NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
16071 | 1ze7 | cing | 1-original | 7 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 0 1H ACE 0 2.454 -7.585 -8.637 2 2H ACE 0 2H ACE 0 0.897 -8.443 -8.721 3 3H ACE 0 3H ACE 0 2.363 -9.309 -8.203 4 H ASP 1 H ASP 1 0.892 -6.121 -7.333 5 HA ASP 1 HA ASP 1 1.521 -6.635 -4.572 6 1HB ASP 1 1HB ASP 1 0.576 -4.311 -4.388 7 2HB ASP 1 2HB ASP 1 1.715 -4.397 -5.717 8 H ALA 2 H ALA 2 -1.097 -7.340 -6.707 9 HA ALA 2 HA ALA 2 -3.197 -7.096 -4.803 10 1HB ALA 2 1HB ALA 2 -2.960 -8.652 -7.410 11 2HB ALA 2 2HB ALA 2 -4.472 -8.368 -6.515 12 3HB ALA 2 3HB ALA 2 -3.587 -6.997 -7.224 13 H GLU 3 H GLU 3 -0.948 -9.683 -5.888 14 HA GLU 3 HA GLU 3 -2.254 -11.615 -4.257 15 1HB GLU 3 1HB GLU 3 0.499 -11.820 -5.542 16 2HB GLU 3 2HB GLU 3 -0.536 -13.143 -5.040 17 1HG GLU 3 1HG GLU 3 -1.192 -13.148 -7.236 18 2HG GLU 3 2HG GLU 3 -2.249 -11.843 -6.734 19 H PHE 4 H PHE 4 -0.516 -8.945 -3.450 20 HA PHE 4 HA PHE 4 0.433 -10.204 -1.006 21 1HB PHE 4 1HB PHE 4 2.263 -9.945 -2.874 22 2HB PHE 4 2HB PHE 4 2.066 -8.214 -2.681 23 HD1 PHE 4 1HD PHE 4 2.509 -11.159 -0.412 24 HD2 PHE 4 2HD PHE 4 3.685 -7.204 -1.407 25 HE1 PHE 4 1HE PHE 4 4.170 -11.179 1.469 26 HE2 PHE 4 2HE PHE 4 5.346 -7.225 0.475 27 HZ PHE 4 HZ PHE 4 5.568 -9.212 1.891 28 H ARG 5 H ARG 5 -1.900 -8.820 -1.073 29 HA ARG 5 HA ARG 5 -1.722 -6.089 -0.976 30 1HB ARG 5 1HB ARG 5 -3.705 -8.073 -0.544 31 2HB ARG 5 2HB ARG 5 -3.681 -7.150 0.946 32 1HG ARG 5 1HG ARG 5 -5.239 -5.990 -0.429 33 2HG ARG 5 2HG ARG 5 -3.779 -5.027 -0.533 34 1HD ARG 5 1HD ARG 5 -3.832 -7.154 -2.576 35 2HD ARG 5 2HD ARG 5 -5.223 -6.096 -2.701 36 HE ARG 5 HE ARG 5 -2.484 -5.406 -3.333 37 1HH1 ARG 5 1HH1 ARG 5 -5.411 -4.034 -1.946 38 2HH1 ARG 5 2HH1 ARG 5 -5.075 -2.428 -2.500 39 1HH2 ARG 5 2HH2 ARG 5 -2.224 -3.304 -4.319 40 2HH2 ARG 5 1HH2 ARG 5 -2.966 -1.985 -3.476 41 H HIS 6 H HIS 6 -0.940 -4.643 0.552 42 HA HIS 6 HA HIS 6 -0.704 -5.556 3.292 43 1HB HIS 6 1HB HIS 6 1.585 -4.988 1.476 44 2HB HIS 6 2HB HIS 6 1.688 -4.327 3.095 45 HD2 HIS 6 2HD HIS 6 1.789 -7.800 1.295 46 HE1 HIS 6 1HE HIS 6 2.582 -8.446 5.425 47 HE2 HIS 6 2HE HIS 6 2.465 -9.502 3.066 48 H ASP 7 H ASP 7 -2.199 -3.562 1.390 49 HA ASP 7 HA ASP 7 -1.294 -1.023 2.079 50 1HB ASP 7 1HB ASP 7 -4.150 -1.851 1.389 51 2HB ASP 7 2HB ASP 7 -3.461 -0.250 1.204 52 H SER 8 H SER 8 -2.983 -3.510 3.817 53 HA SER 8 HA SER 8 -4.628 -2.015 5.449 54 1HB SER 8 1HB SER 8 -3.108 -4.515 6.295 55 2HB SER 8 2HB SER 8 -4.652 -3.957 6.907 56 HG SER 8 HG SER 8 -5.054 -5.613 5.401 57 H GLY 9 H GLY 9 -1.147 -2.264 5.273 58 1HA GLY 9 1HA GLY 9 -0.936 -0.727 7.792 59 2HA GLY 9 2HA GLY 9 0.206 -1.984 7.358 60 H TYR 10 H TYR 10 -1.388 0.684 5.462 61 HA TYR 10 HA TYR 10 1.299 1.697 4.858 62 1HB TYR 10 1HB TYR 10 0.288 0.173 3.044 63 2HB TYR 10 2HB TYR 10 -1.095 1.247 2.967 64 HD1 TYR 10 1HD TYR 10 2.232 0.603 1.768 65 HD2 TYR 10 2HD TYR 10 -0.704 3.678 2.244 66 HE1 TYR 10 1HE TYR 10 3.419 2.017 0.020 67 HE2 TYR 10 2HE TYR 10 0.493 5.082 0.495 68 HH TYR 10 HH TYR 10 2.242 5.273 -0.767 69 H GLU 11 H GLU 11 1.468 3.874 5.127 70 HA GLU 11 HA GLU 11 -1.001 5.275 5.655 71 1HB GLU 11 1HB GLU 11 1.762 5.461 6.576 72 2HB GLU 11 2HB GLU 11 1.205 7.025 6.014 73 1HG GLU 11 1HG GLU 11 -0.503 5.329 7.874 74 2HG GLU 11 2HG GLU 11 0.752 6.375 8.506 75 H VAL 12 H VAL 12 -1.487 7.365 4.634 76 HA VAL 12 HA VAL 12 -0.909 7.183 1.834 77 HB VAL 12 HB VAL 12 -3.132 7.711 2.939 78 1HG1 VAL 12 1HG1 VAL 12 -3.611 9.913 3.683 79 2HG1 VAL 12 2HG1 VAL 12 -2.102 9.441 4.499 80 3HG1 VAL 12 3HG1 VAL 12 -2.050 10.535 3.096 81 1HG2 VAL 12 1HG2 VAL 12 -3.870 9.031 1.103 82 2HG2 VAL 12 2HG2 VAL 12 -2.259 9.754 0.879 83 3HG2 VAL 12 3HG2 VAL 12 -2.525 8.036 0.496 84 H HIS 13 H HIS 13 1.151 8.002 4.076 85 HA HIS 13 HA HIS 13 1.825 10.668 3.456 86 1HB HIS 13 1HB HIS 13 3.387 8.407 4.727 87 2HB HIS 13 2HB HIS 13 3.998 10.043 4.578 88 HD2 HIS 13 2HD HIS 13 0.322 9.136 5.792 89 HE1 HIS 13 1HE HIS 13 2.362 11.170 8.924 90 HE2 HIS 13 2HE HIS 13 0.113 10.187 8.103 91 H HIS 14 H HIS 14 2.759 7.448 2.172 92 HA HIS 14 HA HIS 14 4.515 8.795 0.274 93 1HB HIS 14 1HB HIS 14 5.462 6.936 1.569 94 2HB HIS 14 2HB HIS 14 4.216 5.859 0.968 95 HD2 HIS 14 2HD HIS 14 5.216 4.335 -1.047 96 HE1 HIS 14 1HE HIS 14 7.940 7.157 -2.697 97 HE2 HIS 14 2HE HIS 14 7.002 4.748 -2.816 98 H GLN 15 H GLN 15 4.066 8.880 -1.913 99 HA GLN 15 HA GLN 15 1.419 8.566 -2.663 100 1HB GLN 15 1HB GLN 15 3.957 8.864 -4.324 101 2HB GLN 15 2HB GLN 15 2.346 8.932 -5.010 102 1HG GLN 15 1HG GLN 15 1.792 10.826 -3.430 103 2HG GLN 15 2HG GLN 15 3.443 10.787 -2.845 104 1HE2 GLN 15 1HE2 GLN 15 1.775 12.781 -4.360 105 2HE2 GLN 15 2HE2 GLN 15 2.730 13.254 -5.725 106 H LYS 16 H LYS 16 0.273 6.909 -3.665 107 HA LYS 16 HA LYS 16 1.571 4.334 -3.641 108 1HB LYS 16 1HB LYS 16 -1.289 5.213 -4.121 109 2HB LYS 16 2HB LYS 16 -0.762 3.544 -4.199 110 1HG LYS 16 1HG LYS 16 0.021 3.635 -1.858 111 2HG LYS 16 2HG LYS 16 -0.350 5.345 -1.766 112 1HD LYS 16 1HD LYS 16 -2.234 4.329 -0.753 113 2HD LYS 16 2HD LYS 16 -2.792 4.674 -2.378 114 1HE LYS 16 1HE LYS 16 -3.466 2.414 -1.951 115 2HE LYS 16 2HE LYS 16 -2.079 2.284 -3.014 116 1HZ LYS 16 1HZ LYS 16 -1.915 2.103 -0.086 117 2HZ LYS 16 2HZ LYS 16 -1.984 0.812 -1.084 118 3HZ LYS 16 3HZ LYS 16 -0.705 1.825 -1.147 119 1HN NH2 17 1HN NH2 17 2.621 5.066 -7.014 120 2HN NH2 17 2HN NH2 17 3.063 5.346 -5.337 Start of MODEL 2 1 1H ACE 0 1H ACE 0 -0.712 10.296 -1.881 2 2H ACE 0 2H ACE 0 -0.525 9.223 -0.473 3 3H ACE 0 3H ACE 0 -2.018 10.170 -0.679 4 H ASP 1 H ASP 1 -3.218 8.160 -0.487 5 HA ASP 1 HA ASP 1 -2.839 6.270 -2.652 6 1HB ASP 1 1HB ASP 1 -4.773 6.596 -0.278 7 2HB ASP 1 2HB ASP 1 -4.800 5.201 -1.338 8 H ALA 2 H ALA 2 -4.100 6.105 -4.468 9 HA ALA 2 HA ALA 2 -6.119 8.146 -4.847 10 1HB ALA 2 1HB ALA 2 -6.123 7.268 -7.170 11 2HB ALA 2 2HB ALA 2 -4.482 7.682 -6.619 12 3HB ALA 2 3HB ALA 2 -4.999 5.980 -6.673 13 H GLU 3 H GLU 3 -5.833 4.797 -3.875 14 HA GLU 3 HA GLU 3 -8.625 4.354 -4.529 15 1HB GLU 3 1HB GLU 3 -7.004 2.170 -3.293 16 2HB GLU 3 2HB GLU 3 -8.159 2.095 -4.609 17 1HG GLU 3 1HG GLU 3 -6.164 1.758 -5.777 18 2HG GLU 3 2HG GLU 3 -6.335 3.495 -5.935 19 H PHE 4 H PHE 4 -9.782 2.891 -2.727 20 HA PHE 4 HA PHE 4 -9.750 4.422 -0.329 21 1HB PHE 4 1HB PHE 4 -11.731 3.255 -1.505 22 2HB PHE 4 2HB PHE 4 -11.034 1.716 -1.038 23 HD1 PHE 4 1HD PHE 4 -12.438 4.862 0.334 24 HD2 PHE 4 2HD PHE 4 -11.453 0.804 1.088 25 HE1 PHE 4 1HE PHE 4 -13.663 4.971 2.522 26 HE2 PHE 4 2HE PHE 4 -12.678 0.913 3.276 27 HZ PHE 4 HZ PHE 4 -13.768 2.995 3.967 28 H ARG 5 H ARG 5 -9.371 3.581 1.851 29 HA ARG 5 HA ARG 5 -6.954 2.275 2.010 30 1HB ARG 5 1HB ARG 5 -9.016 3.293 3.877 31 2HB ARG 5 2HB ARG 5 -8.154 1.911 4.524 32 1HG ARG 5 1HG ARG 5 -6.693 4.280 3.283 33 2HG ARG 5 2HG ARG 5 -7.143 4.256 4.977 34 1HD ARG 5 1HD ARG 5 -5.822 2.202 5.349 35 2HD ARG 5 2HD ARG 5 -5.466 2.078 3.638 36 HE ARG 5 HE ARG 5 -4.267 3.981 5.550 37 1HH1 ARG 5 2HH1 ARG 5 -3.955 2.423 2.486 38 2HH1 ARG 5 1HH1 ARG 5 -3.103 3.718 1.714 39 1HH2 ARG 5 2HH2 ARG 5 -3.040 5.750 4.595 40 2HH2 ARG 5 1HH2 ARG 5 -2.528 5.610 2.946 41 H HIS 6 H HIS 6 -6.551 0.130 1.562 42 HA HIS 6 HA HIS 6 -8.366 -1.815 2.726 43 1HB HIS 6 1HB HIS 6 -8.389 -1.199 -0.026 44 2HB HIS 6 2HB HIS 6 -7.512 -2.711 0.107 45 HD2 HIS 6 2HD HIS 6 -10.867 -1.556 1.953 46 HE1 HIS 6 1HE HIS 6 -11.457 -5.380 0.182 47 HE2 HIS 6 2HE HIS 6 -12.477 -3.507 1.648 48 H ASP 7 H ASP 7 -5.478 -0.549 2.915 49 HA ASP 7 HA ASP 7 -4.110 -3.124 2.844 50 1HB ASP 7 1HB ASP 7 -2.180 -1.036 2.946 51 2HB ASP 7 2HB ASP 7 -2.510 -2.111 1.602 52 H SER 8 H SER 8 -3.774 -3.834 4.956 53 HA SER 8 HA SER 8 -3.971 -1.917 7.068 54 1HB SER 8 1HB SER 8 -3.888 -3.906 8.548 55 2HB SER 8 2HB SER 8 -5.094 -4.091 7.290 56 HG SER 8 HG SER 8 -2.447 -5.261 7.353 57 H GLY 9 H GLY 9 -1.808 -1.054 5.781 58 1HA GLY 9 1HA GLY 9 0.266 -1.103 7.593 59 2HA GLY 9 2HA GLY 9 0.630 -2.374 6.443 60 H TYR 10 H TYR 10 -0.992 0.851 6.023 61 HA TYR 10 HA TYR 10 1.295 1.872 4.606 62 1HB TYR 10 1HB TYR 10 -0.202 0.345 3.054 63 2HB TYR 10 2HB TYR 10 -1.446 1.564 3.246 64 HD1 TYR 10 1HD TYR 10 1.625 0.659 1.540 65 HD2 TYR 10 2HD TYR 10 -1.050 3.893 2.370 66 HE1 TYR 10 1HE TYR 10 2.613 1.982 -0.393 67 HE2 TYR 10 2HE TYR 10 -0.052 5.205 0.435 68 HH TYR 10 HH TYR 10 1.585 5.308 -1.012 69 H GLU 11 H GLU 11 1.093 4.172 4.137 70 HA GLU 11 HA GLU 11 -1.256 5.375 5.357 71 1HB GLU 11 1HB GLU 11 1.485 5.499 6.341 72 2HB GLU 11 2HB GLU 11 0.928 7.106 5.917 73 1HG GLU 11 1HG GLU 11 -0.756 5.211 7.608 74 2HG GLU 11 2HG GLU 11 0.428 6.287 8.323 75 H VAL 12 H VAL 12 -1.570 7.702 4.662 76 HA VAL 12 HA VAL 12 -1.296 7.781 1.845 77 HB VAL 12 HB VAL 12 -2.445 9.941 2.073 78 1HG1 VAL 12 1HG1 VAL 12 -3.721 7.828 2.049 79 2HG1 VAL 12 2HG1 VAL 12 -3.636 7.765 3.826 80 3HG1 VAL 12 3HG1 VAL 12 -4.525 9.082 3.024 81 1HG2 VAL 12 1HG2 VAL 12 -2.979 10.939 4.149 82 2HG2 VAL 12 2HG2 VAL 12 -2.456 9.506 5.068 83 3HG2 VAL 12 3HG2 VAL 12 -1.249 10.532 4.255 84 H HIS 13 H HIS 13 0.966 8.288 4.238 85 HA HIS 13 HA HIS 13 2.115 10.712 3.398 86 1HB HIS 13 1HB HIS 13 3.528 8.423 4.781 87 2HB HIS 13 2HB HIS 13 3.947 10.124 4.822 88 HD2 HIS 13 2HD HIS 13 0.923 11.293 5.645 89 HE1 HIS 13 1HE HIS 13 1.384 8.770 9.041 90 HE2 HIS 13 2HE HIS 13 0.150 10.804 8.023 91 H HIS 14 H HIS 14 2.392 7.312 2.356 92 HA HIS 14 HA HIS 14 4.536 8.073 0.540 93 1HB HIS 14 1HB HIS 14 4.792 6.056 1.965 94 2HB HIS 14 2HB HIS 14 3.394 5.341 1.187 95 HD2 HIS 14 2HD HIS 14 4.723 3.311 -0.157 96 HE1 HIS 14 1HE HIS 14 7.382 5.789 -2.370 97 HE2 HIS 14 2HE HIS 14 6.519 3.384 -1.964 98 H GLN 15 H GLN 15 4.256 8.235 -1.666 99 HA GLN 15 HA GLN 15 1.585 8.511 -2.516 100 1HB GLN 15 1HB GLN 15 4.139 8.512 -4.184 101 2HB GLN 15 2HB GLN 15 2.585 9.151 -4.680 102 1HG GLN 15 1HG GLN 15 4.355 10.186 -2.420 103 2HG GLN 15 2HG GLN 15 3.976 11.008 -3.921 104 1HE2 GLN 15 1HE2 GLN 15 3.227 10.701 -0.711 105 2HE2 GLN 15 2HE2 GLN 15 1.653 11.421 -0.668 106 H LYS 16 H LYS 16 0.269 7.093 -3.635 107 HA LYS 16 HA LYS 16 1.221 4.387 -3.821 108 1HB LYS 16 1HB LYS 16 -1.102 5.289 -3.014 109 2HB LYS 16 2HB LYS 16 -1.491 5.326 -4.722 110 1HG LYS 16 1HG LYS 16 -2.166 3.155 -4.116 111 2HG LYS 16 2HG LYS 16 -0.567 2.868 -4.771 112 1HD LYS 16 1HD LYS 16 0.402 2.536 -2.643 113 2HD LYS 16 2HD LYS 16 -0.840 3.455 -1.816 114 1HE LYS 16 1HE LYS 16 -1.528 0.861 -3.246 115 2HE LYS 16 2HE LYS 16 -0.872 0.837 -1.621 116 1HZ LYS 16 1HZ LYS 16 -3.410 1.917 -2.538 117 2HZ LYS 16 2HZ LYS 16 -3.097 0.969 -1.246 118 3HZ LYS 16 3HZ LYS 16 -2.723 2.558 -1.203 119 1HN NH2 17 1HN NH2 17 2.512 5.149 -7.082 120 2HN NH2 17 2HN NH2 17 2.914 5.194 -5.373 Start of MODEL 3 1 1H ACE 0 1H ACE 0 -0.908 12.471 -0.889 2 2H ACE 0 2H ACE 0 0.687 12.045 -1.555 3 3H ACE 0 3H ACE 0 0.038 11.151 -0.159 4 H ASP 1 H ASP 1 -2.285 10.209 -0.603 5 HA ASP 1 HA ASP 1 -2.621 9.380 -3.347 6 1HB ASP 1 1HB ASP 1 -0.916 7.929 -1.728 7 2HB ASP 1 2HB ASP 1 -2.438 7.220 -1.227 8 H ALA 2 H ALA 2 -4.330 7.176 -2.859 9 HA ALA 2 HA ALA 2 -6.694 8.536 -2.167 10 1HB ALA 2 1HB ALA 2 -7.719 6.298 -2.468 11 2HB ALA 2 2HB ALA 2 -6.595 6.691 -3.791 12 3HB ALA 2 3HB ALA 2 -6.096 5.568 -2.504 13 H GLU 3 H GLU 3 -7.958 8.502 -0.295 14 HA GLU 3 HA GLU 3 -6.518 8.031 2.076 15 1HB GLU 3 1HB GLU 3 -9.387 8.824 1.468 16 2HB GLU 3 2HB GLU 3 -8.850 8.554 3.115 17 1HG GLU 3 1HG GLU 3 -7.267 10.392 1.292 18 2HG GLU 3 2HG GLU 3 -8.716 10.983 2.082 19 H PHE 4 H PHE 4 -8.218 5.969 -0.043 20 HA PHE 4 HA PHE 4 -8.495 3.998 2.111 21 1HB PHE 4 1HB PHE 4 -10.259 4.545 -0.352 22 2HB PHE 4 2HB PHE 4 -10.488 3.175 0.716 23 HD1 PHE 4 1HD PHE 4 -10.830 3.784 3.255 24 HD2 PHE 4 2HD PHE 4 -11.461 6.482 0.042 25 HE1 PHE 4 1HE PHE 4 -12.326 5.173 4.716 26 HE2 PHE 4 2HE PHE 4 -12.958 7.871 1.502 27 HZ PHE 4 HZ PHE 4 -13.373 7.200 3.821 28 H ARG 5 H ARG 5 -7.434 2.095 1.742 29 HA ARG 5 HA ARG 5 -6.877 1.404 -0.999 30 1HB ARG 5 1HB ARG 5 -4.739 1.795 1.149 31 2HB ARG 5 2HB ARG 5 -4.442 0.889 -0.322 32 1HG ARG 5 1HG ARG 5 -5.164 2.945 -1.648 33 2HG ARG 5 2HG ARG 5 -5.252 3.828 -0.137 34 1HD ARG 5 1HD ARG 5 -2.967 4.003 0.047 35 2HD ARG 5 2HD ARG 5 -2.694 2.359 -0.494 36 HE ARG 5 HE ARG 5 -2.947 4.760 -2.219 37 1HH1 ARG 5 2HH1 ARG 5 -2.426 1.291 -1.955 38 2HH1 ARG 5 1HH1 ARG 5 -2.062 1.087 -3.636 39 1HH2 ARG 5 2HH2 ARG 5 -2.385 4.507 -4.421 40 2HH2 ARG 5 1HH2 ARG 5 -1.973 2.940 -5.034 41 H HIS 6 H HIS 6 -5.800 -0.908 -1.051 42 HA HIS 6 HA HIS 6 -7.218 -2.525 0.875 43 1HB HIS 6 1HB HIS 6 -6.585 -4.394 -0.582 44 2HB HIS 6 2HB HIS 6 -7.412 -3.120 -1.456 45 HD2 HIS 6 2HD HIS 6 -3.680 -4.426 -1.053 46 HE1 HIS 6 1HE HIS 6 -4.035 -2.343 -4.747 47 HE2 HIS 6 2HE HIS 6 -2.488 -3.712 -3.189 48 H ASP 7 H ASP 7 -4.192 -1.004 0.616 49 HA ASP 7 HA ASP 7 -2.571 -3.055 1.617 50 1HB ASP 7 1HB ASP 7 -2.238 -0.029 1.867 51 2HB ASP 7 2HB ASP 7 -0.966 -1.212 2.094 52 H SER 8 H SER 8 -3.246 -3.982 3.595 53 HA SER 8 HA SER 8 -4.354 -2.287 5.608 54 1HB SER 8 1HB SER 8 -5.298 -4.519 5.274 55 2HB SER 8 2HB SER 8 -3.735 -5.271 5.525 56 HG SER 8 HG SER 8 -3.765 -4.482 7.734 57 H GLY 9 H GLY 9 -2.029 -1.115 5.374 58 1HA GLY 9 1HA GLY 9 -0.699 -1.151 7.717 59 2HA GLY 9 2HA GLY 9 0.099 -2.431 6.825 60 H TYR 10 H TYR 10 -1.332 0.711 5.698 61 HA TYR 10 HA TYR 10 1.332 1.685 5.078 62 1HB TYR 10 1HB TYR 10 0.331 0.226 3.153 63 2HB TYR 10 2HB TYR 10 -0.959 1.407 3.037 64 HD1 TYR 10 1HD TYR 10 2.594 0.747 2.377 65 HD2 TYR 10 2HD TYR 10 -0.546 3.641 2.113 66 HE1 TYR 10 1HE TYR 10 4.001 2.139 0.782 67 HE2 TYR 10 2HE TYR 10 0.871 5.023 0.518 68 HH TYR 10 HH TYR 10 2.789 5.244 -0.451 69 H GLU 11 H GLU 11 1.459 3.899 5.249 70 HA GLU 11 HA GLU 11 -1.045 5.176 5.950 71 1HB GLU 11 1HB GLU 11 1.658 5.323 6.937 72 2HB GLU 11 2HB GLU 11 1.218 6.912 6.343 73 1HG GLU 11 1HG GLU 11 -0.605 5.305 8.184 74 2HG GLU 11 2HG GLU 11 0.625 6.389 8.803 75 H VAL 12 H VAL 12 -1.634 7.279 5.045 76 HA VAL 12 HA VAL 12 -0.955 7.342 2.246 77 HB VAL 12 HB VAL 12 -2.818 9.135 3.805 78 1HG1 VAL 12 1HG1 VAL 12 -2.266 9.907 1.543 79 2HG1 VAL 12 2HG1 VAL 12 -2.752 8.330 0.877 80 3HG1 VAL 12 3HG1 VAL 12 -3.964 9.383 1.644 81 1HG2 VAL 12 1HG2 VAL 12 -3.306 6.380 2.640 82 2HG2 VAL 12 2HG2 VAL 12 -3.532 6.918 4.322 83 3HG2 VAL 12 3HG2 VAL 12 -4.612 7.521 3.042 84 H HIS 13 H HIS 13 1.407 7.841 3.052 85 HA HIS 13 HA HIS 13 1.613 10.764 3.079 86 1HB HIS 13 1HB HIS 13 3.331 8.711 4.488 87 2HB HIS 13 2HB HIS 13 3.835 10.372 4.245 88 HD2 HIS 13 2HD HIS 13 0.477 8.827 5.779 89 HE1 HIS 13 1HE HIS 13 1.856 11.996 8.261 90 HE2 HIS 13 2HE HIS 13 0.013 10.225 7.858 91 H HIS 14 H HIS 14 2.972 7.609 1.999 92 HA HIS 14 HA HIS 14 4.535 9.060 0.011 93 1HB HIS 14 1HB HIS 14 5.738 7.451 1.408 94 2HB HIS 14 2HB HIS 14 4.645 6.171 0.920 95 HD2 HIS 14 2HD HIS 14 5.869 4.626 -0.950 96 HE1 HIS 14 1HE HIS 14 8.089 7.663 -2.940 97 HE2 HIS 14 2HE HIS 14 7.543 5.137 -2.802 98 H GLN 15 H GLN 15 4.029 9.009 -2.151 99 HA GLN 15 HA GLN 15 1.469 8.047 -2.814 100 1HB GLN 15 1HB GLN 15 2.601 10.090 -3.797 101 2HB GLN 15 2HB GLN 15 3.672 9.022 -4.684 102 1HG GLN 15 1HG GLN 15 1.867 8.103 -5.981 103 2HG GLN 15 2HG GLN 15 0.649 8.743 -4.896 104 1HE2 GLN 15 2HE2 GLN 15 0.347 11.037 -4.767 105 2HE2 GLN 15 1HE2 GLN 15 0.660 12.050 -6.137 106 H LYS 16 H LYS 16 0.855 6.284 -4.154 107 HA LYS 16 HA LYS 16 3.028 4.459 -4.880 108 1HB LYS 16 1HB LYS 16 1.887 3.854 -2.673 109 2HB LYS 16 2HB LYS 16 0.449 3.513 -3.614 110 1HG LYS 16 1HG LYS 16 1.912 1.969 -5.070 111 2HG LYS 16 2HG LYS 16 3.177 2.174 -3.874 112 1HD LYS 16 1HD LYS 16 0.388 1.035 -3.365 113 2HD LYS 16 2HD LYS 16 1.882 0.121 -3.411 114 1HE LYS 16 1HE LYS 16 2.739 1.353 -1.438 115 2HE LYS 16 2HE LYS 16 1.311 2.370 -1.422 116 1HZ LYS 16 1HZ LYS 16 1.337 -0.542 -1.032 117 2HZ LYS 16 2HZ LYS 16 1.094 0.581 0.128 118 3HZ LYS 16 3HZ LYS 16 -0.009 0.382 -1.059 119 1HN NH2 17 1HN NH2 17 -0.478 5.147 -6.934 120 2HN NH2 17 2HN NH2 17 -0.236 5.707 -5.287 Start of MODEL 4 1 1H ACE 0 1H ACE 0 3.260 -11.455 6.280 2 2H ACE 0 2H ACE 0 2.147 -11.822 4.940 3 3H ACE 0 3H ACE 0 1.533 -11.733 6.608 4 H ASP 1 H ASP 1 3.963 -9.499 5.306 5 HA ASP 1 HA ASP 1 2.011 -7.501 4.666 6 1HB ASP 1 1HB ASP 1 2.121 -7.492 7.197 7 2HB ASP 1 2HB ASP 1 3.868 -7.368 7.121 8 H ALA 2 H ALA 2 5.406 -8.434 5.392 9 HA ALA 2 HA ALA 2 6.443 -6.241 3.846 10 1HB ALA 2 1HB ALA 2 8.613 -7.251 4.404 11 2HB ALA 2 2HB ALA 2 7.592 -7.132 5.857 12 3HB ALA 2 3HB ALA 2 7.793 -8.699 5.036 13 H GLU 3 H GLU 3 5.868 -9.777 3.491 14 HA GLU 3 HA GLU 3 7.026 -9.776 0.890 15 1HB GLU 3 1HB GLU 3 5.261 -12.044 1.580 16 2HB GLU 3 2HB GLU 3 6.942 -12.047 1.083 17 1HG GLU 3 1HG GLU 3 7.107 -12.798 3.301 18 2HG GLU 3 2HG GLU 3 7.420 -11.084 3.487 19 H PHE 4 H PHE 4 3.918 -9.071 2.322 20 HA PHE 4 HA PHE 4 2.814 -8.842 -0.377 21 1HB PHE 4 1HB PHE 4 1.518 -9.971 2.177 22 2HB PHE 4 2HB PHE 4 0.626 -9.657 0.702 23 HD1 PHE 4 1HD PHE 4 1.341 -10.928 -1.408 24 HD2 PHE 4 2HD PHE 4 2.596 -12.024 2.495 25 HE1 PHE 4 1HE PHE 4 1.893 -13.234 -2.233 26 HE2 PHE 4 2HE PHE 4 3.148 -14.330 1.670 27 HZ PHE 4 HZ PHE 4 2.790 -14.907 -0.684 28 H ARG 5 H ARG 5 3.239 -6.558 -0.274 29 HA ARG 5 HA ARG 5 2.527 -5.043 1.936 30 1HB ARG 5 1HB ARG 5 2.962 -4.318 -1.000 31 2HB ARG 5 2HB ARG 5 2.669 -3.102 0.228 32 1HG ARG 5 1HG ARG 5 4.804 -5.113 0.853 33 2HG ARG 5 2HG ARG 5 5.164 -3.988 -0.442 34 1HD ARG 5 1HD ARG 5 5.952 -2.955 1.593 35 2HD ARG 5 2HD ARG 5 4.502 -2.085 1.132 36 HE ARG 5 HE ARG 5 4.316 -4.336 3.095 37 1HH1 ARG 5 1HH1 ARG 5 3.625 -1.016 2.179 38 2HH1 ARG 5 2HH1 ARG 5 2.881 -0.616 3.690 39 1HH2 ARG 5 2HH2 ARG 5 3.524 -3.741 5.176 40 2HH2 ARG 5 1HH2 ARG 5 2.691 -2.233 5.351 41 H HIS 6 H HIS 6 0.648 -3.785 2.398 42 HA HIS 6 HA HIS 6 -1.518 -3.816 0.506 43 1HB HIS 6 1HB HIS 6 -3.080 -4.809 2.255 44 2HB HIS 6 2HB HIS 6 -2.027 -5.915 1.395 45 HD2 HIS 6 2HD HIS 6 -0.168 -4.086 4.235 46 HE1 HIS 6 1HE HIS 6 -1.312 -7.887 5.767 47 HE2 HIS 6 2HE HIS 6 0.141 -5.775 6.117 48 H ASP 7 H ASP 7 -3.455 -2.554 1.467 49 HA ASP 7 HA ASP 7 -2.434 -0.155 2.457 50 1HB ASP 7 1HB ASP 7 -5.213 -1.294 2.034 51 2HB ASP 7 2HB ASP 7 -5.027 0.249 2.843 52 H SER 8 H SER 8 -3.437 -3.148 3.923 53 HA SER 8 HA SER 8 -4.420 -2.173 6.339 54 1HB SER 8 1HB SER 8 -4.783 -4.489 5.615 55 2HB SER 8 2HB SER 8 -3.061 -4.809 5.631 56 HG SER 8 HG SER 8 -3.326 -4.056 8.043 57 H GLY 9 H GLY 9 -1.300 -2.026 4.938 58 1HA GLY 9 1HA GLY 9 -0.170 -1.268 7.548 59 2HA GLY 9 2HA GLY 9 0.693 -2.400 6.526 60 H TYR 10 H TYR 10 -1.208 0.621 5.816 61 HA TYR 10 HA TYR 10 1.226 1.838 4.774 62 1HB TYR 10 1HB TYR 10 -0.254 0.427 3.052 63 2HB TYR 10 2HB TYR 10 -1.421 1.722 3.227 64 HD1 TYR 10 1HD TYR 10 1.833 0.765 1.841 65 HD2 TYR 10 2HD TYR 10 -0.942 3.979 2.361 66 HE1 TYR 10 1HE TYR 10 3.047 2.111 0.058 67 HE2 TYR 10 2HE TYR 10 0.281 5.314 0.576 68 HH TYR 10 HH TYR 10 1.978 5.401 -0.756 69 H GLU 11 H GLU 11 0.913 4.187 4.290 70 HA GLU 11 HA GLU 11 -1.432 5.266 5.614 71 1HB GLU 11 1HB GLU 11 1.240 5.298 6.701 72 2HB GLU 11 2HB GLU 11 0.805 6.943 6.282 73 1HG GLU 11 1HG GLU 11 -1.133 5.168 7.809 74 2HG GLU 11 2HG GLU 11 0.138 6.033 8.649 75 H VAL 12 H VAL 12 -1.726 7.661 5.108 76 HA VAL 12 HA VAL 12 -1.230 7.992 2.299 77 HB VAL 12 HB VAL 12 -2.559 9.912 4.208 78 1HG1 VAL 12 1HG1 VAL 12 -2.053 10.720 1.916 79 2HG1 VAL 12 2HG1 VAL 12 -3.018 9.379 1.254 80 3HG1 VAL 12 3HG1 VAL 12 -3.800 10.633 2.247 81 1HG2 VAL 12 1HG2 VAL 12 -3.667 7.862 4.655 82 2HG2 VAL 12 2HG2 VAL 12 -4.704 8.733 3.500 83 3HG2 VAL 12 3HG2 VAL 12 -3.669 7.398 2.936 84 H HIS 13 H HIS 13 1.250 7.880 3.224 85 HA HIS 13 HA HIS 13 2.042 10.694 3.437 86 1HB HIS 13 1HB HIS 13 3.623 8.292 4.385 87 2HB HIS 13 2HB HIS 13 4.021 9.982 4.623 88 HD2 HIS 13 2HD HIS 13 0.756 10.666 5.614 89 HE1 HIS 13 1HE HIS 13 1.966 8.251 8.902 90 HE2 HIS 13 2HE HIS 13 0.282 10.011 8.030 91 H HIS 14 H HIS 14 2.870 7.440 2.085 92 HA HIS 14 HA HIS 14 4.547 8.801 0.126 93 1HB HIS 14 1HB HIS 14 5.547 6.966 1.438 94 2HB HIS 14 2HB HIS 14 4.329 5.861 0.833 95 HD2 HIS 14 2HD HIS 14 5.307 4.402 -1.241 96 HE1 HIS 14 1HE HIS 14 8.050 7.260 -2.796 97 HE2 HIS 14 2HE HIS 14 7.105 4.859 -2.988 98 H GLN 15 H GLN 15 4.346 8.202 -2.176 99 HA GLN 15 HA GLN 15 1.555 7.855 -2.806 100 1HB GLN 15 1HB GLN 15 3.807 9.260 -3.972 101 2HB GLN 15 2HB GLN 15 3.119 8.190 -5.177 102 1HG GLN 15 1HG GLN 15 1.437 10.097 -3.489 103 2HG GLN 15 2HG GLN 15 2.078 10.525 -5.063 104 1HE2 GLN 15 2HE2 GLN 15 -0.547 10.652 -4.767 105 2HE2 GLN 15 1HE2 GLN 15 -1.377 9.367 -5.578 106 H LYS 16 H LYS 16 0.695 6.108 -3.969 107 HA LYS 16 HA LYS 16 2.197 3.708 -3.895 108 1HB LYS 16 1HB LYS 16 -0.519 4.435 -5.015 109 2HB LYS 16 2HB LYS 16 0.142 2.814 -5.103 110 1HG LYS 16 1HG LYS 16 0.441 2.845 -2.589 111 2HG LYS 16 2HG LYS 16 -0.330 4.418 -2.545 112 1HD LYS 16 1HD LYS 16 -2.390 3.440 -3.573 113 2HD LYS 16 2HD LYS 16 -1.619 1.868 -3.629 114 1HE LYS 16 1HE LYS 16 -1.390 1.886 -1.138 115 2HE LYS 16 2HE LYS 16 -2.148 3.465 -1.076 116 1HZ LYS 16 1HZ LYS 16 -4.056 2.378 -2.254 117 2HZ LYS 16 2HZ LYS 16 -3.362 0.937 -1.920 118 3HZ LYS 16 3HZ LYS 16 -3.825 1.922 -0.703 119 1HN NH2 17 1HN NH2 17 2.460 5.512 -7.574 120 2HN NH2 17 2HN NH2 17 1.547 6.207 -6.244 Start of MODEL 5 1 1H ACE 0 1H ACE 0 -5.296 -5.284 -13.892 2 2H ACE 0 2H ACE 0 -6.515 -3.988 -13.850 3 3H ACE 0 3H ACE 0 -6.983 -5.662 -13.469 4 H ASP 1 H ASP 1 -5.237 -6.618 -11.713 5 HA ASP 1 HA ASP 1 -4.673 -4.636 -9.694 6 1HB ASP 1 1HB ASP 1 -7.202 -5.712 -9.764 7 2HB ASP 1 2HB ASP 1 -6.391 -7.022 -8.931 8 H ALA 2 H ALA 2 -3.958 -5.986 -7.567 9 HA ALA 2 HA ALA 2 -2.075 -7.970 -8.603 10 1HB ALA 2 1HB ALA 2 -0.845 -7.499 -6.504 11 2HB ALA 2 2HB ALA 2 -1.135 -6.014 -7.441 12 3HB ALA 2 3HB ALA 2 -2.131 -6.373 -6.010 13 H GLU 3 H GLU 3 -1.565 -9.805 -6.976 14 HA GLU 3 HA GLU 3 -4.115 -10.949 -6.304 15 1HB GLU 3 1HB GLU 3 -2.812 -13.046 -5.994 16 2HB GLU 3 2HB GLU 3 -2.528 -12.323 -7.565 17 1HG GLU 3 1HG GLU 3 -0.696 -11.632 -5.250 18 2HG GLU 3 2HG GLU 3 -0.479 -13.149 -6.099 19 H PHE 4 H PHE 4 -2.265 -8.789 -4.763 20 HA PHE 4 HA PHE 4 -3.109 -9.699 -2.178 21 1HB PHE 4 1HB PHE 4 -0.657 -10.587 -2.991 22 2HB PHE 4 2HB PHE 4 -0.174 -8.974 -2.506 23 HD1 PHE 4 1HD PHE 4 -1.601 -12.153 -1.307 24 HD2 PHE 4 2HD PHE 4 -0.016 -8.375 -0.200 25 HE1 PHE 4 1HE PHE 4 -1.440 -12.919 1.078 26 HE2 PHE 4 2HE PHE 4 0.145 -9.141 2.185 27 HZ PHE 4 HZ PHE 4 -0.569 -11.404 2.795 28 H ARG 5 H ARG 5 -2.382 -7.994 -0.448 29 HA ARG 5 HA ARG 5 -2.037 -5.412 -1.697 30 1HB ARG 5 1HB ARG 5 -4.351 -6.207 0.129 31 2HB ARG 5 2HB ARG 5 -3.881 -4.532 -0.082 32 1HG ARG 5 1HG ARG 5 -4.054 -5.088 -2.672 33 2HG ARG 5 2HG ARG 5 -5.022 -6.447 -2.135 34 1HD ARG 5 1HD ARG 5 -6.229 -4.512 -0.669 35 2HD ARG 5 2HD ARG 5 -5.622 -3.500 -1.964 36 HE ARG 5 HE ARG 5 -7.819 -5.358 -2.149 37 1HH1 ARG 5 2HH2 ARG 5 -5.123 -4.076 -4.015 38 2HH1 ARG 5 1HH2 ARG 5 -5.833 -4.468 -5.546 39 1HH2 ARG 5 1HH1 ARG 5 -8.832 -5.702 -4.169 40 2HH2 ARG 5 2HH1 ARG 5 -8.001 -5.301 -5.634 41 H HIS 6 H HIS 6 -1.278 -3.740 -0.137 42 HA HIS 6 HA HIS 6 -0.386 -4.896 2.398 43 1HB HIS 6 1HB HIS 6 1.245 -3.166 0.518 44 2HB HIS 6 2HB HIS 6 1.723 -3.592 2.149 45 HD2 HIS 6 2HD HIS 6 0.976 -6.851 1.971 46 HE1 HIS 6 1HE HIS 6 3.758 -6.831 -1.249 47 HE2 HIS 6 2HE HIS 6 2.513 -8.263 0.509 48 H ASP 7 H ASP 7 -2.663 -3.059 1.294 49 HA ASP 7 HA ASP 7 -2.094 -0.495 2.219 50 1HB ASP 7 1HB ASP 7 -4.794 -1.903 1.972 51 2HB ASP 7 2HB ASP 7 -4.567 -0.170 2.095 52 H SER 8 H SER 8 -2.860 -3.522 3.779 53 HA SER 8 HA SER 8 -4.173 -2.533 6.032 54 1HB SER 8 1HB SER 8 -3.650 -4.725 7.031 55 2HB SER 8 2HB SER 8 -4.201 -4.917 5.378 56 HG SER 8 HG SER 8 -1.586 -5.272 6.473 57 H GLY 9 H GLY 9 -0.957 -2.154 4.906 58 1HA GLY 9 1HA GLY 9 -0.127 -1.218 7.576 59 2HA GLY 9 2HA GLY 9 0.923 -2.258 6.635 60 H TYR 10 H TYR 10 -1.248 0.486 5.652 61 HA TYR 10 HA TYR 10 1.142 1.912 4.731 62 1HB TYR 10 1HB TYR 10 -0.266 0.445 2.996 63 2HB TYR 10 2HB TYR 10 -1.503 1.671 3.193 64 HD1 TYR 10 1HD TYR 10 1.750 0.884 1.728 65 HD2 TYR 10 2HD TYR 10 -1.110 3.993 2.408 66 HE1 TYR 10 1HE TYR 10 2.879 2.320 -0.041 67 HE2 TYR 10 2HE TYR 10 0.028 5.418 0.637 68 HH TYR 10 HH TYR 10 1.740 5.618 -0.682 69 H GLU 11 H GLU 11 0.761 4.242 4.366 70 HA GLU 11 HA GLU 11 -1.681 5.205 5.584 71 1HB GLU 11 1HB GLU 11 -0.260 6.879 6.923 72 2HB GLU 11 2HB GLU 11 -0.279 5.226 7.505 73 1HG GLU 11 1HG GLU 11 1.869 4.813 6.196 74 2HG GLU 11 2HG GLU 11 1.908 6.523 5.815 75 H VAL 12 H VAL 12 -1.763 7.745 5.340 76 HA VAL 12 HA VAL 12 -1.367 8.132 2.526 77 HB VAL 12 HB VAL 12 -2.504 10.017 4.596 78 1HG1 VAL 12 1HG1 VAL 12 -2.972 9.813 1.602 79 2HG1 VAL 12 2HG1 VAL 12 -3.717 10.990 2.711 80 3HG1 VAL 12 3HG1 VAL 12 -1.962 11.033 2.414 81 1HG2 VAL 12 1HG2 VAL 12 -3.808 7.735 3.091 82 2HG2 VAL 12 2HG2 VAL 12 -3.755 8.014 4.848 83 3HG2 VAL 12 3HG2 VAL 12 -4.733 9.077 3.808 84 H HIS 13 H HIS 13 1.087 7.945 2.821 85 HA HIS 13 HA HIS 13 2.051 10.682 3.079 86 1HB HIS 13 1HB HIS 13 3.397 8.260 4.307 87 2HB HIS 13 2HB HIS 13 4.109 9.857 4.194 88 HD2 HIS 13 2HD HIS 13 1.767 11.748 5.373 89 HE1 HIS 13 1HE HIS 13 1.638 9.055 8.665 90 HE2 HIS 13 2HE HIS 13 1.057 11.422 7.798 91 H HIS 14 H HIS 14 3.182 7.316 2.270 92 HA HIS 14 HA HIS 14 4.823 8.293 0.183 93 1HB HIS 14 1HB HIS 14 5.334 6.264 1.470 94 2HB HIS 14 2HB HIS 14 3.896 5.483 0.842 95 HD2 HIS 14 2HD HIS 14 4.529 3.837 -1.227 96 HE1 HIS 14 1HE HIS 14 7.898 5.960 -2.727 97 HE2 HIS 14 2HE HIS 14 6.409 3.855 -2.946 98 H GLN 15 H GLN 15 4.548 8.048 -2.110 99 HA GLN 15 HA GLN 15 1.757 8.198 -2.816 100 1HB GLN 15 1HB GLN 15 4.317 8.847 -4.333 101 2HB GLN 15 2HB GLN 15 2.729 8.942 -5.067 102 1HG GLN 15 1HG GLN 15 2.010 10.578 -3.325 103 2HG GLN 15 2HG GLN 15 3.584 10.469 -2.562 104 1HE2 GLN 15 1HE2 GLN 15 4.066 12.607 -2.843 105 2HE2 GLN 15 2HE2 GLN 15 4.449 13.322 -4.373 106 H LYS 16 H LYS 16 0.672 6.683 -4.071 107 HA LYS 16 HA LYS 16 2.037 4.171 -4.418 108 1HB LYS 16 1HB LYS 16 -0.832 5.044 -4.850 109 2HB LYS 16 2HB LYS 16 -0.255 3.415 -5.140 110 1HG LYS 16 1HG LYS 16 0.565 3.321 -2.749 111 2HG LYS 16 2HG LYS 16 -0.123 4.910 -2.478 112 1HD LYS 16 1HD LYS 16 -2.387 4.012 -3.131 113 2HD LYS 16 2HD LYS 16 -1.681 2.420 -3.325 114 1HE LYS 16 1HE LYS 16 -1.026 2.374 -0.939 115 2HE LYS 16 2HE LYS 16 -1.598 4.016 -0.720 116 1HZ LYS 16 1HZ LYS 16 -3.807 3.225 -1.360 117 2HZ LYS 16 2HZ LYS 16 -3.247 1.693 -1.439 118 3HZ LYS 16 3HZ LYS 16 -3.254 2.488 -0.012 119 1HN NH2 17 1HN NH2 17 3.155 5.392 -7.615 120 2HN NH2 17 2HN NH2 17 3.553 5.413 -5.904 Start of MODEL 6 1 1H ACE 0 1H ACE 0 6.443 0.014 9.560 2 2H ACE 0 2H ACE 0 6.723 1.576 8.755 3 3H ACE 0 3H ACE 0 8.097 0.655 9.412 4 H ASP 1 H ASP 1 8.091 -1.771 8.546 5 HA ASP 1 HA ASP 1 8.519 -1.487 5.753 6 1HB ASP 1 1HB ASP 1 9.303 -3.796 6.041 7 2HB ASP 1 2HB ASP 1 9.742 -2.942 7.507 8 H ALA 2 H ALA 2 5.717 -2.123 7.646 9 HA ALA 2 HA ALA 2 4.427 -4.002 6.015 10 1HB ALA 2 1HB ALA 2 3.779 -3.415 8.340 11 2HB ALA 2 2HB ALA 2 3.268 -1.806 7.778 12 3HB ALA 2 3HB ALA 2 2.414 -3.260 7.208 13 H GLU 3 H GLU 3 5.133 -0.575 5.659 14 HA GLU 3 HA GLU 3 3.012 0.040 3.955 15 1HB GLU 3 1HB GLU 3 4.595 1.632 5.228 16 2HB GLU 3 2HB GLU 3 5.751 1.365 3.939 17 1HG GLU 3 1HG GLU 3 4.399 2.423 2.314 18 2HG GLU 3 2HG GLU 3 2.921 2.157 3.218 19 H PHE 4 H PHE 4 5.601 -2.098 3.539 20 HA PHE 4 HA PHE 4 5.294 -1.893 0.629 21 1HB PHE 4 1HB PHE 4 7.558 -1.138 1.746 22 2HB PHE 4 2HB PHE 4 7.775 -2.822 2.181 23 HD1 PHE 4 1HD PHE 4 6.634 -1.107 -0.942 24 HD2 PHE 4 2HD PHE 4 9.377 -3.801 0.854 25 HE1 PHE 4 1HE PHE 4 7.665 -1.553 -3.186 26 HE2 PHE 4 2HE PHE 4 10.408 -4.247 -1.390 27 HZ PHE 4 HZ PHE 4 9.541 -3.118 -3.383 28 H ARG 5 H ARG 5 3.730 -3.488 2.537 29 HA ARG 5 HA ARG 5 4.501 -6.076 1.494 30 1HB ARG 5 1HB ARG 5 3.978 -5.354 4.398 31 2HB ARG 5 2HB ARG 5 3.619 -6.974 3.833 32 1HG ARG 5 1HG ARG 5 6.061 -6.914 2.836 33 2HG ARG 5 2HG ARG 5 6.307 -5.566 3.929 34 1HD ARG 5 1HD ARG 5 5.088 -8.123 5.006 35 2HD ARG 5 2HD ARG 5 6.817 -8.058 4.727 36 HE ARG 5 HE ARG 5 7.012 -6.301 6.377 37 1HH1 ARG 5 2HH1 ARG 5 3.731 -7.524 6.037 38 2HH1 ARG 5 1HH1 ARG 5 3.202 -6.897 7.562 39 1HH2 ARG 5 2HH2 ARG 5 6.311 -5.459 8.383 40 2HH2 ARG 5 1HH2 ARG 5 4.690 -5.747 8.923 41 H HIS 6 H HIS 6 2.036 -4.044 3.199 42 HA HIS 6 HA HIS 6 0.006 -5.084 1.458 43 1HB HIS 6 1HB HIS 6 0.292 -6.675 3.498 44 2HB HIS 6 2HB HIS 6 -0.487 -5.399 4.413 45 HD2 HIS 6 2HD HIS 6 -1.408 -8.242 1.955 46 HE1 HIS 6 1HE HIS 6 -4.974 -6.049 2.715 47 HE2 HIS 6 2HE HIS 6 -3.933 -8.151 1.623 48 H ASP 7 H ASP 7 -1.957 -3.768 1.523 49 HA ASP 7 HA ASP 7 -1.329 -1.088 2.052 50 1HB ASP 7 1HB ASP 7 -3.857 -2.570 1.246 51 2HB ASP 7 2HB ASP 7 -3.902 -0.848 1.567 52 H SER 8 H SER 8 -2.580 -3.728 3.932 53 HA SER 8 HA SER 8 -4.324 -2.338 5.598 54 1HB SER 8 1HB SER 8 -4.322 -4.788 5.445 55 2HB SER 8 2HB SER 8 -2.683 -4.866 6.061 56 HG SER 8 HG SER 8 -3.768 -3.584 7.980 57 H GLY 9 H GLY 9 -0.930 -2.132 5.194 58 1HA GLY 9 1HA GLY 9 -0.702 -0.721 7.776 59 2HA GLY 9 2HA GLY 9 0.519 -1.871 7.270 60 H TYR 10 H TYR 10 -1.366 0.596 5.381 61 HA TYR 10 HA TYR 10 1.221 1.771 4.615 62 1HB TYR 10 1HB TYR 10 -0.036 0.239 2.918 63 2HB TYR 10 2HB TYR 10 -1.353 1.395 2.964 64 HD1 TYR 10 1HD TYR 10 1.771 0.537 1.435 65 HD2 TYR 10 2HD TYR 10 -0.839 3.827 2.255 66 HE1 TYR 10 1HE TYR 10 2.885 1.890 -0.406 67 HE2 TYR 10 2HE TYR 10 0.284 5.168 0.411 68 HH TYR 10 HH TYR 10 1.953 5.259 -0.984 69 H GLU 11 H GLU 11 1.374 3.957 4.855 70 HA GLU 11 HA GLU 11 -1.084 5.304 5.605 71 1HB GLU 11 1HB GLU 11 1.687 5.455 6.473 72 2HB GLU 11 2HB GLU 11 1.152 7.038 5.944 73 1HG GLU 11 1HG GLU 11 -0.599 5.366 7.777 74 2HG GLU 11 2HG GLU 11 0.723 6.307 8.438 75 H VAL 12 H VAL 12 -1.486 7.531 4.741 76 HA VAL 12 HA VAL 12 -1.148 7.437 1.905 77 HB VAL 12 HB VAL 12 -3.197 8.138 3.246 78 1HG1 VAL 12 1HG1 VAL 12 -3.376 10.380 4.039 79 2HG1 VAL 12 2HG1 VAL 12 -1.882 9.709 4.736 80 3HG1 VAL 12 3HG1 VAL 12 -1.796 10.823 3.351 81 1HG2 VAL 12 1HG2 VAL 12 -3.938 9.669 1.531 82 2HG2 VAL 12 2HG2 VAL 12 -2.258 10.065 1.096 83 3HG2 VAL 12 3HG2 VAL 12 -2.898 8.433 0.783 84 H HIS 13 H HIS 13 1.080 8.085 4.145 85 HA HIS 13 HA HIS 13 1.986 10.648 3.413 86 1HB HIS 13 1HB HIS 13 3.393 8.298 4.709 87 2HB HIS 13 2HB HIS 13 4.105 9.889 4.526 88 HD2 HIS 13 2HD HIS 13 0.421 9.155 5.852 89 HE1 HIS 13 1HE HIS 13 2.604 11.240 8.852 90 HE2 HIS 13 2HE HIS 13 0.308 10.289 8.131 91 H HIS 14 H HIS 14 2.849 7.289 2.374 92 HA HIS 14 HA HIS 14 4.602 8.393 0.359 93 1HB HIS 14 1HB HIS 14 5.333 6.448 1.636 94 2HB HIS 14 2HB HIS 14 3.923 5.541 1.125 95 HD2 HIS 14 2HD HIS 14 5.093 3.655 -0.500 96 HE1 HIS 14 1HE HIS 14 7.267 6.321 -3.006 97 HE2 HIS 14 2HE HIS 14 6.603 3.863 -2.542 98 H GLN 15 H GLN 15 4.101 8.621 -1.790 99 HA GLN 15 HA GLN 15 1.350 8.333 -2.437 100 1HB GLN 15 1HB GLN 15 3.702 9.176 -4.189 101 2HB GLN 15 2HB GLN 15 2.008 9.377 -4.592 102 1HG GLN 15 1HG GLN 15 3.533 10.714 -2.316 103 2HG GLN 15 2HG GLN 15 2.812 11.494 -3.710 104 1HE2 GLN 15 1HE2 GLN 15 2.445 10.781 -0.512 105 2HE2 GLN 15 2HE2 GLN 15 0.733 10.961 -0.320 106 H LYS 16 H LYS 16 0.408 6.516 -3.254 107 HA LYS 16 HA LYS 16 2.127 4.359 -4.081 108 1HB LYS 16 1HB LYS 16 0.014 4.243 -2.581 109 2HB LYS 16 2HB LYS 16 -0.889 4.330 -4.080 110 1HG LYS 16 1HG LYS 16 0.409 2.352 -4.949 111 2HG LYS 16 2HG LYS 16 1.247 2.249 -3.413 112 1HD LYS 16 1HD LYS 16 -1.037 2.016 -2.282 113 2HD LYS 16 2HD LYS 16 -1.751 1.905 -3.879 114 1HE LYS 16 1HE LYS 16 -0.200 -0.060 -4.362 115 2HE LYS 16 2HE LYS 16 0.330 0.008 -2.693 116 1HZ LYS 16 1HZ LYS 16 -2.062 -0.215 -2.099 117 2HZ LYS 16 2HZ LYS 16 -2.380 -0.543 -3.667 118 3HZ LYS 16 3HZ LYS 16 -1.406 -1.533 -2.807 119 1HN NH2 17 1HN NH2 17 2.072 5.782 -7.387 120 2HN NH2 17 2HN NH2 17 2.900 5.889 -5.841 Start of MODEL 7 1 1H ACE 0 1H ACE 0 -10.090 -17.559 3.634 2 2H ACE 0 2H ACE 0 -11.512 -17.655 4.699 3 3H ACE 0 3H ACE 0 -9.876 -17.829 5.380 4 H ASP 1 H ASP 1 -11.398 -15.497 3.072 5 HA ASP 1 HA ASP 1 -10.002 -13.340 4.330 6 1HB ASP 1 1HB ASP 1 -12.270 -13.604 2.263 7 2HB ASP 1 2HB ASP 1 -11.466 -12.086 2.608 8 H ALA 2 H ALA 2 -10.933 -13.796 6.561 9 HA ALA 2 HA ALA 2 -13.648 -13.306 7.075 10 1HB ALA 2 1HB ALA 2 -12.194 -14.458 8.655 11 2HB ALA 2 2HB ALA 2 -11.152 -13.021 8.796 12 3HB ALA 2 3HB ALA 2 -12.820 -12.975 9.415 13 H GLU 3 H GLU 3 -10.730 -11.188 6.913 14 HA GLU 3 HA GLU 3 -12.504 -8.914 7.232 15 1HB GLU 3 1HB GLU 3 -9.873 -9.465 8.132 16 2HB GLU 3 2HB GLU 3 -9.681 -8.244 6.890 17 1HG GLU 3 1HG GLU 3 -11.788 -7.950 9.065 18 2HG GLU 3 2HG GLU 3 -10.130 -7.451 9.340 19 H PHE 4 H PHE 4 -12.374 -7.098 5.676 20 HA PHE 4 HA PHE 4 -12.433 -8.010 3.026 21 1HB PHE 4 1HB PHE 4 -13.591 -5.993 4.224 22 2HB PHE 4 2HB PHE 4 -12.055 -5.157 4.106 23 HD1 PHE 4 1HD PHE 4 -14.804 -6.625 2.123 24 HD2 PHE 4 2HD PHE 4 -11.375 -4.126 2.080 25 HE1 PHE 4 1HE PHE 4 -15.417 -5.824 -0.175 26 HE2 PHE 4 2HE PHE 4 -11.988 -3.324 -0.218 27 HZ PHE 4 HZ PHE 4 -14.002 -4.183 -1.318 28 H ARG 5 H ARG 5 -11.082 -7.345 1.202 29 HA ARG 5 HA ARG 5 -8.337 -7.394 1.981 30 1HB ARG 5 1HB ARG 5 -9.717 -7.427 -0.748 31 2HB ARG 5 2HB ARG 5 -7.978 -7.525 -0.554 32 1HG ARG 5 1HG ARG 5 -8.315 -9.568 0.920 33 2HG ARG 5 2HG ARG 5 -10.028 -9.500 0.553 34 1HD ARG 5 1HD ARG 5 -9.469 -9.685 -1.910 35 2HD ARG 5 2HD ARG 5 -7.777 -9.856 -1.486 36 HE ARG 5 HE ARG 5 -9.054 -11.804 0.045 37 1HH1 ARG 5 1HH1 ARG 5 -8.725 -11.073 -3.380 38 2HH1 ARG 5 2HH1 ARG 5 -9.028 -12.701 -3.888 39 1HH2 ARG 5 2HH2 ARG 5 -9.534 -13.938 -0.629 40 2HH2 ARG 5 1HH2 ARG 5 -9.452 -14.350 -2.310 41 H HIS 6 H HIS 6 -7.597 -5.379 2.693 42 HA HIS 6 HA HIS 6 -7.483 -3.314 0.707 43 1HB HIS 6 1HB HIS 6 -8.384 -1.591 2.346 44 2HB HIS 6 2HB HIS 6 -9.553 -2.615 1.536 45 HD2 HIS 6 2HD HIS 6 -7.923 -4.488 4.465 46 HE1 HIS 6 1HE HIS 6 -11.577 -2.884 5.945 47 HE2 HIS 6 2HE HIS 6 -9.627 -4.534 6.359 48 H ASP 7 H ASP 7 -6.169 -1.364 1.693 49 HA ASP 7 HA ASP 7 -3.743 -2.310 2.405 50 1HB ASP 7 1HB ASP 7 -4.944 0.387 3.192 51 2HB ASP 7 2HB ASP 7 -3.230 0.028 3.117 52 H SER 8 H SER 8 -2.976 -3.227 4.318 53 HA SER 8 HA SER 8 -4.324 -2.410 6.769 54 1HB SER 8 1HB SER 8 -3.395 -5.233 6.074 55 2HB SER 8 2HB SER 8 -4.093 -4.746 7.606 56 HG SER 8 HG SER 8 -5.468 -4.419 5.081 57 H GLY 9 H GLY 9 -1.862 -1.387 5.492 58 1HA GLY 9 1HA GLY 9 -0.138 -1.357 7.695 59 2HA GLY 9 2HA GLY 9 0.458 -2.560 6.570 60 H TYR 10 H TYR 10 -1.203 0.637 6.068 61 HA TYR 10 HA TYR 10 1.216 1.721 4.912 62 1HB TYR 10 1HB TYR 10 -0.246 0.291 3.207 63 2HB TYR 10 2HB TYR 10 -1.424 1.580 3.351 64 HD1 TYR 10 1HD TYR 10 1.809 0.596 1.958 65 HD2 TYR 10 2HD TYR 10 -0.922 3.848 2.482 66 HE1 TYR 10 1HE TYR 10 3.022 1.915 0.154 67 HE2 TYR 10 2HE TYR 10 0.300 5.155 0.676 68 HH TYR 10 HH TYR 10 1.927 5.180 -0.735 69 H GLU 11 H GLU 11 1.082 4.044 4.568 70 HA GLU 11 HA GLU 11 -1.309 5.207 5.757 71 1HB GLU 11 1HB GLU 11 1.325 5.218 6.867 72 2HB GLU 11 2HB GLU 11 1.020 6.848 6.301 73 1HG GLU 11 1HG GLU 11 -1.084 5.369 7.917 74 2HG GLU 11 2HG GLU 11 0.249 6.170 8.726 75 H VAL 12 H VAL 12 -1.771 7.444 5.041 76 HA VAL 12 HA VAL 12 -1.136 7.681 2.252 77 HB VAL 12 HB VAL 12 -2.756 9.499 4.043 78 1HG1 VAL 12 1HG1 VAL 12 -2.146 10.496 1.890 79 2HG1 VAL 12 2HG1 VAL 12 -2.794 9.076 1.036 80 3HG1 VAL 12 3HG1 VAL 12 -3.888 10.138 1.953 81 1HG2 VAL 12 1HG2 VAL 12 -3.769 7.389 4.317 82 2HG2 VAL 12 2HG2 VAL 12 -4.713 8.179 3.032 83 3HG2 VAL 12 3HG2 VAL 12 -3.504 6.942 2.615 84 H HIS 13 H HIS 13 1.279 7.879 2.850 85 HA HIS 13 HA HIS 13 1.813 10.745 3.052 86 1HB HIS 13 1HB HIS 13 3.242 8.509 4.504 87 2HB HIS 13 2HB HIS 13 3.954 10.093 4.268 88 HD2 HIS 13 2HD HIS 13 0.466 8.880 5.807 89 HE1 HIS 13 1HE HIS 13 2.039 12.057 8.161 90 HE2 HIS 13 2HE HIS 13 0.089 10.390 7.824 91 H HIS 14 H HIS 14 2.913 7.461 2.035 92 HA HIS 14 HA HIS 14 4.737 8.679 0.148 93 1HB HIS 14 1HB HIS 14 5.482 6.745 1.435 94 2HB HIS 14 2HB HIS 14 4.147 5.785 0.828 95 HD2 HIS 14 2HD HIS 14 5.074 4.119 -1.108 96 HE1 HIS 14 1HE HIS 14 7.990 6.695 -2.830 97 HE2 HIS 14 2HE HIS 14 6.891 4.353 -2.879 98 H GLN 15 H GLN 15 4.512 8.588 -2.119 99 HA GLN 15 HA GLN 15 1.866 8.670 -2.996 100 1HB GLN 15 1HB GLN 15 4.496 8.561 -4.533 101 2HB GLN 15 2HB GLN 15 2.943 8.861 -5.288 102 1HG GLN 15 1HG GLN 15 2.612 10.885 -3.913 103 2HG GLN 15 2HG GLN 15 4.083 10.557 -3.018 104 1HE2 GLN 15 2HE2 GLN 15 3.153 12.780 -4.813 105 2HE2 GLN 15 1HE2 GLN 15 4.426 13.021 -5.963 106 H LYS 16 H LYS 16 0.632 7.212 -4.266 107 HA LYS 16 HA LYS 16 1.833 4.709 -5.041 108 1HB LYS 16 1HB LYS 16 1.175 4.491 -2.585 109 2HB LYS 16 2HB LYS 16 -0.491 4.635 -3.106 110 1HG LYS 16 1HG LYS 16 -0.371 2.629 -4.429 111 2HG LYS 16 2HG LYS 16 1.381 2.601 -4.377 112 1HD LYS 16 1HD LYS 16 0.519 0.918 -2.824 113 2HD LYS 16 2HD LYS 16 1.291 2.192 -1.902 114 1HE LYS 16 1HE LYS 16 -0.998 3.260 -1.581 115 2HE LYS 16 2HE LYS 16 -1.711 1.865 -2.367 116 1HZ LYS 16 1HZ LYS 16 -0.188 1.897 0.138 117 2HZ LYS 16 2HZ LYS 16 -1.749 1.468 -0.077 118 3HZ LYS 16 3HZ LYS 16 -0.554 0.514 -0.648 119 1HN NH2 17 1HN NH2 17 -0.843 4.291 -7.311 120 2HN NH2 17 2HN NH2 17 0.456 3.497 -6.436 Start of MODEL 8 1 1H ACE 0 1H ACE 0 11.622 -2.395 10.139 2 2H ACE 0 2H ACE 0 10.188 -3.244 10.764 3 3H ACE 0 3H ACE 0 10.555 -1.592 11.315 4 H ASP 1 H ASP 1 8.154 -1.473 10.594 5 HA ASP 1 HA ASP 1 7.658 -1.484 7.805 6 1HB ASP 1 1HB ASP 1 5.505 -0.522 8.606 7 2HB ASP 1 2HB ASP 1 6.002 -1.780 9.720 8 H ALA 2 H ALA 2 9.101 0.818 10.022 9 HA ALA 2 HA ALA 2 8.464 3.151 8.542 10 1HB ALA 2 1HB ALA 2 10.180 4.180 9.978 11 2HB ALA 2 2HB ALA 2 9.092 3.147 10.936 12 3HB ALA 2 3HB ALA 2 10.718 2.567 10.505 13 H GLU 3 H GLU 3 10.797 0.529 8.227 14 HA GLU 3 HA GLU 3 12.524 2.061 6.552 15 1HB GLU 3 1HB GLU 3 12.436 -0.940 7.095 16 2HB GLU 3 2HB GLU 3 13.732 -0.101 6.266 17 1HG GLU 3 1HG GLU 3 14.100 1.307 8.328 18 2HG GLU 3 2HG GLU 3 12.853 0.391 9.151 19 H PHE 4 H PHE 4 9.785 -0.191 6.220 20 HA PHE 4 HA PHE 4 9.499 0.625 3.488 21 1HB PHE 4 1HB PHE 4 11.144 -1.453 3.730 22 2HB PHE 4 2HB PHE 4 9.707 -2.356 4.164 23 HD1 PHE 4 1HD PHE 4 11.600 -0.882 1.464 24 HD2 PHE 4 2HD PHE 4 7.868 -2.618 2.497 25 HE1 PHE 4 1HE PHE 4 11.103 -1.260 -0.967 26 HE2 PHE 4 2HE PHE 4 7.371 -2.996 0.066 27 HZ PHE 4 HZ PHE 4 8.995 -2.313 -1.637 28 H ARG 5 H ARG 5 7.349 0.974 3.209 29 HA ARG 5 HA ARG 5 5.601 -0.112 5.191 30 1HB ARG 5 1HB ARG 5 5.179 1.832 2.871 31 2HB ARG 5 2HB ARG 5 3.875 1.332 3.930 32 1HG ARG 5 1HG ARG 5 6.007 2.088 5.661 33 2HG ARG 5 2HG ARG 5 5.973 3.309 4.404 34 1HD ARG 5 1HD ARG 5 4.458 4.066 6.125 35 2HD ARG 5 2HD ARG 5 3.456 3.528 4.792 36 HE ARG 5 HE ARG 5 2.785 1.620 6.057 37 1HH1 ARG 5 1HH2 ARG 5 4.570 3.928 8.000 38 2HH1 ARG 5 2HH2 ARG 5 4.963 2.784 9.239 39 1HH2 ARG 5 2HH1 ARG 5 2.658 0.390 8.001 40 2HH2 ARG 5 1HH1 ARG 5 3.652 0.824 9.352 41 H HIS 6 H HIS 6 3.462 -1.138 4.529 42 HA HIS 6 HA HIS 6 3.643 -2.463 1.934 43 1HB HIS 6 1HB HIS 6 2.973 -3.861 4.539 44 2HB HIS 6 2HB HIS 6 2.944 -4.584 2.943 45 HD2 HIS 6 2HD HIS 6 5.590 -3.364 5.595 46 HE1 HIS 6 1HE HIS 6 7.616 -5.640 2.624 47 HE2 HIS 6 2HE HIS 6 7.812 -4.384 4.878 48 H ASP 7 H ASP 7 1.471 -3.398 1.261 49 HA ASP 7 HA ASP 7 -0.437 -1.386 1.565 50 1HB ASP 7 1HB ASP 7 -0.570 -4.212 0.424 51 2HB ASP 7 2HB ASP 7 -1.931 -3.110 0.353 52 H SER 8 H SER 8 0.400 -4.260 3.370 53 HA SER 8 HA SER 8 -2.192 -4.722 4.422 54 1HB SER 8 1HB SER 8 -1.029 -6.313 5.926 55 2HB SER 8 2HB SER 8 -0.548 -6.543 4.257 56 HG SER 8 HG SER 8 1.223 -6.497 5.911 57 H GLY 9 H GLY 9 0.005 -2.220 4.814 58 1HA GLY 9 1HA GLY 9 -1.287 -1.224 7.156 59 2HA GLY 9 2HA GLY 9 0.328 -1.802 7.514 60 H TYR 10 H TYR 10 -1.391 0.164 4.977 61 HA TYR 10 HA TYR 10 1.067 1.713 4.650 62 1HB TYR 10 1HB TYR 10 -0.605 0.539 2.856 63 2HB TYR 10 2HB TYR 10 -1.552 1.993 3.105 64 HD1 TYR 10 1HD TYR 10 1.693 0.694 1.878 65 HD2 TYR 10 2HD TYR 10 -0.878 4.101 2.164 66 HE1 TYR 10 1HE TYR 10 3.126 1.927 0.178 67 HE2 TYR 10 2HE TYR 10 0.563 5.323 0.462 68 HH TYR 10 HH TYR 10 2.359 5.274 -0.736 69 H GLU 11 H GLU 11 0.646 4.147 4.139 70 HA GLU 11 HA GLU 11 -1.588 5.195 5.609 71 1HB GLU 11 1HB GLU 11 0.014 6.744 6.913 72 2HB GLU 11 2HB GLU 11 -0.116 5.086 7.464 73 1HG GLU 11 1HG GLU 11 1.943 4.503 6.140 74 2HG GLU 11 2HG GLU 11 2.083 6.178 5.644 75 H VAL 12 H VAL 12 -1.686 7.672 5.359 76 HA VAL 12 HA VAL 12 -1.206 8.147 2.566 77 HB VAL 12 HB VAL 12 -3.340 8.669 3.627 78 1HG1 VAL 12 1HG1 VAL 12 -2.001 9.446 5.811 79 2HG1 VAL 12 2HG1 VAL 12 -2.233 11.042 5.057 80 3HG1 VAL 12 3HG1 VAL 12 -3.643 10.025 5.439 81 1HG2 VAL 12 1HG2 VAL 12 -3.641 10.918 2.720 82 2HG2 VAL 12 2HG2 VAL 12 -1.879 11.169 2.708 83 3HG2 VAL 12 3HG2 VAL 12 -2.610 9.943 1.644 84 H HIS 13 H HIS 13 1.181 8.115 2.678 85 HA HIS 13 HA HIS 13 2.099 10.810 3.227 86 1HB HIS 13 1HB HIS 13 3.475 8.344 4.331 87 2HB HIS 13 2HB HIS 13 4.145 9.963 4.343 88 HD2 HIS 13 2HD HIS 13 2.368 11.850 5.889 89 HE1 HIS 13 1HE HIS 13 1.112 8.697 8.457 90 HE2 HIS 13 2HE HIS 13 1.287 11.256 8.119 91 H HIS 14 H HIS 14 2.960 7.493 2.033 92 HA HIS 14 HA HIS 14 4.584 8.783 -0.015 93 1HB HIS 14 1HB HIS 14 5.667 7.072 1.370 94 2HB HIS 14 2HB HIS 14 4.458 5.895 0.897 95 HD2 HIS 14 2HD HIS 14 5.418 4.291 -1.076 96 HE1 HIS 14 1HE HIS 14 8.015 7.082 -2.965 97 HE2 HIS 14 2HE HIS 14 7.140 4.648 -2.919 98 H GLN 15 H GLN 15 4.235 8.394 -2.251 99 HA GLN 15 HA GLN 15 1.520 7.548 -2.782 100 1HB GLN 15 1HB GLN 15 1.761 8.701 -4.915 101 2HB GLN 15 2HB GLN 15 2.323 9.759 -3.637 102 1HG GLN 15 1HG GLN 15 4.085 9.985 -5.142 103 2HG GLN 15 2HG GLN 15 4.694 8.661 -4.168 104 1HE2 GLN 15 1HE2 GLN 15 5.963 7.909 -5.847 105 2HE2 GLN 15 2HE2 GLN 15 5.327 7.060 -7.217 106 H LYS 16 H LYS 16 1.038 6.036 -4.555 107 HA LYS 16 HA LYS 16 3.281 4.516 -5.574 108 1HB LYS 16 1HB LYS 16 2.335 2.362 -4.810 109 2HB LYS 16 2HB LYS 16 2.904 3.366 -3.492 110 1HG LYS 16 1HG LYS 16 0.806 3.616 -2.605 111 2HG LYS 16 2HG LYS 16 0.065 3.865 -4.173 112 1HD LYS 16 1HD LYS 16 -0.802 1.786 -3.229 113 2HD LYS 16 2HD LYS 16 0.199 1.393 -4.613 114 1HE LYS 16 1HE LYS 16 2.147 1.045 -2.963 115 2HE LYS 16 2HE LYS 16 0.973 1.180 -1.669 116 1HZ LYS 16 1HZ LYS 16 1.308 -1.094 -2.311 117 2HZ LYS 16 2HZ LYS 16 -0.229 -0.657 -2.648 118 3HZ LYS 16 3HZ LYS 16 0.867 -0.784 -3.852 119 1HN NH2 17 1HN NH2 17 0.670 5.492 -8.005 120 2HN NH2 17 2HN NH2 17 1.809 6.290 -6.931 Start of MODEL 9 1 1H ACE 0 1H ACE 0 3.602 5.466 3.230 2 2H ACE 0 2H ACE 0 4.755 6.792 3.516 3 3H ACE 0 3H ACE 0 3.693 6.237 4.832 4 H ASP 1 H ASP 1 5.427 4.190 2.464 5 HA ASP 1 HA ASP 1 7.454 3.534 4.401 6 1HB ASP 1 1HB ASP 1 5.064 2.234 4.653 7 2HB ASP 1 2HB ASP 1 5.698 1.295 3.316 8 H ALA 2 H ALA 2 8.940 1.759 3.480 9 HA ALA 2 HA ALA 2 9.168 2.224 0.607 10 1HB ALA 2 1HB ALA 2 11.113 2.748 2.011 11 2HB ALA 2 2HB ALA 2 11.107 1.093 2.665 12 3HB ALA 2 3HB ALA 2 11.475 1.368 0.946 13 H GLU 3 H GLU 3 8.080 -0.099 2.933 14 HA GLU 3 HA GLU 3 8.581 -2.306 1.150 15 1HB GLU 3 1HB GLU 3 8.856 -2.485 3.663 16 2HB GLU 3 2HB GLU 3 7.123 -2.285 3.828 17 1HG GLU 3 1HG GLU 3 6.697 -4.327 2.540 18 2HG GLU 3 2HG GLU 3 8.395 -4.483 2.134 19 H PHE 4 H PHE 4 7.046 -3.255 -0.179 20 HA PHE 4 HA PHE 4 4.698 -1.782 -0.702 21 1HB PHE 4 1HB PHE 4 5.746 -4.574 -1.456 22 2HB PHE 4 2HB PHE 4 4.308 -3.886 -2.184 23 HD1 PHE 4 1HD PHE 4 4.516 -1.814 -3.582 24 HD2 PHE 4 2HD PHE 4 7.910 -3.954 -2.202 25 HE1 PHE 4 1HE PHE 4 5.934 -0.682 -5.316 26 HE2 PHE 4 2HE PHE 4 9.329 -2.822 -3.936 27 HZ PHE 4 HZ PHE 4 8.324 -1.200 -5.472 28 H ARG 5 H ARG 5 2.931 -1.753 0.608 29 HA ARG 5 HA ARG 5 1.956 -4.333 1.460 30 1HB ARG 5 1HB ARG 5 2.450 -1.941 3.292 31 2HB ARG 5 2HB ARG 5 1.345 -3.229 3.729 32 1HG ARG 5 1HG ARG 5 3.294 -4.871 3.297 33 2HG ARG 5 2HG ARG 5 4.338 -3.467 3.200 34 1HD ARG 5 1HD ARG 5 2.811 -3.072 5.562 35 2HD ARG 5 2HD ARG 5 3.221 -4.776 5.574 36 HE ARG 5 HE ARG 5 5.571 -4.203 5.567 37 1HH1 ARG 5 1HH2 ARG 5 3.422 -1.435 5.867 38 2HH1 ARG 5 2HH2 ARG 5 4.693 -0.329 6.268 39 1HH2 ARG 5 1HH1 ARG 5 7.231 -2.772 6.214 40 2HH2 ARG 5 2HH1 ARG 5 6.865 -1.108 6.530 41 H HIS 6 H HIS 6 -0.416 -4.141 2.236 42 HA HIS 6 HA HIS 6 -1.848 -2.453 0.474 43 1HB HIS 6 1HB HIS 6 -2.805 -4.152 2.795 44 2HB HIS 6 2HB HIS 6 -3.836 -3.409 1.589 45 HD2 HIS 6 2HD HIS 6 -2.541 -6.788 2.188 46 HE1 HIS 6 1HE HIS 6 -2.430 -6.460 -2.054 47 HE2 HIS 6 2HE HIS 6 -2.273 -8.044 -0.013 48 H ASP 7 H ASP 7 -3.665 -0.972 1.313 49 HA ASP 7 HA ASP 7 -2.460 1.056 2.753 50 1HB ASP 7 1HB ASP 7 -5.423 0.519 2.236 51 2HB ASP 7 2HB ASP 7 -4.781 2.048 2.801 52 H SER 8 H SER 8 -4.038 -1.889 3.716 53 HA SER 8 HA SER 8 -5.137 -1.059 6.137 54 1HB SER 8 1HB SER 8 -3.998 -3.819 5.541 55 2HB SER 8 2HB SER 8 -5.284 -3.421 6.663 56 HG SER 8 HG SER 8 -6.697 -3.001 4.969 57 H GLY 9 H GLY 9 -1.869 -1.399 5.049 58 1HA GLY 9 1HA GLY 9 -0.908 -0.939 7.777 59 2HA GLY 9 2HA GLY 9 -0.266 -2.318 6.907 60 H TYR 10 H TYR 10 -1.225 0.942 5.645 61 HA TYR 10 HA TYR 10 1.511 1.737 5.327 62 1HB TYR 10 1HB TYR 10 1.042 0.090 3.429 63 2HB TYR 10 2HB TYR 10 -0.345 1.053 2.961 64 HD1 TYR 10 1HD TYR 10 3.230 0.631 2.667 65 HD2 TYR 10 2HD TYR 10 0.031 3.416 2.101 66 HE1 TYR 10 1HE TYR 10 4.705 2.026 1.136 67 HE2 TYR 10 2HE TYR 10 1.517 4.801 0.572 68 HH TYR 10 HH TYR 10 3.450 5.000 -0.357 69 H GLU 11 H GLU 11 1.496 3.890 5.718 70 HA GLU 11 HA GLU 11 -1.001 5.231 5.703 71 1HB GLU 11 1HB GLU 11 1.829 6.224 6.257 72 2HB GLU 11 2HB GLU 11 0.385 7.186 6.502 73 1HG GLU 11 1HG GLU 11 -0.449 5.191 7.986 74 2HG GLU 11 2HG GLU 11 1.220 4.655 7.966 75 H VAL 12 H VAL 12 -1.473 7.251 4.509 76 HA VAL 12 HA VAL 12 -0.669 6.853 1.771 77 HB VAL 12 HB VAL 12 -3.026 7.241 2.664 78 1HG1 VAL 12 1HG1 VAL 12 -2.308 9.223 4.086 79 2HG1 VAL 12 2HG1 VAL 12 -2.227 10.161 2.576 80 3HG1 VAL 12 3HG1 VAL 12 -3.773 9.454 3.102 81 1HG2 VAL 12 1HG2 VAL 12 -3.706 8.463 0.656 82 2HG2 VAL 12 2HG2 VAL 12 -2.032 9.016 0.407 83 3HG2 VAL 12 3HG2 VAL 12 -2.427 7.285 0.273 84 H HIS 13 H HIS 13 1.189 7.965 3.981 85 HA HIS 13 HA HIS 13 1.613 10.670 3.361 86 1HB HIS 13 1HB HIS 13 3.518 8.615 4.517 87 2HB HIS 13 2HB HIS 13 3.758 10.351 4.533 88 HD2 HIS 13 2HD HIS 13 0.416 10.809 5.451 89 HE1 HIS 13 1HE HIS 13 1.887 9.037 9.030 90 HE2 HIS 13 2HE HIS 13 0.014 10.453 7.942 91 H HIS 14 H HIS 14 3.137 7.593 2.206 92 HA HIS 14 HA HIS 14 4.453 9.158 0.127 93 1HB HIS 14 1HB HIS 14 5.890 7.704 1.450 94 2HB HIS 14 2HB HIS 14 4.884 6.316 1.086 95 HD2 HIS 14 2HD HIS 14 6.442 4.825 -0.595 96 HE1 HIS 14 1HE HIS 14 7.652 7.942 -3.228 97 HE2 HIS 14 2HE HIS 14 7.762 5.412 -2.694 98 H GLN 15 H GLN 15 3.459 9.326 -1.814 99 HA GLN 15 HA GLN 15 1.062 8.064 -2.291 100 1HB GLN 15 1HB GLN 15 3.030 9.502 -4.104 101 2HB GLN 15 2HB GLN 15 1.522 8.862 -4.726 102 1HG GLN 15 1HG GLN 15 1.099 11.163 -4.134 103 2HG GLN 15 2HG GLN 15 0.297 10.182 -2.923 104 1HE2 GLN 15 1HE2 GLN 15 0.610 10.693 -0.901 105 2HE2 GLN 15 2HE2 GLN 15 1.956 11.551 -0.227 106 H LYS 16 H LYS 16 0.427 6.298 -3.629 107 HA LYS 16 HA LYS 16 2.580 4.707 -4.774 108 1HB LYS 16 1HB LYS 16 1.703 2.653 -3.699 109 2HB LYS 16 2HB LYS 16 2.412 3.783 -2.563 110 1HG LYS 16 1HG LYS 16 0.241 4.544 -1.809 111 2HG LYS 16 2HG LYS 16 -0.579 3.756 -3.142 112 1HD LYS 16 1HD LYS 16 -0.074 1.544 -2.257 113 2HD LYS 16 2HD LYS 16 1.022 2.205 -1.060 114 1HE LYS 16 1HE LYS 16 -1.009 1.758 0.130 115 2HE LYS 16 2HE LYS 16 -0.983 3.496 -0.094 116 1HZ LYS 16 1HZ LYS 16 -2.315 3.034 -2.161 117 2HZ LYS 16 2HZ LYS 16 -2.548 1.524 -1.585 118 3HZ LYS 16 3HZ LYS 16 -3.085 2.813 -0.738 119 1HN NH2 17 1HN NH2 17 0.187 3.270 -7.014 120 2HN NH2 17 2HN NH2 17 1.662 2.934 -6.122 Start of MODEL 10 1 1H ACE 0 1H ACE 0 1.352 -10.235 -5.480 2 2H ACE 0 2H ACE 0 1.732 -9.795 -7.163 3 3H ACE 0 3H ACE 0 0.966 -11.361 -6.804 4 H ASP 1 H ASP 1 0.410 -7.864 -6.039 5 HA ASP 1 HA ASP 1 -2.208 -8.078 -7.252 6 1HB ASP 1 1HB ASP 1 -1.890 -8.691 -4.569 7 2HB ASP 1 2HB ASP 1 -2.030 -6.948 -4.449 8 H ALA 2 H ALA 2 -3.371 -5.746 -6.493 9 HA ALA 2 HA ALA 2 -1.412 -3.808 -7.477 10 1HB ALA 2 1HB ALA 2 -4.457 -3.766 -7.413 11 2HB ALA 2 2HB ALA 2 -3.416 -2.519 -8.141 12 3HB ALA 2 3HB ALA 2 -3.447 -4.163 -8.823 13 H GLU 3 H GLU 3 -1.432 -1.608 -6.536 14 HA GLU 3 HA GLU 3 -1.548 -1.808 -3.704 15 1HB GLU 3 1HB GLU 3 -0.868 0.511 -5.564 16 2HB GLU 3 2HB GLU 3 -0.731 0.590 -3.819 17 1HG GLU 3 1HG GLU 3 0.799 -1.466 -3.945 18 2HG GLU 3 2HG GLU 3 0.786 -1.285 -5.688 19 H PHE 4 H PHE 4 -4.000 -1.619 -5.805 20 HA PHE 4 HA PHE 4 -5.388 0.668 -4.776 21 1HB PHE 4 1HB PHE 4 -5.450 -0.724 -7.103 22 2HB PHE 4 2HB PHE 4 -6.622 -1.702 -6.242 23 HD1 PHE 4 1HD PHE 4 -8.800 -0.792 -5.637 24 HD2 PHE 4 2HD PHE 4 -5.966 1.561 -7.746 25 HE1 PHE 4 1HE PHE 4 -10.603 0.851 -6.228 26 HE2 PHE 4 2HE PHE 4 -7.770 3.204 -8.336 27 HZ PHE 4 HZ PHE 4 -10.067 2.829 -7.570 28 H ARG 5 H ARG 5 -4.622 -2.294 -3.432 29 HA ARG 5 HA ARG 5 -7.094 -3.130 -2.482 30 1HB ARG 5 1HB ARG 5 -4.237 -3.546 -1.497 31 2HB ARG 5 2HB ARG 5 -5.601 -4.294 -0.691 32 1HG ARG 5 1HG ARG 5 -5.132 -4.606 -3.686 33 2HG ARG 5 2HG ARG 5 -4.402 -5.688 -2.517 34 1HD ARG 5 1HD ARG 5 -6.764 -6.119 -1.595 35 2HD ARG 5 2HD ARG 5 -7.386 -5.225 -2.967 36 HE ARG 5 HE ARG 5 -5.707 -7.075 -4.153 37 1HH1 ARG 5 1HH1 ARG 5 -8.619 -7.171 -2.201 38 2HH1 ARG 5 2HH1 ARG 5 -8.967 -8.830 -2.561 39 1HH2 ARG 5 2HH2 ARG 5 -6.046 -9.343 -4.456 40 2HH2 ARG 5 1HH2 ARG 5 -7.572 -10.019 -3.993 41 H HIS 6 H HIS 6 -7.741 -3.119 -0.080 42 HA HIS 6 HA HIS 6 -7.895 -0.474 0.804 43 1HB HIS 6 1HB HIS 6 -8.901 -1.526 2.857 44 2HB HIS 6 2HB HIS 6 -9.670 -1.932 1.336 45 HD2 HIS 6 2HD HIS 6 -7.857 -3.679 4.286 46 HE1 HIS 6 1HE HIS 6 -8.763 -6.683 1.411 47 HE2 HIS 6 2HE HIS 6 -7.878 -6.178 3.790 48 H ASP 7 H ASP 7 -6.409 0.755 1.837 49 HA ASP 7 HA ASP 7 -3.949 -0.271 2.544 50 1HB ASP 7 1HB ASP 7 -5.356 2.269 3.493 51 2HB ASP 7 2HB ASP 7 -3.645 1.954 3.707 52 H SER 8 H SER 8 -3.632 -1.719 4.248 53 HA SER 8 HA SER 8 -4.962 -1.047 6.747 54 1HB SER 8 1HB SER 8 -4.981 -3.650 7.104 55 2HB SER 8 2HB SER 8 -6.244 -2.908 6.142 56 HG SER 8 HG SER 8 -5.128 -3.517 4.216 57 H GLY 9 H GLY 9 -2.154 -0.839 5.315 58 1HA GLY 9 1HA GLY 9 -0.623 -1.230 7.684 59 2HA GLY 9 2HA GLY 9 -0.292 -2.487 6.509 60 H TYR 10 H TYR 10 -1.228 0.924 5.796 61 HA TYR 10 HA TYR 10 1.469 1.601 5.042 62 1HB TYR 10 1HB TYR 10 0.416 0.210 3.140 63 2HB TYR 10 2HB TYR 10 -0.875 1.393 3.049 64 HD1 TYR 10 1HD TYR 10 2.671 0.737 2.323 65 HD2 TYR 10 2HD TYR 10 -0.500 3.597 2.062 66 HE1 TYR 10 1HE TYR 10 4.035 2.110 0.673 67 HE2 TYR 10 2HE TYR 10 0.874 4.960 0.413 68 HH TYR 10 HH TYR 10 2.769 5.176 -0.600 69 H GLU 11 H GLU 11 1.783 3.830 4.983 70 HA GLU 11 HA GLU 11 -0.510 5.324 5.891 71 1HB GLU 11 1HB GLU 11 2.422 5.517 6.171 72 2HB GLU 11 2HB GLU 11 1.673 7.068 5.846 73 1HG GLU 11 1HG GLU 11 0.596 5.182 7.983 74 2HG GLU 11 2HG GLU 11 1.864 6.341 8.329 75 H VAL 12 H VAL 12 -1.286 7.250 4.849 76 HA VAL 12 HA VAL 12 -1.034 7.029 1.995 77 HB VAL 12 HB VAL 12 -3.158 7.364 3.361 78 1HG1 VAL 12 1HG1 VAL 12 -3.778 9.550 4.066 79 2HG1 VAL 12 2HG1 VAL 12 -2.155 9.251 4.732 80 3HG1 VAL 12 3HG1 VAL 12 -2.351 10.283 3.296 81 1HG2 VAL 12 1HG2 VAL 12 -4.231 8.623 1.600 82 2HG2 VAL 12 2HG2 VAL 12 -2.676 9.329 1.097 83 3HG2 VAL 12 3HG2 VAL 12 -2.975 7.587 0.880 84 H HIS 13 H HIS 13 1.126 8.159 4.041 85 HA HIS 13 HA HIS 13 1.482 10.824 3.155 86 1HB HIS 13 1HB HIS 13 3.484 8.928 4.414 87 2HB HIS 13 2HB HIS 13 3.640 10.669 4.288 88 HD2 HIS 13 2HD HIS 13 0.424 11.226 5.352 89 HE1 HIS 13 1HE HIS 13 1.947 9.490 8.926 90 HE2 HIS 13 2HE HIS 13 0.096 10.953 7.864 91 H HIS 14 H HIS 14 3.139 7.681 2.386 92 HA HIS 14 HA HIS 14 4.531 8.951 0.222 93 1HB HIS 14 1HB HIS 14 5.632 7.272 1.624 94 2HB HIS 14 2HB HIS 14 4.445 6.070 1.158 95 HD2 HIS 14 2HD HIS 14 5.995 4.386 -0.367 96 HE1 HIS 14 1HE HIS 14 7.605 7.314 -3.003 97 HE2 HIS 14 2HE HIS 14 7.454 4.799 -2.415 98 H GLN 15 H GLN 15 3.958 8.955 -1.917 99 HA GLN 15 HA GLN 15 1.358 8.286 -2.587 100 1HB GLN 15 1HB GLN 15 2.042 8.817 -4.902 101 2HB GLN 15 2HB GLN 15 2.672 10.002 -3.776 102 1HG GLN 15 1HG GLN 15 4.857 8.690 -3.727 103 2HG GLN 15 2HG GLN 15 4.212 7.661 -4.990 104 1HE2 GLN 15 2HE2 GLN 15 4.278 8.282 -7.048 105 2HE2 GLN 15 1HE2 GLN 15 4.844 9.812 -7.631 106 H LYS 16 H LYS 16 0.520 6.614 -4.026 107 HA LYS 16 HA LYS 16 2.314 4.359 -4.466 108 1HB LYS 16 1HB LYS 16 0.839 2.769 -3.461 109 2HB LYS 16 2HB LYS 16 1.187 4.007 -2.271 110 1HG LYS 16 1HG LYS 16 -0.971 5.131 -2.765 111 2HG LYS 16 2HG LYS 16 -1.315 3.962 -4.024 112 1HD LYS 16 1HD LYS 16 -1.152 2.131 -2.237 113 2HD LYS 16 2HD LYS 16 -1.057 3.402 -1.035 114 1HE LYS 16 1HE LYS 16 -3.266 4.220 -1.571 115 2HE LYS 16 2HE LYS 16 -3.334 3.293 -3.057 116 1HZ LYS 16 1HZ LYS 16 -4.560 2.302 -1.201 117 2HZ LYS 16 2HZ LYS 16 -3.421 1.298 -1.803 118 3HZ LYS 16 3HZ LYS 16 -3.160 2.074 -0.390 119 1HN NH2 17 1HN NH2 17 0.260 3.367 -7.215 120 2HN NH2 17 2HN NH2 17 1.307 2.764 -5.940 Start of MODEL 11 1 1H ACE 0 1H ACE 0 -14.400 3.177 9.569 2 2H ACE 0 2H ACE 0 -12.815 2.486 9.990 3 3H ACE 0 3H ACE 0 -14.254 1.440 9.927 4 H ASP 1 H ASP 1 -12.344 0.388 8.513 5 HA ASP 1 HA ASP 1 -13.249 0.799 5.804 6 1HB ASP 1 1HB ASP 1 -11.154 2.328 6.625 7 2HB ASP 1 2HB ASP 1 -10.260 0.836 6.411 8 H ALA 2 H ALA 2 -11.901 -0.806 4.309 9 HA ALA 2 HA ALA 2 -12.206 -3.368 5.509 10 1HB ALA 2 1HB ALA 2 -11.491 -4.154 3.260 11 2HB ALA 2 2HB ALA 2 -12.784 -2.934 3.166 12 3HB ALA 2 3HB ALA 2 -11.100 -2.475 2.815 13 H GLU 3 H GLU 3 -10.757 -4.036 7.031 14 HA GLU 3 HA GLU 3 -8.113 -3.097 7.033 15 1HB GLU 3 1HB GLU 3 -9.427 -5.407 8.530 16 2HB GLU 3 2HB GLU 3 -7.815 -4.808 8.869 17 1HG GLU 3 1HG GLU 3 -8.809 -2.512 9.287 18 2HG GLU 3 2HG GLU 3 -10.405 -3.201 9.070 19 H PHE 4 H PHE 4 -9.580 -5.155 4.897 20 HA PHE 4 HA PHE 4 -7.481 -7.133 4.781 21 1HB PHE 4 1HB PHE 4 -10.006 -6.418 3.187 22 2HB PHE 4 2HB PHE 4 -8.944 -7.711 2.666 23 HD1 PHE 4 1HD PHE 4 -11.161 -6.609 5.412 24 HD2 PHE 4 2HD PHE 4 -9.036 -9.849 3.681 25 HE1 PHE 4 1HE PHE 4 -12.365 -8.208 6.926 26 HE2 PHE 4 2HE PHE 4 -10.241 -11.448 5.195 27 HZ PHE 4 HZ PHE 4 -11.891 -10.608 6.799 28 H ARG 5 H ARG 5 -7.933 -3.923 3.706 29 HA ARG 5 HA ARG 5 -6.604 -4.312 1.209 30 1HB ARG 5 1HB ARG 5 -8.395 -2.449 2.038 31 2HB ARG 5 2HB ARG 5 -6.929 -1.575 2.434 32 1HG ARG 5 1HG ARG 5 -6.157 -1.611 0.155 33 2HG ARG 5 2HG ARG 5 -7.304 -2.855 -0.301 34 1HD ARG 5 1HD ARG 5 -8.112 -0.703 -1.143 35 2HD ARG 5 2HD ARG 5 -9.193 -1.246 0.125 36 HE ARG 5 HE ARG 5 -7.036 0.801 0.550 37 1HH1 ARG 5 2HH2 ARG 5 -10.224 -0.507 1.263 38 2HH1 ARG 5 1HH2 ARG 5 -10.618 0.735 2.405 39 1HH2 ARG 5 1HH1 ARG 5 -7.619 2.520 1.945 40 2HH2 ARG 5 2HH1 ARG 5 -9.079 2.413 2.870 41 H HIS 6 H HIS 6 -4.564 -2.983 0.699 42 HA HIS 6 HA HIS 6 -2.606 -3.658 2.600 43 1HB HIS 6 1HB HIS 6 -2.380 -1.895 0.145 44 2HB HIS 6 2HB HIS 6 -1.045 -2.615 1.023 45 HD2 HIS 6 2HD HIS 6 -3.208 -5.524 1.065 46 HE1 HIS 6 1HE HIS 6 -1.663 -5.617 -2.899 47 HE2 HIS 6 2HE HIS 6 -2.829 -6.950 -1.012 48 H ASP 7 H ASP 7 -4.733 -0.953 2.256 49 HA ASP 7 HA ASP 7 -3.091 1.069 3.180 50 1HB ASP 7 1HB ASP 7 -6.093 0.614 3.496 51 2HB ASP 7 2HB ASP 7 -5.303 2.118 3.924 52 H SER 8 H SER 8 -4.533 -1.728 4.717 53 HA SER 8 HA SER 8 -4.771 -0.660 7.301 54 1HB SER 8 1HB SER 8 -5.965 -2.706 6.451 55 2HB SER 8 2HB SER 8 -4.440 -3.568 6.440 56 HG SER 8 HG SER 8 -4.301 -3.021 8.799 57 H GLY 9 H GLY 9 -2.062 -1.072 5.415 58 1HA GLY 9 1HA GLY 9 -0.329 -1.120 7.761 59 2HA GLY 9 2HA GLY 9 -0.098 -2.402 6.589 60 H TYR 10 H TYR 10 -1.226 0.868 5.678 61 HA TYR 10 HA TYR 10 1.427 1.698 4.903 62 1HB TYR 10 1HB TYR 10 0.514 0.158 3.064 63 2HB TYR 10 2HB TYR 10 -0.896 1.191 2.939 64 HD1 TYR 10 1HD TYR 10 2.536 0.686 1.921 65 HD2 TYR 10 2HD TYR 10 -0.611 3.577 2.128 66 HE1 TYR 10 1HE TYR 10 3.732 2.122 0.197 67 HE2 TYR 10 2HE TYR 10 0.596 5.003 0.403 68 HH TYR 10 HH TYR 10 2.369 5.249 -0.802 69 H GLU 11 H GLU 11 1.548 3.835 5.359 70 HA GLU 11 HA GLU 11 -0.908 5.249 5.758 71 1HB GLU 11 1HB GLU 11 1.883 5.503 6.598 72 2HB GLU 11 2HB GLU 11 1.262 7.043 6.040 73 1HG GLU 11 1HG GLU 11 -0.333 5.315 7.971 74 2HG GLU 11 2HG GLU 11 0.909 6.408 8.551 75 H VAL 12 H VAL 12 -1.476 7.269 4.674 76 HA VAL 12 HA VAL 12 -0.863 7.060 1.877 77 HB VAL 12 HB VAL 12 -3.130 7.471 2.950 78 1HG1 VAL 12 1HG1 VAL 12 -3.750 9.667 3.622 79 2HG1 VAL 12 2HG1 VAL 12 -2.240 9.289 4.485 80 3HG1 VAL 12 3HG1 VAL 12 -2.207 10.355 3.060 81 1HG2 VAL 12 1HG2 VAL 12 -3.911 8.795 1.092 82 2HG2 VAL 12 2HG2 VAL 12 -2.282 9.461 0.821 83 3HG2 VAL 12 3HG2 VAL 12 -2.600 7.736 0.520 84 H HIS 13 H HIS 13 1.156 7.987 4.071 85 HA HIS 13 HA HIS 13 1.659 10.699 3.475 86 1HB HIS 13 1HB HIS 13 3.342 8.518 4.730 87 2HB HIS 13 2HB HIS 13 3.889 10.174 4.562 88 HD2 HIS 13 2HD HIS 13 0.258 9.155 5.818 89 HE1 HIS 13 1HE HIS 13 2.265 11.263 8.923 90 HE2 HIS 13 2HE HIS 13 0.040 10.208 8.128 91 H HIS 14 H HIS 14 2.774 7.550 2.159 92 HA HIS 14 HA HIS 14 4.443 9.013 0.267 93 1HB HIS 14 1HB HIS 14 5.509 7.211 1.543 94 2HB HIS 14 2HB HIS 14 4.324 6.063 0.952 95 HD2 HIS 14 2HD HIS 14 5.768 4.514 -0.780 96 HE1 HIS 14 1HE HIS 14 7.658 7.643 -2.959 97 HE2 HIS 14 2HE HIS 14 7.328 5.088 -2.711 98 H GLN 15 H GLN 15 4.222 8.682 -2.024 99 HA GLN 15 HA GLN 15 1.585 8.586 -2.843 100 1HB GLN 15 1HB GLN 15 4.186 8.302 -4.405 101 2HB GLN 15 2HB GLN 15 2.619 8.456 -5.174 102 1HG GLN 15 1HG GLN 15 2.260 10.630 -3.952 103 2HG GLN 15 2HG GLN 15 3.859 10.481 -3.251 104 1HE2 GLN 15 1HE2 GLN 15 2.630 12.455 -5.097 105 2HE2 GLN 15 2HE2 GLN 15 3.683 12.566 -6.468 106 H LYS 16 H LYS 16 0.224 6.866 -3.047 107 HA LYS 16 HA LYS 16 1.338 4.214 -2.996 108 1HB LYS 16 1HB LYS 16 -0.704 5.023 -1.697 109 2HB LYS 16 2HB LYS 16 -1.575 5.001 -3.217 110 1HG LYS 16 1HG LYS 16 -0.662 2.544 -3.452 111 2HG LYS 16 2HG LYS 16 -0.323 2.663 -1.737 112 1HD LYS 16 1HD LYS 16 -3.055 3.103 -3.033 113 2HD LYS 16 2HD LYS 16 -2.566 1.662 -2.164 114 1HE LYS 16 1HE LYS 16 -2.234 3.016 -0.090 115 2HE LYS 16 2HE LYS 16 -2.697 4.467 -0.955 116 1HZ LYS 16 1HZ LYS 16 -4.396 2.120 -0.475 117 2HZ LYS 16 2HZ LYS 16 -4.565 3.601 0.192 118 3HZ LYS 16 3HZ LYS 16 -4.835 3.388 -1.405 119 1HN NH2 17 1HN NH2 17 1.693 4.365 -6.558 120 2HN NH2 17 2HN NH2 17 2.510 4.731 -5.048 Start of MODEL 12 1 1H ACE 0 1H ACE 0 -11.557 -0.887 6.345 2 2H ACE 0 2H ACE 0 -11.954 -1.404 8.001 3 3H ACE 0 3H ACE 0 -12.025 -2.574 6.662 4 H ASP 1 H ASP 1 -8.484 -2.866 6.253 5 HA ASP 1 HA ASP 1 -10.807 -1.933 4.834 6 1HB ASP 1 1HB ASP 1 -8.389 -3.723 4.173 7 2HB ASP 1 2HB ASP 1 -9.507 -3.126 2.963 8 H ALA 2 H ALA 2 -12.071 -3.436 3.394 9 HA ALA 2 HA ALA 2 -12.714 -5.853 4.887 10 1HB ALA 2 1HB ALA 2 -14.106 -4.440 2.575 11 2HB ALA 2 2HB ALA 2 -14.737 -5.849 3.461 12 3HB ALA 2 3HB ALA 2 -14.527 -4.293 4.298 13 H GLU 3 H GLU 3 -11.351 -4.689 1.802 14 HA GLU 3 HA GLU 3 -11.276 -7.416 0.839 15 1HB GLU 3 1HB GLU 3 -10.116 -5.157 -0.757 16 2HB GLU 3 2HB GLU 3 -11.046 -6.540 -1.298 17 1HG GLU 3 1HG GLU 3 -12.677 -4.911 -1.532 18 2HG GLU 3 2HG GLU 3 -12.993 -5.362 0.131 19 H PHE 4 H PHE 4 -9.132 -8.113 -0.266 20 HA PHE 4 HA PHE 4 -7.077 -7.873 1.684 21 1HB PHE 4 1HB PHE 4 -7.679 -9.902 0.233 22 2HB PHE 4 2HB PHE 4 -7.132 -9.014 -1.175 23 HD1 PHE 4 1HD PHE 4 -5.985 -10.436 2.050 24 HD2 PHE 4 2HD PHE 4 -4.860 -9.001 -1.782 25 HE1 PHE 4 1HE PHE 4 -3.654 -11.295 2.412 26 HE2 PHE 4 2HE PHE 4 -2.529 -9.860 -1.419 27 HZ PHE 4 HZ PHE 4 -1.954 -10.997 0.673 28 H ARG 5 H ARG 5 -6.259 -5.760 1.805 29 HA ARG 5 HA ARG 5 -4.750 -5.012 -0.549 30 1HB ARG 5 1HB ARG 5 -6.627 -3.197 1.037 31 2HB ARG 5 2HB ARG 5 -5.378 -2.558 -0.014 32 1HG ARG 5 1HG ARG 5 -6.409 -4.070 -1.872 33 2HG ARG 5 2HG ARG 5 -7.779 -4.260 -0.795 34 1HD ARG 5 1HD ARG 5 -6.787 -1.459 -1.335 35 2HD ARG 5 2HD ARG 5 -7.680 -2.271 -2.605 36 HE ARG 5 HE ARG 5 -9.631 -2.283 -1.234 37 1HH1 ARG 5 2HH2 ARG 5 -6.950 -0.574 0.256 38 2HH1 ARG 5 1HH2 ARG 5 -7.791 -0.277 1.741 39 1HH2 ARG 5 2HH1 ARG 5 -10.849 -1.607 0.587 40 2HH2 ARG 5 1HH1 ARG 5 -10.074 -0.732 1.866 41 H HIS 6 H HIS 6 -2.974 -3.379 0.017 42 HA HIS 6 HA HIS 6 -1.902 -4.181 2.586 43 1HB HIS 6 1HB HIS 6 -0.525 -2.637 0.377 44 2HB HIS 6 2HB HIS 6 0.225 -3.464 1.728 45 HD2 HIS 6 2HD HIS 6 -0.518 -4.132 -1.903 46 HE1 HIS 6 1HE HIS 6 -0.184 -7.983 -0.123 47 HE2 HIS 6 2HE HIS 6 -0.337 -6.638 -2.328 48 H ASP 7 H ASP 7 -3.980 -1.850 1.625 49 HA ASP 7 HA ASP 7 -2.747 0.488 2.499 50 1HB ASP 7 1HB ASP 7 -5.674 -0.349 2.307 51 2HB ASP 7 2HB ASP 7 -5.189 1.277 2.743 52 H SER 8 H SER 8 -4.150 -2.294 4.109 53 HA SER 8 HA SER 8 -4.891 -0.971 6.485 54 1HB SER 8 1HB SER 8 -4.440 -3.877 5.725 55 2HB SER 8 2HB SER 8 -4.808 -3.426 7.378 56 HG SER 8 HG SER 8 -6.453 -2.560 5.169 57 H GLY 9 H GLY 9 -1.910 -1.318 5.089 58 1HA GLY 9 1HA GLY 9 -0.562 -1.100 7.676 59 2HA GLY 9 2HA GLY 9 -0.046 -2.386 6.604 60 H TYR 10 H TYR 10 -1.265 0.838 5.563 61 HA TYR 10 HA TYR 10 1.434 1.713 4.961 62 1HB TYR 10 1HB TYR 10 0.557 0.258 3.034 63 2HB TYR 10 2HB TYR 10 -0.836 1.314 2.911 64 HD1 TYR 10 1HD TYR 10 2.699 0.892 2.114 65 HD2 TYR 10 2HD TYR 10 -0.577 3.643 2.070 66 HE1 TYR 10 1HE TYR 10 3.963 2.382 0.487 67 HE2 TYR 10 2HE TYR 10 0.698 5.124 0.444 68 HH TYR 10 HH TYR 10 2.543 5.445 -0.627 69 H GLU 11 H GLU 11 1.601 3.887 5.270 70 HA GLU 11 HA GLU 11 -0.857 5.283 5.793 71 1HB GLU 11 1HB GLU 11 1.942 5.514 6.604 72 2HB GLU 11 2HB GLU 11 1.326 7.066 6.072 73 1HG GLU 11 1HG GLU 11 -0.243 5.317 8.008 74 2HG GLU 11 2HG GLU 11 0.993 6.423 8.574 75 H VAL 12 H VAL 12 -1.441 7.319 4.749 76 HA VAL 12 HA VAL 12 -0.901 7.121 1.938 77 HB VAL 12 HB VAL 12 -3.135 7.538 3.073 78 1HG1 VAL 12 1HG1 VAL 12 -2.145 10.403 3.199 79 2HG1 VAL 12 2HG1 VAL 12 -3.727 9.772 3.719 80 3HG1 VAL 12 3HG1 VAL 12 -2.253 9.323 4.610 81 1HG2 VAL 12 1HG2 VAL 12 -3.956 8.897 1.246 82 2HG2 VAL 12 2HG2 VAL 12 -2.320 9.517 0.920 83 3HG2 VAL 12 3HG2 VAL 12 -2.694 7.801 0.635 84 H HIS 13 H HIS 13 1.171 8.049 4.095 85 HA HIS 13 HA HIS 13 1.668 10.756 3.503 86 1HB HIS 13 1HB HIS 13 3.411 8.565 4.657 87 2HB HIS 13 2HB HIS 13 3.917 10.237 4.522 88 HD2 HIS 13 2HD HIS 13 0.311 9.216 5.809 89 HE1 HIS 13 1HE HIS 13 2.432 11.081 8.993 90 HE2 HIS 13 2HE HIS 13 0.162 10.143 8.178 91 H HIS 14 H HIS 14 2.905 7.620 2.207 92 HA HIS 14 HA HIS 14 4.357 9.140 0.186 93 1HB HIS 14 1HB HIS 14 5.623 7.475 1.469 94 2HB HIS 14 2HB HIS 14 4.511 6.216 0.971 95 HD2 HIS 14 2HD HIS 14 5.555 4.790 -1.094 96 HE1 HIS 14 1HE HIS 14 7.851 7.878 -2.910 97 HE2 HIS 14 2HE HIS 14 7.192 5.376 -2.956 98 H GLN 15 H GLN 15 4.111 8.605 -2.092 99 HA GLN 15 HA GLN 15 1.411 8.193 -2.738 100 1HB GLN 15 1HB GLN 15 3.052 9.641 -4.011 101 2HB GLN 15 2HB GLN 15 3.827 8.183 -4.598 102 1HG GLN 15 1HG GLN 15 1.092 7.748 -5.126 103 2HG GLN 15 2HG GLN 15 1.321 9.448 -5.485 104 1HE2 GLN 15 1HE2 GLN 15 1.694 6.280 -6.549 105 2HE2 GLN 15 2HE2 GLN 15 2.657 6.546 -7.965 106 H LYS 16 H LYS 16 0.379 6.246 -2.757 107 HA LYS 16 HA LYS 16 1.781 3.812 -2.717 108 1HB LYS 16 1HB LYS 16 -0.491 4.285 -1.737 109 2HB LYS 16 2HB LYS 16 -1.144 4.268 -3.363 110 1HG LYS 16 1HG LYS 16 -0.393 1.947 -3.699 111 2HG LYS 16 2HG LYS 16 0.437 1.951 -2.155 112 1HD LYS 16 1HD LYS 16 -1.667 0.822 -1.803 113 2HD LYS 16 2HD LYS 16 -1.804 2.387 -1.026 114 1HE LYS 16 1HE LYS 16 -3.040 3.292 -2.966 115 2HE LYS 16 2HE LYS 16 -2.811 1.796 -3.851 116 1HZ LYS 16 1HZ LYS 16 -4.075 0.665 -2.148 117 2HZ LYS 16 2HZ LYS 16 -4.289 2.059 -1.324 118 3HZ LYS 16 3HZ LYS 16 -4.955 1.874 -2.804 119 1HN NH2 17 1HN NH2 17 1.951 2.573 -5.985 120 2HN NH2 17 2HN NH2 17 2.062 2.250 -4.263 Start of MODEL 13 1 1H ACE 0 1H ACE 0 -15.034 -1.169 -1.621 2 2H ACE 0 2H ACE 0 -16.236 -2.168 -0.768 3 3H ACE 0 3H ACE 0 -16.467 -1.771 -2.488 4 H ASP 1 H ASP 1 -13.657 -2.967 -0.550 5 HA ASP 1 HA ASP 1 -13.765 -5.481 -1.958 6 1HB ASP 1 1HB ASP 1 -12.552 -3.664 -3.394 7 2HB ASP 1 2HB ASP 1 -11.361 -3.566 -2.112 8 H ALA 2 H ALA 2 -11.747 -6.860 -1.261 9 HA ALA 2 HA ALA 2 -11.701 -6.727 1.599 10 1HB ALA 2 1HB ALA 2 -11.907 -8.865 0.431 11 2HB ALA 2 2HB ALA 2 -10.369 -8.580 -0.418 12 3HB ALA 2 3HB ALA 2 -10.380 -8.828 1.345 13 H GLU 3 H GLU 3 -9.782 -6.539 2.925 14 HA GLU 3 HA GLU 3 -7.933 -4.687 1.746 15 1HB GLU 3 1HB GLU 3 -8.314 -5.691 4.599 16 2HB GLU 3 2HB GLU 3 -7.079 -4.534 4.144 17 1HG GLU 3 1HG GLU 3 -8.876 -3.018 3.228 18 2HG GLU 3 2HG GLU 3 -10.089 -4.163 3.767 19 H PHE 4 H PHE 4 -7.690 -7.226 0.569 20 HA PHE 4 HA PHE 4 -5.600 -8.658 1.931 21 1HB PHE 4 1HB PHE 4 -7.555 -9.546 0.428 22 2HB PHE 4 2HB PHE 4 -6.672 -8.895 -0.939 23 HD1 PHE 4 1HD PHE 4 -5.781 -10.947 2.062 24 HD2 PHE 4 2HD PHE 4 -5.578 -10.505 -2.153 25 HE1 PHE 4 1HE PHE 4 -4.460 -13.076 1.902 26 HE2 PHE 4 2HE PHE 4 -4.258 -12.634 -2.313 27 HZ PHE 4 HZ PHE 4 -3.714 -13.894 -0.284 28 H ARG 5 H ARG 5 -4.636 -6.111 1.637 29 HA ARG 5 HA ARG 5 -2.626 -6.535 -0.389 30 1HB ARG 5 1HB ARG 5 -4.313 -3.998 -0.123 31 2HB ARG 5 2HB ARG 5 -2.820 -4.060 -1.039 32 1HG ARG 5 1HG ARG 5 -3.804 -5.939 -2.426 33 2HG ARG 5 2HG ARG 5 -5.315 -5.744 -1.561 34 1HD ARG 5 1HD ARG 5 -5.366 -3.314 -2.315 35 2HD ARG 5 2HD ARG 5 -3.939 -3.627 -3.284 36 HE ARG 5 HE ARG 5 -5.244 -4.874 -4.806 37 1HH1 ARG 5 2HH2 ARG 5 -7.092 -4.286 -1.872 38 2HH1 ARG 5 1HH2 ARG 5 -8.608 -4.725 -2.585 39 1HH2 ARG 5 2HH1 ARG 5 -7.257 -5.377 -5.772 40 2HH2 ARG 5 1HH1 ARG 5 -8.698 -5.378 -4.810 41 H HIS 6 H HIS 6 -0.766 -4.839 -0.076 42 HA HIS 6 HA HIS 6 -0.084 -4.845 2.667 43 1HB HIS 6 1HB HIS 6 1.249 -3.545 0.276 44 2HB HIS 6 2HB HIS 6 1.956 -3.658 1.876 45 HD2 HIS 6 2HD HIS 6 2.481 -5.430 -1.252 46 HE1 HIS 6 1HE HIS 6 2.598 -8.583 1.604 47 HE2 HIS 6 2HE HIS 6 3.088 -7.869 -0.834 48 H ASP 7 H ASP 7 -2.061 -2.817 0.764 49 HA ASP 7 HA ASP 7 -1.373 -0.334 1.790 50 1HB ASP 7 1HB ASP 7 -4.009 -1.463 0.752 51 2HB ASP 7 2HB ASP 7 -3.812 0.227 1.171 52 H SER 8 H SER 8 -2.931 -3.138 3.159 53 HA SER 8 HA SER 8 -4.660 -1.923 4.948 54 1HB SER 8 1HB SER 8 -4.530 -4.085 6.186 55 2HB SER 8 2HB SER 8 -4.763 -4.317 4.465 56 HG SER 8 HG SER 8 -2.785 -5.192 4.257 57 H GLY 9 H GLY 9 -1.172 -2.126 4.820 58 1HA GLY 9 1HA GLY 9 -1.038 -0.914 7.512 59 2HA GLY 9 2HA GLY 9 0.089 -2.158 7.006 60 H TYR 10 H TYR 10 -1.327 0.781 5.385 61 HA TYR 10 HA TYR 10 1.390 1.789 5.022 62 1HB TYR 10 1HB TYR 10 0.661 0.352 3.037 63 2HB TYR 10 2HB TYR 10 -0.780 1.336 2.878 64 HD1 TYR 10 1HD TYR 10 2.812 1.132 2.237 65 HD2 TYR 10 2HD TYR 10 -0.629 3.667 2.047 66 HE1 TYR 10 1HE TYR 10 4.053 2.712 0.679 67 HE2 TYR 10 2HE TYR 10 0.623 5.238 0.489 68 HH TYR 10 HH TYR 10 2.502 5.695 -0.472 69 H GLU 11 H GLU 11 1.489 3.956 5.394 70 HA GLU 11 HA GLU 11 -1.015 5.306 5.786 71 1HB GLU 11 1HB GLU 11 1.738 5.590 6.727 72 2HB GLU 11 2HB GLU 11 1.118 7.131 6.166 73 1HG GLU 11 1HG GLU 11 -0.530 5.361 8.011 74 2HG GLU 11 2HG GLU 11 0.683 6.451 8.655 75 H VAL 12 H VAL 12 -1.497 7.424 4.773 76 HA VAL 12 HA VAL 12 -0.880 7.226 1.969 77 HB VAL 12 HB VAL 12 -3.155 7.633 3.006 78 1HG1 VAL 12 1HG1 VAL 12 -3.769 9.736 3.834 79 2HG1 VAL 12 2HG1 VAL 12 -2.177 9.445 4.574 80 3HG1 VAL 12 3HG1 VAL 12 -2.321 10.530 3.170 81 1HG2 VAL 12 1HG2 VAL 12 -3.898 9.016 1.178 82 2HG2 VAL 12 2HG2 VAL 12 -2.265 9.689 0.959 83 3HG2 VAL 12 3HG2 VAL 12 -2.577 7.975 0.594 84 H HIS 13 H HIS 13 1.252 7.980 3.988 85 HA HIS 13 HA HIS 13 1.767 10.734 3.532 86 1HB HIS 13 1HB HIS 13 3.613 8.530 4.495 87 2HB HIS 13 2HB HIS 13 3.932 10.251 4.588 88 HD2 HIS 13 2HD HIS 13 0.370 10.137 5.575 89 HE1 HIS 13 1HE HIS 13 2.438 9.264 9.190 90 HE2 HIS 13 2HE HIS 13 0.204 10.002 8.114 91 H HIS 14 H HIS 14 3.001 7.615 2.169 92 HA HIS 14 HA HIS 14 4.386 9.179 0.134 93 1HB HIS 14 1HB HIS 14 5.742 7.563 1.343 94 2HB HIS 14 2HB HIS 14 4.623 6.272 0.954 95 HD2 HIS 14 2HD HIS 14 5.975 4.739 -0.857 96 HE1 HIS 14 1HE HIS 14 7.416 7.867 -3.356 97 HE2 HIS 14 2HE HIS 14 7.297 5.313 -2.958 98 H GLN 15 H GLN 15 4.232 8.399 -2.161 99 HA GLN 15 HA GLN 15 1.570 8.304 -2.898 100 1HB GLN 15 1HB GLN 15 4.120 7.691 -4.448 101 2HB GLN 15 2HB GLN 15 2.543 7.765 -5.207 102 1HG GLN 15 1HG GLN 15 2.250 10.107 -4.457 103 2HG GLN 15 2HG GLN 15 3.768 10.045 -3.584 104 1HE2 GLN 15 1HE2 GLN 15 2.552 11.463 -6.065 105 2HE2 GLN 15 2HE2 GLN 15 3.819 11.411 -7.245 106 H LYS 16 H LYS 16 4.093 5.734 -3.462 107 HA LYS 16 HA LYS 16 2.345 3.708 -2.485 108 1HB LYS 16 1HB LYS 16 1.385 4.195 -4.760 109 2HB LYS 16 2HB LYS 16 2.907 3.687 -5.463 110 1HG LYS 16 1HG LYS 16 1.705 1.680 -5.521 111 2HG LYS 16 2HG LYS 16 2.563 1.504 -4.004 112 1HD LYS 16 1HD LYS 16 0.556 2.421 -2.788 113 2HD LYS 16 2HD LYS 16 -0.300 2.527 -4.313 114 1HE LYS 16 1HE LYS 16 0.182 -0.005 -4.596 115 2HE LYS 16 2HE LYS 16 0.688 0.003 -2.919 116 1HZ LYS 16 1HZ LYS 16 -1.500 0.952 -2.386 117 2HZ LYS 16 2HZ LYS 16 -1.958 0.760 -3.942 118 3HZ LYS 16 3HZ LYS 16 -1.594 -0.545 -3.030 119 1HN NH2 17 1HN NH2 17 6.192 3.235 -3.978 120 2HN NH2 17 2HN NH2 17 5.045 4.316 -4.753 Start of MODEL 14 1 1H ACE 0 1H ACE 0 -14.049 -6.796 2.100 2 2H ACE 0 2H ACE 0 -15.521 -7.767 1.858 3 3H ACE 0 3H ACE 0 -15.018 -6.589 0.622 4 H ASP 1 H ASP 1 -12.450 -6.976 0.108 5 HA ASP 1 HA ASP 1 -12.469 -9.491 -1.221 6 1HB ASP 1 1HB ASP 1 -10.182 -7.517 -0.646 7 2HB ASP 1 2HB ASP 1 -10.272 -8.618 -2.006 8 H ALA 2 H ALA 2 -11.201 -11.342 -0.855 9 HA ALA 2 HA ALA 2 -10.258 -11.568 1.893 10 1HB ALA 2 1HB ALA 2 -10.749 -13.641 -0.284 11 2HB ALA 2 2HB ALA 2 -10.292 -13.995 1.399 12 3HB ALA 2 3HB ALA 2 -11.861 -13.233 1.045 13 H GLU 3 H GLU 3 -9.060 -10.665 -1.120 14 HA GLU 3 HA GLU 3 -6.503 -11.948 -0.638 15 1HB GLU 3 1HB GLU 3 -7.955 -10.999 -3.019 16 2HB GLU 3 2HB GLU 3 -6.289 -10.458 -3.002 17 1HG GLU 3 1HG GLU 3 -6.971 -13.355 -2.392 18 2HG GLU 3 2HG GLU 3 -6.851 -12.802 -4.051 19 H PHE 4 H PHE 4 -4.542 -10.386 -1.314 20 HA PHE 4 HA PHE 4 -4.669 -8.208 0.518 21 1HB PHE 4 1HB PHE 4 -2.707 -9.832 -0.161 22 2HB PHE 4 2HB PHE 4 -2.563 -8.867 -1.616 23 HD1 PHE 4 1HD PHE 4 -2.776 -8.311 2.077 24 HD2 PHE 4 2HD PHE 4 -0.963 -7.217 -1.601 25 HE1 PHE 4 1HE PHE 4 -1.283 -6.700 3.292 26 HE2 PHE 4 2HE PHE 4 0.530 -5.606 -0.386 27 HZ PHE 4 HZ PHE 4 0.353 -5.367 2.046 28 H ARG 5 H ARG 5 -6.667 -7.512 -1.110 29 HA ARG 5 HA ARG 5 -5.796 -6.156 -3.412 30 1HB ARG 5 1HB ARG 5 -8.177 -7.120 -2.749 31 2HB ARG 5 2HB ARG 5 -8.412 -5.562 -1.982 32 1HG ARG 5 1HG ARG 5 -7.988 -4.394 -4.113 33 2HG ARG 5 2HG ARG 5 -7.584 -5.905 -4.902 34 1HD ARG 5 1HD ARG 5 -9.917 -6.744 -4.449 35 2HD ARG 5 2HD ARG 5 -10.313 -5.202 -3.716 36 HE ARG 5 HE ARG 5 -9.257 -4.619 -6.277 37 1HH1 ARG 5 2HH2 ARG 5 -12.014 -6.357 -4.949 38 2HH1 ARG 5 1HH2 ARG 5 -13.044 -6.012 -6.298 39 1HH2 ARG 5 2HH1 ARG 5 -10.616 -4.163 -8.057 40 2HH2 ARG 5 1HH1 ARG 5 -12.237 -4.773 -8.087 41 H HIS 6 H HIS 6 -5.893 -5.422 -0.009 42 HA HIS 6 HA HIS 6 -5.292 -2.633 -0.640 43 1HB HIS 6 1HB HIS 6 -6.881 -3.400 1.805 44 2HB HIS 6 2HB HIS 6 -6.641 -1.809 1.110 45 HD2 HIS 6 2HD HIS 6 -8.977 -4.904 0.695 46 HE1 HIS 6 1HE HIS 6 -10.263 -1.940 -2.075 47 HE2 HIS 6 2HE HIS 6 -10.756 -4.244 -1.005 48 H ASP 7 H ASP 7 -3.645 -1.693 0.630 49 HA ASP 7 HA ASP 7 -1.812 -3.519 1.656 50 1HB ASP 7 1HB ASP 7 -1.933 -0.523 2.220 51 2HB ASP 7 2HB ASP 7 -0.507 -1.538 2.277 52 H SER 8 H SER 8 -2.121 -4.597 3.615 53 HA SER 8 HA SER 8 -3.785 -3.405 5.604 54 1HB SER 8 1HB SER 8 -3.899 -5.830 5.150 55 2HB SER 8 2HB SER 8 -2.207 -6.016 5.568 56 HG SER 8 HG SER 8 -2.743 -5.273 7.750 57 H GLY 9 H GLY 9 -1.821 -1.597 5.351 58 1HA GLY 9 1HA GLY 9 -0.731 -1.026 7.689 59 2HA GLY 9 2HA GLY 9 0.400 -2.243 7.132 60 H TYR 10 H TYR 10 -1.197 0.856 6.159 61 HA TYR 10 HA TYR 10 1.287 1.747 4.991 62 1HB TYR 10 1HB TYR 10 -0.199 0.299 3.323 63 2HB TYR 10 2HB TYR 10 -1.317 1.647 3.367 64 HD1 TYR 10 1HD TYR 10 1.992 0.511 2.228 65 HD2 TYR 10 2HD TYR 10 -0.779 3.770 2.284 66 HE1 TYR 10 1HE TYR 10 3.311 1.674 0.391 67 HE2 TYR 10 2HE TYR 10 0.548 4.921 0.447 68 HH TYR 10 HH TYR 10 2.406 4.915 -0.701 69 H GLU 11 H GLU 11 1.194 4.061 4.374 70 HA GLU 11 HA GLU 11 -1.114 5.380 5.572 71 1HB GLU 11 1HB GLU 11 1.698 5.550 6.351 72 2HB GLU 11 2HB GLU 11 1.095 7.127 5.881 73 1HG GLU 11 1HG GLU 11 -0.520 5.355 7.748 74 2HG GLU 11 2HG GLU 11 0.789 6.341 8.371 75 H VAL 12 H VAL 12 -1.477 7.636 4.721 76 HA VAL 12 HA VAL 12 -1.243 7.496 1.874 77 HB VAL 12 HB VAL 12 -3.240 8.239 3.263 78 1HG1 VAL 12 1HG1 VAL 12 -1.685 10.846 3.373 79 2HG1 VAL 12 2HG1 VAL 12 -3.350 10.572 3.941 80 3HG1 VAL 12 3HG1 VAL 12 -1.987 9.770 4.759 81 1HG2 VAL 12 1HG2 VAL 12 -4.008 9.771 1.562 82 2HG2 VAL 12 2HG2 VAL 12 -2.336 10.145 1.079 83 3HG2 VAL 12 3HG2 VAL 12 -3.004 8.520 0.791 84 H HIS 13 H HIS 13 1.090 8.101 3.988 85 HA HIS 13 HA HIS 13 1.983 10.669 3.245 86 1HB HIS 13 1HB HIS 13 3.613 8.366 4.344 87 2HB HIS 13 2HB HIS 13 4.023 10.069 4.397 88 HD2 HIS 13 2HD HIS 13 0.506 10.332 5.355 89 HE1 HIS 13 1HE HIS 13 2.383 9.169 8.992 90 HE2 HIS 13 2HE HIS 13 0.279 10.193 7.889 91 H HIS 14 H HIS 14 3.276 7.370 2.406 92 HA HIS 14 HA HIS 14 4.750 8.482 0.234 93 1HB HIS 14 1HB HIS 14 5.561 6.587 1.592 94 2HB HIS 14 2HB HIS 14 4.233 5.599 1.016 95 HD2 HIS 14 2HD HIS 14 6.074 7.786 -1.653 96 HE1 HIS 14 1HE HIS 14 7.310 3.750 -2.195 97 HE2 HIS 14 2HE HIS 14 7.309 6.149 -3.166 98 H GLN 15 H GLN 15 3.904 9.017 -1.710 99 HA GLN 15 HA GLN 15 1.270 8.325 -2.340 100 1HB GLN 15 1HB GLN 15 1.807 9.418 -4.549 101 2HB GLN 15 2HB GLN 15 2.197 10.406 -3.155 102 1HG GLN 15 1HG GLN 15 4.363 8.593 -4.192 103 2HG GLN 15 2HG GLN 15 3.952 9.983 -5.177 104 1HE2 GLN 15 1HE2 GLN 15 4.210 12.072 -4.378 105 2HE2 GLN 15 2HE2 GLN 15 5.235 12.442 -3.031 106 H LYS 16 H LYS 16 0.497 7.048 -4.203 107 HA LYS 16 HA LYS 16 2.401 5.233 -5.393 108 1HB LYS 16 1HB LYS 16 0.928 3.252 -4.703 109 2HB LYS 16 2HB LYS 16 2.042 3.897 -3.514 110 1HG LYS 16 1HG LYS 16 0.329 4.928 -2.258 111 2HG LYS 16 2HG LYS 16 -0.767 5.013 -3.623 112 1HD LYS 16 1HD LYS 16 -1.419 3.267 -1.923 113 2HD LYS 16 2HD LYS 16 -1.201 2.620 -3.536 114 1HE LYS 16 1HE LYS 16 0.655 1.387 -2.943 115 2HE LYS 16 2HE LYS 16 1.276 2.633 -1.879 116 1HZ LYS 16 1HZ LYS 16 0.444 0.578 -0.787 117 2HZ LYS 16 2HZ LYS 16 -0.185 1.965 -0.198 118 3HZ LYS 16 3HZ LYS 16 -1.075 1.022 -1.192 119 1HN NH2 17 1HN NH2 17 1.608 4.258 -7.262 120 2HN NH2 17 2HN NH2 17 0.141 4.812 -8.053 Start of MODEL 15 1 1H ACE 0 1H ACE 0 -13.087 -8.369 -0.503 2 2H ACE 0 2H ACE 0 -14.035 -9.812 -0.073 3 3H ACE 0 3H ACE 0 -14.045 -9.208 -1.747 4 H ASP 1 H ASP 1 -11.538 -10.003 0.745 5 HA ASP 1 HA ASP 1 -10.486 -12.041 -1.001 6 1HB ASP 1 1HB ASP 1 -9.630 -9.528 -1.509 7 2HB ASP 1 2HB ASP 1 -8.684 -9.763 -0.053 8 H ALA 2 H ALA 2 -8.257 -12.838 0.085 9 HA ALA 2 HA ALA 2 -8.995 -13.547 2.749 10 1HB ALA 2 1HB ALA 2 -6.951 -14.908 2.645 11 2HB ALA 2 2HB ALA 2 -7.902 -15.102 1.152 12 3HB ALA 2 3HB ALA 2 -6.452 -14.070 1.156 13 H GLU 3 H GLU 3 -7.513 -13.258 4.642 14 HA GLU 3 HA GLU 3 -6.923 -10.533 4.893 15 1HB GLU 3 1HB GLU 3 -6.434 -12.958 6.658 16 2HB GLU 3 2HB GLU 3 -5.906 -11.358 7.140 17 1HG GLU 3 1HG GLU 3 -8.774 -11.844 6.255 18 2HG GLU 3 2HG GLU 3 -8.277 -12.177 7.902 19 H PHE 4 H PHE 4 -5.259 -12.943 3.273 20 HA PHE 4 HA PHE 4 -2.611 -12.296 4.134 21 1HB PHE 4 1HB PHE 4 -3.988 -13.886 1.916 22 2HB PHE 4 2HB PHE 4 -2.256 -13.633 1.829 23 HD1 PHE 4 1HD PHE 4 -4.928 -15.052 3.974 24 HD2 PHE 4 2HD PHE 4 -0.783 -14.980 3.069 25 HE1 PHE 4 1HE PHE 4 -4.564 -17.022 5.486 26 HE2 PHE 4 2HE PHE 4 -0.419 -16.951 4.581 27 HZ PHE 4 HZ PHE 4 -2.314 -17.948 5.771 28 H ARG 5 H ARG 5 -4.902 -10.597 2.348 29 HA ARG 5 HA ARG 5 -2.763 -9.117 1.081 30 1HB ARG 5 1HB ARG 5 -5.238 -10.252 -0.269 31 2HB ARG 5 2HB ARG 5 -4.512 -8.782 -0.887 32 1HG ARG 5 1HG ARG 5 -2.286 -10.017 -1.015 33 2HG ARG 5 2HG ARG 5 -3.131 -11.487 -0.569 34 1HD ARG 5 1HD ARG 5 -3.846 -9.778 -3.001 35 2HD ARG 5 2HD ARG 5 -2.823 -11.199 -3.070 36 HE ARG 5 HE ARG 5 -5.744 -11.159 -2.561 37 1HH1 ARG 5 2HH1 ARG 5 -2.782 -13.032 -2.872 38 2HH1 ARG 5 1HH1 ARG 5 -3.601 -14.557 -2.937 39 1HH2 ARG 5 2HH2 ARG 5 -6.819 -13.183 -2.546 40 2HH2 ARG 5 1HH2 ARG 5 -5.923 -14.628 -2.876 41 H HIS 6 H HIS 6 -2.920 -7.015 1.797 42 HA HIS 6 HA HIS 6 -5.443 -5.700 1.788 43 1HB HIS 6 1HB HIS 6 -5.494 -5.118 4.166 44 2HB HIS 6 2HB HIS 6 -5.695 -6.839 3.906 45 HD2 HIS 6 2HD HIS 6 -3.392 -8.436 4.651 46 HE1 HIS 6 1HE HIS 6 -1.641 -5.351 7.001 47 HE2 HIS 6 2HE HIS 6 -1.653 -7.874 6.426 48 H ASP 7 H ASP 7 -4.987 -3.371 2.989 49 HA ASP 7 HA ASP 7 -2.268 -2.622 2.294 50 1HB ASP 7 1HB ASP 7 -4.122 -2.071 0.506 51 2HB ASP 7 2HB ASP 7 -4.640 -0.840 1.640 52 H SER 8 H SER 8 -4.052 -3.125 4.798 53 HA SER 8 HA SER 8 -4.636 -0.618 5.891 54 1HB SER 8 1HB SER 8 -5.137 -1.821 7.913 55 2HB SER 8 2HB SER 8 -5.631 -2.848 6.582 56 HG SER 8 HG SER 8 -3.798 -4.153 6.866 57 H GLY 9 H GLY 9 -1.721 -2.594 5.645 58 1HA GLY 9 1HA GLY 9 -0.317 -1.133 7.733 59 2HA GLY 9 2HA GLY 9 0.295 -2.441 6.740 60 H TYR 10 H TYR 10 -1.175 0.818 6.037 61 HA TYR 10 HA TYR 10 1.310 1.661 4.820 62 1HB TYR 10 1HB TYR 10 -0.166 0.306 3.139 63 2HB TYR 10 2HB TYR 10 -1.380 1.555 3.326 64 HD1 TYR 10 1HD TYR 10 1.908 0.734 1.906 65 HD2 TYR 10 2HD TYR 10 -1.057 3.784 2.361 66 HE1 TYR 10 1HE TYR 10 3.014 2.094 0.064 67 HE2 TYR 10 2HE TYR 10 0.058 5.134 0.517 68 HH TYR 10 HH TYR 10 1.773 5.304 -0.799 69 H GLU 11 H GLU 11 1.275 3.986 4.248 70 HA GLU 11 HA GLU 11 -0.917 5.359 5.593 71 1HB GLU 11 1HB GLU 11 1.955 5.416 6.202 72 2HB GLU 11 2HB GLU 11 1.338 7.023 5.873 73 1HG GLU 11 1HG GLU 11 -0.141 5.135 7.745 74 2HG GLU 11 2HG GLU 11 1.193 6.115 8.323 75 H VAL 12 H VAL 12 -1.435 7.500 4.734 76 HA VAL 12 HA VAL 12 -1.164 7.499 1.901 77 HB VAL 12 HB VAL 12 -3.158 8.175 3.353 78 1HG1 VAL 12 1HG1 VAL 12 -1.641 10.805 3.449 79 2HG1 VAL 12 2HG1 VAL 12 -3.293 10.506 4.041 80 3HG1 VAL 12 3HG1 VAL 12 -1.907 9.719 4.834 81 1HG2 VAL 12 1HG2 VAL 12 -3.982 9.709 1.677 82 2HG2 VAL 12 2HG2 VAL 12 -2.324 10.100 1.159 83 3HG2 VAL 12 3HG2 VAL 12 -2.983 8.470 0.881 84 H HIS 13 H HIS 13 1.064 8.219 4.200 85 HA HIS 13 HA HIS 13 1.897 10.794 3.459 86 1HB HIS 13 1HB HIS 13 3.527 8.559 4.694 87 2HB HIS 13 2HB HIS 13 3.921 10.266 4.709 88 HD2 HIS 13 2HD HIS 13 0.811 11.266 5.653 89 HE1 HIS 13 1HE HIS 13 1.723 8.965 9.115 90 HE2 HIS 13 2HE HIS 13 0.246 10.831 8.099 91 H HIS 14 H HIS 14 2.606 7.493 2.260 92 HA HIS 14 HA HIS 14 4.441 8.663 0.320 93 1HB HIS 14 1HB HIS 14 5.073 6.663 1.766 94 2HB HIS 14 2HB HIS 14 3.919 5.729 0.835 95 HD2 HIS 14 2HD HIS 14 4.775 4.947 -1.708 96 HE1 HIS 14 1HE HIS 14 8.595 6.814 -1.536 97 HE2 HIS 14 2HE HIS 14 7.063 5.162 -2.809 98 H GLN 15 H GLN 15 4.108 8.444 -1.939 99 HA GLN 15 HA GLN 15 1.333 7.888 -2.578 100 1HB GLN 15 1HB GLN 15 3.515 9.410 -4.061 101 2HB GLN 15 2HB GLN 15 1.949 9.065 -4.769 102 1HG GLN 15 1HG GLN 15 1.732 11.251 -3.823 103 2HG GLN 15 2HG GLN 15 0.895 10.190 -2.708 104 1HE2 GLN 15 1HE2 GLN 15 1.245 10.675 -0.692 105 2HE2 GLN 15 2HE2 GLN 15 2.730 11.207 0.025 106 H LYS 16 H LYS 16 0.757 6.485 -4.358 107 HA LYS 16 HA LYS 16 2.912 4.986 -5.584 108 1HB LYS 16 1HB LYS 16 1.897 2.810 -4.956 109 2HB LYS 16 2HB LYS 16 2.581 3.680 -3.598 110 1HG LYS 16 1HG LYS 16 0.345 4.478 -2.922 111 2HG LYS 16 2HG LYS 16 -0.379 3.761 -4.347 112 1HD LYS 16 1HD LYS 16 0.155 1.505 -3.579 113 2HD LYS 16 2HD LYS 16 1.141 2.123 -2.269 114 1HE LYS 16 1HE LYS 16 -1.078 3.357 -1.516 115 2HE LYS 16 2HE LYS 16 -1.879 2.191 -2.549 116 1HZ LYS 16 1HZ LYS 16 -0.101 1.569 -0.295 117 2HZ LYS 16 2HZ LYS 16 -1.716 1.337 -0.355 118 3HZ LYS 16 3HZ LYS 16 -0.728 0.447 -1.303 119 1HN NH2 17 1HN NH2 17 -0.012 6.294 -7.615 120 2HN NH2 17 2HN NH2 17 1.043 7.008 -6.406 Start of MODEL 16 1 1H ACE 0 1H ACE 0 11.605 -12.375 -1.693 2 2H ACE 0 2H ACE 0 10.617 -13.341 -0.571 3 3H ACE 0 3H ACE 0 12.383 -13.269 -0.365 4 H ASP 1 H ASP 1 9.742 -10.845 -0.872 5 HA ASP 1 HA ASP 1 11.041 -9.093 1.009 6 1HB ASP 1 1HB ASP 1 8.254 -8.924 -0.261 7 2HB ASP 1 2HB ASP 1 9.272 -7.580 0.217 8 H ALA 2 H ALA 2 9.414 -7.905 2.612 9 HA ALA 2 HA ALA 2 8.537 -9.893 4.440 10 1HB ALA 2 1HB ALA 2 7.860 -7.927 5.783 11 2HB ALA 2 2HB ALA 2 9.508 -7.739 5.138 12 3HB ALA 2 3HB ALA 2 8.151 -6.872 4.380 13 H GLU 3 H GLU 3 6.469 -10.634 4.895 14 HA GLU 3 HA GLU 3 4.585 -10.203 2.802 15 1HB GLU 3 1HB GLU 3 4.463 -11.889 5.340 16 2HB GLU 3 2HB GLU 3 3.220 -11.889 4.105 17 1HG GLU 3 1HG GLU 3 4.960 -12.578 2.405 18 2HG GLU 3 2HG GLU 3 6.147 -12.663 3.692 19 H PHE 4 H PHE 4 4.579 -7.759 3.459 20 HA PHE 4 HA PHE 4 2.241 -7.403 5.152 21 1HB PHE 4 1HB PHE 4 4.566 -7.062 6.359 22 2HB PHE 4 2HB PHE 4 4.764 -5.664 5.321 23 HD1 PHE 4 1HD PHE 4 1.925 -7.026 7.344 24 HD2 PHE 4 2HD PHE 4 4.408 -3.701 6.458 25 HE1 PHE 4 1HE PHE 4 0.637 -5.627 8.983 26 HE2 PHE 4 2HE PHE 4 3.120 -2.302 8.097 27 HZ PHE 4 HZ PHE 4 1.250 -3.282 9.339 28 H ARG 5 H ARG 5 2.947 -7.331 2.191 29 HA ARG 5 HA ARG 5 2.871 -4.560 1.568 30 1HB ARG 5 1HB ARG 5 2.856 -7.148 0.000 31 2HB ARG 5 2HB ARG 5 2.349 -5.684 -0.818 32 1HG ARG 5 1HG ARG 5 4.505 -4.580 -0.140 33 2HG ARG 5 2HG ARG 5 5.012 -6.069 0.631 34 1HD ARG 5 1HD ARG 5 4.974 -7.266 -1.520 35 2HD ARG 5 2HD ARG 5 4.273 -5.878 -2.328 36 HE ARG 5 HE ARG 5 6.458 -4.665 -1.581 37 1HH1 ARG 5 2HH1 ARG 5 6.200 -7.994 -2.676 38 2HH1 ARG 5 1HH1 ARG 5 7.907 -8.196 -2.886 39 1HH2 ARG 5 2HH2 ARG 5 8.685 -4.854 -2.091 40 2HH2 ARG 5 1HH2 ARG 5 9.341 -6.403 -2.504 41 H HIS 6 H HIS 6 0.888 -3.833 2.599 42 HA HIS 6 HA HIS 6 -1.398 -4.216 0.941 43 1HB HIS 6 1HB HIS 6 -1.301 -6.188 2.646 44 2HB HIS 6 2HB HIS 6 -1.800 -4.990 3.823 45 HD2 HIS 6 2HD HIS 6 -3.235 -6.537 0.455 46 HE1 HIS 6 1HE HIS 6 -6.461 -4.998 2.765 47 HE2 HIS 6 2HE HIS 6 -5.762 -6.250 0.611 48 H ASP 7 H ASP 7 -3.119 -2.650 1.474 49 HA ASP 7 HA ASP 7 -1.956 -0.240 2.288 50 1HB ASP 7 1HB ASP 7 -4.766 -1.147 1.591 51 2HB ASP 7 2HB ASP 7 -4.511 0.467 2.223 52 H SER 8 H SER 8 -3.572 -2.882 3.912 53 HA SER 8 HA SER 8 -4.724 -1.478 6.020 54 1HB SER 8 1HB SER 8 -4.677 -3.708 7.186 55 2HB SER 8 2HB SER 8 -5.365 -3.773 5.576 56 HG SER 8 HG SER 8 -3.699 -4.962 4.850 57 H GLY 9 H GLY 9 -1.430 -2.082 5.150 58 1HA GLY 9 1HA GLY 9 -0.571 -1.215 7.845 59 2HA GLY 9 2HA GLY 9 0.297 -2.426 6.923 60 H TYR 10 H TYR 10 -1.291 0.618 5.763 61 HA TYR 10 HA TYR 10 1.355 1.670 5.102 62 1HB TYR 10 1HB TYR 10 0.063 0.255 3.242 63 2HB TYR 10 2HB TYR 10 -1.041 1.615 3.185 64 HD1 TYR 10 1HD TYR 10 2.517 0.641 2.681 65 HD2 TYR 10 2HD TYR 10 -0.509 3.579 1.959 66 HE1 TYR 10 1HE TYR 10 4.052 1.830 1.040 67 HE2 TYR 10 2HE TYR 10 1.037 4.757 0.320 68 HH TYR 10 HH TYR 10 3.028 4.846 -0.526 69 H GLU 11 H GLU 11 1.104 4.003 4.194 70 HA GLU 11 HA GLU 11 -1.228 5.260 5.382 71 1HB GLU 11 1HB GLU 11 1.526 5.454 6.349 72 2HB GLU 11 2HB GLU 11 0.923 7.032 5.882 73 1HG GLU 11 1HG GLU 11 -0.791 5.191 7.582 74 2HG GLU 11 2HG GLU 11 0.472 6.151 8.327 75 H VAL 12 H VAL 12 -1.479 7.595 4.607 76 HA VAL 12 HA VAL 12 -1.057 7.528 1.763 77 HB VAL 12 HB VAL 12 -3.180 8.172 3.019 78 1HG1 VAL 12 1HG1 VAL 12 -1.993 9.720 4.612 79 2HG1 VAL 12 2HG1 VAL 12 -1.793 10.858 3.258 80 3HG1 VAL 12 3HG1 VAL 12 -3.424 10.418 3.817 81 1HG2 VAL 12 1HG2 VAL 12 -3.851 9.747 1.305 82 2HG2 VAL 12 2HG2 VAL 12 -2.152 10.137 0.945 83 3HG2 VAL 12 3HG2 VAL 12 -2.789 8.514 0.584 84 H HIS 13 H HIS 13 1.150 8.008 3.956 85 HA HIS 13 HA HIS 13 2.012 10.656 3.496 86 1HB HIS 13 1HB HIS 13 3.637 8.282 4.444 87 2HB HIS 13 2HB HIS 13 4.031 9.977 4.653 88 HD2 HIS 13 2HD HIS 13 0.535 10.261 5.541 89 HE1 HIS 13 1HE HIS 13 2.210 8.592 9.078 90 HE2 HIS 13 2HE HIS 13 0.203 9.845 8.032 91 H HIS 14 H HIS 14 3.076 7.423 2.227 92 HA HIS 14 HA HIS 14 4.572 8.861 0.178 93 1HB HIS 14 1HB HIS 14 5.743 7.170 1.576 94 2HB HIS 14 2HB HIS 14 4.664 5.934 0.961 95 HD2 HIS 14 2HD HIS 14 5.636 4.666 -1.254 96 HE1 HIS 14 1HE HIS 14 8.422 7.635 -2.491 97 HE2 HIS 14 2HE HIS 14 7.501 5.250 -2.889 98 H GLN 15 H GLN 15 3.626 9.162 -1.771 99 HA GLN 15 HA GLN 15 1.131 8.038 -2.294 100 1HB GLN 15 1HB GLN 15 3.034 9.359 -4.277 101 2HB GLN 15 2HB GLN 15 1.298 9.192 -4.455 102 1HG GLN 15 1HG GLN 15 2.805 10.897 -2.432 103 2HG GLN 15 2HG GLN 15 1.694 11.441 -3.674 104 1HE2 GLN 15 1HE2 GLN 15 2.013 11.011 -0.488 105 2HE2 GLN 15 2HE2 GLN 15 0.380 10.713 0.009 106 H LYS 16 H LYS 16 0.477 6.304 -3.600 107 HA LYS 16 HA LYS 16 2.544 4.371 -4.137 108 1HB LYS 16 1HB LYS 16 -0.469 4.238 -4.465 109 2HB LYS 16 2HB LYS 16 0.633 2.892 -4.673 110 1HG LYS 16 1HG LYS 16 1.464 3.403 -2.264 111 2HG LYS 16 2HG LYS 16 0.063 4.446 -2.116 112 1HD LYS 16 1HD LYS 16 0.014 1.460 -2.760 113 2HD LYS 16 2HD LYS 16 -0.438 2.189 -1.232 114 1HE LYS 16 1HE LYS 16 -2.260 3.475 -2.426 115 2HE LYS 16 2HE LYS 16 -1.838 2.645 -3.911 116 1HZ LYS 16 1HZ LYS 16 -2.871 1.442 -1.445 117 2HZ LYS 16 2HZ LYS 16 -3.573 1.457 -2.920 118 3HZ LYS 16 3HZ LYS 16 -2.240 0.550 -2.658 119 1HN NH2 17 1HN NH2 17 3.012 5.921 -7.339 120 2HN NH2 17 2HN NH2 17 3.517 6.000 -5.659 Start of MODEL 17 1 1H ACE 0 1H ACE 0 -4.843 -12.371 -2.111 2 2H ACE 0 2H ACE 0 -4.916 -13.167 -3.701 3 3H ACE 0 3H ACE 0 -5.321 -11.441 -3.552 4 H ASP 1 H ASP 1 -3.397 -10.258 -2.170 5 HA ASP 1 HA ASP 1 -1.128 -10.566 -3.933 6 1HB ASP 1 1HB ASP 1 -1.893 -8.729 -1.583 7 2HB ASP 1 2HB ASP 1 -0.448 -8.493 -2.545 8 H ALA 2 H ALA 2 1.123 -10.598 -3.061 9 HA ALA 2 HA ALA 2 1.302 -12.385 -0.785 10 1HB ALA 2 1HB ALA 2 2.586 -12.801 -2.872 11 2HB ALA 2 2HB ALA 2 3.435 -11.254 -2.641 12 3HB ALA 2 3HB ALA 2 3.652 -12.572 -1.464 13 H GLU 3 H GLU 3 3.468 -11.781 0.611 14 HA GLU 3 HA GLU 3 2.628 -9.575 2.093 15 1HB GLU 3 1HB GLU 3 5.151 -11.274 2.158 16 2HB GLU 3 2HB GLU 3 4.875 -9.975 3.302 17 1HG GLU 3 1HG GLU 3 2.965 -12.318 2.856 18 2HG GLU 3 2HG GLU 3 4.138 -12.230 4.156 19 H PHE 4 H PHE 4 4.270 -9.708 -0.855 20 HA PHE 4 HA PHE 4 6.201 -7.678 -0.409 21 1HB PHE 4 1HB PHE 4 4.828 -9.036 -2.785 22 2HB PHE 4 2HB PHE 4 5.942 -7.713 -3.067 23 HD1 PHE 4 1HD PHE 4 5.667 -11.129 -1.685 24 HD2 PHE 4 2HD PHE 4 8.288 -8.047 -2.966 25 HE1 PHE 4 1HE PHE 4 7.594 -12.735 -1.606 26 HE2 PHE 4 2HE PHE 4 10.215 -9.653 -2.887 27 HZ PHE 4 HZ PHE 4 9.845 -11.977 -2.208 28 H ARG 5 H ARG 5 2.760 -7.682 -0.807 29 HA ARG 5 HA ARG 5 2.905 -4.815 -1.207 30 1HB ARG 5 1HB ARG 5 2.197 -6.278 -3.318 31 2HB ARG 5 2HB ARG 5 0.661 -6.411 -2.485 32 1HG ARG 5 1HG ARG 5 0.661 -3.849 -2.292 33 2HG ARG 5 2HG ARG 5 2.055 -3.840 -3.355 34 1HD ARG 5 1HD ARG 5 0.113 -3.516 -4.760 35 2HD ARG 5 2HD ARG 5 0.678 -5.148 -5.059 36 HE ARG 5 HE ARG 5 -1.335 -5.950 -4.200 37 1HH1 ARG 5 1HH1 ARG 5 -1.017 -2.569 -3.317 38 2HH1 ARG 5 2HH1 ARG 5 -2.359 -2.587 -2.222 39 1HH2 ARG 5 2HH2 ARG 5 -3.240 -5.928 -2.920 40 2HH2 ARG 5 1HH2 ARG 5 -3.657 -4.507 -2.021 41 H HIS 6 H HIS 6 1.534 -3.670 0.187 42 HA HIS 6 HA HIS 6 -0.624 -5.132 1.456 43 1HB HIS 6 1HB HIS 6 1.899 -4.411 2.767 44 2HB HIS 6 2HB HIS 6 0.492 -3.779 3.600 45 HD2 HIS 6 2HD HIS 6 2.090 -7.262 2.701 46 HE1 HIS 6 1HE HIS 6 -1.050 -7.911 5.499 47 HE2 HIS 6 2HE HIS 6 0.887 -8.975 4.154 48 H ASP 7 H ASP 7 -2.145 -3.645 2.603 49 HA ASP 7 HA ASP 7 -1.807 -0.901 1.703 50 1HB ASP 7 1HB ASP 7 -4.367 -2.564 1.557 51 2HB ASP 7 2HB ASP 7 -4.281 -0.847 1.216 52 H SER 8 H SER 8 -3.242 -3.361 3.884 53 HA SER 8 HA SER 8 -4.601 -1.594 5.544 54 1HB SER 8 1HB SER 8 -3.378 -4.302 6.236 55 2HB SER 8 2HB SER 8 -4.624 -3.482 7.156 56 HG SER 8 HG SER 8 -6.070 -3.686 5.367 57 H GLY 9 H GLY 9 -1.204 -2.620 5.304 58 1HA GLY 9 1HA GLY 9 -0.559 -1.068 7.729 59 2HA GLY 9 2HA GLY 9 0.445 -2.300 6.991 60 H TYR 10 H TYR 10 -1.270 0.711 5.860 61 HA TYR 10 HA TYR 10 1.297 1.699 4.883 62 1HB TYR 10 1HB TYR 10 -0.221 0.320 3.172 63 2HB TYR 10 2HB TYR 10 -1.296 1.702 3.242 64 HD1 TYR 10 1HD TYR 10 2.060 0.552 2.197 65 HD2 TYR 10 2HD TYR 10 -0.757 3.771 2.122 66 HE1 TYR 10 1HE TYR 10 3.431 1.719 0.402 67 HE2 TYR 10 2HE TYR 10 0.624 4.927 0.327 68 HH TYR 10 HH TYR 10 2.390 4.859 -0.904 69 H GLU 11 H GLU 11 1.105 4.042 4.161 70 HA GLU 11 HA GLU 11 -1.147 5.337 5.463 71 1HB GLU 11 1HB GLU 11 1.643 5.432 6.311 72 2HB GLU 11 2HB GLU 11 1.092 7.036 5.870 73 1HG GLU 11 1HG GLU 11 -0.631 5.266 7.636 74 2HG GLU 11 2HG GLU 11 0.701 6.169 8.329 75 H VAL 12 H VAL 12 -1.512 7.597 4.674 76 HA VAL 12 HA VAL 12 -1.114 7.623 1.837 77 HB VAL 12 HB VAL 12 -3.199 8.259 3.181 78 1HG1 VAL 12 1HG1 VAL 12 -1.958 9.798 4.735 79 2HG1 VAL 12 2HG1 VAL 12 -1.779 10.933 3.375 80 3HG1 VAL 12 3HG1 VAL 12 -3.400 10.514 3.977 81 1HG2 VAL 12 1HG2 VAL 12 -3.937 9.792 1.480 82 2HG2 VAL 12 2HG2 VAL 12 -2.261 10.251 1.093 83 3HG2 VAL 12 3HG2 VAL 12 -2.843 8.609 0.723 84 H HIS 13 H HIS 13 1.136 8.046 4.008 85 HA HIS 13 HA HIS 13 1.994 10.709 3.508 86 1HB HIS 13 1HB HIS 13 3.360 8.307 4.746 87 2HB HIS 13 2HB HIS 13 4.096 9.894 4.638 88 HD2 HIS 13 2HD HIS 13 0.381 9.119 5.857 89 HE1 HIS 13 1HE HIS 13 2.484 11.150 8.949 90 HE2 HIS 13 2HE HIS 13 0.211 10.199 8.158 91 H HIS 14 H HIS 14 2.742 7.436 2.213 92 HA HIS 14 HA HIS 14 4.551 8.696 0.304 93 1HB HIS 14 1HB HIS 14 5.371 6.769 1.630 94 2HB HIS 14 2HB HIS 14 4.109 5.765 0.942 95 HD2 HIS 14 2HD HIS 14 5.480 4.136 -0.777 96 HE1 HIS 14 1HE HIS 14 7.775 7.129 -2.747 97 HE2 HIS 14 2HE HIS 14 7.184 4.614 -2.610 98 H GLN 15 H GLN 15 4.231 8.516 -1.958 99 HA GLN 15 HA GLN 15 1.550 8.534 -2.709 100 1HB GLN 15 1HB GLN 15 4.131 8.423 -4.322 101 2HB GLN 15 2HB GLN 15 2.555 8.574 -5.073 102 1HG GLN 15 1HG GLN 15 2.128 10.648 -3.709 103 2HG GLN 15 2HG GLN 15 3.733 10.507 -3.020 104 1HE2 GLN 15 1HE2 GLN 15 2.098 12.251 -5.083 105 2HE2 GLN 15 2HE2 GLN 15 3.288 12.634 -6.282 106 H LYS 16 H LYS 16 0.416 7.081 -4.219 107 HA LYS 16 HA LYS 16 1.592 4.435 -4.493 108 1HB LYS 16 1HB LYS 16 -0.011 4.873 -2.346 109 2HB LYS 16 2HB LYS 16 -1.218 4.439 -3.540 110 1HG LYS 16 1HG LYS 16 0.032 2.352 -4.074 111 2HG LYS 16 2HG LYS 16 1.282 2.792 -2.927 112 1HD LYS 16 1HD LYS 16 -0.693 2.923 -1.182 113 2HD LYS 16 2HD LYS 16 -1.593 1.994 -2.364 114 1HE LYS 16 1HE LYS 16 0.151 0.222 -2.339 115 2HE LYS 16 2HE LYS 16 1.118 1.163 -1.221 116 1HZ LYS 16 1HZ LYS 16 -1.543 0.036 -0.705 117 2HZ LYS 16 2HZ LYS 16 -0.134 -0.406 -0.007 118 3HZ LYS 16 3HZ LYS 16 -0.783 1.057 0.318 119 1HN NH2 17 1HN NH2 17 -0.398 3.930 -7.371 120 2HN NH2 17 2HN NH2 17 0.515 3.156 -6.087 Start of MODEL 18 1 1H ACE 0 1H ACE 0 -16.876 3.432 -5.274 2 2H ACE 0 2H ACE 0 -16.584 1.734 -4.830 3 3H ACE 0 3H ACE 0 -15.612 3.027 -4.088 4 H ASP 1 H ASP 1 -16.799 1.237 -2.405 5 HA ASP 1 HA ASP 1 -19.392 2.171 -1.631 6 1HB ASP 1 1HB ASP 1 -17.409 0.611 0.083 7 2HB ASP 1 2HB ASP 1 -19.141 0.373 -0.039 8 H ALA 2 H ALA 2 -19.869 3.002 0.586 9 HA ALA 2 HA ALA 2 -18.288 5.253 1.168 10 1HB ALA 2 1HB ALA 2 -19.830 5.460 3.107 11 2HB ALA 2 2HB ALA 2 -20.703 5.143 1.589 12 3HB ALA 2 3HB ALA 2 -20.457 3.830 2.765 13 H GLU 3 H GLU 3 -18.538 1.942 2.561 14 HA GLU 3 HA GLU 3 -16.517 2.608 4.491 15 1HB GLU 3 1HB GLU 3 -16.802 0.133 5.106 16 2HB GLU 3 2HB GLU 3 -18.208 1.154 5.332 17 1HG GLU 3 1HG GLU 3 -17.863 -0.243 2.675 18 2HG GLU 3 2HG GLU 3 -18.388 -1.192 4.051 19 H PHE 4 H PHE 4 -15.295 3.171 2.212 20 HA PHE 4 HA PHE 4 -14.304 1.109 0.667 21 1HB PHE 4 1HB PHE 4 -14.225 3.777 0.561 22 2HB PHE 4 2HB PHE 4 -12.750 3.614 1.493 23 HD1 PHE 4 1HD PHE 4 -14.338 2.888 -1.746 24 HD2 PHE 4 2HD PHE 4 -10.722 2.840 0.476 25 HE1 PHE 4 1HE PHE 4 -13.041 2.520 -3.863 26 HE2 PHE 4 2HE PHE 4 -9.426 2.472 -1.641 27 HZ PHE 4 HZ PHE 4 -10.601 2.316 -3.786 28 H ARG 5 H ARG 5 -12.483 -0.227 0.750 29 HA ARG 5 HA ARG 5 -11.485 -0.588 3.400 30 1HB ARG 5 1HB ARG 5 -11.482 -2.137 0.827 31 2HB ARG 5 2HB ARG 5 -10.144 -2.457 1.913 32 1HG ARG 5 1HG ARG 5 -11.861 -4.019 2.524 33 2HG ARG 5 2HG ARG 5 -11.863 -2.799 3.782 34 1HD ARG 5 1HD ARG 5 -14.177 -3.209 3.160 35 2HD ARG 5 2HD ARG 5 -13.751 -1.616 2.569 36 HE ARG 5 HE ARG 5 -13.417 -3.892 0.685 37 1HH1 ARG 5 2HH2 ARG 5 -15.342 -1.135 1.720 38 2HH1 ARG 5 1HH2 ARG 5 -16.166 -0.978 0.205 39 1HH2 ARG 5 2HH1 ARG 5 -14.511 -3.692 -1.313 40 2HH2 ARG 5 1HH1 ARG 5 -15.680 -2.435 -1.536 41 H HIS 6 H HIS 6 -9.151 -0.669 3.922 42 HA HIS 6 HA HIS 6 -7.457 0.643 1.944 43 1HB HIS 6 1HB HIS 6 -7.720 1.493 4.842 44 2HB HIS 6 2HB HIS 6 -6.511 2.088 3.722 45 HD2 HIS 6 2HD HIS 6 -10.379 2.441 4.370 46 HE1 HIS 6 1HE HIS 6 -9.216 5.404 1.547 47 HE2 HIS 6 2HE HIS 6 -11.132 4.456 3.005 48 H ASP 7 H ASP 7 -5.092 0.357 2.454 49 HA ASP 7 HA ASP 7 -4.657 -2.330 3.070 50 1HB ASP 7 1HB ASP 7 -2.396 -0.348 3.187 51 2HB ASP 7 2HB ASP 7 -2.446 -1.922 2.417 52 H SER 8 H SER 8 -4.377 -3.234 5.118 53 HA SER 8 HA SER 8 -4.211 -1.478 7.350 54 1HB SER 8 1HB SER 8 -5.606 -3.518 7.419 55 2HB SER 8 2HB SER 8 -4.194 -4.523 7.159 56 HG SER 8 HG SER 8 -3.327 -3.709 9.201 57 H GLY 9 H GLY 9 -1.968 -0.901 5.945 58 1HA GLY 9 1HA GLY 9 0.125 -1.327 7.717 59 2HA GLY 9 2HA GLY 9 0.275 -2.551 6.472 60 H TYR 10 H TYR 10 -1.075 0.775 6.088 61 HA TYR 10 HA TYR 10 1.339 1.692 4.805 62 1HB TYR 10 1HB TYR 10 -0.194 0.265 3.179 63 2HB TYR 10 2HB TYR 10 -1.348 1.576 3.318 64 HD1 TYR 10 1HD TYR 10 1.994 0.629 2.053 65 HD2 TYR 10 2HD TYR 10 -1.002 3.681 2.179 66 HE1 TYR 10 1HE TYR 10 3.173 1.874 0.177 67 HE2 TYR 10 2HE TYR 10 0.188 4.916 0.303 68 HH TYR 10 HH TYR 10 2.015 5.041 -0.892 69 H GLU 11 H GLU 11 1.066 4.018 4.042 70 HA GLU 11 HA GLU 11 -1.142 5.314 5.399 71 1HB GLU 11 1HB GLU 11 1.643 5.385 6.256 72 2HB GLU 11 2HB GLU 11 1.112 6.996 5.815 73 1HG GLU 11 1HG GLU 11 -0.615 5.229 7.586 74 2HG GLU 11 2HG GLU 11 0.702 6.162 8.270 75 H VAL 12 H VAL 12 -1.489 7.588 4.629 76 HA VAL 12 HA VAL 12 -1.165 7.597 1.791 77 HB VAL 12 HB VAL 12 -3.183 8.307 3.186 78 1HG1 VAL 12 1HG1 VAL 12 -1.889 9.787 4.728 79 2HG1 VAL 12 2HG1 VAL 12 -1.633 10.911 3.372 80 3HG1 VAL 12 3HG1 VAL 12 -3.281 10.592 3.964 81 1HG2 VAL 12 1HG2 VAL 12 -3.920 9.863 1.512 82 2HG2 VAL 12 2HG2 VAL 12 -2.244 10.286 1.087 83 3HG2 VAL 12 3HG2 VAL 12 -2.873 8.662 0.718 84 H HIS 13 H HIS 13 1.034 8.183 4.135 85 HA HIS 13 HA HIS 13 2.010 10.722 3.405 86 1HB HIS 13 1HB HIS 13 3.345 8.378 4.785 87 2HB HIS 13 2HB HIS 13 4.053 9.974 4.635 88 HD2 HIS 13 2HD HIS 13 0.359 9.075 5.855 89 HE1 HIS 13 1HE HIS 13 2.304 11.418 8.829 90 HE2 HIS 13 2HE HIS 13 0.102 10.277 8.087 91 H HIS 14 H HIS 14 2.536 7.379 2.242 92 HA HIS 14 HA HIS 14 4.556 8.397 0.403 93 1HB HIS 14 1HB HIS 14 5.177 6.468 1.773 94 2HB HIS 14 2HB HIS 14 3.800 5.565 1.174 95 HD2 HIS 14 2HD HIS 14 5.067 3.649 -0.339 96 HE1 HIS 14 1HE HIS 14 7.436 6.266 -2.717 97 HE2 HIS 14 2HE HIS 14 6.721 3.819 -2.270 98 H GLN 15 H GLN 15 4.057 8.785 -1.700 99 HA GLN 15 HA GLN 15 1.410 8.464 -2.540 100 1HB GLN 15 1HB GLN 15 3.967 9.179 -4.034 101 2HB GLN 15 2HB GLN 15 2.390 9.185 -4.798 102 1HG GLN 15 1HG GLN 15 1.568 10.837 -3.117 103 2HG GLN 15 2HG GLN 15 3.129 10.815 -2.321 104 1HE2 GLN 15 1HE2 GLN 15 3.673 12.898 -2.647 105 2HE2 GLN 15 2HE2 GLN 15 4.020 13.604 -4.191 106 H LYS 16 H LYS 16 0.512 6.478 -2.924 107 HA LYS 16 HA LYS 16 2.101 4.253 -3.659 108 1HB LYS 16 1HB LYS 16 -0.096 4.331 -2.312 109 2HB LYS 16 2HB LYS 16 -0.907 4.429 -3.861 110 1HG LYS 16 1HG LYS 16 0.378 2.334 -4.572 111 2HG LYS 16 2HG LYS 16 0.964 2.206 -2.925 112 1HD LYS 16 1HD LYS 16 -1.988 2.247 -3.716 113 2HD LYS 16 2HD LYS 16 -1.075 0.794 -3.361 114 1HE LYS 16 1HE LYS 16 -0.600 1.669 -1.054 115 2HE LYS 16 2HE LYS 16 -1.542 3.103 -1.412 116 1HZ LYS 16 1HZ LYS 16 -2.527 0.339 -1.327 117 2HZ LYS 16 2HZ LYS 16 -2.918 1.558 -0.314 118 3HZ LYS 16 3HZ LYS 16 -3.421 1.595 -1.867 119 1HN NH2 17 1HN NH2 17 0.566 6.138 -6.973 120 2HN NH2 17 2HN NH2 17 0.241 6.695 -5.339 Start of MODEL 19 1 1H ACE 0 1H ACE 0 -7.105 -0.704 8.116 2 2H ACE 0 2H ACE 0 -7.995 0.829 7.944 3 3H ACE 0 3H ACE 0 -6.753 0.381 6.749 4 H ASP 1 H ASP 1 -7.236 -2.167 6.060 5 HA ASP 1 HA ASP 1 -9.663 -1.892 4.567 6 1HB ASP 1 1HB ASP 1 -7.481 -4.014 4.996 7 2HB ASP 1 2HB ASP 1 -8.811 -4.287 3.888 8 H ALA 2 H ALA 2 -11.512 -3.271 4.632 9 HA ALA 2 HA ALA 2 -12.152 -4.232 7.243 10 1HB ALA 2 1HB ALA 2 -13.810 -3.148 5.782 11 2HB ALA 2 2HB ALA 2 -13.601 -4.437 4.572 12 3HB ALA 2 3HB ALA 2 -14.304 -4.815 6.163 13 H GLU 3 H GLU 3 -10.914 -5.571 4.194 14 HA GLU 3 HA GLU 3 -11.228 -8.237 5.297 15 1HB GLU 3 1HB GLU 3 -11.975 -7.786 2.941 16 2HB GLU 3 2HB GLU 3 -10.326 -7.376 2.513 17 1HG GLU 3 1HG GLU 3 -10.876 -9.737 1.924 18 2HG GLU 3 2HG GLU 3 -9.556 -9.644 3.073 19 H PHE 4 H PHE 4 -9.384 -9.690 5.470 20 HA PHE 4 HA PHE 4 -7.149 -8.488 6.573 21 1HB PHE 4 1HB PHE 4 -8.006 -10.855 6.901 22 2HB PHE 4 2HB PHE 4 -7.569 -11.235 5.247 23 HD1 PHE 4 1HD PHE 4 -6.005 -9.946 8.383 24 HD2 PHE 4 2HD PHE 4 -5.537 -12.260 4.857 25 HE1 PHE 4 1HE PHE 4 -3.720 -10.650 9.149 26 HE2 PHE 4 2HE PHE 4 -3.253 -12.964 5.622 27 HZ PHE 4 HZ PHE 4 -2.371 -12.151 7.759 28 H ARG 5 H ARG 5 -5.755 -7.160 5.489 29 HA ARG 5 HA ARG 5 -4.576 -8.293 3.106 30 1HB ARG 5 1HB ARG 5 -5.831 -5.527 3.348 31 2HB ARG 5 2HB ARG 5 -4.584 -5.847 2.158 32 1HG ARG 5 1HG ARG 5 -5.971 -7.725 1.229 33 2HG ARG 5 2HG ARG 5 -7.223 -7.370 2.402 34 1HD ARG 5 1HD ARG 5 -7.928 -6.228 0.429 35 2HD ARG 5 2HD ARG 5 -7.249 -4.964 1.436 36 HE ARG 5 HE ARG 5 -5.766 -6.269 -0.826 37 1HH1 ARG 5 1HH2 ARG 5 -6.633 -3.406 1.024 38 2HH1 ARG 5 2HH2 ARG 5 -5.344 -2.443 0.381 39 1HH2 ARG 5 1HH1 ARG 5 -4.302 -4.896 -1.928 40 2HH2 ARG 5 2HH1 ARG 5 -4.027 -3.288 -1.343 41 H HIS 6 H HIS 6 -2.333 -8.075 3.131 42 HA HIS 6 HA HIS 6 -1.112 -6.867 5.368 43 1HB HIS 6 1HB HIS 6 0.183 -7.776 2.785 44 2HB HIS 6 2HB HIS 6 0.971 -7.537 4.332 45 HD2 HIS 6 2HD HIS 6 -1.180 -10.216 2.483 46 HE1 HIS 6 1HE HIS 6 -0.157 -11.793 6.300 47 HE2 HIS 6 2HE HIS 6 -1.244 -12.262 3.999 48 H ASP 7 H ASP 7 -2.281 -5.678 2.326 49 HA ASP 7 HA ASP 7 -0.400 -3.617 2.016 50 1HB ASP 7 1HB ASP 7 -1.964 -4.566 0.236 51 2HB ASP 7 2HB ASP 7 -3.286 -3.727 1.024 52 H SER 8 H SER 8 -2.900 -4.218 4.275 53 HA SER 8 HA SER 8 -3.975 -1.645 4.513 54 1HB SER 8 1HB SER 8 -5.088 -3.699 5.364 55 2HB SER 8 2HB SER 8 -3.814 -3.914 6.547 56 HG SER 8 HG SER 8 -4.481 -1.572 7.196 57 H GLY 9 H GLY 9 -0.888 -2.942 5.251 58 1HA GLY 9 1HA GLY 9 -0.343 -1.238 7.531 59 2HA GLY 9 2HA GLY 9 0.764 -2.319 6.707 60 H TYR 10 H TYR 10 -1.245 0.582 5.793 61 HA TYR 10 HA TYR 10 1.179 1.908 4.893 62 1HB TYR 10 1HB TYR 10 -0.037 0.386 3.077 63 2HB TYR 10 2HB TYR 10 -1.319 1.578 3.139 64 HD1 TYR 10 1HD TYR 10 1.978 0.791 1.856 65 HD2 TYR 10 2HD TYR 10 -0.836 3.958 2.452 66 HE1 TYR 10 1HE TYR 10 3.215 2.220 0.155 67 HE2 TYR 10 2HE TYR 10 0.410 5.376 0.749 68 HH TYR 10 HH TYR 10 2.111 5.521 -0.569 69 H GLU 11 H GLU 11 0.934 4.206 4.675 70 HA GLU 11 HA GLU 11 -1.660 5.183 5.560 71 1HB GLU 11 1HB GLU 11 0.349 5.071 7.330 72 2HB GLU 11 2HB GLU 11 0.839 6.556 6.537 73 1HG GLU 11 1HG GLU 11 -1.575 7.396 6.889 74 2HG GLU 11 2HG GLU 11 -1.824 5.997 7.915 75 H VAL 12 H VAL 12 -1.918 7.609 5.095 76 HA VAL 12 HA VAL 12 -1.157 7.976 2.365 77 HB VAL 12 HB VAL 12 -2.624 9.831 4.248 78 1HG1 VAL 12 1HG1 VAL 12 -1.818 10.885 2.167 79 2HG1 VAL 12 2HG1 VAL 12 -2.659 9.636 1.217 80 3HG1 VAL 12 3HG1 VAL 12 -3.594 10.776 2.213 81 1HG2 VAL 12 1HG2 VAL 12 -3.807 7.760 4.304 82 2HG2 VAL 12 2HG2 VAL 12 -4.689 8.825 3.183 83 3HG2 VAL 12 3HG2 VAL 12 -3.638 7.537 2.546 84 H HIS 13 H HIS 13 1.215 7.987 2.701 85 HA HIS 13 HA HIS 13 2.039 10.722 3.269 86 1HB HIS 13 1HB HIS 13 3.251 8.220 4.454 87 2HB HIS 13 2HB HIS 13 4.142 9.724 4.332 88 HD2 HIS 13 2HD HIS 13 0.715 8.579 6.028 89 HE1 HIS 13 1HE HIS 13 2.469 11.690 8.342 90 HE2 HIS 13 2HE HIS 13 0.495 10.034 8.109 91 H HIS 14 H HIS 14 3.014 7.458 2.020 92 HA HIS 14 HA HIS 14 4.687 8.813 0.064 93 1HB HIS 14 1HB HIS 14 5.730 7.017 1.304 94 2HB HIS 14 2HB HIS 14 4.441 5.907 0.881 95 HD2 HIS 14 2HD HIS 14 5.184 4.285 -1.171 96 HE1 HIS 14 1HE HIS 14 7.918 6.912 -3.103 97 HE2 HIS 14 2HE HIS 14 6.863 4.550 -3.070 98 H GLN 15 H GLN 15 4.498 8.297 -2.238 99 HA GLN 15 HA GLN 15 1.835 8.335 -3.058 100 1HB GLN 15 1HB GLN 15 4.432 7.915 -4.595 101 2HB GLN 15 2HB GLN 15 2.875 8.088 -5.380 102 1HG GLN 15 1HG GLN 15 2.572 10.315 -4.249 103 2HG GLN 15 2HG GLN 15 4.153 10.143 -3.514 104 1HE2 GLN 15 2HE2 GLN 15 2.731 11.840 -5.713 105 2HE2 GLN 15 1HE2 GLN 15 3.904 11.949 -6.983 106 H LYS 16 H LYS 16 0.445 6.624 -3.004 107 HA LYS 16 HA LYS 16 1.523 3.951 -3.030 108 1HB LYS 16 1HB LYS 16 -0.351 4.845 -1.517 109 2HB LYS 16 2HB LYS 16 -1.391 4.744 -2.923 110 1HG LYS 16 1HG LYS 16 -0.792 2.316 -3.175 111 2HG LYS 16 2HG LYS 16 0.212 2.426 -1.743 112 1HD LYS 16 1HD LYS 16 -1.811 3.127 -0.411 113 2HD LYS 16 2HD LYS 16 -2.799 2.933 -1.845 114 1HE LYS 16 1HE LYS 16 -3.048 0.876 -0.651 115 2HE LYS 16 2HE LYS 16 -1.944 0.502 -1.960 116 1HZ LYS 16 1HZ LYS 16 -1.217 1.075 0.826 117 2HZ LYS 16 2HZ LYS 16 -1.064 -0.349 0.041 118 3HZ LYS 16 3HZ LYS 16 -0.123 0.918 -0.377 119 1HN NH2 17 1HN NH2 17 1.430 4.116 -6.622 120 2HN NH2 17 2HN NH2 17 2.428 4.523 -5.236 Start of MODEL 20 1 1H ACE 0 1H ACE 0 -12.826 -6.557 -0.363 2 2H ACE 0 2H ACE 0 -12.418 -6.863 1.342 3 3H ACE 0 3H ACE 0 -12.963 -8.202 0.303 4 H ASP 1 H ASP 1 -11.562 -8.132 -1.941 5 HA ASP 1 HA ASP 1 -9.036 -9.035 -1.149 6 1HB ASP 1 1HB ASP 1 -9.959 -7.935 -3.868 7 2HB ASP 1 2HB ASP 1 -8.752 -9.180 -3.615 8 H ALA 2 H ALA 2 -10.256 -5.831 -2.059 9 HA ALA 2 HA ALA 2 -7.720 -4.744 -2.721 10 1HB ALA 2 1HB ALA 2 -8.951 -2.596 -2.601 11 2HB ALA 2 2HB ALA 2 -9.846 -3.814 -3.540 12 3HB ALA 2 3HB ALA 2 -10.338 -3.439 -1.871 13 H GLU 3 H GLU 3 -9.539 -5.338 0.265 14 HA GLU 3 HA GLU 3 -7.896 -3.535 1.755 15 1HB GLU 3 1HB GLU 3 -10.003 -5.560 2.629 16 2HB GLU 3 2HB GLU 3 -9.204 -4.440 3.715 17 1HG GLU 3 1HG GLU 3 -10.105 -2.512 2.476 18 2HG GLU 3 2HG GLU 3 -10.782 -3.566 1.250 19 H PHE 4 H PHE 4 -7.998 -6.966 0.896 20 HA PHE 4 HA PHE 4 -6.193 -7.745 2.982 21 1HB PHE 4 1HB PHE 4 -8.043 -9.118 1.745 22 2HB PHE 4 2HB PHE 4 -6.976 -9.137 0.355 23 HD1 PHE 4 1HD PHE 4 -6.642 -9.805 4.024 24 HD2 PHE 4 2HD PHE 4 -5.836 -11.107 0.066 25 HE1 PHE 4 1HE PHE 4 -5.501 -11.850 4.928 26 HE2 PHE 4 2HE PHE 4 -4.695 -13.152 0.971 27 HZ PHE 4 HZ PHE 4 -4.541 -13.499 3.391 28 H ARG 5 H ARG 5 -4.861 -5.675 1.943 29 HA ARG 5 HA ARG 5 -2.828 -6.985 0.347 30 1HB ARG 5 1HB ARG 5 -4.240 -4.361 -0.253 31 2HB ARG 5 2HB ARG 5 -2.594 -4.606 -0.802 32 1HG ARG 5 1HG ARG 5 -3.200 -6.446 -2.201 33 2HG ARG 5 2HG ARG 5 -4.723 -6.697 -1.371 34 1HD ARG 5 1HD ARG 5 -5.100 -5.614 -3.567 35 2HD ARG 5 2HD ARG 5 -5.597 -4.548 -2.267 36 HE ARG 5 HE ARG 5 -3.121 -4.254 -3.911 37 1HH1 ARG 5 2HH1 ARG 5 -5.422 -2.927 -1.606 38 2HH1 ARG 5 1HH1 ARG 5 -4.692 -1.356 -1.585 39 1HH2 ARG 5 1HH2 ARG 5 -2.190 -2.165 -3.927 40 2HH2 ARG 5 2HH2 ARG 5 -2.802 -0.938 -2.868 41 H HIS 6 H HIS 6 -0.886 -5.092 0.168 42 HA HIS 6 HA HIS 6 0.002 -4.955 2.836 43 1HB HIS 6 1HB HIS 6 1.139 -3.681 0.331 44 2HB HIS 6 2HB HIS 6 1.974 -3.841 1.863 45 HD2 HIS 6 2HD HIS 6 2.330 -5.521 -1.295 46 HE1 HIS 6 1HE HIS 6 2.393 -8.798 1.420 47 HE2 HIS 6 2HE HIS 6 2.855 -7.997 -0.997 48 H ASP 7 H ASP 7 -2.046 -2.941 0.925 49 HA ASP 7 HA ASP 7 -1.257 -0.457 1.895 50 1HB ASP 7 1HB ASP 7 -3.759 -1.601 0.644 51 2HB ASP 7 2HB ASP 7 -3.845 0.002 1.347 52 H SER 8 H SER 8 -2.905 -3.173 3.316 53 HA SER 8 HA SER 8 -4.624 -1.874 5.053 54 1HB SER 8 1HB SER 8 -4.582 -3.997 6.336 55 2HB SER 8 2HB SER 8 -4.743 -4.288 4.616 56 HG SER 8 HG SER 8 -2.675 -5.064 4.491 57 H GLY 9 H GLY 9 -1.142 -2.131 4.958 58 1HA GLY 9 1HA GLY 9 -1.003 -0.922 7.654 59 2HA GLY 9 2HA GLY 9 0.134 -2.143 7.116 60 H TYR 10 H TYR 10 -1.323 0.617 5.270 61 HA TYR 10 HA TYR 10 1.345 1.816 5.119 62 1HB TYR 10 1HB TYR 10 0.574 0.225 3.139 63 2HB TYR 10 2HB TYR 10 -0.615 1.460 2.780 64 HD1 TYR 10 1HD TYR 10 2.801 0.416 2.358 65 HD2 TYR 10 2HD TYR 10 0.212 3.819 2.214 66 HE1 TYR 10 1HE TYR 10 4.515 1.671 0.961 67 HE2 TYR 10 2HE TYR 10 1.934 5.062 0.818 68 HH TYR 10 HH TYR 10 3.827 4.951 -0.218 69 H GLU 11 H GLU 11 1.127 3.843 5.922 70 HA GLU 11 HA GLU 11 -1.446 5.061 5.901 71 1HB GLU 11 1HB GLU 11 0.506 5.170 7.700 72 2HB GLU 11 2HB GLU 11 1.084 6.500 6.716 73 1HG GLU 11 1HG GLU 11 -1.219 7.559 6.895 74 2HG GLU 11 2HG GLU 11 -1.681 6.276 7.996 75 H VAL 12 H VAL 12 -1.936 7.181 4.942 76 HA VAL 12 HA VAL 12 -0.887 7.314 2.292 77 HB VAL 12 HB VAL 12 -2.835 9.072 3.798 78 1HG1 VAL 12 1HG1 VAL 12 -1.949 10.298 1.919 79 2HG1 VAL 12 2HG1 VAL 12 -2.176 8.901 0.840 80 3HG1 VAL 12 3HG1 VAL 12 -3.591 9.747 1.510 81 1HG2 VAL 12 1HG2 VAL 12 -4.564 7.800 2.555 82 2HG2 VAL 12 2HG2 VAL 12 -3.292 6.727 1.923 83 3HG2 VAL 12 3HG2 VAL 12 -3.626 6.777 3.670 84 H HIS 13 H HIS 13 1.351 7.801 2.512 85 HA HIS 13 HA HIS 13 1.758 10.628 3.081 86 1HB HIS 13 1HB HIS 13 3.280 8.324 4.291 87 2HB HIS 13 2HB HIS 13 4.029 9.896 4.089 88 HD2 HIS 13 2HD HIS 13 0.835 8.449 5.979 89 HE1 HIS 13 1HE HIS 13 2.221 11.918 8.016 90 HE2 HIS 13 2HE HIS 13 0.492 9.994 7.976 91 H HIS 14 H HIS 14 3.433 7.599 1.955 92 HA HIS 14 HA HIS 14 4.612 9.208 -0.171 93 1HB HIS 14 1HB HIS 14 6.132 7.909 1.264 94 2HB HIS 14 2HB HIS 14 5.301 6.429 0.827 95 HD2 HIS 14 2HD HIS 14 5.634 5.684 -1.985 96 HE1 HIS 14 1HE HIS 14 9.139 8.052 -2.451 97 HE2 HIS 14 2HE HIS 14 7.686 6.145 -3.424 98 H GLN 15 H GLN 15 3.233 9.362 -1.890 99 HA GLN 15 HA GLN 15 1.312 7.446 -2.457 100 1HB GLN 15 1HB GLN 15 1.289 9.856 -3.193 101 2HB GLN 15 2HB GLN 15 2.546 9.488 -4.357 102 1HG GLN 15 1HG GLN 15 0.339 9.427 -5.453 103 2HG GLN 15 2HG GLN 15 1.060 7.829 -5.468 104 1HE2 GLN 15 2HE2 GLN 15 -1.459 9.854 -4.257 105 2HE2 GLN 15 1HE2 GLN 15 -2.409 8.648 -3.456 106 H LYS 16 H LYS 16 1.214 5.740 -3.989 107 HA LYS 16 HA LYS 16 3.646 5.167 -5.475 108 1HB LYS 16 1HB LYS 16 3.851 2.920 -4.611 109 2HB LYS 16 2HB LYS 16 3.967 4.068 -3.293 110 1HG LYS 16 1HG LYS 16 1.582 3.673 -2.708 111 2HG LYS 16 2HG LYS 16 1.415 2.573 -4.062 112 1HD LYS 16 1HD LYS 16 3.269 1.149 -3.037 113 2HD LYS 16 2HD LYS 16 3.225 2.195 -1.632 114 1HE LYS 16 1HE LYS 16 0.791 0.684 -2.694 115 2HE LYS 16 2HE LYS 16 1.825 0.083 -1.413 116 1HZ LYS 16 1HZ LYS 16 -0.097 1.275 -0.582 117 2HZ LYS 16 2HZ LYS 16 1.287 2.008 -0.118 118 3HZ LYS 16 3HZ LYS 16 0.390 2.646 -1.324 119 1HN NH2 17 1HN NH2 17 1.681 3.220 -7.729 120 2HN NH2 17 2HN NH2 17 3.280 3.393 -7.024
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