -6.340 0.209 104 HG3 ARG 5 HG2 ARG 5 -4.353 -6.524 -0.456 105 HD2 ARG 5 HD3 ARG 5 -3.662 -7.899 1.258 106 HD3 ARG 5 HD2 ARG 5 -4.846 -7.251 2.394 107 HE ARG 5 HE ARG 5 -6.016 -8.695 0.201 108 HH11 ARG 5 HH11 ARG 5 -4.629 -8.972 3.392 109 HH12 ARG 5 HH12 ARG 5 -5.445 -10.456 3.753 110 HH21 ARG 5 HH21 ARG 5 -7.091 -10.644 0.675 111 HH22 ARG 5 HH22 ARG 5 -6.843 -11.406 2.211 112 H HIS 6 H HIS 6 -3.719 -2.213 0.399 113 HA HIS 6 HA HIS 6 -3.464 -1.090 2.987 114 HB2 HIS 6 HB3 HIS 6 -2.742 0.220 0.360 115 HB3 HIS 6 HB2 HIS 6 -2.088 0.610 1.946 116 HD1 HIS 6 HD1 HIS 6 -0.828 -1.715 3.060 117 HD2 HIS 6 HD2 HIS 6 -1.083 -1.264 -1.059 118 HE1 HIS 6 HE1 HIS 6 0.972 -3.199 2.065 119 H HIS 7 H HIS 7 -5.278 -0.173 0.122 120 HA HIS 7 HA HIS 7 -6.440 2.115 1.524 121 HB2 HIS 7 HB3 HIS 7 -6.637 1.253 -1.368 122 HB3 HIS 7 HB2 HIS 7 -7.368 2.707 -0.697 123 HD1 HIS 7 HD1 HIS 7 -5.951 4.769 -0.813 124 HD2 HIS 7 HD2 HIS 7 -3.701 1.287 -1.115 125 HE1 HIS 7 HE1 HIS 7 -3.575 5.494 -1.284 126 H SER 8 H SER 8 -8.468 2.133 2.276 127 HA SER 8 HA SER 8 -10.008 -0.297 2.204 128 HB2 SER 8 HB3 SER 8 -10.433 2.391 3.509 129 HB3 SER 8 HB2 SER 8 -11.644 1.110 3.575 130 HG SER 8 HG SER 8 -9.548 1.414 5.133 131 H GLY 9 H GLY 9 -12.345 -0.279 1.668 132 HA2 GLY 9 HA3 GLY 9 -13.779 1.543 0.271 133 HA3 GLY 9 HA2 GLY 9 -12.712 0.875 -0.955 134 H TYR 10 H TYR 10 -14.278 -0.750 1.779 135 HA TYR 10 HA TYR 10 -15.505 -2.602 -0.143 136 HB2 TYR 10 HB3 TYR 10 -15.710 -4.147 1.786 137 HB3 TYR 10 HB2 TYR 10 -14.042 -3.682 1.466 138 HD1 TYR 10 HD1 TYR 10 -12.821 -2.270 3.021 139 HD2 TYR 10 HD2 TYR 10 -16.851 -3.392 3.796 140 HE1 TYR 10 HE1 TYR 10 -12.569 -1.539 5.356 141 HE2 TYR 10 HE2 TYR 10 -16.610 -2.664 6.132 142 HH TYR 10 HH TYR 10 -14.042 -2.358 7.708 143 HN1 NH2 11 HN1 NH2 11 -16.253 -0.679 2.820 144 HN2 NH2 11 HN2 NH2 11 -17.986 -0.700 2.581
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