NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
628630 | 6cxq | 30448 | 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 6.906 -3.210 4.872 2 H2 HIS 1 HT2 HIS 1 6.467 -1.739 5.638 3 H3 HIS 1 HT3 HIS 1 7.970 -1.868 4.821 4 HA HIS 1 HA HIS 1 6.659 -0.702 3.380 5 HB2 HIS 1 HB2 HIS 1 7.446 -3.379 2.831 6 HB3 HIS 1 HB1 HIS 1 5.900 -3.123 2.028 7 HD1 HIS 1 HD1 HIS 1 5.829 -1.145 0.255 8 HD2 HIS 1 HD2 HIS 1 9.609 -2.185 1.632 9 HE1 HIS 1 HE1 HIS 1 7.444 -0.113 -1.371 10 HE2 HIS 1 HE2 HIS 1 9.726 -0.680 -0.468 11 H ARG 2 HN ARG 2 4.599 -1.686 1.727 12 HA ARG 2 HA ARG 2 2.363 -2.053 3.516 13 HB2 ARG 2 HB2 ARG 2 1.776 0.092 1.643 14 HB3 ARG 2 HB1 ARG 2 1.507 0.001 3.393 15 HG2 ARG 2 HG2 ARG 2 3.534 0.921 3.903 16 HG3 ARG 2 HG1 ARG 2 4.262 0.285 2.448 17 HD2 ARG 2 HD2 ARG 2 4.164 2.634 2.149 18 HD3 ARG 2 HD1 ARG 2 2.891 1.948 1.142 19 HE ARG 2 HE ARG 2 1.785 2.574 3.628 20 HH11 ARG 2 HH11 ARG 2 3.169 4.211 0.874 21 HH12 ARG 2 HH12 ARG 2 2.231 5.649 1.099 22 HH21 ARG 2 HH21 ARG 2 0.550 4.464 3.926 23 HH22 ARG 2 HH22 ARG 2 0.744 5.793 2.832 24 H PHE 3 HN PHE 3 0.324 -2.501 2.424 25 HA PHE 3 HA PHE 3 0.757 -3.867 -0.108 26 HB2 PHE 3 HB2 PHE 3 -0.803 -4.470 2.108 27 HB3 PHE 3 HB1 PHE 3 -1.966 -3.889 0.918 28 HD1 PHE 3 HD1 PHE 3 -2.141 -6.561 1.943 29 HD2 PHE 3 HD2 PHE 3 0.156 -5.080 -1.313 30 HE1 PHE 3 HE1 PHE 3 -2.178 -8.795 0.908 31 HE2 PHE 3 HE2 PHE 3 0.126 -7.306 -2.356 32 HZ PHE 3 HZ PHE 3 -1.043 -9.168 -1.246 33 H LEU 4 HN LEU 4 0.866 -1.019 0.172 34 HA LEU 4 HA LEU 4 0.179 0.910 -0.717 35 HB2 LEU 4 HB2 LEU 4 -0.403 -1.143 -2.798 36 HB3 LEU 4 HB1 LEU 4 -1.001 0.484 -3.065 37 HG LEU 4 HG LEU 4 1.599 0.975 -2.385 38 HD11 LEU 4 HD11 LEU 4 1.408 -1.768 -3.480 39 HD12 LEU 4 HD12 LEU 4 2.599 -1.059 -2.389 40 HD13 LEU 4 HD13 LEU 4 2.683 -0.731 -4.120 41 HD21 LEU 4 HD21 LEU 4 1.007 0.379 -5.235 42 HD22 LEU 4 HD22 LEU 4 1.778 1.789 -4.508 43 HD23 LEU 4 HD23 LEU 4 0.027 1.597 -4.418 44 H ARG 5 HN ARG 5 -1.888 1.919 -2.004 45 HA ARG 5 HA ARG 5 -4.241 1.133 -0.424 46 HB2 ARG 5 HB2 ARG 5 -4.915 3.526 -0.493 47 HB3 ARG 5 HB1 ARG 5 -3.393 3.249 0.367 48 HG2 ARG 5 HG2 ARG 5 -3.262 3.900 -2.514 49 HG3 ARG 5 HG1 ARG 5 -3.683 5.189 -1.389 50 HD2 ARG 5 HD2 ARG 5 -1.707 5.052 -0.309 51 HD3 ARG 5 HD1 ARG 5 -1.407 3.389 -0.786 52 HE ARG 5 HE ARG 5 -1.275 4.677 -3.134 53 HH11 ARG 5 HH11 ARG 5 0.227 5.345 -0.053 54 HH12 ARG 5 HH12 ARG 5 1.621 6.094 -0.755 55 HH21 ARG 5 HH21 ARG 5 0.560 5.662 -4.056 56 HH22 ARG 5 HH22 ARG 5 1.811 6.275 -3.026 57 H HIS 6 HN HIS 6 -3.320 0.411 -3.214 58 HA HIS 6 HA HIS 6 -4.735 1.676 -5.205 59 HB2 HIS 6 HB2 HIS 6 -4.615 -0.417 -6.459 60 HB3 HIS 6 HB1 HIS 6 -3.096 -0.124 -5.600 61 HD1 HIS 6 HD1 HIS 6 -2.803 -1.551 -3.325 62 HD2 HIS 6 HD2 HIS 6 -5.766 -2.831 -5.942 63 HE1 HIS 6 HE1 HIS 6 -3.341 -3.907 -2.630 64 HE2 HIS 6 HE2 HIS 6 -5.073 -4.691 -4.283 Start of MODEL 2 1 H1 HIS 1 HT1 HIS 1 8.040 -2.096 4.688 2 H2 HIS 1 HT2 HIS 1 6.704 -3.112 5.045 3 H3 HIS 1 HT3 HIS 1 6.686 -1.466 5.529 4 HA HIS 1 HA HIS 1 6.765 -0.812 3.208 5 HB2 HIS 1 HB2 HIS 1 7.601 -3.385 2.815 6 HB3 HIS 1 HB1 HIS 1 5.907 -3.507 2.352 7 HD1 HIS 1 HD1 HIS 1 8.381 -0.699 1.671 8 HD2 HIS 1 HD2 HIS 1 5.981 -3.420 -0.354 9 HE1 HIS 1 HE1 HIS 1 8.609 -0.115 -0.765 10 HE2 HIS 1 HE2 HIS 1 7.217 -1.830 -1.976 11 H ARG 2 HN ARG 2 4.628 -1.844 1.678 12 HA ARG 2 HA ARG 2 2.393 -1.926 3.492 13 HB2 ARG 2 HB2 ARG 2 1.846 0.107 1.512 14 HB3 ARG 2 HB1 ARG 2 1.699 0.174 3.277 15 HG2 ARG 2 HG2 ARG 2 3.769 1.061 3.565 16 HG3 ARG 2 HG1 ARG 2 4.400 0.201 2.179 17 HD2 ARG 2 HD2 ARG 2 2.409 2.184 1.434 18 HD3 ARG 2 HD1 ARG 2 3.794 2.890 2.267 19 HE ARG 2 HE ARG 2 3.740 1.901 -0.386 20 HH11 ARG 2 HH11 ARG 2 5.791 2.095 2.430 21 HH12 ARG 2 HH12 ARG 2 7.262 2.027 1.519 22 HH21 ARG 2 HH21 ARG 2 5.672 1.811 -1.587 23 HH22 ARG 2 HH22 ARG 2 7.195 1.866 -0.763 24 H PHE 3 HN PHE 3 0.354 -2.427 2.485 25 HA PHE 3 HA PHE 3 0.692 -3.900 -0.001 26 HB2 PHE 3 HB2 PHE 3 -0.777 -4.426 2.283 27 HB3 PHE 3 HB1 PHE 3 -1.990 -3.853 1.141 28 HD1 PHE 3 HD1 PHE 3 -2.157 -6.498 2.229 29 HD2 PHE 3 HD2 PHE 3 0.006 -5.125 -1.163 30 HE1 PHE 3 HE1 PHE 3 -2.276 -8.754 1.247 31 HE2 PHE 3 HE2 PHE 3 -0.107 -7.372 -2.153 32 HZ PHE 3 HZ PHE 3 -1.250 -9.191 -0.949 33 H LEU 4 HN LEU 4 0.811 -1.037 0.179 34 HA LEU 4 HA LEU 4 0.095 0.861 -0.758 35 HB2 LEU 4 HB2 LEU 4 -0.820 -1.170 -2.793 36 HB3 LEU 4 HB1 LEU 4 -0.920 0.559 -3.071 37 HG LEU 4 HG LEU 4 1.665 0.434 -2.451 38 HD11 LEU 4 HD11 LEU 4 0.867 -2.343 -3.066 39 HD12 LEU 4 HD12 LEU 4 2.187 -1.733 -2.069 40 HD13 LEU 4 HD13 LEU 4 2.345 -1.753 -3.826 41 HD21 LEU 4 HD21 LEU 4 2.076 0.780 -4.675 42 HD22 LEU 4 HD22 LEU 4 0.334 1.051 -4.635 43 HD23 LEU 4 HD23 LEU 4 0.973 -0.495 -5.191 44 H ARG 5 HN ARG 5 -1.980 1.866 -1.971 45 HA ARG 5 HA ARG 5 -4.281 1.156 -0.286 46 HB2 ARG 5 HB2 ARG 5 -5.002 3.539 -0.643 47 HB3 ARG 5 HB1 ARG 5 -3.513 3.337 0.292 48 HG2 ARG 5 HG2 ARG 5 -3.260 3.703 -2.629 49 HG3 ARG 5 HG1 ARG 5 -3.737 5.098 -1.665 50 HD2 ARG 5 HD2 ARG 5 -1.815 5.056 -0.452 51 HD3 ARG 5 HD1 ARG 5 -1.463 3.377 -0.825 52 HE ARG 5 HE ARG 5 -1.274 4.555 -3.234 53 HH11 ARG 5 HH11 ARG 5 0.119 5.361 -0.135 54 HH12 ARG 5 HH12 ARG 5 1.532 6.092 -0.820 55 HH21 ARG 5 HH21 ARG 5 0.584 5.516 -4.134 56 HH22 ARG 5 HH22 ARG 5 1.796 6.180 -3.089 57 H HIS 6 HN HIS 6 -3.125 1.325 -3.472 58 HA HIS 6 HA HIS 6 -5.217 2.034 -5.058 59 HB2 HIS 6 HB2 HIS 6 -4.313 0.572 -6.763 60 HB3 HIS 6 HB1 HIS 6 -2.978 1.293 -5.851 61 HD1 HIS 6 HD1 HIS 6 -1.315 -0.288 -4.882 62 HD2 HIS 6 HD2 HIS 6 -4.835 -2.199 -5.985 63 HE1 HIS 6 HE1 HIS 6 -0.869 -2.744 -4.579 64 HE2 HIS 6 HE2 HIS 6 -2.983 -3.885 -5.340 Start of MODEL 3 1 H1 HIS 1 HT1 HIS 1 6.565 -1.622 5.529 2 H2 HIS 1 HT2 HIS 1 8.043 -1.826 4.681 3 H3 HIS 1 HT3 HIS 1 6.945 -3.137 4.824 4 HA HIS 1 HA HIS 1 6.724 -0.696 3.220 5 HB2 HIS 1 HB2 HIS 1 7.662 -3.190 2.660 6 HB3 HIS 1 HB1 HIS 1 5.962 -3.385 2.246 7 HD1 HIS 1 HD1 HIS 1 7.890 -0.199 1.667 8 HD2 HIS 1 HD2 HIS 1 6.300 -3.374 -0.491 9 HE1 HIS 1 HE1 HIS 1 8.091 0.463 -0.751 10 HE2 HIS 1 HE2 HIS 1 7.048 -1.438 -2.034 11 H ARG 2 HN ARG 2 4.598 -1.747 1.667 12 HA ARG 2 HA ARG 2 2.402 -1.955 3.526 13 HB2 ARG 2 HB2 ARG 2 1.795 0.094 1.559 14 HB3 ARG 2 HB1 ARG 2 1.595 0.111 3.321 15 HG2 ARG 2 HG2 ARG 2 3.648 1.027 3.696 16 HG3 ARG 2 HG1 ARG 2 4.318 0.277 2.268 17 HD2 ARG 2 HD2 ARG 2 2.285 2.166 1.524 18 HD3 ARG 2 HD1 ARG 2 3.493 2.937 2.551 19 HE ARG 2 HE ARG 2 4.614 1.365 0.421 20 HH11 ARG 2 HH11 ARG 2 3.362 4.498 1.313 21 HH12 ARG 2 HH12 ARG 2 4.233 5.337 0.074 22 HH21 ARG 2 HH21 ARG 2 5.760 2.467 -1.209 23 HH22 ARG 2 HH22 ARG 2 5.593 4.184 -1.359 24 H PHE 3 HN PHE 3 0.344 -2.467 2.529 25 HA PHE 3 HA PHE 3 0.691 -3.954 0.055 26 HB2 PHE 3 HB2 PHE 3 -0.813 -4.421 2.346 27 HB3 PHE 3 HB1 PHE 3 -2.002 -3.909 1.150 28 HD1 PHE 3 HD1 PHE 3 -2.144 -6.513 2.345 29 HD2 PHE 3 HD2 PHE 3 0.056 -5.236 -1.060 30 HE1 PHE 3 HE1 PHE 3 -2.209 -8.807 1.450 31 HE2 PHE 3 HE2 PHE 3 -0.002 -7.522 -1.963 32 HZ PHE 3 HZ PHE 3 -1.137 -9.312 -0.708 33 H LEU 4 HN LEU 4 0.806 -1.086 0.205 34 HA LEU 4 HA LEU 4 0.097 0.797 -0.765 35 HB2 LEU 4 HB2 LEU 4 -0.824 -1.260 -2.771 36 HB3 LEU 4 HB1 LEU 4 -0.914 0.465 -3.073 37 HG LEU 4 HG LEU 4 1.674 0.322 -2.438 38 HD11 LEU 4 HD11 LEU 4 2.171 -1.853 -2.060 39 HD12 LEU 4 HD12 LEU 4 2.330 -1.872 -3.817 40 HD13 LEU 4 HD13 LEU 4 0.844 -2.446 -3.060 41 HD21 LEU 4 HD21 LEU 4 0.176 0.050 -4.972 42 HD22 LEU 4 HD22 LEU 4 1.904 -0.297 -5.031 43 HD23 LEU 4 HD23 LEU 4 1.339 1.275 -4.464 44 H ARG 5 HN ARG 5 -1.967 1.808 -1.967 45 HA ARG 5 HA ARG 5 -4.289 1.080 -0.316 46 HB2 ARG 5 HB2 ARG 5 -4.969 3.486 -0.571 47 HB3 ARG 5 HB1 ARG 5 -3.490 3.221 0.366 48 HG2 ARG 5 HG2 ARG 5 -3.215 3.715 -2.534 49 HG3 ARG 5 HG1 ARG 5 -3.668 5.072 -1.506 50 HD2 ARG 5 HD2 ARG 5 -1.753 4.926 -0.285 51 HD3 ARG 5 HD1 ARG 5 -1.427 3.266 -0.755 52 HE ARG 5 HE ARG 5 -1.219 4.586 -3.090 53 HH11 ARG 5 HH11 ARG 5 0.193 5.165 0.049 54 HH12 ARG 5 HH12 ARG 5 1.623 5.902 -0.591 55 HH21 ARG 5 HH21 ARG 5 0.662 5.556 -3.934 56 HH22 ARG 5 HH22 ARG 5 1.890 6.124 -2.852 57 H HIS 6 HN HIS 6 -3.106 1.278 -3.473 58 HA HIS 6 HA HIS 6 -5.130 2.137 -5.071 59 HB2 HIS 6 HB2 HIS 6 -4.301 0.658 -6.792 60 HB3 HIS 6 HB1 HIS 6 -2.930 1.257 -5.847 61 HD1 HIS 6 HD1 HIS 6 -2.902 -0.701 -3.525 62 HD2 HIS 6 HD2 HIS 6 -3.529 -1.850 -7.469 63 HE1 HIS 6 HE1 HIS 6 -2.261 -3.130 -3.627 64 HE2 HIS 6 HE2 HIS 6 -2.728 -3.825 -6.003 Start of MODEL 4 1 H1 HIS 1 HT1 HIS 1 7.972 -1.987 4.833 2 H2 HIS 1 HT2 HIS 1 6.815 -3.250 4.949 3 H3 HIS 1 HT3 HIS 1 6.478 -1.709 5.627 4 HA HIS 1 HA HIS 1 6.753 -0.817 3.316 5 HB2 HIS 1 HB2 HIS 1 7.526 -3.437 2.862 6 HB3 HIS 1 HB1 HIS 1 5.875 -3.406 2.252 7 HD1 HIS 1 HD1 HIS 1 8.522 -0.694 1.983 8 HD2 HIS 1 HD2 HIS 1 6.248 -3.199 -0.429 9 HE1 HIS 1 HE1 HIS 1 9.016 0.017 -0.378 10 HE2 HIS 1 HE2 HIS 1 7.560 -1.453 -1.815 11 H ARG 2 HN ARG 2 4.635 -1.817 1.703 12 HA ARG 2 HA ARG 2 2.370 -1.922 3.480 13 HB2 ARG 2 HB2 ARG 2 1.865 0.140 1.516 14 HB3 ARG 2 HB1 ARG 2 1.684 0.183 3.279 15 HG2 ARG 2 HG2 ARG 2 3.752 1.056 3.621 16 HG3 ARG 2 HG1 ARG 2 4.407 0.215 2.235 17 HD2 ARG 2 HD2 ARG 2 2.452 2.185 1.428 18 HD3 ARG 2 HD1 ARG 2 3.751 2.912 2.372 19 HE ARG 2 HE ARG 2 5.082 1.387 0.585 20 HH11 ARG 2 HH11 ARG 2 2.574 3.792 0.250 21 HH12 ARG 2 HH12 ARG 2 3.102 4.304 -1.318 22 HH21 ARG 2 HH21 ARG 2 5.777 2.061 -1.477 23 HH22 ARG 2 HH22 ARG 2 4.919 3.322 -2.298 24 H PHE 3 HN PHE 3 0.360 -2.446 2.449 25 HA PHE 3 HA PHE 3 0.737 -3.865 -0.062 26 HB2 PHE 3 HB2 PHE 3 -0.773 -4.421 2.202 27 HB3 PHE 3 HB1 PHE 3 -1.962 -3.875 1.022 28 HD1 PHE 3 HD1 PHE 3 -2.100 -6.522 2.115 29 HD2 PHE 3 HD2 PHE 3 0.122 -5.109 -1.222 30 HE1 PHE 3 HE1 PHE 3 -2.144 -8.782 1.135 31 HE2 PHE 3 HE2 PHE 3 0.084 -7.360 -2.209 32 HZ PHE 3 HZ PHE 3 -1.051 -9.202 -1.031 33 H LEU 4 HN LEU 4 0.846 -1.013 0.145 34 HA LEU 4 HA LEU 4 0.133 0.893 -0.773 35 HB2 LEU 4 HB2 LEU 4 -0.803 -1.105 -2.833 36 HB3 LEU 4 HB1 LEU 4 -0.862 0.629 -3.090 37 HG LEU 4 HG LEU 4 1.708 0.469 -2.483 38 HD11 LEU 4 HD11 LEU 4 2.716 -1.579 -3.308 39 HD12 LEU 4 HD12 LEU 4 1.119 -2.262 -3.615 40 HD13 LEU 4 HD13 LEU 4 1.631 -1.926 -1.961 41 HD21 LEU 4 HD21 LEU 4 0.590 1.219 -4.619 42 HD22 LEU 4 HD22 LEU 4 0.760 -0.442 -5.188 43 HD23 LEU 4 HD23 LEU 4 2.194 0.508 -4.797 44 H ARG 5 HN ARG 5 -1.957 1.892 -2.004 45 HA ARG 5 HA ARG 5 -4.243 1.189 -0.294 46 HB2 ARG 5 HB2 ARG 5 -4.963 3.569 -0.636 47 HB3 ARG 5 HB1 ARG 5 -3.455 3.370 0.269 48 HG2 ARG 5 HG2 ARG 5 -3.264 3.733 -2.657 49 HG3 ARG 5 HG1 ARG 5 -3.721 5.128 -1.685 50 HD2 ARG 5 HD2 ARG 5 -1.774 5.090 -0.514 51 HD3 ARG 5 HD1 ARG 5 -1.431 3.409 -0.890 52 HE ARG 5 HE ARG 5 -1.291 4.580 -3.305 53 HH11 ARG 5 HH11 ARG 5 0.165 5.400 -0.239 54 HH12 ARG 5 HH12 ARG 5 1.563 6.128 -0.956 55 HH21 ARG 5 HH21 ARG 5 0.548 5.539 -4.248 56 HH22 ARG 5 HH22 ARG 5 1.780 6.207 -3.231 57 H HIS 6 HN HIS 6 -3.140 1.141 -3.458 58 HA HIS 6 HA HIS 6 -5.174 1.940 -5.083 59 HB2 HIS 6 HB2 HIS 6 -4.437 0.254 -6.686 60 HB3 HIS 6 HB1 HIS 6 -3.042 0.989 -5.882 61 HD1 HIS 6 HD1 HIS 6 -3.688 -2.067 -7.158 62 HD2 HIS 6 HD2 HIS 6 -2.805 -0.902 -3.268 63 HE1 HIS 6 HE1 HIS 6 -2.784 -4.124 -6.028 64 HE2 HIS 6 HE2 HIS 6 -2.341 -3.417 -3.651 Start of MODEL 5 1 H1 HIS 1 HT1 HIS 1 6.452 -1.783 5.626 2 H2 HIS 1 HT2 HIS 1 7.956 -1.976 4.822 3 H3 HIS 1 HT3 HIS 1 6.845 -3.281 4.892 4 HA HIS 1 HA HIS 1 6.700 -0.797 3.348 5 HB2 HIS 1 HB2 HIS 1 7.417 -3.490 2.853 6 HB3 HIS 1 HB1 HIS 1 5.861 -3.243 2.068 7 HD1 HIS 1 HD1 HIS 1 5.991 -0.630 0.771 8 HD2 HIS 1 HD2 HIS 1 9.359 -3.048 1.045 9 HE1 HIS 1 HE1 HIS 1 7.535 0.160 -1.049 10 HE2 HIS 1 HE2 HIS 1 9.603 -1.258 -0.805 11 H ARG 2 HN ARG 2 4.610 -1.758 1.702 12 HA ARG 2 HA ARG 2 2.353 -2.013 3.478 13 HB2 ARG 2 HB2 ARG 2 1.811 0.125 1.599 14 HB3 ARG 2 HB1 ARG 2 1.594 0.074 3.357 15 HG2 ARG 2 HG2 ARG 2 3.645 0.963 3.787 16 HG3 ARG 2 HG1 ARG 2 4.331 0.239 2.352 17 HD2 ARG 2 HD2 ARG 2 2.328 2.197 1.657 18 HD3 ARG 2 HD1 ARG 2 3.584 2.901 2.674 19 HE ARG 2 HE ARG 2 4.998 1.553 0.810 20 HH11 ARG 2 HH11 ARG 2 2.415 3.891 0.602 21 HH12 ARG 2 HH12 ARG 2 2.950 4.532 -0.915 22 HH21 ARG 2 HH21 ARG 2 5.703 2.396 -1.185 23 HH22 ARG 2 HH22 ARG 2 4.816 3.684 -1.930 24 H PHE 3 HN PHE 3 0.327 -2.467 2.404 25 HA PHE 3 HA PHE 3 0.730 -3.819 -0.140 26 HB2 PHE 3 HB2 PHE 3 -0.802 -4.443 2.084 27 HB3 PHE 3 HB1 PHE 3 -1.981 -3.835 0.925 28 HD1 PHE 3 HD1 PHE 3 -2.164 -6.520 1.906 29 HD2 PHE 3 HD2 PHE 3 0.097 -5.006 -1.360 30 HE1 PHE 3 HE1 PHE 3 -2.236 -8.737 0.836 31 HE2 PHE 3 HE2 PHE 3 0.031 -7.214 -2.438 32 HZ PHE 3 HZ PHE 3 -1.138 -9.085 -1.341 33 H LEU 4 HN LEU 4 0.843 -0.970 0.161 34 HA LEU 4 HA LEU 4 0.148 0.965 -0.711 35 HB2 LEU 4 HB2 LEU 4 -0.427 -1.082 -2.795 36 HB3 LEU 4 HB1 LEU 4 -1.065 0.531 -3.052 37 HG LEU 4 HG LEU 4 1.500 1.131 -2.432 38 HD11 LEU 4 HD11 LEU 4 1.699 -1.548 -2.542 39 HD12 LEU 4 HD12 LEU 4 3.013 -0.451 -2.965 40 HD13 LEU 4 HD13 LEU 4 2.002 -1.145 -4.232 41 HD21 LEU 4 HD21 LEU 4 0.938 0.344 -5.245 42 HD22 LEU 4 HD22 LEU 4 1.673 1.814 -4.607 43 HD23 LEU 4 HD23 LEU 4 -0.072 1.582 -4.497 44 H ARG 5 HN ARG 5 -1.935 1.969 -1.986 45 HA ARG 5 HA ARG 5 -4.227 1.277 -0.284 46 HB2 ARG 5 HB2 ARG 5 -4.976 3.636 -0.722 47 HB3 ARG 5 HB1 ARG 5 -3.475 3.486 0.205 48 HG2 ARG 5 HG2 ARG 5 -3.253 3.740 -2.730 49 HG3 ARG 5 HG1 ARG 5 -3.741 5.167 -1.818 50 HD2 ARG 5 HD2 ARG 5 -1.807 5.212 -0.635 51 HD3 ARG 5 HD1 ARG 5 -1.446 3.515 -0.911 52 HE ARG 5 HE ARG 5 -1.281 4.557 -3.387 53 HH11 ARG 5 HH11 ARG 5 0.132 5.534 -0.347 54 HH12 ARG 5 HH12 ARG 5 1.542 6.222 -1.080 55 HH21 ARG 5 HH21 ARG 5 0.575 5.462 -4.352 56 HH22 ARG 5 HH22 ARG 5 1.793 6.181 -3.353 57 H HIS 6 HN HIS 6 -3.117 1.026 -3.405 58 HA HIS 6 HA HIS 6 -5.094 1.776 -5.116 59 HB2 HIS 6 HB2 HIS 6 -4.444 -0.193 -6.518 60 HB3 HIS 6 HB1 HIS 6 -3.071 0.762 -5.938 61 HD1 HIS 6 HD1 HIS 6 -4.990 -2.252 -4.587 62 HD2 HIS 6 HD2 HIS 6 -1.104 -0.885 -5.129 63 HE1 HIS 6 HE1 HIS 6 -3.505 -4.084 -3.713 64 HE2 HIS 6 HE2 HIS 6 -1.158 -3.275 -4.144 Start of MODEL 6 1 H1 HIS 1 HT1 HIS 1 7.900 -1.943 4.886 2 H2 HIS 1 HT2 HIS 1 6.775 -3.237 4.959 3 H3 HIS 1 HT3 HIS 1 6.388 -1.719 5.661 4 HA HIS 1 HA HIS 1 6.680 -0.777 3.371 5 HB2 HIS 1 HB2 HIS 1 7.411 -3.461 2.923 6 HB3 HIS 1 HB1 HIS 1 5.842 -3.267 2.149 7 HD1 HIS 1 HD1 HIS 1 8.323 -0.456 2.278 8 HD2 HIS 1 HD2 HIS 1 6.894 -3.268 -0.427 9 HE1 HIS 1 HE1 HIS 1 9.215 0.254 0.036 10 HE2 HIS 1 HE2 HIS 1 8.411 -1.513 -1.570 11 H ARG 2 HN ARG 2 4.606 -1.774 1.710 12 HA ARG 2 HA ARG 2 2.321 -1.950 3.461 13 HB2 ARG 2 HB2 ARG 2 1.835 0.131 1.501 14 HB3 ARG 2 HB1 ARG 2 1.581 0.139 3.256 15 HG2 ARG 2 HG2 ARG 2 3.631 1.024 3.698 16 HG3 ARG 2 HG1 ARG 2 4.341 0.243 2.306 17 HD2 ARG 2 HD2 ARG 2 2.385 2.178 1.467 18 HD3 ARG 2 HD1 ARG 2 3.581 2.925 2.526 19 HE ARG 2 HE ARG 2 5.003 1.425 0.698 20 HH11 ARG 2 HH11 ARG 2 2.786 4.118 0.603 21 HH12 ARG 2 HH12 ARG 2 3.476 4.797 -0.832 22 HH21 ARG 2 HH21 ARG 2 5.911 2.316 -1.191 23 HH22 ARG 2 HH22 ARG 2 5.250 3.773 -1.852 24 H PHE 3 HN PHE 3 0.323 -2.465 2.393 25 HA PHE 3 HA PHE 3 0.745 -3.875 -0.116 26 HB2 PHE 3 HB2 PHE 3 -0.835 -4.401 2.125 27 HB3 PHE 3 HB1 PHE 3 -1.980 -3.892 0.885 28 HD1 PHE 3 HD1 PHE 3 -2.127 -6.516 2.041 29 HD2 PHE 3 HD2 PHE 3 0.191 -5.156 -1.252 30 HE1 PHE 3 HE1 PHE 3 -2.113 -8.799 1.115 31 HE2 PHE 3 HE2 PHE 3 0.211 -7.430 -2.186 32 HZ PHE 3 HZ PHE 3 -0.943 -9.256 -1.004 33 H LEU 4 HN LEU 4 0.868 -1.027 0.093 34 HA LEU 4 HA LEU 4 0.213 0.874 -0.873 35 HB2 LEU 4 HB2 LEU 4 -0.644 -1.217 -2.843 36 HB3 LEU 4 HB1 LEU 4 -1.042 0.464 -3.143 37 HG LEU 4 HG LEU 4 1.598 0.705 -2.632 38 HD11 LEU 4 HD11 LEU 4 1.111 -2.110 -3.388 39 HD12 LEU 4 HD12 LEU 4 2.415 -1.395 -2.441 40 HD13 LEU 4 HD13 LEU 4 2.442 -1.287 -4.201 41 HD21 LEU 4 HD21 LEU 4 1.777 1.275 -4.829 42 HD22 LEU 4 HD22 LEU 4 0.019 1.239 -4.692 43 HD23 LEU 4 HD23 LEU 4 0.878 -0.136 -5.385 44 H ARG 5 HN ARG 5 -1.893 1.904 -2.070 45 HA ARG 5 HA ARG 5 -4.116 1.349 -0.231 46 HB2 ARG 5 HB2 ARG 5 -4.825 3.707 -0.758 47 HB3 ARG 5 HB1 ARG 5 -3.292 3.558 0.113 48 HG2 ARG 5 HG2 ARG 5 -3.187 3.663 -2.837 49 HG3 ARG 5 HG1 ARG 5 -3.597 5.146 -1.978 50 HD2 ARG 5 HD2 ARG 5 -1.614 5.194 -0.881 51 HD3 ARG 5 HD1 ARG 5 -1.311 3.476 -1.081 52 HE ARG 5 HE ARG 5 -1.228 4.393 -3.614 53 HH11 ARG 5 HH11 ARG 5 0.361 5.439 -0.686 54 HH12 ARG 5 HH12 ARG 5 1.761 6.037 -1.510 55 HH21 ARG 5 HH21 ARG 5 0.615 5.179 -4.699 56 HH22 ARG 5 HH22 ARG 5 1.906 5.890 -3.788 57 H HIS 6 HN HIS 6 -3.150 1.255 -3.490 58 HA HIS 6 HA HIS 6 -5.337 1.853 -4.992 59 HB2 HIS 6 HB2 HIS 6 -4.554 0.234 -6.626 60 HB3 HIS 6 HB1 HIS 6 -3.170 1.052 -5.886 61 HD1 HIS 6 HD1 HIS 6 -3.868 -1.077 -3.303 62 HD2 HIS 6 HD2 HIS 6 -2.505 -1.790 -7.163 63 HE1 HIS 6 HE1 HIS 6 -2.734 -3.319 -3.212 64 HE2 HIS 6 HE2 HIS 6 -1.833 -3.684 -5.536 Start of MODEL 7 1 H1 HIS 1 HT1 HIS 1 6.512 -1.837 5.568 2 H2 HIS 1 HT2 HIS 1 8.001 -1.950 4.721 3 H3 HIS 1 HT3 HIS 1 6.925 -3.288 4.755 4 HA HIS 1 HA HIS 1 6.673 -0.736 3.338 5 HB2 HIS 1 HB2 HIS 1 7.448 -3.390 2.695 6 HB3 HIS 1 HB1 HIS 1 5.880 -3.126 1.941 7 HD1 HIS 1 HD1 HIS 1 6.349 -0.076 1.275 8 HD2 HIS 1 HD2 HIS 1 8.962 -3.187 0.406 9 HE1 HIS 1 HE1 HIS 1 7.759 0.746 -0.638 10 HE2 HIS 1 HE2 HIS 1 9.393 -1.119 -1.086 11 H ARG 2 HN ARG 2 4.582 -1.666 1.689 12 HA ARG 2 HA ARG 2 2.374 -2.070 3.505 13 HB2 ARG 2 HB2 ARG 2 1.775 0.123 1.687 14 HB3 ARG 2 HB1 ARG 2 1.510 -0.016 3.435 15 HG2 ARG 2 HG2 ARG 2 3.557 0.861 3.965 16 HG3 ARG 2 HG1 ARG 2 4.259 0.300 2.467 17 HD2 ARG 2 HD2 ARG 2 4.167 2.620 2.188 18 HD3 ARG 2 HD1 ARG 2 2.758 2.027 1.311 19 HE ARG 2 HE ARG 2 1.766 2.544 3.767 20 HH11 ARG 2 HH11 ARG 2 3.666 4.435 1.532 21 HH12 ARG 2 HH12 ARG 2 3.007 5.948 2.058 22 HH21 ARG 2 HH21 ARG 2 0.898 4.533 4.460 23 HH22 ARG 2 HH22 ARG 2 1.437 6.004 3.720 24 H PHE 3 HN PHE 3 0.323 -2.510 2.444 25 HA PHE 3 HA PHE 3 0.713 -3.825 -0.118 26 HB2 PHE 3 HB2 PHE 3 -0.827 -4.447 2.108 27 HB3 PHE 3 HB1 PHE 3 -1.999 -3.845 0.937 28 HD1 PHE 3 HD1 PHE 3 -2.171 -6.528 1.938 29 HD2 PHE 3 HD2 PHE 3 0.086 -5.021 -1.334 30 HE1 PHE 3 HE1 PHE 3 -2.232 -8.751 0.879 31 HE2 PHE 3 HE2 PHE 3 0.031 -7.235 -2.401 32 HZ PHE 3 HZ PHE 3 -1.130 -9.105 -1.295 33 H LEU 4 HN LEU 4 0.828 -0.975 0.215 34 HA LEU 4 HA LEU 4 0.117 0.975 -0.617 35 HB2 LEU 4 HB2 LEU 4 -0.711 -0.920 -2.816 36 HB3 LEU 4 HB1 LEU 4 -0.757 0.824 -2.986 37 HG LEU 4 HG LEU 4 1.776 0.648 -2.286 38 HD11 LEU 4 HD11 LEU 4 1.246 -1.966 -2.100 39 HD12 LEU 4 HD12 LEU 4 2.831 -1.335 -2.549 40 HD13 LEU 4 HD13 LEU 4 1.716 -1.889 -3.798 41 HD21 LEU 4 HD21 LEU 4 0.917 1.531 -4.406 42 HD22 LEU 4 HD22 LEU 4 0.795 -0.113 -5.034 43 HD23 LEU 4 HD23 LEU 4 2.374 0.565 -4.640 44 H ARG 5 HN ARG 5 -1.951 1.976 -1.931 45 HA ARG 5 HA ARG 5 -4.282 1.191 -0.321 46 HB2 ARG 5 HB2 ARG 5 -5.047 3.556 -0.652 47 HB3 ARG 5 HB1 ARG 5 -3.562 3.383 0.296 48 HG2 ARG 5 HG2 ARG 5 -3.292 3.787 -2.618 49 HG3 ARG 5 HG1 ARG 5 -3.815 5.159 -1.644 50 HD2 ARG 5 HD2 ARG 5 -1.903 5.172 -0.428 51 HD3 ARG 5 HD1 ARG 5 -1.515 3.495 -0.776 52 HE ARG 5 HE ARG 5 -1.316 4.649 -3.197 53 HH11 ARG 5 HH11 ARG 5 0.023 5.514 -0.090 54 HH12 ARG 5 HH12 ARG 5 1.432 6.260 -0.765 55 HH21 ARG 5 HH21 ARG 5 0.538 5.631 -4.085 56 HH22 ARG 5 HH22 ARG 5 1.724 6.327 -3.032 57 H HIS 6 HN HIS 6 -3.102 0.928 -3.366 58 HA HIS 6 HA HIS 6 -4.965 1.802 -5.155 59 HB2 HIS 6 HB2 HIS 6 -4.301 -0.047 -6.606 60 HB3 HIS 6 HB1 HIS 6 -2.890 0.621 -5.773 61 HD1 HIS 6 HD1 HIS 6 -4.014 -2.485 -6.797 62 HD2 HIS 6 HD2 HIS 6 -2.673 -1.067 -3.129 63 HE1 HIS 6 HE1 HIS 6 -3.283 -4.521 -5.517 64 HE2 HIS 6 HE2 HIS 6 -2.388 -3.629 -3.337 Start of MODEL 8 1 H1 HIS 1 HT1 HIS 1 6.846 -1.571 5.572 2 H2 HIS 1 HT2 HIS 1 7.946 -2.512 4.649 3 H3 HIS 1 HT3 HIS 1 6.435 -3.173 5.123 4 HA HIS 1 HA HIS 1 6.694 -0.800 3.411 5 HB2 HIS 1 HB2 HIS 1 7.561 -3.342 2.759 6 HB3 HIS 1 HB1 HIS 1 5.905 -3.338 2.162 7 HD1 HIS 1 HD1 HIS 1 9.115 -1.353 1.806 8 HD2 HIS 1 HD2 HIS 1 5.564 -2.071 -0.230 9 HE1 HIS 1 HE1 HIS 1 9.386 -0.240 -0.433 10 HE2 HIS 1 HE2 HIS 1 7.192 -0.614 -1.614 11 H ARG 2 HN ARG 2 4.613 -1.730 1.719 12 HA ARG 2 HA ARG 2 2.351 -2.034 3.480 13 HB2 ARG 2 HB2 ARG 2 1.814 0.146 1.646 14 HB3 ARG 2 HB1 ARG 2 1.582 0.053 3.401 15 HG2 ARG 2 HG2 ARG 2 3.626 0.938 3.869 16 HG3 ARG 2 HG1 ARG 2 4.327 0.249 2.424 17 HD2 ARG 2 HD2 ARG 2 4.312 2.578 2.048 18 HD3 ARG 2 HD1 ARG 2 2.972 1.934 1.101 19 HE ARG 2 HE ARG 2 1.510 3.085 2.439 20 HH11 ARG 2 HH11 ARG 2 4.651 3.039 3.960 21 HH12 ARG 2 HH12 ARG 2 4.210 4.174 5.191 22 HH21 ARG 2 HH21 ARG 2 0.928 4.579 4.057 23 HH22 ARG 2 HH22 ARG 2 2.096 5.048 5.247 24 H PHE 3 HN PHE 3 0.338 -2.494 2.394 25 HA PHE 3 HA PHE 3 0.754 -3.783 -0.178 26 HB2 PHE 3 HB2 PHE 3 -0.730 -4.528 1.994 27 HB3 PHE 3 HB1 PHE 3 -1.948 -3.787 0.959 28 HD1 PHE 3 HD1 PHE 3 -2.199 -6.536 1.699 29 HD2 PHE 3 HD2 PHE 3 -0.005 -4.821 -1.513 30 HE1 PHE 3 HE1 PHE 3 -2.400 -8.644 0.443 31 HE2 PHE 3 HE2 PHE 3 -0.200 -6.922 -2.776 32 HZ PHE 3 HZ PHE 3 -1.400 -8.838 -1.799 33 H LEU 4 HN LEU 4 0.865 -0.941 0.168 34 HA LEU 4 HA LEU 4 0.153 1.012 -0.653 35 HB2 LEU 4 HB2 LEU 4 -0.809 -0.796 -2.878 36 HB3 LEU 4 HB1 LEU 4 -0.621 0.943 -3.005 37 HG LEU 4 HG LEU 4 1.845 0.543 -2.416 38 HD11 LEU 4 HD11 LEU 4 1.878 -1.660 -1.629 39 HD12 LEU 4 HD12 LEU 4 2.587 -1.754 -3.242 40 HD13 LEU 4 HD13 LEU 4 0.915 -2.252 -2.983 41 HD21 LEU 4 HD21 LEU 4 1.453 1.257 -4.581 42 HD22 LEU 4 HD22 LEU 4 0.500 -0.169 -4.989 43 HD23 LEU 4 HD23 LEU 4 2.252 -0.294 -4.838 44 H ARG 5 HN ARG 5 -1.933 1.999 -1.975 45 HA ARG 5 HA ARG 5 -4.257 1.200 -0.360 46 HB2 ARG 5 HB2 ARG 5 -5.012 3.568 -0.596 47 HB3 ARG 5 HB1 ARG 5 -3.499 3.379 0.302 48 HG2 ARG 5 HG2 ARG 5 -3.326 3.857 -2.609 49 HG3 ARG 5 HG1 ARG 5 -3.811 5.201 -1.579 50 HD2 ARG 5 HD2 ARG 5 -1.856 5.194 -0.449 51 HD3 ARG 5 HD1 ARG 5 -1.495 3.515 -0.815 52 HE ARG 5 HE ARG 5 -1.355 4.666 -3.236 53 HH11 ARG 5 HH11 ARG 5 0.071 5.542 -0.171 54 HH12 ARG 5 HH12 ARG 5 1.461 6.285 -0.888 55 HH21 ARG 5 HH21 ARG 5 0.474 5.643 -4.179 56 HH22 ARG 5 HH22 ARG 5 1.690 6.342 -3.163 57 H HIS 6 HN HIS 6 -3.201 0.613 -3.262 58 HA HIS 6 HA HIS 6 -4.894 1.661 -5.161 59 HB2 HIS 6 HB2 HIS 6 -4.476 -0.394 -6.465 60 HB3 HIS 6 HB1 HIS 6 -2.995 0.241 -5.733 61 HD1 HIS 6 HD1 HIS 6 -3.534 -2.782 -6.609 62 HD2 HIS 6 HD2 HIS 6 -3.678 -1.262 -2.745 63 HE1 HIS 6 HE1 HIS 6 -3.135 -4.751 -5.098 64 HE2 HIS 6 HE2 HIS 6 -3.145 -3.793 -2.767 Start of MODEL 9 1 H1 HIS 1 HT1 HIS 1 8.145 -1.743 4.594 2 H2 HIS 1 HT2 HIS 1 7.030 -3.031 4.811 3 H3 HIS 1 HT3 HIS 1 6.697 -1.483 5.473 4 HA HIS 1 HA HIS 1 6.783 -0.629 3.145 5 HB2 HIS 1 HB2 HIS 1 6.301 -3.552 2.528 6 HB3 HIS 1 HB1 HIS 1 6.506 -2.231 1.383 7 HD1 HIS 1 HD1 HIS 1 9.090 -0.999 2.611 8 HD2 HIS 1 HD2 HIS 1 8.499 -5.044 1.867 9 HE1 HIS 1 HE1 HIS 1 11.393 -1.987 2.397 10 HE2 HIS 1 HE2 HIS 1 11.011 -4.451 2.037 11 H ARG 2 HN ARG 2 4.626 -1.739 1.664 12 HA ARG 2 HA ARG 2 2.478 -1.898 3.584 13 HB2 ARG 2 HB2 ARG 2 1.816 0.071 1.553 14 HB3 ARG 2 HB1 ARG 2 1.646 0.150 3.316 15 HG2 ARG 2 HG2 ARG 2 3.704 1.086 3.622 16 HG3 ARG 2 HG1 ARG 2 4.347 0.297 2.202 17 HD2 ARG 2 HD2 ARG 2 2.289 2.141 1.433 18 HD3 ARG 2 HD1 ARG 2 3.491 2.959 2.429 19 HE ARG 2 HE ARG 2 4.612 1.345 0.326 20 HH11 ARG 2 HH11 ARG 2 3.360 4.491 1.175 21 HH12 ARG 2 HH12 ARG 2 4.220 5.311 -0.085 22 HH21 ARG 2 HH21 ARG 2 5.743 2.422 -1.331 23 HH22 ARG 2 HH22 ARG 2 5.572 4.137 -1.508 24 H PHE 3 HN PHE 3 0.396 -2.453 2.656 25 HA PHE 3 HA PHE 3 0.691 -4.040 0.238 26 HB2 PHE 3 HB2 PHE 3 -0.775 -4.396 2.584 27 HB3 PHE 3 HB1 PHE 3 -1.980 -3.970 1.371 28 HD1 PHE 3 HD1 PHE 3 -2.073 -6.503 2.719 29 HD2 PHE 3 HD2 PHE 3 0.071 -5.396 -0.780 30 HE1 PHE 3 HE1 PHE 3 -2.114 -8.846 1.959 31 HE2 PHE 3 HE2 PHE 3 0.036 -7.731 -1.549 32 HZ PHE 3 HZ PHE 3 -1.059 -9.461 -0.180 33 H LEU 4 HN LEU 4 0.804 -1.171 0.262 34 HA LEU 4 HA LEU 4 0.054 0.677 -0.749 35 HB2 LEU 4 HB2 LEU 4 -0.929 -1.408 -2.704 36 HB3 LEU 4 HB1 LEU 4 -0.864 0.310 -3.047 37 HG LEU 4 HG LEU 4 1.688 -0.035 -2.361 38 HD11 LEU 4 HD11 LEU 4 0.669 -2.744 -3.078 39 HD12 LEU 4 HD12 LEU 4 1.850 -2.271 -1.857 40 HD13 LEU 4 HD13 LEU 4 2.297 -2.270 -3.563 41 HD21 LEU 4 HD21 LEU 4 1.918 -0.740 -4.928 42 HD22 LEU 4 HD22 LEU 4 1.461 0.886 -4.418 43 HD23 LEU 4 HD23 LEU 4 0.220 -0.263 -4.918 44 H ARG 5 HN ARG 5 -2.062 1.551 -2.055 45 HA ARG 5 HA ARG 5 -4.448 0.678 -0.602 46 HB2 ARG 5 HB2 ARG 5 -5.063 3.049 -0.187 47 HB3 ARG 5 HB1 ARG 5 -3.599 2.544 0.670 48 HG2 ARG 5 HG2 ARG 5 -3.298 3.800 -1.993 49 HG3 ARG 5 HG1 ARG 5 -3.740 4.826 -0.629 50 HD2 ARG 5 HD2 ARG 5 -1.831 4.343 0.497 51 HD3 ARG 5 HD1 ARG 5 -1.533 2.854 -0.384 52 HE ARG 5 HE ARG 5 -1.272 4.705 -2.307 53 HH11 ARG 5 HH11 ARG 5 0.093 4.503 0.901 54 HH12 ARG 5 HH12 ARG 5 1.530 5.373 0.480 55 HH21 ARG 5 HH21 ARG 5 0.619 5.848 -2.861 56 HH22 ARG 5 HH22 ARG 5 1.828 6.137 -1.655 57 H HIS 6 HN HIS 6 -3.291 0.683 -3.464 58 HA HIS 6 HA HIS 6 -4.711 2.370 -5.128 59 HB2 HIS 6 HB2 HIS 6 -4.345 0.723 -6.894 60 HB3 HIS 6 HB1 HIS 6 -2.898 0.880 -5.888 61 HD1 HIS 6 HD1 HIS 6 -4.786 -1.622 -7.483 62 HD2 HIS 6 HD2 HIS 6 -3.070 -1.292 -3.713 63 HE1 HIS 6 HE1 HIS 6 -4.572 -3.979 -6.633 64 HE2 HIS 6 HE2 HIS 6 -3.608 -3.749 -4.317 Start of MODEL 10 1 H1 HIS 1 HT1 HIS 1 6.719 -3.152 5.047 2 H2 HIS 1 HT2 HIS 1 6.647 -1.519 5.570 3 H3 HIS 1 HT3 HIS 1 8.033 -2.095 4.737 4 HA HIS 1 HA HIS 1 6.775 -0.820 3.253 5 HB2 HIS 1 HB2 HIS 1 6.176 -3.725 2.664 6 HB3 HIS 1 HB1 HIS 1 6.518 -2.440 1.512 7 HD1 HIS 1 HD1 HIS 1 9.108 -1.304 2.416 8 HD2 HIS 1 HD2 HIS 1 8.307 -5.377 2.599 9 HE1 HIS 1 HE1 HIS 1 11.356 -2.430 2.458 10 HE2 HIS 1 HE2 HIS 1 10.846 -4.889 2.666 11 H ARG 2 HN ARG 2 4.642 -1.844 1.695 12 HA ARG 2 HA ARG 2 2.396 -1.930 3.495 13 HB2 ARG 2 HB2 ARG 2 1.849 0.119 1.542 14 HB3 ARG 2 HB1 ARG 2 1.733 0.181 3.309 15 HG2 ARG 2 HG2 ARG 2 3.794 1.080 3.560 16 HG3 ARG 2 HG1 ARG 2 4.420 0.186 2.194 17 HD2 ARG 2 HD2 ARG 2 2.438 2.202 1.459 18 HD3 ARG 2 HD1 ARG 2 3.892 2.869 2.199 19 HE ARG 2 HE ARG 2 4.422 0.964 0.112 20 HH11 ARG 2 HH11 ARG 2 3.773 4.318 0.830 21 HH12 ARG 2 HH12 ARG 2 4.529 4.903 -0.614 22 HH21 ARG 2 HH21 ARG 2 5.417 1.733 -1.789 23 HH22 ARG 2 HH22 ARG 2 5.462 3.436 -2.100 24 H PHE 3 HN PHE 3 0.371 -2.445 2.485 25 HA PHE 3 HA PHE 3 0.717 -3.879 -0.022 26 HB2 PHE 3 HB2 PHE 3 -0.782 -4.405 2.262 27 HB3 PHE 3 HB1 PHE 3 -1.973 -3.875 1.077 28 HD1 PHE 3 HD1 PHE 3 -2.105 -6.507 2.210 29 HD2 PHE 3 HD2 PHE 3 0.103 -5.141 -1.156 30 HE1 PHE 3 HE1 PHE 3 -2.152 -8.781 1.263 31 HE2 PHE 3 HE2 PHE 3 0.063 -7.406 -2.110 32 HZ PHE 3 HZ PHE 3 -1.066 -9.231 -0.901 33 H LEU 4 HN LEU 4 0.836 -1.023 0.181 34 HA LEU 4 HA LEU 4 0.109 0.887 -0.724 35 HB2 LEU 4 HB2 LEU 4 -0.480 -1.217 -2.752 36 HB3 LEU 4 HB1 LEU 4 -1.098 0.398 -3.046 37 HG LEU 4 HG LEU 4 1.471 0.986 -2.450 38 HD11 LEU 4 HD11 LEU 4 1.510 -1.727 -3.760 39 HD12 LEU 4 HD12 LEU 4 2.161 -1.307 -2.176 40 HD13 LEU 4 HD13 LEU 4 2.896 -0.643 -3.636 41 HD21 LEU 4 HD21 LEU 4 1.754 1.433 -4.732 42 HD22 LEU 4 HD22 LEU 4 0.014 1.551 -4.468 43 HD23 LEU 4 HD23 LEU 4 0.697 0.106 -5.213 44 H ARG 5 HN ARG 5 -1.988 1.850 -2.000 45 HA ARG 5 HA ARG 5 -4.303 1.077 -0.357 46 HB2 ARG 5 HB2 ARG 5 -5.015 3.470 -0.535 47 HB3 ARG 5 HB1 ARG 5 -3.519 3.215 0.375 48 HG2 ARG 5 HG2 ARG 5 -3.298 3.787 -2.517 49 HG3 ARG 5 HG1 ARG 5 -3.762 5.107 -1.447 50 HD2 ARG 5 HD2 ARG 5 -1.825 4.968 -0.259 51 HD3 ARG 5 HD1 ARG 5 -1.475 3.327 -0.777 52 HE ARG 5 HE ARG 5 -1.319 4.696 -3.082 53 HH11 ARG 5 HH11 ARG 5 0.100 5.277 0.055 54 HH12 ARG 5 HH12 ARG 5 1.496 6.075 -0.586 55 HH21 ARG 5 HH21 ARG 5 0.519 5.746 -3.925 56 HH22 ARG 5 HH22 ARG 5 1.734 6.342 -2.844 57 H HIS 6 HN HIS 6 -3.150 0.968 -3.424 58 HA HIS 6 HA HIS 6 -5.011 1.985 -5.140 59 HB2 HIS 6 HB2 HIS 6 -4.397 0.209 -6.704 60 HB3 HIS 6 HB1 HIS 6 -2.966 0.810 -5.854 61 HD1 HIS 6 HD1 HIS 6 -4.407 -1.184 -3.394 62 HD2 HIS 6 HD2 HIS 6 -2.480 -2.065 -6.968 63 HE1 HIS 6 HE1 HIS 6 -3.623 -3.562 -3.166 64 HE2 HIS 6 HE2 HIS 6 -2.387 -4.046 -5.307 Start of MODEL 11 1 H1 HIS 1 HT1 HIS 1 6.886 -3.151 4.950 2 H2 HIS 1 HT2 HIS 1 6.550 -1.601 5.605 3 H3 HIS 1 HT3 HIS 1 8.031 -1.886 4.786 4 HA HIS 1 HA HIS 1 6.758 -0.743 3.283 5 HB2 HIS 1 HB2 HIS 1 7.650 -3.277 2.801 6 HB3 HIS 1 HB1 HIS 1 5.958 -3.427 2.336 7 HD1 HIS 1 HD1 HIS 1 8.646 -0.798 1.686 8 HD2 HIS 1 HD2 HIS 1 5.733 -2.988 -0.310 9 HE1 HIS 1 HE1 HIS 1 8.781 -0.063 -0.715 10 HE2 HIS 1 HE2 HIS 1 6.951 -1.338 -1.887 11 H ARG 2 HN ARG 2 4.644 -1.788 1.709 12 HA ARG 2 HA ARG 2 2.407 -1.932 3.522 13 HB2 ARG 2 HB2 ARG 2 1.854 0.105 1.536 14 HB3 ARG 2 HB1 ARG 2 1.655 0.150 3.297 15 HG2 ARG 2 HG2 ARG 2 3.713 1.052 3.657 16 HG3 ARG 2 HG1 ARG 2 4.383 0.246 2.258 17 HD2 ARG 2 HD2 ARG 2 4.341 2.283 1.307 18 HD3 ARG 2 HD1 ARG 2 2.628 1.943 1.070 19 HE ARG 2 HE ARG 2 3.796 3.816 2.932 20 HH11 ARG 2 HH11 ARG 2 0.963 1.951 2.099 21 HH12 ARG 2 HH12 ARG 2 -0.123 2.985 2.963 22 HH21 ARG 2 HH21 ARG 2 2.366 5.175 4.067 23 HH22 ARG 2 HH22 ARG 2 0.672 4.814 4.080 24 H PHE 3 HN PHE 3 0.376 -2.457 2.507 25 HA PHE 3 HA PHE 3 0.744 -3.929 0.025 26 HB2 PHE 3 HB2 PHE 3 -0.767 -4.422 2.311 27 HB3 PHE 3 HB1 PHE 3 -1.953 -3.925 1.106 28 HD1 PHE 3 HD1 PHE 3 -2.065 -6.535 2.296 29 HD2 PHE 3 HD2 PHE 3 0.139 -5.217 -1.091 30 HE1 PHE 3 HE1 PHE 3 -2.087 -8.828 1.396 31 HE2 PHE 3 HE2 PHE 3 0.123 -7.501 -1.999 32 HZ PHE 3 HZ PHE 3 -0.992 -9.311 -0.756 33 H LEU 4 HN LEU 4 0.842 -1.067 0.189 34 HA LEU 4 HA LEU 4 0.116 0.822 -0.757 35 HB2 LEU 4 HB2 LEU 4 -0.737 -1.234 -2.789 36 HB3 LEU 4 HB1 LEU 4 -0.895 0.489 -3.077 37 HG LEU 4 HG LEU 4 1.700 0.417 -2.409 38 HD11 LEU 4 HD11 LEU 4 2.811 -1.518 -3.030 39 HD12 LEU 4 HD12 LEU 4 1.431 -2.140 -3.935 40 HD13 LEU 4 HD13 LEU 4 1.400 -2.138 -2.172 41 HD21 LEU 4 HD21 LEU 4 1.959 -0.089 -5.024 42 HD22 LEU 4 HD22 LEU 4 1.352 1.442 -4.396 43 HD23 LEU 4 HD23 LEU 4 0.223 0.210 -4.959 44 H ARG 5 HN ARG 5 -1.963 1.799 -2.005 45 HA ARG 5 HA ARG 5 -4.327 0.958 -0.472 46 HB2 ARG 5 HB2 ARG 5 -4.980 3.350 -0.348 47 HB3 ARG 5 HB1 ARG 5 -3.471 2.992 0.505 48 HG2 ARG 5 HG2 ARG 5 -3.307 3.889 -2.310 49 HG3 ARG 5 HG1 ARG 5 -3.722 5.078 -1.078 50 HD2 ARG 5 HD2 ARG 5 -1.759 4.798 0.016 51 HD3 ARG 5 HD1 ARG 5 -1.461 3.202 -0.653 52 HE ARG 5 HE ARG 5 -1.311 4.755 -2.832 53 HH11 ARG 5 HH11 ARG 5 0.170 5.057 0.316 54 HH12 ARG 5 HH12 ARG 5 1.568 5.884 -0.284 55 HH21 ARG 5 HH21 ARG 5 0.529 5.842 -3.620 56 HH22 ARG 5 HH22 ARG 5 1.772 6.330 -2.517 57 H HIS 6 HN HIS 6 -3.314 0.540 -3.329 58 HA HIS 6 HA HIS 6 -4.773 1.974 -5.180 59 HB2 HIS 6 HB2 HIS 6 -4.530 0.046 -6.671 60 HB3 HIS 6 HB1 HIS 6 -3.032 0.344 -5.779 61 HD1 HIS 6 HD1 HIS 6 -2.271 -1.453 -4.117 62 HD2 HIS 6 HD2 HIS 6 -5.873 -2.334 -5.991 63 HE1 HIS 6 HE1 HIS 6 -2.733 -3.867 -3.585 64 HE2 HIS 6 HE2 HIS 6 -4.963 -4.352 -4.653 Start of MODEL 12 1 H1 HIS 1 HT1 HIS 1 7.873 -2.556 4.709 2 H2 HIS 1 HT2 HIS 1 6.328 -3.103 5.220 3 H3 HIS 1 HT3 HIS 1 6.839 -1.506 5.584 4 HA HIS 1 HA HIS 1 6.673 -0.815 3.417 5 HB2 HIS 1 HB2 HIS 1 7.524 -3.378 2.845 6 HB3 HIS 1 HB1 HIS 1 5.872 -3.384 2.236 7 HD1 HIS 1 HD1 HIS 1 8.945 -1.148 1.947 8 HD2 HIS 1 HD2 HIS 1 5.705 -2.465 -0.297 9 HE1 HIS 1 HE1 HIS 1 9.272 -0.169 -0.346 10 HE2 HIS 1 HE2 HIS 1 7.350 -1.058 -1.711 11 H ARG 2 HN ARG 2 4.609 -1.746 1.723 12 HA ARG 2 HA ARG 2 2.317 -1.990 3.456 13 HB2 ARG 2 HB2 ARG 2 1.836 0.159 1.570 14 HB3 ARG 2 HB1 ARG 2 1.578 0.105 3.323 15 HG2 ARG 2 HG2 ARG 2 3.627 0.971 3.804 16 HG3 ARG 2 HG1 ARG 2 4.339 0.244 2.383 17 HD2 ARG 2 HD2 ARG 2 4.378 2.452 1.757 18 HD3 ARG 2 HD1 ARG 2 2.817 1.957 1.103 19 HE ARG 2 HE ARG 2 1.799 3.364 2.586 20 HH11 ARG 2 HH11 ARG 2 5.069 2.790 3.664 21 HH12 ARG 2 HH12 ARG 2 4.986 3.957 4.940 22 HH21 ARG 2 HH21 ARG 2 1.688 4.897 4.265 23 HH22 ARG 2 HH22 ARG 2 3.066 5.153 5.283 24 H PHE 3 HN PHE 3 0.331 -2.493 2.368 25 HA PHE 3 HA PHE 3 0.766 -3.807 -0.188 26 HB2 PHE 3 HB2 PHE 3 -0.750 -4.507 1.990 27 HB3 PHE 3 HB1 PHE 3 -1.950 -3.808 0.905 28 HD1 PHE 3 HD1 PHE 3 -2.176 -6.542 1.726 29 HD2 PHE 3 HD2 PHE 3 0.045 -4.888 -1.499 30 HE1 PHE 3 HE1 PHE 3 -2.329 -8.688 0.528 31 HE2 PHE 3 HE2 PHE 3 -0.101 -7.026 -2.705 32 HZ PHE 3 HZ PHE 3 -1.290 -8.930 -1.692 33 H LEU 4 HN LEU 4 0.876 -0.962 0.118 34 HA LEU 4 HA LEU 4 0.203 0.972 -0.767 35 HB2 LEU 4 HB2 LEU 4 -0.412 -1.076 -2.837 36 HB3 LEU 4 HB1 LEU 4 -1.047 0.538 -3.092 37 HG LEU 4 HG LEU 4 1.539 1.112 -2.495 38 HD11 LEU 4 HD11 LEU 4 3.035 -0.455 -3.200 39 HD12 LEU 4 HD12 LEU 4 1.890 -1.215 -4.305 40 HD13 LEU 4 HD13 LEU 4 1.776 -1.518 -2.571 41 HD21 LEU 4 HD21 LEU 4 -0.019 0.753 -4.981 42 HD22 LEU 4 HD22 LEU 4 1.730 0.893 -5.157 43 HD23 LEU 4 HD23 LEU 4 0.819 2.175 -4.359 44 H ARG 5 HN ARG 5 -1.896 1.982 -2.032 45 HA ARG 5 HA ARG 5 -4.160 1.327 -0.277 46 HB2 ARG 5 HB2 ARG 5 -4.900 3.685 -0.726 47 HB3 ARG 5 HB1 ARG 5 -3.376 3.537 0.163 48 HG2 ARG 5 HG2 ARG 5 -3.233 3.751 -2.780 49 HG3 ARG 5 HG1 ARG 5 -3.684 5.193 -1.873 50 HD2 ARG 5 HD2 ARG 5 -1.716 5.246 -0.757 51 HD3 ARG 5 HD1 ARG 5 -1.382 3.538 -0.992 52 HE ARG 5 HE ARG 5 -1.266 4.505 -3.501 53 HH11 ARG 5 HH11 ARG 5 0.235 5.549 -0.526 54 HH12 ARG 5 HH12 ARG 5 1.631 6.204 -1.313 55 HH21 ARG 5 HH21 ARG 5 0.573 5.366 -4.537 56 HH22 ARG 5 HH22 ARG 5 1.823 6.100 -3.590 57 H HIS 6 HN HIS 6 -3.140 0.907 -3.380 58 HA HIS 6 HA HIS 6 -5.104 1.684 -5.101 59 HB2 HIS 6 HB2 HIS 6 -4.525 -0.250 -6.485 60 HB3 HIS 6 HB1 HIS 6 -3.072 0.478 -5.786 61 HD1 HIS 6 HD1 HIS 6 -3.682 -2.610 -6.732 62 HD2 HIS 6 HD2 HIS 6 -3.208 -1.127 -2.880 63 HE1 HIS 6 HE1 HIS 6 -2.980 -4.580 -5.336 64 HE2 HIS 6 HE2 HIS 6 -2.610 -3.639 -3.028 Start of MODEL 13 1 H1 HIS 1 HT1 HIS 1 6.963 -3.097 4.786 2 H2 HIS 1 HT2 HIS 1 6.582 -1.602 5.539 3 H3 HIS 1 HT3 HIS 1 8.043 -1.772 4.654 4 HA HIS 1 HA HIS 1 6.643 -0.599 3.280 5 HB2 HIS 1 HB2 HIS 1 7.532 -3.211 2.687 6 HB3 HIS 1 HB1 HIS 1 5.918 -3.087 1.994 7 HD1 HIS 1 HD1 HIS 1 5.604 -1.498 0.003 8 HD2 HIS 1 HD2 HIS 1 9.472 -1.537 1.519 9 HE1 HIS 1 HE1 HIS 1 7.005 -0.290 -1.700 10 HE2 HIS 1 HE2 HIS 1 9.327 -0.254 -0.722 11 H ARG 2 HN ARG 2 4.559 -1.672 1.693 12 HA ARG 2 HA ARG 2 2.392 -2.080 3.553 13 HB2 ARG 2 HB2 ARG 2 1.678 0.027 1.685 14 HB3 ARG 2 HB1 ARG 2 1.479 -0.050 3.445 15 HG2 ARG 2 HG2 ARG 2 3.490 0.945 3.863 16 HG3 ARG 2 HG1 ARG 2 4.187 0.300 2.396 17 HD2 ARG 2 HD2 ARG 2 3.952 2.715 2.214 18 HD3 ARG 2 HD1 ARG 2 2.901 1.901 1.056 19 HE ARG 2 HE ARG 2 1.302 2.291 3.215 20 HH11 ARG 2 HH11 ARG 2 3.298 4.395 1.275 21 HH12 ARG 2 HH12 ARG 2 2.294 5.784 1.523 22 HH21 ARG 2 HH21 ARG 2 -0.021 4.117 3.542 23 HH22 ARG 2 HH22 ARG 2 0.410 5.626 2.810 24 H PHE 3 HN PHE 3 0.303 -2.509 2.488 25 HA PHE 3 HA PHE 3 0.706 -3.948 -0.009 26 HB2 PHE 3 HB2 PHE 3 -0.841 -4.477 2.237 27 HB3 PHE 3 HB1 PHE 3 -2.008 -3.926 1.038 28 HD1 PHE 3 HD1 PHE 3 -2.186 -6.563 2.149 29 HD2 PHE 3 HD2 PHE 3 0.088 -5.196 -1.173 30 HE1 PHE 3 HE1 PHE 3 -2.243 -8.829 1.184 31 HE2 PHE 3 HE2 PHE 3 0.038 -7.454 -2.145 32 HZ PHE 3 HZ PHE 3 -1.130 -9.275 -0.967 33 H LEU 4 HN LEU 4 0.821 -1.087 0.218 34 HA LEU 4 HA LEU 4 0.135 0.825 -0.711 35 HB2 LEU 4 HB2 LEU 4 -0.993 -0.977 -2.858 36 HB3 LEU 4 HB1 LEU 4 -0.521 0.702 -3.036 37 HG LEU 4 HG LEU 4 1.845 -0.070 -2.426 38 HD11 LEU 4 HD11 LEU 4 0.427 -2.674 -2.737 39 HD12 LEU 4 HD12 LEU 4 1.671 -2.200 -1.581 40 HD13 LEU 4 HD13 LEU 4 2.105 -2.532 -3.258 41 HD21 LEU 4 HD21 LEU 4 0.631 0.335 -4.788 42 HD22 LEU 4 HD22 LEU 4 1.122 -1.347 -4.984 43 HD23 LEU 4 HD23 LEU 4 2.329 -0.111 -4.630 44 H ARG 5 HN ARG 5 -1.900 1.867 -1.946 45 HA ARG 5 HA ARG 5 -4.283 1.058 -0.423 46 HB2 ARG 5 HB2 ARG 5 -4.927 3.465 -0.430 47 HB3 ARG 5 HB1 ARG 5 -3.436 3.130 0.463 48 HG2 ARG 5 HG2 ARG 5 -3.210 3.884 -2.388 49 HG3 ARG 5 HG1 ARG 5 -3.642 5.138 -1.228 50 HD2 ARG 5 HD2 ARG 5 -1.701 4.917 -0.091 51 HD3 ARG 5 HD1 ARG 5 -1.410 3.275 -0.641 52 HE ARG 5 HE ARG 5 -1.200 4.682 -2.918 53 HH11 ARG 5 HH11 ARG 5 0.237 5.145 0.231 54 HH12 ARG 5 HH12 ARG 5 1.664 5.901 -0.394 55 HH21 ARG 5 HH21 ARG 5 0.677 5.676 -3.739 56 HH22 ARG 5 HH22 ARG 5 1.914 6.203 -2.647 57 H HIS 6 HN HIS 6 -3.236 0.572 -3.288 58 HA HIS 6 HA HIS 6 -4.731 1.908 -5.176 59 HB2 HIS 6 HB2 HIS 6 -4.536 -0.186 -6.548 60 HB3 HIS 6 HB1 HIS 6 -3.008 0.382 -5.859 61 HD1 HIS 6 HD1 HIS 6 -2.282 -2.178 -6.292 62 HD2 HIS 6 HD2 HIS 6 -5.087 -1.539 -3.294 63 HE1 HIS 6 HE1 HIS 6 -2.282 -4.280 -4.911 64 HE2 HIS 6 HE2 HIS 6 -3.930 -3.839 -3.058 Start of MODEL 14 1 H1 HIS 1 HT1 HIS 1 7.015 -1.183 5.424 2 H2 HIS 1 HT2 HIS 1 8.046 -2.285 4.608 3 H3 HIS 1 HT3 HIS 1 6.535 -2.816 5.226 4 HA HIS 1 HA HIS 1 6.776 -0.709 3.196 5 HB2 HIS 1 HB2 HIS 1 7.536 -3.388 2.901 6 HB3 HIS 1 HB1 HIS 1 5.908 -3.315 2.235 7 HD1 HIS 1 HD1 HIS 1 8.313 -0.444 1.941 8 HD2 HIS 1 HD2 HIS 1 6.731 -3.485 -0.408 9 HE1 HIS 1 HE1 HIS 1 9.000 0.101 -0.416 10 HE2 HIS 1 HE2 HIS 1 8.105 -1.799 -1.808 11 H ARG 2 HN ARG 2 4.641 -1.834 1.701 12 HA ARG 2 HA ARG 2 2.427 -1.911 3.541 13 HB2 ARG 2 HB2 ARG 2 1.808 0.053 1.517 14 HB3 ARG 2 HB1 ARG 2 1.697 0.172 3.282 15 HG2 ARG 2 HG2 ARG 2 3.747 1.116 3.495 16 HG3 ARG 2 HG1 ARG 2 4.374 0.214 2.135 17 HD2 ARG 2 HD2 ARG 2 2.323 2.175 1.418 18 HD3 ARG 2 HD1 ARG 2 3.795 2.877 2.089 19 HE ARG 2 HE ARG 2 3.478 1.731 -0.492 20 HH11 ARG 2 HH11 ARG 2 5.778 2.119 2.104 21 HH12 ARG 2 HH12 ARG 2 7.158 1.996 1.066 22 HH21 ARG 2 HH21 ARG 2 5.292 1.569 -1.858 23 HH22 ARG 2 HH22 ARG 2 6.883 1.684 -1.184 24 H PHE 3 HN PHE 3 0.371 -2.428 2.544 25 HA PHE 3 HA PHE 3 0.719 -3.992 0.113 26 HB2 PHE 3 HB2 PHE 3 -0.767 -4.418 2.425 27 HB3 PHE 3 HB1 PHE 3 -1.967 -3.945 1.225 28 HD1 PHE 3 HD1 PHE 3 -2.077 -6.524 2.481 29 HD2 PHE 3 HD2 PHE 3 0.088 -5.305 -0.967 30 HE1 PHE 3 HE1 PHE 3 -2.127 -8.838 1.639 31 HE2 PHE 3 HE2 PHE 3 0.045 -7.611 -1.818 32 HZ PHE 3 HZ PHE 3 -1.064 -9.382 -0.515 33 H LEU 4 HN LEU 4 0.819 -1.123 0.201 34 HA LEU 4 HA LEU 4 0.095 0.737 -0.800 35 HB2 LEU 4 HB2 LEU 4 -0.712 -1.410 -2.744 36 HB3 LEU 4 HB1 LEU 4 -1.016 0.281 -3.093 37 HG LEU 4 HG LEU 4 1.587 0.460 -2.510 38 HD11 LEU 4 HD11 LEU 4 2.578 -1.598 -3.764 39 HD12 LEU 4 HD12 LEU 4 1.095 -2.392 -3.235 40 HD13 LEU 4 HD13 LEU 4 2.202 -1.708 -2.045 41 HD21 LEU 4 HD21 LEU 4 0.280 1.045 -4.623 42 HD22 LEU 4 HD22 LEU 4 0.740 -0.554 -5.206 43 HD23 LEU 4 HD23 LEU 4 1.984 0.633 -4.813 44 H ARG 5 HN ARG 5 -1.978 1.719 -2.014 45 HA ARG 5 HA ARG 5 -4.354 0.889 -0.497 46 HB2 ARG 5 HB2 ARG 5 -4.961 3.292 -0.293 47 HB3 ARG 5 HB1 ARG 5 -3.471 2.868 0.561 48 HG2 ARG 5 HG2 ARG 5 -3.256 3.863 -2.217 49 HG3 ARG 5 HG1 ARG 5 -3.655 5.015 -0.944 50 HD2 ARG 5 HD2 ARG 5 -1.710 4.644 0.158 51 HD3 ARG 5 HD1 ARG 5 -1.440 3.072 -0.576 52 HE ARG 5 HE ARG 5 -1.238 4.713 -2.685 53 HH11 ARG 5 HH11 ARG 5 0.220 4.853 0.485 54 HH12 ARG 5 HH12 ARG 5 1.640 5.673 -0.069 55 HH21 ARG 5 HH21 ARG 5 0.631 5.790 -3.412 56 HH22 ARG 5 HH22 ARG 5 1.874 6.206 -2.280 57 H HIS 6 HN HIS 6 -3.298 0.619 -3.383 58 HA HIS 6 HA HIS 6 -4.769 2.137 -5.158 59 HB2 HIS 6 HB2 HIS 6 -4.525 0.251 -6.739 60 HB3 HIS 6 HB1 HIS 6 -3.015 0.612 -5.888 61 HD1 HIS 6 HD1 HIS 6 -1.902 -1.316 -4.786 62 HD2 HIS 6 HD2 HIS 6 -5.907 -2.080 -5.587 63 HE1 HIS 6 HE1 HIS 6 -2.261 -3.729 -4.175 64 HE2 HIS 6 HE2 HIS 6 -4.672 -4.191 -4.746 Start of MODEL 15 1 H1 HIS 1 HT1 HIS 1 6.798 -3.211 5.026 2 H2 HIS 1 HT2 HIS 1 6.555 -1.616 5.611 3 H3 HIS 1 HT3 HIS 1 8.014 -2.024 4.803 4 HA HIS 1 HA HIS 1 6.775 -0.859 3.272 5 HB2 HIS 1 HB2 HIS 1 7.370 -3.625 2.985 6 HB3 HIS 1 HB1 HIS 1 5.845 -3.337 2.155 7 HD1 HIS 1 HD1 HIS 1 8.546 -0.734 2.264 8 HD2 HIS 1 HD2 HIS 1 6.959 -3.514 -0.384 9 HE1 HIS 1 HE1 HIS 1 9.556 -0.185 0.028 10 HE2 HIS 1 HE2 HIS 1 8.654 -1.939 -1.540 11 H ARG 2 HN ARG 2 4.653 -1.826 1.708 12 HA ARG 2 HA ARG 2 2.393 -1.932 3.490 13 HB2 ARG 2 HB2 ARG 2 1.888 0.147 1.548 14 HB3 ARG 2 HB1 ARG 2 1.722 0.179 3.312 15 HG2 ARG 2 HG2 ARG 2 3.798 1.036 3.644 16 HG3 ARG 2 HG1 ARG 2 4.435 0.203 2.245 17 HD2 ARG 2 HD2 ARG 2 2.492 2.176 1.448 18 HD3 ARG 2 HD1 ARG 2 3.768 2.907 2.421 19 HE ARG 2 HE ARG 2 3.990 1.973 -0.254 20 HH11 ARG 2 HH11 ARG 2 5.769 2.277 2.732 21 HH12 ARG 2 HH12 ARG 2 7.314 2.335 1.951 22 HH21 ARG 2 HH21 ARG 2 6.020 2.050 -1.283 23 HH22 ARG 2 HH22 ARG 2 7.457 2.207 -0.328 24 H PHE 3 HN PHE 3 0.385 -2.461 2.473 25 HA PHE 3 HA PHE 3 0.744 -3.854 -0.053 26 HB2 PHE 3 HB2 PHE 3 -0.742 -4.439 2.208 27 HB3 PHE 3 HB1 PHE 3 -1.948 -3.850 1.065 28 HD1 PHE 3 HD1 PHE 3 -2.104 -6.519 2.098 29 HD2 PHE 3 HD2 PHE 3 0.078 -5.059 -1.246 30 HE1 PHE 3 HE1 PHE 3 -2.198 -8.754 1.068 31 HE2 PHE 3 HE2 PHE 3 -0.010 -7.287 -2.284 32 HZ PHE 3 HZ PHE 3 -1.150 -9.138 -1.128 33 H LEU 4 HN LEU 4 0.846 -0.994 0.193 34 HA LEU 4 HA LEU 4 0.111 0.924 -0.691 35 HB2 LEU 4 HB2 LEU 4 -0.498 -1.142 -2.768 36 HB3 LEU 4 HB1 LEU 4 -1.016 0.511 -3.038 37 HG LEU 4 HG LEU 4 1.545 0.982 -2.405 38 HD11 LEU 4 HD11 LEU 4 1.630 -1.697 -2.332 39 HD12 LEU 4 HD12 LEU 4 3.002 -0.694 -2.803 40 HD13 LEU 4 HD13 LEU 4 1.985 -1.434 -4.039 41 HD21 LEU 4 HD21 LEU 4 0.967 1.918 -4.382 42 HD22 LEU 4 HD22 LEU 4 0.105 0.482 -4.936 43 HD23 LEU 4 HD23 LEU 4 1.865 0.545 -5.029 44 H ARG 5 HN ARG 5 -1.984 1.883 -1.985 45 HA ARG 5 HA ARG 5 -4.325 1.027 -0.424 46 HB2 ARG 5 HB2 ARG 5 -5.047 3.405 -0.426 47 HB3 ARG 5 HB1 ARG 5 -3.529 3.129 0.442 48 HG2 ARG 5 HG2 ARG 5 -3.380 3.881 -2.415 49 HG3 ARG 5 HG1 ARG 5 -3.838 5.122 -1.250 50 HD2 ARG 5 HD2 ARG 5 -1.873 4.956 -0.130 51 HD3 ARG 5 HD1 ARG 5 -1.521 3.341 -0.724 52 HE ARG 5 HE ARG 5 -1.409 4.789 -2.973 53 HH11 ARG 5 HH11 ARG 5 0.034 5.311 0.165 54 HH12 ARG 5 HH12 ARG 5 1.401 6.164 -0.468 55 HH21 ARG 5 HH21 ARG 5 0.391 5.910 -3.804 56 HH22 ARG 5 HH22 ARG 5 1.605 6.504 -2.719 57 H HIS 6 HN HIS 6 -3.253 0.627 -3.324 58 HA HIS 6 HA HIS 6 -4.882 1.895 -5.160 59 HB2 HIS 6 HB2 HIS 6 -4.449 -0.002 -6.650 60 HB3 HIS 6 HB1 HIS 6 -2.980 0.467 -5.782 61 HD1 HIS 6 HD1 HIS 6 -2.202 -1.155 -3.850 62 HD2 HIS 6 HD2 HIS 6 -5.300 -2.586 -6.221 63 HE1 HIS 6 HE1 HIS 6 -2.330 -3.621 -3.372 64 HE2 HIS 6 HE2 HIS 6 -4.155 -4.480 -4.882 Start of MODEL 16 1 H1 HIS 1 HT1 HIS 1 6.726 -3.311 4.985 2 H2 HIS 1 HT2 HIS 1 6.453 -1.762 5.673 3 H3 HIS 1 HT3 HIS 1 7.933 -2.099 4.871 4 HA HIS 1 HA HIS 1 6.712 -0.841 3.398 5 HB2 HIS 1 HB2 HIS 1 6.140 -3.699 2.598 6 HB3 HIS 1 HB1 HIS 1 6.529 -2.340 1.550 7 HD1 HIS 1 HD1 HIS 1 9.062 -1.356 3.100 8 HD2 HIS 1 HD2 HIS 1 8.292 -5.293 2.016 9 HE1 HIS 1 HE1 HIS 1 11.308 -2.484 3.026 10 HE2 HIS 1 HE2 HIS 1 10.807 -4.889 2.465 11 H ARG 2 HN ARG 2 4.630 -1.777 1.723 12 HA ARG 2 HA ARG 2 2.342 -1.981 3.463 13 HB2 ARG 2 HB2 ARG 2 1.861 0.158 1.570 14 HB3 ARG 2 HB1 ARG 2 1.627 0.121 3.326 15 HG2 ARG 2 HG2 ARG 2 3.686 0.979 3.771 16 HG3 ARG 2 HG1 ARG 2 4.377 0.229 2.352 17 HD2 ARG 2 HD2 ARG 2 4.299 2.206 1.329 18 HD3 ARG 2 HD1 ARG 2 2.541 2.083 1.359 19 HE ARG 2 HE ARG 2 2.493 3.657 3.020 20 HH11 ARG 2 HH11 ARG 2 5.750 2.439 2.715 21 HH12 ARG 2 HH12 ARG 2 6.422 3.608 3.800 22 HH21 ARG 2 HH21 ARG 2 3.376 5.196 4.447 23 HH22 ARG 2 HH22 ARG 2 5.075 5.173 4.785 24 H PHE 3 HN PHE 3 0.348 -2.471 2.382 25 HA PHE 3 HA PHE 3 0.770 -3.793 -0.173 26 HB2 PHE 3 HB2 PHE 3 -0.790 -4.419 2.047 27 HB3 PHE 3 HB1 PHE 3 -1.950 -3.854 0.846 28 HD1 PHE 3 HD1 PHE 3 -2.102 -6.526 1.869 29 HD2 PHE 3 HD2 PHE 3 0.213 -5.021 -1.364 30 HE1 PHE 3 HE1 PHE 3 -2.099 -8.762 0.836 31 HE2 PHE 3 HE2 PHE 3 0.222 -7.248 -2.403 32 HZ PHE 3 HZ PHE 3 -0.936 -9.123 -1.305 33 H LEU 4 HN LEU 4 0.870 -0.950 0.140 34 HA LEU 4 HA LEU 4 0.166 0.987 -0.722 35 HB2 LEU 4 HB2 LEU 4 -0.447 -1.043 -2.824 36 HB3 LEU 4 HB1 LEU 4 -1.009 0.600 -3.068 37 HG LEU 4 HG LEU 4 1.561 1.103 -2.441 38 HD11 LEU 4 HD11 LEU 4 2.692 -0.729 -4.023 39 HD12 LEU 4 HD12 LEU 4 1.425 -1.721 -3.301 40 HD13 LEU 4 HD13 LEU 4 2.597 -0.900 -2.270 41 HD21 LEU 4 HD21 LEU 4 1.768 1.764 -4.610 42 HD22 LEU 4 HD22 LEU 4 0.021 1.525 -4.558 43 HD23 LEU 4 HD23 LEU 4 1.061 0.280 -5.248 44 H ARG 5 HN ARG 5 -1.926 1.985 -2.000 45 HA ARG 5 HA ARG 5 -4.230 1.230 -0.337 46 HB2 ARG 5 HB2 ARG 5 -4.969 3.601 -0.607 47 HB3 ARG 5 HB1 ARG 5 -3.446 3.413 0.274 48 HG2 ARG 5 HG2 ARG 5 -3.305 3.836 -2.648 49 HG3 ARG 5 HG1 ARG 5 -3.768 5.204 -1.638 50 HD2 ARG 5 HD2 ARG 5 -1.801 5.196 -0.523 51 HD3 ARG 5 HD1 ARG 5 -1.453 3.512 -0.879 52 HE ARG 5 HE ARG 5 -1.336 4.637 -3.311 53 HH11 ARG 5 HH11 ARG 5 0.123 5.553 -0.274 54 HH12 ARG 5 HH12 ARG 5 1.504 6.287 -1.016 55 HH21 ARG 5 HH21 ARG 5 0.482 5.602 -4.286 56 HH22 ARG 5 HH22 ARG 5 1.708 6.315 -3.293 57 H HIS 6 HN HIS 6 -3.193 0.686 -3.296 58 HA HIS 6 HA HIS 6 -4.975 1.691 -5.133 59 HB2 HIS 6 HB2 HIS 6 -4.498 -0.294 -6.493 60 HB3 HIS 6 HB1 HIS 6 -3.024 0.327 -5.736 61 HD1 HIS 6 HD1 HIS 6 -4.685 -2.744 -6.374 62 HD2 HIS 6 HD2 HIS 6 -2.537 -1.216 -3.162 63 HE1 HIS 6 HE1 HIS 6 -3.975 -4.745 -5.027 64 HE2 HIS 6 HE2 HIS 6 -2.605 -3.801 -3.135 Start of MODEL 17 1 H1 HIS 1 HT1 HIS 1 6.491 -1.780 5.615 2 H2 HIS 1 HT2 HIS 1 7.988 -1.951 4.795 3 H3 HIS 1 HT3 HIS 1 6.885 -3.265 4.855 4 HA HIS 1 HA HIS 1 6.710 -0.756 3.352 5 HB2 HIS 1 HB2 HIS 1 7.481 -3.405 2.792 6 HB3 HIS 1 HB1 HIS 1 5.884 -3.225 2.074 7 HD1 HIS 1 HD1 HIS 1 8.321 -0.372 2.212 8 HD2 HIS 1 HD2 HIS 1 6.833 -3.114 -0.533 9 HE1 HIS 1 HE1 HIS 1 9.118 0.427 -0.035 10 HE2 HIS 1 HE2 HIS 1 8.281 -1.297 -1.670 11 H ARG 2 HN ARG 2 4.614 -1.730 1.709 12 HA ARG 2 HA ARG 2 2.376 -2.007 3.505 13 HB2 ARG 2 HB2 ARG 2 1.814 0.128 1.624 14 HB3 ARG 2 HB1 ARG 2 1.588 0.071 3.380 15 HG2 ARG 2 HG2 ARG 2 3.635 0.968 3.824 16 HG3 ARG 2 HG1 ARG 2 4.327 0.266 2.382 17 HD2 ARG 2 HD2 ARG 2 4.283 2.400 1.634 18 HD3 ARG 2 HD1 ARG 2 2.615 1.990 1.241 19 HE ARG 2 HE ARG 2 3.535 3.760 3.335 20 HH11 ARG 2 HH11 ARG 2 0.872 1.877 2.085 21 HH12 ARG 2 HH12 ARG 2 -0.332 2.799 2.919 22 HH21 ARG 2 HH21 ARG 2 1.950 4.970 4.432 23 HH22 ARG 2 HH22 ARG 2 0.279 4.553 4.251 24 H PHE 3 HN PHE 3 0.349 -2.493 2.451 25 HA PHE 3 HA PHE 3 0.741 -3.852 -0.088 26 HB2 PHE 3 HB2 PHE 3 -0.731 -4.526 2.118 27 HB3 PHE 3 HB1 PHE 3 -1.953 -3.819 1.064 28 HD1 PHE 3 HD1 PHE 3 -2.191 -6.543 1.901 29 HD2 PHE 3 HD2 PHE 3 -0.032 -4.932 -1.387 30 HE1 PHE 3 HE1 PHE 3 -2.400 -8.693 0.718 31 HE2 PHE 3 HE2 PHE 3 -0.235 -7.073 -2.578 32 HZ PHE 3 HZ PHE 3 -1.422 -8.958 -1.526 33 H LEU 4 HN LEU 4 0.846 -0.994 0.198 34 HA LEU 4 HA LEU 4 0.132 0.937 -0.674 35 HB2 LEU 4 HB2 LEU 4 -0.661 -1.029 -2.818 36 HB3 LEU 4 HB1 LEU 4 -0.810 0.705 -3.034 37 HG LEU 4 HG LEU 4 1.760 0.622 -2.310 38 HD11 LEU 4 HD11 LEU 4 1.592 -1.893 -3.910 39 HD12 LEU 4 HD12 LEU 4 1.441 -1.954 -2.154 40 HD13 LEU 4 HD13 LEU 4 2.901 -1.294 -2.891 41 HD21 LEU 4 HD21 LEU 4 1.462 1.682 -4.287 42 HD22 LEU 4 HD22 LEU 4 0.361 0.452 -4.907 43 HD23 LEU 4 HD23 LEU 4 2.101 0.167 -4.925 44 H ARG 5 HN ARG 5 -1.940 1.933 -1.961 45 HA ARG 5 HA ARG 5 -4.286 1.099 -0.396 46 HB2 ARG 5 HB2 ARG 5 -5.011 3.484 -0.511 47 HB3 ARG 5 HB1 ARG 5 -3.510 3.231 0.392 48 HG2 ARG 5 HG2 ARG 5 -3.303 3.864 -2.488 49 HG3 ARG 5 HG1 ARG 5 -3.780 5.156 -1.388 50 HD2 ARG 5 HD2 ARG 5 -1.837 5.054 -0.239 51 HD3 ARG 5 HD1 ARG 5 -1.490 3.398 -0.708 52 HE ARG 5 HE ARG 5 -1.316 4.695 -3.051 53 HH11 ARG 5 HH11 ARG 5 0.088 5.369 0.075 54 HH12 ARG 5 HH12 ARG 5 1.487 6.148 -0.583 55 HH21 ARG 5 HH21 ARG 5 0.526 5.719 -3.915 56 HH22 ARG 5 HH22 ARG 5 1.736 6.347 -2.847 57 H HIS 6 HN HIS 6 -3.218 0.609 -3.292 58 HA HIS 6 HA HIS 6 -4.808 1.781 -5.190 59 HB2 HIS 6 HB2 HIS 6 -4.406 -0.147 -6.586 60 HB3 HIS 6 HB1 HIS 6 -2.951 0.175 -5.632 61 HD1 HIS 6 HD1 HIS 6 -3.725 -1.276 -3.025 62 HD2 HIS 6 HD2 HIS 6 -4.284 -2.854 -6.829 63 HE1 HIS 6 HE1 HIS 6 -3.820 -3.768 -2.711 64 HE2 HIS 6 HE2 HIS 6 -4.226 -4.699 -5.017 Start of MODEL 18 1 H1 HIS 1 HT1 HIS 1 8.016 -2.144 4.694 2 H2 HIS 1 HT2 HIS 1 6.584 -2.966 5.162 3 H3 HIS 1 HT3 HIS 1 6.783 -1.303 5.537 4 HA HIS 1 HA HIS 1 6.716 -0.716 3.266 5 HB2 HIS 1 HB2 HIS 1 7.397 -3.469 2.967 6 HB3 HIS 1 HB1 HIS 1 5.876 -3.207 2.121 7 HD1 HIS 1 HD1 HIS 1 6.742 -0.176 1.335 8 HD2 HIS 1 HD2 HIS 1 8.807 -3.697 0.558 9 HE1 HIS 1 HE1 HIS 1 8.222 0.333 -0.633 10 HE2 HIS 1 HE2 HIS 1 9.525 -1.786 -1.030 11 H ARG 2 HN ARG 2 4.623 -1.761 1.708 12 HA ARG 2 HA ARG 2 2.383 -1.936 3.515 13 HB2 ARG 2 HB2 ARG 2 1.827 0.100 1.525 14 HB3 ARG 2 HB1 ARG 2 1.603 0.135 3.283 15 HG2 ARG 2 HG2 ARG 2 3.656 1.041 3.678 16 HG3 ARG 2 HG1 ARG 2 4.341 0.268 2.269 17 HD2 ARG 2 HD2 ARG 2 4.324 2.442 1.543 18 HD3 ARG 2 HD1 ARG 2 2.746 1.904 0.970 19 HE ARG 2 HE ARG 2 2.202 2.878 3.430 20 HH11 ARG 2 HH11 ARG 2 3.893 4.190 0.674 21 HH12 ARG 2 HH12 ARG 2 3.463 5.829 1.033 22 HH21 ARG 2 HH21 ARG 2 1.635 5.032 3.904 23 HH22 ARG 2 HH22 ARG 2 2.182 6.307 2.867 24 H PHE 3 HN PHE 3 0.361 -2.483 2.498 25 HA PHE 3 HA PHE 3 0.744 -3.962 0.024 26 HB2 PHE 3 HB2 PHE 3 -0.786 -4.435 2.301 27 HB3 PHE 3 HB1 PHE 3 -1.962 -3.941 1.085 28 HD1 PHE 3 HD1 PHE 3 -2.092 -6.543 2.292 29 HD2 PHE 3 HD2 PHE 3 0.138 -5.257 -1.090 30 HE1 PHE 3 HE1 PHE 3 -2.119 -8.841 1.407 31 HE2 PHE 3 HE2 PHE 3 0.117 -7.547 -1.984 32 HZ PHE 3 HZ PHE 3 -1.014 -9.344 -0.736 33 H LEU 4 HN LEU 4 0.855 -1.103 0.155 34 HA LEU 4 HA LEU 4 0.151 0.777 -0.823 35 HB2 LEU 4 HB2 LEU 4 -0.722 -1.316 -2.805 36 HB3 LEU 4 HB1 LEU 4 -0.933 0.395 -3.122 37 HG LEU 4 HG LEU 4 1.674 0.418 -2.520 38 HD11 LEU 4 HD11 LEU 4 1.425 -2.211 -3.934 39 HD12 LEU 4 HD12 LEU 4 1.492 -2.120 -2.174 40 HD13 LEU 4 HD13 LEU 4 2.832 -1.503 -3.141 41 HD21 LEU 4 HD21 LEU 4 1.966 0.921 -4.702 42 HD22 LEU 4 HD22 LEU 4 0.203 0.878 -4.720 43 HD23 LEU 4 HD23 LEU 4 1.126 -0.525 -5.261 44 H ARG 5 HN ARG 5 -1.917 1.797 -2.013 45 HA ARG 5 HA ARG 5 -4.273 0.995 -0.446 46 HB2 ARG 5 HB2 ARG 5 -4.888 3.403 -0.350 47 HB3 ARG 5 HB1 ARG 5 -3.380 3.026 0.495 48 HG2 ARG 5 HG2 ARG 5 -3.222 3.883 -2.333 49 HG3 ARG 5 HG1 ARG 5 -3.603 5.095 -1.112 50 HD2 ARG 5 HD2 ARG 5 -1.635 4.797 -0.036 51 HD3 ARG 5 HD1 ARG 5 -1.377 3.183 -0.676 52 HE ARG 5 HE ARG 5 -1.217 4.693 -2.886 53 HH11 ARG 5 HH11 ARG 5 0.306 5.011 0.240 54 HH12 ARG 5 HH12 ARG 5 1.718 5.791 -0.388 55 HH21 ARG 5 HH21 ARG 5 0.641 5.719 -3.712 56 HH22 ARG 5 HH22 ARG 5 1.908 6.193 -2.631 57 H HIS 6 HN HIS 6 -3.311 0.530 -3.315 58 HA HIS 6 HA HIS 6 -4.768 1.959 -5.164 59 HB2 HIS 6 HB2 HIS 6 -4.610 -0.018 -6.617 60 HB3 HIS 6 HB1 HIS 6 -3.083 0.286 -5.777 61 HD1 HIS 6 HD1 HIS 6 -5.717 -2.248 -6.241 62 HD2 HIS 6 HD2 HIS 6 -2.522 -1.583 -3.669 63 HE1 HIS 6 HE1 HIS 6 -5.323 -4.442 -5.077 64 HE2 HIS 6 HE2 HIS 6 -3.440 -3.993 -3.465 Start of MODEL 19 1 H1 HIS 1 HT1 HIS 1 6.629 -1.571 5.579 2 H2 HIS 1 HT2 HIS 1 8.029 -1.971 4.670 3 H3 HIS 1 HT3 HIS 1 6.786 -3.134 4.892 4 HA HIS 1 HA HIS 1 6.646 -0.627 3.356 5 HB2 HIS 1 HB2 HIS 1 6.325 -3.509 2.484 6 HB3 HIS 1 HB1 HIS 1 6.446 -2.089 1.450 7 HD1 HIS 1 HD1 HIS 1 8.889 -0.749 1.900 8 HD2 HIS 1 HD2 HIS 1 8.668 -4.833 2.631 9 HE1 HIS 1 HE1 HIS 1 11.266 -1.569 1.856 10 HE2 HIS 1 HE2 HIS 1 11.114 -4.021 2.415 11 H ARG 2 HN ARG 2 4.576 -1.646 1.707 12 HA ARG 2 HA ARG 2 2.375 -2.052 3.533 13 HB2 ARG 2 HB2 ARG 2 1.733 0.079 1.657 14 HB3 ARG 2 HB1 ARG 2 1.476 -0.015 3.408 15 HG2 ARG 2 HG2 ARG 2 3.495 0.935 3.906 16 HG3 ARG 2 HG1 ARG 2 4.220 0.316 2.443 17 HD2 ARG 2 HD2 ARG 2 4.026 2.376 1.599 18 HD3 ARG 2 HD1 ARG 2 2.295 2.057 1.500 19 HE ARG 2 HE ARG 2 2.785 2.945 4.072 20 HH11 ARG 2 HH11 ARG 2 3.112 4.194 0.830 21 HH12 ARG 2 HH12 ARG 2 2.869 5.841 1.306 22 HH21 ARG 2 HH21 ARG 2 2.465 5.110 4.700 23 HH22 ARG 2 HH22 ARG 2 2.502 6.361 3.502 24 H PHE 3 HN PHE 3 0.324 -2.529 2.471 25 HA PHE 3 HA PHE 3 0.735 -3.924 -0.046 26 HB2 PHE 3 HB2 PHE 3 -0.784 -4.525 2.175 27 HB3 PHE 3 HB1 PHE 3 -1.976 -3.897 1.040 28 HD1 PHE 3 HD1 PHE 3 -2.186 -6.579 2.015 29 HD2 PHE 3 HD2 PHE 3 0.049 -5.093 -1.282 30 HE1 PHE 3 HE1 PHE 3 -2.312 -8.792 0.940 31 HE2 PHE 3 HE2 PHE 3 -0.070 -7.298 -2.364 32 HZ PHE 3 HZ PHE 3 -1.253 -9.151 -1.254 33 H LEU 4 HN LEU 4 0.852 -1.071 0.184 34 HA LEU 4 HA LEU 4 0.160 0.844 -0.733 35 HB2 LEU 4 HB2 LEU 4 -0.803 -1.098 -2.837 36 HB3 LEU 4 HB1 LEU 4 -0.733 0.639 -3.065 37 HG LEU 4 HG LEU 4 1.798 0.315 -2.418 38 HD11 LEU 4 HD11 LEU 4 1.151 -2.226 -2.073 39 HD12 LEU 4 HD12 LEU 4 2.726 -1.745 -2.705 40 HD13 LEU 4 HD13 LEU 4 1.460 -2.286 -3.808 41 HD21 LEU 4 HD21 LEU 4 1.159 -0.682 -5.140 42 HD22 LEU 4 HD22 LEU 4 2.273 0.587 -4.629 43 HD23 LEU 4 HD23 LEU 4 0.538 0.902 -4.674 44 H ARG 5 HN ARG 5 -1.889 1.872 -1.977 45 HA ARG 5 HA ARG 5 -4.260 1.076 -0.428 46 HB2 ARG 5 HB2 ARG 5 -4.901 3.484 -0.442 47 HB3 ARG 5 HB1 ARG 5 -3.401 3.155 0.437 48 HG2 ARG 5 HG2 ARG 5 -3.209 3.888 -2.422 49 HG3 ARG 5 HG1 ARG 5 -3.622 5.151 -1.264 50 HD2 ARG 5 HD2 ARG 5 -1.666 4.935 -0.155 51 HD3 ARG 5 HD1 ARG 5 -1.388 3.287 -0.691 52 HE ARG 5 HE ARG 5 -1.202 4.660 -2.986 53 HH11 ARG 5 HH11 ARG 5 0.272 5.183 0.138 54 HH12 ARG 5 HH12 ARG 5 1.690 5.929 -0.517 55 HH21 ARG 5 HH21 ARG 5 0.666 5.641 -3.846 56 HH22 ARG 5 HH22 ARG 5 1.914 6.190 -2.777 57 H HIS 6 HN HIS 6 -3.292 0.465 -3.247 58 HA HIS 6 HA HIS 6 -4.698 1.799 -5.196 59 HB2 HIS 6 HB2 HIS 6 -4.553 -0.244 -6.533 60 HB3 HIS 6 HB1 HIS 6 -3.043 0.029 -5.652 61 HD1 HIS 6 HD1 HIS 6 -4.790 -2.705 -6.666 62 HD2 HIS 6 HD2 HIS 6 -3.639 -1.459 -2.872 63 HE1 HIS 6 HE1 HIS 6 -4.793 -4.781 -5.247 64 HE2 HIS 6 HE2 HIS 6 -4.010 -4.016 -2.977 Start of MODEL 20 1 H1 HIS 1 HT1 HIS 1 6.542 -1.532 5.600 2 H2 HIS 1 HT2 HIS 1 8.031 -1.840 4.803 3 H3 HIS 1 HT3 HIS 1 6.888 -3.104 5.011 4 HA HIS 1 HA HIS 1 6.785 -0.776 3.234 5 HB2 HIS 1 HB2 HIS 1 7.441 -3.514 2.987 6 HB3 HIS 1 HB1 HIS 1 5.870 -3.321 2.217 7 HD1 HIS 1 HD1 HIS 1 6.687 -0.288 1.294 8 HD2 HIS 1 HD2 HIS 1 8.655 -3.852 0.468 9 HE1 HIS 1 HE1 HIS 1 8.021 0.149 -0.793 10 HE2 HIS 1 HE2 HIS 1 9.274 -1.995 -1.222 11 H ARG 2 HN ARG 2 4.653 -1.843 1.710 12 HA ARG 2 HA ARG 2 2.411 -1.891 3.515 13 HB2 ARG 2 HB2 ARG 2 1.860 0.105 1.504 14 HB3 ARG 2 HB1 ARG 2 1.728 0.208 3.268 15 HG2 ARG 2 HG2 ARG 2 3.793 1.111 3.518 16 HG3 ARG 2 HG1 ARG 2 4.422 0.205 2.161 17 HD2 ARG 2 HD2 ARG 2 2.434 2.174 1.363 18 HD3 ARG 2 HD1 ARG 2 3.835 2.895 2.156 19 HE ARG 2 HE ARG 2 4.740 1.064 0.242 20 HH11 ARG 2 HH11 ARG 2 3.098 4.140 0.405 21 HH12 ARG 2 HH12 ARG 2 3.692 4.679 -1.129 22 HH21 ARG 2 HH21 ARG 2 5.522 1.775 -1.776 23 HH22 ARG 2 HH22 ARG 2 5.067 3.339 -2.366 24 H PHE 3 HN PHE 3 0.389 -2.450 2.526 25 HA PHE 3 HA PHE 3 0.737 -3.953 0.061 26 HB2 PHE 3 HB2 PHE 3 -0.753 -4.416 2.362 27 HB3 PHE 3 HB1 PHE 3 -1.952 -3.923 1.167 28 HD1 PHE 3 HD1 PHE 3 -2.053 -6.523 2.385 29 HD2 PHE 3 HD2 PHE 3 0.099 -5.242 -1.049 30 HE1 PHE 3 HE1 PHE 3 -2.098 -8.823 1.506 31 HE2 PHE 3 HE2 PHE 3 0.060 -7.534 -1.938 32 HZ PHE 3 HZ PHE 3 -1.040 -9.329 -0.661 33 H LEU 4 HN LEU 4 0.843 -1.090 0.182 34 HA LEU 4 HA LEU 4 0.117 0.787 -0.788 35 HB2 LEU 4 HB2 LEU 4 -0.478 -1.381 -2.740 36 HB3 LEU 4 HB1 LEU 4 -1.126 0.212 -3.079 37 HG LEU 4 HG LEU 4 1.438 0.865 -2.539 38 HD11 LEU 4 HD11 LEU 4 1.463 -1.939 -3.623 39 HD12 LEU 4 HD12 LEU 4 2.283 -1.313 -2.193 40 HD13 LEU 4 HD13 LEU 4 2.820 -0.827 -3.801 41 HD21 LEU 4 HD21 LEU 4 1.658 0.420 -5.172 42 HD22 LEU 4 HD22 LEU 4 0.717 1.748 -4.493 43 HD23 LEU 4 HD23 LEU 4 -0.090 0.262 -4.995 44 H ARG 5 HN ARG 5 -1.974 1.755 -2.026 45 HA ARG 5 HA ARG 5 -4.330 0.921 -0.479 46 HB2 ARG 5 HB2 ARG 5 -4.966 3.316 -0.317 47 HB3 ARG 5 HB1 ARG 5 -3.457 2.934 0.525 48 HG2 ARG 5 HG2 ARG 5 -3.293 3.867 -2.278 49 HG3 ARG 5 HG1 ARG 5 -3.695 5.043 -1.028 50 HD2 ARG 5 HD2 ARG 5 -1.731 4.723 0.061 51 HD3 ARG 5 HD1 ARG 5 -1.447 3.141 -0.646 52 HE ARG 5 HE ARG 5 -1.291 4.740 -2.789 53 HH11 ARG 5 HH11 ARG 5 0.199 4.974 0.362 54 HH12 ARG 5 HH12 ARG 5 1.600 5.805 -0.226 55 HH21 ARG 5 HH21 ARG 5 0.548 5.838 -3.559 56 HH22 ARG 5 HH22 ARG 5 1.797 6.298 -2.451 57 H HIS 6 HN HIS 6 -3.308 0.593 -3.368 58 HA HIS 6 HA HIS 6 -4.809 2.057 -5.161 59 HB2 HIS 6 HB2 HIS 6 -4.540 0.182 -6.716 60 HB3 HIS 6 HB1 HIS 6 -3.040 0.483 -5.827 61 HD1 HIS 6 HD1 HIS 6 -4.203 -2.274 -7.174 62 HD2 HIS 6 HD2 HIS 6 -3.841 -1.319 -3.147 63 HE1 HIS 6 HE1 HIS 6 -4.106 -4.478 -5.967 64 HE2 HIS 6 HE2 HIS 6 -3.800 -3.875 -3.540
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