NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
625429 | 5z5x | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 HIS 1 H HIS 1 1.807 0.000 0.855 2 HA HIS 1 HA HIS 1 1.410 0.201 -2.053 3 HB2 HIS 1 2HB HIS 1 3.531 1.195 -0.199 4 HB3 HIS 1 3HB HIS 1 3.978 0.809 -1.859 5 HD1 HIS 1 HD1 HIS 1 0.661 2.347 -1.002 6 HD2 HIS 1 HD2 HIS 1 4.323 3.455 -2.620 7 HE1 HIS 1 HE1 HIS 1 0.315 4.660 -1.927 8 H VAL 2 H VAL 2 2.933 -1.645 0.493 9 HA VAL 2 HA VAL 2 4.596 -3.260 -1.124 10 HB VAL 2 HB VAL 2 3.352 -3.931 1.548 11 HG11 VAL 2 1HG1 VAL 2 5.684 -5.263 1.509 12 HG12 VAL 2 2HG1 VAL 2 4.154 -5.969 0.985 13 HG13 VAL 2 3HG1 VAL 2 5.280 -5.317 -0.207 14 HG21 VAL 2 3HG2 VAL 2 5.221 -1.945 0.892 15 HG22 VAL 2 1HG2 VAL 2 4.791 -2.530 2.499 16 HG23 VAL 2 2HG2 VAL 2 6.143 -3.255 1.629 17 H PHE 3 H PHE 3 1.590 -4.231 0.537 18 HA PHE 3 HA PHE 3 1.021 -6.002 -1.749 19 HB2 PHE 3 2HB PHE 3 1.463 -6.734 0.918 20 HB3 PHE 3 3HB PHE 3 -0.282 -6.835 0.700 21 HD1 PHE 3 HD1 PHE 3 2.793 -8.507 0.289 22 HD2 PHE 3 HD2 PHE 3 -1.090 -8.119 -1.410 23 HE1 PHE 3 HE1 PHE 3 3.063 -10.688 -0.819 24 HE2 PHE 3 HE2 PHE 3 -0.827 -10.299 -2.519 25 HZ PHE 3 HZ PHE 3 1.252 -11.587 -2.224 26 H ARG 4 H ARG 4 -0.629 -4.543 1.060 27 HA ARG 4 HA ARG 4 -2.767 -3.666 -0.754 28 HB2 ARG 4 2HB ARG 4 -3.381 -5.768 0.520 29 HB3 ARG 4 3HB ARG 4 -3.296 -4.805 1.989 30 HG2 ARG 4 2HG ARG 4 -5.574 -4.924 1.354 31 HG3 ARG 4 3HG ARG 4 -5.019 -3.289 0.988 32 HD2 ARG 4 2HD ARG 4 -5.515 -3.536 -1.166 33 HD3 ARG 4 3HD ARG 4 -4.585 -5.031 -1.260 34 HE ARG 4 HE ARG 4 -6.548 -6.184 -1.192 35 HH11 ARG 4 1HH1 ARG 4 -7.087 -3.002 0.112 36 HH12 ARG 4 2HH1 ARG 4 -8.798 -3.220 0.284 37 HH21 ARG 4 2HH2 ARG 4 -9.770 -5.201 -0.331 38 HH22 ARG 4 1HH2 ARG 4 -8.798 -6.484 -0.971 39 H LEU 5 H LEU 5 -1.448 -3.388 2.539 40 HA LEU 5 HA LEU 5 -1.316 -0.548 2.381 41 HB2 LEU 5 2HB LEU 5 -3.754 -1.718 3.329 42 HB3 LEU 5 3HB LEU 5 -2.961 -0.857 4.646 43 HG LEU 5 HG LEU 5 -3.186 0.606 2.090 44 HD11 LEU 5 1HD1 LEU 5 -5.623 0.476 3.808 45 HD12 LEU 5 2HD1 LEU 5 -5.382 -0.717 2.533 46 HD13 LEU 5 3HD1 LEU 5 -5.455 0.999 2.132 47 HD21 LEU 5 3HD2 LEU 5 -2.479 2.113 3.581 48 HD22 LEU 5 1HD2 LEU 5 -2.971 1.119 4.953 49 HD23 LEU 5 2HD2 LEU 5 -4.151 2.150 4.142 50 H LYS 6 H LYS 6 -0.190 0.376 4.121 51 HA LYS 6 HA LYS 6 1.000 -1.581 5.976 52 HB2 LYS 6 2HB LYS 6 2.921 0.163 6.018 53 HB3 LYS 6 3HB LYS 6 2.790 -0.927 4.644 54 HG2 LYS 6 2HG LYS 6 3.252 1.236 3.793 55 HG3 LYS 6 3HG LYS 6 1.560 0.884 3.433 56 HD2 LYS 6 2HD LYS 6 1.821 3.170 4.239 57 HD3 LYS 6 3HD LYS 6 0.874 2.208 5.377 58 HE2 LYS 6 2HE LYS 6 2.336 2.594 7.007 59 HE3 LYS 6 3HE LYS 6 3.674 2.034 6.005 60 HZ1 LYS 6 3HZ LYS 6 3.534 4.499 6.876 61 HZ2 LYS 6 1HZ LYS 6 2.608 4.703 5.474 62 HZ3 LYS 6 2HZ LYS 6 4.196 4.132 5.363 63 H LYS 7 H LYS 7 -1.209 0.764 5.896 64 HA LYS 7 HA LYS 7 -0.390 2.174 8.310 65 HB2 LYS 7 2HB LYS 7 -1.539 3.267 6.293 66 HB3 LYS 7 3HB LYS 7 -3.012 2.495 6.863 67 HG2 LYS 7 2HG LYS 7 -3.349 4.158 8.278 68 HG3 LYS 7 3HG LYS 7 -1.803 3.825 9.062 69 HD2 LYS 7 2HD LYS 7 -1.985 5.423 6.523 70 HD3 LYS 7 3HD LYS 7 -2.168 6.172 8.111 71 HE2 LYS 7 2HE LYS 7 0.029 6.079 8.521 72 HE3 LYS 7 3HE LYS 7 0.152 4.419 7.940 73 HZ1 LYS 7 3HZ LYS 7 0.592 5.101 5.810 74 HZ2 LYS 7 1HZ LYS 7 1.356 6.327 6.690 75 HZ3 LYS 7 2HZ LYS 7 -0.163 6.603 5.999 76 H TRP 8 H TRP 8 -2.595 -0.318 7.271 77 HA TRP 8 HA TRP 8 -4.336 -0.354 9.464 78 HB2 TRP 8 2HB TRP 8 -3.989 -1.857 7.143 79 HB3 TRP 8 3HB TRP 8 -3.756 -3.016 8.449 80 HD1 TRP 8 HD1 TRP 8 -5.870 -3.750 9.821 81 HE1 TRP 8 HE1 TRP 8 -8.393 -3.315 9.555 82 HE3 TRP 8 HE3 TRP 8 -5.686 0.008 6.360 83 HZ2 TRP 8 HZ2 TRP 8 -10.082 -1.606 8.073 84 HZ3 TRP 8 HZ3 TRP 8 -7.800 0.988 5.570 85 HH2 TRP 8 HH2 TRP 8 -9.951 0.196 6.410 86 H ILE 9 H ILE 9 -1.043 -1.258 9.208 87 HA ILE 9 HA ILE 9 -0.994 -1.995 12.007 88 HB ILE 9 HB ILE 9 0.483 -4.045 11.343 89 HG12 ILE 9 2HG1 ILE 9 -0.392 -5.183 9.308 90 HG13 ILE 9 3HG1 ILE 9 -1.300 -3.727 8.919 91 HG21 ILE 9 1HG2 ILE 9 -1.199 -5.217 12.216 92 HG22 ILE 9 2HG2 ILE 9 -2.123 -3.716 12.198 93 HG23 ILE 9 3HG2 ILE 9 -2.260 -4.852 10.856 94 HD11 ILE 9 3HD1 ILE 9 0.657 -2.501 8.493 95 HD12 ILE 9 1HD1 ILE 9 1.681 -3.723 9.245 96 HD13 ILE 9 2HD1 ILE 9 0.887 -4.063 7.707 97 H GLN 10 H GLN 10 0.056 0.179 10.439 98 HA GLN 10 HA GLN 10 2.697 0.012 9.694 99 HB2 GLN 10 2HB GLN 10 2.791 2.333 9.857 100 HB3 GLN 10 3HB GLN 10 1.071 2.025 9.657 101 HG2 GLN 10 2HG GLN 10 0.775 2.223 12.089 102 HG3 GLN 10 3HG GLN 10 2.491 2.597 12.249 103 HE21 GLN 10 2HE2 GLN 10 1.111 5.875 12.287 104 HE22 GLN 10 1HE2 GLN 10 1.469 4.520 13.297 105 H LYS 11 H LYS 11 1.342 -0.142 12.874 106 HA LYS 11 HA LYS 11 3.672 0.519 14.348 107 HB2 LYS 11 2HB LYS 11 2.500 -0.631 16.234 108 HB3 LYS 11 3HB LYS 11 1.537 0.609 15.441 109 HG2 LYS 11 2HG LYS 11 -0.063 -0.950 15.430 110 HG3 LYS 11 3HG LYS 11 0.809 -1.599 14.039 111 HD2 LYS 11 2HD LYS 11 0.565 -3.464 15.392 112 HD3 LYS 11 3HD LYS 11 2.179 -2.895 15.821 113 HE2 LYS 11 2HE LYS 11 1.452 -2.009 17.856 114 HE3 LYS 11 3HE LYS 11 -0.237 -2.000 17.354 115 HZ1 LYS 11 3HZ LYS 11 0.627 -3.814 18.971 116 HZ2 LYS 11 1HZ LYS 11 1.186 -4.562 17.561 117 HZ3 LYS 11 2HZ LYS 11 -0.462 -4.233 17.747 118 H VAL 12 H VAL 12 2.288 -2.570 13.284 119 HA VAL 12 HA VAL 12 4.208 -4.231 14.505 120 HB VAL 12 HB VAL 12 2.468 -4.698 12.084 121 HG11 VAL 12 1HG1 VAL 12 4.218 -6.630 13.598 122 HG12 VAL 12 2HG1 VAL 12 2.972 -7.106 12.443 123 HG13 VAL 12 3HG1 VAL 12 4.363 -6.164 11.904 124 HG21 VAL 12 3HG2 VAL 12 0.915 -4.744 13.710 125 HG22 VAL 12 1HG2 VAL 12 1.579 -6.341 14.057 126 HG23 VAL 12 2HG2 VAL 12 2.114 -4.942 14.988 127 H ILE 13 H ILE 13 3.967 -3.031 11.160 128 HA ILE 13 HA ILE 13 6.401 -4.184 10.292 129 HB ILE 13 HB ILE 13 4.614 -3.451 8.746 130 HG12 ILE 13 2HG1 ILE 13 7.178 -1.969 8.160 131 HG13 ILE 13 3HG1 ILE 13 7.058 -3.724 8.088 132 HG21 ILE 13 1HG2 ILE 13 4.131 -1.207 8.301 133 HG22 ILE 13 2HG2 ILE 13 4.236 -1.287 10.059 134 HG23 ILE 13 3HG2 ILE 13 5.582 -0.637 9.124 135 HD11 ILE 13 3HD1 ILE 13 5.818 -1.669 6.321 136 HD12 ILE 13 1HD1 ILE 13 6.744 -3.108 5.895 137 HD13 ILE 13 2HD1 ILE 13 5.085 -3.265 6.475 138 H ASP 14 H ASP 14 5.596 -1.136 11.815 139 HA ASP 14 HA ASP 14 7.832 0.385 11.282 140 HB2 ASP 14 2HB ASP 14 5.824 0.275 13.431 141 HB3 ASP 14 3HB ASP 14 7.355 1.007 13.903 142 H GLN 15 H GLN 15 7.534 -2.415 13.314 143 HA GLN 15 HA GLN 15 10.282 -2.032 14.288 144 HB2 GLN 15 2HB GLN 15 8.709 -2.350 16.084 145 HB3 GLN 15 3HB GLN 15 8.040 -3.779 15.308 146 HG2 GLN 15 2HG GLN 15 10.029 -5.023 15.706 147 HG3 GLN 15 3HG GLN 15 10.885 -3.583 16.254 148 HE21 GLN 15 2HE2 GLN 15 9.576 -3.631 19.496 149 HE22 GLN 15 1HE2 GLN 15 10.371 -2.697 18.279 150 H PHE 16 H PHE 16 8.377 -3.822 12.116 151 HA PHE 16 HA PHE 16 10.033 -6.176 12.063 152 HB2 PHE 16 2HB PHE 16 7.483 -5.725 11.301 153 HB3 PHE 16 3HB PHE 16 8.292 -5.565 9.746 154 HD1 PHE 16 HD1 PHE 16 8.785 -7.451 8.502 155 HD2 PHE 16 HD2 PHE 16 8.011 -7.846 12.669 156 HE1 PHE 16 HE1 PHE 16 8.835 -9.901 8.275 157 HE2 PHE 16 HE2 PHE 16 8.061 -10.296 12.449 158 HZ PHE 16 HZ PHE 16 8.474 -11.327 10.250 159 H GLY 17 H GLY 17 9.960 -3.094 10.476 160 HA2 GLY 17 2HA GLY 17 12.404 -3.833 9.030 161 HA3 GLY 17 3HA GLY 17 11.068 -3.149 8.115 162 H GLU 18 H GLU 18 11.824 -2.145 11.378 163 HA GLU 18 HA GLU 18 12.353 -0.101 12.236 164 HB2 GLU 18 2HB GLU 18 14.369 -0.797 10.289 165 HB3 GLU 18 3HB GLU 18 14.173 0.948 10.372 166 HG2 GLU 18 2HG GLU 18 14.302 -0.381 12.977 167 HG3 GLU 18 3HG GLU 18 15.764 -0.524 12.003 Start of MODEL 2 1 H1 HIS 1 H HIS 1 -0.071 -7.027 0.987 2 HA HIS 1 HA HIS 1 2.612 -7.663 0.000 3 HB2 HIS 1 2HB HIS 1 0.739 -5.680 -0.678 4 HB3 HIS 1 3HB HIS 1 2.045 -4.835 0.148 5 HD1 HIS 1 HD1 HIS 1 4.286 -4.657 -1.059 6 HD2 HIS 1 HD2 HIS 1 1.475 -6.922 -3.116 7 HE1 HIS 1 HE1 HIS 1 5.255 -5.010 -3.353 8 H VAL 2 H VAL 2 4.050 -5.489 0.752 9 HA VAL 2 HA VAL 2 4.172 -5.795 3.678 10 HB VAL 2 HB VAL 2 6.564 -5.014 3.405 11 HG11 VAL 2 1HG1 VAL 2 5.389 -7.594 2.743 12 HG12 VAL 2 2HG1 VAL 2 6.999 -7.371 2.056 13 HG13 VAL 2 3HG1 VAL 2 6.750 -7.205 3.794 14 HG21 VAL 2 3HG2 VAL 2 7.468 -4.573 1.398 15 HG22 VAL 2 1HG2 VAL 2 6.635 -5.919 0.621 16 HG23 VAL 2 2HG2 VAL 2 5.798 -4.386 0.862 17 H PHE 3 H PHE 3 3.914 -3.526 1.071 18 HA PHE 3 HA PHE 3 3.763 -1.342 3.037 19 HB2 PHE 3 2HB PHE 3 5.660 -1.601 0.961 20 HB3 PHE 3 3HB PHE 3 4.535 -0.346 0.453 21 HD1 PHE 3 HD1 PHE 3 7.180 -1.255 2.752 22 HD2 PHE 3 HD2 PHE 3 4.237 1.677 1.826 23 HE1 PHE 3 HE1 PHE 3 8.333 0.358 4.210 24 HE2 PHE 3 HE2 PHE 3 5.386 3.295 3.281 25 HZ PHE 3 HZ PHE 3 7.437 2.636 4.474 26 H ARG 4 H ARG 4 1.724 -3.073 1.727 27 HA ARG 4 HA ARG 4 0.150 -0.925 0.466 28 HB2 ARG 4 2HB ARG 4 -0.027 -3.870 -0.193 29 HB3 ARG 4 3HB ARG 4 -0.908 -2.561 -0.972 30 HG2 ARG 4 2HG ARG 4 2.089 -2.703 -0.996 31 HG3 ARG 4 3HG ARG 4 1.093 -3.511 -2.208 32 HD2 ARG 4 2HD ARG 4 0.398 -0.703 -1.725 33 HD3 ARG 4 3HD ARG 4 2.010 -0.954 -2.392 34 HE ARG 4 HE ARG 4 -0.506 -1.374 -3.725 35 HH11 ARG 4 1HH1 ARG 4 2.878 -2.189 -3.647 36 HH12 ARG 4 2HH1 ARG 4 2.943 -2.635 -5.320 37 HH21 ARG 4 2HH2 ARG 4 1.059 -2.502 -6.617 38 HH22 ARG 4 1HH2 ARG 4 -0.433 -1.957 -5.929 39 H LEU 5 H LEU 5 0.349 -1.892 3.279 40 HA LEU 5 HA LEU 5 -2.205 -3.177 3.763 41 HB2 LEU 5 2HB LEU 5 0.251 -2.824 5.190 42 HB3 LEU 5 3HB LEU 5 -1.089 -2.249 6.180 43 HG LEU 5 HG LEU 5 -0.425 -4.628 6.573 44 HD11 LEU 5 1HD1 LEU 5 -2.650 -3.744 7.150 45 HD12 LEU 5 2HD1 LEU 5 -2.693 -5.450 6.706 46 HD13 LEU 5 3HD1 LEU 5 -3.235 -4.227 5.557 47 HD21 LEU 5 3HD2 LEU 5 -0.075 -4.971 4.028 48 HD22 LEU 5 1HD2 LEU 5 -1.809 -5.292 4.005 49 HD23 LEU 5 2HD2 LEU 5 -0.741 -6.290 4.992 50 H LYS 6 H LYS 6 -3.706 -2.242 5.389 51 HA LYS 6 HA LYS 6 -4.519 0.355 4.603 52 HB2 LYS 6 2HB LYS 6 -6.397 0.009 5.909 53 HB3 LYS 6 3HB LYS 6 -5.903 -1.643 5.564 54 HG2 LYS 6 2HG LYS 6 -5.427 -0.095 8.100 55 HG3 LYS 6 3HG LYS 6 -6.493 -1.484 7.873 56 HD2 LYS 6 2HD LYS 6 -4.388 -2.757 7.175 57 HD3 LYS 6 3HD LYS 6 -3.489 -1.404 7.864 58 HE2 LYS 6 2HE LYS 6 -3.945 -2.021 9.977 59 HE3 LYS 6 3HE LYS 6 -5.607 -2.466 9.592 60 HZ1 LYS 6 3HZ LYS 6 -4.263 -4.373 10.282 61 HZ2 LYS 6 1HZ LYS 6 -3.217 -4.119 8.977 62 HZ3 LYS 6 2HZ LYS 6 -4.829 -4.550 8.698 63 H LYS 7 H LYS 7 -5.220 1.879 6.589 64 HA LYS 7 HA LYS 7 -2.690 2.580 7.889 65 HB2 LYS 7 2HB LYS 7 -5.178 4.278 7.785 66 HB3 LYS 7 3HB LYS 7 -3.524 4.794 8.088 67 HG2 LYS 7 2HG LYS 7 -4.641 3.792 5.478 68 HG3 LYS 7 3HG LYS 7 -4.202 5.455 5.874 69 HD2 LYS 7 2HD LYS 7 -1.931 3.929 6.451 70 HD3 LYS 7 3HD LYS 7 -2.544 3.296 4.921 71 HE2 LYS 7 2HE LYS 7 -2.267 5.310 3.827 72 HE3 LYS 7 3HE LYS 7 -2.336 6.248 5.318 73 HZ1 LYS 7 3HZ LYS 7 -0.122 6.338 4.961 74 HZ2 LYS 7 1HZ LYS 7 -0.074 4.897 4.077 75 HZ3 LYS 7 2HZ LYS 7 -0.142 4.850 5.766 76 H TRP 8 H TRP 8 -3.681 0.460 9.128 77 HA TRP 8 HA TRP 8 -4.733 1.569 11.637 78 HB2 TRP 8 2HB TRP 8 -6.192 -0.094 9.931 79 HB3 TRP 8 3HB TRP 8 -5.614 -1.162 11.207 80 HD1 TRP 8 HD1 TRP 8 -6.999 2.469 11.385 81 HE1 TRP 8 HE1 TRP 8 -8.875 2.507 13.147 82 HE3 TRP 8 HE3 TRP 8 -7.009 -2.480 12.666 83 HZ2 TRP 8 HZ2 TRP 8 -10.185 0.680 14.855 84 HZ3 TRP 8 HZ3 TRP 8 -8.604 -3.254 14.373 85 HH2 TRP 8 HH2 TRP 8 -10.157 -1.704 15.444 86 H ILE 9 H ILE 9 -2.145 0.325 10.303 87 HA ILE 9 HA ILE 9 -1.302 -0.991 12.768 88 HB ILE 9 HB ILE 9 -0.102 -2.744 11.345 89 HG12 ILE 9 2HG1 ILE 9 -1.472 -3.294 9.243 90 HG13 ILE 9 3HG1 ILE 9 -2.087 -1.649 9.360 91 HG21 ILE 9 1HG2 ILE 9 -2.239 -4.130 11.175 92 HG22 ILE 9 2HG2 ILE 9 -1.812 -3.489 12.761 93 HG23 ILE 9 3HG2 ILE 9 -3.067 -2.705 11.802 94 HD11 ILE 9 3HD1 ILE 9 -0.083 -0.715 8.788 95 HD12 ILE 9 1HD1 ILE 9 0.853 -2.084 9.387 96 HD13 ILE 9 2HD1 ILE 9 -0.023 -2.215 7.862 97 H GLN 10 H GLN 10 -0.736 1.580 11.541 98 HA GLN 10 HA GLN 10 1.638 1.754 10.151 99 HB2 GLN 10 2HB GLN 10 -0.036 3.524 11.615 100 HB3 GLN 10 3HB GLN 10 1.621 3.817 12.125 101 HG2 GLN 10 2HG GLN 10 2.220 3.992 9.687 102 HG3 GLN 10 3HG GLN 10 0.490 3.986 9.349 103 HE21 GLN 10 2HE2 GLN 10 2.281 7.250 11.010 104 HE22 GLN 10 1HE2 GLN 10 3.063 5.710 11.002 105 H LYS 11 H LYS 11 1.118 0.799 13.423 106 HA LYS 11 HA LYS 11 3.715 1.333 14.434 107 HB2 LYS 11 2HB LYS 11 1.747 0.948 15.877 108 HB3 LYS 11 3HB LYS 11 1.698 -0.728 15.346 109 HG2 LYS 11 2HG LYS 11 4.210 0.309 16.554 110 HG3 LYS 11 3HG LYS 11 2.839 -0.044 17.608 111 HD2 LYS 11 2HD LYS 11 3.342 -2.151 15.660 112 HD3 LYS 11 3HD LYS 11 4.719 -1.858 16.726 113 HE2 LYS 11 2HE LYS 11 3.129 -2.011 18.660 114 HE3 LYS 11 3HE LYS 11 1.891 -2.534 17.518 115 HZ1 LYS 11 3HZ LYS 11 3.775 -4.248 16.894 116 HZ2 LYS 11 1HZ LYS 11 2.689 -4.542 18.158 117 HZ3 LYS 11 2HZ LYS 11 4.242 -3.965 18.495 118 H VAL 12 H VAL 12 2.198 -1.631 13.178 119 HA VAL 12 HA VAL 12 4.449 -3.290 13.447 120 HB VAL 12 HB VAL 12 2.130 -3.468 11.521 121 HG11 VAL 12 1HG1 VAL 12 2.792 -5.842 11.265 122 HG12 VAL 12 2HG1 VAL 12 3.977 -4.715 10.603 123 HG13 VAL 12 3HG1 VAL 12 4.272 -5.493 12.158 124 HG21 VAL 12 3HG2 VAL 12 2.552 -5.240 13.886 125 HG22 VAL 12 1HG2 VAL 12 1.879 -3.626 14.116 126 HG23 VAL 12 2HG2 VAL 12 1.054 -4.786 13.075 127 H ILE 13 H ILE 13 3.216 -1.556 10.588 128 HA ILE 13 HA ILE 13 5.320 -2.286 8.868 129 HB ILE 13 HB ILE 13 3.129 -1.339 8.130 130 HG12 ILE 13 2HG1 ILE 13 5.399 0.320 7.050 131 HG13 ILE 13 3HG1 ILE 13 5.303 -1.413 6.753 132 HG21 ILE 13 1HG2 ILE 13 3.195 0.515 9.855 133 HG22 ILE 13 2HG2 ILE 13 4.304 1.351 8.771 134 HG23 ILE 13 3HG2 ILE 13 2.667 0.971 8.236 135 HD11 ILE 13 3HD1 ILE 13 3.731 0.796 5.620 136 HD12 ILE 13 1HD1 ILE 13 4.213 -0.745 4.909 137 HD13 ILE 13 2HD1 ILE 13 2.833 -0.672 6.006 138 H ASP 14 H ASP 14 4.958 0.329 11.172 139 HA ASP 14 HA ASP 14 6.942 2.070 10.395 140 HB2 ASP 14 2HB ASP 14 5.603 1.397 12.915 141 HB3 ASP 14 3HB ASP 14 7.222 2.057 13.133 142 H GLN 15 H GLN 15 7.254 -1.099 11.792 143 HA GLN 15 HA GLN 15 10.174 -0.751 11.930 144 HB2 GLN 15 2HB GLN 15 8.245 -2.391 13.500 145 HB3 GLN 15 3HB GLN 15 9.858 -3.042 13.243 146 HG2 GLN 15 2HG GLN 15 10.876 -1.262 14.385 147 HG3 GLN 15 3HG GLN 15 9.409 -0.286 14.335 148 HE21 GLN 15 2HE2 GLN 15 8.153 -1.494 17.313 149 HE22 GLN 15 1HE2 GLN 15 8.049 -0.377 15.999 150 H PHE 16 H PHE 16 7.657 -2.233 10.215 151 HA PHE 16 HA PHE 16 7.561 -3.823 8.585 152 HB2 PHE 16 2HB PHE 16 8.943 -2.289 7.367 153 HB3 PHE 16 3HB PHE 16 10.385 -2.812 8.231 154 HD1 PHE 16 HD1 PHE 16 7.698 -4.203 6.053 155 HD2 PHE 16 HD2 PHE 16 11.795 -4.303 7.201 156 HE1 PHE 16 HE1 PHE 16 8.149 -5.856 4.287 157 HE2 PHE 16 HE2 PHE 16 12.253 -5.955 5.437 158 HZ PHE 16 HZ PHE 16 10.429 -6.734 3.977 159 H GLY 17 H GLY 17 7.276 -5.609 9.970 160 HA2 GLY 17 2HA GLY 17 9.275 -7.027 11.290 161 HA3 GLY 17 3HA GLY 17 7.758 -7.719 10.734 162 H GLU 18 H GLU 18 7.677 -8.798 8.750 163 HA GLU 18 HA GLU 18 10.278 -9.774 7.852 164 HB2 GLU 18 2HB GLU 18 8.200 -11.233 8.459 165 HB3 GLU 18 3HB GLU 18 7.649 -10.805 6.845 166 HG2 GLU 18 2HG GLU 18 8.718 -12.806 6.482 167 HG3 GLU 18 3HG GLU 18 9.978 -11.636 6.091 Start of MODEL 3 1 H1 HIS 1 H HIS 1 -0.782 -5.550 -1.323 2 HA HIS 1 HA HIS 1 -1.006 -3.021 -2.468 3 HB2 HIS 1 2HB HIS 1 -3.245 -4.080 -3.167 4 HB3 HIS 1 3HB HIS 1 -3.697 -3.932 -1.472 5 HD1 HIS 1 HD1 HIS 1 -3.020 -1.239 -0.632 6 HD2 HIS 1 HD2 HIS 1 -4.257 -1.990 -4.526 7 HE1 HIS 1 HE1 HIS 1 -3.855 0.965 -1.509 8 H VAL 2 H VAL 2 -1.845 -5.133 0.205 9 HA VAL 2 HA VAL 2 -2.180 -3.216 2.215 10 HB VAL 2 HB VAL 2 -1.677 -4.993 3.812 11 HG11 VAL 2 1HG1 VAL 2 -3.585 -5.219 1.644 12 HG12 VAL 2 2HG1 VAL 2 -3.173 -6.793 2.327 13 HG13 VAL 2 3HG1 VAL 2 -3.798 -5.514 3.369 14 HG21 VAL 2 3HG2 VAL 2 -0.629 -6.414 1.380 15 HG22 VAL 2 1HG2 VAL 2 0.194 -6.092 2.906 16 HG23 VAL 2 2HG2 VAL 2 -1.108 -7.279 2.840 17 H PHE 3 H PHE 3 0.689 -4.479 0.707 18 HA PHE 3 HA PHE 3 2.570 -3.764 2.680 19 HB2 PHE 3 2HB PHE 3 2.701 -4.355 -0.248 20 HB3 PHE 3 3HB PHE 3 4.107 -3.644 0.537 21 HD1 PHE 3 HD1 PHE 3 5.656 -5.023 1.542 22 HD2 PHE 3 HD2 PHE 3 1.701 -6.462 0.906 23 HE1 PHE 3 HE1 PHE 3 6.345 -7.251 2.326 24 HE2 PHE 3 HE2 PHE 3 2.383 -8.692 1.690 25 HZ PHE 3 HZ PHE 3 4.707 -9.089 2.402 26 H ARG 4 H ARG 4 0.875 -1.923 0.286 27 HA ARG 4 HA ARG 4 2.653 0.361 0.519 28 HB2 ARG 4 2HB ARG 4 0.153 -0.178 -1.070 29 HB3 ARG 4 3HB ARG 4 0.869 1.426 -0.985 30 HG2 ARG 4 2HG ARG 4 1.856 0.669 -2.885 31 HG3 ARG 4 3HG ARG 4 3.041 0.110 -1.702 32 HD2 ARG 4 2HD ARG 4 2.478 -2.077 -1.967 33 HD3 ARG 4 3HD ARG 4 0.790 -1.711 -2.318 34 HE ARG 4 HE ARG 4 2.538 -0.853 -4.405 35 HH11 ARG 4 1HH1 ARG 4 0.890 -3.617 -3.076 36 HH12 ARG 4 2HH1 ARG 4 0.836 -4.472 -4.582 37 HH21 ARG 4 2HH2 ARG 4 1.736 -3.534 -6.468 38 HH22 ARG 4 1HH2 ARG 4 2.472 -1.969 -6.394 39 H LEU 5 H LEU 5 -0.325 -0.795 1.852 40 HA LEU 5 HA LEU 5 -1.583 1.520 2.672 41 HB2 LEU 5 2HB LEU 5 -1.681 -1.258 3.323 42 HB3 LEU 5 3HB LEU 5 -1.766 -0.319 4.812 43 HG LEU 5 HG LEU 5 -3.985 -0.905 3.915 44 HD11 LEU 5 1HD1 LEU 5 -3.243 2.011 3.975 45 HD12 LEU 5 2HD1 LEU 5 -3.867 1.026 5.298 46 HD13 LEU 5 3HD1 LEU 5 -4.906 1.424 3.930 47 HD21 LEU 5 3HD2 LEU 5 -4.508 -0.681 1.769 48 HD22 LEU 5 1HD2 LEU 5 -2.838 -0.205 1.462 49 HD23 LEU 5 2HD2 LEU 5 -4.059 1.026 1.784 50 H LYS 6 H LYS 6 0.439 -0.439 4.860 51 HA LYS 6 HA LYS 6 1.668 0.138 6.691 52 HB2 LYS 6 2HB LYS 6 2.341 2.449 4.864 53 HB3 LYS 6 3HB LYS 6 3.203 2.084 6.352 54 HG2 LYS 6 2HG LYS 6 3.012 0.329 3.913 55 HG3 LYS 6 3HG LYS 6 4.427 1.232 4.460 56 HD2 LYS 6 2HD LYS 6 4.956 -0.780 5.369 57 HD3 LYS 6 3HD LYS 6 3.943 -0.173 6.681 58 HE2 LYS 6 2HE LYS 6 2.403 -1.754 6.345 59 HE3 LYS 6 3HE LYS 6 2.389 -1.475 4.604 60 HZ1 LYS 6 3HZ LYS 6 3.405 -3.421 4.408 61 HZ2 LYS 6 1HZ LYS 6 3.643 -3.555 6.078 62 HZ3 LYS 6 2HZ LYS 6 4.775 -2.736 5.125 63 H LYS 7 H LYS 7 -0.921 0.726 7.128 64 HA LYS 7 HA LYS 7 -0.723 3.031 8.887 65 HB2 LYS 7 2HB LYS 7 -2.166 3.100 6.391 66 HB3 LYS 7 3HB LYS 7 -3.279 3.291 7.740 67 HG2 LYS 7 2HG LYS 7 -0.836 4.905 7.921 68 HG3 LYS 7 3HG LYS 7 -1.906 5.311 6.577 69 HD2 LYS 7 2HD LYS 7 -2.561 6.656 8.430 70 HD3 LYS 7 3HD LYS 7 -3.791 5.405 8.234 71 HE2 LYS 7 2HE LYS 7 -3.432 4.660 10.298 72 HE3 LYS 7 3HE LYS 7 -1.708 4.475 9.978 73 HZ1 LYS 7 3HZ LYS 7 -2.928 7.086 10.658 74 HZ2 LYS 7 1HZ LYS 7 -1.289 6.667 10.669 75 HZ3 LYS 7 2HZ LYS 7 -2.333 6.028 11.836 76 H TRP 8 H TRP 8 -2.824 0.459 7.629 77 HA TRP 8 HA TRP 8 -4.514 0.342 9.895 78 HB2 TRP 8 2HB TRP 8 -4.446 -0.852 7.382 79 HB3 TRP 8 3HB TRP 8 -4.242 -2.197 8.500 80 HD1 TRP 8 HD1 TRP 8 -6.771 0.488 7.475 81 HE1 TRP 8 HE1 TRP 8 -9.083 -0.167 8.397 82 HE3 TRP 8 HE3 TRP 8 -5.395 -3.506 10.354 83 HZ2 TRP 8 HZ2 TRP 8 -10.179 -2.118 10.118 84 HZ3 TRP 8 HZ3 TRP 8 -7.136 -4.713 11.607 85 HH2 TRP 8 HH2 TRP 8 -9.477 -4.031 11.490 86 H ILE 9 H ILE 9 -1.309 -0.602 9.458 87 HA ILE 9 HA ILE 9 -1.163 -1.727 12.082 88 HB ILE 9 HB ILE 9 0.029 -3.849 11.011 89 HG12 ILE 9 2HG1 ILE 9 -1.260 -4.699 9.099 90 HG13 ILE 9 3HG1 ILE 9 -2.188 -3.204 9.053 91 HG21 ILE 9 1HG2 ILE 9 -2.362 -3.330 12.353 92 HG22 ILE 9 2HG2 ILE 9 -2.797 -4.403 11.023 93 HG23 ILE 9 3HG2 ILE 9 -1.554 -4.887 12.176 94 HD11 ILE 9 3HD1 ILE 9 0.762 -3.009 8.850 95 HD12 ILE 9 1HD1 ILE 9 -0.131 -3.627 7.461 96 HD13 ILE 9 2HD1 ILE 9 -0.496 -2.025 8.102 97 H GLN 10 H GLN 10 0.029 0.379 10.360 98 HA GLN 10 HA GLN 10 2.611 -0.136 9.545 99 HB2 GLN 10 2HB GLN 10 2.978 2.166 9.585 100 HB3 GLN 10 3HB GLN 10 1.232 2.044 9.422 101 HG2 GLN 10 2HG GLN 10 1.001 2.403 11.842 102 HG3 GLN 10 3HG GLN 10 2.750 2.586 11.964 103 HE21 GLN 10 2HE2 GLN 10 2.818 5.872 10.838 104 HE22 GLN 10 1HE2 GLN 10 3.709 4.460 11.283 105 H LYS 11 H LYS 11 1.340 -0.092 12.737 106 HA LYS 11 HA LYS 11 3.740 0.445 14.152 107 HB2 LYS 11 2HB LYS 11 1.514 0.666 15.175 108 HB3 LYS 11 3HB LYS 11 1.278 -1.072 15.039 109 HG2 LYS 11 2HG LYS 11 3.660 -0.083 16.515 110 HG3 LYS 11 3HG LYS 11 2.075 0.040 17.284 111 HD2 LYS 11 2HD LYS 11 2.568 -2.555 16.036 112 HD3 LYS 11 3HD LYS 11 3.710 -2.167 17.324 113 HE2 LYS 11 2HE LYS 11 1.854 -1.732 18.847 114 HE3 LYS 11 3HE LYS 11 0.703 -2.080 17.558 115 HZ1 LYS 11 3HZ LYS 11 1.400 -3.901 19.290 116 HZ2 LYS 11 1HZ LYS 11 2.691 -4.124 18.219 117 HZ3 LYS 11 2HZ LYS 11 1.100 -4.304 17.675 118 H VAL 12 H VAL 12 2.091 -2.573 13.257 119 HA VAL 12 HA VAL 12 3.913 -4.334 14.466 120 HB VAL 12 HB VAL 12 2.099 -4.731 12.088 121 HG11 VAL 12 1HG1 VAL 12 2.434 -7.160 12.496 122 HG12 VAL 12 2HG1 VAL 12 3.878 -6.335 11.904 123 HG13 VAL 12 3HG1 VAL 12 3.736 -6.751 13.612 124 HG21 VAL 12 3HG2 VAL 12 1.797 -5.782 14.891 125 HG22 VAL 12 1HG2 VAL 12 1.114 -4.244 14.364 126 HG23 VAL 12 2HG2 VAL 12 0.591 -5.747 13.604 127 H ILE 13 H ILE 13 3.710 -3.201 11.096 128 HA ILE 13 HA ILE 13 6.033 -4.557 10.222 129 HB ILE 13 HB ILE 13 4.282 -3.724 8.684 130 HG12 ILE 13 2HG1 ILE 13 6.279 -2.322 7.324 131 HG13 ILE 13 3HG1 ILE 13 7.155 -3.432 8.373 132 HG21 ILE 13 1HG2 ILE 13 5.472 -0.986 8.953 133 HG22 ILE 13 2HG2 ILE 13 3.950 -1.468 8.205 134 HG23 ILE 13 3HG2 ILE 13 4.118 -1.498 9.960 135 HD11 ILE 13 3HD1 ILE 13 6.653 -5.168 7.090 136 HD12 ILE 13 1HD1 ILE 13 4.946 -4.731 7.034 137 HD13 ILE 13 2HD1 ILE 13 6.081 -4.001 5.898 138 H ASP 14 H ASP 14 5.488 -1.413 11.666 139 HA ASP 14 HA ASP 14 7.841 -0.101 11.068 140 HB2 ASP 14 2HB ASP 14 6.188 1.125 12.227 141 HB3 ASP 14 3HB ASP 14 6.106 -0.059 13.529 142 H GLN 15 H GLN 15 7.317 -2.791 13.195 143 HA GLN 15 HA GLN 15 10.118 -2.633 14.088 144 HB2 GLN 15 2HB GLN 15 7.632 -3.646 15.389 145 HB3 GLN 15 3HB GLN 15 9.158 -4.425 15.786 146 HG2 GLN 15 2HG GLN 15 9.195 -1.492 15.884 147 HG3 GLN 15 3HG GLN 15 8.151 -2.274 17.070 148 HE21 GLN 15 2HE2 GLN 15 12.201 -2.843 17.221 149 HE22 GLN 15 1HE2 GLN 15 11.427 -2.409 15.738 150 H PHE 16 H PHE 16 7.973 -4.297 12.091 151 HA PHE 16 HA PHE 16 9.212 -6.884 12.250 152 HB2 PHE 16 2HB PHE 16 6.796 -6.291 11.498 153 HB3 PHE 16 3HB PHE 16 7.535 -5.956 9.936 154 HD1 PHE 16 HD1 PHE 16 7.092 -8.592 12.501 155 HD2 PHE 16 HD2 PHE 16 8.033 -7.687 8.450 156 HE1 PHE 16 HE1 PHE 16 6.989 -10.986 11.946 157 HE2 PHE 16 HE2 PHE 16 7.931 -10.080 7.888 158 HZ PHE 16 HZ PHE 16 7.408 -11.733 9.637 159 H GLY 17 H GLY 17 9.080 -4.391 9.695 160 HA2 GLY 17 2HA GLY 17 11.844 -4.573 9.103 161 HA3 GLY 17 3HA GLY 17 10.928 -5.551 7.966 162 H GLU 18 H GLU 18 11.447 -2.293 9.178 163 HA GLU 18 HA GLU 18 9.674 -0.868 7.608 164 HB2 GLU 18 2HB GLU 18 11.401 -0.102 9.432 165 HB3 GLU 18 3HB GLU 18 12.440 0.188 8.044 166 HG2 GLU 18 2HG GLU 18 10.433 1.526 7.120 167 HG3 GLU 18 3HG GLU 18 9.876 1.524 8.792 Start of MODEL 4 1 H1 HIS 1 H HIS 1 0.830 6.639 -2.565 2 HA HIS 1 HA HIS 1 -0.298 6.445 0.015 3 HB2 HIS 1 2HB HIS 1 -1.766 8.045 -1.941 4 HB3 HIS 1 3HB HIS 1 -2.721 6.717 -1.287 5 HD1 HIS 1 HD1 HIS 1 -2.045 6.668 1.601 6 HD2 HIS 1 HD2 HIS 1 -2.426 10.229 -0.506 7 HE1 HIS 1 HE1 HIS 1 -2.534 8.425 3.333 8 H VAL 2 H VAL 2 -0.245 4.310 0.204 9 HA VAL 2 HA VAL 2 -0.878 2.634 -2.111 10 HB VAL 2 HB VAL 2 0.227 1.758 0.558 11 HG11 VAL 2 1HG1 VAL 2 0.450 0.346 -2.084 12 HG12 VAL 2 2HG1 VAL 2 0.713 -0.299 -0.462 13 HG13 VAL 2 3HG1 VAL 2 -0.920 0.095 -1.002 14 HG21 VAL 2 3HG2 VAL 2 2.392 1.599 -0.822 15 HG22 VAL 2 1HG2 VAL 2 1.601 2.725 -1.925 16 HG23 VAL 2 2HG2 VAL 2 1.886 3.187 -0.247 17 H PHE 3 H PHE 3 -1.982 3.398 1.122 18 HA PHE 3 HA PHE 3 -3.966 3.005 2.170 19 HB2 PHE 3 2HB PHE 3 -4.590 2.754 -0.615 20 HB3 PHE 3 3HB PHE 3 -5.484 1.531 0.282 21 HD1 PHE 3 HD1 PHE 3 -4.717 5.170 0.282 22 HD2 PHE 3 HD2 PHE 3 -7.462 2.094 1.340 23 HE1 PHE 3 HE1 PHE 3 -6.361 6.873 0.952 24 HE2 PHE 3 HE2 PHE 3 -9.111 3.792 2.011 25 HZ PHE 3 HZ PHE 3 -8.562 6.185 1.817 26 H ARG 4 H ARG 4 -3.915 0.197 -0.009 27 HA ARG 4 HA ARG 4 -4.592 -1.677 1.934 28 HB2 ARG 4 2HB ARG 4 -3.905 -1.695 -0.825 29 HB3 ARG 4 3HB ARG 4 -2.939 -2.931 -0.029 30 HG2 ARG 4 2HG ARG 4 -4.734 -4.225 0.453 31 HG3 ARG 4 3HG ARG 4 -5.817 -2.845 0.643 32 HD2 ARG 4 2HD ARG 4 -6.553 -3.079 -1.439 33 HD3 ARG 4 3HD ARG 4 -4.909 -2.990 -2.069 34 HE ARG 4 HE ARG 4 -4.965 -5.249 -2.367 35 HH11 ARG 4 1HH1 ARG 4 -7.402 -4.377 -0.039 36 HH12 ARG 4 2HH1 ARG 4 -8.054 -5.978 0.073 37 HH21 ARG 4 2HH2 ARG 4 -7.149 -7.675 -1.171 38 HH22 ARG 4 1HH2 ARG 4 -5.814 -7.361 -2.228 39 H LEU 5 H LEU 5 -1.374 -0.859 0.652 40 HA LEU 5 HA LEU 5 0.708 -1.052 1.550 41 HB2 LEU 5 2HB LEU 5 -1.033 -0.691 3.784 42 HB3 LEU 5 3HB LEU 5 0.225 -1.847 4.220 43 HG LEU 5 HG LEU 5 0.958 0.772 2.970 44 HD11 LEU 5 1HD1 LEU 5 -0.178 0.333 5.651 45 HD12 LEU 5 2HD1 LEU 5 -0.110 1.795 4.668 46 HD13 LEU 5 3HD1 LEU 5 1.305 1.285 5.589 47 HD21 LEU 5 3HD2 LEU 5 2.963 0.399 4.436 48 HD22 LEU 5 1HD2 LEU 5 2.740 -0.791 3.153 49 HD23 LEU 5 2HD2 LEU 5 2.303 -1.193 4.814 50 H LYS 6 H LYS 6 2.157 -2.671 1.500 51 HA LYS 6 HA LYS 6 1.447 -5.279 0.948 52 HB2 LYS 6 2HB LYS 6 3.742 -5.839 1.125 53 HB3 LYS 6 3HB LYS 6 3.696 -4.165 0.587 54 HG2 LYS 6 2HG LYS 6 4.045 -4.956 3.466 55 HG3 LYS 6 3HG LYS 6 5.394 -4.700 2.356 56 HD2 LYS 6 2HD LYS 6 4.435 -2.406 1.913 57 HD3 LYS 6 3HD LYS 6 3.336 -2.696 3.264 58 HE2 LYS 6 2HE LYS 6 4.929 -2.276 4.772 59 HE3 LYS 6 3HE LYS 6 6.099 -3.294 3.933 60 HZ1 LYS 6 3HZ LYS 6 7.121 -1.456 3.286 61 HZ2 LYS 6 1HZ LYS 6 5.931 -0.482 3.990 62 HZ3 LYS 6 2HZ LYS 6 5.755 -1.009 2.393 63 H LYS 7 H LYS 7 1.874 -3.728 4.034 64 HA LYS 7 HA LYS 7 1.294 -6.292 5.368 65 HB2 LYS 7 2HB LYS 7 3.081 -4.021 6.136 66 HB3 LYS 7 3HB LYS 7 2.311 -4.964 7.405 67 HG2 LYS 7 2HG LYS 7 3.897 -6.252 5.209 68 HG3 LYS 7 3HG LYS 7 4.649 -5.654 6.690 69 HD2 LYS 7 2HD LYS 7 4.175 -7.642 7.587 70 HD3 LYS 7 3HD LYS 7 2.485 -7.132 7.588 71 HE2 LYS 7 2HE LYS 7 2.225 -8.088 5.331 72 HE3 LYS 7 3HE LYS 7 3.897 -8.644 5.392 73 HZ1 LYS 7 3HZ LYS 7 1.876 -9.448 7.402 74 HZ2 LYS 7 1HZ LYS 7 3.394 -10.139 7.118 75 HZ3 LYS 7 2HZ LYS 7 2.152 -10.330 5.985 76 H TRP 8 H TRP 8 -0.348 -6.368 6.841 77 HA TRP 8 HA TRP 8 -2.271 -4.220 6.734 78 HB2 TRP 8 2HB TRP 8 -2.361 -6.824 8.273 79 HB3 TRP 8 3HB TRP 8 -3.715 -5.728 8.014 80 HD1 TRP 8 HD1 TRP 8 -4.361 -5.382 5.274 81 HE1 TRP 8 HE1 TRP 8 -4.475 -7.201 3.456 82 HE3 TRP 8 HE3 TRP 8 -1.497 -8.966 7.530 83 HZ2 TRP 8 HZ2 TRP 8 -3.483 -9.809 3.035 84 HZ3 TRP 8 HZ3 TRP 8 -1.129 -11.095 6.353 85 HH2 TRP 8 HH2 TRP 8 -2.102 -11.506 4.152 86 H ILE 9 H ILE 9 0.443 -4.549 8.459 87 HA ILE 9 HA ILE 9 -0.490 -2.758 10.530 88 HB ILE 9 HB ILE 9 0.772 -4.240 12.268 89 HG12 ILE 9 2HG1 ILE 9 0.396 -6.670 11.841 90 HG13 ILE 9 3HG1 ILE 9 -0.080 -6.271 10.194 91 HG21 ILE 9 1HG2 ILE 9 -1.259 -4.541 13.140 92 HG22 ILE 9 2HG2 ILE 9 -1.875 -3.785 11.671 93 HG23 ILE 9 3HG2 ILE 9 -1.783 -5.543 11.786 94 HD11 ILE 9 3HD1 ILE 9 2.611 -5.637 11.374 95 HD12 ILE 9 1HD1 ILE 9 2.253 -7.074 10.417 96 HD13 ILE 9 2HD1 ILE 9 2.115 -5.472 9.690 97 H GLN 10 H GLN 10 1.310 -2.535 8.309 98 HA GLN 10 HA GLN 10 3.995 -2.807 8.848 99 HB2 GLN 10 2HB GLN 10 4.391 -1.328 7.107 100 HB3 GLN 10 3HB GLN 10 2.764 -1.892 6.747 101 HG2 GLN 10 2HG GLN 10 3.482 0.697 8.104 102 HG3 GLN 10 3HG GLN 10 2.956 0.506 6.432 103 HE21 GLN 10 2HE2 GLN 10 0.180 1.418 8.881 104 HE22 GLN 10 1HE2 GLN 10 1.815 1.965 8.773 105 H LYS 11 H LYS 11 1.724 -0.603 10.243 106 HA LYS 11 HA LYS 11 3.551 1.339 11.199 107 HB2 LYS 11 2HB LYS 11 1.127 1.741 11.030 108 HB3 LYS 11 3HB LYS 11 0.844 0.551 12.295 109 HG2 LYS 11 2HG LYS 11 2.659 2.831 12.879 110 HG3 LYS 11 3HG LYS 11 0.920 3.125 12.820 111 HD2 LYS 11 2HD LYS 11 1.638 0.739 14.340 112 HD3 LYS 11 3HD LYS 11 2.326 2.223 15.004 113 HE2 LYS 11 2HE LYS 11 -0.565 2.071 14.226 114 HE3 LYS 11 3HE LYS 11 -0.016 1.471 15.790 115 HZ1 LYS 11 3HZ LYS 11 -0.769 3.974 15.391 116 HZ2 LYS 11 1HZ LYS 11 0.878 4.136 15.039 117 HZ3 LYS 11 2HZ LYS 11 0.390 3.543 16.545 118 H VAL 12 H VAL 12 2.095 -1.526 12.716 119 HA VAL 12 HA VAL 12 3.318 -1.229 15.231 120 HB VAL 12 HB VAL 12 2.315 -3.702 13.821 121 HG11 VAL 12 1HG1 VAL 12 3.951 -4.411 15.431 122 HG12 VAL 12 2HG1 VAL 12 3.255 -3.359 16.666 123 HG13 VAL 12 3HG1 VAL 12 2.345 -4.749 16.075 124 HG21 VAL 12 3HG2 VAL 12 0.347 -3.448 15.117 125 HG22 VAL 12 1HG2 VAL 12 1.086 -2.201 16.122 126 HG23 VAL 12 2HG2 VAL 12 0.699 -1.860 14.435 127 H ILE 13 H ILE 13 4.256 -3.210 12.424 128 HA ILE 13 HA ILE 13 6.638 -4.201 13.586 129 HB ILE 13 HB ILE 13 5.486 -5.241 11.636 130 HG12 ILE 13 2HG1 ILE 13 8.270 -4.623 10.742 131 HG13 ILE 13 3HG1 ILE 13 8.042 -5.410 12.300 132 HG21 ILE 13 1HG2 ILE 13 5.128 -3.017 10.480 133 HG22 ILE 13 2HG2 ILE 13 6.811 -3.124 9.965 134 HG23 ILE 13 3HG2 ILE 13 5.654 -4.354 9.456 135 HD11 ILE 13 3HD1 ILE 13 8.218 -7.258 11.027 136 HD12 ILE 13 1HD1 ILE 13 6.492 -6.979 10.800 137 HD13 ILE 13 2HD1 ILE 13 7.640 -6.448 9.571 138 H ASP 14 H ASP 14 5.882 -1.324 11.738 139 HA ASP 14 HA ASP 14 8.381 -0.502 10.910 140 HB2 ASP 14 2HB ASP 14 6.537 0.785 10.194 141 HB3 ASP 14 3HB ASP 14 5.978 1.054 11.843 142 H GLN 15 H GLN 15 7.063 -0.583 14.119 143 HA GLN 15 HA GLN 15 9.449 0.805 15.141 144 HB2 GLN 15 2HB GLN 15 6.631 0.631 16.096 145 HB3 GLN 15 3HB GLN 15 7.903 0.771 17.303 146 HG2 GLN 15 2HG GLN 15 8.716 2.777 15.938 147 HG3 GLN 15 3HG GLN 15 7.139 2.708 15.151 148 HE21 GLN 15 2HE2 GLN 15 6.167 4.963 17.636 149 HE22 GLN 15 1HE2 GLN 15 6.607 4.744 15.980 150 H PHE 16 H PHE 16 7.947 -2.208 14.858 151 HA PHE 16 HA PHE 16 8.964 -3.383 17.272 152 HB2 PHE 16 2HB PHE 16 6.933 -4.133 15.833 153 HB3 PHE 16 3HB PHE 16 8.139 -4.957 14.849 154 HD1 PHE 16 HD1 PHE 16 8.248 -7.200 15.271 155 HD2 PHE 16 HD2 PHE 16 7.545 -4.533 18.513 156 HE1 PHE 16 HE1 PHE 16 8.217 -9.105 16.827 157 HE2 PHE 16 HE2 PHE 16 7.514 -6.434 20.074 158 HZ PHE 16 HZ PHE 16 7.851 -8.724 19.232 159 H GLY 17 H GLY 17 10.094 -2.946 14.008 160 HA2 GLY 17 2HA GLY 17 12.476 -2.965 13.601 161 HA3 GLY 17 3HA GLY 17 12.617 -4.262 14.779 162 H GLU 18 H GLU 18 12.492 -3.524 11.524 163 HA GLU 18 HA GLU 18 11.503 -6.163 10.739 164 HB2 GLU 18 2HB GLU 18 11.455 -5.312 8.480 165 HB3 GLU 18 3HB GLU 18 10.664 -4.157 9.544 166 HG2 GLU 18 2HG GLU 18 12.919 -2.956 9.614 167 HG3 GLU 18 3HG GLU 18 13.345 -3.955 8.226 Start of MODEL 5 1 H1 HIS 1 H HIS 1 2.959 -6.422 4.406 2 HA HIS 1 HA HIS 1 2.779 -8.769 2.704 3 HB2 HIS 1 2HB HIS 1 0.583 -6.862 3.532 4 HB3 HIS 1 3HB HIS 1 0.381 -8.466 2.832 5 HD1 HIS 1 HD1 HIS 1 -0.612 -7.372 5.715 6 HD2 HIS 1 HD2 HIS 1 2.549 -9.952 4.932 7 HE1 HIS 1 HE1 HIS 1 -0.256 -8.664 7.843 8 H VAL 2 H VAL 2 1.001 -8.331 0.838 9 HA VAL 2 HA VAL 2 2.322 -6.443 -0.943 10 HB VAL 2 HB VAL 2 0.069 -8.308 -1.666 11 HG11 VAL 2 1HG1 VAL 2 0.407 -7.657 -3.774 12 HG12 VAL 2 2HG1 VAL 2 1.334 -6.318 -3.093 13 HG13 VAL 2 3HG1 VAL 2 2.159 -7.786 -3.620 14 HG21 VAL 2 3HG2 VAL 2 3.023 -8.872 -1.501 15 HG22 VAL 2 1HG2 VAL 2 1.707 -9.730 -0.699 16 HG23 VAL 2 2HG2 VAL 2 1.902 -9.851 -2.448 17 H PHE 3 H PHE 3 1.076 -4.973 0.882 18 HA PHE 3 HA PHE 3 -1.259 -3.920 -0.562 19 HB2 PHE 3 2HB PHE 3 -0.998 -4.570 2.347 20 HB3 PHE 3 3HB PHE 3 -2.012 -3.216 1.860 21 HD1 PHE 3 HD1 PHE 3 -4.204 -3.583 1.210 22 HD2 PHE 3 HD2 PHE 3 -1.459 -6.836 1.222 23 HE1 PHE 3 HE1 PHE 3 -6.050 -5.138 0.731 24 HE2 PHE 3 HE2 PHE 3 -3.300 -8.396 0.742 25 HZ PHE 3 HZ PHE 3 -5.599 -7.547 0.495 26 H ARG 4 H ARG 4 1.298 -3.251 1.800 27 HA ARG 4 HA ARG 4 2.491 -1.374 2.273 28 HB2 ARG 4 2HB ARG 4 2.594 -1.607 -0.388 29 HB3 ARG 4 3HB ARG 4 1.737 -0.075 -0.293 30 HG2 ARG 4 2HG ARG 4 3.951 0.572 -0.425 31 HG3 ARG 4 3HG ARG 4 3.628 0.630 1.309 32 HD2 ARG 4 2HD ARG 4 4.650 -1.561 1.590 33 HD3 ARG 4 3HD ARG 4 4.926 -1.670 -0.148 34 HE ARG 4 HE ARG 4 6.539 -0.299 1.752 35 HH11 ARG 4 1HH1 ARG 4 5.408 -0.183 -1.539 36 HH12 ARG 4 2HH1 ARG 4 6.775 0.713 -2.114 37 HH21 ARG 4 2HH2 ARG 4 8.444 1.317 -0.666 38 HH22 ARG 4 1HH2 ARG 4 8.343 0.881 1.006 39 H LEU 5 H LEU 5 -0.291 -1.468 3.026 40 HA LEU 5 HA LEU 5 -1.121 1.335 2.785 41 HB2 LEU 5 2HB LEU 5 -2.583 -0.902 2.466 42 HB3 LEU 5 3HB LEU 5 -2.844 -0.613 4.185 43 HG LEU 5 HG LEU 5 -4.640 0.327 2.816 44 HD11 LEU 5 1HD1 LEU 5 -4.311 1.432 4.867 45 HD12 LEU 5 2HD1 LEU 5 -4.443 2.709 3.659 46 HD13 LEU 5 3HD1 LEU 5 -2.860 2.251 4.287 47 HD21 LEU 5 3HD2 LEU 5 -4.337 1.895 1.146 48 HD22 LEU 5 1HD2 LEU 5 -2.962 0.820 0.894 49 HD23 LEU 5 2HD2 LEU 5 -2.736 2.359 1.725 50 H LYS 6 H LYS 6 0.095 2.405 4.282 51 HA LYS 6 HA LYS 6 0.630 1.427 6.893 52 HB2 LYS 6 2HB LYS 6 0.705 4.293 5.939 53 HB3 LYS 6 3HB LYS 6 1.528 3.631 7.345 54 HG2 LYS 6 2HG LYS 6 2.089 2.916 4.474 55 HG3 LYS 6 3HG LYS 6 3.068 3.973 5.495 56 HD2 LYS 6 2HD LYS 6 4.215 2.011 5.753 57 HD3 LYS 6 3HD LYS 6 3.061 1.858 7.081 58 HE2 LYS 6 2HE LYS 6 2.049 0.101 6.135 59 HE3 LYS 6 3HE LYS 6 2.033 0.857 4.543 60 HZ1 LYS 6 3HZ LYS 6 3.804 -1.116 5.582 61 HZ2 LYS 6 1HZ LYS 6 4.660 0.224 5.004 62 HZ3 LYS 6 2HZ LYS 6 3.591 -0.600 3.985 63 H LYS 7 H LYS 7 -1.463 0.804 7.643 64 HA LYS 7 HA LYS 7 -2.683 2.665 9.340 65 HB2 LYS 7 2HB LYS 7 -3.643 3.708 7.413 66 HB3 LYS 7 3HB LYS 7 -4.131 2.158 6.741 67 HG2 LYS 7 2HG LYS 7 -6.079 2.256 7.786 68 HG3 LYS 7 3HG LYS 7 -5.286 2.505 9.343 69 HD2 LYS 7 2HD LYS 7 -5.803 4.687 7.325 70 HD3 LYS 7 3HD LYS 7 -6.849 4.334 8.702 71 HE2 LYS 7 2HE LYS 7 -5.453 5.314 10.166 72 HE3 LYS 7 3HE LYS 7 -4.016 4.663 9.380 73 HZ1 LYS 7 3HZ LYS 7 -5.502 6.794 8.025 74 HZ2 LYS 7 1HZ LYS 7 -3.846 6.450 7.998 75 HZ3 LYS 7 2HZ LYS 7 -4.530 7.211 9.345 76 H TRP 8 H TRP 8 -3.614 -0.093 7.281 77 HA TRP 8 HA TRP 8 -5.239 -1.312 9.257 78 HB2 TRP 8 2HB TRP 8 -4.949 -1.679 6.599 79 HB3 TRP 8 3HB TRP 8 -4.000 -3.039 7.193 80 HD1 TRP 8 HD1 TRP 8 -5.357 -5.173 7.533 81 HE1 TRP 8 HE1 TRP 8 -7.830 -5.746 7.962 82 HE3 TRP 8 HE3 TRP 8 -7.243 -0.432 7.864 83 HZ2 TRP 8 HZ2 TRP 8 -10.258 -4.370 8.385 84 HZ3 TRP 8 HZ3 TRP 8 -9.651 -0.148 8.282 85 HH2 TRP 8 HH2 TRP 8 -11.126 -2.077 8.536 86 H ILE 9 H ILE 9 -1.911 -1.016 9.015 87 HA ILE 9 HA ILE 9 -1.463 -2.707 11.268 88 HB ILE 9 HB ILE 9 0.407 -3.966 9.838 89 HG12 ILE 9 2HG1 ILE 9 -0.524 -4.670 7.669 90 HG13 ILE 9 3HG1 ILE 9 -1.887 -3.581 7.900 91 HG21 ILE 9 1HG2 ILE 9 -0.733 -5.712 10.599 92 HG22 ILE 9 2HG2 ILE 9 -2.049 -4.616 11.017 93 HG23 ILE 9 3HG2 ILE 9 -2.037 -5.419 9.447 94 HD11 ILE 9 3HD1 ILE 9 0.083 -2.855 6.404 95 HD12 ILE 9 1HD1 ILE 9 -0.604 -1.697 7.542 96 HD13 ILE 9 2HD1 ILE 9 0.904 -2.525 7.929 97 H GLN 10 H GLN 10 -0.999 0.046 10.259 98 HA GLN 10 HA GLN 10 1.625 0.613 9.638 99 HB2 GLN 10 2HB GLN 10 1.202 2.813 10.290 100 HB3 GLN 10 3HB GLN 10 -0.398 2.195 9.899 101 HG2 GLN 10 2HG GLN 10 -0.806 1.793 12.288 102 HG3 GLN 10 3HG GLN 10 0.778 2.475 12.655 103 HE21 GLN 10 2HE2 GLN 10 -0.239 5.784 12.450 104 HE22 GLN 10 1HE2 GLN 10 1.048 4.653 12.670 105 H LYS 11 H LYS 11 0.335 -0.607 12.580 106 HA LYS 11 HA LYS 11 2.379 0.259 14.347 107 HB2 LYS 11 2HB LYS 11 0.189 -0.528 15.136 108 HB3 LYS 11 3HB LYS 11 0.550 -2.143 14.540 109 HG2 LYS 11 2HG LYS 11 2.432 -0.904 16.476 110 HG3 LYS 11 3HG LYS 11 0.880 -1.499 17.068 111 HD2 LYS 11 2HD LYS 11 2.241 -3.358 15.269 112 HD3 LYS 11 3HD LYS 11 3.149 -3.006 16.742 113 HE2 LYS 11 2HE LYS 11 1.879 -4.686 17.567 114 HE3 LYS 11 3HE LYS 11 0.718 -3.381 17.803 115 HZ1 LYS 11 3HZ LYS 11 -0.284 -5.314 16.735 116 HZ2 LYS 11 1HZ LYS 11 0.807 -5.189 15.448 117 HZ3 LYS 11 2HZ LYS 11 -0.328 -3.964 15.717 118 H VAL 12 H VAL 12 1.874 -2.761 12.543 119 HA VAL 12 HA VAL 12 4.153 -4.109 13.479 120 HB VAL 12 HB VAL 12 2.648 -4.394 10.878 121 HG11 VAL 12 1HG1 VAL 12 3.771 -6.604 10.709 122 HG12 VAL 12 2HG1 VAL 12 4.870 -5.237 10.521 123 HG13 VAL 12 3HG1 VAL 12 4.822 -6.128 12.042 124 HG21 VAL 12 3HG2 VAL 12 2.593 -6.449 13.010 125 HG22 VAL 12 1HG2 VAL 12 1.735 -4.941 13.326 126 HG23 VAL 12 2HG2 VAL 12 1.317 -5.915 11.916 127 H ILE 13 H ILE 13 3.667 -2.225 10.495 128 HA ILE 13 HA ILE 13 6.337 -2.472 9.592 129 HB ILE 13 HB ILE 13 4.455 -1.859 8.110 130 HG12 ILE 13 2HG1 ILE 13 5.902 0.448 7.427 131 HG13 ILE 13 3HG1 ILE 13 7.063 -0.612 8.220 132 HG21 ILE 13 1HG2 ILE 13 3.489 -0.256 9.867 133 HG22 ILE 13 2HG2 ILE 13 4.616 0.927 9.205 134 HG23 ILE 13 3HG2 ILE 13 3.381 0.212 8.170 135 HD11 ILE 13 3HD1 ILE 13 7.162 -1.963 6.463 136 HD12 ILE 13 1HD1 ILE 13 5.407 -2.026 6.308 137 HD13 ILE 13 2HD1 ILE 13 6.310 -0.699 5.578 138 H ASP 14 H ASP 14 4.716 -0.193 11.700 139 HA ASP 14 HA ASP 14 6.498 1.916 11.725 140 HB2 ASP 14 2HB ASP 14 4.490 2.175 12.947 141 HB3 ASP 14 3HB ASP 14 4.791 0.727 13.904 142 H GLN 15 H GLN 15 6.863 -1.274 13.037 143 HA GLN 15 HA GLN 15 9.417 -0.478 14.267 144 HB2 GLN 15 2HB GLN 15 7.385 -2.543 14.978 145 HB3 GLN 15 3HB GLN 15 9.073 -2.876 15.343 146 HG2 GLN 15 2HG GLN 15 8.646 -0.284 16.254 147 HG3 GLN 15 3HG GLN 15 7.194 -1.174 16.709 148 HE21 GLN 15 2HE2 GLN 15 10.284 -1.449 19.049 149 HE22 GLN 15 1HE2 GLN 15 9.858 -0.141 18.005 150 H PHE 16 H PHE 16 8.022 -2.124 11.681 151 HA PHE 16 HA PHE 16 10.414 -3.785 11.278 152 HB2 PHE 16 2HB PHE 16 7.950 -4.693 11.201 153 HB3 PHE 16 3HB PHE 16 7.962 -4.017 9.575 154 HD1 PHE 16 HD1 PHE 16 9.928 -6.269 11.794 155 HD2 PHE 16 HD2 PHE 16 8.747 -5.295 7.822 156 HE1 PHE 16 HE1 PHE 16 11.049 -8.297 10.967 157 HE2 PHE 16 HE2 PHE 16 9.866 -7.322 6.989 158 HZ PHE 16 HZ PHE 16 11.018 -8.826 8.562 159 H GLY 17 H GLY 17 11.400 -1.585 10.750 160 HA2 GLY 17 2HA GLY 17 10.723 -0.627 8.071 161 HA3 GLY 17 3HA GLY 17 11.820 0.148 9.205 162 H GLU 18 H GLU 18 11.865 -3.239 8.206 163 HA GLU 18 HA GLU 18 14.314 -2.734 6.671 164 HB2 GLU 18 2HB GLU 18 14.705 -3.533 9.109 165 HB3 GLU 18 3HB GLU 18 14.142 -5.092 8.523 166 HG2 GLU 18 2HG GLU 18 15.934 -5.235 6.959 167 HG3 GLU 18 3HG GLU 18 16.425 -3.574 7.289 Start of MODEL 6 1 H1 HIS 1 H HIS 1 -3.266 -7.891 2.072 2 HA HIS 1 HA HIS 1 -0.401 -7.511 2.249 3 HB2 HIS 1 2HB HIS 1 -1.887 -9.731 2.432 4 HB3 HIS 1 3HB HIS 1 -1.549 -9.779 0.704 5 HD1 HIS 1 HD1 HIS 1 -0.423 -11.783 2.919 6 HD2 HIS 1 HD2 HIS 1 1.633 -8.636 1.150 7 HE1 HIS 1 HE1 HIS 1 2.014 -12.358 3.150 8 H VAL 2 H VAL 2 0.397 -6.066 0.839 9 HA VAL 2 HA VAL 2 0.101 -6.645 -2.002 10 HB VAL 2 HB VAL 2 -0.435 -3.885 -0.895 11 HG11 VAL 2 1HG1 VAL 2 -1.196 -3.727 -3.444 12 HG12 VAL 2 2HG1 VAL 2 0.452 -3.372 -2.922 13 HG13 VAL 2 3HG1 VAL 2 0.065 -4.948 -3.614 14 HG21 VAL 2 3HG2 VAL 2 -2.711 -4.219 -1.802 15 HG22 VAL 2 1HG2 VAL 2 -2.294 -5.894 -2.162 16 HG23 VAL 2 2HG2 VAL 2 -2.328 -5.333 -0.490 17 H PHE 3 H PHE 3 1.410 -4.053 0.075 18 HA PHE 3 HA PHE 3 4.108 -4.770 -0.282 19 HB2 PHE 3 2HB PHE 3 3.369 -3.906 -2.622 20 HB3 PHE 3 3HB PHE 3 3.444 -2.313 -1.875 21 HD1 PHE 3 HD1 PHE 3 5.306 -4.989 -3.359 22 HD2 PHE 3 HD2 PHE 3 5.623 -1.556 -0.863 23 HE1 PHE 3 HE1 PHE 3 7.731 -4.917 -3.772 24 HE2 PHE 3 HE2 PHE 3 8.047 -1.478 -1.273 25 HZ PHE 3 HZ PHE 3 9.104 -3.159 -2.729 26 H ARG 4 H ARG 4 1.796 -2.163 0.244 27 HA ARG 4 HA ARG 4 3.595 -1.065 2.305 28 HB2 ARG 4 2HB ARG 4 1.444 0.367 0.734 29 HB3 ARG 4 3HB ARG 4 2.455 1.089 1.977 30 HG2 ARG 4 2HG ARG 4 3.883 1.655 0.384 31 HG3 ARG 4 3HG ARG 4 4.235 -0.060 0.163 32 HD2 ARG 4 2HD ARG 4 3.627 0.976 -1.953 33 HD3 ARG 4 3HD ARG 4 2.424 -0.219 -1.473 34 HE ARG 4 HE ARG 4 1.457 2.139 -0.505 35 HH11 ARG 4 1HH1 ARG 4 2.465 0.999 -3.636 36 HH12 ARG 4 2HH1 ARG 4 1.370 2.023 -4.506 37 HH21 ARG 4 2HH2 ARG 4 -0.024 3.440 -3.369 38 HH22 ARG 4 1HH2 ARG 4 0.011 3.491 -1.639 39 H LEU 5 H LEU 5 0.434 -2.285 1.574 40 HA LEU 5 HA LEU 5 -1.312 -2.904 2.892 41 HB2 LEU 5 2HB LEU 5 0.999 -3.065 4.570 42 HB3 LEU 5 3HB LEU 5 -0.372 -2.494 5.520 43 HG LEU 5 HG LEU 5 -0.590 -4.955 3.818 44 HD11 LEU 5 1HD1 LEU 5 1.324 -5.405 5.169 45 HD12 LEU 5 2HD1 LEU 5 -0.051 -6.244 5.886 46 HD13 LEU 5 3HD1 LEU 5 0.537 -4.744 6.603 47 HD21 LEU 5 3HD2 LEU 5 -2.684 -4.248 4.583 48 HD22 LEU 5 1HD2 LEU 5 -2.054 -3.793 6.166 49 HD23 LEU 5 2HD2 LEU 5 -2.200 -5.497 5.732 50 H LYS 6 H LYS 6 -3.013 -2.015 4.152 51 HA LYS 6 HA LYS 6 -3.530 0.662 3.811 52 HB2 LYS 6 2HB LYS 6 -5.220 0.362 5.685 53 HB3 LYS 6 3HB LYS 6 -5.350 -0.755 4.333 54 HG2 LYS 6 2HG LYS 6 -5.552 -2.226 6.047 55 HG3 LYS 6 3HG LYS 6 -3.795 -2.236 5.878 56 HD2 LYS 6 2HD LYS 6 -3.792 -0.365 7.617 57 HD3 LYS 6 3HD LYS 6 -5.473 -0.806 7.922 58 HE2 LYS 6 2HE LYS 6 -3.322 -2.888 7.957 59 HE3 LYS 6 3HE LYS 6 -3.597 -1.864 9.365 60 HZ1 LYS 6 3HZ LYS 6 -5.182 -4.044 8.337 61 HZ2 LYS 6 1HZ LYS 6 -6.086 -2.678 8.759 62 HZ3 LYS 6 2HZ LYS 6 -5.089 -3.419 9.906 63 H LYS 7 H LYS 7 -3.533 2.480 5.187 64 HA LYS 7 HA LYS 7 -1.237 2.625 6.915 65 HB2 LYS 7 2HB LYS 7 -1.958 5.016 7.191 66 HB3 LYS 7 3HB LYS 7 -1.661 4.523 5.529 67 HG2 LYS 7 2HG LYS 7 -4.017 4.345 5.102 68 HG3 LYS 7 3HG LYS 7 -4.387 4.654 6.800 69 HD2 LYS 7 2HD LYS 7 -4.713 6.647 5.385 70 HD3 LYS 7 3HD LYS 7 -3.481 6.895 6.623 71 HE2 LYS 7 2HE LYS 7 -2.946 7.742 4.289 72 HE3 LYS 7 3HE LYS 7 -1.730 6.727 5.063 73 HZ1 LYS 7 3HZ LYS 7 -2.149 6.151 2.716 74 HZ2 LYS 7 1HZ LYS 7 -3.740 5.737 3.116 75 HZ3 LYS 7 2HZ LYS 7 -2.449 4.863 3.771 76 H TRP 8 H TRP 8 -2.424 0.851 8.258 77 HA TRP 8 HA TRP 8 -3.463 2.200 10.612 78 HB2 TRP 8 2HB TRP 8 -5.296 1.180 8.863 79 HB3 TRP 8 3HB TRP 8 -5.041 -0.192 9.936 80 HD1 TRP 8 HD1 TRP 8 -5.353 3.597 10.752 81 HE1 TRP 8 HE1 TRP 8 -7.170 3.864 12.556 82 HE3 TRP 8 HE3 TRP 8 -6.792 -1.290 11.185 83 HZ2 TRP 8 HZ2 TRP 8 -8.973 2.220 13.976 84 HZ3 TRP 8 HZ3 TRP 8 -8.569 -1.858 12.789 85 HH2 TRP 8 HH2 TRP 8 -9.635 -0.138 14.155 86 H ILE 9 H ILE 9 -1.176 0.416 9.538 87 HA ILE 9 HA ILE 9 -1.143 -1.375 11.871 88 HB ILE 9 HB ILE 9 0.327 -2.864 10.259 89 HG12 ILE 9 2HG1 ILE 9 -0.589 -2.887 7.972 90 HG13 ILE 9 3HG1 ILE 9 -1.595 -1.496 8.361 91 HG21 ILE 9 1HG2 ILE 9 -2.521 -2.790 10.913 92 HG22 ILE 9 2HG2 ILE 9 -2.138 -3.754 9.487 93 HG23 ILE 9 3HG2 ILE 9 -1.363 -4.115 11.029 94 HD11 ILE 9 3HD1 ILE 9 1.293 -1.168 8.828 95 HD12 ILE 9 1HD1 ILE 9 0.785 -1.324 7.147 96 HD13 ILE 9 2HD1 ILE 9 0.111 -0.045 8.157 97 H GLN 10 H GLN 10 0.039 1.289 11.311 98 HA GLN 10 HA GLN 10 2.747 1.206 10.737 99 HB2 GLN 10 2HB GLN 10 0.910 3.087 11.835 100 HB3 GLN 10 3HB GLN 10 2.348 3.081 12.846 101 HG2 GLN 10 2HG GLN 10 3.702 3.380 10.760 102 HG3 GLN 10 3HG GLN 10 2.185 3.621 9.895 103 HE21 GLN 10 2HE2 GLN 10 2.153 6.986 10.598 104 HE22 GLN 10 1HE2 GLN 10 1.797 5.673 9.534 105 H LYS 11 H LYS 11 1.080 -0.044 13.449 106 HA LYS 11 HA LYS 11 3.188 0.048 15.351 107 HB2 LYS 11 2HB LYS 11 0.828 -0.273 15.981 108 HB3 LYS 11 3HB LYS 11 0.831 -1.840 15.183 109 HG2 LYS 11 2HG LYS 11 2.847 -1.329 17.307 110 HG3 LYS 11 3HG LYS 11 1.171 -1.619 17.779 111 HD2 LYS 11 2HD LYS 11 2.147 -3.502 15.774 112 HD3 LYS 11 3HD LYS 11 3.064 -3.553 17.282 113 HE2 LYS 11 2HE LYS 11 1.390 -5.043 17.761 114 HE3 LYS 11 3HE LYS 11 0.669 -3.551 18.361 115 HZ1 LYS 11 3HZ LYS 11 -0.259 -3.430 15.946 116 HZ2 LYS 11 1HZ LYS 11 -1.025 -4.397 17.105 117 HZ3 LYS 11 2HZ LYS 11 0.002 -5.102 15.961 118 H VAL 12 H VAL 12 2.015 -2.513 13.179 119 HA VAL 12 HA VAL 12 3.895 -4.464 13.925 120 HB VAL 12 HB VAL 12 2.428 -4.098 11.310 121 HG11 VAL 12 1HG1 VAL 12 4.012 -6.454 12.329 122 HG12 VAL 12 2HG1 VAL 12 2.952 -6.484 10.919 123 HG13 VAL 12 3HG1 VAL 12 4.385 -5.456 10.924 124 HG21 VAL 12 3HG2 VAL 12 0.667 -4.751 12.509 125 HG22 VAL 12 1HG2 VAL 12 1.458 -6.319 12.675 126 HG23 VAL 12 2HG2 VAL 12 1.670 -5.087 13.920 127 H ILE 13 H ILE 13 3.897 -2.230 11.148 128 HA ILE 13 HA ILE 13 6.425 -2.987 10.166 129 HB ILE 13 HB ILE 13 4.722 -1.703 8.871 130 HG12 ILE 13 2HG1 ILE 13 7.202 -0.044 8.836 131 HG13 ILE 13 3HG1 ILE 13 7.357 -1.770 8.523 132 HG21 ILE 13 1HG2 ILE 13 4.274 0.540 9.232 133 HG22 ILE 13 2HG2 ILE 13 4.373 -0.099 10.872 134 HG23 ILE 13 3HG2 ILE 13 5.737 0.784 10.186 135 HD11 ILE 13 3HD1 ILE 13 6.610 -1.533 6.454 136 HD12 ILE 13 1HD1 ILE 13 5.203 -0.617 6.993 137 HD13 ILE 13 2HD1 ILE 13 6.731 0.210 6.693 138 H ASP 14 H ASP 14 5.433 -0.692 12.614 139 HA ASP 14 HA ASP 14 7.670 0.899 12.861 140 HB2 ASP 14 2HB ASP 14 5.471 0.072 14.606 141 HB3 ASP 14 3HB ASP 14 6.944 0.467 15.487 142 H GLN 15 H GLN 15 7.269 -2.445 13.711 143 HA GLN 15 HA GLN 15 9.948 -2.465 14.930 144 HB2 GLN 15 2HB GLN 15 7.486 -4.068 15.388 145 HB3 GLN 15 3HB GLN 15 9.029 -4.892 15.567 146 HG2 GLN 15 2HG GLN 15 9.716 -3.430 17.294 147 HG3 GLN 15 3HG GLN 15 8.380 -2.324 16.979 148 HE21 GLN 15 2HE2 GLN 15 7.945 -5.436 19.477 149 HE22 GLN 15 1HE2 GLN 15 9.437 -5.051 18.696 150 H PHE 16 H PHE 16 8.191 -3.340 12.176 151 HA PHE 16 HA PHE 16 10.376 -5.116 11.310 152 HB2 PHE 16 2HB PHE 16 7.422 -5.436 11.067 153 HB3 PHE 16 3HB PHE 16 8.423 -6.003 9.735 154 HD1 PHE 16 HD1 PHE 16 7.216 -6.674 13.045 155 HD2 PHE 16 HD2 PHE 16 10.209 -7.707 10.201 156 HE1 PHE 16 HE1 PHE 16 7.662 -8.757 14.277 157 HE2 PHE 16 HE2 PHE 16 10.660 -9.792 11.427 158 HZ PHE 16 HZ PHE 16 9.385 -10.319 13.467 159 H GLY 17 H GLY 17 11.276 -3.009 10.589 160 HA2 GLY 17 2HA GLY 17 9.954 -1.729 8.345 161 HA3 GLY 17 3HA GLY 17 11.492 -1.263 9.058 162 H GLU 18 H GLU 18 13.401 -2.297 8.380 163 HA GLU 18 HA GLU 18 13.380 -4.357 6.403 164 HB2 GLU 18 2HB GLU 18 13.136 -1.666 5.485 165 HB3 GLU 18 3HB GLU 18 14.733 -2.254 5.045 166 HG2 GLU 18 2HG GLU 18 13.807 -3.233 3.294 167 HG3 GLU 18 3HG GLU 18 13.005 -4.339 4.408 Start of MODEL 7 1 H1 HIS 1 H HIS 1 -0.758 1.661 -6.696 2 HA HIS 1 HA HIS 1 -2.736 0.204 -7.023 3 HB2 HIS 1 2HB HIS 1 -1.782 -1.867 -5.876 4 HB3 HIS 1 3HB HIS 1 -0.721 -1.035 -7.009 5 HD1 HIS 1 HD1 HIS 1 1.121 0.570 -5.857 6 HD2 HIS 1 HD2 HIS 1 -0.749 -2.188 -3.374 7 HE1 HIS 1 HE1 HIS 1 2.580 0.405 -3.815 8 H VAL 2 H VAL 2 -1.767 0.643 -3.629 9 HA VAL 2 HA VAL 2 -2.923 0.439 -1.673 10 HB VAL 2 HB VAL 2 -5.359 1.237 -3.256 11 HG11 VAL 2 1HG1 VAL 2 -4.884 0.790 -0.524 12 HG12 VAL 2 2HG1 VAL 2 -5.009 2.538 -0.726 13 HG13 VAL 2 3HG1 VAL 2 -6.320 1.491 -1.270 14 HG21 VAL 2 3HG2 VAL 2 -2.938 2.825 -2.531 15 HG22 VAL 2 1HG2 VAL 2 -3.905 2.857 -4.006 16 HG23 VAL 2 2HG2 VAL 2 -4.519 3.607 -2.532 17 H PHE 3 H PHE 3 -2.558 -1.995 -2.669 18 HA PHE 3 HA PHE 3 -5.040 -3.417 -3.016 19 HB2 PHE 3 2HB PHE 3 -2.409 -3.912 -3.710 20 HB3 PHE 3 3HB PHE 3 -2.696 -5.048 -2.397 21 HD1 PHE 3 HD1 PHE 3 -5.343 -5.982 -2.694 22 HD2 PHE 3 HD2 PHE 3 -2.554 -4.956 -5.741 23 HE1 PHE 3 HE1 PHE 3 -6.496 -7.495 -4.255 24 HE2 PHE 3 HE2 PHE 3 -3.703 -6.466 -7.307 25 HZ PHE 3 HZ PHE 3 -5.678 -7.737 -6.565 26 H ARG 4 H ARG 4 -2.713 -2.879 -0.442 27 HA ARG 4 HA ARG 4 -4.654 -3.813 1.502 28 HB2 ARG 4 2HB ARG 4 -3.020 -5.295 2.628 29 HB3 ARG 4 3HB ARG 4 -3.467 -5.867 1.026 30 HG2 ARG 4 2HG ARG 4 -1.349 -5.878 0.389 31 HG3 ARG 4 3HG ARG 4 -1.164 -4.180 0.832 32 HD2 ARG 4 2HD ARG 4 0.381 -5.133 2.225 33 HD3 ARG 4 3HD ARG 4 -1.042 -5.172 3.265 34 HE ARG 4 HE ARG 4 -0.955 -7.449 3.209 35 HH11 ARG 4 1HH1 ARG 4 0.853 -6.198 0.509 36 HH12 ARG 4 2HH1 ARG 4 1.440 -7.751 0.015 37 HH21 ARG 4 2HH2 ARG 4 0.848 -9.628 1.186 38 HH22 ARG 4 1HH2 ARG 4 -0.187 -9.500 2.568 39 H LEU 5 H LEU 5 -3.681 -1.240 0.922 40 HA LEU 5 HA LEU 5 -2.970 0.629 2.007 41 HB2 LEU 5 2HB LEU 5 -3.646 -1.226 4.072 42 HB3 LEU 5 3HB LEU 5 -2.226 -0.307 4.565 43 HG LEU 5 HG LEU 5 -4.035 1.585 3.569 44 HD11 LEU 5 1HD1 LEU 5 -5.520 0.066 5.642 45 HD12 LEU 5 2HD1 LEU 5 -5.620 -0.491 3.972 46 HD13 LEU 5 3HD1 LEU 5 -6.116 1.150 4.385 47 HD21 LEU 5 3HD2 LEU 5 -2.361 1.528 5.558 48 HD22 LEU 5 1HD2 LEU 5 -3.760 0.978 6.482 49 HD23 LEU 5 2HD2 LEU 5 -3.804 2.538 5.659 50 H LYS 6 H LYS 6 -1.049 1.713 2.446 51 HA LYS 6 HA LYS 6 1.305 0.606 1.467 52 HB2 LYS 6 2HB LYS 6 2.424 2.576 2.594 53 HB3 LYS 6 3HB LYS 6 1.106 2.971 1.498 54 HG2 LYS 6 2HG LYS 6 0.468 4.292 3.202 55 HG3 LYS 6 3HG LYS 6 -0.261 2.800 3.800 56 HD2 LYS 6 2HD LYS 6 1.597 2.388 5.245 57 HD3 LYS 6 3HD LYS 6 2.525 3.702 4.517 58 HE2 LYS 6 2HE LYS 6 -0.074 4.533 5.565 59 HE3 LYS 6 3HE LYS 6 1.011 3.885 6.795 60 HZ1 LYS 6 3HZ LYS 6 1.331 6.268 5.108 61 HZ2 LYS 6 1HZ LYS 6 2.713 5.461 5.657 62 HZ3 LYS 6 2HZ LYS 6 1.600 6.084 6.768 63 H LYS 7 H LYS 7 -0.114 0.359 4.588 64 HA LYS 7 HA LYS 7 2.015 -1.407 5.446 65 HB2 LYS 7 2HB LYS 7 1.384 1.174 6.870 66 HB3 LYS 7 3HB LYS 7 2.150 -0.183 7.685 67 HG2 LYS 7 2HG LYS 7 3.236 1.286 5.290 68 HG3 LYS 7 3HG LYS 7 3.796 1.447 6.957 69 HD2 LYS 7 2HD LYS 7 3.932 -1.026 5.233 70 HD3 LYS 7 3HD LYS 7 5.287 -0.015 5.743 71 HE2 LYS 7 2HE LYS 7 4.773 -0.587 8.094 72 HE3 LYS 7 3HE LYS 7 3.498 -1.664 7.527 73 HZ1 LYS 7 3HZ LYS 7 6.418 -1.930 7.105 74 HZ2 LYS 7 1HZ LYS 7 5.284 -2.832 6.231 75 HZ3 LYS 7 2HZ LYS 7 5.383 -2.997 7.911 76 H TRP 8 H TRP 8 -0.634 0.394 7.018 77 HA TRP 8 HA TRP 8 -2.545 -0.308 8.042 78 HB2 TRP 8 2HB TRP 8 -2.482 -1.883 5.895 79 HB3 TRP 8 3HB TRP 8 -2.224 -3.124 7.119 80 HD1 TRP 8 HD1 TRP 8 -4.236 -1.391 9.215 81 HE1 TRP 8 HE1 TRP 8 -6.762 -1.770 8.901 82 HE3 TRP 8 HE3 TRP 8 -4.189 -3.282 4.465 83 HZ2 TRP 8 HZ2 TRP 8 -8.504 -2.744 6.905 84 HZ3 TRP 8 HZ3 TRP 8 -6.328 -3.913 3.426 85 HH2 TRP 8 HH2 TRP 8 -8.440 -3.650 4.623 86 H ILE 9 H ILE 9 0.457 -1.223 8.780 87 HA ILE 9 HA ILE 9 -0.262 -2.064 11.424 88 HB ILE 9 HB ILE 9 1.363 -4.137 11.103 89 HG12 ILE 9 2HG1 ILE 9 0.903 -5.285 8.972 90 HG13 ILE 9 3HG1 ILE 9 -0.015 -3.888 8.419 91 HG21 ILE 9 1HG2 ILE 9 -1.233 -4.975 10.174 92 HG22 ILE 9 2HG2 ILE 9 -0.463 -5.232 11.739 93 HG23 ILE 9 3HG2 ILE 9 -1.377 -3.755 11.439 94 HD11 ILE 9 3HD1 ILE 9 2.157 -3.848 7.422 95 HD12 ILE 9 1HD1 ILE 9 2.046 -2.531 8.589 96 HD13 ILE 9 2HD1 ILE 9 2.933 -4.000 8.998 97 H GLN 10 H GLN 10 1.272 0.036 10.080 98 HA GLN 10 HA GLN 10 4.016 -0.262 10.207 99 HB2 GLN 10 2HB GLN 10 4.166 2.059 10.154 100 HB3 GLN 10 3HB GLN 10 2.582 1.758 9.453 101 HG2 GLN 10 2HG GLN 10 1.552 2.227 11.636 102 HG3 GLN 10 3HG GLN 10 3.148 2.593 12.288 103 HE21 GLN 10 2HE2 GLN 10 3.466 5.579 10.259 104 HE22 GLN 10 1HE2 GLN 10 4.365 4.155 10.642 105 H LYS 11 H LYS 11 1.731 -0.173 12.772 106 HA LYS 11 HA LYS 11 3.476 0.668 14.855 107 HB2 LYS 11 2HB LYS 11 1.732 -0.323 16.356 108 HB3 LYS 11 3HB LYS 11 1.114 0.851 15.203 109 HG2 LYS 11 2HG LYS 11 -0.431 -0.672 14.719 110 HG3 LYS 11 3HG LYS 11 0.849 -1.523 13.850 111 HD2 LYS 11 2HD LYS 11 1.273 -2.954 15.679 112 HD3 LYS 11 3HD LYS 11 0.341 -1.943 16.786 113 HE2 LYS 11 2HE LYS 11 -1.708 -2.516 15.571 114 HE3 LYS 11 3HE LYS 11 -0.772 -3.530 14.473 115 HZ1 LYS 11 3HZ LYS 11 -1.738 -4.108 17.106 116 HZ2 LYS 11 1HZ LYS 11 -0.087 -4.441 16.942 117 HZ3 LYS 11 2HZ LYS 11 -1.203 -5.165 15.898 118 H VAL 12 H VAL 12 2.484 -2.500 13.622 119 HA VAL 12 HA VAL 12 3.835 -4.047 15.558 120 HB VAL 12 HB VAL 12 3.015 -4.722 12.732 121 HG11 VAL 12 1HG1 VAL 12 4.824 -6.185 13.341 122 HG12 VAL 12 2HG1 VAL 12 4.083 -6.515 14.908 123 HG13 VAL 12 3HG1 VAL 12 3.311 -7.085 13.428 124 HG21 VAL 12 3HG2 VAL 12 1.749 -5.035 15.427 125 HG22 VAL 12 1HG2 VAL 12 1.059 -4.396 13.935 126 HG23 VAL 12 2HG2 VAL 12 1.331 -6.129 14.109 127 H ILE 13 H ILE 13 4.764 -3.124 12.245 128 HA ILE 13 HA ILE 13 7.330 -4.316 12.362 129 HB ILE 13 HB ILE 13 6.255 -3.812 10.228 130 HG12 ILE 13 2HG1 ILE 13 8.554 -2.010 9.974 131 HG13 ILE 13 3HG1 ILE 13 8.918 -3.494 10.847 132 HG21 ILE 13 1HG2 ILE 13 5.522 -1.456 11.316 133 HG22 ILE 13 2HG2 ILE 13 6.885 -0.938 10.326 134 HG23 ILE 13 3HG2 ILE 13 5.526 -1.779 9.582 135 HD11 ILE 13 3HD1 ILE 13 7.642 -4.570 8.794 136 HD12 ILE 13 1HD1 ILE 13 8.189 -3.088 8.009 137 HD13 ILE 13 2HD1 ILE 13 9.362 -4.186 8.738 138 H ASP 14 H ASP 14 6.094 -1.168 13.251 139 HA ASP 14 HA ASP 14 8.386 0.355 13.359 140 HB2 ASP 14 2HB ASP 14 5.777 0.379 14.708 141 HB3 ASP 14 3HB ASP 14 7.063 1.157 15.627 142 H GLN 15 H GLN 15 7.407 -2.261 15.430 143 HA GLN 15 HA GLN 15 9.670 -1.732 17.226 144 HB2 GLN 15 2HB GLN 15 7.054 -3.094 17.540 145 HB3 GLN 15 3HB GLN 15 8.409 -3.775 18.429 146 HG2 GLN 15 2HG GLN 15 8.809 -1.629 19.498 147 HG3 GLN 15 3HG GLN 15 7.481 -0.917 18.583 148 HE21 GLN 15 2HE2 GLN 15 6.343 -1.853 21.999 149 HE22 GLN 15 1HE2 GLN 15 7.633 -0.893 21.369 150 H PHE 16 H PHE 16 8.640 -3.733 14.677 151 HA PHE 16 HA PHE 16 10.675 -5.756 15.323 152 HB2 PHE 16 2HB PHE 16 8.235 -6.423 14.866 153 HB3 PHE 16 3HB PHE 16 8.571 -6.025 13.184 154 HD1 PHE 16 HD1 PHE 16 10.179 -7.345 11.893 155 HD2 PHE 16 HD2 PHE 16 9.114 -8.398 15.877 156 HE1 PHE 16 HE1 PHE 16 11.121 -9.592 11.547 157 HE2 PHE 16 HE2 PHE 16 10.054 -10.646 15.538 158 HZ PHE 16 HZ PHE 16 11.060 -11.245 13.372 159 H GLY 17 H GLY 17 12.429 -4.455 14.611 160 HA2 GLY 17 2HA GLY 17 14.016 -4.497 12.804 161 HA3 GLY 17 3HA GLY 17 12.671 -4.409 11.676 162 H GLU 18 H GLU 18 14.088 -2.525 14.352 163 HA GLU 18 HA GLU 18 14.349 -0.281 14.648 164 HB2 GLU 18 2HB GLU 18 15.553 -0.966 12.275 165 HB3 GLU 18 3HB GLU 18 14.515 0.369 11.794 166 HG2 GLU 18 2HG GLU 18 15.963 0.928 14.243 167 HG3 GLU 18 3HG GLU 18 17.034 0.560 12.892 Start of MODEL 8 1 H1 HIS 1 H HIS 1 3.622 -1.658 -6.038 2 HA HIS 1 HA HIS 1 1.186 -2.558 -5.800 3 HB2 HIS 1 2HB HIS 1 3.660 -3.592 -4.480 4 HB3 HIS 1 3HB HIS 1 2.125 -4.387 -4.140 5 HD1 HIS 1 HD1 HIS 1 4.359 -3.532 -7.078 6 HD2 HIS 1 HD2 HIS 1 1.308 -6.158 -6.050 7 HE1 HIS 1 HE1 HIS 1 4.178 -5.140 -9.003 8 H VAL 2 H VAL 2 -0.070 -0.932 -4.727 9 HA VAL 2 HA VAL 2 -0.414 -1.522 -1.888 10 HB VAL 2 HB VAL 2 -0.273 1.332 -2.858 11 HG11 VAL 2 1HG1 VAL 2 0.061 0.677 -0.014 12 HG12 VAL 2 2HG1 VAL 2 -0.874 1.961 -0.784 13 HG13 VAL 2 3HG1 VAL 2 -1.536 0.329 -0.677 14 HG21 VAL 2 3HG2 VAL 2 1.942 0.359 -3.017 15 HG22 VAL 2 1HG2 VAL 2 1.869 1.468 -1.647 16 HG23 VAL 2 2HG2 VAL 2 1.809 -0.274 -1.376 17 H PHE 3 H PHE 3 -2.435 -2.288 -1.926 18 HA PHE 3 HA PHE 3 -4.456 -0.898 -3.534 19 HB2 PHE 3 2HB PHE 3 -3.941 -3.645 -2.993 20 HB3 PHE 3 3HB PHE 3 -5.507 -3.245 -2.295 21 HD1 PHE 3 HD1 PHE 3 -4.039 -4.546 -5.087 22 HD2 PHE 3 HD2 PHE 3 -6.901 -1.593 -3.987 23 HE1 PHE 3 HE1 PHE 3 -5.069 -4.719 -7.315 24 HE2 PHE 3 HE2 PHE 3 -7.936 -1.762 -6.212 25 HZ PHE 3 HZ PHE 3 -7.020 -3.327 -7.879 26 H ARG 4 H ARG 4 -4.339 -2.535 -0.364 27 HA ARG 4 HA ARG 4 -6.420 -0.752 0.621 28 HB2 ARG 4 2HB ARG 4 -5.239 -3.336 1.497 29 HB3 ARG 4 3HB ARG 4 -5.893 -2.288 2.748 30 HG2 ARG 4 2HG ARG 4 -7.694 -3.625 2.223 31 HG3 ARG 4 3HG ARG 4 -7.989 -2.193 1.234 32 HD2 ARG 4 2HD ARG 4 -6.678 -3.483 -0.588 33 HD3 ARG 4 3HD ARG 4 -7.018 -4.901 0.403 34 HE ARG 4 HE ARG 4 -9.433 -3.613 0.056 35 HH11 ARG 4 1HH1 ARG 4 -7.011 -5.070 -1.977 36 HH12 ARG 4 2HH1 ARG 4 -8.138 -5.531 -3.211 37 HH21 ARG 4 2HH2 ARG 4 -10.363 -5.042 -2.973 38 HH22 ARG 4 1HH2 ARG 4 -10.925 -4.214 -1.560 39 H LEU 5 H LEU 5 -3.149 -1.768 1.609 40 HA LEU 5 HA LEU 5 -2.622 0.919 2.583 41 HB2 LEU 5 2HB LEU 5 -3.098 -1.393 4.313 42 HB3 LEU 5 3HB LEU 5 -1.591 -0.544 4.650 43 HG LEU 5 HG LEU 5 -3.588 1.431 4.435 44 HD11 LEU 5 1HD1 LEU 5 -4.464 -0.973 6.016 45 HD12 LEU 5 2HD1 LEU 5 -5.342 -0.125 4.743 46 HD13 LEU 5 3HD1 LEU 5 -5.085 0.652 6.305 47 HD21 LEU 5 3HD2 LEU 5 -1.533 1.392 5.848 48 HD22 LEU 5 1HD2 LEU 5 -2.359 0.270 6.930 49 HD23 LEU 5 2HD2 LEU 5 -2.990 1.902 6.703 50 H LYS 6 H LYS 6 -0.267 0.848 3.625 51 HA LYS 6 HA LYS 6 1.412 -0.586 1.678 52 HB2 LYS 6 2HB LYS 6 3.127 1.215 2.435 53 HB3 LYS 6 3HB LYS 6 1.842 1.669 1.323 54 HG2 LYS 6 2HG LYS 6 2.102 3.368 3.006 55 HG3 LYS 6 3HG LYS 6 0.548 2.558 3.219 56 HD2 LYS 6 2HD LYS 6 1.439 1.240 5.037 57 HD3 LYS 6 3HD LYS 6 3.052 1.907 4.773 58 HE2 LYS 6 2HE LYS 6 0.709 3.677 5.386 59 HE3 LYS 6 3HE LYS 6 1.618 2.886 6.672 60 HZ1 LYS 6 3HZ LYS 6 2.590 4.882 4.715 61 HZ2 LYS 6 1HZ LYS 6 3.648 3.925 5.625 62 HZ3 LYS 6 2HZ LYS 6 2.586 4.987 6.403 63 H LYS 7 H LYS 7 0.345 -1.179 4.572 64 HA LYS 7 HA LYS 7 2.636 -2.701 5.358 65 HB2 LYS 7 2HB LYS 7 2.460 -0.075 6.374 66 HB3 LYS 7 3HB LYS 7 1.991 -1.143 7.690 67 HG2 LYS 7 2HG LYS 7 4.101 -1.696 8.058 68 HG3 LYS 7 3HG LYS 7 4.310 -2.191 6.377 69 HD2 LYS 7 2HD LYS 7 4.254 0.711 6.772 70 HD3 LYS 7 3HD LYS 7 5.599 -0.100 7.578 71 HE2 LYS 7 2HE LYS 7 6.664 -0.332 5.643 72 HE3 LYS 7 3HE LYS 7 5.282 -1.177 4.948 73 HZ1 LYS 7 3HZ LYS 7 6.113 1.034 3.908 74 HZ2 LYS 7 1HZ LYS 7 5.221 1.754 5.152 75 HZ3 LYS 7 2HZ LYS 7 4.452 0.741 4.038 76 H TRP 8 H TRP 8 -0.329 -1.244 6.701 77 HA TRP 8 HA TRP 8 -2.197 -2.198 7.597 78 HB2 TRP 8 2HB TRP 8 -1.416 -4.040 5.724 79 HB3 TRP 8 3HB TRP 8 -1.425 -5.005 7.198 80 HD1 TRP 8 HD1 TRP 8 -3.982 -3.394 8.492 81 HE1 TRP 8 HE1 TRP 8 -6.323 -3.972 7.590 82 HE3 TRP 8 HE3 TRP 8 -2.639 -5.470 4.017 83 HZ2 TRP 8 HZ2 TRP 8 -7.450 -5.151 5.287 84 HZ3 TRP 8 HZ3 TRP 8 -4.409 -6.298 2.523 85 HH2 TRP 8 HH2 TRP 8 -6.764 -6.142 3.147 86 H ILE 9 H ILE 9 0.854 -2.528 8.685 87 HA ILE 9 HA ILE 9 -0.017 -3.185 11.349 88 HB ILE 9 HB ILE 9 1.944 -4.930 11.479 89 HG12 ILE 9 2HG1 ILE 9 2.070 -6.317 9.439 90 HG13 ILE 9 3HG1 ILE 9 1.054 -5.153 8.595 91 HG21 ILE 9 1HG2 ILE 9 -0.301 -6.274 10.219 92 HG22 ILE 9 2HG2 ILE 9 0.289 -6.370 11.877 93 HG23 ILE 9 3HG2 ILE 9 -0.809 -5.073 11.406 94 HD11 ILE 9 3HD1 ILE 9 2.727 -3.556 8.524 95 HD12 ILE 9 1HD1 ILE 9 3.633 -4.303 9.841 96 HD13 ILE 9 2HD1 ILE 9 3.596 -5.066 8.251 97 H GLN 10 H GLN 10 1.201 -0.936 9.991 98 HA GLN 10 HA GLN 10 3.916 -0.633 10.317 99 HB2 GLN 10 2HB GLN 10 3.579 1.671 10.192 100 HB3 GLN 10 3HB GLN 10 2.158 1.016 9.388 101 HG2 GLN 10 2HG GLN 10 0.873 1.307 11.460 102 HG3 GLN 10 3HG GLN 10 2.296 2.017 12.223 103 HE21 GLN 10 2HE2 GLN 10 0.643 5.000 11.303 104 HE22 GLN 10 1HE2 GLN 10 0.830 3.833 12.562 105 H LYS 11 H LYS 11 1.469 -0.857 12.746 106 HA LYS 11 HA LYS 11 2.862 0.368 14.882 107 HB2 LYS 11 2HB LYS 11 0.456 -0.032 14.975 108 HB3 LYS 11 3HB LYS 11 0.723 -1.769 14.919 109 HG2 LYS 11 2HG LYS 11 2.015 -0.235 17.106 110 HG3 LYS 11 3HG LYS 11 0.271 -0.498 17.185 111 HD2 LYS 11 2HD LYS 11 0.831 -2.964 16.721 112 HD3 LYS 11 3HD LYS 11 2.484 -2.526 17.160 113 HE2 LYS 11 2HE LYS 11 1.534 -1.589 19.302 114 HE3 LYS 11 3HE LYS 11 0.006 -2.349 18.862 115 HZ1 LYS 11 3HZ LYS 11 2.150 -4.195 18.651 116 HZ2 LYS 11 1HZ LYS 11 0.742 -4.295 19.583 117 HZ3 LYS 11 2HZ LYS 11 2.109 -3.515 20.200 118 H VAL 12 H VAL 12 2.517 -3.045 13.932 119 HA VAL 12 HA VAL 12 4.108 -4.144 15.952 120 HB VAL 12 HB VAL 12 3.598 -5.134 13.146 121 HG11 VAL 12 1HG1 VAL 12 4.329 -7.341 14.012 122 HG12 VAL 12 2HG1 VAL 12 5.631 -6.152 13.935 123 HG13 VAL 12 3HG1 VAL 12 4.881 -6.541 15.483 124 HG21 VAL 12 3HG2 VAL 12 1.846 -6.392 14.027 125 HG22 VAL 12 1HG2 VAL 12 2.436 -6.232 15.681 126 HG23 VAL 12 2HG2 VAL 12 1.702 -4.849 14.870 127 H ILE 13 H ILE 13 5.002 -3.286 12.610 128 HA ILE 13 HA ILE 13 7.740 -3.900 12.887 129 HB ILE 13 HB ILE 13 6.606 -3.657 10.702 130 HG12 ILE 13 2HG1 ILE 13 8.645 -1.635 10.306 131 HG13 ILE 13 3HG1 ILE 13 9.200 -2.883 11.417 132 HG21 ILE 13 1HG2 ILE 13 6.793 -0.685 11.128 133 HG22 ILE 13 2HG2 ILE 13 6.035 -1.546 9.789 134 HG23 ILE 13 3HG2 ILE 13 5.315 -1.609 11.397 135 HD11 ILE 13 3HD1 ILE 13 8.280 -3.199 8.580 136 HD12 ILE 13 1HD1 ILE 13 9.861 -3.568 9.270 137 HD13 ILE 13 2HD1 ILE 13 8.464 -4.563 9.682 138 H ASP 14 H ASP 14 5.878 -1.003 13.539 139 HA ASP 14 HA ASP 14 7.847 0.919 13.696 140 HB2 ASP 14 2HB ASP 14 5.183 0.534 14.868 141 HB3 ASP 14 3HB ASP 14 6.238 1.572 15.823 142 H GLN 15 H GLN 15 7.216 -1.737 15.844 143 HA GLN 15 HA GLN 15 9.271 -0.736 17.698 144 HB2 GLN 15 2HB GLN 15 7.141 -1.144 18.787 145 HB3 GLN 15 3HB GLN 15 7.082 -2.774 18.129 146 HG2 GLN 15 2HG GLN 15 8.825 -3.514 19.516 147 HG3 GLN 15 3HG GLN 15 9.291 -1.868 19.942 148 HE21 GLN 15 2HE2 GLN 15 7.596 -2.470 22.930 149 HE22 GLN 15 1HE2 GLN 15 9.123 -2.293 22.140 150 H PHE 16 H PHE 16 8.639 -3.027 15.291 151 HA PHE 16 HA PHE 16 10.401 -5.084 16.249 152 HB2 PHE 16 2HB PHE 16 8.401 -5.263 14.572 153 HB3 PHE 16 3HB PHE 16 9.605 -4.806 13.372 154 HD1 PHE 16 HD1 PHE 16 9.192 -7.213 16.193 155 HD2 PHE 16 HD2 PHE 16 10.721 -6.488 12.287 156 HE1 PHE 16 HE1 PHE 16 9.931 -9.556 16.051 157 HE2 PHE 16 HE2 PHE 16 11.462 -8.830 12.139 158 HZ PHE 16 HZ PHE 16 11.066 -10.367 14.022 159 H GLY 17 H GLY 17 10.584 -2.557 13.756 160 HA2 GLY 17 2HA GLY 17 13.324 -2.058 14.168 161 HA3 GLY 17 3HA GLY 17 13.152 -3.161 12.810 162 H GLU 18 H GLU 18 11.672 -0.140 14.000 163 HA GLU 18 HA GLU 18 11.002 1.744 12.912 164 HB2 GLU 18 2HB GLU 18 13.643 1.256 12.213 165 HB3 GLU 18 3HB GLU 18 12.854 1.557 10.671 166 HG2 GLU 18 2HG GLU 18 11.959 3.508 12.535 167 HG3 GLU 18 3HG GLU 18 13.719 3.426 12.602 Start of MODEL 9 1 H1 HIS 1 H HIS 1 2.309 -4.226 -6.317 2 HA HIS 1 HA HIS 1 0.440 -5.139 -5.346 3 HB2 HIS 1 2HB HIS 1 2.038 -7.707 -5.281 4 HB3 HIS 1 3HB HIS 1 0.333 -7.557 -4.866 5 HD1 HIS 1 HD1 HIS 1 2.578 -8.126 -7.680 6 HD2 HIS 1 HD2 HIS 1 -1.323 -6.800 -7.147 7 HE1 HIS 1 HE1 HIS 1 1.487 -8.325 -9.937 8 H VAL 2 H VAL 2 1.022 -3.652 -3.655 9 HA VAL 2 HA VAL 2 1.085 -4.816 -1.104 10 HB VAL 2 HB VAL 2 3.416 -5.301 -1.518 11 HG11 VAL 2 1HG1 VAL 2 4.539 -2.678 -1.630 12 HG12 VAL 2 2HG1 VAL 2 4.700 -4.005 -2.782 13 HG13 VAL 2 3HG1 VAL 2 3.366 -2.861 -2.933 14 HG21 VAL 2 3HG2 VAL 2 3.633 -2.910 0.234 15 HG22 VAL 2 1HG2 VAL 2 2.502 -4.181 0.697 16 HG23 VAL 2 2HG2 VAL 2 4.212 -4.555 0.490 17 H PHE 3 H PHE 3 -0.016 -3.429 0.100 18 HA PHE 3 HA PHE 3 0.465 -0.551 -0.238 19 HB2 PHE 3 2HB PHE 3 -2.225 -1.925 -0.148 20 HB3 PHE 3 3HB PHE 3 -2.010 -0.191 0.065 21 HD1 PHE 3 HD1 PHE 3 -2.269 -2.895 -2.284 22 HD2 PHE 3 HD2 PHE 3 -1.050 1.156 -1.816 23 HE1 PHE 3 HE1 PHE 3 -2.352 -2.592 -4.724 24 HE2 PHE 3 HE2 PHE 3 -1.132 1.466 -4.255 25 HZ PHE 3 HZ PHE 3 -1.784 -0.408 -5.713 26 H ARG 4 H ARG 4 1.743 -1.733 1.723 27 HA ARG 4 HA ARG 4 2.066 -1.865 3.974 28 HB2 ARG 4 2HB ARG 4 0.152 0.437 3.711 29 HB3 ARG 4 3HB ARG 4 0.724 -0.083 5.290 30 HG2 ARG 4 2HG ARG 4 2.238 1.557 4.799 31 HG3 ARG 4 3HG ARG 4 3.080 0.137 4.175 32 HD2 ARG 4 2HD ARG 4 3.135 1.041 2.149 33 HD3 ARG 4 3HD ARG 4 1.375 1.142 2.133 34 HE ARG 4 HE ARG 4 1.541 3.383 2.547 35 HH11 ARG 4 1HH1 ARG 4 4.578 1.864 3.312 36 HH12 ARG 4 2HH1 ARG 4 5.407 3.360 3.589 37 HH21 ARG 4 2HH2 ARG 4 4.292 5.348 3.360 38 HH22 ARG 4 1HH2 ARG 4 2.620 5.360 2.908 39 H LEU 5 H LEU 5 0.249 -3.747 2.942 40 HA LEU 5 HA LEU 5 -1.182 -5.353 3.686 41 HB2 LEU 5 2HB LEU 5 -0.136 -4.131 6.088 42 HB3 LEU 5 3HB LEU 5 -1.791 -4.691 6.323 43 HG LEU 5 HG LEU 5 0.345 -6.486 5.209 44 HD11 LEU 5 1HD1 LEU 5 0.220 -5.398 7.850 45 HD12 LEU 5 2HD1 LEU 5 1.370 -6.550 7.172 46 HD13 LEU 5 3HD1 LEU 5 -0.127 -7.127 7.906 47 HD21 LEU 5 3HD2 LEU 5 -1.787 -7.394 4.857 48 HD22 LEU 5 1HD2 LEU 5 -2.370 -6.862 6.434 49 HD23 LEU 5 2HD2 LEU 5 -1.204 -8.181 6.325 50 H LYS 6 H LYS 6 -2.290 -2.763 5.837 51 HA LYS 6 HA LYS 6 -4.645 -2.333 4.172 52 HB2 LYS 6 2HB LYS 6 -6.231 -2.857 5.836 53 HB3 LYS 6 3HB LYS 6 -5.098 -4.202 5.847 54 HG2 LYS 6 2HG LYS 6 -4.982 -1.885 7.764 55 HG3 LYS 6 3HG LYS 6 -5.788 -3.419 8.102 56 HD2 LYS 6 2HD LYS 6 -3.451 -4.415 7.402 57 HD3 LYS 6 3HD LYS 6 -2.881 -2.808 7.857 58 HE2 LYS 6 2HE LYS 6 -3.009 -3.323 10.015 59 HE3 LYS 6 3HE LYS 6 -4.700 -3.792 9.843 60 HZ1 LYS 6 3HZ LYS 6 -2.693 -5.683 8.890 61 HZ2 LYS 6 1HZ LYS 6 -4.174 -5.970 9.655 62 HZ3 LYS 6 2HZ LYS 6 -2.831 -5.494 10.565 63 H LYS 7 H LYS 7 -2.169 -0.948 5.456 64 HA LYS 7 HA LYS 7 -1.648 1.185 6.056 65 HB2 LYS 7 2HB LYS 7 -4.559 1.902 5.762 66 HB3 LYS 7 3HB LYS 7 -3.158 2.948 5.575 67 HG2 LYS 7 2HG LYS 7 -2.637 1.150 3.653 68 HG3 LYS 7 3HG LYS 7 -4.400 1.080 3.665 69 HD2 LYS 7 2HD LYS 7 -4.299 2.858 2.306 70 HD3 LYS 7 3HD LYS 7 -3.920 3.776 3.766 71 HE2 LYS 7 2HE LYS 7 -1.646 2.430 2.454 72 HE3 LYS 7 3HE LYS 7 -2.377 3.759 1.555 73 HZ1 LYS 7 3HZ LYS 7 -1.491 3.981 4.377 74 HZ2 LYS 7 1HZ LYS 7 -1.975 5.237 3.351 75 HZ3 LYS 7 2HZ LYS 7 -0.526 4.416 3.057 76 H TRP 8 H TRP 8 -3.164 -0.899 7.865 77 HA TRP 8 HA TRP 8 -3.504 0.957 10.130 78 HB2 TRP 8 2HB TRP 8 -4.930 -1.685 9.765 79 HB3 TRP 8 3HB TRP 8 -5.195 -0.507 11.048 80 HD1 TRP 8 HD1 TRP 8 -5.226 2.048 8.972 81 HE1 TRP 8 HE1 TRP 8 -7.371 2.428 7.601 82 HE3 TRP 8 HE3 TRP 8 -7.243 -2.637 9.307 83 HZ2 TRP 8 HZ2 TRP 8 -9.621 0.938 6.771 84 HZ3 TRP 8 HZ3 TRP 8 -9.394 -3.078 8.197 85 HH2 TRP 8 HH2 TRP 8 -10.557 -1.325 6.956 86 H ILE 9 H ILE 9 -1.099 -0.461 9.188 87 HA ILE 9 HA ILE 9 -0.598 -2.103 11.585 88 HB ILE 9 HB ILE 9 1.314 -3.047 10.043 89 HG12 ILE 9 2HG1 ILE 9 0.589 -3.245 7.697 90 HG13 ILE 9 3HG1 ILE 9 -0.797 -2.215 8.039 91 HG21 ILE 9 1HG2 ILE 9 0.116 -4.891 10.335 92 HG22 ILE 9 2HG2 ILE 9 -1.262 -3.894 10.797 93 HG23 ILE 9 3HG2 ILE 9 -1.043 -4.369 9.113 94 HD11 ILE 9 3HD1 ILE 9 1.853 -1.108 8.702 95 HD12 ILE 9 1HD1 ILE 9 1.484 -1.313 6.990 96 HD13 ILE 9 2HD1 ILE 9 0.432 -0.327 8.008 97 H GLN 10 H GLN 10 -0.240 0.821 11.060 98 HA GLN 10 HA GLN 10 2.418 1.522 10.671 99 HB2 GLN 10 2HB GLN 10 0.032 2.803 11.565 100 HB3 GLN 10 3HB GLN 10 1.332 3.237 12.667 101 HG2 GLN 10 2HG GLN 10 2.690 3.874 10.659 102 HG3 GLN 10 3HG GLN 10 1.232 3.651 9.693 103 HE21 GLN 10 2HE2 GLN 10 -0.364 6.567 10.847 104 HE22 GLN 10 1HE2 GLN 10 -0.603 4.992 10.179 105 H LYS 11 H LYS 11 0.994 -0.165 13.265 106 HA LYS 11 HA LYS 11 2.837 0.578 15.314 107 HB2 LYS 11 2HB LYS 11 1.934 -1.422 16.497 108 HB3 LYS 11 3HB LYS 11 0.692 -0.305 15.948 109 HG2 LYS 11 2HG LYS 11 -0.305 -2.144 15.163 110 HG3 LYS 11 3HG LYS 11 0.847 -2.000 13.833 111 HD2 LYS 11 2HD LYS 11 1.070 -4.219 14.510 112 HD3 LYS 11 3HD LYS 11 2.411 -3.407 15.321 113 HE2 LYS 11 2HE LYS 11 -0.019 -3.367 16.907 114 HE3 LYS 11 3HE LYS 11 0.482 -5.009 16.504 115 HZ1 LYS 11 3HZ LYS 11 1.643 -3.167 18.346 116 HZ2 LYS 11 1HZ LYS 11 2.790 -3.737 17.240 117 HZ3 LYS 11 2HZ LYS 11 1.907 -4.830 18.180 118 H VAL 12 H VAL 12 2.600 -2.158 13.071 119 HA VAL 12 HA VAL 12 4.858 -3.552 14.053 120 HB VAL 12 HB VAL 12 3.510 -3.642 11.353 121 HG11 VAL 12 1HG1 VAL 12 5.673 -5.410 12.487 122 HG12 VAL 12 2HG1 VAL 12 4.721 -5.788 11.050 123 HG13 VAL 12 3HG1 VAL 12 5.781 -4.378 11.062 124 HG21 VAL 12 3HG2 VAL 12 1.953 -4.584 12.711 125 HG22 VAL 12 1HG2 VAL 12 2.975 -6.003 12.481 126 HG23 VAL 12 2HG2 VAL 12 3.135 -5.029 13.942 127 H ILE 13 H ILE 13 4.448 -1.384 11.259 128 HA ILE 13 HA ILE 13 7.156 -1.459 10.453 129 HB ILE 13 HB ILE 13 5.286 -0.715 8.992 130 HG12 ILE 13 2HG1 ILE 13 6.972 1.664 8.881 131 HG13 ILE 13 3HG1 ILE 13 7.908 0.187 9.083 132 HG21 ILE 13 1HG2 ILE 13 5.429 1.968 10.304 133 HG22 ILE 13 2HG2 ILE 13 4.182 1.303 9.251 134 HG23 ILE 13 3HG2 ILE 13 4.327 0.734 10.914 135 HD11 ILE 13 3HD1 ILE 13 6.235 1.081 6.807 136 HD12 ILE 13 1HD1 ILE 13 7.811 0.289 6.817 137 HD13 ILE 13 2HD1 ILE 13 6.350 -0.648 7.130 138 H ASP 14 H ASP 14 5.399 0.504 12.754 139 HA ASP 14 HA ASP 14 7.093 2.653 13.095 140 HB2 ASP 14 2HB ASP 14 5.082 1.276 14.722 141 HB3 ASP 14 3HB ASP 14 6.316 2.093 15.677 142 H GLN 15 H GLN 15 7.561 -0.661 14.012 143 HA GLN 15 HA GLN 15 10.040 0.069 15.421 144 HB2 GLN 15 2HB GLN 15 8.089 -2.155 15.751 145 HB3 GLN 15 3HB GLN 15 9.781 -2.497 16.088 146 HG2 GLN 15 2HG GLN 15 9.861 -0.823 17.780 147 HG3 GLN 15 3HG GLN 15 8.261 -0.227 17.341 148 HE21 GLN 15 2HE2 GLN 15 8.634 -3.047 20.096 149 HE22 GLN 15 1HE2 GLN 15 9.925 -2.070 19.493 150 H PHE 16 H PHE 16 8.771 -1.372 12.612 151 HA PHE 16 HA PHE 16 9.680 -2.536 10.877 152 HB2 PHE 16 2HB PHE 16 10.968 -0.541 10.554 153 HB3 PHE 16 3HB PHE 16 12.082 -0.982 11.845 154 HD1 PHE 16 HD1 PHE 16 10.764 -2.580 8.736 155 HD2 PHE 16 HD2 PHE 16 14.152 -1.629 11.129 156 HE1 PHE 16 HE1 PHE 16 12.230 -3.674 7.089 157 HE2 PHE 16 HE2 PHE 16 15.623 -2.719 9.486 158 HZ PHE 16 HZ PHE 16 14.663 -3.743 7.463 159 H GLY 17 H GLY 17 9.365 -4.607 11.801 160 HA2 GLY 17 2HA GLY 17 11.571 -5.796 13.288 161 HA3 GLY 17 3HA GLY 17 10.014 -6.541 12.959 162 H GLU 18 H GLU 18 9.750 -7.801 11.159 163 HA GLU 18 HA GLU 18 11.946 -7.963 9.236 164 HB2 GLU 18 2HB GLU 18 11.883 -10.474 9.404 165 HB3 GLU 18 3HB GLU 18 12.586 -9.652 10.789 166 HG2 GLU 18 2HG GLU 18 10.529 -9.938 12.038 167 HG3 GLU 18 3HG GLU 18 9.768 -10.699 10.642 Start of MODEL 10 1 H1 HIS 1 H HIS 1 -11.197 -5.051 -1.320 2 HA HIS 1 HA HIS 1 -9.715 -3.700 -2.440 3 HB2 HIS 1 2HB HIS 1 -12.072 -2.110 -2.414 4 HB3 HIS 1 3HB HIS 1 -10.725 -1.069 -1.962 5 HD1 HIS 1 HD1 HIS 1 -8.568 -1.379 -3.720 6 HD2 HIS 1 HD2 HIS 1 -12.385 -2.285 -5.087 7 HE1 HIS 1 HE1 HIS 1 -8.419 -1.303 -6.229 8 H VAL 2 H VAL 2 -7.807 -2.996 -1.679 9 HA VAL 2 HA VAL 2 -7.436 -1.170 0.417 10 HB VAL 2 HB VAL 2 -8.285 -2.882 1.895 11 HG11 VAL 2 1HG1 VAL 2 -6.220 -4.861 1.670 12 HG12 VAL 2 2HG1 VAL 2 -7.970 -5.054 1.550 13 HG13 VAL 2 3HG1 VAL 2 -7.026 -4.650 0.116 14 HG21 VAL 2 3HG2 VAL 2 -6.396 -3.101 3.416 15 HG22 VAL 2 1HG2 VAL 2 -5.281 -2.701 2.109 16 HG23 VAL 2 2HG2 VAL 2 -6.426 -1.493 2.692 17 H PHE 3 H PHE 3 -5.523 -0.308 -0.013 18 HA PHE 3 HA PHE 3 -3.140 -1.802 -0.286 19 HB2 PHE 3 2HB PHE 3 -4.463 -2.001 -2.579 20 HB3 PHE 3 3HB PHE 3 -3.749 -0.416 -2.857 21 HD1 PHE 3 HD1 PHE 3 -1.471 -0.181 -3.418 22 HD2 PHE 3 HD2 PHE 3 -2.982 -3.960 -2.170 23 HE1 PHE 3 HE1 PHE 3 0.628 -1.250 -4.127 24 HE2 PHE 3 HE2 PHE 3 -0.885 -5.035 -2.877 25 HZ PHE 3 HZ PHE 3 0.924 -3.680 -3.856 26 H ARG 4 H ARG 4 -4.190 0.478 1.147 27 HA ARG 4 HA ARG 4 -2.484 2.648 0.132 28 HB2 ARG 4 2HB ARG 4 -3.810 4.166 1.468 29 HB3 ARG 4 3HB ARG 4 -4.879 3.188 0.471 30 HG2 ARG 4 2HG ARG 4 -5.990 2.537 2.267 31 HG3 ARG 4 3HG ARG 4 -4.513 1.867 2.963 32 HD2 ARG 4 2HD ARG 4 -4.173 3.658 4.301 33 HD3 ARG 4 3HD ARG 4 -4.797 4.798 3.110 34 HE ARG 4 HE ARG 4 -6.263 3.531 5.224 35 HH11 ARG 4 1HH1 ARG 4 -6.497 4.971 2.063 36 HH12 ARG 4 2HH1 ARG 4 -8.168 5.395 2.236 37 HH21 ARG 4 2HH2 ARG 4 -9.285 4.890 4.171 38 HH22 ARG 4 1HH2 ARG 4 -8.464 4.083 5.464 39 H LEU 5 H LEU 5 -1.437 0.351 1.532 40 HA LEU 5 HA LEU 5 -0.323 1.725 3.883 41 HB2 LEU 5 2HB LEU 5 -0.081 -0.752 4.735 42 HB3 LEU 5 3HB LEU 5 -1.556 0.176 5.003 43 HG LEU 5 HG LEU 5 -1.446 -1.494 2.557 44 HD11 LEU 5 1HD1 LEU 5 -1.402 -2.585 5.339 45 HD12 LEU 5 2HD1 LEU 5 -0.577 -3.166 3.893 46 HD13 LEU 5 3HD1 LEU 5 -2.314 -3.408 4.074 47 HD21 LEU 5 3HD2 LEU 5 -3.356 -0.009 3.815 48 HD22 LEU 5 1HD2 LEU 5 -3.716 -1.633 4.400 49 HD23 LEU 5 2HD2 LEU 5 -3.676 -1.310 2.667 50 H LYS 6 H LYS 6 1.824 1.854 3.890 51 HA LYS 6 HA LYS 6 3.420 1.067 1.760 52 HB2 LYS 6 2HB LYS 6 5.322 1.350 3.518 53 HB3 LYS 6 3HB LYS 6 4.354 2.745 3.058 54 HG2 LYS 6 2HG LYS 6 3.432 2.946 5.099 55 HG3 LYS 6 3HG LYS 6 3.345 1.201 5.351 56 HD2 LYS 6 2HD LYS 6 5.874 2.840 5.507 57 HD3 LYS 6 3HD LYS 6 4.912 2.340 6.900 58 HE2 LYS 6 2HE LYS 6 5.780 0.283 6.879 59 HE3 LYS 6 3HE LYS 6 5.551 0.120 5.139 60 HZ1 LYS 6 3HZ LYS 6 7.652 0.749 4.716 61 HZ2 LYS 6 1HZ LYS 6 7.936 0.252 6.308 62 HZ3 LYS 6 2HZ LYS 6 7.696 1.890 5.964 63 H LYS 7 H LYS 7 2.389 -0.718 4.540 64 HA LYS 7 HA LYS 7 3.621 -3.116 3.466 65 HB2 LYS 7 2HB LYS 7 5.074 -1.810 5.321 66 HB3 LYS 7 3HB LYS 7 4.050 -2.771 6.379 67 HG2 LYS 7 2HG LYS 7 4.822 -4.806 5.395 68 HG3 LYS 7 3HG LYS 7 5.695 -3.924 4.140 69 HD2 LYS 7 2HD LYS 7 6.294 -3.585 7.068 70 HD3 LYS 7 3HD LYS 7 7.073 -4.821 6.079 71 HE2 LYS 7 2HE LYS 7 7.099 -1.873 5.449 72 HE3 LYS 7 3HE LYS 7 8.386 -2.713 6.313 73 HZ1 LYS 7 3HZ LYS 7 8.727 -4.116 4.382 74 HZ2 LYS 7 1HZ LYS 7 8.885 -2.486 3.957 75 HZ3 LYS 7 2HZ LYS 7 7.477 -3.333 3.554 76 H TRP 8 H TRP 8 2.723 -5.064 4.321 77 HA TRP 8 HA TRP 8 -0.045 -4.867 4.904 78 HB2 TRP 8 2HB TRP 8 1.721 -6.878 4.051 79 HB3 TRP 8 3HB TRP 8 1.047 -7.458 5.572 80 HD1 TRP 8 HD1 TRP 8 -1.885 -6.838 5.521 81 HE1 TRP 8 HE1 TRP 8 -3.482 -7.696 3.694 82 HE3 TRP 8 HE3 TRP 8 1.528 -7.764 1.828 83 HZ2 TRP 8 HZ2 TRP 8 -3.317 -8.641 1.040 84 HZ3 TRP 8 HZ3 TRP 8 0.726 -8.645 -0.325 85 HH2 TRP 8 HH2 TRP 8 -1.647 -9.074 -0.709 86 H ILE 9 H ILE 9 2.586 -4.424 6.869 87 HA ILE 9 HA ILE 9 0.953 -4.570 9.248 88 HB ILE 9 HB ILE 9 2.891 -5.864 10.420 89 HG12 ILE 9 2HG1 ILE 9 3.851 -7.621 8.925 90 HG13 ILE 9 3HG1 ILE 9 3.164 -6.770 7.546 91 HG21 ILE 9 1HG2 ILE 9 0.386 -6.540 9.531 92 HG22 ILE 9 2HG2 ILE 9 1.395 -7.820 8.860 93 HG23 ILE 9 3HG2 ILE 9 1.396 -7.516 10.597 94 HD11 ILE 9 3HD1 ILE 9 4.593 -4.924 7.854 95 HD12 ILE 9 1HD1 ILE 9 5.093 -5.482 9.450 96 HD13 ILE 9 2HD1 ILE 9 5.601 -6.362 8.008 97 H GLN 10 H GLN 10 2.239 -2.468 7.789 98 HA GLN 10 HA GLN 10 4.680 -1.607 8.719 99 HB2 GLN 10 2HB GLN 10 4.115 0.519 7.954 100 HB3 GLN 10 3HB GLN 10 3.071 -0.530 7.005 101 HG2 GLN 10 2HG GLN 10 1.226 -0.068 8.560 102 HG3 GLN 10 3HG GLN 10 2.278 1.028 9.455 103 HE21 GLN 10 2HE2 GLN 10 0.700 2.119 5.857 104 HE22 GLN 10 1HE2 GLN 10 0.724 0.465 6.357 105 H LYS 11 H LYS 11 1.664 -1.776 10.409 106 HA LYS 11 HA LYS 11 2.248 0.065 12.483 107 HB2 LYS 11 2HB LYS 11 0.434 -1.134 13.716 108 HB3 LYS 11 3HB LYS 11 -0.031 -0.586 12.111 109 HG2 LYS 11 2HG LYS 11 -0.831 -2.658 11.872 110 HG3 LYS 11 3HG LYS 11 0.853 -3.098 11.577 111 HD2 LYS 11 2HD LYS 11 0.201 -4.623 13.201 112 HD3 LYS 11 3HD LYS 11 0.984 -3.357 14.150 113 HE2 LYS 11 2HE LYS 11 -0.945 -2.725 15.138 114 HE3 LYS 11 3HE LYS 11 -1.901 -2.995 13.681 115 HZ1 LYS 11 3HZ LYS 11 -0.830 -5.302 15.155 116 HZ2 LYS 11 1HZ LYS 11 -2.211 -5.198 14.183 117 HZ3 LYS 11 2HZ LYS 11 -2.214 -4.521 15.733 118 H VAL 12 H VAL 12 2.640 -3.449 12.199 119 HA VAL 12 HA VAL 12 3.623 -3.875 14.809 120 HB VAL 12 HB VAL 12 4.017 -5.475 12.280 121 HG11 VAL 12 1HG1 VAL 12 4.737 -6.161 15.126 122 HG12 VAL 12 2HG1 VAL 12 4.686 -7.323 13.799 123 HG13 VAL 12 3HG1 VAL 12 5.840 -5.990 13.761 124 HG21 VAL 12 3HG2 VAL 12 2.446 -6.974 13.864 125 HG22 VAL 12 1HG2 VAL 12 1.962 -5.363 14.395 126 HG23 VAL 12 2HG2 VAL 12 1.819 -5.811 12.695 127 H ILE 13 H ILE 13 5.324 -3.502 11.703 128 HA ILE 13 HA ILE 13 7.925 -3.640 12.814 129 HB ILE 13 HB ILE 13 7.415 -4.023 10.410 130 HG12 ILE 13 2HG1 ILE 13 9.353 -1.840 10.198 131 HG13 ILE 13 3HG1 ILE 13 9.662 -2.908 11.563 132 HG21 ILE 13 1HG2 ILE 13 7.327 -1.037 10.111 133 HG22 ILE 13 2HG2 ILE 13 6.931 -2.274 8.920 134 HG23 ILE 13 3HG2 ILE 13 5.865 -2.005 10.298 135 HD11 ILE 13 3HD1 ILE 13 10.810 -4.084 10.044 136 HD12 ILE 13 1HD1 ILE 13 9.221 -4.716 9.613 137 HD13 ILE 13 2HD1 ILE 13 9.926 -3.393 8.684 138 H ASP 14 H ASP 14 5.663 -1.023 12.308 139 HA ASP 14 HA ASP 14 7.292 1.195 12.460 140 HB2 ASP 14 2HB ASP 14 5.005 1.581 12.038 141 HB3 ASP 14 3HB ASP 14 4.502 0.695 13.475 142 H GLN 15 H GLN 15 6.440 -1.059 14.959 143 HA GLN 15 HA GLN 15 7.757 0.634 16.969 144 HB2 GLN 15 2HB GLN 15 5.602 -1.404 17.092 145 HB3 GLN 15 3HB GLN 15 6.710 -1.337 18.456 146 HG2 GLN 15 2HG GLN 15 5.967 0.690 19.147 147 HG3 GLN 15 3HG GLN 15 5.561 1.222 17.516 148 HE21 GLN 15 2HE2 GLN 15 2.211 0.553 17.910 149 HE22 GLN 15 1HE2 GLN 15 3.485 1.424 17.134 150 H PHE 16 H PHE 16 8.159 -2.135 15.052 151 HA PHE 16 HA PHE 16 10.501 -2.919 16.654 152 HB2 PHE 16 2HB PHE 16 8.400 -4.660 15.398 153 HB3 PHE 16 3HB PHE 16 10.029 -5.274 15.660 154 HD1 PHE 16 HD1 PHE 16 10.726 -5.999 17.779 155 HD2 PHE 16 HD2 PHE 16 7.071 -3.858 17.367 156 HE1 PHE 16 HE1 PHE 16 10.147 -6.546 20.107 157 HE2 PHE 16 HE2 PHE 16 6.486 -4.401 19.694 158 HZ PHE 16 HZ PHE 16 8.025 -5.746 21.068 159 H GLY 17 H GLY 17 11.577 -1.401 15.172 160 HA2 GLY 17 2HA GLY 17 12.359 -2.800 12.705 161 HA3 GLY 17 3HA GLY 17 11.880 -1.111 12.622 162 H GLU 18 H GLU 18 13.099 0.304 14.298 163 HA GLU 18 HA GLU 18 15.951 -0.387 14.077 164 HB2 GLU 18 2HB GLU 18 15.315 1.624 12.842 165 HB3 GLU 18 3HB GLU 18 14.627 2.322 14.301 166 HG2 GLU 18 2HG GLU 18 16.789 2.472 15.322 167 HG3 GLU 18 3HG GLU 18 17.529 1.597 13.982
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