NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
628624 | 6cxp | 30447 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 HIS 1 HT1 HIS 1 4.031 5.320 6.514 2 H2 HIS 1 HT2 HIS 1 3.213 3.812 6.483 3 H3 HIS 1 HT3 HIS 1 2.383 5.250 6.048 4 HA HIS 1 HA HIS 1 3.522 5.478 4.092 5 HB2 HIS 1 HB2 HIS 1 5.580 4.212 5.605 6 HB3 HIS 1 HB1 HIS 1 5.351 3.282 4.128 7 HD1 HIS 1 HD1 HIS 1 5.147 7.050 4.526 8 HD2 HIS 1 HD2 HIS 1 7.435 4.157 2.613 9 HE1 HIS 1 HE1 HIS 1 6.743 8.320 3.054 10 HE2 HIS 1 HE2 HIS 1 8.176 6.552 1.975 11 H ARG 2 HN ARG 2 1.368 3.757 5.205 12 HA ARG 2 HA ARG 2 1.391 1.233 3.944 13 HB2 ARG 2 HB2 ARG 2 -0.159 2.153 5.812 14 HB3 ARG 2 HB1 ARG 2 -1.132 2.770 4.484 15 HG2 ARG 2 HG2 ARG 2 -1.971 0.758 4.008 16 HG3 ARG 2 HG1 ARG 2 -0.395 -0.037 4.173 17 HD2 ARG 2 HD2 ARG 2 -0.665 0.111 6.648 18 HD3 ARG 2 HD1 ARG 2 -2.297 0.725 6.388 19 HE ARG 2 HE ARG 2 -2.976 -1.416 6.011 20 HH11 ARG 2 HH11 ARG 2 0.473 -1.259 5.499 21 HH12 ARG 2 HH12 ARG 2 0.639 -2.965 5.250 22 HH21 ARG 2 HH21 ARG 2 -2.759 -3.659 5.684 23 HH22 ARG 2 HH22 ARG 2 -1.195 -4.328 5.354 24 H PHE 3 HN PHE 3 2.161 1.655 1.823 25 HA PHE 3 HA PHE 3 0.453 3.201 0.048 26 HB2 PHE 3 HB2 PHE 3 3.219 2.465 0.103 27 HB3 PHE 3 HB1 PHE 3 2.503 1.958 -1.432 28 HD1 PHE 3 HD1 PHE 3 2.647 4.906 0.849 29 HD2 PHE 3 HD2 PHE 3 2.395 3.479 -3.153 30 HE1 PHE 3 HE1 PHE 3 2.818 7.216 0.018 31 HE2 PHE 3 HE2 PHE 3 2.568 5.786 -3.991 32 HZ PHE 3 HZ PHE 3 2.780 7.658 -2.405 33 H LEU 4 HN LEU 4 -1.400 1.916 -0.064 34 HA LEU 4 HA LEU 4 -1.533 -0.813 -0.486 35 HB2 LEU 4 HB2 LEU 4 -3.404 1.313 -1.527 36 HB3 LEU 4 HB1 LEU 4 -3.774 -0.399 -1.431 37 HG LEU 4 HG LEU 4 -3.128 0.045 1.138 38 HD11 LEU 4 HD11 LEU 4 -3.778 2.677 -0.039 39 HD12 LEU 4 HD12 LEU 4 -2.757 2.267 1.339 40 HD13 LEU 4 HD13 LEU 4 -4.512 2.288 1.517 41 HD21 LEU 4 HD21 LEU 4 -5.721 0.655 1.287 42 HD22 LEU 4 HD22 LEU 4 -5.145 -0.965 0.894 43 HD23 LEU 4 HD23 LEU 4 -5.660 0.124 -0.394 44 H ARG 5 HN ARG 5 -2.050 -2.040 -2.412 45 HA ARG 5 HA ARG 5 -1.585 -0.928 -5.007 46 HB2 ARG 5 HB2 ARG 5 0.721 -1.494 -3.696 47 HB3 ARG 5 HB1 ARG 5 0.400 -3.053 -4.465 48 HG2 ARG 5 HG2 ARG 5 0.724 -2.236 -6.567 49 HG3 ARG 5 HG1 ARG 5 0.204 -0.605 -6.137 50 HD2 ARG 5 HD2 ARG 5 2.453 -0.928 -4.608 51 HD3 ARG 5 HD1 ARG 5 2.868 -1.813 -6.075 52 HE ARG 5 HE ARG 5 1.756 0.773 -6.605 53 HH11 ARG 5 HH11 ARG 5 4.687 -0.942 -5.802 54 HH12 ARG 5 HH12 ARG 5 5.728 0.264 -6.480 55 HH21 ARG 5 HH21 ARG 5 3.123 2.361 -7.498 56 HH22 ARG 5 HH22 ARG 5 4.840 2.141 -7.443 57 H HIS 6 HN HIS 6 -3.462 -1.873 -5.676 58 HA HIS 6 HA HIS 6 -3.524 -4.820 -5.652 59 HB2 HIS 6 HB2 HIS 6 -6.010 -4.632 -5.697 60 HB3 HIS 6 HB1 HIS 6 -5.284 -3.984 -4.219 61 HD1 HIS 6 HD1 HIS 6 -4.906 -1.232 -4.376 62 HD2 HIS 6 HD2 HIS 6 -7.805 -2.950 -6.808 63 HE1 HIS 6 HE1 HIS 6 -6.426 0.656 -5.046 64 HE2 HIS 6 HE2 HIS 6 -8.125 -0.393 -6.583 Start of MODEL 2 1 H1 HIS 1 HT1 HIS 1 2.763 4.481 6.151 2 H2 HIS 1 HT2 HIS 1 1.556 5.578 5.615 3 H3 HIS 1 HT3 HIS 1 3.122 6.152 6.019 4 HA HIS 1 HA HIS 1 2.568 5.925 3.609 5 HB2 HIS 1 HB2 HIS 1 4.963 4.760 5.009 6 HB3 HIS 1 HB1 HIS 1 4.890 4.818 3.251 7 HD1 HIS 1 HD1 HIS 1 5.185 7.098 2.129 8 HD2 HIS 1 HD2 HIS 1 5.203 7.272 6.281 9 HE1 HIS 1 HE1 HIS 1 5.981 9.414 2.702 10 HE2 HIS 1 HE2 HIS 1 5.899 9.525 5.217 11 H ARG 2 HN ARG 2 0.988 3.796 4.922 12 HA ARG 2 HA ARG 2 1.756 1.285 3.820 13 HB2 ARG 2 HB2 ARG 2 0.164 1.789 5.803 14 HB3 ARG 2 HB1 ARG 2 -1.066 1.998 4.565 15 HG2 ARG 2 HG2 ARG 2 -0.535 -0.299 3.749 16 HG3 ARG 2 HG1 ARG 2 0.527 -0.486 5.156 17 HD2 ARG 2 HD2 ARG 2 -1.671 0.329 6.416 18 HD3 ARG 2 HD1 ARG 2 -2.437 -0.387 4.999 19 HE ARG 2 HE ARG 2 -0.553 -2.195 6.025 20 HH11 ARG 2 HH11 ARG 2 -3.637 -0.792 6.859 21 HH12 ARG 2 HH12 ARG 2 -4.146 -2.156 7.795 22 HH21 ARG 2 HH21 ARG 2 -1.220 -3.991 7.255 23 HH22 ARG 2 HH22 ARG 2 -2.774 -3.973 8.021 24 H PHE 3 HN PHE 3 2.194 2.107 1.624 25 HA PHE 3 HA PHE 3 -0.136 2.707 -0.002 26 HB2 PHE 3 HB2 PHE 3 2.666 3.239 -0.162 27 HB3 PHE 3 HB1 PHE 3 2.151 2.406 -1.634 28 HD1 PHE 3 HD1 PHE 3 1.155 5.226 0.592 29 HD2 PHE 3 HD2 PHE 3 1.261 3.644 -3.357 30 HE1 PHE 3 HE1 PHE 3 0.249 7.342 -0.276 31 HE2 PHE 3 HE2 PHE 3 0.357 5.758 -4.232 32 HZ PHE 3 HZ PHE 3 -0.151 7.611 -2.691 33 H LEU 4 HN LEU 4 -1.189 0.655 0.221 34 HA LEU 4 HA LEU 4 -0.102 -1.822 -0.389 35 HB2 LEU 4 HB2 LEU 4 -2.919 -0.861 -0.880 36 HB3 LEU 4 HB1 LEU 4 -2.412 -2.539 -0.853 37 HG LEU 4 HG LEU 4 -1.545 -1.790 1.576 38 HD11 LEU 4 HD11 LEU 4 -3.575 0.192 0.754 39 HD12 LEU 4 HD12 LEU 4 -2.231 0.340 1.886 40 HD13 LEU 4 HD13 LEU 4 -3.716 -0.473 2.382 41 HD21 LEU 4 HD21 LEU 4 -2.976 -3.697 1.109 42 HD22 LEU 4 HD22 LEU 4 -4.357 -2.625 0.874 43 HD23 LEU 4 HD23 LEU 4 -3.613 -2.769 2.467 44 H ARG 5 HN ARG 5 -1.229 -3.105 -2.375 45 HA ARG 5 HA ARG 5 -0.600 -1.575 -4.813 46 HB2 ARG 5 HB2 ARG 5 1.188 -3.212 -4.176 47 HB3 ARG 5 HB1 ARG 5 0.000 -4.506 -4.370 48 HG2 ARG 5 HG2 ARG 5 -0.250 -3.285 -6.752 49 HG3 ARG 5 HG1 ARG 5 1.442 -2.928 -6.399 50 HD2 ARG 5 HD2 ARG 5 1.766 -5.367 -5.934 51 HD3 ARG 5 HD1 ARG 5 0.128 -5.637 -6.527 52 HE ARG 5 HE ARG 5 1.390 -4.253 -8.526 53 HH11 ARG 5 HH11 ARG 5 1.961 -7.252 -6.836 54 HH12 ARG 5 HH12 ARG 5 2.736 -8.011 -8.187 55 HH21 ARG 5 HH21 ARG 5 2.408 -5.249 -10.304 56 HH22 ARG 5 HH22 ARG 5 2.990 -6.873 -10.155 57 H HIS 6 HN HIS 6 -2.944 -1.206 -4.812 58 HA HIS 6 HA HIS 6 -4.372 -3.498 -5.989 59 HB2 HIS 6 HB2 HIS 6 -6.465 -2.561 -4.986 60 HB3 HIS 6 HB1 HIS 6 -5.298 -3.149 -3.792 61 HD1 HIS 6 HD1 HIS 6 -3.725 -1.121 -2.768 62 HD2 HIS 6 HD2 HIS 6 -7.371 -0.069 -4.460 63 HE1 HIS 6 HE1 HIS 6 -4.249 1.167 -1.866 64 HE2 HIS 6 HE2 HIS 6 -6.417 1.819 -2.973 Start of MODEL 3 1 H1 HIS 1 HT1 HIS 1 2.926 4.335 6.379 2 H2 HIS 1 HT2 HIS 1 1.773 5.511 5.896 3 H3 HIS 1 HT3 HIS 1 3.359 5.992 6.342 4 HA HIS 1 HA HIS 1 2.819 5.924 3.919 5 HB2 HIS 1 HB2 HIS 1 5.147 4.546 5.247 6 HB3 HIS 1 HB1 HIS 1 5.090 4.769 3.501 7 HD1 HIS 1 HD1 HIS 1 7.248 6.280 3.844 8 HD2 HIS 1 HD2 HIS 1 3.735 7.766 5.491 9 HE1 HIS 1 HE1 HIS 1 7.700 8.709 4.312 10 HE2 HIS 1 HE2 HIS 1 5.589 9.566 5.387 11 H ARG 2 HN ARG 2 1.143 3.787 5.116 12 HA ARG 2 HA ARG 2 1.794 1.300 3.924 13 HB2 ARG 2 HB2 ARG 2 0.091 1.909 5.829 14 HB3 ARG 2 HB1 ARG 2 -1.036 2.092 4.492 15 HG2 ARG 2 HG2 ARG 2 -0.227 -0.265 3.797 16 HG3 ARG 2 HG1 ARG 2 0.359 -0.366 5.467 17 HD2 ARG 2 HD2 ARG 2 -1.734 -0.452 6.335 18 HD3 ARG 2 HD1 ARG 2 -2.410 0.603 5.094 19 HE ARG 2 HE ARG 2 -3.010 -1.256 3.920 20 HH11 ARG 2 HH11 ARG 2 -0.511 -2.151 6.185 21 HH12 ARG 2 HH12 ARG 2 -0.616 -3.842 5.824 22 HH21 ARG 2 HH21 ARG 2 -3.149 -3.479 3.444 23 HH22 ARG 2 HH22 ARG 2 -2.113 -4.596 4.267 24 H PHE 3 HN PHE 3 2.369 1.937 1.769 25 HA PHE 3 HA PHE 3 0.260 2.927 0.042 26 HB2 PHE 3 HB2 PHE 3 3.120 2.898 -0.006 27 HB3 PHE 3 HB1 PHE 3 2.501 2.183 -1.499 28 HD1 PHE 3 HD1 PHE 3 1.989 5.144 0.710 29 HD2 PHE 3 HD2 PHE 3 1.956 3.576 -3.246 30 HE1 PHE 3 HE1 PHE 3 1.555 7.398 -0.176 31 HE2 PHE 3 HE2 PHE 3 1.522 5.827 -4.139 32 HZ PHE 3 HZ PHE 3 1.321 7.742 -2.603 33 H LEU 4 HN LEU 4 -1.183 1.132 0.199 34 HA LEU 4 HA LEU 4 -0.579 -1.522 -0.319 35 HB2 LEU 4 HB2 LEU 4 -3.107 -0.027 -1.010 36 HB3 LEU 4 HB1 LEU 4 -2.951 -1.773 -0.940 37 HG LEU 4 HG LEU 4 -2.112 -1.165 1.539 38 HD11 LEU 4 HD11 LEU 4 -2.379 1.064 1.790 39 HD12 LEU 4 HD12 LEU 4 -4.026 0.573 2.186 40 HD13 LEU 4 HD13 LEU 4 -3.646 1.166 0.569 41 HD21 LEU 4 HD21 LEU 4 -4.735 -1.332 2.040 42 HD22 LEU 4 HD22 LEU 4 -3.764 -2.716 1.536 43 HD23 LEU 4 HD23 LEU 4 -4.734 -1.842 0.351 44 H ARG 5 HN ARG 5 -1.763 -2.621 -2.358 45 HA ARG 5 HA ARG 5 -1.205 -1.224 -4.834 46 HB2 ARG 5 HB2 ARG 5 0.994 -2.146 -4.216 47 HB3 ARG 5 HB1 ARG 5 0.282 -3.761 -4.116 48 HG2 ARG 5 HG2 ARG 5 -0.436 -3.117 -6.614 49 HG3 ARG 5 HG1 ARG 5 1.038 -2.155 -6.476 50 HD2 ARG 5 HD2 ARG 5 2.374 -4.029 -6.126 51 HD3 ARG 5 HD1 ARG 5 1.005 -5.035 -5.653 52 HE ARG 5 HE ARG 5 0.583 -4.291 -8.289 53 HH11 ARG 5 HH11 ARG 5 2.938 -6.120 -6.475 54 HH12 ARG 5 HH12 ARG 5 3.335 -7.161 -7.800 55 HH21 ARG 5 HH21 ARG 5 1.103 -5.660 -10.033 56 HH22 ARG 5 HH22 ARG 5 2.294 -6.900 -9.821 57 H HIS 6 HN HIS 6 -3.093 -1.547 -5.821 58 HA HIS 6 HA HIS 6 -3.856 -4.134 -6.699 59 HB2 HIS 6 HB2 HIS 6 -4.673 -4.303 -4.377 60 HB3 HIS 6 HB1 HIS 6 -5.653 -2.851 -4.625 61 HD1 HIS 6 HD1 HIS 6 -7.792 -4.254 -4.102 62 HD2 HIS 6 HD2 HIS 6 -5.696 -5.484 -7.472 63 HE1 HIS 6 HE1 HIS 6 -9.354 -5.785 -5.343 64 HE2 HIS 6 HE2 HIS 6 -8.031 -6.587 -7.332 Start of MODEL 4 1 H1 HIS 1 HT1 HIS 1 2.213 5.463 5.748 2 H2 HIS 1 HT2 HIS 1 3.867 5.916 5.820 3 H3 HIS 1 HT3 HIS 1 3.417 4.269 5.994 4 HA HIS 1 HA HIS 1 2.814 5.815 3.579 5 HB2 HIS 1 HB2 HIS 1 4.887 4.759 2.644 6 HB3 HIS 1 HB1 HIS 1 5.200 5.971 3.882 7 HD1 HIS 1 HD1 HIS 1 5.508 2.327 3.175 8 HD2 HIS 1 HD2 HIS 1 6.265 4.970 6.290 9 HE1 HIS 1 HE1 HIS 1 6.922 1.047 4.814 10 HE2 HIS 1 HE2 HIS 1 7.440 2.694 6.648 11 H ARG 2 HN ARG 2 1.226 3.892 5.013 12 HA ARG 2 HA ARG 2 1.555 1.292 3.920 13 HB2 ARG 2 HB2 ARG 2 -0.773 2.680 5.242 14 HB3 ARG 2 HB1 ARG 2 -0.867 1.019 4.673 15 HG2 ARG 2 HG2 ARG 2 0.678 0.261 6.244 16 HG3 ARG 2 HG1 ARG 2 1.290 1.894 6.562 17 HD2 ARG 2 HD2 ARG 2 -0.159 0.958 8.370 18 HD3 ARG 2 HD1 ARG 2 -0.714 2.496 7.710 19 HE ARG 2 HE ARG 2 -2.071 0.658 6.254 20 HH11 ARG 2 HH11 ARG 2 -1.677 1.188 9.681 21 HH12 ARG 2 HH12 ARG 2 -3.233 0.547 10.086 22 HH21 ARG 2 HH21 ARG 2 -4.120 -0.185 6.785 23 HH22 ARG 2 HH22 ARG 2 -4.620 -0.233 8.442 24 H PHE 3 HN PHE 3 1.928 2.140 1.676 25 HA PHE 3 HA PHE 3 -0.559 2.724 0.248 26 HB2 PHE 3 HB2 PHE 3 2.161 3.567 -0.046 27 HB3 PHE 3 HB1 PHE 3 1.617 2.797 -1.542 28 HD1 PHE 3 HD1 PHE 3 1.627 5.771 0.389 29 HD2 PHE 3 HD2 PHE 3 -0.625 3.612 -2.506 30 HE1 PHE 3 HE1 PHE 3 0.454 7.841 -0.237 31 HE2 PHE 3 HE2 PHE 3 -1.801 5.678 -3.138 32 HZ PHE 3 HZ PHE 3 -1.262 7.797 -2.004 33 H LEU 4 HN LEU 4 -1.324 0.527 0.450 34 HA LEU 4 HA LEU 4 0.003 -1.743 -0.436 35 HB2 LEU 4 HB2 LEU 4 -2.950 -1.143 -0.583 36 HB3 LEU 4 HB1 LEU 4 -2.232 -2.736 -0.724 37 HG LEU 4 HG LEU 4 -1.218 -2.019 1.657 38 HD11 LEU 4 HD11 LEU 4 -3.559 -0.282 1.177 39 HD12 LEU 4 HD12 LEU 4 -2.133 -0.021 2.182 40 HD13 LEU 4 HD13 LEU 4 -3.443 -1.052 2.760 41 HD21 LEU 4 HD21 LEU 4 -3.787 -3.353 0.910 42 HD22 LEU 4 HD22 LEU 4 -3.350 -3.150 2.606 43 HD23 LEU 4 HD23 LEU 4 -2.295 -4.063 1.526 44 H ARG 5 HN ARG 5 -0.826 -3.071 -2.394 45 HA ARG 5 HA ARG 5 -0.776 -1.319 -4.763 46 HB2 ARG 5 HB2 ARG 5 1.214 -2.936 -4.182 47 HB3 ARG 5 HB1 ARG 5 0.146 -4.166 -4.866 48 HG2 ARG 5 HG2 ARG 5 -0.021 -2.419 -6.837 49 HG3 ARG 5 HG1 ARG 5 1.536 -1.899 -6.190 50 HD2 ARG 5 HD2 ARG 5 2.148 -4.403 -6.261 51 HD3 ARG 5 HD1 ARG 5 0.761 -4.557 -7.340 52 HE ARG 5 HE ARG 5 3.312 -3.383 -7.949 53 HH11 ARG 5 HH11 ARG 5 -0.075 -3.455 -8.788 54 HH12 ARG 5 HH12 ARG 5 0.186 -2.902 -10.408 55 HH21 ARG 5 HH21 ARG 5 3.657 -2.655 -10.079 56 HH22 ARG 5 HH22 ARG 5 2.305 -2.448 -11.142 57 H HIS 6 HN HIS 6 -2.905 -1.192 -5.281 58 HA HIS 6 HA HIS 6 -4.252 -3.733 -5.911 59 HB2 HIS 6 HB2 HIS 6 -6.395 -2.712 -5.239 60 HB3 HIS 6 HB1 HIS 6 -5.254 -2.796 -3.889 61 HD1 HIS 6 HD1 HIS 6 -3.965 -0.449 -3.392 62 HD2 HIS 6 HD2 HIS 6 -7.435 -0.242 -5.668 63 HE1 HIS 6 HE1 HIS 6 -4.686 1.958 -3.300 64 HE2 HIS 6 HE2 HIS 6 -6.739 2.076 -4.757 Start of MODEL 5 1 H1 HIS 1 HT1 HIS 1 2.280 5.642 5.541 2 H2 HIS 1 HT2 HIS 1 3.781 5.426 6.343 3 H3 HIS 1 HT3 HIS 1 2.582 4.201 6.418 4 HA HIS 1 HA HIS 1 3.740 5.103 3.882 5 HB2 HIS 1 HB2 HIS 1 5.230 3.068 4.143 6 HB3 HIS 1 HB1 HIS 1 5.631 4.438 5.173 7 HD1 HIS 1 HD1 HIS 1 4.867 4.213 7.729 8 HD2 HIS 1 HD2 HIS 1 4.717 0.729 5.469 9 HE1 HIS 1 HE1 HIS 1 4.721 2.336 9.396 10 HE2 HIS 1 HE2 HIS 1 4.541 0.244 8.003 11 H ARG 2 HN ARG 2 1.035 4.292 4.763 12 HA ARG 2 HA ARG 2 0.582 1.588 4.024 13 HB2 ARG 2 HB2 ARG 2 -0.932 3.112 5.412 14 HB3 ARG 2 HB1 ARG 2 -1.463 3.798 3.883 15 HG2 ARG 2 HG2 ARG 2 -2.368 1.717 3.168 16 HG3 ARG 2 HG1 ARG 2 -1.629 0.864 4.534 17 HD2 ARG 2 HD2 ARG 2 -3.829 2.926 4.650 18 HD3 ARG 2 HD1 ARG 2 -3.978 1.199 4.972 19 HE ARG 2 HE ARG 2 -3.020 3.217 6.768 20 HH11 ARG 2 HH11 ARG 2 -2.863 -0.175 5.961 21 HH12 ARG 2 HH12 ARG 2 -2.414 -0.663 7.561 22 HH21 ARG 2 HH21 ARG 2 -2.429 2.577 8.873 23 HH22 ARG 2 HH22 ARG 2 -2.168 0.899 9.214 24 H PHE 3 HN PHE 3 1.958 1.708 2.048 25 HA PHE 3 HA PHE 3 0.680 2.965 -0.249 26 HB2 PHE 3 HB2 PHE 3 3.364 2.271 0.464 27 HB3 PHE 3 HB1 PHE 3 2.950 1.518 -1.081 28 HD1 PHE 3 HD1 PHE 3 4.013 4.487 0.545 29 HD2 PHE 3 HD2 PHE 3 1.917 3.049 -2.868 30 HE1 PHE 3 HE1 PHE 3 4.402 6.634 -0.593 31 HE2 PHE 3 HE2 PHE 3 2.302 5.193 -4.013 32 HZ PHE 3 HZ PHE 3 3.546 6.989 -2.875 33 H LEU 4 HN LEU 4 -1.149 1.655 -0.500 34 HA LEU 4 HA LEU 4 -1.235 -1.115 -0.527 35 HB2 LEU 4 HB2 LEU 4 -2.874 0.807 -2.177 36 HB3 LEU 4 HB1 LEU 4 -3.272 -0.877 -1.892 37 HG LEU 4 HG LEU 4 -3.077 -0.046 0.654 38 HD11 LEU 4 HD11 LEU 4 -4.485 2.207 0.444 39 HD12 LEU 4 HD12 LEU 4 -3.479 2.372 -0.996 40 HD13 LEU 4 HD13 LEU 4 -2.727 2.185 0.588 41 HD21 LEU 4 HD21 LEU 4 -5.352 -0.307 0.748 42 HD22 LEU 4 HD22 LEU 4 -5.008 -1.077 -0.801 43 HD23 LEU 4 HD23 LEU 4 -5.626 0.574 -0.755 44 H ARG 5 HN ARG 5 -2.015 -2.250 -2.730 45 HA ARG 5 HA ARG 5 -0.444 -1.515 -5.029 46 HB2 ARG 5 HB2 ARG 5 0.962 -2.914 -3.223 47 HB3 ARG 5 HB1 ARG 5 0.185 -4.257 -4.071 48 HG2 ARG 5 HG2 ARG 5 1.321 -3.868 -6.013 49 HG3 ARG 5 HG1 ARG 5 1.515 -2.145 -5.687 50 HD2 ARG 5 HD2 ARG 5 3.036 -2.929 -3.746 51 HD3 ARG 5 HD1 ARG 5 3.085 -4.461 -4.618 52 HE ARG 5 HE ARG 5 3.724 -2.653 -6.522 53 HH11 ARG 5 HH11 ARG 5 4.959 -3.269 -3.316 54 HH12 ARG 5 HH12 ARG 5 6.561 -2.732 -3.694 55 HH21 ARG 5 HH21 ARG 5 5.831 -1.947 -7.021 56 HH22 ARG 5 HH22 ARG 5 7.057 -1.981 -5.797 57 H HIS 6 HN HIS 6 -3.198 -1.825 -4.620 58 HA HIS 6 HA HIS 6 -3.760 -3.858 -6.616 59 HB2 HIS 6 HB2 HIS 6 -3.994 -4.890 -4.278 60 HB3 HIS 6 HB1 HIS 6 -5.403 -3.837 -4.087 61 HD1 HIS 6 HD1 HIS 6 -7.489 -5.052 -4.560 62 HD2 HIS 6 HD2 HIS 6 -4.360 -6.414 -6.931 63 HE1 HIS 6 HE1 HIS 6 -8.472 -6.874 -5.988 64 HE2 HIS 6 HE2 HIS 6 -6.539 -7.743 -7.351 Start of MODEL 6 1 H1 HIS 1 HT1 HIS 1 3.887 5.302 6.194 2 H2 HIS 1 HT2 HIS 1 2.572 4.205 6.308 3 H3 HIS 1 HT3 HIS 1 2.425 5.629 5.362 4 HA HIS 1 HA HIS 1 3.836 4.869 3.749 5 HB2 HIS 1 HB2 HIS 1 4.602 2.744 5.764 6 HB3 HIS 1 HB1 HIS 1 5.157 2.766 4.094 7 HD1 HIS 1 HD1 HIS 1 5.888 4.120 7.417 8 HD2 HIS 1 HD2 HIS 1 6.871 5.023 3.482 9 HE1 HIS 1 HE1 HIS 1 7.866 5.667 7.556 10 HE2 HIS 1 HE2 HIS 1 8.415 6.237 5.164 11 H ARG 2 HN ARG 2 1.057 4.372 4.635 12 HA ARG 2 HA ARG 2 0.365 1.688 3.971 13 HB2 ARG 2 HB2 ARG 2 -0.942 3.609 5.280 14 HB3 ARG 2 HB1 ARG 2 -1.629 3.882 3.685 15 HG2 ARG 2 HG2 ARG 2 -2.176 1.400 3.661 16 HG3 ARG 2 HG1 ARG 2 -1.796 1.419 5.392 17 HD2 ARG 2 HD2 ARG 2 -3.477 3.224 5.680 18 HD3 ARG 2 HD1 ARG 2 -3.904 3.053 3.979 19 HE ARG 2 HE ARG 2 -4.078 0.580 5.399 20 HH11 ARG 2 HH11 ARG 2 -5.761 3.563 4.725 21 HH12 ARG 2 HH12 ARG 2 -7.330 2.886 5.001 22 HH21 ARG 2 HH21 ARG 2 -6.143 -0.312 5.762 23 HH22 ARG 2 HH22 ARG 2 -7.548 0.687 5.591 24 H PHE 3 HN PHE 3 1.821 1.874 1.966 25 HA PHE 3 HA PHE 3 0.366 2.993 -0.315 26 HB2 PHE 3 HB2 PHE 3 3.135 2.766 0.358 27 HB3 PHE 3 HB1 PHE 3 2.836 1.923 -1.167 28 HD1 PHE 3 HD1 PHE 3 3.423 5.056 0.378 29 HD2 PHE 3 HD2 PHE 3 1.518 3.225 -2.958 30 HE1 PHE 3 HE1 PHE 3 3.429 7.214 -0.805 31 HE2 PHE 3 HE2 PHE 3 1.522 5.379 -4.148 32 HZ PHE 3 HZ PHE 3 2.479 7.377 -3.071 33 H LEU 4 HN LEU 4 -1.234 1.289 -0.244 34 HA LEU 4 HA LEU 4 -0.715 -1.431 -0.435 35 HB2 LEU 4 HB2 LEU 4 -2.991 0.120 -1.667 36 HB3 LEU 4 HB1 LEU 4 -2.959 -1.618 -1.435 37 HG LEU 4 HG LEU 4 -2.515 -0.837 1.097 38 HD11 LEU 4 HD11 LEU 4 -3.715 1.472 -0.303 39 HD12 LEU 4 HD12 LEU 4 -2.675 1.417 1.120 40 HD13 LEU 4 HD13 LEU 4 -4.392 1.044 1.269 41 HD21 LEU 4 HD21 LEU 4 -4.828 -1.309 1.526 42 HD22 LEU 4 HD22 LEU 4 -4.276 -2.361 0.223 43 HD23 LEU 4 HD23 LEU 4 -5.260 -0.944 -0.144 44 H ARG 5 HN ARG 5 -1.650 -2.607 -2.585 45 HA ARG 5 HA ARG 5 -0.415 -1.460 -4.966 46 HB2 ARG 5 HB2 ARG 5 1.090 -3.140 -3.476 47 HB3 ARG 5 HB1 ARG 5 0.248 -4.310 -4.500 48 HG2 ARG 5 HG2 ARG 5 1.326 -3.646 -6.377 49 HG3 ARG 5 HG1 ARG 5 1.449 -1.966 -5.851 50 HD2 ARG 5 HD2 ARG 5 3.087 -2.961 -4.069 51 HD3 ARG 5 HD1 ARG 5 3.211 -4.292 -5.219 52 HE ARG 5 HE ARG 5 4.495 -2.955 -6.545 53 HH11 ARG 5 HH11 ARG 5 2.691 -0.922 -4.356 54 HH12 ARG 5 HH12 ARG 5 3.484 0.534 -4.856 55 HH21 ARG 5 HH21 ARG 5 5.539 -1.041 -7.204 56 HH22 ARG 5 HH22 ARG 5 5.100 0.467 -6.473 57 H HIS 6 HN HIS 6 -3.126 -1.805 -4.354 58 HA HIS 6 HA HIS 6 -3.868 -3.790 -6.389 59 HB2 HIS 6 HB2 HIS 6 -4.307 -4.480 -3.916 60 HB3 HIS 6 HB1 HIS 6 -5.636 -3.315 -4.006 61 HD1 HIS 6 HD1 HIS 6 -7.568 -4.927 -3.980 62 HD2 HIS 6 HD2 HIS 6 -4.760 -5.836 -6.905 63 HE1 HIS 6 HE1 HIS 6 -8.618 -6.731 -5.383 64 HE2 HIS 6 HE2 HIS 6 -6.933 -7.208 -7.194 Start of MODEL 7 1 H1 HIS 1 HT1 HIS 1 1.795 5.676 5.384 2 H2 HIS 1 HT2 HIS 1 3.449 6.057 5.638 3 H3 HIS 1 HT3 HIS 1 2.892 4.450 5.864 4 HA HIS 1 HA HIS 1 2.670 5.833 3.291 5 HB2 HIS 1 HB2 HIS 1 5.019 4.509 4.593 6 HB3 HIS 1 HB1 HIS 1 4.797 4.330 2.856 7 HD1 HIS 1 HD1 HIS 1 7.123 5.952 4.343 8 HD2 HIS 1 HD2 HIS 1 3.767 7.552 2.487 9 HE1 HIS 1 HE1 HIS 1 7.744 8.316 3.753 10 HE2 HIS 1 HE2 HIS 1 5.670 9.291 2.708 11 H ARG 2 HN ARG 2 0.934 3.982 4.789 12 HA ARG 2 HA ARG 2 1.265 1.339 3.840 13 HB2 ARG 2 HB2 ARG 2 -1.051 2.876 4.976 14 HB3 ARG 2 HB1 ARG 2 -1.282 1.251 4.346 15 HG2 ARG 2 HG2 ARG 2 -0.262 0.281 6.096 16 HG3 ARG 2 HG1 ARG 2 0.963 1.557 6.220 17 HD2 ARG 2 HD2 ARG 2 -0.455 2.944 7.469 18 HD3 ARG 2 HD1 ARG 2 -1.894 2.033 7.015 19 HE ARG 2 HE ARG 2 -0.073 1.448 9.162 20 HH11 ARG 2 HH11 ARG 2 -2.445 0.114 6.977 21 HH12 ARG 2 HH12 ARG 2 -2.829 -1.221 8.011 22 HH21 ARG 2 HH21 ARG 2 -0.577 -0.307 10.523 23 HH22 ARG 2 HH22 ARG 2 -1.770 -1.460 10.024 24 H PHE 3 HN PHE 3 1.807 1.815 1.595 25 HA PHE 3 HA PHE 3 -0.535 2.429 -0.068 26 HB2 PHE 3 HB2 PHE 3 2.204 3.250 -0.186 27 HB3 PHE 3 HB1 PHE 3 1.783 2.388 -1.671 28 HD1 PHE 3 HD1 PHE 3 1.650 5.479 0.062 29 HD2 PHE 3 HD2 PHE 3 -0.368 3.142 -2.867 30 HE1 PHE 3 HE1 PHE 3 0.546 7.506 -0.789 31 HE2 PHE 3 HE2 PHE 3 -1.476 5.166 -3.724 32 HZ PHE 3 HZ PHE 3 -1.019 7.351 -2.685 33 H LEU 4 HN LEU 4 -1.382 0.293 0.091 34 HA LEU 4 HA LEU 4 -0.029 -2.064 -0.457 35 HB2 LEU 4 HB2 LEU 4 -2.901 -1.386 -1.085 36 HB3 LEU 4 HB1 LEU 4 -2.232 -3.007 -1.025 37 HG LEU 4 HG LEU 4 -1.559 -2.175 1.438 38 HD11 LEU 4 HD11 LEU 4 -3.728 -0.398 0.511 39 HD12 LEU 4 HD12 LEU 4 -2.464 -0.124 1.709 40 HD13 LEU 4 HD13 LEU 4 -3.887 -1.076 2.131 41 HD21 LEU 4 HD21 LEU 4 -4.266 -3.252 0.655 42 HD22 LEU 4 HD22 LEU 4 -3.512 -3.383 2.244 43 HD23 LEU 4 HD23 LEU 4 -2.798 -4.209 0.859 44 H ARG 5 HN ARG 5 -0.949 -3.448 -2.491 45 HA ARG 5 HA ARG 5 0.058 -1.997 -4.832 46 HB2 ARG 5 HB2 ARG 5 1.179 -4.120 -4.156 47 HB3 ARG 5 HB1 ARG 5 -0.336 -4.976 -4.472 48 HG2 ARG 5 HG2 ARG 5 0.095 -3.596 -6.810 49 HG3 ARG 5 HG1 ARG 5 1.723 -4.062 -6.316 50 HD2 ARG 5 HD2 ARG 5 0.970 -5.852 -7.624 51 HD3 ARG 5 HD1 ARG 5 0.760 -6.398 -5.960 52 HE ARG 5 HE ARG 5 -1.583 -5.159 -7.073 53 HH11 ARG 5 HH11 ARG 5 0.194 -8.146 -6.753 54 HH12 ARG 5 HH12 ARG 5 -1.196 -9.146 -7.009 55 HH21 ARG 5 HH21 ARG 5 -3.412 -6.473 -7.409 56 HH22 ARG 5 HH22 ARG 5 -3.244 -8.196 -7.382 57 H HIS 6 HN HIS 6 -2.562 -1.430 -4.020 58 HA HIS 6 HA HIS 6 -4.014 -2.322 -6.389 59 HB2 HIS 6 HB2 HIS 6 -4.644 -3.845 -4.503 60 HB3 HIS 6 HB1 HIS 6 -5.256 -2.432 -3.631 61 HD1 HIS 6 HD1 HIS 6 -7.661 -1.974 -3.963 62 HD2 HIS 6 HD2 HIS 6 -6.062 -4.165 -7.110 63 HE1 HIS 6 HE1 HIS 6 -9.604 -2.504 -5.468 64 HE2 HIS 6 HE2 HIS 6 -8.626 -3.900 -7.324 Start of MODEL 8 1 H1 HIS 1 HT1 HIS 1 2.362 5.364 5.831 2 H2 HIS 1 HT2 HIS 1 4.020 5.413 6.269 3 H3 HIS 1 HT3 HIS 1 3.158 3.930 6.331 4 HA HIS 1 HA HIS 1 3.471 5.454 3.849 5 HB2 HIS 1 HB2 HIS 1 5.528 4.236 5.397 6 HB3 HIS 1 HB1 HIS 1 5.251 3.217 3.989 7 HD1 HIS 1 HD1 HIS 1 4.822 6.925 3.744 8 HD2 HIS 1 HD2 HIS 1 7.640 4.027 2.782 9 HE1 HIS 1 HE1 HIS 1 6.497 8.080 2.266 10 HE2 HIS 1 HE2 HIS 1 8.238 6.330 1.767 11 H ARG 2 HN ARG 2 1.283 3.875 5.059 12 HA ARG 2 HA ARG 2 1.231 1.275 3.950 13 HB2 ARG 2 HB2 ARG 2 -0.242 2.004 5.794 14 HB3 ARG 2 HB1 ARG 2 -1.090 3.071 4.682 15 HG2 ARG 2 HG2 ARG 2 -1.707 1.062 3.337 16 HG3 ARG 2 HG1 ARG 2 -1.008 0.062 4.623 17 HD2 ARG 2 HD2 ARG 2 -2.654 1.739 6.022 18 HD3 ARG 2 HD1 ARG 2 -3.555 1.508 4.524 19 HE ARG 2 HE ARG 2 -3.080 -0.440 6.581 20 HH11 ARG 2 HH11 ARG 2 -3.801 0.024 3.198 21 HH12 ARG 2 HH12 ARG 2 -4.536 -1.533 3.013 22 HH21 ARG 2 HH21 ARG 2 -4.046 -2.488 6.339 23 HH22 ARG 2 HH22 ARG 2 -4.675 -2.959 4.796 24 H PHE 3 HN PHE 3 2.059 1.746 1.801 25 HA PHE 3 HA PHE 3 0.239 3.109 -0.016 26 HB2 PHE 3 HB2 PHE 3 3.053 2.620 0.064 27 HB3 PHE 3 HB1 PHE 3 2.397 1.977 -1.446 28 HD1 PHE 3 HD1 PHE 3 2.281 5.032 0.687 29 HD2 PHE 3 HD2 PHE 3 2.142 3.397 -3.239 30 HE1 PHE 3 HE1 PHE 3 2.250 7.305 -0.255 31 HE2 PHE 3 HE2 PHE 3 2.111 5.667 -4.188 32 HZ PHE 3 HZ PHE 3 2.166 7.625 -2.695 33 H LEU 4 HN LEU 4 -1.506 1.675 -0.092 34 HA LEU 4 HA LEU 4 -1.407 -1.069 -0.455 35 HB2 LEU 4 HB2 LEU 4 -3.464 0.868 -1.515 36 HB3 LEU 4 HB1 LEU 4 -3.684 -0.867 -1.377 37 HG LEU 4 HG LEU 4 -3.052 -0.311 1.173 38 HD11 LEU 4 HD11 LEU 4 -3.929 2.229 -0.053 39 HD12 LEU 4 HD12 LEU 4 -2.875 1.935 1.330 40 HD13 LEU 4 HD13 LEU 4 -4.625 1.814 1.514 41 HD21 LEU 4 HD21 LEU 4 -5.517 -0.223 1.589 42 HD22 LEU 4 HD22 LEU 4 -4.996 -1.552 0.554 43 HD23 LEU 4 HD23 LEU 4 -5.749 -0.124 -0.156 44 H ARG 5 HN ARG 5 -1.409 -2.429 -2.228 45 HA ARG 5 HA ARG 5 -0.906 -1.200 -4.850 46 HB2 ARG 5 HB2 ARG 5 1.185 -2.066 -3.563 47 HB3 ARG 5 HB1 ARG 5 0.578 -3.669 -3.997 48 HG2 ARG 5 HG2 ARG 5 0.819 -3.241 -6.303 49 HG3 ARG 5 HG1 ARG 5 1.054 -1.512 -6.036 50 HD2 ARG 5 HD2 ARG 5 2.938 -3.580 -4.938 51 HD3 ARG 5 HD1 ARG 5 3.126 -2.901 -6.554 52 HE ARG 5 HE ARG 5 2.888 -0.865 -4.579 53 HH11 ARG 5 HH11 ARG 5 5.130 -3.152 -5.963 54 HH12 ARG 5 HH12 ARG 5 6.529 -2.213 -5.563 55 HH21 ARG 5 HH21 ARG 5 4.726 0.372 -4.052 56 HH22 ARG 5 HH22 ARG 5 6.300 -0.212 -4.478 57 H HIS 6 HN HIS 6 -2.981 -1.703 -5.547 58 HA HIS 6 HA HIS 6 -3.337 -4.262 -6.678 59 HB2 HIS 6 HB2 HIS 6 -3.878 -4.549 -4.130 60 HB3 HIS 6 HB1 HIS 6 -5.399 -3.754 -4.560 61 HD1 HIS 6 HD1 HIS 6 -6.052 -6.351 -3.635 62 HD2 HIS 6 HD2 HIS 6 -4.585 -5.888 -7.495 63 HE1 HIS 6 HE1 HIS 6 -6.761 -8.420 -4.876 64 HE2 HIS 6 HE2 HIS 6 -5.788 -8.156 -7.185 Start of MODEL 9 1 H1 HIS 1 HT1 HIS 1 1.997 5.238 6.145 2 H2 HIS 1 HT2 HIS 1 3.515 6.036 6.202 3 H3 HIS 1 HT3 HIS 1 3.445 4.322 6.163 4 HA HIS 1 HA HIS 1 2.352 6.001 4.022 5 HB2 HIS 1 HB2 HIS 1 4.535 5.463 2.857 6 HB3 HIS 1 HB1 HIS 1 4.651 6.629 4.172 7 HD1 HIS 1 HD1 HIS 1 5.964 3.411 3.016 8 HD2 HIS 1 HD2 HIS 1 5.798 5.520 6.592 9 HE1 HIS 1 HE1 HIS 1 7.658 2.319 4.520 10 HE2 HIS 1 HE2 HIS 1 7.603 3.669 6.646 11 H ARG 2 HN ARG 2 1.201 3.683 5.168 12 HA ARG 2 HA ARG 2 1.967 1.305 3.852 13 HB2 ARG 2 HB2 ARG 2 0.400 1.676 5.903 14 HB3 ARG 2 HB1 ARG 2 -0.862 1.849 4.691 15 HG2 ARG 2 HG2 ARG 2 -0.864 -0.347 4.175 16 HG3 ARG 2 HG1 ARG 2 0.882 -0.518 4.427 17 HD2 ARG 2 HD2 ARG 2 0.196 -1.663 6.255 18 HD3 ARG 2 HD1 ARG 2 0.118 -0.045 6.949 19 HE ARG 2 HE ARG 2 -2.349 -0.379 5.899 20 HH11 ARG 2 HH11 ARG 2 -0.397 -2.311 8.053 21 HH12 ARG 2 HH12 ARG 2 -1.759 -2.988 8.881 22 HH21 ARG 2 HH21 ARG 2 -4.141 -1.268 6.988 23 HH22 ARG 2 HH22 ARG 2 -3.884 -2.397 8.276 24 H PHE 3 HN PHE 3 2.308 2.106 1.679 25 HA PHE 3 HA PHE 3 -0.042 2.851 0.151 26 HB2 PHE 3 HB2 PHE 3 2.793 3.191 -0.113 27 HB3 PHE 3 HB1 PHE 3 2.136 2.477 -1.590 28 HD1 PHE 3 HD1 PHE 3 1.452 5.235 0.827 29 HD2 PHE 3 HD2 PHE 3 1.293 3.880 -3.204 30 HE1 PHE 3 HE1 PHE 3 0.673 7.458 0.114 31 HE2 PHE 3 HE2 PHE 3 0.515 6.100 -3.925 32 HZ PHE 3 HZ PHE 3 0.204 7.893 -2.265 33 H LEU 4 HN LEU 4 -1.224 0.885 0.319 34 HA LEU 4 HA LEU 4 -0.316 -1.652 -0.329 35 HB2 LEU 4 HB2 LEU 4 -3.059 -0.489 -0.804 36 HB3 LEU 4 HB1 LEU 4 -2.671 -2.199 -0.802 37 HG LEU 4 HG LEU 4 -1.752 -1.548 1.636 38 HD11 LEU 4 HD11 LEU 4 -3.826 -0.091 2.462 39 HD12 LEU 4 HD12 LEU 4 -3.635 0.586 0.845 40 HD13 LEU 4 HD13 LEU 4 -2.286 0.620 1.980 41 HD21 LEU 4 HD21 LEU 4 -4.291 -2.069 2.300 42 HD22 LEU 4 HD22 LEU 4 -3.187 -3.301 1.689 43 HD23 LEU 4 HD23 LEU 4 -4.341 -2.532 0.599 44 H ARG 5 HN ARG 5 -1.549 -2.817 -2.336 45 HA ARG 5 HA ARG 5 -1.108 -1.266 -4.773 46 HB2 ARG 5 HB2 ARG 5 1.009 -2.519 -4.124 47 HB3 ARG 5 HB1 ARG 5 0.110 -4.007 -4.440 48 HG2 ARG 5 HG2 ARG 5 -0.358 -2.935 -6.752 49 HG3 ARG 5 HG1 ARG 5 1.014 -1.898 -6.355 50 HD2 ARG 5 HD2 ARG 5 1.259 -4.859 -6.051 51 HD3 ARG 5 HD1 ARG 5 1.383 -4.135 -7.654 52 HE ARG 5 HE ARG 5 3.369 -4.123 -5.640 53 HH11 ARG 5 HH11 ARG 5 1.993 -2.111 -8.137 54 HH12 ARG 5 HH12 ARG 5 3.445 -1.199 -8.377 55 HH21 ARG 5 HH21 ARG 5 5.280 -2.925 -5.954 56 HH22 ARG 5 HH22 ARG 5 5.312 -1.661 -7.138 57 H HIS 6 HN HIS 6 -3.096 -1.370 -5.621 58 HA HIS 6 HA HIS 6 -4.191 -4.023 -6.197 59 HB2 HIS 6 HB2 HIS 6 -6.449 -3.324 -5.545 60 HB3 HIS 6 HB1 HIS 6 -5.340 -3.244 -4.168 61 HD1 HIS 6 HD1 HIS 6 -4.202 -0.606 -4.082 62 HD2 HIS 6 HD2 HIS 6 -8.046 -1.161 -5.560 63 HE1 HIS 6 HE1 HIS 6 -5.323 1.637 -3.898 64 HE2 HIS 6 HE2 HIS 6 -7.675 1.256 -4.717 Start of MODEL 10 1 H1 HIS 1 HT1 HIS 1 3.569 3.709 6.262 2 H2 HIS 1 HT2 HIS 1 2.741 5.172 5.917 3 H3 HIS 1 HT3 HIS 1 4.435 5.186 6.189 4 HA HIS 1 HA HIS 1 3.645 5.356 3.840 5 HB2 HIS 1 HB2 HIS 1 5.838 4.060 5.108 6 HB3 HIS 1 HB1 HIS 1 5.409 3.104 3.694 7 HD1 HIS 1 HD1 HIS 1 7.322 5.996 4.683 8 HD2 HIS 1 HD2 HIS 1 5.324 4.784 1.247 9 HE1 HIS 1 HE1 HIS 1 8.252 7.417 2.829 10 HE2 HIS 1 HE2 HIS 1 7.089 6.607 0.745 11 H ARG 2 HN ARG 2 1.557 3.762 5.156 12 HA ARG 2 HA ARG 2 1.371 1.210 3.939 13 HB2 ARG 2 HB2 ARG 2 -0.502 3.018 5.395 14 HB3 ARG 2 HB1 ARG 2 -1.186 1.695 4.461 15 HG2 ARG 2 HG2 ARG 2 -0.518 0.142 5.930 16 HG3 ARG 2 HG1 ARG 2 1.049 0.926 6.197 17 HD2 ARG 2 HD2 ARG 2 -0.513 0.843 8.185 18 HD3 ARG 2 HD1 ARG 2 0.133 2.430 7.770 19 HE ARG 2 HE ARG 2 -1.995 3.134 7.334 20 HH11 ARG 2 HH11 ARG 2 -1.961 -0.356 7.342 21 HH12 ARG 2 HH12 ARG 2 -3.681 -0.497 7.207 22 HH21 ARG 2 HH21 ARG 2 -4.257 2.950 7.156 23 HH22 ARG 2 HH22 ARG 2 -4.985 1.379 7.100 24 H PHE 3 HN PHE 3 2.025 1.904 1.751 25 HA PHE 3 HA PHE 3 -0.028 3.280 0.212 26 HB2 PHE 3 HB2 PHE 3 2.804 2.971 0.006 27 HB3 PHE 3 HB1 PHE 3 2.049 2.399 -1.486 28 HD1 PHE 3 HD1 PHE 3 1.960 5.275 0.884 29 HD2 PHE 3 HD2 PHE 3 1.540 3.927 -3.131 30 HE1 PHE 3 HE1 PHE 3 1.710 7.605 0.133 31 HE2 PHE 3 HE2 PHE 3 1.290 6.254 -3.890 32 HZ PHE 3 HZ PHE 3 1.375 8.097 -2.257 33 H LEU 4 HN LEU 4 -1.668 1.691 0.263 34 HA LEU 4 HA LEU 4 -1.404 -0.990 -0.389 35 HB2 LEU 4 HB2 LEU 4 -3.737 0.835 -0.959 36 HB3 LEU 4 HB1 LEU 4 -3.796 -0.918 -0.970 37 HG LEU 4 HG LEU 4 -2.855 -0.536 1.516 38 HD11 LEU 4 HD11 LEU 4 -2.837 1.695 1.872 39 HD12 LEU 4 HD12 LEU 4 -4.526 1.393 2.280 40 HD13 LEU 4 HD13 LEU 4 -4.101 2.010 0.683 41 HD21 LEU 4 HD21 LEU 4 -5.055 -1.602 0.473 42 HD22 LEU 4 HD22 LEU 4 -5.782 -0.176 1.213 43 HD23 LEU 4 HD23 LEU 4 -4.876 -1.319 2.205 44 H ARG 5 HN ARG 5 -1.548 -2.174 -2.279 45 HA ARG 5 HA ARG 5 -1.786 -0.782 -4.821 46 HB2 ARG 5 HB2 ARG 5 0.665 -0.784 -4.081 47 HB3 ARG 5 HB1 ARG 5 0.621 -2.533 -4.336 48 HG2 ARG 5 HG2 ARG 5 -0.255 -1.914 -6.693 49 HG3 ARG 5 HG1 ARG 5 0.414 -0.321 -6.336 50 HD2 ARG 5 HD2 ARG 5 2.588 -1.416 -5.829 51 HD3 ARG 5 HD1 ARG 5 1.893 -2.948 -6.355 52 HE ARG 5 HE ARG 5 2.128 -2.273 -8.532 53 HH11 ARG 5 HH11 ARG 5 2.527 0.489 -6.436 54 HH12 ARG 5 HH12 ARG 5 3.059 1.535 -7.709 55 HH21 ARG 5 HH21 ARG 5 2.828 -0.898 -10.207 56 HH22 ARG 5 HH22 ARG 5 3.230 0.749 -9.850 57 H HIS 6 HN HIS 6 -3.232 -1.925 -5.910 58 HA HIS 6 HA HIS 6 -2.912 -4.807 -6.144 59 HB2 HIS 6 HB2 HIS 6 -5.256 -5.274 -5.591 60 HB3 HIS 6 HB1 HIS 6 -4.412 -4.551 -4.215 61 HD1 HIS 6 HD1 HIS 6 -4.732 -1.703 -4.349 62 HD2 HIS 6 HD2 HIS 6 -7.703 -4.191 -5.848 63 HE1 HIS 6 HE1 HIS 6 -6.820 -0.303 -4.397 64 HE2 HIS 6 HE2 HIS 6 -8.585 -1.803 -5.388 Start of MODEL 11 1 H1 HIS 1 HT1 HIS 1 3.338 3.929 6.358 2 H2 HIS 1 HT2 HIS 1 2.673 5.416 5.818 3 H3 HIS 1 HT3 HIS 1 4.337 5.315 6.225 4 HA HIS 1 HA HIS 1 3.747 5.326 3.815 5 HB2 HIS 1 HB2 HIS 1 5.801 4.259 5.263 6 HB3 HIS 1 HB1 HIS 1 5.276 2.857 4.337 7 HD1 HIS 1 HD1 HIS 1 7.900 4.898 4.074 8 HD2 HIS 1 HD2 HIS 1 4.716 4.322 1.467 9 HE1 HIS 1 HE1 HIS 1 8.735 5.636 1.819 10 HE2 HIS 1 HE2 HIS 1 6.820 5.197 0.243 11 H ARG 2 HN ARG 2 1.450 3.988 5.158 12 HA ARG 2 HA ARG 2 1.122 1.388 4.085 13 HB2 ARG 2 HB2 ARG 2 -1.025 3.361 4.882 14 HB3 ARG 2 HB1 ARG 2 -1.219 1.623 4.705 15 HG2 ARG 2 HG2 ARG 2 -0.215 1.162 6.689 16 HG3 ARG 2 HG1 ARG 2 0.846 2.580 6.604 17 HD2 ARG 2 HD2 ARG 2 -0.623 3.131 8.314 18 HD3 ARG 2 HD1 ARG 2 -1.331 3.935 6.914 19 HE ARG 2 HE ARG 2 -3.146 2.549 7.075 20 HH11 ARG 2 HH11 ARG 2 -0.555 1.250 9.018 21 HH12 ARG 2 HH12 ARG 2 -1.544 0.029 9.745 22 HH21 ARG 2 HH21 ARG 2 -4.449 0.944 8.031 23 HH22 ARG 2 HH22 ARG 2 -3.755 -0.145 9.185 24 H PHE 3 HN PHE 3 1.829 1.695 1.892 25 HA PHE 3 HA PHE 3 -0.086 3.108 0.175 26 HB2 PHE 3 HB2 PHE 3 2.769 2.857 0.155 27 HB3 PHE 3 HB1 PHE 3 2.106 2.251 -1.368 28 HD1 PHE 3 HD1 PHE 3 3.061 5.126 0.484 29 HD2 PHE 3 HD2 PHE 3 0.446 3.780 -2.592 30 HE1 PHE 3 HE1 PHE 3 2.817 7.440 -0.316 31 HE2 PHE 3 HE2 PHE 3 0.198 6.092 -3.398 32 HZ PHE 3 HZ PHE 3 1.385 7.925 -2.260 33 H LEU 4 HN LEU 4 -1.670 1.783 -0.456 34 HA LEU 4 HA LEU 4 -1.610 -0.982 -0.566 35 HB2 LEU 4 HB2 LEU 4 -3.276 0.903 -2.233 36 HB3 LEU 4 HB1 LEU 4 -3.598 -0.807 -2.014 37 HG LEU 4 HG LEU 4 -3.554 -0.047 0.561 38 HD11 LEU 4 HD11 LEU 4 -5.066 2.138 0.357 39 HD12 LEU 4 HD12 LEU 4 -4.013 2.398 -1.034 40 HD13 LEU 4 HD13 LEU 4 -3.317 2.201 0.574 41 HD21 LEU 4 HD21 LEU 4 -5.437 -1.186 0.030 42 HD22 LEU 4 HD22 LEU 4 -5.675 -0.308 -1.481 43 HD23 LEU 4 HD23 LEU 4 -6.138 0.432 0.051 44 H ARG 5 HN ARG 5 -2.148 -2.172 -2.757 45 HA ARG 5 HA ARG 5 -0.648 -1.277 -5.037 46 HB2 ARG 5 HB2 ARG 5 1.054 -2.245 -3.374 47 HB3 ARG 5 HB1 ARG 5 0.327 -3.815 -3.736 48 HG2 ARG 5 HG2 ARG 5 0.863 -3.469 -6.122 49 HG3 ARG 5 HG1 ARG 5 1.671 -1.959 -5.694 50 HD2 ARG 5 HD2 ARG 5 3.290 -3.127 -4.371 51 HD3 ARG 5 HD1 ARG 5 2.413 -4.646 -4.551 52 HE ARG 5 HE ARG 5 3.107 -3.671 -7.094 53 HH11 ARG 5 HH11 ARG 5 4.589 -5.048 -4.250 54 HH12 ARG 5 HH12 ARG 5 5.910 -5.748 -5.125 55 HH21 ARG 5 HH21 ARG 5 4.843 -4.591 -8.246 56 HH22 ARG 5 HH22 ARG 5 6.054 -5.489 -7.393 57 H HIS 6 HN HIS 6 -3.335 -1.969 -4.645 58 HA HIS 6 HA HIS 6 -3.616 -4.600 -5.906 59 HB2 HIS 6 HB2 HIS 6 -4.986 -3.725 -3.835 60 HB3 HIS 6 HB1 HIS 6 -5.957 -2.923 -5.079 61 HD1 HIS 6 HD1 HIS 6 -5.922 -5.201 -7.194 62 HD2 HIS 6 HD2 HIS 6 -6.707 -5.734 -3.149 63 HE1 HIS 6 HE1 HIS 6 -7.254 -7.329 -7.043 64 HE2 HIS 6 HE2 HIS 6 -7.642 -7.677 -4.578 Start of MODEL 12 1 H1 HIS 1 HT1 HIS 1 3.399 5.595 6.003 2 H2 HIS 1 HT2 HIS 1 4.911 4.800 5.843 3 H3 HIS 1 HT3 HIS 1 3.496 3.894 6.193 4 HA HIS 1 HA HIS 1 3.810 5.493 3.753 5 HB2 HIS 1 HB2 HIS 1 4.729 2.716 4.433 6 HB3 HIS 1 HB1 HIS 1 4.235 3.100 2.788 7 HD1 HIS 1 HD1 HIS 1 7.075 2.294 3.089 8 HD2 HIS 1 HD2 HIS 1 5.844 6.232 3.579 9 HE1 HIS 1 HE1 HIS 1 9.128 3.693 2.700 10 HE2 HIS 1 HE2 HIS 1 8.339 6.076 2.916 11 H ARG 2 HN ARG 2 2.630 2.247 4.589 12 HA ARG 2 HA ARG 2 0.629 1.222 4.240 13 HB2 ARG 2 HB2 ARG 2 -0.636 3.931 4.621 14 HB3 ARG 2 HB1 ARG 2 -1.324 2.355 4.985 15 HG2 ARG 2 HG2 ARG 2 -0.518 2.407 7.045 16 HG3 ARG 2 HG1 ARG 2 1.121 2.725 6.448 17 HD2 ARG 2 HD2 ARG 2 0.945 4.962 6.772 18 HD3 ARG 2 HD1 ARG 2 -0.772 4.995 6.377 19 HE ARG 2 HE ARG 2 -0.191 3.705 8.877 20 HH11 ARG 2 HH11 ARG 2 -0.803 6.765 7.315 21 HH12 ARG 2 HH12 ARG 2 -1.360 7.535 8.762 22 HH21 ARG 2 HH21 ARG 2 -0.923 4.716 10.782 23 HH22 ARG 2 HH22 ARG 2 -1.427 6.372 10.731 24 H PHE 3 HN PHE 3 1.985 2.061 1.933 25 HA PHE 3 HA PHE 3 -0.059 3.125 0.148 26 HB2 PHE 3 HB2 PHE 3 2.799 3.170 0.219 27 HB3 PHE 3 HB1 PHE 3 2.264 2.465 -1.311 28 HD1 PHE 3 HD1 PHE 3 2.856 5.462 0.485 29 HD2 PHE 3 HD2 PHE 3 0.477 3.782 -2.618 30 HE1 PHE 3 HE1 PHE 3 2.400 7.720 -0.382 31 HE2 PHE 3 HE2 PHE 3 0.017 6.036 -3.491 32 HZ PHE 3 HZ PHE 3 0.979 8.009 -2.373 33 H LEU 4 HN LEU 4 -1.457 1.285 0.227 34 HA LEU 4 HA LEU 4 -0.757 -1.338 -0.340 35 HB2 LEU 4 HB2 LEU 4 -3.315 0.096 -1.052 36 HB3 LEU 4 HB1 LEU 4 -3.105 -1.645 -1.019 37 HG LEU 4 HG LEU 4 -2.342 -1.073 1.492 38 HD11 LEU 4 HD11 LEU 4 -2.680 1.141 1.789 39 HD12 LEU 4 HD12 LEU 4 -4.320 0.592 2.136 40 HD13 LEU 4 HD13 LEU 4 -3.924 1.235 0.542 41 HD21 LEU 4 HD21 LEU 4 -5.198 -1.381 0.569 42 HD22 LEU 4 HD22 LEU 4 -4.587 -1.723 2.187 43 HD23 LEU 4 HD23 LEU 4 -4.047 -2.694 0.817 44 H ARG 5 HN ARG 5 -1.680 -2.492 -2.399 45 HA ARG 5 HA ARG 5 -1.299 -1.015 -4.855 46 HB2 ARG 5 HB2 ARG 5 1.007 -1.761 -3.971 47 HB3 ARG 5 HB1 ARG 5 0.490 -3.394 -4.405 48 HG2 ARG 5 HG2 ARG 5 0.117 -2.593 -6.726 49 HG3 ARG 5 HG1 ARG 5 0.798 -1.035 -6.253 50 HD2 ARG 5 HD2 ARG 5 2.925 -1.909 -5.959 51 HD3 ARG 5 HD1 ARG 5 2.328 -3.556 -5.760 52 HE ARG 5 HE ARG 5 1.802 -2.530 -8.370 53 HH11 ARG 5 HH11 ARG 5 4.276 -3.956 -6.364 54 HH12 ARG 5 HH12 ARG 5 5.157 -4.615 -7.701 55 HH21 ARG 5 HH21 ARG 5 2.958 -3.396 -10.131 56 HH22 ARG 5 HH22 ARG 5 4.409 -4.297 -9.840 57 H HIS 6 HN HIS 6 -3.297 -1.620 -5.556 58 HA HIS 6 HA HIS 6 -3.653 -4.484 -6.117 59 HB2 HIS 6 HB2 HIS 6 -6.096 -4.198 -5.671 60 HB3 HIS 6 HB1 HIS 6 -5.082 -4.011 -4.232 61 HD1 HIS 6 HD1 HIS 6 -4.420 -1.272 -3.881 62 HD2 HIS 6 HD2 HIS 6 -7.972 -2.273 -5.791 63 HE1 HIS 6 HE1 HIS 6 -5.879 0.768 -3.699 64 HE2 HIS 6 HE2 HIS 6 -7.990 0.168 -4.937 Start of MODEL 13 1 H1 HIS 1 HT1 HIS 1 2.899 3.842 6.475 2 H2 HIS 1 HT2 HIS 1 2.289 5.344 5.910 3 H3 HIS 1 HT3 HIS 1 3.895 5.236 6.506 4 HA HIS 1 HA HIS 1 3.591 5.325 4.044 5 HB2 HIS 1 HB2 HIS 1 5.497 4.290 5.652 6 HB3 HIS 1 HB1 HIS 1 5.061 2.845 4.746 7 HD1 HIS 1 HD1 HIS 1 4.545 4.352 2.009 8 HD2 HIS 1 HD2 HIS 1 7.920 4.719 4.405 9 HE1 HIS 1 HE1 HIS 1 6.378 5.130 0.473 10 HE2 HIS 1 HE2 HIS 1 8.431 5.262 1.929 11 H ARG 2 HN ARG 2 1.163 3.934 5.061 12 HA ARG 2 HA ARG 2 0.951 1.359 3.953 13 HB2 ARG 2 HB2 ARG 2 -0.921 3.422 4.944 14 HB3 ARG 2 HB1 ARG 2 -1.600 2.262 3.810 15 HG2 ARG 2 HG2 ARG 2 -1.180 0.450 5.224 16 HG3 ARG 2 HG1 ARG 2 -0.038 1.378 6.213 17 HD2 ARG 2 HD2 ARG 2 -2.075 1.145 7.447 18 HD3 ARG 2 HD1 ARG 2 -1.943 2.822 6.921 19 HE ARG 2 HE ARG 2 -3.454 1.202 5.107 20 HH11 ARG 2 HH11 ARG 2 -3.619 3.047 8.065 21 HH12 ARG 2 HH12 ARG 2 -5.319 3.347 7.930 22 HH21 ARG 2 HH21 ARG 2 -5.690 1.595 4.928 23 HH22 ARG 2 HH22 ARG 2 -6.495 2.523 6.149 24 H PHE 3 HN PHE 3 1.945 1.456 1.903 25 HA PHE 3 HA PHE 3 0.626 3.059 -0.148 26 HB2 PHE 3 HB2 PHE 3 3.291 2.100 0.272 27 HB3 PHE 3 HB1 PHE 3 2.702 1.541 -1.299 28 HD1 PHE 3 HD1 PHE 3 2.867 4.629 0.787 29 HD2 PHE 3 HD2 PHE 3 2.922 2.933 -3.116 30 HE1 PHE 3 HE1 PHE 3 3.340 6.847 -0.166 31 HE2 PHE 3 HE2 PHE 3 3.396 5.149 -4.076 32 HZ PHE 3 HZ PHE 3 3.606 7.109 -2.601 33 H LEU 4 HN LEU 4 -1.281 2.006 -0.573 34 HA LEU 4 HA LEU 4 -1.714 -0.721 -0.731 35 HB2 LEU 4 HB2 LEU 4 -3.052 1.459 -2.332 36 HB3 LEU 4 HB1 LEU 4 -3.667 -0.171 -2.131 37 HG LEU 4 HG LEU 4 -3.442 0.519 0.453 38 HD11 LEU 4 HD11 LEU 4 -4.545 2.943 0.311 39 HD12 LEU 4 HD12 LEU 4 -3.480 3.037 -1.091 40 HD13 LEU 4 HD13 LEU 4 -2.810 2.688 0.502 41 HD21 LEU 4 HD21 LEU 4 -5.689 0.994 -1.482 42 HD22 LEU 4 HD22 LEU 4 -5.876 1.245 0.254 43 HD23 LEU 4 HD23 LEU 4 -5.462 -0.353 -0.366 44 H ARG 5 HN ARG 5 -1.829 -2.199 -2.455 45 HA ARG 5 HA ARG 5 -0.586 -1.413 -4.982 46 HB2 ARG 5 HB2 ARG 5 1.110 -2.385 -3.282 47 HB3 ARG 5 HB1 ARG 5 0.318 -3.932 -3.608 48 HG2 ARG 5 HG2 ARG 5 1.109 -4.037 -5.756 49 HG3 ARG 5 HG1 ARG 5 1.264 -2.285 -5.903 50 HD2 ARG 5 HD2 ARG 5 3.159 -2.359 -4.316 51 HD3 ARG 5 HD1 ARG 5 3.031 -4.117 -4.286 52 HE ARG 5 HE ARG 5 4.080 -4.196 -6.319 53 HH11 ARG 5 HH11 ARG 5 3.012 -0.927 -5.726 54 HH12 ARG 5 HH12 ARG 5 3.843 -0.274 -7.098 55 HH21 ARG 5 HH21 ARG 5 5.174 -3.339 -8.122 56 HH22 ARG 5 HH22 ARG 5 5.070 -1.643 -8.459 57 H HIS 6 HN HIS 6 -3.257 -1.861 -4.621 58 HA HIS 6 HA HIS 6 -3.670 -4.516 -5.832 59 HB2 HIS 6 HB2 HIS 6 -5.976 -4.424 -4.946 60 HB3 HIS 6 HB1 HIS 6 -4.764 -4.357 -3.659 61 HD1 HIS 6 HD1 HIS 6 -7.015 -3.336 -2.419 62 HD2 HIS 6 HD2 HIS 6 -5.059 -0.917 -5.174 63 HE1 HIS 6 HE1 HIS 6 -7.784 -0.994 -1.922 64 HE2 HIS 6 HE2 HIS 6 -6.520 0.461 -3.545 Start of MODEL 14 1 H1 HIS 1 HT1 HIS 1 2.922 5.177 5.508 2 H2 HIS 1 HT2 HIS 1 4.620 5.137 5.760 3 H3 HIS 1 HT3 HIS 1 3.682 3.717 5.985 4 HA HIS 1 HA HIS 1 3.809 5.116 3.414 5 HB2 HIS 1 HB2 HIS 1 5.542 3.325 2.861 6 HB3 HIS 1 HB1 HIS 1 6.087 4.651 3.883 7 HD1 HIS 1 HD1 HIS 1 7.209 3.998 6.000 8 HD2 HIS 1 HD2 HIS 1 4.904 0.913 4.440 9 HE1 HIS 1 HE1 HIS 1 7.660 2.010 7.473 10 HE2 HIS 1 HE2 HIS 1 6.322 0.133 6.457 11 H ARG 2 HN ARG 2 1.684 3.722 4.939 12 HA ARG 2 HA ARG 2 1.378 1.110 3.821 13 HB2 ARG 2 HB2 ARG 2 -0.271 2.940 5.488 14 HB3 ARG 2 HB1 ARG 2 -1.118 1.685 4.595 15 HG2 ARG 2 HG2 ARG 2 -0.259 0.006 5.854 16 HG3 ARG 2 HG1 ARG 2 1.262 0.864 6.156 17 HD2 ARG 2 HD2 ARG 2 0.333 2.145 7.869 18 HD3 ARG 2 HD1 ARG 2 -1.319 1.828 7.341 19 HE ARG 2 HE ARG 2 0.290 0.200 9.075 20 HH11 ARG 2 HH11 ARG 2 -2.385 0.202 6.834 21 HH12 ARG 2 HH12 ARG 2 -3.113 -1.217 7.508 22 HH21 ARG 2 HH21 ARG 2 -0.666 -1.667 9.962 23 HH22 ARG 2 HH22 ARG 2 -2.138 -2.278 9.284 24 H PHE 3 HN PHE 3 1.854 1.897 1.582 25 HA PHE 3 HA PHE 3 -0.374 3.221 0.258 26 HB2 PHE 3 HB2 PHE 3 2.441 2.989 -0.211 27 HB3 PHE 3 HB1 PHE 3 1.557 2.453 -1.645 28 HD1 PHE 3 HD1 PHE 3 2.787 5.241 0.170 29 HD2 PHE 3 HD2 PHE 3 -0.279 4.028 -2.520 30 HE1 PHE 3 HE1 PHE 3 2.426 7.589 -0.471 31 HE2 PHE 3 HE2 PHE 3 -0.646 6.373 -3.166 32 HZ PHE 3 HZ PHE 3 0.708 8.157 -2.142 33 H LEU 4 HN LEU 4 -1.889 1.477 0.569 34 HA LEU 4 HA LEU 4 -1.548 -1.142 -0.293 35 HB2 LEU 4 HB2 LEU 4 -4.075 0.508 -0.321 36 HB3 LEU 4 HB1 LEU 4 -4.003 -1.241 -0.431 37 HG LEU 4 HG LEU 4 -2.659 -0.905 1.868 38 HD11 LEU 4 HD11 LEU 4 -4.208 1.570 1.428 39 HD12 LEU 4 HD12 LEU 4 -2.737 1.297 2.361 40 HD13 LEU 4 HD13 LEU 4 -4.304 0.843 3.032 41 HD21 LEU 4 HD21 LEU 4 -4.682 -2.301 1.395 42 HD22 LEU 4 HD22 LEU 4 -5.668 -0.878 1.735 43 HD23 LEU 4 HD23 LEU 4 -4.652 -1.569 3.000 44 H ARG 5 HN ARG 5 -0.761 -1.644 -2.247 45 HA ARG 5 HA ARG 5 -2.081 -0.457 -4.600 46 HB2 ARG 5 HB2 ARG 5 0.434 0.075 -4.088 47 HB3 ARG 5 HB1 ARG 5 0.708 -1.547 -4.734 48 HG2 ARG 5 HG2 ARG 5 -0.932 -0.421 -6.620 49 HG3 ARG 5 HG1 ARG 5 0.066 0.942 -6.111 50 HD2 ARG 5 HD2 ARG 5 2.051 -0.652 -6.405 51 HD3 ARG 5 HD1 ARG 5 0.927 -1.679 -7.294 52 HE ARG 5 HE ARG 5 1.014 -0.206 -9.047 53 HH11 ARG 5 HH11 ARG 5 2.383 1.311 -6.218 54 HH12 ARG 5 HH12 ARG 5 2.973 2.688 -7.088 55 HH21 ARG 5 HH21 ARG 5 1.788 1.603 -10.193 56 HH22 ARG 5 HH22 ARG 5 2.634 2.854 -9.345 57 H HIS 6 HN HIS 6 -3.281 -1.886 -5.647 58 HA HIS 6 HA HIS 6 -2.304 -4.641 -5.909 59 HB2 HIS 6 HB2 HIS 6 -4.554 -5.525 -5.523 60 HB3 HIS 6 HB1 HIS 6 -3.989 -4.617 -4.114 61 HD1 HIS 6 HD1 HIS 6 -6.833 -4.828 -3.970 62 HD2 HIS 6 HD2 HIS 6 -5.111 -1.981 -6.459 63 HE1 HIS 6 HE1 HIS 6 -8.623 -3.106 -4.360 64 HE2 HIS 6 HE2 HIS 6 -7.533 -1.353 -5.805 Start of MODEL 15 1 H1 HIS 1 HT1 HIS 1 2.429 6.706 5.537 2 H2 HIS 1 HT2 HIS 1 2.334 5.136 6.223 3 H3 HIS 1 HT3 HIS 1 1.244 5.599 4.981 4 HA HIS 1 HA HIS 1 3.265 5.949 3.569 5 HB2 HIS 1 HB2 HIS 1 4.396 4.257 5.811 6 HB3 HIS 1 HB1 HIS 1 5.204 4.570 4.278 7 HD1 HIS 1 HD1 HIS 1 5.941 7.092 3.853 8 HD2 HIS 1 HD2 HIS 1 4.713 6.201 7.722 9 HE1 HIS 1 HE1 HIS 1 6.764 8.996 5.275 10 HE2 HIS 1 HE2 HIS 1 5.932 8.479 7.596 11 H ARG 2 HN ARG 2 1.578 3.482 5.337 12 HA ARG 2 HA ARG 2 2.098 1.227 3.801 13 HB2 ARG 2 HB2 ARG 2 0.616 1.632 5.964 14 HB3 ARG 2 HB1 ARG 2 -0.682 1.688 4.778 15 HG2 ARG 2 HG2 ARG 2 0.345 -0.544 3.932 16 HG3 ARG 2 HG1 ARG 2 1.097 -0.587 5.537 17 HD2 ARG 2 HD2 ARG 2 -1.783 0.048 5.480 18 HD3 ARG 2 HD1 ARG 2 -1.352 -1.587 4.979 19 HE ARG 2 HE ARG 2 -1.201 -0.488 7.630 20 HH11 ARG 2 HH11 ARG 2 0.039 -2.936 5.474 21 HH12 ARG 2 HH12 ARG 2 0.521 -3.997 6.754 22 HH21 ARG 2 HH21 ARG 2 -0.566 -1.882 9.316 23 HH22 ARG 2 HH22 ARG 2 0.178 -3.399 8.935 24 H PHE 3 HN PHE 3 2.241 1.711 1.617 25 HA PHE 3 HA PHE 3 -0.229 2.591 0.297 26 HB2 PHE 3 HB2 PHE 3 2.536 3.217 -0.099 27 HB3 PHE 3 HB1 PHE 3 1.873 2.510 -1.577 28 HD1 PHE 3 HD1 PHE 3 2.198 5.451 0.377 29 HD2 PHE 3 HD2 PHE 3 -0.331 3.514 -2.444 30 HE1 PHE 3 HE1 PHE 3 1.171 7.616 -0.183 31 HE2 PHE 3 HE2 PHE 3 -1.362 5.675 -3.011 32 HZ PHE 3 HZ PHE 3 -0.611 7.730 -1.880 33 H LEU 4 HN LEU 4 -1.241 0.536 0.379 34 HA LEU 4 HA LEU 4 -0.167 -1.878 -0.457 35 HB2 LEU 4 HB2 LEU 4 -3.010 -0.912 -0.751 36 HB3 LEU 4 HB1 LEU 4 -2.492 -2.583 -0.871 37 HG LEU 4 HG LEU 4 -1.518 -2.006 1.564 38 HD11 LEU 4 HD11 LEU 4 -3.598 0.011 0.985 39 HD12 LEU 4 HD12 LEU 4 -2.204 0.089 2.062 40 HD13 LEU 4 HD13 LEU 4 -3.659 -0.773 2.564 41 HD21 LEU 4 HD21 LEU 4 -2.961 -3.886 1.017 42 HD22 LEU 4 HD22 LEU 4 -4.357 -2.811 0.939 43 HD23 LEU 4 HD23 LEU 4 -3.530 -3.073 2.474 44 H ARG 5 HN ARG 5 -1.180 -3.076 -2.469 45 HA ARG 5 HA ARG 5 -0.819 -1.344 -4.825 46 HB2 ARG 5 HB2 ARG 5 1.138 -2.844 -4.363 47 HB3 ARG 5 HB1 ARG 5 0.065 -4.227 -4.605 48 HG2 ARG 5 HG2 ARG 5 -0.027 -3.935 -6.858 49 HG3 ARG 5 HG1 ARG 5 0.187 -2.187 -6.755 50 HD2 ARG 5 HD2 ARG 5 2.432 -2.330 -6.847 51 HD3 ARG 5 HD1 ARG 5 2.482 -3.772 -5.833 52 HE ARG 5 HE ARG 5 2.600 -3.693 -8.658 53 HH11 ARG 5 HH11 ARG 5 1.264 -5.557 -6.028 54 HH12 ARG 5 HH12 ARG 5 1.241 -7.038 -6.924 55 HH21 ARG 5 HH21 ARG 5 2.569 -5.640 -9.839 56 HH22 ARG 5 HH22 ARG 5 1.982 -7.086 -9.087 57 H HIS 6 HN HIS 6 -3.077 -1.122 -5.038 58 HA HIS 6 HA HIS 6 -4.519 -3.585 -5.759 59 HB2 HIS 6 HB2 HIS 6 -6.589 -2.203 -5.386 60 HB3 HIS 6 HB1 HIS 6 -5.610 -2.472 -3.936 61 HD1 HIS 6 HD1 HIS 6 -5.368 -0.437 -2.573 62 HD2 HIS 6 HD2 HIS 6 -5.768 0.467 -6.609 63 HE1 HIS 6 HE1 HIS 6 -5.326 2.074 -2.707 64 HE2 HIS 6 HE2 HIS 6 -5.656 2.599 -5.149 Start of MODEL 16 1 H1 HIS 1 HT1 HIS 1 2.711 5.198 5.582 2 H2 HIS 1 HT2 HIS 1 4.390 5.015 5.887 3 H3 HIS 1 HT3 HIS 1 3.332 3.675 6.066 4 HA HIS 1 HA HIS 1 3.668 5.084 3.517 5 HB2 HIS 1 HB2 HIS 1 5.263 3.192 2.982 6 HB3 HIS 1 HB1 HIS 1 5.876 4.393 4.113 7 HD1 HIS 1 HD1 HIS 1 4.213 0.973 4.243 8 HD2 HIS 1 HD2 HIS 1 6.909 3.313 6.370 9 HE1 HIS 1 HE1 HIS 1 5.045 -0.490 6.111 10 HE2 HIS 1 HE2 HIS 1 6.608 0.976 7.437 11 H ARG 2 HN ARG 2 1.298 4.052 4.761 12 HA ARG 2 HA ARG 2 0.735 1.414 3.893 13 HB2 ARG 2 HB2 ARG 2 -0.754 3.654 5.075 14 HB3 ARG 2 HB1 ARG 2 -1.721 2.628 4.025 15 HG2 ARG 2 HG2 ARG 2 -1.603 0.842 5.418 16 HG3 ARG 2 HG1 ARG 2 0.003 1.282 6.024 17 HD2 ARG 2 HD2 ARG 2 -1.002 3.106 7.320 18 HD3 ARG 2 HD1 ARG 2 -2.597 2.647 6.726 19 HE ARG 2 HE ARG 2 -1.091 1.371 8.812 20 HH11 ARG 2 HH11 ARG 2 -3.577 0.922 6.403 21 HH12 ARG 2 HH12 ARG 2 -4.319 -0.403 7.236 22 HH21 ARG 2 HH21 ARG 2 -2.066 -0.371 9.908 23 HH22 ARG 2 HH22 ARG 2 -3.462 -1.136 9.226 24 H PHE 3 HN PHE 3 1.675 1.648 1.712 25 HA PHE 3 HA PHE 3 -0.081 3.011 -0.194 26 HB2 PHE 3 HB2 PHE 3 2.746 2.561 -0.042 27 HB3 PHE 3 HB1 PHE 3 2.117 1.901 -1.557 28 HD1 PHE 3 HD1 PHE 3 3.188 4.821 0.155 29 HD2 PHE 3 HD2 PHE 3 0.635 3.457 -2.964 30 HE1 PHE 3 HE1 PHE 3 3.156 7.086 -0.804 31 HE2 PHE 3 HE2 PHE 3 0.599 5.720 -3.930 32 HZ PHE 3 HZ PHE 3 1.861 7.538 -2.850 33 H LEU 4 HN LEU 4 -1.766 1.430 -0.040 34 HA LEU 4 HA LEU 4 -1.507 -1.300 -0.427 35 HB2 LEU 4 HB2 LEU 4 -3.764 0.492 -1.321 36 HB3 LEU 4 HB1 LEU 4 -3.854 -1.254 -1.178 37 HG LEU 4 HG LEU 4 -3.076 -0.658 1.323 38 HD11 LEU 4 HD11 LEU 4 -4.211 1.817 0.179 39 HD12 LEU 4 HD12 LEU 4 -3.041 1.595 1.478 40 HD13 LEU 4 HD13 LEU 4 -4.760 1.355 1.790 41 HD21 LEU 4 HD21 LEU 4 -5.963 -0.374 0.554 42 HD22 LEU 4 HD22 LEU 4 -5.267 -1.133 1.987 43 HD23 LEU 4 HD23 LEU 4 -5.115 -1.914 0.413 44 H ARG 5 HN ARG 5 -0.370 -2.202 -2.027 45 HA ARG 5 HA ARG 5 -0.382 -1.053 -4.692 46 HB2 ARG 5 HB2 ARG 5 1.686 -1.982 -3.557 47 HB3 ARG 5 HB1 ARG 5 0.989 -3.590 -3.792 48 HG2 ARG 5 HG2 ARG 5 1.336 -3.559 -6.047 49 HG3 ARG 5 HG1 ARG 5 1.232 -1.800 -6.154 50 HD2 ARG 5 HD2 ARG 5 3.519 -3.336 -4.927 51 HD3 ARG 5 HD1 ARG 5 3.514 -2.654 -6.552 52 HE ARG 5 HE ARG 5 3.931 -1.249 -4.088 53 HH11 ARG 5 HH11 ARG 5 2.819 -0.936 -7.382 54 HH12 ARG 5 HH12 ARG 5 3.146 0.762 -7.462 55 HH21 ARG 5 HH21 ARG 5 4.362 0.984 -4.193 56 HH22 ARG 5 HH22 ARG 5 4.023 1.853 -5.652 57 H HIS 6 HN HIS 6 -2.748 -1.486 -4.873 58 HA HIS 6 HA HIS 6 -3.164 -3.847 -6.440 59 HB2 HIS 6 HB2 HIS 6 -3.460 -4.777 -4.175 60 HB3 HIS 6 HB1 HIS 6 -4.709 -3.567 -3.850 61 HD1 HIS 6 HD1 HIS 6 -6.967 -4.523 -4.057 62 HD2 HIS 6 HD2 HIS 6 -4.305 -6.314 -6.697 63 HE1 HIS 6 HE1 HIS 6 -8.310 -6.248 -5.300 64 HE2 HIS 6 HE2 HIS 6 -6.698 -7.260 -6.950 Start of MODEL 17 1 H1 HIS 1 HT1 HIS 1 1.255 5.566 4.857 2 H2 HIS 1 HT2 HIS 1 2.415 6.681 5.454 3 H3 HIS 1 HT3 HIS 1 2.263 5.130 6.172 4 HA HIS 1 HA HIS 1 3.362 5.870 3.562 5 HB2 HIS 1 HB2 HIS 1 4.377 4.098 5.795 6 HB3 HIS 1 HB1 HIS 1 5.284 4.649 4.390 7 HD1 HIS 1 HD1 HIS 1 5.625 7.361 4.303 8 HD2 HIS 1 HD2 HIS 1 4.642 5.688 7.978 9 HE1 HIS 1 HE1 HIS 1 6.249 9.091 6.018 10 HE2 HIS 1 HE2 HIS 1 5.721 8.024 8.239 11 H ARG 2 HN ARG 2 1.592 3.433 5.307 12 HA ARG 2 HA ARG 2 2.171 1.178 3.763 13 HB2 ARG 2 HB2 ARG 2 -0.465 1.858 5.078 14 HB3 ARG 2 HB1 ARG 2 0.081 0.255 4.607 15 HG2 ARG 2 HG2 ARG 2 1.364 0.009 6.431 16 HG3 ARG 2 HG1 ARG 2 1.892 1.701 6.412 17 HD2 ARG 2 HD2 ARG 2 0.587 1.876 8.236 18 HD3 ARG 2 HD1 ARG 2 -0.722 1.986 7.060 19 HE ARG 2 HE ARG 2 -1.448 -0.085 7.719 20 HH11 ARG 2 HH11 ARG 2 1.772 0.438 8.957 21 HH12 ARG 2 HH12 ARG 2 1.754 -0.978 9.954 22 HH21 ARG 2 HH21 ARG 2 -1.475 -1.947 9.030 23 HH22 ARG 2 HH22 ARG 2 -0.089 -2.333 9.995 24 H PHE 3 HN PHE 3 2.297 1.795 1.587 25 HA PHE 3 HA PHE 3 -0.170 2.693 0.303 26 HB2 PHE 3 HB2 PHE 3 2.628 3.101 -0.177 27 HB3 PHE 3 HB1 PHE 3 1.860 2.443 -1.626 28 HD1 PHE 3 HD1 PHE 3 2.469 5.355 0.316 29 HD2 PHE 3 HD2 PHE 3 -0.268 3.619 -2.442 30 HE1 PHE 3 HE1 PHE 3 1.598 7.593 -0.223 31 HE2 PHE 3 HE2 PHE 3 -1.143 5.854 -2.987 32 HZ PHE 3 HZ PHE 3 -0.209 7.844 -1.877 33 H LEU 4 HN LEU 4 -1.378 0.789 0.326 34 HA LEU 4 HA LEU 4 -0.521 -1.749 -0.390 35 HB2 LEU 4 HB2 LEU 4 -3.238 -0.515 -0.832 36 HB3 LEU 4 HB1 LEU 4 -2.886 -2.233 -0.877 37 HG LEU 4 HG LEU 4 -1.956 -1.669 1.578 38 HD11 LEU 4 HD11 LEU 4 -3.794 0.525 0.847 39 HD12 LEU 4 HD12 LEU 4 -2.443 0.499 1.981 40 HD13 LEU 4 HD13 LEU 4 -3.998 -0.193 2.446 41 HD21 LEU 4 HD21 LEU 4 -3.450 -3.427 1.370 42 HD22 LEU 4 HD22 LEU 4 -4.686 -2.422 0.613 43 HD23 LEU 4 HD23 LEU 4 -4.359 -2.268 2.339 44 H ARG 5 HN ARG 5 -1.102 -2.986 -2.359 45 HA ARG 5 HA ARG 5 -0.794 -1.332 -4.780 46 HB2 ARG 5 HB2 ARG 5 1.173 -2.838 -3.994 47 HB3 ARG 5 HB1 ARG 5 0.181 -4.169 -4.602 48 HG2 ARG 5 HG2 ARG 5 0.070 -2.674 -6.757 49 HG3 ARG 5 HG1 ARG 5 1.548 -1.981 -6.086 50 HD2 ARG 5 HD2 ARG 5 2.150 -3.762 -7.575 51 HD3 ARG 5 HD1 ARG 5 2.481 -4.278 -5.922 52 HE ARG 5 HE ARG 5 -0.078 -5.150 -6.557 53 HH11 ARG 5 HH11 ARG 5 3.193 -5.711 -7.634 54 HH12 ARG 5 HH12 ARG 5 2.882 -7.339 -8.136 55 HH21 ARG 5 HH21 ARG 5 -0.490 -7.291 -7.217 56 HH22 ARG 5 HH22 ARG 5 0.791 -8.236 -7.900 57 H HIS 6 HN HIS 6 -2.991 -1.254 -5.244 58 HA HIS 6 HA HIS 6 -4.076 -3.737 -6.340 59 HB2 HIS 6 HB2 HIS 6 -6.308 -3.235 -5.335 60 HB3 HIS 6 HB1 HIS 6 -5.070 -3.651 -4.141 61 HD1 HIS 6 HD1 HIS 6 -6.792 -2.368 -2.496 62 HD2 HIS 6 HD2 HIS 6 -4.753 -0.016 -5.249 63 HE1 HIS 6 HE1 HIS 6 -6.999 -0.009 -1.649 64 HE2 HIS 6 HE2 HIS 6 -5.832 1.405 -3.376 Start of MODEL 18 1 H1 HIS 1 HT1 HIS 1 4.359 5.042 6.207 2 H2 HIS 1 HT2 HIS 1 3.217 3.766 6.328 3 H3 HIS 1 HT3 HIS 1 2.728 5.305 5.750 4 HA HIS 1 HA HIS 1 3.836 5.071 3.779 5 HB2 HIS 1 HB2 HIS 1 5.396 3.122 3.428 6 HB3 HIS 1 HB1 HIS 1 5.953 4.306 4.606 7 HD1 HIS 1 HD1 HIS 1 5.838 3.585 7.138 8 HD2 HIS 1 HD2 HIS 1 5.008 0.569 4.403 9 HE1 HIS 1 HE1 HIS 1 5.990 1.438 8.439 10 HE2 HIS 1 HE2 HIS 1 5.396 -0.366 6.783 11 H ARG 2 HN ARG 2 1.350 4.101 4.951 12 HA ARG 2 HA ARG 2 0.777 1.484 4.018 13 HB2 ARG 2 HB2 ARG 2 -0.780 3.771 5.088 14 HB3 ARG 2 HB1 ARG 2 -1.668 2.603 4.120 15 HG2 ARG 2 HG2 ARG 2 -1.932 1.544 6.075 16 HG3 ARG 2 HG1 ARG 2 -0.292 0.949 5.761 17 HD2 ARG 2 HD2 ARG 2 -0.353 1.783 7.998 18 HD3 ARG 2 HD1 ARG 2 0.577 2.920 7.023 19 HE ARG 2 HE ARG 2 -2.204 3.604 7.253 20 HH11 ARG 2 HH11 ARG 2 0.939 3.877 8.743 21 HH12 ARG 2 HH12 ARG 2 0.538 5.316 9.618 22 HH21 ARG 2 HH21 ARG 2 -2.734 5.497 8.402 23 HH22 ARG 2 HH22 ARG 2 -1.548 6.236 9.425 24 H PHE 3 HN PHE 3 1.827 1.808 1.874 25 HA PHE 3 HA PHE 3 0.116 3.195 -0.055 26 HB2 PHE 3 HB2 PHE 3 2.941 2.804 0.185 27 HB3 PHE 3 HB1 PHE 3 2.385 2.147 -1.359 28 HD1 PHE 3 HD1 PHE 3 3.330 5.069 0.414 29 HD2 PHE 3 HD2 PHE 3 0.904 3.683 -2.797 30 HE1 PHE 3 HE1 PHE 3 3.274 7.345 -0.522 31 HE2 PHE 3 HE2 PHE 3 0.845 5.956 -3.738 32 HZ PHE 3 HZ PHE 3 2.030 7.790 -2.601 33 H LEU 4 HN LEU 4 -1.552 1.613 -0.046 34 HA LEU 4 HA LEU 4 -1.271 -1.107 -0.458 35 HB2 LEU 4 HB2 LEU 4 -3.463 0.707 -1.464 36 HB3 LEU 4 HB1 LEU 4 -3.567 -1.041 -1.365 37 HG LEU 4 HG LEU 4 -2.945 -0.498 1.193 38 HD11 LEU 4 HD11 LEU 4 -4.648 1.500 1.610 39 HD12 LEU 4 HD12 LEU 4 -4.032 1.997 0.034 40 HD13 LEU 4 HD13 LEU 4 -2.919 1.757 1.381 41 HD21 LEU 4 HD21 LEU 4 -5.381 -0.630 1.652 42 HD22 LEU 4 HD22 LEU 4 -4.808 -1.857 0.522 43 HD23 LEU 4 HD23 LEU 4 -5.678 -0.445 -0.077 44 H ARG 5 HN ARG 5 -1.398 -2.439 -2.306 45 HA ARG 5 HA ARG 5 -0.918 -1.138 -4.891 46 HB2 ARG 5 HB2 ARG 5 1.230 -1.918 -3.656 47 HB3 ARG 5 HB1 ARG 5 0.695 -3.545 -4.093 48 HG2 ARG 5 HG2 ARG 5 0.713 -1.595 -6.294 49 HG3 ARG 5 HG1 ARG 5 2.294 -1.995 -5.622 50 HD2 ARG 5 HD2 ARG 5 0.841 -4.413 -5.900 51 HD3 ARG 5 HD1 ARG 5 0.671 -3.512 -7.406 52 HE ARG 5 HE ARG 5 2.908 -3.826 -7.824 53 HH11 ARG 5 HH11 ARG 5 2.207 -4.751 -4.531 54 HH12 ARG 5 HH12 ARG 5 3.756 -5.480 -4.275 55 HH21 ARG 5 HH21 ARG 5 4.946 -4.784 -7.486 56 HH22 ARG 5 HH22 ARG 5 5.311 -5.499 -5.951 57 H HIS 6 HN HIS 6 -3.114 -1.752 -5.309 58 HA HIS 6 HA HIS 6 -3.301 -4.387 -6.467 59 HB2 HIS 6 HB2 HIS 6 -5.318 -5.057 -5.254 60 HB3 HIS 6 HB1 HIS 6 -3.965 -4.828 -4.137 61 HD1 HIS 6 HD1 HIS 6 -4.000 -2.108 -3.220 62 HD2 HIS 6 HD2 HIS 6 -7.561 -4.003 -4.214 63 HE1 HIS 6 HE1 HIS 6 -5.802 -0.818 -2.031 64 HE2 HIS 6 HE2 HIS 6 -7.938 -2.038 -2.575 Start of MODEL 19 1 H1 HIS 1 HT1 HIS 1 4.517 3.552 6.455 2 H2 HIS 1 HT2 HIS 1 2.907 2.957 6.438 3 H3 HIS 1 HT3 HIS 1 3.246 4.536 5.859 4 HA HIS 1 HA HIS 1 4.290 3.777 3.990 5 HB2 HIS 1 HB2 HIS 1 4.852 1.359 3.718 6 HB3 HIS 1 HB1 HIS 1 5.715 2.131 5.044 7 HD1 HIS 1 HD1 HIS 1 4.002 -0.873 4.308 8 HD2 HIS 1 HD2 HIS 1 4.152 1.635 7.618 9 HE1 HIS 1 HE1 HIS 1 3.217 -2.270 6.246 10 HE2 HIS 1 HE2 HIS 1 3.228 -0.705 8.220 11 H ARG 2 HN ARG 2 1.641 4.312 4.572 12 HA ARG 2 HA ARG 2 -0.111 2.214 3.786 13 HB2 ARG 2 HB2 ARG 2 -0.347 5.131 4.298 14 HB3 ARG 2 HB1 ARG 2 -1.591 4.398 3.293 15 HG2 ARG 2 HG2 ARG 2 -2.404 3.095 5.003 16 HG3 ARG 2 HG1 ARG 2 -0.871 3.126 5.894 17 HD2 ARG 2 HD2 ARG 2 -1.243 5.330 6.646 18 HD3 ARG 2 HD1 ARG 2 -2.549 5.589 5.491 19 HE ARG 2 HE ARG 2 -3.472 3.554 7.010 20 HH11 ARG 2 HH11 ARG 2 -2.161 6.695 7.782 21 HH12 ARG 2 HH12 ARG 2 -3.090 6.864 9.233 22 HH21 ARG 2 HH21 ARG 2 -4.696 3.776 8.918 23 HH22 ARG 2 HH22 ARG 2 -4.529 5.207 9.879 24 H PHE 3 HN PHE 3 1.396 1.684 1.897 25 HA PHE 3 HA PHE 3 0.736 3.292 -0.465 26 HB2 PHE 3 HB2 PHE 3 3.106 1.930 0.408 27 HB3 PHE 3 HB1 PHE 3 2.611 1.324 -1.178 28 HD1 PHE 3 HD1 PHE 3 4.292 3.905 0.588 29 HD2 PHE 3 HD2 PHE 3 2.132 3.084 -2.987 30 HE1 PHE 3 HE1 PHE 3 5.291 5.891 -0.468 31 HE2 PHE 3 HE2 PHE 3 3.128 5.068 -4.049 32 HZ PHE 3 HZ PHE 3 4.710 6.474 -2.789 33 H LEU 4 HN LEU 4 -1.403 2.410 -0.621 34 HA LEU 4 HA LEU 4 -2.081 -0.268 -0.755 35 HB2 LEU 4 HB2 LEU 4 -3.285 2.029 -2.296 36 HB3 LEU 4 HB1 LEU 4 -4.034 0.458 -2.077 37 HG LEU 4 HG LEU 4 -3.639 1.112 0.499 38 HD11 LEU 4 HD11 LEU 4 -2.819 3.220 0.513 39 HD12 LEU 4 HD12 LEU 4 -4.535 3.617 0.418 40 HD13 LEU 4 HD13 LEU 4 -3.543 3.633 -1.041 41 HD21 LEU 4 HD21 LEU 4 -5.952 1.590 0.612 42 HD22 LEU 4 HD22 LEU 4 -5.750 0.464 -0.730 43 HD23 LEU 4 HD23 LEU 4 -5.986 2.183 -1.048 44 H ARG 5 HN ARG 5 -1.261 -1.799 -2.013 45 HA ARG 5 HA ARG 5 -0.762 -1.168 -4.846 46 HB2 ARG 5 HB2 ARG 5 1.257 -1.604 -3.152 47 HB3 ARG 5 HB1 ARG 5 0.864 -3.286 -3.527 48 HG2 ARG 5 HG2 ARG 5 1.568 -3.114 -5.682 49 HG3 ARG 5 HG1 ARG 5 1.158 -1.401 -5.799 50 HD2 ARG 5 HD2 ARG 5 3.318 -2.138 -3.914 51 HD3 ARG 5 HD1 ARG 5 3.676 -2.293 -5.633 52 HE ARG 5 HE ARG 5 2.491 0.226 -5.000 53 HH11 ARG 5 HH11 ARG 5 5.495 -1.551 -4.970 54 HH12 ARG 5 HH12 ARG 5 6.481 -0.130 -5.068 55 HH21 ARG 5 HH21 ARG 5 3.786 2.095 -5.129 56 HH22 ARG 5 HH22 ARG 5 5.511 1.939 -5.157 57 H HIS 6 HN HIS 6 -2.971 -1.976 -5.097 58 HA HIS 6 HA HIS 6 -2.949 -4.800 -5.700 59 HB2 HIS 6 HB2 HIS 6 -3.691 -4.487 -3.240 60 HB3 HIS 6 HB1 HIS 6 -5.184 -3.834 -3.930 61 HD1 HIS 6 HD1 HIS 6 -5.622 -5.802 -6.235 62 HD2 HIS 6 HD2 HIS 6 -4.497 -6.943 -2.401 63 HE1 HIS 6 HE1 HIS 6 -6.343 -8.201 -6.008 64 HE2 HIS 6 HE2 HIS 6 -5.575 -8.894 -3.711 Start of MODEL 20 1 H1 HIS 1 HT1 HIS 1 4.014 3.590 5.935 2 H2 HIS 1 HT2 HIS 1 3.437 5.207 5.933 3 H3 HIS 1 HT3 HIS 1 5.078 4.878 5.554 4 HA HIS 1 HA HIS 1 3.898 5.357 3.584 5 HB2 HIS 1 HB2 HIS 1 4.698 2.486 4.058 6 HB3 HIS 1 HB1 HIS 1 4.261 3.082 2.460 7 HD1 HIS 1 HD1 HIS 1 7.128 2.025 3.322 8 HD2 HIS 1 HD2 HIS 1 5.977 6.003 2.979 9 HE1 HIS 1 HE1 HIS 1 9.256 3.311 2.951 10 HE2 HIS 1 HE2 HIS 1 8.544 5.725 2.831 11 H ARG 2 HN ARG 2 2.712 2.114 4.421 12 HA ARG 2 HA ARG 2 0.668 1.140 4.198 13 HB2 ARG 2 HB2 ARG 2 0.022 3.884 5.192 14 HB3 ARG 2 HB1 ARG 2 -1.295 2.831 4.694 15 HG2 ARG 2 HG2 ARG 2 -1.070 1.472 6.477 16 HG3 ARG 2 HG1 ARG 2 0.695 1.636 6.513 17 HD2 ARG 2 HD2 ARG 2 0.614 3.314 7.993 18 HD3 ARG 2 HD1 ARG 2 -0.714 4.112 7.151 19 HE ARG 2 HE ARG 2 -2.187 3.112 8.591 20 HH11 ARG 2 HH11 ARG 2 0.911 1.528 8.860 21 HH12 ARG 2 HH12 ARG 2 0.451 0.586 10.238 22 HH21 ARG 2 HH21 ARG 2 -2.794 1.874 10.404 23 HH22 ARG 2 HH22 ARG 2 -1.653 0.782 11.114 24 H PHE 3 HN PHE 3 1.868 2.013 1.819 25 HA PHE 3 HA PHE 3 -0.268 3.177 0.216 26 HB2 PHE 3 HB2 PHE 3 2.588 3.117 0.070 27 HB3 PHE 3 HB1 PHE 3 1.912 2.470 -1.430 28 HD1 PHE 3 HD1 PHE 3 2.753 5.399 0.378 29 HD2 PHE 3 HD2 PHE 3 0.083 3.883 -2.568 30 HE1 PHE 3 HE1 PHE 3 2.321 7.691 -0.404 31 HE2 PHE 3 HE2 PHE 3 -0.354 6.172 -3.356 32 HZ PHE 3 HZ PHE 3 0.766 8.080 -2.274 33 H LEU 4 HN LEU 4 -1.766 1.470 0.217 34 HA LEU 4 HA LEU 4 -1.258 -1.197 -0.347 35 HB2 LEU 4 HB2 LEU 4 -3.703 0.418 -1.069 36 HB3 LEU 4 HB1 LEU 4 -3.620 -1.334 -1.032 37 HG LEU 4 HG LEU 4 -2.825 -0.816 1.480 38 HD11 LEU 4 HD11 LEU 4 -4.682 0.993 2.111 39 HD12 LEU 4 HD12 LEU 4 -4.223 1.603 0.521 40 HD13 LEU 4 HD13 LEU 4 -3.002 1.415 1.779 41 HD21 LEU 4 HD21 LEU 4 -4.722 -2.244 0.617 42 HD22 LEU 4 HD22 LEU 4 -5.737 -0.806 0.724 43 HD23 LEU 4 HD23 LEU 4 -4.989 -1.468 2.178 44 H ARG 5 HN ARG 5 -1.118 -2.417 -2.189 45 HA ARG 5 HA ARG 5 -1.089 -0.965 -4.750 46 HB2 ARG 5 HB2 ARG 5 1.077 -2.333 -3.443 47 HB3 ARG 5 HB1 ARG 5 0.691 -3.154 -4.960 48 HG2 ARG 5 HG2 ARG 5 0.815 -0.878 -6.060 49 HG3 ARG 5 HG1 ARG 5 1.520 -0.295 -4.551 50 HD2 ARG 5 HD2 ARG 5 3.467 -0.871 -5.518 51 HD3 ARG 5 HD1 ARG 5 3.028 -2.497 -4.995 52 HE ARG 5 HE ARG 5 1.928 -1.949 -7.543 53 HH11 ARG 5 HH11 ARG 5 4.955 -2.687 -5.970 54 HH12 ARG 5 HH12 ARG 5 5.649 -3.424 -7.375 55 HH21 ARG 5 HH21 ARG 5 2.839 -2.919 -9.391 56 HH22 ARG 5 HH22 ARG 5 4.448 -3.556 -9.318 57 H HIS 6 HN HIS 6 -2.997 -1.658 -5.573 58 HA HIS 6 HA HIS 6 -3.158 -4.456 -6.331 59 HB2 HIS 6 HB2 HIS 6 -5.440 -4.745 -5.475 60 HB3 HIS 6 HB1 HIS 6 -4.304 -4.415 -4.159 61 HD1 HIS 6 HD1 HIS 6 -6.938 -3.848 -3.225 62 HD2 HIS 6 HD2 HIS 6 -4.971 -1.073 -5.612 63 HE1 HIS 6 HE1 HIS 6 -8.085 -1.653 -2.789 64 HE2 HIS 6 HE2 HIS 6 -6.822 0.026 -4.178
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