NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
628636 | 6cxr | 30449 | 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 7.375 1.107 -4.657 2 H2 HIS 1 HT2 HIS 1 7.458 2.759 -4.201 3 H3 HIS 1 HT3 HIS 1 6.977 2.329 -5.791 4 HA HIS 1 HA HIS 1 5.191 3.014 -4.225 5 HB2 HIS 1 HB2 HIS 1 5.325 0.524 -5.877 6 HB3 HIS 1 HB1 HIS 1 3.853 0.856 -4.971 7 HD1 HIS 1 HD1 HIS 1 3.868 3.973 -5.420 8 HD2 HIS 1 HD2 HIS 1 4.339 1.096 -8.380 9 HE1 HIS 1 HE1 HIS 1 3.179 5.094 -7.562 10 HE2 HIS 1 HE2 HIS 1 3.556 3.361 -9.352 11 H ARG 2 HN ARG 2 3.755 2.293 -2.581 12 HA ARG 2 HA ARG 2 4.160 -0.096 -1.112 13 HB2 ARG 2 HB2 ARG 2 6.186 1.170 -0.412 14 HB3 ARG 2 HB1 ARG 2 5.140 2.430 0.228 15 HG2 ARG 2 HG2 ARG 2 4.490 1.180 2.022 16 HG3 ARG 2 HG1 ARG 2 4.724 -0.358 1.172 17 HD2 ARG 2 HD2 ARG 2 6.432 -0.224 2.809 18 HD3 ARG 2 HD1 ARG 2 7.199 0.111 1.257 19 HE ARG 2 HE ARG 2 7.669 2.233 1.980 20 HH11 ARG 2 HH11 ARG 2 5.318 0.798 4.123 21 HH12 ARG 2 HH12 ARG 2 5.406 2.081 5.282 22 HH21 ARG 2 HH21 ARG 2 7.786 3.922 3.504 23 HH22 ARG 2 HH22 ARG 2 6.806 3.855 4.931 24 H PHE 3 HN PHE 3 1.949 1.200 -2.242 25 HA PHE 3 HA PHE 3 0.478 2.527 -0.169 26 HB2 PHE 3 HB2 PHE 3 -1.372 2.351 -1.926 27 HB3 PHE 3 HB1 PHE 3 0.039 3.330 -2.328 28 HD1 PHE 3 HD1 PHE 3 -1.784 0.230 -3.041 29 HD2 PHE 3 HD2 PHE 3 1.558 2.659 -4.061 30 HE1 PHE 3 HE1 PHE 3 -1.483 -1.061 -5.112 31 HE2 PHE 3 HE2 PHE 3 1.865 1.372 -6.135 32 HZ PHE 3 HZ PHE 3 0.343 -0.490 -6.663 33 H LEU 4 HN LEU 4 0.268 1.016 1.490 34 HA LEU 4 HA LEU 4 -0.714 -1.613 1.065 35 HB2 LEU 4 HB2 LEU 4 -0.719 -0.055 3.633 36 HB3 LEU 4 HB1 LEU 4 -0.845 -1.793 3.458 37 HG LEU 4 HG LEU 4 1.512 -1.419 2.231 38 HD11 LEU 4 HD11 LEU 4 2.147 0.390 4.387 39 HD12 LEU 4 HD12 LEU 4 0.998 1.102 3.255 40 HD13 LEU 4 HD13 LEU 4 2.544 0.488 2.672 41 HD21 LEU 4 HD21 LEU 4 1.227 -2.994 3.992 42 HD22 LEU 4 HD22 LEU 4 0.970 -1.715 5.178 43 HD23 LEU 4 HD23 LEU 4 2.562 -1.937 4.452 44 H ARG 5 HN ARG 5 -2.764 -2.117 0.548 45 HA ARG 5 HA ARG 5 -4.899 -0.284 0.821 46 HB2 ARG 5 HB2 ARG 5 -4.564 -3.099 -0.006 47 HB3 ARG 5 HB1 ARG 5 -6.171 -2.606 0.504 48 HG2 ARG 5 HG2 ARG 5 -6.201 -2.209 -1.751 49 HG3 ARG 5 HG1 ARG 5 -5.793 -0.642 -1.085 50 HD2 ARG 5 HD2 ARG 5 -3.388 -1.182 -1.437 51 HD3 ARG 5 HD1 ARG 5 -3.905 -2.638 -2.294 52 HE ARG 5 HE ARG 5 -4.520 -1.347 -4.089 53 HH11 ARG 5 HH11 ARG 5 -3.852 0.721 -1.358 54 HH12 ARG 5 HH12 ARG 5 -3.895 2.178 -2.293 55 HH21 ARG 5 HH21 ARG 5 -4.578 0.569 -5.319 56 HH22 ARG 5 HH22 ARG 5 -4.308 2.093 -4.540 57 H HIS 6 HN HIS 6 -5.016 0.376 2.937 58 HA HIS 6 HA HIS 6 -6.469 -1.212 4.767 59 HB2 HIS 6 HB2 HIS 6 -4.406 -2.437 5.023 60 HB3 HIS 6 HB1 HIS 6 -3.475 -0.944 5.220 61 HD1 HIS 6 HD1 HIS 6 -3.898 -3.499 7.231 62 HD2 HIS 6 HD2 HIS 6 -5.427 0.343 7.631 63 HE1 HIS 6 HE1 HIS 6 -4.356 -3.208 9.685 64 HE2 HIS 6 HE2 HIS 6 -5.355 -0.906 9.891 Start of MODEL 2 1 H1 HIS 1 HT1 HIS 1 7.111 1.059 -4.837 2 H2 HIS 1 HT2 HIS 1 7.308 2.514 -3.948 3 H3 HIS 1 HT3 HIS 1 6.918 2.572 -5.618 4 HA HIS 1 HA HIS 1 5.058 3.040 -4.128 5 HB2 HIS 1 HB2 HIS 1 5.196 0.935 -6.220 6 HB3 HIS 1 HB1 HIS 1 3.698 1.033 -5.300 7 HD1 HIS 1 HD1 HIS 1 3.073 3.895 -5.091 8 HD2 HIS 1 HD2 HIS 1 4.839 2.316 -8.504 9 HE1 HIS 1 HE1 HIS 1 2.555 5.527 -6.932 10 HE2 HIS 1 HE2 HIS 1 3.707 4.594 -8.969 11 H ARG 2 HN ARG 2 4.297 2.626 -2.167 12 HA ARG 2 HA ARG 2 4.128 -0.147 -1.243 13 HB2 ARG 2 HB2 ARG 2 6.222 0.783 -0.333 14 HB3 ARG 2 HB1 ARG 2 5.315 2.104 0.392 15 HG2 ARG 2 HG2 ARG 2 4.409 0.775 2.026 16 HG3 ARG 2 HG1 ARG 2 4.571 -0.704 1.062 17 HD2 ARG 2 HD2 ARG 2 7.144 0.511 1.612 18 HD3 ARG 2 HD1 ARG 2 6.260 0.167 3.097 19 HE ARG 2 HE ARG 2 7.395 -1.740 1.272 20 HH11 ARG 2 HH11 ARG 2 4.971 -1.225 3.729 21 HH12 ARG 2 HH12 ARG 2 4.866 -2.900 4.154 22 HH21 ARG 2 HH21 ARG 2 7.259 -3.944 1.829 23 HH22 ARG 2 HH22 ARG 2 6.165 -4.444 3.076 24 H PHE 3 HN PHE 3 1.984 1.186 -2.191 25 HA PHE 3 HA PHE 3 0.586 2.540 -0.085 26 HB2 PHE 3 HB2 PHE 3 -1.298 2.429 -1.808 27 HB3 PHE 3 HB1 PHE 3 0.133 3.366 -2.235 28 HD1 PHE 3 HD1 PHE 3 1.608 2.642 -3.991 29 HD2 PHE 3 HD2 PHE 3 -1.808 0.337 -2.928 30 HE1 PHE 3 HE1 PHE 3 1.831 1.354 -6.075 31 HE2 PHE 3 HE2 PHE 3 -1.588 -0.957 -5.007 32 HZ PHE 3 HZ PHE 3 0.234 -0.450 -6.584 33 H LEU 4 HN LEU 4 0.373 1.028 1.567 34 HA LEU 4 HA LEU 4 -0.625 -1.588 1.194 35 HB2 LEU 4 HB2 LEU 4 -0.675 0.086 3.693 36 HB3 LEU 4 HB1 LEU 4 -0.872 -1.653 3.610 37 HG LEU 4 HG LEU 4 1.526 -1.429 2.414 38 HD11 LEU 4 HD11 LEU 4 2.247 0.416 4.486 39 HD12 LEU 4 HD12 LEU 4 1.078 1.150 3.388 40 HD13 LEU 4 HD13 LEU 4 2.580 0.480 2.756 41 HD21 LEU 4 HD21 LEU 4 1.476 -2.933 4.129 42 HD22 LEU 4 HD22 LEU 4 0.677 -1.815 5.234 43 HD23 LEU 4 HD23 LEU 4 2.402 -1.648 4.905 44 H ARG 5 HN ARG 5 -2.648 -2.059 0.534 45 HA ARG 5 HA ARG 5 -4.806 -0.247 0.758 46 HB2 ARG 5 HB2 ARG 5 -4.412 -3.028 -0.122 47 HB3 ARG 5 HB1 ARG 5 -6.039 -2.597 0.385 48 HG2 ARG 5 HG2 ARG 5 -6.015 -2.161 -1.880 49 HG3 ARG 5 HG1 ARG 5 -5.753 -0.596 -1.144 50 HD2 ARG 5 HD2 ARG 5 -3.235 -1.203 -1.377 51 HD3 ARG 5 HD1 ARG 5 -3.821 -2.333 -2.601 52 HE ARG 5 HE ARG 5 -3.759 0.554 -2.774 53 HH11 ARG 5 HH11 ARG 5 -5.064 -2.408 -4.085 54 HH12 ARG 5 HH12 ARG 5 -5.441 -1.707 -5.622 55 HH21 ARG 5 HH21 ARG 5 -4.258 1.475 -4.795 56 HH22 ARG 5 HH22 ARG 5 -4.984 0.496 -6.025 57 H HIS 6 HN HIS 6 -5.008 0.385 2.878 58 HA HIS 6 HA HIS 6 -6.524 -1.235 4.627 59 HB2 HIS 6 HB2 HIS 6 -4.460 -2.450 4.946 60 HB3 HIS 6 HB1 HIS 6 -3.555 -0.952 5.217 61 HD1 HIS 6 HD1 HIS 6 -4.067 -3.559 7.151 62 HD2 HIS 6 HD2 HIS 6 -5.613 0.276 7.558 63 HE1 HIS 6 HE1 HIS 6 -4.641 -3.319 9.586 64 HE2 HIS 6 HE2 HIS 6 -5.487 -0.959 9.824 Start of MODEL 3 1 H1 HIS 1 HT1 HIS 1 6.880 2.244 -5.855 2 H2 HIS 1 HT2 HIS 1 5.939 0.814 -5.728 3 H3 HIS 1 HT3 HIS 1 7.282 1.055 -4.687 4 HA HIS 1 HA HIS 1 6.096 3.102 -3.909 5 HB2 HIS 1 HB2 HIS 1 4.191 1.894 -5.790 6 HB3 HIS 1 HB1 HIS 1 3.485 2.291 -4.227 7 HD1 HIS 1 HD1 HIS 1 4.435 4.922 -3.481 8 HD2 HIS 1 HD2 HIS 1 3.826 3.958 -7.477 9 HE1 HIS 1 HE1 HIS 1 4.163 7.121 -4.669 10 HE2 HIS 1 HE2 HIS 1 3.887 6.516 -7.099 11 H ARG 2 HN ARG 2 3.995 2.555 -2.320 12 HA ARG 2 HA ARG 2 4.117 -0.084 -1.200 13 HB2 ARG 2 HB2 ARG 2 6.206 0.922 -0.324 14 HB3 ARG 2 HB1 ARG 2 5.255 2.202 0.418 15 HG2 ARG 2 HG2 ARG 2 4.445 0.845 2.064 16 HG3 ARG 2 HG1 ARG 2 4.581 -0.619 1.074 17 HD2 ARG 2 HD2 ARG 2 6.258 -0.830 2.705 18 HD3 ARG 2 HD1 ARG 2 7.102 -0.302 1.250 19 HE ARG 2 HE ARG 2 7.637 1.662 2.306 20 HH11 ARG 2 HH11 ARG 2 5.172 0.012 4.145 21 HH12 ARG 2 HH12 ARG 2 5.286 1.086 5.498 22 HH21 ARG 2 HH21 ARG 2 7.788 3.076 4.085 23 HH22 ARG 2 HH22 ARG 2 6.770 2.826 5.464 24 H PHE 3 HN PHE 3 1.960 1.252 -2.174 25 HA PHE 3 HA PHE 3 0.557 2.593 -0.063 26 HB2 PHE 3 HB2 PHE 3 -1.329 2.474 -1.789 27 HB3 PHE 3 HB1 PHE 3 0.095 3.428 -2.205 28 HD1 PHE 3 HD1 PHE 3 1.567 2.748 -3.972 29 HD2 PHE 3 HD2 PHE 3 -1.801 0.370 -2.917 30 HE1 PHE 3 HE1 PHE 3 1.810 1.480 -6.065 31 HE2 PHE 3 HE2 PHE 3 -1.560 -0.905 -5.006 32 HZ PHE 3 HZ PHE 3 0.247 -0.351 -6.584 33 H LEU 4 HN LEU 4 0.353 1.074 1.583 34 HA LEU 4 HA LEU 4 -0.622 -1.547 1.210 35 HB2 LEU 4 HB2 LEU 4 -0.690 0.142 3.699 36 HB3 LEU 4 HB1 LEU 4 -0.894 -1.597 3.630 37 HG LEU 4 HG LEU 4 1.510 -1.385 2.437 38 HD11 LEU 4 HD11 LEU 4 2.232 0.463 4.504 39 HD12 LEU 4 HD12 LEU 4 1.068 1.198 3.402 40 HD13 LEU 4 HD13 LEU 4 2.570 0.521 2.775 41 HD21 LEU 4 HD21 LEU 4 0.603 -1.837 5.208 42 HD22 LEU 4 HD22 LEU 4 2.328 -1.538 4.993 43 HD23 LEU 4 HD23 LEU 4 1.550 -2.872 4.140 44 H ARG 5 HN ARG 5 -2.636 -2.034 0.529 45 HA ARG 5 HA ARG 5 -4.816 -0.246 0.766 46 HB2 ARG 5 HB2 ARG 5 -4.383 -3.004 -0.168 47 HB3 ARG 5 HB1 ARG 5 -6.018 -2.605 0.340 48 HG2 ARG 5 HG2 ARG 5 -5.993 -2.120 -1.914 49 HG3 ARG 5 HG1 ARG 5 -5.745 -0.567 -1.148 50 HD2 ARG 5 HD2 ARG 5 -3.220 -1.165 -1.385 51 HD3 ARG 5 HD1 ARG 5 -3.804 -2.257 -2.644 52 HE ARG 5 HE ARG 5 -3.740 0.634 -2.728 53 HH11 ARG 5 HH11 ARG 5 -5.055 -2.284 -4.126 54 HH12 ARG 5 HH12 ARG 5 -5.433 -1.535 -5.640 55 HH21 ARG 5 HH21 ARG 5 -4.239 1.618 -4.719 56 HH22 ARG 5 HH22 ARG 5 -4.970 0.678 -5.978 57 H HIS 6 HN HIS 6 -5.040 0.340 2.897 58 HA HIS 6 HA HIS 6 -6.547 -1.331 4.602 59 HB2 HIS 6 HB2 HIS 6 -4.470 -2.531 4.908 60 HB3 HIS 6 HB1 HIS 6 -3.586 -1.030 5.222 61 HD1 HIS 6 HD1 HIS 6 -4.092 -3.689 7.090 62 HD2 HIS 6 HD2 HIS 6 -5.672 0.123 7.572 63 HE1 HIS 6 HE1 HIS 6 -4.689 -3.510 9.525 64 HE2 HIS 6 HE2 HIS 6 -5.718 -1.225 9.775 Start of MODEL 4 1 H1 HIS 1 HT1 HIS 1 6.830 2.372 -5.862 2 H2 HIS 1 HT2 HIS 1 6.672 0.762 -5.288 3 H3 HIS 1 HT3 HIS 1 7.563 1.916 -4.381 4 HA HIS 1 HA HIS 1 5.613 3.171 -3.969 5 HB2 HIS 1 HB2 HIS 1 4.544 1.254 -5.976 6 HB3 HIS 1 HB1 HIS 1 3.453 1.749 -4.686 7 HD1 HIS 1 HD1 HIS 1 4.135 4.701 -4.431 8 HD2 HIS 1 HD2 HIS 1 3.717 2.754 -8.078 9 HE1 HIS 1 HE1 HIS 1 3.594 6.504 -6.098 10 HE2 HIS 1 HE2 HIS 1 3.436 5.314 -8.313 11 H ARG 2 HN ARG 2 3.995 2.563 -2.312 12 HA ARG 2 HA ARG 2 4.124 -0.097 -1.210 13 HB2 ARG 2 HB2 ARG 2 6.202 0.927 -0.346 14 HB3 ARG 2 HB1 ARG 2 5.251 2.219 0.374 15 HG2 ARG 2 HG2 ARG 2 4.402 0.866 2.026 16 HG3 ARG 2 HG1 ARG 2 4.644 -0.615 1.082 17 HD2 ARG 2 HD2 ARG 2 6.767 -0.864 1.790 18 HD3 ARG 2 HD1 ARG 2 7.098 0.867 1.733 19 HE ARG 2 HE ARG 2 5.363 0.087 3.889 20 HH11 ARG 2 HH11 ARG 2 8.682 0.478 2.883 21 HH12 ARG 2 HH12 ARG 2 9.280 0.662 4.497 22 HH21 ARG 2 HH21 ARG 2 6.148 0.330 6.013 23 HH22 ARG 2 HH22 ARG 2 7.842 0.577 6.274 24 H PHE 3 HN PHE 3 1.951 1.239 -2.183 25 HA PHE 3 HA PHE 3 0.539 2.546 -0.056 26 HB2 PHE 3 HB2 PHE 3 -1.343 2.449 -1.779 27 HB3 PHE 3 HB1 PHE 3 0.082 3.402 -2.195 28 HD1 PHE 3 HD1 PHE 3 1.560 2.710 -3.962 29 HD2 PHE 3 HD2 PHE 3 -1.844 0.374 -2.930 30 HE1 PHE 3 HE1 PHE 3 1.786 1.456 -6.067 31 HE2 PHE 3 HE2 PHE 3 -1.621 -0.887 -5.030 32 HZ PHE 3 HZ PHE 3 0.196 -0.346 -6.602 33 H LEU 4 HN LEU 4 0.335 1.007 1.571 34 HA LEU 4 HA LEU 4 -0.653 -1.608 1.147 35 HB2 LEU 4 HB2 LEU 4 -0.689 -0.005 3.692 36 HB3 LEU 4 HB1 LEU 4 -0.861 -1.743 3.556 37 HG LEU 4 HG LEU 4 1.522 -1.452 2.349 38 HD11 LEU 4 HD11 LEU 4 2.567 0.453 2.745 39 HD12 LEU 4 HD12 LEU 4 2.219 0.354 4.471 40 HD13 LEU 4 HD13 LEU 4 1.052 1.095 3.376 41 HD21 LEU 4 HD21 LEU 4 2.328 -2.583 4.131 42 HD22 LEU 4 HD22 LEU 4 0.625 -2.644 4.584 43 HD23 LEU 4 HD23 LEU 4 1.683 -1.426 5.295 44 H ARG 5 HN ARG 5 -2.685 -2.068 0.505 45 HA ARG 5 HA ARG 5 -4.838 -0.262 0.766 46 HB2 ARG 5 HB2 ARG 5 -4.463 -3.058 -0.096 47 HB3 ARG 5 HB1 ARG 5 -6.085 -2.595 0.396 48 HG2 ARG 5 HG2 ARG 5 -6.060 -2.174 -1.864 49 HG3 ARG 5 HG1 ARG 5 -5.735 -0.608 -1.154 50 HD2 ARG 5 HD2 ARG 5 -3.256 -1.236 -1.399 51 HD3 ARG 5 HD1 ARG 5 -3.837 -2.464 -2.527 52 HE ARG 5 HE ARG 5 -3.814 0.408 -2.924 53 HH11 ARG 5 HH11 ARG 5 -4.994 -2.687 -4.033 54 HH12 ARG 5 HH12 ARG 5 -5.335 -2.121 -5.633 55 HH21 ARG 5 HH21 ARG 5 -4.266 1.150 -5.028 56 HH22 ARG 5 HH22 ARG 5 -4.923 0.055 -6.198 57 H HIS 6 HN HIS 6 -5.015 0.371 2.887 58 HA HIS 6 HA HIS 6 -6.515 -1.241 4.655 59 HB2 HIS 6 HB2 HIS 6 -4.455 -2.464 4.957 60 HB3 HIS 6 HB1 HIS 6 -3.538 -0.970 5.205 61 HD1 HIS 6 HD1 HIS 6 -4.026 -3.558 7.165 62 HD2 HIS 6 HD2 HIS 6 -5.564 0.280 7.568 63 HE1 HIS 6 HE1 HIS 6 -4.563 -3.300 9.607 64 HE2 HIS 6 HE2 HIS 6 -5.399 -0.936 9.841 Start of MODEL 5 1 H1 HIS 1 HT1 HIS 1 6.361 3.060 -5.347 2 H2 HIS 1 HT2 HIS 1 7.282 1.894 -4.489 3 H3 HIS 1 HT3 HIS 1 6.328 3.035 -3.633 4 HA HIS 1 HA HIS 1 4.363 2.088 -4.752 5 HB2 HIS 1 HB2 HIS 1 6.325 -0.131 -5.373 6 HB3 HIS 1 HB1 HIS 1 4.609 -0.101 -5.766 7 HD1 HIS 1 HD1 HIS 1 3.942 1.952 -7.481 8 HD2 HIS 1 HD2 HIS 1 7.913 0.733 -7.387 9 HE1 HIS 1 HE1 HIS 1 4.958 2.807 -9.616 10 HE2 HIS 1 HE2 HIS 1 7.341 1.992 -9.573 11 H ARG 2 HN ARG 2 4.160 2.412 -2.430 12 HA ARG 2 HA ARG 2 4.236 -0.140 -1.015 13 HB2 ARG 2 HB2 ARG 2 6.312 1.072 -0.404 14 HB3 ARG 2 HB1 ARG 2 5.334 2.415 0.171 15 HG2 ARG 2 HG2 ARG 2 4.614 1.278 2.033 16 HG3 ARG 2 HG1 ARG 2 4.873 -0.311 1.290 17 HD2 ARG 2 HD2 ARG 2 7.132 -0.294 1.731 18 HD3 ARG 2 HD1 ARG 2 7.218 1.466 1.785 19 HE ARG 2 HE ARG 2 5.667 0.311 3.914 20 HH11 ARG 2 HH11 ARG 2 8.870 1.234 2.879 21 HH12 ARG 2 HH12 ARG 2 9.480 1.396 4.491 22 HH21 ARG 2 HH21 ARG 2 6.468 0.524 6.035 23 HH22 ARG 2 HH22 ARG 2 8.117 0.993 6.283 24 H PHE 3 HN PHE 3 2.056 1.228 -2.164 25 HA PHE 3 HA PHE 3 0.663 2.634 -0.087 26 HB2 PHE 3 HB2 PHE 3 -1.215 2.512 -1.819 27 HB3 PHE 3 HB1 PHE 3 0.227 3.431 -2.250 28 HD1 PHE 3 HD1 PHE 3 -1.720 0.394 -2.901 29 HD2 PHE 3 HD2 PHE 3 1.693 2.685 -3.996 30 HE1 PHE 3 HE1 PHE 3 -1.498 -0.931 -4.960 31 HE2 PHE 3 HE2 PHE 3 1.922 1.364 -6.058 32 HZ PHE 3 HZ PHE 3 0.325 -0.446 -6.543 33 H LEU 4 HN LEU 4 0.431 1.153 1.587 34 HA LEU 4 HA LEU 4 -0.551 -1.466 1.285 35 HB2 LEU 4 HB2 LEU 4 -0.599 0.348 3.680 36 HB3 LEU 4 HB1 LEU 4 -0.950 -1.370 3.719 37 HG LEU 4 HG LEU 4 1.505 -1.332 2.513 38 HD11 LEU 4 HD11 LEU 4 2.042 0.493 4.748 39 HD12 LEU 4 HD12 LEU 4 1.299 1.224 3.326 40 HD13 LEU 4 HD13 LEU 4 2.823 0.353 3.173 41 HD21 LEU 4 HD21 LEU 4 2.122 -2.567 4.300 42 HD22 LEU 4 HD22 LEU 4 0.408 -2.460 4.703 43 HD23 LEU 4 HD23 LEU 4 1.562 -1.362 5.460 44 H ARG 5 HN ARG 5 -2.544 -1.977 0.561 45 HA ARG 5 HA ARG 5 -4.744 -0.190 0.745 46 HB2 ARG 5 HB2 ARG 5 -4.258 -2.910 -0.250 47 HB3 ARG 5 HB1 ARG 5 -5.905 -2.572 0.265 48 HG2 ARG 5 HG2 ARG 5 -5.874 -2.030 -1.981 49 HG3 ARG 5 HG1 ARG 5 -5.703 -0.494 -1.163 50 HD2 ARG 5 HD2 ARG 5 -3.138 -1.040 -1.389 51 HD3 ARG 5 HD1 ARG 5 -3.711 -2.020 -2.743 52 HE ARG 5 HE ARG 5 -3.629 0.856 -2.588 53 HH11 ARG 5 HH11 ARG 5 -5.084 -1.898 -4.163 54 HH12 ARG 5 HH12 ARG 5 -5.515 -1.013 -5.587 55 HH21 ARG 5 HH21 ARG 5 -4.196 2.021 -4.459 56 HH22 ARG 5 HH22 ARG 5 -5.011 1.212 -5.756 57 H HIS 6 HN HIS 6 -5.027 0.356 2.882 58 HA HIS 6 HA HIS 6 -6.568 -1.350 4.515 59 HB2 HIS 6 HB2 HIS 6 -4.495 -2.560 4.837 60 HB3 HIS 6 HB1 HIS 6 -3.625 -1.067 5.224 61 HD1 HIS 6 HD1 HIS 6 -4.205 -3.791 6.988 62 HD2 HIS 6 HD2 HIS 6 -5.764 0.020 7.546 63 HE1 HIS 6 HE1 HIS 6 -4.871 -3.683 9.409 64 HE2 HIS 6 HE2 HIS 6 -5.888 -1.398 9.702 Start of MODEL 6 1 H1 HIS 1 HT1 HIS 1 7.322 2.564 -4.235 2 H2 HIS 1 HT2 HIS 1 6.876 2.133 -5.835 3 H3 HIS 1 HT3 HIS 1 7.259 0.913 -4.691 4 HA HIS 1 HA HIS 1 5.048 2.807 -4.327 5 HB2 HIS 1 HB2 HIS 1 3.611 0.939 -5.173 6 HB3 HIS 1 HB1 HIS 1 4.641 1.654 -6.408 7 HD1 HIS 1 HD1 HIS 1 6.682 0.209 -7.217 8 HD2 HIS 1 HD2 HIS 1 4.051 -1.742 -4.661 9 HE1 HIS 1 HE1 HIS 1 7.235 -2.236 -7.421 10 HE2 HIS 1 HE2 HIS 1 5.574 -3.404 -5.930 11 H ARG 2 HN ARG 2 3.916 2.435 -2.484 12 HA ARG 2 HA ARG 2 4.179 -0.034 -1.020 13 HB2 ARG 2 HB2 ARG 2 6.217 1.191 -0.348 14 HB3 ARG 2 HB1 ARG 2 5.217 2.531 0.196 15 HG2 ARG 2 HG2 ARG 2 4.481 1.418 2.052 16 HG3 ARG 2 HG1 ARG 2 4.706 -0.179 1.318 17 HD2 ARG 2 HD2 ARG 2 6.377 0.059 2.990 18 HD3 ARG 2 HD1 ARG 2 7.182 0.236 1.431 19 HE ARG 2 HE ARG 2 6.368 2.731 2.604 20 HH11 ARG 2 HH11 ARG 2 8.887 0.319 2.471 21 HH12 ARG 2 HH12 ARG 2 10.133 1.413 2.971 22 HH21 ARG 2 HH21 ARG 2 8.005 4.171 3.262 23 HH22 ARG 2 HH22 ARG 2 9.632 3.599 3.421 24 H PHE 3 HN PHE 3 1.982 1.272 -2.191 25 HA PHE 3 HA PHE 3 0.530 2.646 -0.132 26 HB2 PHE 3 HB2 PHE 3 -1.325 2.477 -1.879 27 HB3 PHE 3 HB1 PHE 3 0.101 3.422 -2.309 28 HD1 PHE 3 HD1 PHE 3 -1.800 0.359 -2.961 29 HD2 PHE 3 HD2 PHE 3 1.609 2.673 -4.028 30 HE1 PHE 3 HE1 PHE 3 -1.539 -0.977 -5.009 31 HE2 PHE 3 HE2 PHE 3 1.875 1.341 -6.079 32 HZ PHE 3 HZ PHE 3 0.300 -0.487 -6.572 33 H LEU 4 HN LEU 4 0.333 1.156 1.540 34 HA LEU 4 HA LEU 4 -0.616 -1.479 1.200 35 HB2 LEU 4 HB2 LEU 4 -0.569 0.282 3.635 36 HB3 LEU 4 HB1 LEU 4 -0.938 -1.433 3.654 37 HG LEU 4 HG LEU 4 1.474 -1.359 2.338 38 HD11 LEU 4 HD11 LEU 4 2.935 0.029 3.766 39 HD12 LEU 4 HD12 LEU 4 1.490 0.749 4.478 40 HD13 LEU 4 HD13 LEU 4 1.827 0.961 2.761 41 HD21 LEU 4 HD21 LEU 4 0.447 -2.618 4.483 42 HD22 LEU 4 HD22 LEU 4 1.618 -1.566 5.277 43 HD23 LEU 4 HD23 LEU 4 2.149 -2.696 4.031 44 H ARG 5 HN ARG 5 -2.628 -1.974 0.521 45 HA ARG 5 HA ARG 5 -4.825 -0.204 0.803 46 HB2 ARG 5 HB2 ARG 5 -4.370 -2.930 -0.209 47 HB3 ARG 5 HB1 ARG 5 -6.005 -2.564 0.322 48 HG2 ARG 5 HG2 ARG 5 -6.006 -2.016 -1.917 49 HG3 ARG 5 HG1 ARG 5 -5.762 -0.482 -1.111 50 HD2 ARG 5 HD2 ARG 5 -3.228 -1.097 -1.385 51 HD3 ARG 5 HD1 ARG 5 -3.845 -2.100 -2.702 52 HE ARG 5 HE ARG 5 -3.712 0.782 -2.619 53 HH11 ARG 5 HH11 ARG 5 -5.187 -1.999 -4.130 54 HH12 ARG 5 HH12 ARG 5 -5.602 -1.146 -5.579 55 HH21 ARG 5 HH21 ARG 5 -4.259 1.903 -4.523 56 HH22 ARG 5 HH22 ARG 5 -5.076 1.068 -5.802 57 H HIS 6 HN HIS 6 -5.044 0.321 2.953 58 HA HIS 6 HA HIS 6 -6.534 -1.401 4.615 59 HB2 HIS 6 HB2 HIS 6 -4.455 -2.617 4.863 60 HB3 HIS 6 HB1 HIS 6 -3.570 -1.129 5.235 61 HD1 HIS 6 HD1 HIS 6 -4.091 -3.864 6.995 62 HD2 HIS 6 HD2 HIS 6 -5.638 -0.061 7.632 63 HE1 HIS 6 HE1 HIS 6 -4.683 -3.778 9.436 64 HE2 HIS 6 HE2 HIS 6 -5.531 -1.437 9.816 Start of MODEL 7 1 H1 HIS 1 HT1 HIS 1 7.261 1.262 -4.876 2 H2 HIS 1 HT2 HIS 1 7.048 2.570 -3.784 3 H3 HIS 1 HT3 HIS 1 6.744 2.789 -5.459 4 HA HIS 1 HA HIS 1 4.688 2.611 -4.450 5 HB2 HIS 1 HB2 HIS 1 5.487 -0.062 -5.628 6 HB3 HIS 1 HB1 HIS 1 3.839 0.541 -5.488 7 HD1 HIS 1 HD1 HIS 1 3.180 2.538 -7.063 8 HD2 HIS 1 HD2 HIS 1 6.921 0.885 -7.794 9 HE1 HIS 1 HE1 HIS 1 3.863 3.397 -9.326 10 HE2 HIS 1 HE2 HIS 1 6.167 2.451 -9.709 11 H ARG 2 HN ARG 2 4.092 2.523 -2.380 12 HA ARG 2 HA ARG 2 4.235 -0.041 -0.996 13 HB2 ARG 2 HB2 ARG 2 6.256 1.267 -0.336 14 HB3 ARG 2 HB1 ARG 2 5.195 2.524 0.284 15 HG2 ARG 2 HG2 ARG 2 4.481 1.234 2.064 16 HG3 ARG 2 HG1 ARG 2 4.932 -0.286 1.271 17 HD2 ARG 2 HD2 ARG 2 7.252 0.136 1.623 18 HD3 ARG 2 HD1 ARG 2 6.933 1.786 2.156 19 HE ARG 2 HE ARG 2 6.412 0.984 4.242 20 HH11 ARG 2 HH11 ARG 2 6.543 -1.681 1.992 21 HH12 ARG 2 HH12 ARG 2 6.440 -2.891 3.226 22 HH21 ARG 2 HH21 ARG 2 6.277 -0.606 5.866 23 HH22 ARG 2 HH22 ARG 2 6.288 -2.281 5.425 24 H PHE 3 HN PHE 3 2.031 1.253 -2.170 25 HA PHE 3 HA PHE 3 0.551 2.597 -0.112 26 HB2 PHE 3 HB2 PHE 3 -1.288 2.433 -1.871 27 HB3 PHE 3 HB1 PHE 3 0.136 3.384 -2.290 28 HD1 PHE 3 HD1 PHE 3 1.666 2.635 -3.997 29 HD2 PHE 3 HD2 PHE 3 -1.763 0.331 -2.974 30 HE1 PHE 3 HE1 PHE 3 1.942 1.315 -6.054 31 HE2 PHE 3 HE2 PHE 3 -1.489 -0.996 -5.026 32 HZ PHE 3 HZ PHE 3 0.365 -0.504 -6.570 33 H LEU 4 HN LEU 4 0.341 1.092 1.550 34 HA LEU 4 HA LEU 4 -0.617 -1.542 1.153 35 HB2 LEU 4 HB2 LEU 4 -0.656 0.099 3.672 36 HB3 LEU 4 HB1 LEU 4 -0.837 -1.641 3.567 37 HG LEU 4 HG LEU 4 1.547 -1.363 2.343 38 HD11 LEU 4 HD11 LEU 4 2.228 0.451 4.472 39 HD12 LEU 4 HD12 LEU 4 1.088 1.185 3.344 40 HD13 LEU 4 HD13 LEU 4 2.614 0.528 2.753 41 HD21 LEU 4 HD21 LEU 4 2.343 -2.508 4.118 42 HD22 LEU 4 HD22 LEU 4 0.644 -2.541 4.592 43 HD23 LEU 4 HD23 LEU 4 1.730 -1.336 5.285 44 H ARG 5 HN ARG 5 -2.643 -1.987 0.468 45 HA ARG 5 HA ARG 5 -4.806 -0.193 0.770 46 HB2 ARG 5 HB2 ARG 5 -4.408 -2.941 -0.208 47 HB3 ARG 5 HB1 ARG 5 -6.033 -2.533 0.324 48 HG2 ARG 5 HG2 ARG 5 -6.027 -2.017 -1.924 49 HG3 ARG 5 HG1 ARG 5 -5.760 -0.478 -1.136 50 HD2 ARG 5 HD2 ARG 5 -3.232 -1.149 -1.406 51 HD3 ARG 5 HD1 ARG 5 -3.876 -2.136 -2.722 52 HE ARG 5 HE ARG 5 -3.670 0.739 -2.640 53 HH11 ARG 5 HH11 ARG 5 -5.242 -1.996 -4.134 54 HH12 ARG 5 HH12 ARG 5 -5.655 -1.130 -5.575 55 HH21 ARG 5 HH21 ARG 5 -4.214 1.879 -4.535 56 HH22 ARG 5 HH22 ARG 5 -5.071 1.070 -5.803 57 H HIS 6 HN HIS 6 -4.997 0.365 2.910 58 HA HIS 6 HA HIS 6 -6.494 -1.319 4.612 59 HB2 HIS 6 HB2 HIS 6 -4.416 -2.527 4.879 60 HB3 HIS 6 HB1 HIS 6 -3.525 -1.032 5.202 61 HD1 HIS 6 HD1 HIS 6 -4.022 -3.715 7.040 62 HD2 HIS 6 HD2 HIS 6 -5.580 0.097 7.589 63 HE1 HIS 6 HE1 HIS 6 -4.593 -3.566 9.484 64 HE2 HIS 6 HE2 HIS 6 -5.464 -1.225 9.805 Start of MODEL 8 1 H1 HIS 1 HT1 HIS 1 5.980 0.390 -5.319 2 H2 HIS 1 HT2 HIS 1 7.365 1.291 -4.856 3 H3 HIS 1 HT3 HIS 1 6.361 1.851 -6.130 4 HA HIS 1 HA HIS 1 6.073 3.028 -4.026 5 HB2 HIS 1 HB2 HIS 1 4.204 2.024 -5.891 6 HB3 HIS 1 HB1 HIS 1 3.440 1.889 -4.311 7 HD1 HIS 1 HD1 HIS 1 2.882 4.085 -3.073 8 HD2 HIS 1 HD2 HIS 1 4.637 4.639 -6.798 9 HE1 HIS 1 HE1 HIS 1 2.560 6.520 -3.612 10 HE2 HIS 1 HE2 HIS 1 3.711 6.850 -5.828 11 H ARG 2 HN ARG 2 3.920 2.527 -2.372 12 HA ARG 2 HA ARG 2 4.209 0.012 -1.025 13 HB2 ARG 2 HB2 ARG 2 6.235 1.242 -0.262 14 HB3 ARG 2 HB1 ARG 2 5.189 2.491 0.400 15 HG2 ARG 2 HG2 ARG 2 4.415 1.131 2.104 16 HG3 ARG 2 HG1 ARG 2 4.854 -0.358 1.247 17 HD2 ARG 2 HD2 ARG 2 6.539 -0.287 2.786 18 HD3 ARG 2 HD1 ARG 2 7.286 0.646 1.489 19 HE ARG 2 HE ARG 2 7.346 2.408 2.920 20 HH11 ARG 2 HH11 ARG 2 4.728 0.320 3.905 21 HH12 ARG 2 HH12 ARG 2 4.313 1.282 5.284 22 HH21 ARG 2 HH21 ARG 2 6.802 3.674 4.733 23 HH22 ARG 2 HH22 ARG 2 5.491 3.186 5.754 24 H PHE 3 HN PHE 3 2.011 1.322 -2.141 25 HA PHE 3 HA PHE 3 0.530 2.622 -0.056 26 HB2 PHE 3 HB2 PHE 3 -1.310 2.489 -1.817 27 HB3 PHE 3 HB1 PHE 3 0.112 3.451 -2.217 28 HD1 PHE 3 HD1 PHE 3 -1.777 0.404 -2.959 29 HD2 PHE 3 HD2 PHE 3 1.639 2.744 -3.941 30 HE1 PHE 3 HE1 PHE 3 -1.501 -0.879 -5.038 31 HE2 PHE 3 HE2 PHE 3 1.921 1.464 -6.023 32 HZ PHE 3 HZ PHE 3 0.350 -0.350 -6.574 33 H LEU 4 HN LEU 4 0.322 1.086 1.577 34 HA LEU 4 HA LEU 4 -0.628 -1.543 1.133 35 HB2 LEU 4 HB2 LEU 4 -0.681 0.054 3.681 36 HB3 LEU 4 HB1 LEU 4 -0.853 -1.685 3.544 37 HG LEU 4 HG LEU 4 1.533 -1.377 2.334 38 HD11 LEU 4 HD11 LEU 4 1.061 1.153 3.372 39 HD12 LEU 4 HD12 LEU 4 2.591 0.512 2.777 40 HD13 LEU 4 HD13 LEU 4 2.199 0.407 4.493 41 HD21 LEU 4 HD21 LEU 4 0.952 -1.654 5.277 42 HD22 LEU 4 HD22 LEU 4 2.540 -1.933 4.561 43 HD23 LEU 4 HD23 LEU 4 1.172 -2.945 4.096 44 H ARG 5 HN ARG 5 -2.651 -2.002 0.456 45 HA ARG 5 HA ARG 5 -4.823 -0.220 0.759 46 HB2 ARG 5 HB2 ARG 5 -4.412 -2.968 -0.218 47 HB3 ARG 5 HB1 ARG 5 -6.040 -2.560 0.303 48 HG2 ARG 5 HG2 ARG 5 -6.027 -2.043 -1.942 49 HG3 ARG 5 HG1 ARG 5 -5.751 -0.504 -1.159 50 HD2 ARG 5 HD2 ARG 5 -3.234 -1.144 -1.422 51 HD3 ARG 5 HD1 ARG 5 -3.850 -2.198 -2.698 52 HE ARG 5 HE ARG 5 -3.719 0.688 -2.728 53 HH11 ARG 5 HH11 ARG 5 -5.144 -2.162 -4.155 54 HH12 ARG 5 HH12 ARG 5 -5.533 -1.372 -5.646 55 HH21 ARG 5 HH21 ARG 5 -4.233 1.727 -4.687 56 HH22 ARG 5 HH22 ARG 5 -5.016 0.835 -5.948 57 H HIS 6 HN HIS 6 -5.019 0.332 2.902 58 HA HIS 6 HA HIS 6 -6.511 -1.364 4.598 59 HB2 HIS 6 HB2 HIS 6 -4.433 -2.570 4.863 60 HB3 HIS 6 HB1 HIS 6 -3.542 -1.075 5.185 61 HD1 HIS 6 HD1 HIS 6 -4.025 -3.757 7.023 62 HD2 HIS 6 HD2 HIS 6 -5.595 0.049 7.577 63 HE1 HIS 6 HE1 HIS 6 -4.588 -3.610 9.468 64 HE2 HIS 6 HE2 HIS 6 -5.446 -1.265 9.797 Start of MODEL 9 1 H1 HIS 1 HT1 HIS 1 6.783 2.914 -5.188 2 H2 HIS 1 HT2 HIS 1 6.551 1.368 -4.479 3 H3 HIS 1 HT3 HIS 1 7.149 2.668 -3.531 4 HA HIS 1 HA HIS 1 5.062 3.847 -3.955 5 HB2 HIS 1 HB2 HIS 1 4.773 1.773 -5.818 6 HB3 HIS 1 HB1 HIS 1 3.583 1.427 -4.569 7 HD1 HIS 1 HD1 HIS 1 3.102 4.586 -4.013 8 HD2 HIS 1 HD2 HIS 1 2.802 2.569 -7.634 9 HE1 HIS 1 HE1 HIS 1 1.573 5.985 -5.437 10 HE2 HIS 1 HE2 HIS 1 1.331 4.696 -7.588 11 H ARG 2 HN ARG 2 4.673 0.373 -3.282 12 HA ARG 2 HA ARG 2 4.101 -0.759 -1.394 13 HB2 ARG 2 HB2 ARG 2 6.251 0.105 -0.581 14 HB3 ARG 2 HB1 ARG 2 5.453 1.566 -0.016 15 HG2 ARG 2 HG2 ARG 2 4.463 0.511 1.761 16 HG3 ARG 2 HG1 ARG 2 4.498 -1.076 0.975 17 HD2 ARG 2 HD2 ARG 2 7.130 0.134 1.504 18 HD3 ARG 2 HD1 ARG 2 6.199 -0.298 2.938 19 HE ARG 2 HE ARG 2 6.082 -2.484 1.258 20 HH11 ARG 2 HH11 ARG 2 8.568 -0.671 2.905 21 HH12 ARG 2 HH12 ARG 2 9.629 -2.030 3.063 22 HH21 ARG 2 HH21 ARG 2 7.476 -4.273 1.466 23 HH22 ARG 2 HH22 ARG 2 9.010 -4.075 2.246 24 H PHE 3 HN PHE 3 2.003 0.525 -2.438 25 HA PHE 3 HA PHE 3 0.721 2.210 -0.502 26 HB2 PHE 3 HB2 PHE 3 -1.214 1.948 -2.158 27 HB3 PHE 3 HB1 PHE 3 0.241 2.766 -2.728 28 HD1 PHE 3 HD1 PHE 3 1.627 1.789 -4.419 29 HD2 PHE 3 HD2 PHE 3 -1.803 -0.271 -2.972 30 HE1 PHE 3 HE1 PHE 3 1.759 0.238 -6.324 31 HE2 PHE 3 HE2 PHE 3 -1.675 -1.829 -4.870 32 HZ PHE 3 HZ PHE 3 0.108 -1.575 -6.550 33 H LEU 4 HN LEU 4 0.495 0.938 1.341 34 HA LEU 4 HA LEU 4 -0.579 -1.659 1.381 35 HB2 LEU 4 HB2 LEU 4 -0.520 0.437 3.535 36 HB3 LEU 4 HB1 LEU 4 -0.927 -1.250 3.792 37 HG LEU 4 HG LEU 4 1.499 -1.455 2.553 38 HD11 LEU 4 HD11 LEU 4 1.382 1.200 3.066 39 HD12 LEU 4 HD12 LEU 4 2.869 0.265 2.918 40 HD13 LEU 4 HD13 LEU 4 2.193 0.600 4.513 41 HD21 LEU 4 HD21 LEU 4 2.025 -2.547 4.436 42 HD22 LEU 4 HD22 LEU 4 0.391 -2.149 4.966 43 HD23 LEU 4 HD23 LEU 4 1.746 -1.126 5.443 44 H ARG 5 HN ARG 5 -2.602 -2.218 0.811 45 HA ARG 5 HA ARG 5 -4.739 -0.350 0.753 46 HB2 ARG 5 HB2 ARG 5 -4.364 -3.211 0.190 47 HB3 ARG 5 HB1 ARG 5 -5.989 -2.729 0.657 48 HG2 ARG 5 HG2 ARG 5 -5.981 -2.541 -1.642 49 HG3 ARG 5 HG1 ARG 5 -5.711 -0.905 -1.084 50 HD2 ARG 5 HD2 ARG 5 -3.197 -1.539 -1.265 51 HD3 ARG 5 HD1 ARG 5 -3.791 -2.798 -2.352 52 HE ARG 5 HE ARG 5 -3.729 0.052 -2.847 53 HH11 ARG 5 HH11 ARG 5 -5.050 -3.035 -3.808 54 HH12 ARG 5 HH12 ARG 5 -5.431 -2.511 -5.413 55 HH21 ARG 5 HH21 ARG 5 -4.233 0.740 -4.957 56 HH22 ARG 5 HH22 ARG 5 -4.968 -0.369 -6.065 57 H HIS 6 HN HIS 6 -4.962 0.527 2.782 58 HA HIS 6 HA HIS 6 -6.526 -0.844 4.683 59 HB2 HIS 6 HB2 HIS 6 -4.509 -2.083 5.164 60 HB3 HIS 6 HB1 HIS 6 -3.555 -0.596 5.278 61 HD1 HIS 6 HD1 HIS 6 -4.174 -2.951 7.484 62 HD2 HIS 6 HD2 HIS 6 -5.589 0.954 7.441 63 HE1 HIS 6 HE1 HIS 6 -4.757 -2.419 9.871 64 HE2 HIS 6 HE2 HIS 6 -5.502 -0.014 9.834 Start of MODEL 10 1 H1 HIS 1 HT1 HIS 1 7.229 0.898 -4.823 2 H2 HIS 1 HT2 HIS 1 7.321 2.475 -4.152 3 H3 HIS 1 HT3 HIS 1 6.863 2.263 -5.792 4 HA HIS 1 HA HIS 1 5.006 2.768 -4.355 5 HB2 HIS 1 HB2 HIS 1 5.137 0.048 -5.671 6 HB3 HIS 1 HB1 HIS 1 3.637 0.804 -5.145 7 HD1 HIS 1 HD1 HIS 1 2.967 3.048 -6.413 8 HD2 HIS 1 HD2 HIS 1 6.068 0.871 -8.118 9 HE1 HIS 1 HE1 HIS 1 3.206 3.938 -8.752 10 HE2 HIS 1 HE2 HIS 1 5.024 2.540 -9.795 11 H ARG 2 HN ARG 2 3.899 2.419 -2.498 12 HA ARG 2 HA ARG 2 4.197 -0.019 -0.991 13 HB2 ARG 2 HB2 ARG 2 6.225 1.237 -0.346 14 HB3 ARG 2 HB1 ARG 2 5.214 2.578 0.176 15 HG2 ARG 2 HG2 ARG 2 4.482 1.483 2.052 16 HG3 ARG 2 HG1 ARG 2 4.751 -0.122 1.350 17 HD2 ARG 2 HD2 ARG 2 7.055 1.708 1.914 18 HD3 ARG 2 HD1 ARG 2 6.344 0.742 3.206 19 HE ARG 2 HE ARG 2 6.797 -1.080 1.264 20 HH11 ARG 2 HH11 ARG 2 8.815 1.333 2.776 21 HH12 ARG 2 HH12 ARG 2 10.274 0.422 2.570 22 HH21 ARG 2 HH21 ARG 2 8.715 -2.279 0.994 23 HH22 ARG 2 HH22 ARG 2 10.217 -1.628 1.559 24 H PHE 3 HN PHE 3 1.996 1.271 -2.185 25 HA PHE 3 HA PHE 3 0.527 2.650 -0.142 26 HB2 PHE 3 HB2 PHE 3 -1.318 2.464 -1.896 27 HB3 PHE 3 HB1 PHE 3 0.107 3.409 -2.327 28 HD1 PHE 3 HD1 PHE 3 1.634 2.640 -4.028 29 HD2 PHE 3 HD2 PHE 3 -1.792 0.348 -2.971 30 HE1 PHE 3 HE1 PHE 3 1.907 1.296 -6.070 31 HE2 PHE 3 HE2 PHE 3 -1.522 -1.003 -5.008 32 HZ PHE 3 HZ PHE 3 0.329 -0.530 -6.561 33 H LEU 4 HN LEU 4 0.326 1.168 1.538 34 HA LEU 4 HA LEU 4 -0.616 -1.473 1.203 35 HB2 LEU 4 HB2 LEU 4 -0.568 0.293 3.634 36 HB3 LEU 4 HB1 LEU 4 -0.939 -1.422 3.656 37 HG LEU 4 HG LEU 4 1.474 -1.345 2.335 38 HD11 LEU 4 HD11 LEU 4 1.508 0.733 4.507 39 HD12 LEU 4 HD12 LEU 4 1.800 0.986 2.786 40 HD13 LEU 4 HD13 LEU 4 2.939 0.039 3.743 41 HD21 LEU 4 HD21 LEU 4 1.220 -1.609 5.321 42 HD22 LEU 4 HD22 LEU 4 2.350 -2.428 4.243 43 HD23 LEU 4 HD23 LEU 4 0.636 -2.841 4.202 44 H ARG 5 HN ARG 5 -2.628 -1.959 0.511 45 HA ARG 5 HA ARG 5 -4.826 -0.194 0.804 46 HB2 ARG 5 HB2 ARG 5 -4.369 -2.916 -0.220 47 HB3 ARG 5 HB1 ARG 5 -6.005 -2.550 0.310 48 HG2 ARG 5 HG2 ARG 5 -6.000 -1.994 -1.927 49 HG3 ARG 5 HG1 ARG 5 -5.760 -0.463 -1.114 50 HD2 ARG 5 HD2 ARG 5 -3.224 -1.079 -1.384 51 HD3 ARG 5 HD1 ARG 5 -3.839 -2.071 -2.710 52 HE ARG 5 HE ARG 5 -3.695 0.808 -2.607 53 HH11 ARG 5 HH11 ARG 5 -5.200 -1.950 -4.129 54 HH12 ARG 5 HH12 ARG 5 -5.620 -1.083 -5.568 55 HH21 ARG 5 HH21 ARG 5 -4.247 1.948 -4.498 56 HH22 ARG 5 HH22 ARG 5 -5.079 1.129 -5.778 57 H HIS 6 HN HIS 6 -5.045 0.319 2.957 58 HA HIS 6 HA HIS 6 -6.531 -1.415 4.611 59 HB2 HIS 6 HB2 HIS 6 -4.444 -2.624 4.851 60 HB3 HIS 6 HB1 HIS 6 -3.568 -1.134 5.238 61 HD1 HIS 6 HD1 HIS 6 -4.093 -3.890 6.973 62 HD2 HIS 6 HD2 HIS 6 -5.640 -0.092 7.637 63 HE1 HIS 6 HE1 HIS 6 -4.696 -3.825 9.413 64 HE2 HIS 6 HE2 HIS 6 -5.707 -1.546 9.771 Start of MODEL 11 1 H1 HIS 1 HT1 HIS 1 7.075 1.949 -4.400 2 H2 HIS 1 HT2 HIS 1 6.235 2.951 -3.289 3 H3 HIS 1 HT3 HIS 1 6.300 3.376 -4.950 4 HA HIS 1 HA HIS 1 4.212 2.518 -4.654 5 HB2 HIS 1 HB2 HIS 1 6.123 0.424 -5.704 6 HB3 HIS 1 HB1 HIS 1 4.375 0.312 -5.882 7 HD1 HIS 1 HD1 HIS 1 3.242 1.985 -7.521 8 HD2 HIS 1 HD2 HIS 1 7.389 2.226 -7.407 9 HE1 HIS 1 HE1 HIS 1 3.891 3.353 -9.529 10 HE2 HIS 1 HE2 HIS 1 6.398 3.563 -9.387 11 H ARG 2 HN ARG 2 4.715 2.478 -2.083 12 HA ARG 2 HA ARG 2 4.195 -0.289 -1.207 13 HB2 ARG 2 HB2 ARG 2 6.334 0.619 -0.365 14 HB3 ARG 2 HB1 ARG 2 5.459 1.947 0.387 15 HG2 ARG 2 HG2 ARG 2 4.624 0.643 2.058 16 HG3 ARG 2 HG1 ARG 2 4.651 -0.829 1.073 17 HD2 ARG 2 HD2 ARG 2 6.508 -1.387 2.172 18 HD3 ARG 2 HD1 ARG 2 7.318 -0.102 1.277 19 HE ARG 2 HE ARG 2 6.229 1.187 3.401 20 HH11 ARG 2 HH11 ARG 2 8.305 -1.600 3.081 21 HH12 ARG 2 HH12 ARG 2 9.100 -1.337 4.596 22 HH21 ARG 2 HH21 ARG 2 7.274 1.534 5.395 23 HH22 ARG 2 HH22 ARG 2 8.515 0.441 5.910 24 H PHE 3 HN PHE 3 2.083 1.194 -2.134 25 HA PHE 3 HA PHE 3 0.769 2.514 0.047 26 HB2 PHE 3 HB2 PHE 3 -1.136 2.569 -1.650 27 HB3 PHE 3 HB1 PHE 3 0.333 3.450 -2.065 28 HD1 PHE 3 HD1 PHE 3 -1.770 0.555 -2.842 29 HD2 PHE 3 HD2 PHE 3 1.744 2.722 -3.873 30 HE1 PHE 3 HE1 PHE 3 -1.651 -0.663 -4.975 31 HE2 PHE 3 HE2 PHE 3 1.870 1.507 -6.009 32 HZ PHE 3 HZ PHE 3 0.171 -0.187 -6.562 33 H LEU 4 HN LEU 4 0.516 0.946 1.629 34 HA LEU 4 HA LEU 4 -0.542 -1.623 1.210 35 HB2 LEU 4 HB2 LEU 4 -0.606 0.052 3.711 36 HB3 LEU 4 HB1 LEU 4 -0.881 -1.677 3.630 37 HG LEU 4 HG LEU 4 1.549 -1.569 2.484 38 HD11 LEU 4 HD11 LEU 4 1.201 1.033 3.473 39 HD12 LEU 4 HD12 LEU 4 2.666 0.304 2.817 40 HD13 LEU 4 HD13 LEU 4 2.347 0.235 4.550 41 HD21 LEU 4 HD21 LEU 4 2.441 -2.338 4.561 42 HD22 LEU 4 HD22 LEU 4 0.778 -2.914 4.448 43 HD23 LEU 4 HD23 LEU 4 1.164 -1.531 5.472 44 H ARG 5 HN ARG 5 -2.551 -2.109 0.545 45 HA ARG 5 HA ARG 5 -4.698 -0.281 0.641 46 HB2 ARG 5 HB2 ARG 5 -4.317 -3.126 -0.062 47 HB3 ARG 5 HB1 ARG 5 -5.952 -2.603 0.309 48 HG2 ARG 5 HG2 ARG 5 -5.799 -2.299 -1.961 49 HG3 ARG 5 HG1 ARG 5 -5.456 -0.707 -1.321 50 HD2 ARG 5 HD2 ARG 5 -3.017 -1.285 -1.441 51 HD3 ARG 5 HD1 ARG 5 -3.486 -2.723 -2.352 52 HE ARG 5 HE ARG 5 -3.608 0.041 -3.261 53 HH11 ARG 5 HH11 ARG 5 -4.352 -3.314 -3.893 54 HH12 ARG 5 HH12 ARG 5 -4.548 -3.075 -5.595 55 HH21 ARG 5 HH21 ARG 5 -3.871 0.351 -5.499 56 HH22 ARG 5 HH22 ARG 5 -4.277 -0.998 -6.507 57 H HIS 6 HN HIS 6 -4.950 0.441 2.731 58 HA HIS 6 HA HIS 6 -6.535 -1.079 4.501 59 HB2 HIS 6 HB2 HIS 6 -4.518 -2.336 4.919 60 HB3 HIS 6 HB1 HIS 6 -3.573 -0.857 5.147 61 HD1 HIS 6 HD1 HIS 6 -4.185 -3.361 7.177 62 HD2 HIS 6 HD2 HIS 6 -5.652 0.520 7.394 63 HE1 HIS 6 HE1 HIS 6 -4.802 -3.007 9.588 64 HE2 HIS 6 HE2 HIS 6 -5.611 -0.626 9.709 Start of MODEL 12 1 H1 HIS 1 HT1 HIS 1 7.483 1.714 -4.729 2 H2 HIS 1 HT2 HIS 1 6.819 2.944 -3.733 3 H3 HIS 1 HT3 HIS 1 6.623 3.017 -5.436 4 HA HIS 1 HA HIS 1 4.611 2.296 -4.639 5 HB2 HIS 1 HB2 HIS 1 6.427 0.211 -5.769 6 HB3 HIS 1 HB1 HIS 1 4.811 -0.275 -5.267 7 HD1 HIS 1 HD1 HIS 1 3.398 2.400 -6.219 8 HD2 HIS 1 HD2 HIS 1 5.962 0.041 -8.483 9 HE1 HIS 1 HE1 HIS 1 2.831 2.902 -8.618 10 HE2 HIS 1 HE2 HIS 1 4.334 1.395 -9.967 11 H ARG 2 HN ARG 2 3.845 2.222 -2.623 12 HA ARG 2 HA ARG 2 4.178 -0.143 -1.047 13 HB2 ARG 2 HB2 ARG 2 6.243 1.112 -0.475 14 HB3 ARG 2 HB1 ARG 2 5.248 2.450 0.081 15 HG2 ARG 2 HG2 ARG 2 4.535 1.323 1.959 16 HG3 ARG 2 HG1 ARG 2 4.851 -0.269 1.248 17 HD2 ARG 2 HD2 ARG 2 6.501 0.148 2.935 18 HD3 ARG 2 HD1 ARG 2 7.284 0.239 1.358 19 HE ARG 2 HE ARG 2 7.774 2.428 1.777 20 HH11 ARG 2 HH11 ARG 2 5.242 1.423 3.958 21 HH12 ARG 2 HH12 ARG 2 5.267 2.897 4.866 22 HH21 ARG 2 HH21 ARG 2 7.808 4.368 2.970 23 HH22 ARG 2 HH22 ARG 2 6.724 4.569 4.306 24 H PHE 3 HN PHE 3 1.978 1.157 -2.221 25 HA PHE 3 HA PHE 3 0.576 2.616 -0.188 26 HB2 PHE 3 HB2 PHE 3 -1.307 2.407 -1.906 27 HB3 PHE 3 HB1 PHE 3 0.121 3.329 -2.377 28 HD1 PHE 3 HD1 PHE 3 1.593 2.537 -4.100 29 HD2 PHE 3 HD2 PHE 3 -1.790 0.245 -2.913 30 HE1 PHE 3 HE1 PHE 3 1.831 1.148 -6.116 31 HE2 PHE 3 HE2 PHE 3 -1.556 -1.151 -4.923 32 HZ PHE 3 HZ PHE 3 0.257 -0.700 -6.529 33 H LEU 4 HN LEU 4 0.373 1.186 1.540 34 HA LEU 4 HA LEU 4 -0.590 -1.450 1.316 35 HB2 LEU 4 HB2 LEU 4 -0.620 0.418 3.672 36 HB3 LEU 4 HB1 LEU 4 -0.951 -1.303 3.752 37 HG LEU 4 HG LEU 4 1.485 -1.267 2.510 38 HD11 LEU 4 HD11 LEU 4 2.794 0.446 3.105 39 HD12 LEU 4 HD12 LEU 4 2.040 0.615 4.691 40 HD13 LEU 4 HD13 LEU 4 1.263 1.305 3.266 41 HD21 LEU 4 HD21 LEU 4 0.774 -2.690 4.393 42 HD22 LEU 4 HD22 LEU 4 1.006 -1.327 5.488 43 HD23 LEU 4 HD23 LEU 4 2.386 -2.015 4.633 44 H ARG 5 HN ARG 5 -2.586 -1.957 0.590 45 HA ARG 5 HA ARG 5 -4.790 -0.178 0.812 46 HB2 ARG 5 HB2 ARG 5 -4.306 -2.884 -0.222 47 HB3 ARG 5 HB1 ARG 5 -5.949 -2.556 0.312 48 HG2 ARG 5 HG2 ARG 5 -5.933 -1.986 -1.930 49 HG3 ARG 5 HG1 ARG 5 -5.769 -0.461 -1.091 50 HD2 ARG 5 HD2 ARG 5 -3.204 -0.967 -1.338 51 HD3 ARG 5 HD1 ARG 5 -3.763 -1.957 -2.690 52 HE ARG 5 HE ARG 5 -3.746 0.925 -2.527 53 HH11 ARG 5 HH11 ARG 5 -5.088 -1.868 -4.135 54 HH12 ARG 5 HH12 ARG 5 -5.510 -0.994 -5.569 55 HH21 ARG 5 HH21 ARG 5 -4.300 2.074 -4.413 56 HH22 ARG 5 HH22 ARG 5 -5.063 1.243 -5.727 57 H HIS 6 HN HIS 6 -5.051 0.342 2.955 58 HA HIS 6 HA HIS 6 -6.556 -1.405 4.587 59 HB2 HIS 6 HB2 HIS 6 -4.450 -2.566 4.886 60 HB3 HIS 6 HB1 HIS 6 -3.617 -1.054 5.281 61 HD1 HIS 6 HD1 HIS 6 -4.118 -3.804 7.028 62 HD2 HIS 6 HD2 HIS 6 -5.772 -0.039 7.619 63 HE1 HIS 6 HE1 HIS 6 -4.777 -3.731 9.452 64 HE2 HIS 6 HE2 HIS 6 -5.850 -1.474 9.766 Start of MODEL 13 1 H1 HIS 1 HT1 HIS 1 6.873 3.190 -3.781 2 H2 HIS 1 HT2 HIS 1 6.593 2.622 -5.376 3 H3 HIS 1 HT3 HIS 1 6.753 1.507 -4.082 4 HA HIS 1 HA HIS 1 4.622 3.519 -4.340 5 HB2 HIS 1 HB2 HIS 1 5.023 0.926 -5.564 6 HB3 HIS 1 HB1 HIS 1 3.600 0.907 -4.528 7 HD1 HIS 1 HD1 HIS 1 2.573 3.773 -5.073 8 HD2 HIS 1 HD2 HIS 1 3.845 1.129 -8.015 9 HE1 HIS 1 HE1 HIS 1 1.454 4.536 -7.192 10 HE2 HIS 1 HE2 HIS 1 2.308 2.974 -8.975 11 H ARG 2 HN ARG 2 4.825 0.217 -3.060 12 HA ARG 2 HA ARG 2 4.275 -0.661 -1.034 13 HB2 ARG 2 HB2 ARG 2 6.366 0.693 -0.506 14 HB3 ARG 2 HB1 ARG 2 5.289 1.919 0.148 15 HG2 ARG 2 HG2 ARG 2 4.876 0.750 2.016 16 HG3 ARG 2 HG1 ARG 2 4.824 -0.800 1.158 17 HD2 ARG 2 HD2 ARG 2 7.193 -0.969 1.156 18 HD3 ARG 2 HD1 ARG 2 7.382 0.699 1.695 19 HE ARG 2 HE ARG 2 6.834 -1.607 3.329 20 HH11 ARG 2 HH11 ARG 2 6.625 1.871 3.108 21 HH12 ARG 2 HH12 ARG 2 6.584 2.101 4.824 22 HH21 ARG 2 HH21 ARG 2 6.780 -1.304 5.585 23 HH22 ARG 2 HH22 ARG 2 6.672 0.300 6.230 24 H PHE 3 HN PHE 3 2.143 0.576 -2.339 25 HA PHE 3 HA PHE 3 0.737 2.245 -0.477 26 HB2 PHE 3 HB2 PHE 3 -1.118 1.932 -2.205 27 HB3 PHE 3 HB1 PHE 3 0.345 2.763 -2.735 28 HD1 PHE 3 HD1 PHE 3 -1.660 -0.294 -3.015 29 HD2 PHE 3 HD2 PHE 3 1.820 1.763 -4.346 30 HE1 PHE 3 HE1 PHE 3 -1.442 -1.879 -4.882 31 HE2 PHE 3 HE2 PHE 3 2.043 0.181 -6.216 32 HZ PHE 3 HZ PHE 3 0.411 -1.643 -6.486 33 H LEU 4 HN LEU 4 0.470 0.985 1.366 34 HA LEU 4 HA LEU 4 -0.574 -1.636 1.353 35 HB2 LEU 4 HB2 LEU 4 -0.541 0.412 3.553 36 HB3 LEU 4 HB1 LEU 4 -0.907 -1.291 3.765 37 HG LEU 4 HG LEU 4 1.519 -1.417 2.527 38 HD11 LEU 4 HD11 LEU 4 1.339 1.232 3.095 39 HD12 LEU 4 HD12 LEU 4 2.843 0.335 2.894 40 HD13 LEU 4 HD13 LEU 4 2.193 0.616 4.509 41 HD21 LEU 4 HD21 LEU 4 0.556 -1.582 5.313 42 HD22 LEU 4 HD22 LEU 4 2.301 -1.450 5.096 43 HD23 LEU 4 HD23 LEU 4 1.416 -2.772 4.336 44 H ARG 5 HN ARG 5 -2.594 -2.158 0.723 45 HA ARG 5 HA ARG 5 -4.730 -0.293 0.722 46 HB2 ARG 5 HB2 ARG 5 -4.357 -3.142 0.089 47 HB3 ARG 5 HB1 ARG 5 -5.985 -2.659 0.545 48 HG2 ARG 5 HG2 ARG 5 -5.948 -2.415 -1.746 49 HG3 ARG 5 HG1 ARG 5 -5.663 -0.795 -1.148 50 HD2 ARG 5 HD2 ARG 5 -3.146 -1.522 -1.304 51 HD3 ARG 5 HD1 ARG 5 -3.786 -2.664 -2.490 52 HE ARG 5 HE ARG 5 -3.557 0.199 -2.773 53 HH11 ARG 5 HH11 ARG 5 -5.110 -2.704 -3.937 54 HH12 ARG 5 HH12 ARG 5 -5.484 -2.030 -5.487 55 HH21 ARG 5 HH21 ARG 5 -4.051 1.085 -4.811 56 HH22 ARG 5 HH22 ARG 5 -4.883 0.120 -5.984 57 H HIS 6 HN HIS 6 -4.958 0.524 2.776 58 HA HIS 6 HA HIS 6 -6.524 -0.909 4.632 59 HB2 HIS 6 HB2 HIS 6 -4.489 -2.141 5.079 60 HB3 HIS 6 HB1 HIS 6 -3.559 -0.645 5.254 61 HD1 HIS 6 HD1 HIS 6 -4.184 -3.091 7.368 62 HD2 HIS 6 HD2 HIS 6 -5.619 0.807 7.450 63 HE1 HIS 6 HE1 HIS 6 -4.798 -2.649 9.765 64 HE2 HIS 6 HE2 HIS 6 -5.580 -0.255 9.804 Start of MODEL 14 1 H1 HIS 1 HT1 HIS 1 6.434 1.398 -4.594 2 H2 HIS 1 HT2 HIS 1 7.142 2.544 -3.530 3 H3 HIS 1 HT3 HIS 1 6.769 2.986 -5.147 4 HA HIS 1 HA HIS 1 5.130 3.916 -3.838 5 HB2 HIS 1 HB2 HIS 1 4.654 2.012 -5.815 6 HB3 HIS 1 HB1 HIS 1 3.515 1.593 -4.540 7 HD1 HIS 1 HD1 HIS 1 2.264 3.995 -3.601 8 HD2 HIS 1 HD2 HIS 1 3.526 3.729 -7.551 9 HE1 HIS 1 HE1 HIS 1 0.946 5.737 -4.847 10 HE2 HIS 1 HE2 HIS 1 1.788 5.615 -7.218 11 H ARG 2 HN ARG 2 4.588 0.432 -3.323 12 HA ARG 2 HA ARG 2 4.055 -0.771 -1.468 13 HB2 ARG 2 HB2 ARG 2 6.226 0.035 -0.654 14 HB3 ARG 2 HB1 ARG 2 5.454 1.481 -0.017 15 HG2 ARG 2 HG2 ARG 2 4.486 0.368 1.732 16 HG3 ARG 2 HG1 ARG 2 4.471 -1.184 0.879 17 HD2 ARG 2 HD2 ARG 2 7.176 -0.352 1.178 18 HD3 ARG 2 HD1 ARG 2 6.379 -0.194 2.742 19 HE ARG 2 HE ARG 2 7.005 -2.630 1.352 20 HH11 ARG 2 HH11 ARG 2 4.927 -1.148 3.732 21 HH12 ARG 2 HH12 ARG 2 4.570 -2.641 4.533 22 HH21 ARG 2 HH21 ARG 2 6.536 -4.595 2.403 23 HH22 ARG 2 HH22 ARG 2 5.484 -4.598 3.779 24 H PHE 3 HN PHE 3 1.960 0.595 -2.432 25 HA PHE 3 HA PHE 3 0.725 2.196 -0.397 26 HB2 PHE 3 HB2 PHE 3 -1.233 2.048 -2.035 27 HB3 PHE 3 HB1 PHE 3 0.225 2.872 -2.586 28 HD1 PHE 3 HD1 PHE 3 -1.878 -0.108 -2.957 29 HD2 PHE 3 HD2 PHE 3 1.580 1.950 -4.335 30 HE1 PHE 3 HE1 PHE 3 -1.801 -1.570 -4.933 31 HE2 PHE 3 HE2 PHE 3 1.665 0.492 -6.314 32 HZ PHE 3 HZ PHE 3 -0.027 -1.271 -6.616 33 H LEU 4 HN LEU 4 0.507 0.838 1.378 34 HA LEU 4 HA LEU 4 -0.594 -1.748 1.306 35 HB2 LEU 4 HB2 LEU 4 -0.555 0.216 3.587 36 HB3 LEU 4 HB1 LEU 4 -0.852 -1.506 3.724 37 HG LEU 4 HG LEU 4 1.540 -1.573 2.497 38 HD11 LEU 4 HD11 LEU 4 2.683 0.312 2.564 39 HD12 LEU 4 HD12 LEU 4 2.429 0.450 4.304 40 HD13 LEU 4 HD13 LEU 4 1.252 1.134 3.183 41 HD21 LEU 4 HD21 LEU 4 2.296 -2.451 4.445 42 HD22 LEU 4 HD22 LEU 4 0.584 -2.373 4.863 43 HD23 LEU 4 HD23 LEU 4 1.685 -1.111 5.415 44 H ARG 5 HN ARG 5 -2.629 -2.274 0.762 45 HA ARG 5 HA ARG 5 -4.747 -0.410 0.715 46 HB2 ARG 5 HB2 ARG 5 -4.428 -3.320 0.321 47 HB3 ARG 5 HB1 ARG 5 -6.043 -2.734 0.687 48 HG2 ARG 5 HG2 ARG 5 -5.967 -2.686 -1.607 49 HG3 ARG 5 HG1 ARG 5 -5.582 -1.038 -1.159 50 HD2 ARG 5 HD2 ARG 5 -3.153 -1.679 -1.289 51 HD3 ARG 5 HD1 ARG 5 -3.682 -3.186 -2.041 52 HE ARG 5 HE ARG 5 -3.775 -0.520 -3.208 53 HH11 ARG 5 HH11 ARG 5 -4.625 -3.898 -3.486 54 HH12 ARG 5 HH12 ARG 5 -4.879 -3.818 -5.196 55 HH21 ARG 5 HH21 ARG 5 -4.114 -0.419 -5.455 56 HH22 ARG 5 HH22 ARG 5 -4.591 -1.846 -6.313 57 H HIS 6 HN HIS 6 -4.923 0.546 2.716 58 HA HIS 6 HA HIS 6 -6.469 -0.738 4.694 59 HB2 HIS 6 HB2 HIS 6 -4.456 -1.977 5.186 60 HB3 HIS 6 HB1 HIS 6 -3.484 -0.497 5.222 61 HD1 HIS 6 HD1 HIS 6 -4.072 -2.753 7.532 62 HD2 HIS 6 HD2 HIS 6 -5.470 1.155 7.363 63 HE1 HIS 6 HE1 HIS 6 -4.607 -2.126 9.907 64 HE2 HIS 6 HE2 HIS 6 -5.362 0.274 9.789 Start of MODEL 15 1 H1 HIS 1 HT1 HIS 1 6.351 2.670 -5.309 2 H2 HIS 1 HT2 HIS 1 6.801 1.945 -3.821 3 H3 HIS 1 HT3 HIS 1 5.656 3.224 -3.844 4 HA HIS 1 HA HIS 1 4.053 1.930 -4.854 5 HB2 HIS 1 HB2 HIS 1 6.284 -0.080 -5.237 6 HB3 HIS 1 HB1 HIS 1 4.591 -0.391 -5.606 7 HD1 HIS 1 HD1 HIS 1 3.616 1.674 -7.324 8 HD2 HIS 1 HD2 HIS 1 7.628 0.603 -7.465 9 HE1 HIS 1 HE1 HIS 1 4.444 2.462 -9.564 10 HE2 HIS 1 HE2 HIS 1 6.854 1.734 -9.658 11 H ARG 2 HN ARG 2 4.855 2.462 -2.199 12 HA ARG 2 HA ARG 2 4.375 -0.095 -0.832 13 HB2 ARG 2 HB2 ARG 2 6.400 1.153 -0.156 14 HB3 ARG 2 HB1 ARG 2 5.388 2.512 0.314 15 HG2 ARG 2 HG2 ARG 2 4.618 1.476 2.193 16 HG3 ARG 2 HG1 ARG 2 4.818 -0.148 1.514 17 HD2 ARG 2 HD2 ARG 2 6.995 -0.285 2.141 18 HD3 ARG 2 HD1 ARG 2 7.283 1.440 1.919 19 HE ARG 2 HE ARG 2 6.449 0.113 4.332 20 HH11 ARG 2 HH11 ARG 2 6.524 3.145 2.605 21 HH12 ARG 2 HH12 ARG 2 6.381 4.107 4.037 22 HH21 ARG 2 HH21 ARG 2 6.261 1.377 6.216 23 HH22 ARG 2 HH22 ARG 2 6.231 3.104 6.087 24 H PHE 3 HN PHE 3 2.227 1.188 -2.123 25 HA PHE 3 HA PHE 3 0.719 2.640 -0.160 26 HB2 PHE 3 HB2 PHE 3 -1.078 2.432 -1.958 27 HB3 PHE 3 HB1 PHE 3 0.373 3.342 -2.380 28 HD1 PHE 3 HD1 PHE 3 -1.559 0.292 -2.982 29 HD2 PHE 3 HD2 PHE 3 1.930 2.499 -4.014 30 HE1 PHE 3 HE1 PHE 3 -1.257 -1.123 -4.971 31 HE2 PHE 3 HE2 PHE 3 2.238 1.086 -6.005 32 HZ PHE 3 HZ PHE 3 0.643 -0.727 -6.486 33 H LEU 4 HN LEU 4 0.455 1.202 1.553 34 HA LEU 4 HA LEU 4 -0.498 -1.438 1.254 35 HB2 LEU 4 HB2 LEU 4 -0.530 0.385 3.643 36 HB3 LEU 4 HB1 LEU 4 -0.898 -1.330 3.691 37 HG LEU 4 HG LEU 4 1.558 -1.291 2.462 38 HD11 LEU 4 HD11 LEU 4 1.898 1.042 2.822 39 HD12 LEU 4 HD12 LEU 4 2.969 0.143 3.896 40 HD13 LEU 4 HD13 LEU 4 1.500 0.886 4.533 41 HD21 LEU 4 HD21 LEU 4 0.594 -1.789 5.231 42 HD22 LEU 4 HD22 LEU 4 2.334 -1.763 4.942 43 HD23 LEU 4 HD23 LEU 4 1.311 -2.902 4.065 44 H ARG 5 HN ARG 5 -2.486 -1.912 0.485 45 HA ARG 5 HA ARG 5 -4.679 -0.122 0.701 46 HB2 ARG 5 HB2 ARG 5 -4.201 -2.821 -0.355 47 HB3 ARG 5 HB1 ARG 5 -5.850 -2.481 0.153 48 HG2 ARG 5 HG2 ARG 5 -5.778 -1.894 -2.086 49 HG3 ARG 5 HG1 ARG 5 -5.633 -0.379 -1.225 50 HD2 ARG 5 HD2 ARG 5 -3.046 -0.980 -1.427 51 HD3 ARG 5 HD1 ARG 5 -3.642 -1.813 -2.867 52 HE ARG 5 HE ARG 5 -3.417 1.017 -2.477 53 HH11 ARG 5 HH11 ARG 5 -5.150 -1.480 -4.192 54 HH12 ARG 5 HH12 ARG 5 -5.600 -0.441 -5.502 55 HH21 ARG 5 HH21 ARG 5 -4.009 2.385 -4.199 56 HH22 ARG 5 HH22 ARG 5 -4.953 1.753 -5.507 57 H HIS 6 HN HIS 6 -4.971 0.375 2.846 58 HA HIS 6 HA HIS 6 -6.515 -1.379 4.434 59 HB2 HIS 6 HB2 HIS 6 -4.422 -2.558 4.752 60 HB3 HIS 6 HB1 HIS 6 -3.584 -1.058 5.176 61 HD1 HIS 6 HD1 HIS 6 -4.135 -3.824 6.883 62 HD2 HIS 6 HD2 HIS 6 -5.764 -0.052 7.494 63 HE1 HIS 6 HE1 HIS 6 -4.830 -3.774 9.298 64 HE2 HIS 6 HE2 HIS 6 -5.729 -1.450 9.666 Start of MODEL 16 1 H1 HIS 1 HT1 HIS 1 7.065 2.426 -5.588 2 H2 HIS 1 HT2 HIS 1 6.585 0.780 -5.520 3 H3 HIS 1 HT3 HIS 1 7.470 1.473 -4.223 4 HA HIS 1 HA HIS 1 5.583 3.068 -3.989 5 HB2 HIS 1 HB2 HIS 1 4.665 1.262 -6.127 6 HB3 HIS 1 HB1 HIS 1 3.484 1.539 -4.852 7 HD1 HIS 1 HD1 HIS 1 4.155 4.534 -4.304 8 HD2 HIS 1 HD2 HIS 1 3.585 2.867 -8.067 9 HE1 HIS 1 HE1 HIS 1 3.499 6.449 -5.795 10 HE2 HIS 1 HE2 HIS 1 3.080 5.403 -8.048 11 H ARG 2 HN ARG 2 4.218 2.660 -2.216 12 HA ARG 2 HA ARG 2 4.133 -0.056 -1.154 13 HB2 ARG 2 HB2 ARG 2 6.187 0.937 -0.229 14 HB3 ARG 2 HB1 ARG 2 5.247 2.278 0.410 15 HG2 ARG 2 HG2 ARG 2 4.316 1.016 2.081 16 HG3 ARG 2 HG1 ARG 2 4.515 -0.504 1.191 17 HD2 ARG 2 HD2 ARG 2 6.637 -0.801 1.917 18 HD3 ARG 2 HD1 ARG 2 6.999 0.924 1.902 19 HE ARG 2 HE ARG 2 5.174 0.181 3.982 20 HH11 ARG 2 HH11 ARG 2 8.546 0.380 3.103 21 HH12 ARG 2 HH12 ARG 2 9.096 0.480 4.742 22 HH21 ARG 2 HH21 ARG 2 5.896 0.312 6.138 23 HH22 ARG 2 HH22 ARG 2 7.593 0.440 6.465 24 H PHE 3 HN PHE 3 1.981 1.205 -2.204 25 HA PHE 3 HA PHE 3 0.526 2.609 -0.168 26 HB2 PHE 3 HB2 PHE 3 -1.329 2.407 -1.913 27 HB3 PHE 3 HB1 PHE 3 0.094 3.350 -2.356 28 HD1 PHE 3 HD1 PHE 3 -1.778 0.253 -2.951 29 HD2 PHE 3 HD2 PHE 3 1.587 2.600 -4.080 30 HE1 PHE 3 HE1 PHE 3 -1.515 -1.109 -4.981 31 HE2 PHE 3 HE2 PHE 3 1.856 1.241 -6.113 32 HZ PHE 3 HZ PHE 3 0.303 -0.616 -6.566 33 H LEU 4 HN LEU 4 0.330 1.143 1.529 34 HA LEU 4 HA LEU 4 -0.618 -1.498 1.220 35 HB2 LEU 4 HB2 LEU 4 -0.558 0.290 3.636 36 HB3 LEU 4 HB1 LEU 4 -0.932 -1.424 3.676 37 HG LEU 4 HG LEU 4 1.473 -1.370 2.345 38 HD11 LEU 4 HD11 LEU 4 1.797 0.973 2.766 39 HD12 LEU 4 HD12 LEU 4 2.955 0.031 3.705 40 HD13 LEU 4 HD13 LEU 4 1.541 0.731 4.494 41 HD21 LEU 4 HD21 LEU 4 2.419 -2.115 4.554 42 HD22 LEU 4 HD22 LEU 4 0.983 -2.987 4.016 43 HD23 LEU 4 HD23 LEU 4 0.847 -1.749 5.265 44 H ARG 5 HN ARG 5 -2.631 -1.974 0.520 45 HA ARG 5 HA ARG 5 -4.819 -0.201 0.802 46 HB2 ARG 5 HB2 ARG 5 -4.379 -2.939 -0.193 47 HB3 ARG 5 HB1 ARG 5 -6.015 -2.547 0.318 48 HG2 ARG 5 HG2 ARG 5 -5.993 -2.006 -1.922 49 HG3 ARG 5 HG1 ARG 5 -5.715 -0.472 -1.127 50 HD2 ARG 5 HD2 ARG 5 -3.205 -1.107 -1.375 51 HD3 ARG 5 HD1 ARG 5 -3.802 -2.172 -2.649 52 HE ARG 5 HE ARG 5 -3.753 0.735 -2.673 53 HH11 ARG 5 HH11 ARG 5 -4.879 -2.197 -4.209 54 HH12 ARG 5 HH12 ARG 5 -5.166 -1.430 -5.734 55 HH21 ARG 5 HH21 ARG 5 -4.133 1.736 -4.677 56 HH22 ARG 5 HH22 ARG 5 -4.744 0.801 -6.000 57 H HIS 6 HN HIS 6 -5.040 0.330 2.947 58 HA HIS 6 HA HIS 6 -6.534 -1.388 4.613 59 HB2 HIS 6 HB2 HIS 6 -4.447 -2.586 4.880 60 HB3 HIS 6 HB1 HIS 6 -3.574 -1.090 5.244 61 HD1 HIS 6 HD1 HIS 6 -4.070 -3.809 7.028 62 HD2 HIS 6 HD2 HIS 6 -5.677 -0.023 7.622 63 HE1 HIS 6 HE1 HIS 6 -4.682 -3.711 9.463 64 HE2 HIS 6 HE2 HIS 6 -5.581 -1.385 9.815 Start of MODEL 17 1 H1 HIS 1 HT1 HIS 1 6.976 2.775 -3.555 2 H2 HIS 1 HT2 HIS 1 6.686 2.950 -5.238 3 H3 HIS 1 HT3 HIS 1 6.654 1.393 -4.516 4 HA HIS 1 HA HIS 1 4.738 3.592 -4.267 5 HB2 HIS 1 HB2 HIS 1 4.940 1.080 -5.662 6 HB3 HIS 1 HB1 HIS 1 3.567 1.035 -4.561 7 HD1 HIS 1 HD1 HIS 1 2.946 4.170 -4.944 8 HD2 HIS 1 HD2 HIS 1 3.340 1.307 -7.930 9 HE1 HIS 1 HE1 HIS 1 1.681 5.080 -6.918 10 HE2 HIS 1 HE2 HIS 1 2.007 3.370 -8.740 11 H ARG 2 HN ARG 2 4.746 0.222 -3.157 12 HA ARG 2 HA ARG 2 4.190 -0.723 -1.164 13 HB2 ARG 2 HB2 ARG 2 6.326 0.325 -0.505 14 HB3 ARG 2 HB1 ARG 2 5.456 1.778 -0.033 15 HG2 ARG 2 HG2 ARG 2 4.578 0.814 1.851 16 HG3 ARG 2 HG1 ARG 2 4.675 -0.826 1.186 17 HD2 ARG 2 HD2 ARG 2 7.314 0.082 1.296 18 HD3 ARG 2 HD1 ARG 2 6.579 0.627 2.803 19 HE ARG 2 HE ARG 2 5.798 -1.954 2.644 20 HH11 ARG 2 HH11 ARG 2 8.909 -0.389 2.406 21 HH12 ARG 2 HH12 ARG 2 9.779 -1.746 3.038 22 HH21 ARG 2 HH21 ARG 2 6.942 -3.741 3.473 23 HH22 ARG 2 HH22 ARG 2 8.663 -3.648 3.643 24 H PHE 3 HN PHE 3 2.074 0.552 -2.358 25 HA PHE 3 HA PHE 3 0.761 2.269 -0.471 26 HB2 PHE 3 HB2 PHE 3 -1.148 1.979 -2.148 27 HB3 PHE 3 HB1 PHE 3 0.314 2.781 -2.719 28 HD1 PHE 3 HD1 PHE 3 -1.748 -0.242 -2.932 29 HD2 PHE 3 HD2 PHE 3 1.731 1.751 -4.362 30 HE1 PHE 3 HE1 PHE 3 -1.602 -1.840 -4.795 31 HE2 PHE 3 HE2 PHE 3 1.881 0.155 -6.228 32 HZ PHE 3 HZ PHE 3 0.213 -1.643 -6.447 33 H LEU 4 HN LEU 4 0.515 1.029 1.389 34 HA LEU 4 HA LEU 4 -0.534 -1.574 1.463 35 HB2 LEU 4 HB2 LEU 4 -0.546 0.566 3.575 36 HB3 LEU 4 HB1 LEU 4 -0.932 -1.122 3.860 37 HG LEU 4 HG LEU 4 1.520 -1.320 2.674 38 HD11 LEU 4 HD11 LEU 4 1.343 1.354 3.144 39 HD12 LEU 4 HD12 LEU 4 2.843 0.441 2.989 40 HD13 LEU 4 HD13 LEU 4 2.178 0.780 4.588 41 HD21 LEU 4 HD21 LEU 4 2.301 -1.346 5.194 42 HD22 LEU 4 HD22 LEU 4 1.244 -2.603 4.550 43 HD23 LEU 4 HD23 LEU 4 0.564 -1.275 5.492 44 H ARG 5 HN ARG 5 -2.529 -2.115 0.762 45 HA ARG 5 HA ARG 5 -4.691 -0.272 0.733 46 HB2 ARG 5 HB2 ARG 5 -4.254 -3.073 0.004 47 HB3 ARG 5 HB1 ARG 5 -5.892 -2.686 0.518 48 HG2 ARG 5 HG2 ARG 5 -5.834 -2.385 -1.796 49 HG3 ARG 5 HG1 ARG 5 -5.789 -0.785 -1.096 50 HD2 ARG 5 HD2 ARG 5 -3.168 -1.237 -1.249 51 HD3 ARG 5 HD1 ARG 5 -3.708 -2.248 -2.594 52 HE ARG 5 HE ARG 5 -3.642 0.609 -2.506 53 HH11 ARG 5 HH11 ARG 5 -5.291 -2.131 -3.902 54 HH12 ARG 5 HH12 ARG 5 -5.831 -1.255 -5.294 55 HH21 ARG 5 HH21 ARG 5 -4.352 1.764 -4.337 56 HH22 ARG 5 HH22 ARG 5 -5.298 0.957 -5.542 57 H HIS 6 HN HIS 6 -4.972 0.508 2.793 58 HA HIS 6 HA HIS 6 -6.545 -0.997 4.595 59 HB2 HIS 6 HB2 HIS 6 -4.470 -2.156 5.068 60 HB3 HIS 6 HB1 HIS 6 -3.610 -0.626 5.297 61 HD1 HIS 6 HD1 HIS 6 -4.206 -3.140 7.347 62 HD2 HIS 6 HD2 HIS 6 -5.779 0.704 7.458 63 HE1 HIS 6 HE1 HIS 6 -4.909 -2.767 9.732 64 HE2 HIS 6 HE2 HIS 6 -5.925 -0.463 9.757 Start of MODEL 18 1 H1 HIS 1 HT1 HIS 1 6.657 1.409 -4.364 2 H2 HIS 1 HT2 HIS 1 7.094 2.815 -3.483 3 H3 HIS 1 HT3 HIS 1 6.787 2.917 -5.168 4 HA HIS 1 HA HIS 1 4.935 3.773 -4.089 5 HB2 HIS 1 HB2 HIS 1 4.916 1.505 -5.761 6 HB3 HIS 1 HB1 HIS 1 3.668 1.219 -4.554 7 HD1 HIS 1 HD1 HIS 1 2.239 3.738 -4.214 8 HD2 HIS 1 HD2 HIS 1 3.774 2.640 -7.916 9 HE1 HIS 1 HE1 HIS 1 0.926 5.058 -5.904 10 HE2 HIS 1 HE2 HIS 1 1.934 4.445 -8.130 11 H ARG 2 HN ARG 2 4.772 0.342 -3.160 12 HA ARG 2 HA ARG 2 4.203 -0.683 -1.211 13 HB2 ARG 2 HB2 ARG 2 6.292 0.538 -0.489 14 HB3 ARG 2 HB1 ARG 2 5.248 1.796 0.158 15 HG2 ARG 2 HG2 ARG 2 4.616 0.555 1.935 16 HG3 ARG 2 HG1 ARG 2 4.667 -0.967 1.028 17 HD2 ARG 2 HD2 ARG 2 7.129 -0.892 1.104 18 HD3 ARG 2 HD1 ARG 2 7.041 0.583 2.065 19 HE ARG 2 HE ARG 2 5.536 -1.362 3.370 20 HH11 ARG 2 HH11 ARG 2 8.866 -0.782 2.503 21 HH12 ARG 2 HH12 ARG 2 9.502 -1.664 3.851 22 HH21 ARG 2 HH21 ARG 2 6.370 -2.522 5.144 23 HH22 ARG 2 HH22 ARG 2 8.085 -2.652 5.350 24 H PHE 3 HN PHE 3 2.075 0.461 -2.420 25 HA PHE 3 HA PHE 3 0.646 2.159 -0.603 26 HB2 PHE 3 HB2 PHE 3 -1.210 1.765 -2.304 27 HB3 PHE 3 HB1 PHE 3 0.237 2.591 -2.881 28 HD1 PHE 3 HD1 PHE 3 -1.753 -0.479 -3.038 29 HD2 PHE 3 HD2 PHE 3 1.721 1.529 -4.453 30 HE1 PHE 3 HE1 PHE 3 -1.539 -2.133 -4.845 31 HE2 PHE 3 HE2 PHE 3 1.942 -0.122 -6.263 32 HZ PHE 3 HZ PHE 3 0.310 -1.955 -6.461 33 H LEU 4 HN LEU 4 0.413 0.948 1.282 34 HA LEU 4 HA LEU 4 -0.616 -1.689 1.319 35 HB2 LEU 4 HB2 LEU 4 -0.569 0.347 3.531 36 HB3 LEU 4 HB1 LEU 4 -0.827 -1.376 3.724 37 HG LEU 4 HG LEU 4 1.550 -1.403 2.444 38 HD11 LEU 4 HD11 LEU 4 2.707 0.476 2.552 39 HD12 LEU 4 HD12 LEU 4 2.330 0.691 4.262 40 HD13 LEU 4 HD13 LEU 4 1.216 1.285 3.031 41 HD21 LEU 4 HD21 LEU 4 2.429 -1.259 4.981 42 HD22 LEU 4 HD22 LEU 4 1.597 -2.665 4.318 43 HD23 LEU 4 HD23 LEU 4 0.703 -1.480 5.269 44 H ARG 5 HN ARG 5 -2.657 -2.175 0.708 45 HA ARG 5 HA ARG 5 -4.773 -0.299 0.762 46 HB2 ARG 5 HB2 ARG 5 -4.446 -3.156 0.153 47 HB3 ARG 5 HB1 ARG 5 -6.056 -2.656 0.654 48 HG2 ARG 5 HG2 ARG 5 -6.062 -2.449 -1.651 49 HG3 ARG 5 HG1 ARG 5 -5.799 -0.822 -1.065 50 HD2 ARG 5 HD2 ARG 5 -3.256 -1.612 -1.261 51 HD3 ARG 5 HD1 ARG 5 -3.970 -2.615 -2.528 52 HE ARG 5 HE ARG 5 -3.561 0.221 -2.593 53 HH11 ARG 5 HH11 ARG 5 -5.520 -2.390 -3.827 54 HH12 ARG 5 HH12 ARG 5 -5.978 -1.535 -5.261 55 HH21 ARG 5 HH21 ARG 5 -4.164 1.348 -4.478 56 HH22 ARG 5 HH22 ARG 5 -5.208 0.587 -5.631 57 H HIS 6 HN HIS 6 -4.934 0.551 2.807 58 HA HIS 6 HA HIS 6 -6.457 -0.848 4.731 59 HB2 HIS 6 HB2 HIS 6 -4.403 -2.060 5.147 60 HB3 HIS 6 HB1 HIS 6 -3.477 -0.555 5.265 61 HD1 HIS 6 HD1 HIS 6 -4.037 -2.961 7.446 62 HD2 HIS 6 HD2 HIS 6 -5.480 0.934 7.485 63 HE1 HIS 6 HE1 HIS 6 -4.587 -2.471 9.849 64 HE2 HIS 6 HE2 HIS 6 -5.370 -0.077 9.860 Start of MODEL 19 1 H1 HIS 1 HT1 HIS 1 7.420 2.589 -4.311 2 H2 HIS 1 HT2 HIS 1 6.868 2.232 -5.897 3 H3 HIS 1 HT3 HIS 1 7.253 0.958 -4.812 4 HA HIS 1 HA HIS 1 5.155 2.941 -4.281 5 HB2 HIS 1 HB2 HIS 1 5.026 0.293 -5.733 6 HB3 HIS 1 HB1 HIS 1 3.610 1.089 -5.055 7 HD1 HIS 1 HD1 HIS 1 3.797 3.896 -5.936 8 HD2 HIS 1 HD2 HIS 1 4.999 0.763 -8.388 9 HE1 HIS 1 HE1 HIS 1 3.712 4.805 -8.279 10 HE2 HIS 1 HE2 HIS 1 4.344 2.861 -9.752 11 H ARG 2 HN ARG 2 3.717 2.226 -2.619 12 HA ARG 2 HA ARG 2 4.080 -0.164 -1.163 13 HB2 ARG 2 HB2 ARG 2 6.196 0.994 -0.545 14 HB3 ARG 2 HB1 ARG 2 5.242 2.295 0.154 15 HG2 ARG 2 HG2 ARG 2 4.645 1.075 1.973 16 HG3 ARG 2 HG1 ARG 2 4.689 -0.463 1.094 17 HD2 ARG 2 HD2 ARG 2 6.489 -0.284 2.765 18 HD3 ARG 2 HD1 ARG 2 7.108 -0.445 1.123 19 HE ARG 2 HE ARG 2 8.014 1.657 1.284 20 HH11 ARG 2 HH11 ARG 2 5.793 1.163 3.930 21 HH12 ARG 2 HH12 ARG 2 6.261 2.610 4.757 22 HH21 ARG 2 HH21 ARG 2 8.634 3.558 2.374 23 HH22 ARG 2 HH22 ARG 2 7.874 3.969 3.875 24 H PHE 3 HN PHE 3 1.887 1.238 -2.193 25 HA PHE 3 HA PHE 3 0.580 2.630 -0.051 26 HB2 PHE 3 HB2 PHE 3 -1.357 2.562 -1.705 27 HB3 PHE 3 HB1 PHE 3 0.084 3.446 -2.207 28 HD1 PHE 3 HD1 PHE 3 -2.007 0.498 -2.785 29 HD2 PHE 3 HD2 PHE 3 1.481 2.617 -3.992 30 HE1 PHE 3 HE1 PHE 3 -1.917 -0.833 -4.852 31 HE2 PHE 3 HE2 PHE 3 1.577 1.288 -6.060 32 HZ PHE 3 HZ PHE 3 -0.124 -0.440 -6.492 33 H LEU 4 HN LEU 4 0.406 1.125 1.608 34 HA LEU 4 HA LEU 4 -0.576 -1.487 1.326 35 HB2 LEU 4 HB2 LEU 4 -0.590 0.347 3.710 36 HB3 LEU 4 HB1 LEU 4 -0.960 -1.367 3.777 37 HG LEU 4 HG LEU 4 1.475 -1.370 2.529 38 HD11 LEU 4 HD11 LEU 4 1.294 1.202 3.354 39 HD12 LEU 4 HD12 LEU 4 2.804 0.324 3.109 40 HD13 LEU 4 HD13 LEU 4 2.110 0.453 4.727 41 HD21 LEU 4 HD21 LEU 4 1.363 -2.912 4.182 42 HD22 LEU 4 HD22 LEU 4 0.494 -1.836 5.276 43 HD23 LEU 4 HD23 LEU 4 2.240 -1.677 5.086 44 H ARG 5 HN ARG 5 -2.568 -1.978 0.568 45 HA ARG 5 HA ARG 5 -4.777 -0.212 0.787 46 HB2 ARG 5 HB2 ARG 5 -4.277 -2.877 -0.288 47 HB3 ARG 5 HB1 ARG 5 -5.906 -2.644 0.335 48 HG2 ARG 5 HG2 ARG 5 -5.852 -2.083 -1.972 49 HG3 ARG 5 HG1 ARG 5 -6.071 -0.628 -1.035 50 HD2 ARG 5 HD2 ARG 5 -3.375 -0.711 -1.211 51 HD3 ARG 5 HD1 ARG 5 -3.836 -1.439 -2.752 52 HE ARG 5 HE ARG 5 -3.977 1.295 -2.086 53 HH11 ARG 5 HH11 ARG 5 -5.789 -1.179 -3.750 54 HH12 ARG 5 HH12 ARG 5 -6.574 -0.062 -4.816 55 HH21 ARG 5 HH21 ARG 5 -5.009 2.765 -3.486 56 HH22 ARG 5 HH22 ARG 5 -6.131 2.175 -4.666 57 H HIS 6 HN HIS 6 -5.051 0.329 2.918 58 HA HIS 6 HA HIS 6 -6.576 -1.384 4.562 59 HB2 HIS 6 HB2 HIS 6 -4.483 -2.568 4.878 60 HB3 HIS 6 HB1 HIS 6 -3.635 -1.063 5.266 61 HD1 HIS 6 HD1 HIS 6 -4.187 -3.796 7.029 62 HD2 HIS 6 HD2 HIS 6 -5.780 0.001 7.584 63 HE1 HIS 6 HE1 HIS 6 -4.864 -3.696 9.448 64 HE2 HIS 6 HE2 HIS 6 -5.872 -1.408 9.748 Start of MODEL 20 1 H1 HIS 1 HT1 HIS 1 7.204 2.509 -3.659 2 H2 HIS 1 HT2 HIS 1 6.791 2.648 -5.319 3 H3 HIS 1 HT3 HIS 1 6.505 1.178 -4.482 4 HA HIS 1 HA HIS 1 5.182 3.771 -4.073 5 HB2 HIS 1 HB2 HIS 1 4.717 1.731 -5.885 6 HB3 HIS 1 HB1 HIS 1 3.602 1.358 -4.576 7 HD1 HIS 1 HD1 HIS 1 2.249 3.744 -3.787 8 HD2 HIS 1 HD2 HIS 1 3.547 3.323 -7.712 9 HE1 HIS 1 HE1 HIS 1 0.868 5.361 -5.128 10 HE2 HIS 1 HE2 HIS 1 1.735 5.155 -7.485 11 H ARG 2 HN ARG 2 4.667 0.348 -3.222 12 HA ARG 2 HA ARG 2 4.154 -0.680 -1.259 13 HB2 ARG 2 HB2 ARG 2 6.272 0.324 -0.495 14 HB3 ARG 2 HB1 ARG 2 5.403 1.771 -0.003 15 HG2 ARG 2 HG2 ARG 2 4.443 0.748 1.816 16 HG3 ARG 2 HG1 ARG 2 4.584 -0.872 1.111 17 HD2 ARG 2 HD2 ARG 2 7.088 -0.608 1.346 18 HD3 ARG 2 HD1 ARG 2 6.761 0.830 2.311 19 HE ARG 2 HE ARG 2 5.360 -1.490 3.243 20 HH11 ARG 2 HH11 ARG 2 8.399 0.224 3.351 21 HH12 ARG 2 HH12 ARG 2 8.864 -0.443 4.880 22 HH21 ARG 2 HH21 ARG 2 5.971 -2.369 5.254 23 HH22 ARG 2 HH22 ARG 2 7.486 -1.915 5.960 24 H PHE 3 HN PHE 3 2.033 0.500 -2.411 25 HA PHE 3 HA PHE 3 0.678 2.241 -0.576 26 HB2 PHE 3 HB2 PHE 3 -1.224 1.852 -2.242 27 HB3 PHE 3 HB1 PHE 3 0.218 2.675 -2.836 28 HD1 PHE 3 HD1 PHE 3 1.667 1.629 -4.437 29 HD2 PHE 3 HD2 PHE 3 -1.770 -0.402 -2.968 30 HE1 PHE 3 HE1 PHE 3 1.866 -0.014 -6.256 31 HE2 PHE 3 HE2 PHE 3 -1.576 -2.052 -4.782 32 HZ PHE 3 HZ PHE 3 0.245 -1.858 -6.430 33 H LEU 4 HN LEU 4 0.453 1.044 1.326 34 HA LEU 4 HA LEU 4 -0.573 -1.577 1.433 35 HB2 LEU 4 HB2 LEU 4 -0.546 0.568 3.539 36 HB3 LEU 4 HB1 LEU 4 -0.927 -1.119 3.832 37 HG LEU 4 HG LEU 4 1.507 -1.300 2.592 38 HD11 LEU 4 HD11 LEU 4 2.099 0.813 4.544 39 HD12 LEU 4 HD12 LEU 4 1.367 1.342 3.029 40 HD13 LEU 4 HD13 LEU 4 2.873 0.426 3.007 41 HD21 LEU 4 HD21 LEU 4 0.432 -2.096 4.932 42 HD22 LEU 4 HD22 LEU 4 1.613 -0.923 5.514 43 HD23 LEU 4 HD23 LEU 4 2.137 -2.285 4.524 44 H ARG 5 HN ARG 5 -2.582 -2.115 0.770 45 HA ARG 5 HA ARG 5 -4.741 -0.265 0.784 46 HB2 ARG 5 HB2 ARG 5 -4.320 -3.070 0.041 47 HB3 ARG 5 HB1 ARG 5 -5.953 -2.667 0.560 48 HG2 ARG 5 HG2 ARG 5 -5.940 -2.343 -1.738 49 HG3 ARG 5 HG1 ARG 5 -5.789 -0.741 -1.053 50 HD2 ARG 5 HD2 ARG 5 -3.204 -1.329 -1.255 51 HD3 ARG 5 HD1 ARG 5 -3.818 -2.338 -2.569 52 HE ARG 5 HE ARG 5 -3.641 0.525 -2.523 53 HH11 ARG 5 HH11 ARG 5 -5.328 -2.200 -3.903 54 HH12 ARG 5 HH12 ARG 5 -5.819 -1.337 -5.321 55 HH21 ARG 5 HH21 ARG 5 -4.286 1.663 -4.388 56 HH22 ARG 5 HH22 ARG 5 -5.227 0.856 -5.598 57 H HIS 6 HN HIS 6 -4.987 0.500 2.851 58 HA HIS 6 HA HIS 6 -6.525 -1.019 4.674 59 HB2 HIS 6 HB2 HIS 6 -4.433 -2.171 5.098 60 HB3 HIS 6 HB1 HIS 6 -3.579 -0.637 5.323 61 HD1 HIS 6 HD1 HIS 6 -4.138 -3.175 7.362 62 HD2 HIS 6 HD2 HIS 6 -5.702 0.671 7.531 63 HE1 HIS 6 HE1 HIS 6 -4.799 -2.821 9.762 64 HE2 HIS 6 HE2 HIS 6 -5.803 -0.512 9.826
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