NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
628618 | 6cxn | 30446 | 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 -0.536 -9.314 1.119 2 H2 HIS 1 HT2 HIS 1 -0.422 -7.721 0.490 3 H3 HIS 1 HT3 HIS 1 -1.523 -8.068 1.760 4 HA HIS 1 HA HIS 1 0.442 -8.741 3.099 5 HB2 HIS 1 HB2 HIS 1 1.840 -7.171 0.921 6 HB3 HIS 1 HB1 HIS 1 2.587 -7.845 2.366 7 HD1 HIS 1 HD1 HIS 1 2.700 -10.509 2.470 8 HD2 HIS 1 HD2 HIS 1 1.680 -8.881 -1.215 9 HE1 HIS 1 HE1 HIS 1 3.030 -12.362 0.802 10 HE2 HIS 1 HE2 HIS 1 2.320 -11.379 -1.407 11 H ARG 2 HN ARG 2 0.489 -5.697 1.234 12 HA ARG 2 HA ARG 2 -0.451 -4.283 3.626 13 HB2 ARG 2 HB2 ARG 2 2.156 -4.242 3.106 14 HB3 ARG 2 HB1 ARG 2 1.666 -2.981 1.983 15 HG2 ARG 2 HG2 ARG 2 1.618 -1.516 3.636 16 HG3 ARG 2 HG1 ARG 2 0.390 -2.476 4.464 17 HD2 ARG 2 HD2 ARG 2 2.064 -3.753 5.604 18 HD3 ARG 2 HD1 ARG 2 3.349 -3.016 4.648 19 HE ARG 2 HE ARG 2 2.206 -0.892 5.859 20 HH11 ARG 2 HH11 ARG 2 3.413 -3.939 7.060 21 HH12 ARG 2 HH12 ARG 2 3.858 -3.295 8.605 22 HH21 ARG 2 HH21 ARG 2 2.790 -0.045 7.890 23 HH22 ARG 2 HH22 ARG 2 3.504 -1.086 9.077 24 H PHE 3 HN PHE 3 -0.793 -1.843 2.959 25 HA PHE 3 HA PHE 3 -2.683 -1.913 0.785 26 HB2 PHE 3 HB2 PHE 3 -2.547 -0.530 3.171 27 HB3 PHE 3 HB1 PHE 3 -2.189 0.698 1.954 28 HD1 PHE 3 HD1 PHE 3 -4.422 -2.193 1.409 29 HD2 PHE 3 HD2 PHE 3 -4.155 1.983 2.193 30 HE1 PHE 3 HE1 PHE 3 -6.824 -1.954 0.937 31 HE2 PHE 3 HE2 PHE 3 -6.557 2.228 1.720 32 HZ PHE 3 HZ PHE 3 -7.894 0.258 1.092 33 H LEU 4 HN LEU 4 -2.766 0.048 -0.699 34 HA LEU 4 HA LEU 4 -0.182 0.226 -2.006 35 HB2 LEU 4 HB2 LEU 4 -2.716 1.418 -3.059 36 HB3 LEU 4 HB1 LEU 4 -1.314 0.857 -3.951 37 HG LEU 4 HG LEU 4 -2.014 -1.480 -2.944 38 HD11 LEU 4 HD11 LEU 4 -4.137 0.200 -2.114 39 HD12 LEU 4 HD12 LEU 4 -3.936 -1.533 -1.873 40 HD13 LEU 4 HD13 LEU 4 -4.763 -0.935 -3.311 41 HD21 LEU 4 HD21 LEU 4 -2.671 -1.992 -5.042 42 HD22 LEU 4 HD22 LEU 4 -2.123 -0.352 -5.390 43 HD23 LEU 4 HD23 LEU 4 -3.836 -0.670 -5.115 44 H ARG 5 HN ARG 5 0.759 2.207 -2.674 45 HA ARG 5 HA ARG 5 -0.300 4.664 -1.515 46 HB2 ARG 5 HB2 ARG 5 1.374 3.407 0.062 47 HB3 ARG 5 HB1 ARG 5 2.593 4.060 -1.040 48 HG2 ARG 5 HG2 ARG 5 0.586 5.976 -0.041 49 HG3 ARG 5 HG1 ARG 5 1.721 5.340 1.149 50 HD2 ARG 5 HD2 ARG 5 3.497 6.389 0.216 51 HD3 ARG 5 HD1 ARG 5 2.878 6.201 -1.424 52 HE ARG 5 HE ARG 5 1.323 8.060 0.057 53 HH11 ARG 5 HH11 ARG 5 4.353 7.716 -1.639 54 HH12 ARG 5 HH12 ARG 5 4.476 9.401 -2.017 55 HH21 ARG 5 HH21 ARG 5 1.483 10.277 -0.439 56 HH22 ARG 5 HH22 ARG 5 2.848 10.856 -1.336 57 H HIS 6 HN HIS 6 0.099 6.424 -2.739 58 HA HIS 6 HA HIS 6 2.299 6.512 -4.598 59 HB2 HIS 6 HB2 HIS 6 0.933 6.773 -6.611 60 HB3 HIS 6 HB1 HIS 6 0.649 5.194 -5.864 61 HD1 HIS 6 HD1 HIS 6 -1.575 5.595 -7.502 62 HD2 HIS 6 HD2 HIS 6 -1.366 7.690 -3.920 63 HE1 HIS 6 HE1 HIS 6 -3.933 6.312 -7.004 64 HE2 HIS 6 HE2 HIS 6 -3.795 7.505 -4.789 Start of MODEL 2 1 H1 HIS 1 HT1 HIS 1 1.066 -8.367 1.403 2 H2 HIS 1 HT2 HIS 1 0.431 -9.754 2.190 3 H3 HIS 1 HT3 HIS 1 1.312 -8.584 3.086 4 HA HIS 1 HA HIS 1 -1.174 -7.965 1.656 5 HB2 HIS 1 HB2 HIS 1 -2.231 -8.187 3.935 6 HB3 HIS 1 HB1 HIS 1 -1.728 -9.709 3.206 7 HD1 HIS 1 HD1 HIS 1 0.788 -10.504 4.079 8 HD2 HIS 1 HD2 HIS 1 -1.387 -7.906 6.486 9 HE1 HIS 1 HE1 HIS 1 1.813 -10.690 6.367 10 HE2 HIS 1 HE2 HIS 1 0.425 -9.175 7.826 11 H ARG 2 HN ARG 2 -0.370 -5.911 1.165 12 HA ARG 2 HA ARG 2 -0.157 -4.126 3.484 13 HB2 ARG 2 HB2 ARG 2 1.856 -4.589 1.373 14 HB3 ARG 2 HB1 ARG 2 1.532 -2.902 1.746 15 HG2 ARG 2 HG2 ARG 2 2.103 -4.860 3.932 16 HG3 ARG 2 HG1 ARG 2 3.415 -4.128 3.006 17 HD2 ARG 2 HD2 ARG 2 3.201 -2.170 4.060 18 HD3 ARG 2 HD1 ARG 2 1.446 -2.180 3.895 19 HE ARG 2 HE ARG 2 2.107 -4.026 5.867 20 HH11 ARG 2 HH11 ARG 2 2.324 -0.582 5.347 21 HH12 ARG 2 HH12 ARG 2 2.206 -0.194 7.031 22 HH21 ARG 2 HH21 ARG 2 1.952 -3.518 8.082 23 HH22 ARG 2 HH22 ARG 2 1.996 -1.861 8.584 24 H PHE 3 HN PHE 3 -0.136 -1.738 2.581 25 HA PHE 3 HA PHE 3 -2.537 -1.527 0.957 26 HB2 PHE 3 HB2 PHE 3 -1.662 -0.169 3.199 27 HB3 PHE 3 HB1 PHE 3 -1.395 0.975 1.881 28 HD1 PHE 3 HD1 PHE 3 -4.119 -1.507 1.882 29 HD2 PHE 3 HD2 PHE 3 -3.033 2.553 2.565 30 HE1 PHE 3 HE1 PHE 3 -6.497 -0.882 1.936 31 HE2 PHE 3 HE2 PHE 3 -5.410 3.183 2.618 32 HZ PHE 3 HZ PHE 3 -7.145 1.465 2.304 33 H LEU 4 HN LEU 4 -2.628 0.412 -0.550 34 HA LEU 4 HA LEU 4 -0.506 0.084 -2.467 35 HB2 LEU 4 HB2 LEU 4 -2.865 1.924 -2.716 36 HB3 LEU 4 HB1 LEU 4 -1.900 1.226 -4.003 37 HG LEU 4 HG LEU 4 -2.799 -1.043 -2.951 38 HD11 LEU 4 HD11 LEU 4 -4.175 -0.573 -1.254 39 HD12 LEU 4 HD12 LEU 4 -5.353 -0.307 -2.539 40 HD13 LEU 4 HD13 LEU 4 -4.502 1.063 -1.823 41 HD21 LEU 4 HD21 LEU 4 -4.852 0.319 -4.572 42 HD22 LEU 4 HD22 LEU 4 -4.022 -1.213 -4.842 43 HD23 LEU 4 HD23 LEU 4 -3.221 0.306 -5.244 44 H ARG 5 HN ARG 5 0.619 1.867 -3.466 45 HA ARG 5 HA ARG 5 1.235 3.971 -1.523 46 HB2 ARG 5 HB2 ARG 5 2.988 2.405 -2.656 47 HB3 ARG 5 HB1 ARG 5 2.797 3.488 -4.040 48 HG2 ARG 5 HG2 ARG 5 3.250 4.823 -1.460 49 HG3 ARG 5 HG1 ARG 5 4.592 3.841 -2.051 50 HD2 ARG 5 HD2 ARG 5 4.723 5.076 -4.070 51 HD3 ARG 5 HD1 ARG 5 3.184 5.878 -3.760 52 HE ARG 5 HE ARG 5 4.295 7.416 -2.494 53 HH11 ARG 5 HH11 ARG 5 6.327 4.600 -2.846 54 HH12 ARG 5 HH12 ARG 5 7.694 5.336 -2.080 55 HH21 ARG 5 HH21 ARG 5 6.093 8.386 -1.486 56 HH22 ARG 5 HH22 ARG 5 7.561 7.486 -1.307 57 H HIS 6 HN HIS 6 1.230 6.151 -2.060 58 HA HIS 6 HA HIS 6 0.081 6.875 -4.663 59 HB2 HIS 6 HB2 HIS 6 -1.355 8.566 -3.500 60 HB3 HIS 6 HB1 HIS 6 -1.796 6.887 -3.154 61 HD1 HIS 6 HD1 HIS 6 -1.637 9.910 -1.458 62 HD2 HIS 6 HD2 HIS 6 -0.143 6.128 -0.606 63 HE1 HIS 6 HE1 HIS 6 -1.269 9.877 1.029 64 HE2 HIS 6 HE2 HIS 6 -0.284 7.609 1.510 Start of MODEL 3 1 H1 HIS 1 HT1 HIS 1 1.281 -8.733 2.785 2 H2 HIS 1 HT2 HIS 1 0.079 -9.913 2.455 3 H3 HIS 1 HT3 HIS 1 -0.085 -8.873 3.811 4 HA HIS 1 HA HIS 1 0.032 -7.912 1.039 5 HB2 HIS 1 HB2 HIS 1 -2.158 -9.144 2.603 6 HB3 HIS 1 HB1 HIS 1 -2.568 -7.649 1.769 7 HD1 HIS 1 HD1 HIS 1 -0.744 -10.861 0.813 8 HD2 HIS 1 HD2 HIS 1 -3.538 -8.177 -0.687 9 HE1 HIS 1 HE1 HIS 1 -1.393 -11.758 -1.444 10 HE2 HIS 1 HE2 HIS 1 -3.018 -10.070 -2.370 11 H ARG 2 HN ARG 2 0.449 -5.810 1.069 12 HA ARG 2 HA ARG 2 -0.266 -4.263 3.472 13 HB2 ARG 2 HB2 ARG 2 2.114 -4.268 1.720 14 HB3 ARG 2 HB1 ARG 2 1.541 -2.681 2.215 15 HG2 ARG 2 HG2 ARG 2 1.638 -3.450 4.577 16 HG3 ARG 2 HG1 ARG 2 2.370 -4.951 4.008 17 HD2 ARG 2 HD2 ARG 2 4.267 -3.778 3.145 18 HD3 ARG 2 HD1 ARG 2 3.504 -2.217 3.447 19 HE ARG 2 HE ARG 2 4.922 -3.840 5.333 20 HH11 ARG 2 HH11 ARG 2 2.413 -1.440 4.986 21 HH12 ARG 2 HH12 ARG 2 2.586 -0.844 6.602 22 HH21 ARG 2 HH21 ARG 2 5.151 -3.058 7.459 23 HH22 ARG 2 HH22 ARG 2 4.141 -1.762 8.007 24 H PHE 3 HN PHE 3 -0.367 -1.792 2.836 25 HA PHE 3 HA PHE 3 -2.557 -1.582 0.980 26 HB2 PHE 3 HB2 PHE 3 -1.846 -0.236 3.284 27 HB3 PHE 3 HB1 PHE 3 -1.517 0.929 1.998 28 HD1 PHE 3 HD1 PHE 3 -4.195 -1.608 1.862 29 HD2 PHE 3 HD2 PHE 3 -3.217 2.481 2.535 30 HE1 PHE 3 HE1 PHE 3 -6.583 -1.025 1.771 31 HE2 PHE 3 HE2 PHE 3 -5.604 3.069 2.444 32 HZ PHE 3 HZ PHE 3 -7.290 1.316 2.062 33 H LEU 4 HN LEU 4 -2.594 0.371 -0.515 34 HA LEU 4 HA LEU 4 -0.262 0.166 -2.226 35 HB2 LEU 4 HB2 LEU 4 -2.738 1.732 -2.852 36 HB3 LEU 4 HB1 LEU 4 -1.593 1.003 -3.964 37 HG LEU 4 HG LEU 4 -2.432 -1.234 -2.832 38 HD11 LEU 4 HD11 LEU 4 -3.981 -0.777 -1.293 39 HD12 LEU 4 HD12 LEU 4 -5.064 -0.657 -2.681 40 HD13 LEU 4 HD13 LEU 4 -4.358 0.801 -1.981 41 HD21 LEU 4 HD21 LEU 4 -4.041 0.276 -4.890 42 HD22 LEU 4 HD22 LEU 4 -4.049 -1.469 -4.637 43 HD23 LEU 4 HD23 LEU 4 -2.588 -0.669 -5.214 44 H ARG 5 HN ARG 5 0.922 1.938 -2.993 45 HA ARG 5 HA ARG 5 0.736 4.332 -1.289 46 HB2 ARG 5 HB2 ARG 5 2.856 2.792 -1.390 47 HB3 ARG 5 HB1 ARG 5 3.172 3.657 -2.899 48 HG2 ARG 5 HG2 ARG 5 2.520 5.353 -0.586 49 HG3 ARG 5 HG1 ARG 5 4.036 4.456 -0.471 50 HD2 ARG 5 HD2 ARG 5 4.934 5.491 -2.353 51 HD3 ARG 5 HD1 ARG 5 3.352 5.992 -2.949 52 HE ARG 5 HE ARG 5 3.490 7.873 -1.647 53 HH11 ARG 5 HH11 ARG 5 5.930 5.598 -0.621 54 HH12 ARG 5 HH12 ARG 5 6.709 6.722 0.442 55 HH21 ARG 5 HH21 ARG 5 4.513 9.352 -0.249 56 HH22 ARG 5 HH22 ARG 5 5.904 8.853 0.654 57 H HIS 6 HN HIS 6 0.644 6.345 -2.186 58 HA HIS 6 HA HIS 6 0.860 6.616 -5.086 59 HB2 HIS 6 HB2 HIS 6 -1.279 7.883 -5.179 60 HB3 HIS 6 HB1 HIS 6 -1.500 6.179 -4.755 61 HD1 HIS 6 HD1 HIS 6 -1.900 9.631 -3.420 62 HD2 HIS 6 HD2 HIS 6 -2.359 5.716 -2.105 63 HE1 HIS 6 HE1 HIS 6 -3.188 9.792 -1.266 64 HE2 HIS 6 HE2 HIS 6 -3.530 7.405 -0.535 Start of MODEL 4 1 H1 HIS 1 HT1 HIS 1 0.118 -7.864 0.780 2 H2 HIS 1 HT2 HIS 1 -1.415 -7.502 1.462 3 H3 HIS 1 HT3 HIS 1 -0.868 -9.127 1.389 4 HA HIS 1 HA HIS 1 -0.538 -8.536 3.552 5 HB2 HIS 1 HB2 HIS 1 1.797 -8.558 1.747 6 HB3 HIS 1 HB1 HIS 1 2.119 -7.938 3.364 7 HD1 HIS 1 HD1 HIS 1 3.040 -9.738 4.768 8 HD2 HIS 1 HD2 HIS 1 0.131 -11.162 2.166 9 HE1 HIS 1 HE1 HIS 1 2.828 -12.192 5.275 10 HE2 HIS 1 HE2 HIS 1 1.122 -13.049 3.632 11 H ARG 2 HN ARG 2 0.219 -5.935 1.347 12 HA ARG 2 HA ARG 2 -0.036 -4.040 3.580 13 HB2 ARG 2 HB2 ARG 2 1.686 -2.620 2.610 14 HB3 ARG 2 HB1 ARG 2 2.337 -4.218 2.947 15 HG2 ARG 2 HG2 ARG 2 2.405 -4.796 0.684 16 HG3 ARG 2 HG1 ARG 2 1.316 -3.484 0.227 17 HD2 ARG 2 HD2 ARG 2 3.859 -2.728 1.542 18 HD3 ARG 2 HD1 ARG 2 3.967 -3.358 -0.101 19 HE ARG 2 HE ARG 2 1.993 -1.467 -0.205 20 HH11 ARG 2 HH11 ARG 2 5.348 -1.492 0.756 21 HH12 ARG 2 HH12 ARG 2 5.617 0.159 0.309 22 HH21 ARG 2 HH21 ARG 2 2.346 0.704 -0.794 23 HH22 ARG 2 HH22 ARG 2 3.914 1.407 -0.570 24 H PHE 3 HN PHE 3 -0.269 -1.711 2.560 25 HA PHE 3 HA PHE 3 -2.499 -1.918 0.690 26 HB2 PHE 3 HB2 PHE 3 -2.180 -0.472 3.027 27 HB3 PHE 3 HB1 PHE 3 -1.972 0.730 1.749 28 HD1 PHE 3 HD1 PHE 3 -4.156 -2.212 1.382 29 HD2 PHE 3 HD2 PHE 3 -3.953 1.951 2.252 30 HE1 PHE 3 HE1 PHE 3 -6.597 -2.044 1.136 31 HE2 PHE 3 HE2 PHE 3 -6.394 2.124 2.006 32 HZ PHE 3 HZ PHE 3 -7.720 0.125 1.448 33 H LEU 4 HN LEU 4 -2.750 0.010 -0.814 34 HA LEU 4 HA LEU 4 -0.406 0.090 -2.470 35 HB2 LEU 4 HB2 LEU 4 -2.980 1.574 -2.922 36 HB3 LEU 4 HB1 LEU 4 -1.782 1.112 -4.117 37 HG LEU 4 HG LEU 4 -2.415 -1.328 -3.259 38 HD11 LEU 4 HD11 LEU 4 -5.084 -1.022 -3.142 39 HD12 LEU 4 HD12 LEU 4 -4.555 0.427 -2.285 40 HD13 LEU 4 HD13 LEU 4 -4.038 -1.163 -1.729 41 HD21 LEU 4 HD21 LEU 4 -2.695 -1.130 -5.496 42 HD22 LEU 4 HD22 LEU 4 -3.500 0.435 -5.367 43 HD23 LEU 4 HD23 LEU 4 -4.399 -1.048 -5.045 44 H ARG 5 HN ARG 5 0.775 1.906 -3.078 45 HA ARG 5 HA ARG 5 0.570 4.166 -1.211 46 HB2 ARG 5 HB2 ARG 5 2.716 2.704 -1.505 47 HB3 ARG 5 HB1 ARG 5 2.949 3.665 -2.970 48 HG2 ARG 5 HG2 ARG 5 2.365 5.222 -0.550 49 HG3 ARG 5 HG1 ARG 5 3.886 4.328 -0.515 50 HD2 ARG 5 HD2 ARG 5 3.120 6.010 -2.876 51 HD3 ARG 5 HD1 ARG 5 3.891 6.722 -1.460 52 HE ARG 5 HE ARG 5 5.130 5.099 -3.470 53 HH11 ARG 5 HH11 ARG 5 5.293 6.092 -0.128 54 HH12 ARG 5 HH12 ARG 5 6.992 5.788 0.009 55 HH21 ARG 5 HH21 ARG 5 7.365 4.698 -3.291 56 HH22 ARG 5 HH22 ARG 5 8.169 4.997 -1.786 57 H HIS 6 HN HIS 6 1.061 6.320 -2.052 58 HA HIS 6 HA HIS 6 0.610 6.673 -4.919 59 HB2 HIS 6 HB2 HIS 6 -1.132 8.356 -4.542 60 HB3 HIS 6 HB1 HIS 6 -1.619 6.786 -3.886 61 HD1 HIS 6 HD1 HIS 6 0.066 9.944 -2.561 62 HD2 HIS 6 HD2 HIS 6 -2.637 7.009 -1.399 63 HE1 HIS 6 HE1 HIS 6 -0.698 10.607 -0.259 64 HE2 HIS 6 HE2 HIS 6 -2.267 8.771 0.458 Start of MODEL 5 1 H1 HIS 1 HT1 HIS 1 -0.096 -8.877 0.985 2 H2 HIS 1 HT2 HIS 1 -0.553 -7.228 0.855 3 H3 HIS 1 HT3 HIS 1 -1.216 -8.208 2.097 4 HA HIS 1 HA HIS 1 0.755 -8.323 3.240 5 HB2 HIS 1 HB2 HIS 1 1.933 -8.506 0.851 6 HB3 HIS 1 HB1 HIS 1 2.280 -6.810 1.172 7 HD1 HIS 1 HD1 HIS 1 4.820 -7.743 1.179 8 HD2 HIS 1 HD2 HIS 1 2.416 -8.868 4.376 9 HE1 HIS 1 HE1 HIS 1 6.404 -8.535 2.965 10 HE2 HIS 1 HE2 HIS 1 4.931 -9.129 4.921 11 H ARG 2 HN ARG 2 0.708 -5.488 1.069 12 HA ARG 2 HA ARG 2 0.130 -3.810 3.416 13 HB2 ARG 2 HB2 ARG 2 2.569 -3.815 2.332 14 HB3 ARG 2 HB1 ARG 2 1.803 -2.682 1.228 15 HG2 ARG 2 HG2 ARG 2 1.369 -1.137 2.928 16 HG3 ARG 2 HG1 ARG 2 1.633 -2.332 4.200 17 HD2 ARG 2 HD2 ARG 2 3.991 -2.392 3.725 18 HD3 ARG 2 HD1 ARG 2 3.775 -1.345 2.322 19 HE ARG 2 HE ARG 2 3.715 0.469 3.722 20 HH11 ARG 2 HH11 ARG 2 3.340 -2.440 5.613 21 HH12 ARG 2 HH12 ARG 2 3.485 -1.621 7.132 22 HH21 ARG 2 HH21 ARG 2 3.907 1.548 5.719 23 HH22 ARG 2 HH22 ARG 2 3.807 0.643 7.192 24 H PHE 3 HN PHE 3 -0.566 -1.541 2.674 25 HA PHE 3 HA PHE 3 -2.762 -1.901 0.841 26 HB2 PHE 3 HB2 PHE 3 -2.371 -0.361 3.107 27 HB3 PHE 3 HB1 PHE 3 -2.350 0.809 1.785 28 HD1 PHE 3 HD1 PHE 3 -4.333 -2.297 1.715 29 HD2 PHE 3 HD2 PHE 3 -4.371 1.910 2.362 30 HE1 PHE 3 HE1 PHE 3 -6.792 -2.313 1.654 31 HE2 PHE 3 HE2 PHE 3 -6.830 1.900 2.301 32 HZ PHE 3 HZ PHE 3 -8.043 -0.213 1.947 33 H LEU 4 HN LEU 4 -3.257 -0.045 -0.694 34 HA LEU 4 HA LEU 4 -0.980 0.217 -2.454 35 HB2 LEU 4 HB2 LEU 4 -3.738 1.271 -2.978 36 HB3 LEU 4 HB1 LEU 4 -2.506 0.820 -4.143 37 HG LEU 4 HG LEU 4 -2.823 -1.564 -3.027 38 HD11 LEU 4 HD11 LEU 4 -5.510 -1.555 -2.815 39 HD12 LEU 4 HD12 LEU 4 -5.116 0.014 -2.111 40 HD13 LEU 4 HD13 LEU 4 -4.398 -1.454 -1.449 41 HD21 LEU 4 HD21 LEU 4 -4.403 -2.105 -4.803 42 HD22 LEU 4 HD22 LEU 4 -3.144 -1.022 -5.395 43 HD23 LEU 4 HD23 LEU 4 -4.751 -0.391 -5.032 44 H ARG 5 HN ARG 5 0.380 1.847 -2.064 45 HA ARG 5 HA ARG 5 -0.773 4.500 -1.500 46 HB2 ARG 5 HB2 ARG 5 0.846 3.073 0.194 47 HB3 ARG 5 HB1 ARG 5 2.014 4.088 -0.661 48 HG2 ARG 5 HG2 ARG 5 -0.398 5.470 0.307 49 HG3 ARG 5 HG1 ARG 5 0.679 4.842 1.556 50 HD2 ARG 5 HD2 ARG 5 2.265 6.364 1.117 51 HD3 ARG 5 HD1 ARG 5 2.068 6.203 -0.627 52 HE ARG 5 HE ARG 5 0.751 8.061 -0.591 53 HH11 ARG 5 HH11 ARG 5 0.842 6.724 2.631 54 HH12 ARG 5 HH12 ARG 5 -0.053 8.029 3.333 55 HH21 ARG 5 HH21 ARG 5 -0.427 9.779 0.330 56 HH22 ARG 5 HH22 ARG 5 -0.774 9.764 2.027 57 H HIS 6 HN HIS 6 0.246 6.302 -2.444 58 HA HIS 6 HA HIS 6 1.884 5.633 -4.795 59 HB2 HIS 6 HB2 HIS 6 1.075 7.869 -5.666 60 HB3 HIS 6 HB1 HIS 6 -0.170 6.622 -5.495 61 HD1 HIS 6 HD1 HIS 6 -2.108 8.241 -5.188 62 HD2 HIS 6 HD2 HIS 6 0.954 8.808 -2.436 63 HE1 HIS 6 HE1 HIS 6 -3.036 9.821 -3.466 64 HE2 HIS 6 HE2 HIS 6 -1.196 10.080 -1.765 Start of MODEL 6 1 H1 HIS 1 HT1 HIS 1 0.514 -8.612 3.815 2 H2 HIS 1 HT2 HIS 1 0.012 -9.873 2.765 3 H3 HIS 1 HT3 HIS 1 -1.145 -9.034 3.716 4 HA HIS 1 HA HIS 1 0.391 -8.074 1.409 5 HB2 HIS 1 HB2 HIS 1 -2.128 -9.236 1.744 6 HB3 HIS 1 HB1 HIS 1 -2.458 -7.515 1.575 7 HD1 HIS 1 HD1 HIS 1 -0.703 -10.323 -0.268 8 HD2 HIS 1 HD2 HIS 1 -2.369 -6.586 -0.990 9 HE1 HIS 1 HE1 HIS 1 -0.667 -10.043 -2.767 10 HE2 HIS 1 HE2 HIS 1 -1.760 -7.811 -3.184 11 H ARG 2 HN ARG 2 0.765 -5.941 1.185 12 HA ARG 2 HA ARG 2 0.011 -4.206 3.422 13 HB2 ARG 2 HB2 ARG 2 1.964 -3.569 1.213 14 HB3 ARG 2 HB1 ARG 2 1.805 -2.775 2.774 15 HG2 ARG 2 HG2 ARG 2 2.713 -5.616 2.361 16 HG3 ARG 2 HG1 ARG 2 3.773 -4.235 2.646 17 HD2 ARG 2 HD2 ARG 2 1.884 -4.122 4.691 18 HD3 ARG 2 HD1 ARG 2 2.274 -5.834 4.532 19 HE ARG 2 HE ARG 2 4.367 -5.402 5.359 20 HH11 ARG 2 HH11 ARG 2 2.858 -2.386 4.459 21 HH12 ARG 2 HH12 ARG 2 4.095 -1.410 5.177 22 HH21 ARG 2 HH21 ARG 2 5.994 -4.119 6.304 23 HH22 ARG 2 HH22 ARG 2 5.875 -2.393 6.224 24 H PHE 3 HN PHE 3 -0.175 -1.786 2.630 25 HA PHE 3 HA PHE 3 -2.421 -1.766 0.792 26 HB2 PHE 3 HB2 PHE 3 -1.889 -0.403 3.134 27 HB3 PHE 3 HB1 PHE 3 -1.627 0.808 1.876 28 HD1 PHE 3 HD1 PHE 3 -4.073 -1.941 1.607 29 HD2 PHE 3 HD2 PHE 3 -3.469 2.196 2.410 30 HE1 PHE 3 HE1 PHE 3 -6.498 -1.562 1.460 31 HE2 PHE 3 HE2 PHE 3 -5.894 2.581 2.263 32 HZ PHE 3 HZ PHE 3 -7.412 0.701 1.788 33 H LEU 4 HN LEU 4 -2.591 0.202 -0.671 34 HA LEU 4 HA LEU 4 -0.242 0.202 -2.358 35 HB2 LEU 4 HB2 LEU 4 -2.805 1.654 -2.917 36 HB3 LEU 4 HB1 LEU 4 -1.612 1.069 -4.063 37 HG LEU 4 HG LEU 4 -2.301 -1.280 -3.052 38 HD11 LEU 4 HD11 LEU 4 -4.967 -0.889 -2.907 39 HD12 LEU 4 HD12 LEU 4 -4.369 0.575 -2.125 40 HD13 LEU 4 HD13 LEU 4 -3.894 -1.007 -1.513 41 HD21 LEU 4 HD21 LEU 4 -2.526 -1.010 -5.343 42 HD22 LEU 4 HD22 LEU 4 -3.621 0.362 -5.177 43 HD23 LEU 4 HD23 LEU 4 -4.192 -1.269 -4.826 44 H ARG 5 HN ARG 5 0.915 2.020 -2.993 45 HA ARG 5 HA ARG 5 0.650 4.318 -1.185 46 HB2 ARG 5 HB2 ARG 5 2.845 2.838 -1.680 47 HB3 ARG 5 HB1 ARG 5 3.028 4.063 -2.940 48 HG2 ARG 5 HG2 ARG 5 2.385 5.083 -0.253 49 HG3 ARG 5 HG1 ARG 5 3.967 4.320 -0.429 50 HD2 ARG 5 HD2 ARG 5 4.771 6.022 -1.638 51 HD3 ARG 5 HD1 ARG 5 3.313 6.122 -2.624 52 HE ARG 5 HE ARG 5 2.547 7.798 -1.265 53 HH11 ARG 5 HH11 ARG 5 5.208 6.187 0.316 54 HH12 ARG 5 HH12 ARG 5 5.312 7.347 1.598 55 HH21 ARG 5 HH21 ARG 5 2.682 9.325 0.419 56 HH22 ARG 5 HH22 ARG 5 3.878 9.128 1.657 57 H HIS 6 HN HIS 6 0.704 6.442 -1.974 58 HA HIS 6 HA HIS 6 -0.033 6.686 -4.814 59 HB2 HIS 6 HB2 HIS 6 -1.219 8.765 -4.149 60 HB3 HIS 6 HB1 HIS 6 -1.855 7.324 -3.342 61 HD1 HIS 6 HD1 HIS 6 0.714 10.035 -2.556 62 HD2 HIS 6 HD2 HIS 6 -2.197 7.724 -0.697 63 HE1 HIS 6 HE1 HIS 6 0.663 10.813 -0.165 64 HE2 HIS 6 HE2 HIS 6 -1.048 9.345 0.959 Start of MODEL 7 1 H1 HIS 1 HT1 HIS 1 0.599 -8.890 4.077 2 H2 HIS 1 HT2 HIS 1 1.506 -8.734 2.629 3 H3 HIS 1 HT3 HIS 1 0.339 -9.983 2.782 4 HA HIS 1 HA HIS 1 -0.425 -8.175 1.413 5 HB2 HIS 1 HB2 HIS 1 -1.682 -9.126 3.910 6 HB3 HIS 1 HB1 HIS 1 -2.428 -7.699 3.199 7 HD1 HIS 1 HD1 HIS 1 -4.528 -8.763 2.305 8 HD2 HIS 1 HD2 HIS 1 -1.079 -10.722 1.066 9 HE1 HIS 1 HE1 HIS 1 -5.283 -10.423 0.574 10 HE2 HIS 1 HE2 HIS 1 -3.191 -11.655 -0.099 11 H ARG 2 HN ARG 2 0.010 -6.119 0.984 12 HA ARG 2 HA ARG 2 0.140 -4.209 3.223 13 HB2 ARG 2 HB2 ARG 2 2.081 -4.757 1.080 14 HB3 ARG 2 HB1 ARG 2 1.719 -3.053 1.313 15 HG2 ARG 2 HG2 ARG 2 3.572 -3.475 2.672 16 HG3 ARG 2 HG1 ARG 2 2.196 -3.445 3.777 17 HD2 ARG 2 HD2 ARG 2 3.529 -5.307 4.396 18 HD3 ARG 2 HD1 ARG 2 2.110 -5.949 3.569 19 HE ARG 2 HE ARG 2 3.480 -6.763 1.928 20 HH11 ARG 2 HH11 ARG 2 5.248 -4.407 3.800 21 HH12 ARG 2 HH12 ARG 2 6.762 -4.749 3.033 22 HH21 ARG 2 HH21 ARG 2 5.471 -7.215 0.918 23 HH22 ARG 2 HH22 ARG 2 6.889 -6.342 1.396 24 H PHE 3 HN PHE 3 -0.314 -1.959 2.599 25 HA PHE 3 HA PHE 3 -2.570 -1.876 0.785 26 HB2 PHE 3 HB2 PHE 3 -1.984 -0.610 3.184 27 HB3 PHE 3 HB1 PHE 3 -1.827 0.661 1.968 28 HD1 PHE 3 HD1 PHE 3 -4.171 -2.175 1.689 29 HD2 PHE 3 HD2 PHE 3 -3.697 1.948 2.638 30 HE1 PHE 3 HE1 PHE 3 -6.614 -1.891 1.663 31 HE2 PHE 3 HE2 PHE 3 -6.140 2.238 2.611 32 HZ PHE 3 HZ PHE 3 -7.601 0.317 2.124 33 H LEU 4 HN LEU 4 -2.801 0.163 -0.573 34 HA LEU 4 HA LEU 4 -0.408 0.363 -2.215 35 HB2 LEU 4 HB2 LEU 4 -3.050 1.565 -2.928 36 HB3 LEU 4 HB1 LEU 4 -1.774 0.998 -3.990 37 HG LEU 4 HG LEU 4 -2.364 -1.340 -2.928 38 HD11 LEU 4 HD11 LEU 4 -3.999 -1.137 -1.431 39 HD12 LEU 4 HD12 LEU 4 -5.057 -1.089 -2.842 40 HD13 LEU 4 HD13 LEU 4 -4.541 0.412 -2.072 41 HD21 LEU 4 HD21 LEU 4 -3.519 0.173 -5.187 42 HD22 LEU 4 HD22 LEU 4 -4.361 -1.306 -4.723 43 HD23 LEU 4 HD23 LEU 4 -2.657 -1.366 -5.172 44 H ARG 5 HN ARG 5 0.498 2.336 -2.863 45 HA ARG 5 HA ARG 5 -0.438 4.746 -1.484 46 HB2 ARG 5 HB2 ARG 5 1.628 3.364 -0.435 47 HB3 ARG 5 HB1 ARG 5 2.502 4.380 -1.588 48 HG2 ARG 5 HG2 ARG 5 0.523 5.772 0.090 49 HG3 ARG 5 HG1 ARG 5 1.921 5.109 0.939 50 HD2 ARG 5 HD2 ARG 5 3.360 6.561 -0.022 51 HD3 ARG 5 HD1 ARG 5 2.506 6.549 -1.564 52 HE ARG 5 HE ARG 5 1.302 8.374 -0.878 53 HH11 ARG 5 HH11 ARG 5 2.908 6.968 1.883 54 HH12 ARG 5 HH12 ARG 5 2.502 8.276 2.943 55 HH21 ARG 5 HH21 ARG 5 0.767 10.095 0.514 56 HH22 ARG 5 HH22 ARG 5 1.286 10.051 2.166 57 H HIS 6 HN HIS 6 0.619 6.735 -2.345 58 HA HIS 6 HA HIS 6 1.675 6.466 -5.055 59 HB2 HIS 6 HB2 HIS 6 0.082 8.130 -5.939 60 HB3 HIS 6 HB1 HIS 6 -0.739 6.667 -5.376 61 HD1 HIS 6 HD1 HIS 6 -1.433 10.019 -5.461 62 HD2 HIS 6 HD2 HIS 6 -1.308 7.310 -2.313 63 HE1 HIS 6 HE1 HIS 6 -2.853 11.029 -3.648 64 HE2 HIS 6 HE2 HIS 6 -2.830 9.333 -1.785 Start of MODEL 8 1 H1 HIS 1 HT1 HIS 1 1.018 -8.341 3.933 2 H2 HIS 1 HT2 HIS 1 0.693 -9.660 2.884 3 H3 HIS 1 HT3 HIS 1 -0.597 -8.860 3.686 4 HA HIS 1 HA HIS 1 1.081 -7.928 1.476 5 HB2 HIS 1 HB2 HIS 1 -1.511 -9.035 1.780 6 HB3 HIS 1 HB1 HIS 1 -1.730 -7.342 1.348 7 HD1 HIS 1 HD1 HIS 1 0.769 -7.143 -0.556 8 HD2 HIS 1 HD2 HIS 1 -2.132 -10.115 -0.670 9 HE1 HIS 1 HE1 HIS 1 0.839 -8.060 -2.896 10 HE2 HIS 1 HE2 HIS 1 -0.864 -9.917 -2.916 11 H ARG 2 HN ARG 2 0.848 -5.715 0.841 12 HA ARG 2 HA ARG 2 0.395 -3.936 3.135 13 HB2 ARG 2 HB2 ARG 2 2.555 -4.130 1.434 14 HB3 ARG 2 HB1 ARG 2 1.667 -2.764 0.771 15 HG2 ARG 2 HG2 ARG 2 2.215 -1.427 2.475 16 HG3 ARG 2 HG1 ARG 2 1.950 -2.690 3.679 17 HD2 ARG 2 HD2 ARG 2 4.355 -2.664 1.876 18 HD3 ARG 2 HD1 ARG 2 4.327 -1.811 3.418 19 HE ARG 2 HE ARG 2 4.536 -4.648 3.008 20 HH11 ARG 2 HH11 ARG 2 3.595 -2.142 5.247 21 HH12 ARG 2 HH12 ARG 2 3.805 -3.140 6.646 22 HH21 ARG 2 HH21 ARG 2 4.812 -5.962 4.847 23 HH22 ARG 2 HH22 ARG 2 4.496 -5.309 6.420 24 H PHE 3 HN PHE 3 -0.185 -1.597 2.290 25 HA PHE 3 HA PHE 3 -2.647 -1.927 0.755 26 HB2 PHE 3 HB2 PHE 3 -2.123 -0.588 3.118 27 HB3 PHE 3 HB1 PHE 3 -2.214 0.697 1.911 28 HD1 PHE 3 HD1 PHE 3 -4.151 -2.424 1.652 29 HD2 PHE 3 HD2 PHE 3 -4.204 1.685 2.767 30 HE1 PHE 3 HE1 PHE 3 -6.607 -2.488 1.762 31 HE2 PHE 3 HE2 PHE 3 -6.661 1.625 2.877 32 HZ PHE 3 HZ PHE 3 -7.865 -0.463 2.374 33 H LEU 4 HN LEU 4 -3.289 0.046 -0.562 34 HA LEU 4 HA LEU 4 -1.229 0.453 -2.520 35 HB2 LEU 4 HB2 LEU 4 -3.967 1.691 -2.506 36 HB3 LEU 4 HB1 LEU 4 -2.918 1.417 -3.886 37 HG LEU 4 HG LEU 4 -3.192 -1.116 -3.116 38 HD11 LEU 4 HD11 LEU 4 -5.832 -1.087 -2.606 39 HD12 LEU 4 HD12 LEU 4 -5.320 0.359 -1.734 40 HD13 LEU 4 HD13 LEU 4 -4.582 -1.199 -1.366 41 HD21 LEU 4 HD21 LEU 4 -3.795 -0.781 -5.282 42 HD22 LEU 4 HD22 LEU 4 -4.775 0.636 -4.906 43 HD23 LEU 4 HD23 LEU 4 -5.406 -0.981 -4.593 44 H ARG 5 HN ARG 5 0.159 2.089 -2.550 45 HA ARG 5 HA ARG 5 -0.663 4.687 -1.476 46 HB2 ARG 5 HB2 ARG 5 0.865 3.071 0.053 47 HB3 ARG 5 HB1 ARG 5 2.127 3.877 -0.887 48 HG2 ARG 5 HG2 ARG 5 0.089 5.673 0.222 49 HG3 ARG 5 HG1 ARG 5 1.062 4.822 1.423 50 HD2 ARG 5 HD2 ARG 5 2.949 5.935 0.876 51 HD3 ARG 5 HD1 ARG 5 2.552 5.974 -0.841 52 HE ARG 5 HE ARG 5 1.576 8.025 -0.539 53 HH11 ARG 5 HH11 ARG 5 2.087 6.538 2.577 54 HH12 ARG 5 HH12 ARG 5 1.666 7.964 3.466 55 HH21 ARG 5 HH21 ARG 5 1.022 9.901 0.628 56 HH22 ARG 5 HH22 ARG 5 1.061 9.873 2.360 57 H HIS 6 HN HIS 6 0.341 6.466 -2.421 58 HA HIS 6 HA HIS 6 1.849 5.855 -4.873 59 HB2 HIS 6 HB2 HIS 6 1.047 8.088 -5.670 60 HB3 HIS 6 HB1 HIS 6 -0.251 6.922 -5.380 61 HD1 HIS 6 HD1 HIS 6 -2.009 8.751 -4.992 62 HD2 HIS 6 HD2 HIS 6 1.218 8.956 -2.383 63 HE1 HIS 6 HE1 HIS 6 -2.699 10.370 -3.196 64 HE2 HIS 6 HE2 HIS 6 -0.765 10.411 -1.582 Start of MODEL 9 1 H1 HIS 1 HT1 HIS 1 -1.240 -9.581 4.044 2 H2 HIS 1 HT2 HIS 1 -1.153 -8.054 4.823 3 H3 HIS 1 HT3 HIS 1 0.287 -8.893 4.410 4 HA HIS 1 HA HIS 1 0.003 -8.547 2.173 5 HB2 HIS 1 HB2 HIS 1 -2.749 -8.593 2.923 6 HB3 HIS 1 HB1 HIS 1 -2.457 -7.098 2.041 7 HD1 HIS 1 HD1 HIS 1 -1.236 -7.478 -0.378 8 HD2 HIS 1 HD2 HIS 1 -3.120 -10.761 1.336 9 HE1 HIS 1 HE1 HIS 1 -1.573 -9.116 -2.256 10 HE2 HIS 1 HE2 HIS 1 -2.785 -11.062 -1.211 11 H ARG 2 HN ARG 2 0.063 -6.457 0.974 12 HA ARG 2 HA ARG 2 0.795 -4.293 2.818 13 HB2 ARG 2 HB2 ARG 2 2.030 -3.369 0.839 14 HB3 ARG 2 HB1 ARG 2 2.621 -4.923 1.410 15 HG2 ARG 2 HG2 ARG 2 0.580 -5.054 -0.701 16 HG3 ARG 2 HG1 ARG 2 2.124 -4.342 -1.174 17 HD2 ARG 2 HD2 ARG 2 3.308 -6.308 -0.440 18 HD3 ARG 2 HD1 ARG 2 1.825 -7.004 0.210 19 HE ARG 2 HE ARG 2 1.614 -6.431 -2.578 20 HH11 ARG 2 HH11 ARG 2 2.848 -8.746 -0.276 21 HH12 ARG 2 HH12 ARG 2 2.786 -10.072 -1.388 22 HH21 ARG 2 HH21 ARG 2 1.531 -8.174 -4.041 23 HH22 ARG 2 HH22 ARG 2 2.039 -9.748 -3.526 24 H PHE 3 HN PHE 3 0.575 -2.043 1.662 25 HA PHE 3 HA PHE 3 -2.158 -1.889 0.591 26 HB2 PHE 3 HB2 PHE 3 -1.171 -0.754 2.927 27 HB3 PHE 3 HB1 PHE 3 -1.194 0.574 1.763 28 HD1 PHE 3 HD1 PHE 3 -3.609 -2.200 1.648 29 HD2 PHE 3 HD2 PHE 3 -2.898 1.813 2.877 30 HE1 PHE 3 HE1 PHE 3 -6.018 -1.896 2.036 31 HE2 PHE 3 HE2 PHE 3 -5.307 2.123 3.266 32 HZ PHE 3 HZ PHE 3 -6.870 0.268 2.846 33 H LEU 4 HN LEU 4 -2.556 0.222 -0.602 34 HA LEU 4 HA LEU 4 -0.577 0.387 -2.693 35 HB2 LEU 4 HB2 LEU 4 -3.130 1.958 -2.538 36 HB3 LEU 4 HB1 LEU 4 -2.208 1.526 -3.967 37 HG LEU 4 HG LEU 4 -2.783 -0.935 -3.155 38 HD11 LEU 4 HD11 LEU 4 -4.576 0.814 -1.632 39 HD12 LEU 4 HD12 LEU 4 -4.048 -0.838 -1.317 40 HD13 LEU 4 HD13 LEU 4 -5.355 -0.534 -2.462 41 HD21 LEU 4 HD21 LEU 4 -3.509 -0.559 -5.267 42 HD22 LEU 4 HD22 LEU 4 -4.199 1.014 -4.867 43 HD23 LEU 4 HD23 LEU 4 -5.076 -0.462 -4.463 44 H ARG 5 HN ARG 5 0.674 2.128 -3.210 45 HA ARG 5 HA ARG 5 0.705 4.320 -1.250 46 HB2 ARG 5 HB2 ARG 5 2.751 2.685 -1.940 47 HB3 ARG 5 HB1 ARG 5 2.992 3.997 -3.100 48 HG2 ARG 5 HG2 ARG 5 2.520 4.832 -0.316 49 HG3 ARG 5 HG1 ARG 5 4.026 3.961 -0.613 50 HD2 ARG 5 HD2 ARG 5 4.934 5.691 -1.702 51 HD3 ARG 5 HD1 ARG 5 3.465 5.987 -2.630 52 HE ARG 5 HE ARG 5 2.910 7.629 -1.143 53 HH11 ARG 5 HH11 ARG 5 5.332 5.584 0.316 54 HH12 ARG 5 HH12 ARG 5 5.532 6.599 1.705 55 HH21 ARG 5 HH21 ARG 5 3.171 8.965 0.682 56 HH22 ARG 5 HH22 ARG 5 4.305 8.518 1.913 57 H HIS 6 HN HIS 6 0.707 6.445 -1.906 58 HA HIS 6 HA HIS 6 0.412 6.959 -4.786 59 HB2 HIS 6 HB2 HIS 6 -1.408 8.539 -4.332 60 HB3 HIS 6 HB1 HIS 6 -1.831 6.911 -3.781 61 HD1 HIS 6 HD1 HIS 6 -3.538 8.752 -2.443 62 HD2 HIS 6 HD2 HIS 6 0.359 8.239 -1.096 63 HE1 HIS 6 HE1 HIS 6 -3.536 9.567 -0.064 64 HE2 HIS 6 HE2 HIS 6 -1.189 9.162 0.758 Start of MODEL 10 1 H1 HIS 1 HT1 HIS 1 0.578 -8.375 4.184 2 H2 HIS 1 HT2 HIS 1 0.058 -9.722 3.256 3 H3 HIS 1 HT3 HIS 1 -1.096 -8.704 4.016 4 HA HIS 1 HA HIS 1 0.614 -8.169 1.701 5 HB2 HIS 1 HB2 HIS 1 -2.347 -8.010 2.302 6 HB3 HIS 1 HB1 HIS 1 -1.622 -7.461 0.795 7 HD1 HIS 1 HD1 HIS 1 -1.910 -9.131 -0.990 8 HD2 HIS 1 HD2 HIS 1 -1.446 -10.929 2.727 9 HE1 HIS 1 HE1 HIS 1 -2.032 -11.605 -1.421 10 HE2 HIS 1 HE2 HIS 1 -1.835 -12.670 0.854 11 H ARG 2 HN ARG 2 0.706 -6.016 0.916 12 HA ARG 2 HA ARG 2 0.580 -4.020 3.056 13 HB2 ARG 2 HB2 ARG 2 2.191 -4.336 0.575 14 HB3 ARG 2 HB1 ARG 2 1.842 -2.698 1.110 15 HG2 ARG 2 HG2 ARG 2 2.845 -4.563 3.167 16 HG3 ARG 2 HG1 ARG 2 3.984 -4.085 1.907 17 HD2 ARG 2 HD2 ARG 2 4.297 -2.129 2.908 18 HD3 ARG 2 HD1 ARG 2 2.577 -1.768 2.776 19 HE ARG 2 HE ARG 2 2.810 -3.447 4.938 20 HH11 ARG 2 HH11 ARG 2 4.102 -0.336 4.027 21 HH12 ARG 2 HH12 ARG 2 4.228 0.229 5.658 22 HH21 ARG 2 HH21 ARG 2 2.975 -2.706 7.085 23 HH22 ARG 2 HH22 ARG 2 3.589 -1.116 7.395 24 H PHE 3 HN PHE 3 0.165 -1.703 2.110 25 HA PHE 3 HA PHE 3 -2.406 -1.856 0.721 26 HB2 PHE 3 HB2 PHE 3 -1.664 -0.511 3.016 27 HB3 PHE 3 HB1 PHE 3 -1.673 0.747 1.777 28 HD1 PHE 3 HD1 PHE 3 -3.906 -2.196 1.790 29 HD2 PHE 3 HD2 PHE 3 -3.530 1.975 2.556 30 HE1 PHE 3 HE1 PHE 3 -6.351 -2.014 1.983 31 HE2 PHE 3 HE2 PHE 3 -5.975 2.163 2.749 32 HZ PHE 3 HZ PHE 3 -7.389 0.167 2.463 33 H LEU 4 HN LEU 4 -2.923 0.128 -0.641 34 HA LEU 4 HA LEU 4 -0.774 0.409 -2.574 35 HB2 LEU 4 HB2 LEU 4 -3.531 1.512 -2.926 36 HB3 LEU 4 HB1 LEU 4 -2.388 0.996 -4.153 37 HG LEU 4 HG LEU 4 -2.735 -1.363 -3.027 38 HD11 LEU 4 HD11 LEU 4 -5.501 -0.901 -2.660 39 HD12 LEU 4 HD12 LEU 4 -4.616 0.245 -1.652 40 HD13 LEU 4 HD13 LEU 4 -4.312 -1.484 -1.495 41 HD21 LEU 4 HD21 LEU 4 -3.261 -1.267 -5.261 42 HD22 LEU 4 HD22 LEU 4 -4.376 0.083 -5.053 43 HD23 LEU 4 HD23 LEU 4 -4.856 -1.542 -4.562 44 H ARG 5 HN ARG 5 0.608 2.015 -2.134 45 HA ARG 5 HA ARG 5 -0.474 4.579 -1.188 46 HB2 ARG 5 HB2 ARG 5 1.555 3.122 -0.130 47 HB3 ARG 5 HB1 ARG 5 2.456 4.176 -1.226 48 HG2 ARG 5 HG2 ARG 5 0.442 5.512 0.457 49 HG3 ARG 5 HG1 ARG 5 1.820 4.815 1.312 50 HD2 ARG 5 HD2 ARG 5 3.226 6.376 0.540 51 HD3 ARG 5 HD1 ARG 5 2.578 6.273 -1.097 52 HE ARG 5 HE ARG 5 1.416 8.173 -0.654 53 HH11 ARG 5 HH11 ARG 5 2.013 6.553 2.379 54 HH12 ARG 5 HH12 ARG 5 1.265 7.791 3.331 55 HH21 ARG 5 HH21 ARG 5 0.432 9.803 0.597 56 HH22 ARG 5 HH22 ARG 5 0.367 9.636 2.319 57 H HIS 6 HN HIS 6 0.309 6.544 -2.115 58 HA HIS 6 HA HIS 6 1.098 6.223 -4.930 59 HB2 HIS 6 HB2 HIS 6 0.154 8.540 -5.206 60 HB3 HIS 6 HB1 HIS 6 -1.032 7.308 -4.750 61 HD1 HIS 6 HD1 HIS 6 0.359 10.535 -3.709 62 HD2 HIS 6 HD2 HIS 6 -1.823 7.459 -1.965 63 HE1 HIS 6 HE1 HIS 6 -0.593 11.503 -1.592 64 HE2 HIS 6 HE2 HIS 6 -1.980 9.649 -0.598 Start of MODEL 11 1 H1 HIS 1 HT1 HIS 1 -0.236 -10.012 2.467 2 H2 HIS 1 HT2 HIS 1 -1.642 -9.083 2.791 3 H3 HIS 1 HT3 HIS 1 -0.261 -8.932 3.798 4 HA HIS 1 HA HIS 1 0.962 -8.202 1.772 5 HB2 HIS 1 HB2 HIS 1 -1.879 -8.320 0.827 6 HB3 HIS 1 HB1 HIS 1 -0.810 -7.081 0.178 7 HD1 HIS 1 HD1 HIS 1 -0.950 -8.207 -2.166 8 HD2 HIS 1 HD2 HIS 1 0.736 -10.586 0.794 9 HE1 HIS 1 HE1 HIS 1 0.152 -10.112 -3.382 10 HE2 HIS 1 HE2 HIS 1 1.093 -11.583 -1.566 11 H ARG 2 HN ARG 2 0.735 -5.779 1.122 12 HA ARG 2 HA ARG 2 -0.263 -4.322 3.481 13 HB2 ARG 2 HB2 ARG 2 2.200 -4.010 1.817 14 HB3 ARG 2 HB1 ARG 2 1.506 -2.585 2.579 15 HG2 ARG 2 HG2 ARG 2 2.809 -3.148 4.305 16 HG3 ARG 2 HG1 ARG 2 1.544 -4.325 4.660 17 HD2 ARG 2 HD2 ARG 2 2.899 -5.828 2.999 18 HD3 ARG 2 HD1 ARG 2 4.219 -4.729 3.399 19 HE ARG 2 HE ARG 2 2.859 -5.797 5.697 20 HH11 ARG 2 HH11 ARG 2 5.403 -6.334 3.369 21 HH12 ARG 2 HH12 ARG 2 6.296 -7.397 4.403 22 HH21 ARG 2 HH21 ARG 2 4.033 -7.195 7.059 23 HH22 ARG 2 HH22 ARG 2 5.518 -7.886 6.498 24 H PHE 3 HN PHE 3 -0.470 -1.851 2.863 25 HA PHE 3 HA PHE 3 -2.497 -1.752 0.816 26 HB2 PHE 3 HB2 PHE 3 -2.105 -0.417 3.199 27 HB3 PHE 3 HB1 PHE 3 -1.729 0.798 1.975 28 HD1 PHE 3 HD1 PHE 3 -4.218 -1.911 1.595 29 HD2 PHE 3 HD2 PHE 3 -3.560 2.235 2.300 30 HE1 PHE 3 HE1 PHE 3 -6.619 -1.479 1.279 31 HE2 PHE 3 HE2 PHE 3 -5.960 2.673 1.984 32 HZ PHE 3 HZ PHE 3 -7.493 0.815 1.473 33 H LEU 4 HN LEU 4 -2.524 0.226 -0.651 34 HA LEU 4 HA LEU 4 0.053 0.323 -2.016 35 HB2 LEU 4 HB2 LEU 4 -2.463 1.405 -3.195 36 HB3 LEU 4 HB1 LEU 4 -1.067 0.711 -4.001 37 HG LEU 4 HG LEU 4 -1.835 -1.491 -2.804 38 HD11 LEU 4 HD11 LEU 4 -4.048 0.354 -2.348 39 HD12 LEU 4 HD12 LEU 4 -3.625 -1.149 -1.531 40 HD13 LEU 4 HD13 LEU 4 -4.523 -1.194 -3.049 41 HD21 LEU 4 HD21 LEU 4 -2.960 -2.140 -4.777 42 HD22 LEU 4 HD22 LEU 4 -1.779 -0.930 -5.277 43 HD23 LEU 4 HD23 LEU 4 -3.479 -0.489 -5.115 44 H ARG 5 HN ARG 5 1.122 2.206 -2.455 45 HA ARG 5 HA ARG 5 -0.030 4.665 -1.308 46 HB2 ARG 5 HB2 ARG 5 2.153 3.430 -0.333 47 HB3 ARG 5 HB1 ARG 5 2.917 4.440 -1.566 48 HG2 ARG 5 HG2 ARG 5 0.964 5.794 0.177 49 HG3 ARG 5 HG1 ARG 5 2.448 5.242 0.955 50 HD2 ARG 5 HD2 ARG 5 3.667 6.839 -0.019 51 HD3 ARG 5 HD1 ARG 5 2.948 6.533 -1.599 52 HE ARG 5 HE ARG 5 1.495 8.268 -1.242 53 HH11 ARG 5 HH11 ARG 5 3.021 7.422 1.781 54 HH12 ARG 5 HH12 ARG 5 2.384 8.790 2.629 55 HH21 ARG 5 HH21 ARG 5 0.656 10.068 -0.128 56 HH22 ARG 5 HH22 ARG 5 1.040 10.293 1.546 57 H HIS 6 HN HIS 6 -0.046 6.467 -2.540 58 HA HIS 6 HA HIS 6 1.391 6.402 -5.105 59 HB2 HIS 6 HB2 HIS 6 -0.560 7.441 -6.204 60 HB3 HIS 6 HB1 HIS 6 -0.944 5.840 -5.554 61 HD1 HIS 6 HD1 HIS 6 -3.423 7.099 -5.893 62 HD2 HIS 6 HD2 HIS 6 -1.063 8.209 -2.657 63 HE1 HIS 6 HE1 HIS 6 -4.992 8.191 -4.259 64 HE2 HIS 6 HE2 HIS 6 -3.557 8.776 -2.273 Start of MODEL 12 1 H1 HIS 1 HT1 HIS 1 0.671 -8.336 4.428 2 H2 HIS 1 HT2 HIS 1 -0.167 -9.681 3.769 3 H3 HIS 1 HT3 HIS 1 -1.037 -8.421 4.544 4 HA HIS 1 HA HIS 1 0.336 -8.414 1.959 5 HB2 HIS 1 HB2 HIS 1 -2.437 -7.685 2.930 6 HB3 HIS 1 HB1 HIS 1 -1.884 -7.509 1.268 7 HD1 HIS 1 HD1 HIS 1 -2.633 -9.369 -0.159 8 HD2 HIS 1 HD2 HIS 1 -2.008 -10.602 3.759 9 HE1 HIS 1 HE1 HIS 1 -3.217 -11.815 -0.122 10 HE2 HIS 1 HE2 HIS 1 -2.913 -12.519 2.278 11 H ARG 2 HN ARG 2 0.124 -6.274 0.826 12 HA ARG 2 HA ARG 2 0.775 -4.096 2.699 13 HB2 ARG 2 HB2 ARG 2 2.525 -5.026 1.003 14 HB3 ARG 2 HB1 ARG 2 1.613 -4.099 -0.181 15 HG2 ARG 2 HG2 ARG 2 2.026 -2.058 1.048 16 HG3 ARG 2 HG1 ARG 2 2.857 -2.962 2.315 17 HD2 ARG 2 HD2 ARG 2 4.236 -3.781 0.144 18 HD3 ARG 2 HD1 ARG 2 3.784 -2.155 -0.364 19 HE ARG 2 HE ARG 2 4.891 -2.256 2.282 20 HH11 ARG 2 HH11 ARG 2 5.651 -2.067 -1.118 21 HH12 ARG 2 HH12 ARG 2 7.191 -1.318 -0.860 22 HH21 ARG 2 HH21 ARG 2 6.916 -1.271 2.624 23 HH22 ARG 2 HH22 ARG 2 7.910 -0.867 1.264 24 H PHE 3 HN PHE 3 0.201 -1.915 2.005 25 HA PHE 3 HA PHE 3 -2.397 -1.917 0.666 26 HB2 PHE 3 HB2 PHE 3 -1.499 -0.686 2.994 27 HB3 PHE 3 HB1 PHE 3 -1.601 0.618 1.808 28 HD1 PHE 3 HD1 PHE 3 -3.818 -2.326 1.779 29 HD2 PHE 3 HD2 PHE 3 -3.399 1.776 2.838 30 HE1 PHE 3 HE1 PHE 3 -6.246 -2.176 2.146 31 HE2 PHE 3 HE2 PHE 3 -5.826 1.932 3.205 32 HZ PHE 3 HZ PHE 3 -7.253 -0.045 2.859 33 H LEU 4 HN LEU 4 -2.899 0.151 -0.568 34 HA LEU 4 HA LEU 4 -0.809 0.472 -2.559 35 HB2 LEU 4 HB2 LEU 4 -3.542 1.671 -2.757 36 HB3 LEU 4 HB1 LEU 4 -2.457 1.186 -4.047 37 HG LEU 4 HG LEU 4 -2.839 -1.217 -3.029 38 HD11 LEU 4 HD11 LEU 4 -4.368 -1.370 -1.453 39 HD12 LEU 4 HD12 LEU 4 -5.576 -0.692 -2.546 40 HD13 LEU 4 HD13 LEU 4 -4.622 0.372 -1.511 41 HD21 LEU 4 HD21 LEU 4 -5.103 -1.121 -4.474 42 HD22 LEU 4 HD22 LEU 4 -3.492 -1.138 -5.192 43 HD23 LEU 4 HD23 LEU 4 -4.351 0.389 -4.991 44 H ARG 5 HN ARG 5 0.553 2.122 -2.437 45 HA ARG 5 HA ARG 5 -0.414 4.658 -1.289 46 HB2 ARG 5 HB2 ARG 5 1.441 3.160 -0.090 47 HB3 ARG 5 HB1 ARG 5 2.494 4.015 -1.224 48 HG2 ARG 5 HG2 ARG 5 0.599 5.702 0.270 49 HG3 ARG 5 HG1 ARG 5 1.853 4.919 1.233 50 HD2 ARG 5 HD2 ARG 5 3.507 6.159 0.326 51 HD3 ARG 5 HD1 ARG 5 2.770 6.156 -1.276 52 HE ARG 5 HE ARG 5 1.747 8.142 -0.774 53 HH11 ARG 5 HH11 ARG 5 2.945 6.710 2.174 54 HH12 ARG 5 HH12 ARG 5 2.609 8.109 3.138 55 HH21 ARG 5 HH21 ARG 5 1.304 9.983 0.491 56 HH22 ARG 5 HH22 ARG 5 1.677 9.967 2.183 57 H HIS 6 HN HIS 6 0.308 6.580 -2.241 58 HA HIS 6 HA HIS 6 1.752 6.307 -4.786 59 HB2 HIS 6 HB2 HIS 6 0.211 7.985 -5.792 60 HB3 HIS 6 HB1 HIS 6 -0.591 6.464 -5.374 61 HD1 HIS 6 HD1 HIS 6 -0.877 10.048 -4.952 62 HD2 HIS 6 HD2 HIS 6 -2.074 6.683 -2.828 63 HE1 HIS 6 HE1 HIS 6 -2.671 10.847 -3.382 64 HE2 HIS 6 HE2 HIS 6 -3.440 8.778 -2.168 Start of MODEL 13 1 H1 HIS 1 HT1 HIS 1 0.603 -8.906 3.233 2 H2 HIS 1 HT2 HIS 1 -0.522 -10.033 2.593 3 H3 HIS 1 HT3 HIS 1 -0.981 -8.996 3.881 4 HA HIS 1 HA HIS 1 -0.224 -8.134 1.171 5 HB2 HIS 1 HB2 HIS 1 -2.340 -9.418 1.273 6 HB3 HIS 1 HB1 HIS 1 -2.934 -8.317 2.511 7 HD1 HIS 1 HD1 HIS 1 -3.495 -8.915 -0.844 8 HD2 HIS 1 HD2 HIS 1 -2.564 -5.455 1.260 9 HE1 HIS 1 HE1 HIS 1 -4.258 -7.014 -2.304 10 HE2 HIS 1 HE2 HIS 1 -3.763 -4.934 -0.971 11 H ARG 2 HN ARG 2 0.507 -6.118 1.200 12 HA ARG 2 HA ARG 2 -0.215 -4.377 3.454 13 HB2 ARG 2 HB2 ARG 2 2.126 -4.416 1.566 14 HB3 ARG 2 HB1 ARG 2 1.745 -2.987 2.516 15 HG2 ARG 2 HG2 ARG 2 2.500 -3.893 4.427 16 HG3 ARG 2 HG1 ARG 2 1.874 -5.497 4.037 17 HD2 ARG 2 HD2 ARG 2 3.735 -5.951 2.609 18 HD3 ARG 2 HD1 ARG 2 4.300 -4.285 2.725 19 HE ARG 2 HE ARG 2 4.733 -6.401 4.622 20 HH11 ARG 2 HH11 ARG 2 4.574 -2.943 4.178 21 HH12 ARG 2 HH12 ARG 2 5.571 -2.595 5.550 22 HH21 ARG 2 HH21 ARG 2 6.045 -5.945 6.427 23 HH22 ARG 2 HH22 ARG 2 6.407 -4.299 6.827 24 H PHE 3 HN PHE 3 -0.326 -1.996 2.872 25 HA PHE 3 HA PHE 3 -2.275 -1.686 0.774 26 HB2 PHE 3 HB2 PHE 3 -1.750 -0.401 3.203 27 HB3 PHE 3 HB1 PHE 3 -1.410 0.799 1.952 28 HD1 PHE 3 HD1 PHE 3 -3.952 -1.862 1.649 29 HD2 PHE 3 HD2 PHE 3 -3.209 2.260 2.408 30 HE1 PHE 3 HE1 PHE 3 -6.357 -1.394 1.439 31 HE2 PHE 3 HE2 PHE 3 -5.614 2.735 2.198 32 HZ PHE 3 HZ PHE 3 -7.191 0.907 1.713 33 H LEU 4 HN LEU 4 -2.110 0.328 -0.636 34 HA LEU 4 HA LEU 4 0.552 0.336 -1.857 35 HB2 LEU 4 HB2 LEU 4 -1.802 1.392 -3.318 36 HB3 LEU 4 HB1 LEU 4 -0.391 0.547 -3.928 37 HG LEU 4 HG LEU 4 -1.409 -1.503 -2.669 38 HD11 LEU 4 HD11 LEU 4 -4.069 -0.658 -3.293 39 HD12 LEU 4 HD12 LEU 4 -3.339 0.446 -2.126 40 HD13 LEU 4 HD13 LEU 4 -3.413 -1.280 -1.779 41 HD21 LEU 4 HD21 LEU 4 -3.043 -1.682 -4.779 42 HD22 LEU 4 HD22 LEU 4 -1.295 -1.878 -4.905 43 HD23 LEU 4 HD23 LEU 4 -2.041 -0.333 -5.314 44 H ARG 5 HN ARG 5 1.444 2.303 -2.643 45 HA ARG 5 HA ARG 5 0.378 4.689 -1.281 46 HB2 ARG 5 HB2 ARG 5 2.697 3.691 -0.648 47 HB3 ARG 5 HB1 ARG 5 3.237 4.423 -2.163 48 HG2 ARG 5 HG2 ARG 5 1.701 6.198 -0.393 49 HG3 ARG 5 HG1 ARG 5 3.262 5.666 0.236 50 HD2 ARG 5 HD2 ARG 5 3.003 6.727 -2.554 51 HD3 ARG 5 HD1 ARG 5 3.156 7.823 -1.181 52 HE ARG 5 HE ARG 5 5.231 6.298 -2.381 53 HH11 ARG 5 HH11 ARG 5 4.117 7.522 0.692 54 HH12 ARG 5 HH12 ARG 5 5.701 7.564 1.390 55 HH21 ARG 5 HH21 ARG 5 7.315 6.352 -1.464 56 HH22 ARG 5 HH22 ARG 5 7.517 6.900 0.167 57 H HIS 6 HN HIS 6 0.023 6.517 -2.431 58 HA HIS 6 HA HIS 6 1.076 6.810 -5.115 59 HB2 HIS 6 HB2 HIS 6 -1.151 7.139 -6.134 60 HB3 HIS 6 HB1 HIS 6 -0.934 5.491 -5.529 61 HD1 HIS 6 HD1 HIS 6 -3.635 5.521 -5.606 62 HD2 HIS 6 HD2 HIS 6 -1.838 7.899 -2.711 63 HE1 HIS 6 HE1 HIS 6 -5.446 6.034 -3.939 64 HE2 HIS 6 HE2 HIS 6 -4.314 7.402 -2.152 Start of MODEL 14 1 H1 HIS 1 HT1 HIS 1 1.192 -8.625 3.782 2 H2 HIS 1 HT2 HIS 1 -0.078 -9.678 3.309 3 H3 HIS 1 HT3 HIS 1 -0.410 -8.327 4.314 4 HA HIS 1 HA HIS 1 0.639 -8.153 1.572 5 HB2 HIS 1 HB2 HIS 1 -1.689 -7.486 1.000 6 HB3 HIS 1 HB1 HIS 1 -1.571 -9.157 1.544 7 HD1 HIS 1 HD1 HIS 1 -2.601 -5.753 2.856 8 HD2 HIS 1 HD2 HIS 1 -3.206 -9.789 3.634 9 HE1 HIS 1 HE1 HIS 1 -4.378 -5.836 4.633 10 HE2 HIS 1 HE2 HIS 1 -4.790 -8.291 5.024 11 H ARG 2 HN ARG 2 0.529 -5.998 0.730 12 HA ARG 2 HA ARG 2 0.739 -3.965 2.841 13 HB2 ARG 2 HB2 ARG 2 2.445 -4.606 0.725 14 HB3 ARG 2 HB1 ARG 2 1.656 -3.118 0.219 15 HG2 ARG 2 HG2 ARG 2 2.281 -2.317 2.628 16 HG3 ARG 2 HG1 ARG 2 3.475 -3.612 2.525 17 HD2 ARG 2 HD2 ARG 2 4.740 -2.490 1.048 18 HD3 ARG 2 HD1 ARG 2 3.341 -1.908 0.147 19 HE ARG 2 HE ARG 2 3.264 -0.434 2.408 20 HH11 ARG 2 HH11 ARG 2 5.785 -1.088 0.085 21 HH12 ARG 2 HH12 ARG 2 6.570 0.438 0.321 22 HH21 ARG 2 HH21 ARG 2 4.295 1.573 2.719 23 HH22 ARG 2 HH22 ARG 2 5.725 1.948 1.817 24 H PHE 3 HN PHE 3 0.156 -1.693 2.047 25 HA PHE 3 HA PHE 3 -2.503 -1.849 0.843 26 HB2 PHE 3 HB2 PHE 3 -1.583 -0.536 3.098 27 HB3 PHE 3 HB1 PHE 3 -1.729 0.743 1.889 28 HD1 PHE 3 HD1 PHE 3 -3.892 -2.247 2.036 29 HD2 PHE 3 HD2 PHE 3 -3.533 1.914 2.862 30 HE1 PHE 3 HE1 PHE 3 -6.313 -2.124 2.450 31 HE2 PHE 3 HE2 PHE 3 -5.954 2.043 3.276 32 HZ PHE 3 HZ PHE 3 -7.347 0.023 3.071 33 H LEU 4 HN LEU 4 -3.155 0.156 -0.426 34 HA LEU 4 HA LEU 4 -1.161 0.523 -2.510 35 HB2 LEU 4 HB2 LEU 4 -3.963 1.554 -2.659 36 HB3 LEU 4 HB1 LEU 4 -2.896 1.068 -3.964 37 HG LEU 4 HG LEU 4 -3.115 -1.304 -2.838 38 HD11 LEU 4 HD11 LEU 4 -4.913 0.250 -1.306 39 HD12 LEU 4 HD12 LEU 4 -4.574 -1.475 -1.199 40 HD13 LEU 4 HD13 LEU 4 -5.856 -0.894 -2.261 41 HD21 LEU 4 HD21 LEU 4 -4.654 -1.869 -4.483 42 HD22 LEU 4 HD22 LEU 4 -3.923 -0.396 -5.122 43 HD23 LEU 4 HD23 LEU 4 -5.509 -0.332 -4.353 44 H ARG 5 HN ARG 5 0.171 2.196 -2.260 45 HA ARG 5 HA ARG 5 -0.945 4.845 -1.883 46 HB2 ARG 5 HB2 ARG 5 -0.301 3.713 0.403 47 HB3 ARG 5 HB1 ARG 5 1.344 4.134 -0.090 48 HG2 ARG 5 HG2 ARG 5 -0.631 6.302 -0.312 49 HG3 ARG 5 HG1 ARG 5 -0.288 5.750 1.328 50 HD2 ARG 5 HD2 ARG 5 1.942 6.341 -0.580 51 HD3 ARG 5 HD1 ARG 5 1.149 7.646 0.301 52 HE ARG 5 HE ARG 5 2.964 5.687 1.363 53 HH11 ARG 5 HH11 ARG 5 0.382 7.906 2.127 54 HH12 ARG 5 HH12 ARG 5 0.831 8.050 3.793 55 HH21 ARG 5 HH21 ARG 5 3.556 5.875 3.554 56 HH22 ARG 5 HH22 ARG 5 2.633 6.898 4.604 57 H HIS 6 HN HIS 6 0.199 6.385 -2.935 58 HA HIS 6 HA HIS 6 2.974 5.991 -3.627 59 HB2 HIS 6 HB2 HIS 6 2.642 6.141 -6.051 60 HB3 HIS 6 HB1 HIS 6 1.844 4.705 -5.392 61 HD1 HIS 6 HD1 HIS 6 1.228 7.688 -7.402 62 HD2 HIS 6 HD2 HIS 6 -1.046 5.036 -5.153 63 HE1 HIS 6 HE1 HIS 6 -1.148 8.043 -8.144 64 HE2 HIS 6 HE2 HIS 6 -2.495 6.368 -6.830 Start of MODEL 15 1 H1 HIS 1 HT1 HIS 1 0.846 -9.815 2.303 2 H2 HIS 1 HT2 HIS 1 1.747 -8.600 3.115 3 H3 HIS 1 HT3 HIS 1 1.559 -8.538 1.410 4 HA HIS 1 HA HIS 1 -0.655 -8.003 1.542 5 HB2 HIS 1 HB2 HIS 1 -0.353 -8.961 4.379 6 HB3 HIS 1 HB1 HIS 1 -1.707 -7.937 3.911 7 HD1 HIS 1 HD1 HIS 1 -3.240 -10.006 4.538 8 HD2 HIS 1 HD2 HIS 1 -0.732 -10.565 1.273 9 HE1 HIS 1 HE1 HIS 1 -4.130 -12.034 3.347 10 HE2 HIS 1 HE2 HIS 1 -2.545 -12.403 1.423 11 H ARG 2 HN ARG 2 -0.597 -5.892 1.165 12 HA ARG 2 HA ARG 2 0.057 -4.052 3.312 13 HB2 ARG 2 HB2 ARG 2 2.118 -4.721 1.719 14 HB3 ARG 2 HB1 ARG 2 1.421 -3.428 0.753 15 HG2 ARG 2 HG2 ARG 2 2.602 -2.022 1.998 16 HG3 ARG 2 HG1 ARG 2 1.477 -2.379 3.310 17 HD2 ARG 2 HD2 ARG 2 2.914 -4.102 4.154 18 HD3 ARG 2 HD1 ARG 2 3.976 -3.969 2.753 19 HE ARG 2 HE ARG 2 5.012 -2.202 3.762 20 HH11 ARG 2 HH11 ARG 2 1.926 -2.711 5.311 21 HH12 ARG 2 HH12 ARG 2 2.219 -1.545 6.558 22 HH21 ARG 2 HH21 ARG 2 5.399 -0.670 5.402 23 HH22 ARG 2 HH22 ARG 2 4.190 -0.386 6.609 24 H PHE 3 HN PHE 3 -0.179 -1.704 2.420 25 HA PHE 3 HA PHE 3 -2.715 -1.639 0.984 26 HB2 PHE 3 HB2 PHE 3 -1.787 -0.272 3.209 27 HB3 PHE 3 HB1 PHE 3 -1.720 0.921 1.909 28 HD1 PHE 3 HD1 PHE 3 -4.199 -1.811 2.155 29 HD2 PHE 3 HD2 PHE 3 -3.442 2.350 2.639 30 HE1 PHE 3 HE1 PHE 3 -6.612 -1.404 2.399 31 HE2 PHE 3 HE2 PHE 3 -5.855 2.763 2.882 32 HZ PHE 3 HZ PHE 3 -7.443 0.885 2.762 33 H LEU 4 HN LEU 4 -3.034 0.329 -0.463 34 HA LEU 4 HA LEU 4 -0.792 0.400 -2.333 35 HB2 LEU 4 HB2 LEU 4 -3.483 1.466 -3.026 36 HB3 LEU 4 HB1 LEU 4 -2.283 0.714 -4.060 37 HG LEU 4 HG LEU 4 -2.836 -1.431 -2.663 38 HD11 LEU 4 HD11 LEU 4 -4.494 -1.293 -1.220 39 HD12 LEU 4 HD12 LEU 4 -5.588 -0.744 -2.490 40 HD13 LEU 4 HD13 LEU 4 -4.645 0.428 -1.567 41 HD21 LEU 4 HD21 LEU 4 -4.950 -1.650 -4.252 42 HD22 LEU 4 HD22 LEU 4 -3.302 -1.675 -4.882 43 HD23 LEU 4 HD23 LEU 4 -4.254 -0.192 -4.959 44 H ARG 5 HN ARG 5 0.504 2.102 -2.150 45 HA ARG 5 HA ARG 5 -0.718 4.741 -1.691 46 HB2 ARG 5 HB2 ARG 5 0.736 3.549 0.210 47 HB3 ARG 5 HB1 ARG 5 2.056 4.262 -0.726 48 HG2 ARG 5 HG2 ARG 5 -0.192 6.063 -0.110 49 HG3 ARG 5 HG1 ARG 5 0.765 5.523 1.270 50 HD2 ARG 5 HD2 ARG 5 2.553 6.737 0.658 51 HD3 ARG 5 HD1 ARG 5 2.351 6.348 -1.050 52 HE ARG 5 HE ARG 5 1.176 8.296 -1.325 53 HH11 ARG 5 HH11 ARG 5 1.462 7.612 2.086 54 HH12 ARG 5 HH12 ARG 5 0.826 9.147 2.574 55 HH21 ARG 5 HH21 ARG 5 0.340 10.315 -0.684 56 HH22 ARG 5 HH22 ARG 5 0.189 10.682 1.002 57 H HIS 6 HN HIS 6 0.409 6.537 -2.614 58 HA HIS 6 HA HIS 6 2.538 5.959 -4.512 59 HB2 HIS 6 HB2 HIS 6 1.319 7.103 -6.362 60 HB3 HIS 6 HB1 HIS 6 0.574 5.574 -5.871 61 HD1 HIS 6 HD1 HIS 6 -0.287 8.947 -6.655 62 HD2 HIS 6 HD2 HIS 6 -1.666 6.133 -3.927 63 HE1 HIS 6 HE1 HIS 6 -2.579 9.732 -5.980 64 HE2 HIS 6 HE2 HIS 6 -3.358 8.059 -4.264 Start of MODEL 16 1 H1 HIS 1 HT1 HIS 1 1.528 -8.323 1.941 2 H2 HIS 1 HT2 HIS 1 0.601 -9.751 2.159 3 H3 HIS 1 HT3 HIS 1 1.333 -8.986 3.509 4 HA HIS 1 HA HIS 1 -0.927 -8.074 1.877 5 HB2 HIS 1 HB2 HIS 1 -0.471 -8.714 4.796 6 HB3 HIS 1 HB1 HIS 1 -1.927 -7.925 4.197 7 HD1 HIS 1 HD1 HIS 1 -1.290 -10.135 1.598 8 HD2 HIS 1 HD2 HIS 1 -2.587 -10.687 5.507 9 HE1 HIS 1 HE1 HIS 1 -2.430 -12.376 1.618 10 HE2 HIS 1 HE2 HIS 1 -3.282 -12.650 3.973 11 H ARG 2 HN ARG 2 -0.509 -6.049 1.196 12 HA ARG 2 HA ARG 2 0.165 -4.061 3.239 13 HB2 ARG 2 HB2 ARG 2 1.778 -4.778 0.898 14 HB3 ARG 2 HB1 ARG 2 1.439 -3.057 1.018 15 HG2 ARG 2 HG2 ARG 2 2.496 -4.600 3.357 16 HG3 ARG 2 HG1 ARG 2 3.569 -3.953 2.113 17 HD2 ARG 2 HD2 ARG 2 2.651 -1.707 2.521 18 HD3 ARG 2 HD1 ARG 2 1.627 -2.370 3.794 19 HE ARG 2 HE ARG 2 4.414 -1.739 3.974 20 HH11 ARG 2 HH11 ARG 2 1.893 -3.798 5.231 21 HH12 ARG 2 HH12 ARG 2 2.690 -4.060 6.746 22 HH21 ARG 2 HH21 ARG 2 5.465 -2.084 5.966 23 HH22 ARG 2 HH22 ARG 2 4.717 -3.087 7.163 24 H PHE 3 HN PHE 3 -0.030 -1.768 2.131 25 HA PHE 3 HA PHE 3 -2.607 -1.773 0.726 26 HB2 PHE 3 HB2 PHE 3 -1.878 -0.490 3.068 27 HB3 PHE 3 HB1 PHE 3 -1.796 0.778 1.842 28 HD1 PHE 3 HD1 PHE 3 -4.154 -2.050 1.680 29 HD2 PHE 3 HD2 PHE 3 -3.621 2.059 2.657 30 HE1 PHE 3 HE1 PHE 3 -6.594 -1.766 1.804 31 HE2 PHE 3 HE2 PHE 3 -6.060 2.349 2.780 32 HZ PHE 3 HZ PHE 3 -7.550 0.435 2.354 33 H LEU 4 HN LEU 4 -2.964 0.254 -0.621 34 HA LEU 4 HA LEU 4 -0.815 0.367 -2.542 35 HB2 LEU 4 HB2 LEU 4 -3.408 1.865 -2.715 36 HB3 LEU 4 HB1 LEU 4 -2.356 1.357 -4.024 37 HG LEU 4 HG LEU 4 -2.949 -1.055 -3.106 38 HD11 LEU 4 HD11 LEU 4 -4.520 -1.120 -1.564 39 HD12 LEU 4 HD12 LEU 4 -5.644 -0.343 -2.678 40 HD13 LEU 4 HD13 LEU 4 -4.656 0.636 -1.592 41 HD21 LEU 4 HD21 LEU 4 -3.561 0.329 -5.317 42 HD22 LEU 4 HD22 LEU 4 -5.177 0.146 -4.634 43 HD23 LEU 4 HD23 LEU 4 -4.199 -1.280 -4.981 44 H ARG 5 HN ARG 5 0.614 1.965 -2.768 45 HA ARG 5 HA ARG 5 0.202 4.411 -1.185 46 HB2 ARG 5 HB2 ARG 5 2.250 2.735 -0.911 47 HB3 ARG 5 HB1 ARG 5 2.889 3.686 -2.257 48 HG2 ARG 5 HG2 ARG 5 1.789 5.245 -0.017 49 HG3 ARG 5 HG1 ARG 5 3.237 4.303 0.345 50 HD2 ARG 5 HD2 ARG 5 4.536 5.471 -1.157 51 HD3 ARG 5 HD1 ARG 5 3.153 5.952 -2.139 52 HE ARG 5 HE ARG 5 2.991 7.838 -0.873 53 HH11 ARG 5 HH11 ARG 5 4.755 5.446 0.956 54 HH12 ARG 5 HH12 ARG 5 5.109 6.525 2.263 55 HH21 ARG 5 HH21 ARG 5 3.456 9.259 0.845 56 HH22 ARG 5 HH22 ARG 5 4.372 8.690 2.201 57 H HIS 6 HN HIS 6 0.947 6.429 -2.085 58 HA HIS 6 HA HIS 6 1.312 6.489 -4.984 59 HB2 HIS 6 HB2 HIS 6 -0.401 8.234 -5.257 60 HB3 HIS 6 HB1 HIS 6 -1.103 6.723 -4.661 61 HD1 HIS 6 HD1 HIS 6 -1.602 10.108 -4.201 62 HD2 HIS 6 HD2 HIS 6 -0.959 6.995 -1.524 63 HE1 HIS 6 HE1 HIS 6 -2.516 10.913 -2.001 64 HE2 HIS 6 HE2 HIS 6 -2.192 8.981 -0.417 Start of MODEL 17 1 H1 HIS 1 HT1 HIS 1 -0.228 -9.006 0.959 2 H2 HIS 1 HT2 HIS 1 0.625 -7.574 0.553 3 H3 HIS 1 HT3 HIS 1 -0.996 -7.481 1.107 4 HA HIS 1 HA HIS 1 -0.169 -8.580 3.184 5 HB2 HIS 1 HB2 HIS 1 2.074 -8.966 1.805 6 HB3 HIS 1 HB1 HIS 1 2.467 -7.380 2.460 7 HD1 HIS 1 HD1 HIS 1 3.766 -10.252 3.200 8 HD2 HIS 1 HD2 HIS 1 1.122 -8.003 5.483 9 HE1 HIS 1 HE1 HIS 1 4.122 -11.002 5.573 10 HE2 HIS 1 HE2 HIS 1 2.573 -9.566 6.946 11 H ARG 2 HN ARG 2 0.503 -5.704 1.296 12 HA ARG 2 HA ARG 2 -0.282 -4.074 3.613 13 HB2 ARG 2 HB2 ARG 2 2.261 -4.104 2.935 14 HB3 ARG 2 HB1 ARG 2 1.724 -3.017 1.662 15 HG2 ARG 2 HG2 ARG 2 1.684 -1.304 3.063 16 HG3 ARG 2 HG1 ARG 2 0.635 -2.180 4.179 17 HD2 ARG 2 HD2 ARG 2 2.450 -3.083 5.354 18 HD3 ARG 2 HD1 ARG 2 3.587 -2.704 4.061 19 HE ARG 2 HE ARG 2 2.711 -0.269 4.831 20 HH11 ARG 2 HH11 ARG 2 4.018 -2.986 6.588 21 HH12 ARG 2 HH12 ARG 2 4.728 -2.004 7.825 22 HH21 ARG 2 HH21 ARG 2 3.644 1.024 6.457 23 HH22 ARG 2 HH22 ARG 2 4.515 0.272 7.751 24 H PHE 3 HN PHE 3 -0.743 -1.729 2.812 25 HA PHE 3 HA PHE 3 -2.720 -1.982 0.717 26 HB2 PHE 3 HB2 PHE 3 -2.597 -0.528 3.069 27 HB3 PHE 3 HB1 PHE 3 -2.371 0.683 1.804 28 HD1 PHE 3 HD1 PHE 3 -4.402 -2.356 1.340 29 HD2 PHE 3 HD2 PHE 3 -4.426 1.820 2.170 30 HE1 PHE 3 HE1 PHE 3 -6.830 -2.296 0.956 31 HE2 PHE 3 HE2 PHE 3 -6.854 1.885 1.785 32 HZ PHE 3 HZ PHE 3 -8.060 -0.175 1.178 33 H LEU 4 HN LEU 4 -2.959 -0.062 -0.802 34 HA LEU 4 HA LEU 4 -0.491 0.151 -2.273 35 HB2 LEU 4 HB2 LEU 4 -3.102 1.434 -3.009 36 HB3 LEU 4 HB1 LEU 4 -1.780 0.979 -4.069 37 HG LEU 4 HG LEU 4 -2.359 -1.447 -3.167 38 HD11 LEU 4 HD11 LEU 4 -4.447 0.140 -2.093 39 HD12 LEU 4 HD12 LEU 4 -4.208 -1.602 -1.979 40 HD13 LEU 4 HD13 LEU 4 -5.133 -0.926 -3.320 41 HD21 LEU 4 HD21 LEU 4 -3.172 -1.834 -5.242 42 HD22 LEU 4 HD22 LEU 4 -2.622 -0.182 -5.520 43 HD23 LEU 4 HD23 LEU 4 -4.319 -0.497 -5.162 44 H ARG 5 HN ARG 5 0.650 2.006 -2.727 45 HA ARG 5 HA ARG 5 -0.160 4.427 -1.255 46 HB2 ARG 5 HB2 ARG 5 1.863 3.031 -0.380 47 HB3 ARG 5 HB1 ARG 5 2.723 3.752 -1.746 48 HG2 ARG 5 HG2 ARG 5 1.221 5.645 -0.072 49 HG3 ARG 5 HG1 ARG 5 2.577 4.841 0.722 50 HD2 ARG 5 HD2 ARG 5 4.117 5.651 -0.877 51 HD3 ARG 5 HD1 ARG 5 2.829 6.162 -1.967 52 HE ARG 5 HE ARG 5 2.627 8.106 -0.772 53 HH11 ARG 5 HH11 ARG 5 4.526 5.830 1.071 54 HH12 ARG 5 HH12 ARG 5 4.981 6.991 2.272 55 HH21 ARG 5 HH21 ARG 5 3.225 9.634 0.807 56 HH22 ARG 5 HH22 ARG 5 4.242 9.151 2.123 57 H HIS 6 HN HIS 6 0.551 6.445 -2.156 58 HA HIS 6 HA HIS 6 1.004 6.288 -5.064 59 HB2 HIS 6 HB2 HIS 6 -0.087 8.571 -5.118 60 HB3 HIS 6 HB1 HIS 6 -1.155 7.230 -4.679 61 HD1 HIS 6 HD1 HIS 6 0.318 10.377 -3.371 62 HD2 HIS 6 HD2 HIS 6 -1.984 7.216 -1.967 63 HE1 HIS 6 HE1 HIS 6 -0.602 11.145 -1.160 64 HE2 HIS 6 HE2 HIS 6 -2.062 9.250 -0.371 Start of MODEL 18 1 H1 HIS 1 HT1 HIS 1 1.106 -9.133 2.954 2 H2 HIS 1 HT2 HIS 1 0.411 -8.572 1.489 3 H3 HIS 1 HT3 HIS 1 -0.224 -9.965 2.263 4 HA HIS 1 HA HIS 1 -1.652 -8.152 2.652 5 HB2 HIS 1 HB2 HIS 1 0.046 -8.914 5.039 6 HB3 HIS 1 HB1 HIS 1 -1.540 -8.158 5.145 7 HD1 HIS 1 HD1 HIS 1 -2.989 -9.868 2.992 8 HD2 HIS 1 HD2 HIS 1 -0.568 -11.397 6.002 9 HE1 HIS 1 HE1 HIS 1 -3.727 -12.252 3.302 10 HE2 HIS 1 HE2 HIS 1 -2.306 -13.131 5.188 11 H ARG 2 HN ARG 2 -0.776 -6.318 1.460 12 HA ARG 2 HA ARG 2 0.179 -4.255 3.292 13 HB2 ARG 2 HB2 ARG 2 1.549 -5.026 0.717 14 HB3 ARG 2 HB1 ARG 2 1.786 -3.464 1.488 15 HG2 ARG 2 HG2 ARG 2 2.963 -4.352 3.244 16 HG3 ARG 2 HG1 ARG 2 2.210 -5.940 3.086 17 HD2 ARG 2 HD2 ARG 2 3.455 -5.926 0.766 18 HD3 ARG 2 HD1 ARG 2 4.490 -4.754 1.580 19 HE ARG 2 HE ARG 2 5.357 -6.450 2.854 20 HH11 ARG 2 HH11 ARG 2 2.459 -7.582 1.274 21 HH12 ARG 2 HH12 ARG 2 2.696 -9.232 1.746 22 HH21 ARG 2 HH21 ARG 2 5.671 -8.619 3.476 23 HH22 ARG 2 HH22 ARG 2 4.519 -9.820 2.996 24 H PHE 3 HN PHE 3 0.033 -2.057 2.286 25 HA PHE 3 HA PHE 3 -2.327 -1.942 0.544 26 HB2 PHE 3 HB2 PHE 3 -1.871 -0.745 3.004 27 HB3 PHE 3 HB1 PHE 3 -1.614 0.552 1.833 28 HD1 PHE 3 HD1 PHE 3 -3.988 -2.244 1.391 29 HD2 PHE 3 HD2 PHE 3 -3.495 1.872 2.357 30 HE1 PHE 3 HE1 PHE 3 -6.419 -1.915 1.214 31 HE2 PHE 3 HE2 PHE 3 -5.925 2.207 2.181 32 HZ PHE 3 HZ PHE 3 -7.391 0.313 1.610 33 H LEU 4 HN LEU 4 -2.440 0.134 -0.777 34 HA LEU 4 HA LEU 4 0.092 0.380 -2.207 35 HB2 LEU 4 HB2 LEU 4 -2.466 1.510 -3.235 36 HB3 LEU 4 HB1 LEU 4 -1.091 0.884 -4.125 37 HG LEU 4 HG LEU 4 -1.815 -1.402 -3.061 38 HD11 LEU 4 HD11 LEU 4 -3.701 -1.423 -1.926 39 HD12 LEU 4 HD12 LEU 4 -4.571 -0.767 -3.313 40 HD13 LEU 4 HD13 LEU 4 -3.841 0.321 -2.131 41 HD21 LEU 4 HD21 LEU 4 -1.882 -0.523 -5.507 42 HD22 LEU 4 HD22 LEU 4 -3.616 -0.379 -5.218 43 HD23 LEU 4 HD23 LEU 4 -2.825 -1.948 -5.070 44 H ARG 5 HN ARG 5 0.806 2.464 -2.976 45 HA ARG 5 HA ARG 5 -0.210 4.738 -1.412 46 HB2 ARG 5 HB2 ARG 5 2.116 3.528 -0.766 47 HB3 ARG 5 HB1 ARG 5 2.700 4.683 -1.969 48 HG2 ARG 5 HG2 ARG 5 0.881 5.886 -0.045 49 HG3 ARG 5 HG1 ARG 5 2.305 5.171 0.712 50 HD2 ARG 5 HD2 ARG 5 2.447 7.029 -1.650 51 HD3 ARG 5 HD1 ARG 5 2.523 7.586 0.021 52 HE ARG 5 HE ARG 5 4.614 6.347 -1.474 53 HH11 ARG 5 HH11 ARG 5 3.317 6.738 1.742 54 HH12 ARG 5 HH12 ARG 5 4.838 6.465 2.523 55 HH21 ARG 5 HH21 ARG 5 6.615 5.987 -0.448 56 HH22 ARG 5 HH22 ARG 5 6.711 6.039 1.280 57 H HIS 6 HN HIS 6 0.576 6.859 -2.301 58 HA HIS 6 HA HIS 6 1.237 6.823 -5.136 59 HB2 HIS 6 HB2 HIS 6 -0.647 8.373 -5.671 60 HB3 HIS 6 HB1 HIS 6 -1.175 6.746 -5.216 61 HD1 HIS 6 HD1 HIS 6 -3.490 7.574 -4.460 62 HD2 HIS 6 HD2 HIS 6 -0.330 9.328 -2.410 63 HE1 HIS 6 HE1 HIS 6 -4.532 8.744 -2.494 64 HE2 HIS 6 HE2 HIS 6 -2.610 9.871 -1.317 Start of MODEL 19 1 H1 HIS 1 HT1 HIS 1 1.694 -8.559 2.772 2 H2 HIS 1 HT2 HIS 1 0.627 -8.645 1.430 3 H3 HIS 1 HT3 HIS 1 0.506 -9.793 2.701 4 HA HIS 1 HA HIS 1 -1.178 -7.982 2.657 5 HB2 HIS 1 HB2 HIS 1 0.031 -9.422 4.669 6 HB3 HIS 1 HB1 HIS 1 0.159 -7.769 5.262 7 HD1 HIS 1 HD1 HIS 1 -1.570 -8.132 7.122 8 HD2 HIS 1 HD2 HIS 1 -3.038 -8.876 3.306 9 HE1 HIS 1 HE1 HIS 1 -4.064 -8.320 7.386 10 HE2 HIS 1 HE2 HIS 1 -4.938 -8.685 5.051 11 H ARG 2 HN ARG 2 -0.683 -6.140 1.421 12 HA ARG 2 HA ARG 2 0.522 -3.977 2.981 13 HB2 ARG 2 HB2 ARG 2 1.453 -4.992 0.345 14 HB3 ARG 2 HB1 ARG 2 1.432 -3.249 0.574 15 HG2 ARG 2 HG2 ARG 2 3.495 -3.571 1.380 16 HG3 ARG 2 HG1 ARG 2 2.647 -4.036 2.857 17 HD2 ARG 2 HD2 ARG 2 4.300 -5.707 2.341 18 HD3 ARG 2 HD1 ARG 2 2.694 -6.390 2.091 19 HE ARG 2 HE ARG 2 3.820 -5.296 -0.303 20 HH11 ARG 2 HH11 ARG 2 3.764 -8.103 1.771 21 HH12 ARG 2 HH12 ARG 2 4.213 -9.200 0.508 22 HH21 ARG 2 HH21 ARG 2 4.410 -6.739 -1.966 23 HH22 ARG 2 HH22 ARG 2 4.579 -8.426 -1.613 24 H PHE 3 HN PHE 3 0.166 -1.820 1.731 25 HA PHE 3 HA PHE 3 -2.562 -1.854 0.635 26 HB2 PHE 3 HB2 PHE 3 -1.693 -0.610 2.964 27 HB3 PHE 3 HB1 PHE 3 -1.780 0.689 1.771 28 HD1 PHE 3 HD1 PHE 3 -4.002 -2.247 1.701 29 HD2 PHE 3 HD2 PHE 3 -3.587 1.845 2.800 30 HE1 PHE 3 HE1 PHE 3 -6.434 -2.094 2.038 31 HE2 PHE 3 HE2 PHE 3 -6.018 2.004 3.137 32 HZ PHE 3 HZ PHE 3 -7.445 0.033 2.757 33 H LEU 4 HN LEU 4 -3.059 0.205 -0.614 34 HA LEU 4 HA LEU 4 -1.000 0.478 -2.629 35 HB2 LEU 4 HB2 LEU 4 -3.695 1.785 -2.703 36 HB3 LEU 4 HB1 LEU 4 -2.659 1.343 -4.048 37 HG LEU 4 HG LEU 4 -3.062 -1.099 -3.109 38 HD11 LEU 4 HD11 LEU 4 -5.055 0.563 -1.755 39 HD12 LEU 4 HD12 LEU 4 -4.411 -1.022 -1.335 40 HD13 LEU 4 HD13 LEU 4 -5.692 -0.882 -2.540 41 HD21 LEU 4 HD21 LEU 4 -3.719 -0.898 -5.271 42 HD22 LEU 4 HD22 LEU 4 -4.593 0.606 -4.981 43 HD23 LEU 4 HD23 LEU 4 -5.320 -0.936 -4.531 44 H ARG 5 HN ARG 5 0.455 2.047 -2.525 45 HA ARG 5 HA ARG 5 -0.342 4.626 -1.342 46 HB2 ARG 5 HB2 ARG 5 1.657 2.877 -0.449 47 HB3 ARG 5 HB1 ARG 5 2.519 4.180 -1.276 48 HG2 ARG 5 HG2 ARG 5 0.388 5.063 0.541 49 HG3 ARG 5 HG1 ARG 5 1.741 4.239 1.318 50 HD2 ARG 5 HD2 ARG 5 2.960 6.086 1.159 51 HD3 ARG 5 HD1 ARG 5 2.805 6.042 -0.597 52 HE ARG 5 HE ARG 5 1.402 7.820 -0.424 53 HH11 ARG 5 HH11 ARG 5 1.288 6.069 2.592 54 HH12 ARG 5 HH12 ARG 5 0.204 7.189 3.345 55 HH21 ARG 5 HH21 ARG 5 -0.024 9.295 0.565 56 HH22 ARG 5 HH22 ARG 5 -0.542 9.020 2.195 57 H HIS 6 HN HIS 6 0.740 6.511 -2.196 58 HA HIS 6 HA HIS 6 2.258 6.283 -4.631 59 HB2 HIS 6 HB2 HIS 6 0.680 7.488 -6.056 60 HB3 HIS 6 HB1 HIS 6 -0.043 5.984 -5.467 61 HD1 HIS 6 HD1 HIS 6 -1.443 8.809 -6.377 62 HD2 HIS 6 HD2 HIS 6 -1.105 7.204 -2.559 63 HE1 HIS 6 HE1 HIS 6 -3.300 9.855 -5.042 64 HE2 HIS 6 HE2 HIS 6 -3.130 8.801 -2.760 Start of MODEL 20 1 H1 HIS 1 HT1 HIS 1 -2.168 -7.793 2.419 2 H2 HIS 1 HT2 HIS 1 -1.544 -9.293 1.864 3 H3 HIS 1 HT3 HIS 1 -1.173 -7.842 1.025 4 HA HIS 1 HA HIS 1 -0.285 -8.685 3.695 5 HB2 HIS 1 HB2 HIS 1 0.777 -8.747 1.000 6 HB3 HIS 1 HB1 HIS 1 1.822 -7.807 2.060 7 HD1 HIS 1 HD1 HIS 1 2.577 -9.130 4.320 8 HD2 HIS 1 HD2 HIS 1 1.123 -11.434 1.183 9 HE1 HIS 1 HE1 HIS 1 3.349 -11.475 4.795 10 HE2 HIS 1 HE2 HIS 1 2.533 -12.835 2.837 11 H ARG 2 HN ARG 2 0.151 -6.082 1.287 12 HA ARG 2 HA ARG 2 0.074 -4.141 3.494 13 HB2 ARG 2 HB2 ARG 2 1.844 -2.844 2.199 14 HB3 ARG 2 HB1 ARG 2 2.385 -4.289 3.042 15 HG2 ARG 2 HG2 ARG 2 1.964 -5.450 0.749 16 HG3 ARG 2 HG1 ARG 2 2.079 -3.806 0.116 17 HD2 ARG 2 HD2 ARG 2 4.283 -3.546 0.998 18 HD3 ARG 2 HD1 ARG 2 4.163 -5.060 1.893 19 HE ARG 2 HE ARG 2 3.810 -5.780 -0.714 20 HH11 ARG 2 HH11 ARG 2 6.287 -4.059 1.041 21 HH12 ARG 2 HH12 ARG 2 7.565 -4.578 -0.006 22 HH21 ARG 2 HH21 ARG 2 5.490 -6.465 -2.092 23 HH22 ARG 2 HH22 ARG 2 7.113 -5.944 -1.785 24 H PHE 3 HN PHE 3 -0.164 -1.850 2.606 25 HA PHE 3 HA PHE 3 -2.312 -1.901 0.642 26 HB2 PHE 3 HB2 PHE 3 -1.977 -0.523 3.022 27 HB3 PHE 3 HB1 PHE 3 -1.700 0.696 1.774 28 HD1 PHE 3 HD1 PHE 3 -3.997 -2.162 1.367 29 HD2 PHE 3 HD2 PHE 3 -3.633 1.996 2.207 30 HE1 PHE 3 HE1 PHE 3 -6.424 -1.896 1.085 31 HE2 PHE 3 HE2 PHE 3 -6.062 2.267 1.924 32 HZ PHE 3 HZ PHE 3 -7.460 0.320 1.363 33 H LEU 4 HN LEU 4 -2.434 0.074 -0.821 34 HA LEU 4 HA LEU 4 0.043 0.162 -2.317 35 HB2 LEU 4 HB2 LEU 4 -2.506 1.523 -3.109 36 HB3 LEU 4 HB1 LEU 4 -1.209 0.945 -4.139 37 HG LEU 4 HG LEU 4 -1.929 -1.403 -3.159 38 HD11 LEU 4 HD11 LEU 4 -3.907 0.334 -2.115 39 HD12 LEU 4 HD12 LEU 4 -3.767 -1.415 -1.948 40 HD13 LEU 4 HD13 LEU 4 -4.670 -0.728 -3.299 41 HD21 LEU 4 HD21 LEU 4 -2.774 -1.808 -5.215 42 HD22 LEU 4 HD22 LEU 4 -2.158 -0.190 -5.550 43 HD23 LEU 4 HD23 LEU 4 -3.862 -0.421 -5.160 44 H ARG 5 HN ARG 5 1.061 2.094 -3.002 45 HA ARG 5 HA ARG 5 0.490 4.415 -1.277 46 HB2 ARG 5 HB2 ARG 5 2.701 3.089 -0.996 47 HB3 ARG 5 HB1 ARG 5 3.181 3.880 -2.503 48 HG2 ARG 5 HG2 ARG 5 2.092 5.661 -0.429 49 HG3 ARG 5 HG1 ARG 5 3.630 4.888 -0.044 50 HD2 ARG 5 HD2 ARG 5 4.687 5.820 -1.936 51 HD3 ARG 5 HD1 ARG 5 3.148 6.291 -2.656 52 HE ARG 5 HE ARG 5 3.162 8.194 -1.377 53 HH11 ARG 5 HH11 ARG 5 5.578 5.986 -0.164 54 HH12 ARG 5 HH12 ARG 5 6.268 7.143 0.924 55 HH21 ARG 5 HH21 ARG 5 4.071 9.716 0.050 56 HH22 ARG 5 HH22 ARG 5 5.414 9.261 1.045 57 H HIS 6 HN HIS 6 0.387 6.427 -2.183 58 HA HIS 6 HA HIS 6 1.162 6.879 -4.924 59 HB2 HIS 6 HB2 HIS 6 -1.062 7.526 -5.714 60 HB3 HIS 6 HB1 HIS 6 -1.046 5.830 -5.210 61 HD1 HIS 6 HD1 HIS 6 -3.174 8.594 -5.046 62 HD2 HIS 6 HD2 HIS 6 -1.904 5.822 -2.223 63 HE1 HIS 6 HE1 HIS 6 -4.891 8.670 -3.210 64 HE2 HIS 6 HE2 HIS 6 -4.150 6.918 -1.558
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