NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
3173 | 1d9j | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H LYS 1 1H LYS 1 -14.694 -3.445 -0.830 2 2H LYS 1 2H LYS 1 -15.926 -3.900 -1.908 3 3H LYS 1 3H LYS 1 -16.294 -2.963 -0.540 4 HA LYS 1 HA LYS 1 -14.509 -2.027 -2.727 5 1HB LYS 1 2HB LYS 1 -17.480 -2.039 -2.304 6 2HB LYS 1 1HB LYS 1 -16.747 -0.660 -3.125 7 1HG LYS 1 2HG LYS 1 -15.689 -2.191 -4.751 8 2HG LYS 1 1HG LYS 1 -16.431 -3.567 -3.935 9 1HD LYS 1 2HD LYS 1 -18.477 -3.165 -4.845 10 2HD LYS 1 1HD LYS 1 -18.314 -1.417 -4.676 11 1HE LYS 1 2HE LYS 1 -18.365 -2.232 -7.083 12 2HE LYS 1 1HE LYS 1 -16.909 -1.304 -6.669 13 1HZ LYS 1 1HZ LYS 1 -15.641 -3.209 -6.465 14 2HZ LYS 1 2HZ LYS 1 -16.631 -3.596 -7.789 15 3HZ LYS 1 3HZ LYS 1 -16.985 -4.221 -6.249 16 H TRP 2 H TRP 2 -13.213 -1.190 -0.869 17 HA TRP 2 HA TRP 2 -14.416 1.318 0.229 18 1HB TRP 2 2HB TRP 2 -14.404 -0.815 1.749 19 2HB TRP 2 1HB TRP 2 -12.675 -0.493 1.890 20 HD1 TRP 2 HD1 TRP 2 -12.147 0.883 3.946 21 HE1 TRP 2 HE1 TRP 2 -13.298 2.790 5.246 22 HE3 TRP 2 HE3 TRP 2 -16.409 1.381 1.181 23 HZ2 TRP 2 HZ2 TRP 2 -15.716 4.326 5.124 24 HZ3 TRP 2 HZ3 TRP 2 -18.116 3.068 1.790 25 HH2 TRP 2 HH2 TRP 2 -17.776 4.541 3.755 26 H LYS 3 H LYS 3 -12.412 2.431 1.534 27 HA LYS 3 HA LYS 3 -10.409 3.024 -0.497 28 1HB LYS 3 2HB LYS 3 -10.936 3.831 2.369 29 2HB LYS 3 1HB LYS 3 -9.541 4.440 1.476 30 1HG LYS 3 2HG LYS 3 -11.808 4.703 -0.224 31 2HG LYS 3 1HG LYS 3 -12.260 5.345 1.357 32 1HD LYS 3 2HD LYS 3 -9.586 6.195 0.731 33 2HD LYS 3 1HD LYS 3 -10.651 6.595 -0.618 34 1HE LYS 3 2HE LYS 3 -12.143 7.833 0.814 35 2HE LYS 3 1HE LYS 3 -11.319 7.245 2.271 36 1HZ LYS 3 1HZ LYS 3 -9.744 8.781 2.047 37 2HZ LYS 3 2HZ LYS 3 -10.672 9.498 0.818 38 3HZ LYS 3 3HZ LYS 3 -9.467 8.367 0.426 39 H LEU 4 H LEU 4 -10.709 0.507 1.669 40 HA LEU 4 HA LEU 4 -7.993 0.271 2.638 41 1HB LEU 4 2HB LEU 4 -9.563 -0.894 3.901 42 2HB LEU 4 1HB LEU 4 -10.490 -1.371 2.480 43 HG LEU 4 HG LEU 4 -8.733 -2.975 1.855 44 1HD1 LEU 4 1HD1 LEU 4 -6.765 -3.293 3.134 45 2HD1 LEU 4 2HD1 LEU 4 -7.397 -2.365 4.494 46 3HD1 LEU 4 3HD1 LEU 4 -6.922 -1.541 3.008 47 1HD2 LEU 4 1HD2 LEU 4 -10.605 -3.361 3.713 48 2HD2 LEU 4 2HD2 LEU 4 -9.196 -3.535 4.761 49 3HD2 LEU 4 3HD2 LEU 4 -9.397 -4.601 3.370 50 H PHE 5 H PHE 5 -9.648 -0.586 -0.272 51 HA PHE 5 HA PHE 5 -7.947 -2.620 -1.280 52 1HB PHE 5 2HB PHE 5 -9.924 -0.647 -2.264 53 2HB PHE 5 1HB PHE 5 -8.854 -1.341 -3.476 54 HD1 PHE 5 HD1 PHE 5 -8.811 -3.793 -3.872 55 HD2 PHE 5 HD2 PHE 5 -11.560 -1.989 -1.112 56 HE1 PHE 5 HE1 PHE 5 -10.155 -5.878 -3.847 57 HE2 PHE 5 HE2 PHE 5 -12.906 -4.071 -1.087 58 HZ PHE 5 HZ PHE 5 -12.203 -6.016 -2.455 59 H LYS 6 H LYS 6 -7.672 0.845 -1.216 60 HA LYS 6 HA LYS 6 -5.419 1.007 -3.065 61 1HB LYS 6 2HB LYS 6 -7.215 2.732 -1.589 62 2HB LYS 6 1HB LYS 6 -5.552 3.284 -1.390 63 1HG LYS 6 2HG LYS 6 -5.263 3.681 -3.664 64 2HG LYS 6 1HG LYS 6 -6.511 2.523 -4.128 65 1HD LYS 6 2HD LYS 6 -7.842 4.443 -2.566 66 2HD LYS 6 1HD LYS 6 -6.762 5.368 -3.610 67 1HE LYS 6 2HE LYS 6 -7.827 3.421 -5.313 68 2HE LYS 6 1HE LYS 6 -9.202 3.934 -4.315 69 1HZ LYS 6 1HZ LYS 6 -7.304 5.750 -5.707 70 2HZ LYS 6 2HZ LYS 6 -8.608 6.239 -4.734 71 3HZ LYS 6 3HZ LYS 6 -8.894 5.430 -6.200 72 H LYS 7 H LYS 7 -5.661 -0.238 0.003 73 HA LYS 7 HA LYS 7 -2.788 0.381 0.589 74 1HB LYS 7 2HB LYS 7 -4.440 1.659 1.992 75 2HB LYS 7 1HB LYS 7 -5.069 0.119 2.577 76 1HG LYS 7 2HG LYS 7 -2.343 -0.154 2.956 77 2HG LYS 7 1HG LYS 7 -2.622 1.545 3.339 78 1HD LYS 7 2HD LYS 7 -4.703 -0.141 4.470 79 2HD LYS 7 1HD LYS 7 -3.106 -0.639 5.026 80 1HE LYS 7 2HE LYS 7 -2.660 1.443 6.025 81 2HE LYS 7 1HE LYS 7 -3.863 2.283 5.027 82 1HZ LYS 7 1HZ LYS 7 -4.959 0.099 6.545 83 2HZ LYS 7 2HZ LYS 7 -5.516 1.696 6.392 84 3HZ LYS 7 3HZ LYS 7 -4.310 1.319 7.527 85 H ILE 8 H ILE 8 -4.836 -1.975 -0.338 86 HA ILE 8 HA ILE 8 -4.598 -4.159 1.417 87 HB ILE 8 HB ILE 8 -4.569 -3.907 -1.603 88 1HG1 ILE 8 2HG1 ILE 8 -6.568 -3.168 -0.183 89 2HG1 ILE 8 1HG1 ILE 8 -6.909 -4.351 -1.446 90 1HG2 ILE 8 1HG2 ILE 8 -5.314 -6.354 -1.506 91 2HG2 ILE 8 2HG2 ILE 8 -4.704 -6.369 0.149 92 3HG2 ILE 8 3HG2 ILE 8 -3.605 -6.050 -1.193 93 1HD1 ILE 8 1HD1 ILE 8 -6.268 -5.174 1.391 94 2HD1 ILE 8 2HD1 ILE 8 -7.009 -6.144 0.117 95 3HD1 ILE 8 3HD1 ILE 8 -7.916 -4.829 0.864 96 H GLY 9 H GLY 9 -2.214 -2.696 -0.696 97 1HA GLY 9 2HA GLY 9 -0.048 -4.109 0.636 98 2HA GLY 9 1HA GLY 9 -0.293 -4.664 -1.021 99 H ILE 10 H ILE 10 -0.492 -1.420 0.464 100 HA ILE 10 HA ILE 10 1.546 -0.511 -1.524 101 HB ILE 10 HB ILE 10 -1.058 0.024 -1.626 102 1HG1 ILE 10 2HG1 ILE 10 0.258 2.479 -2.303 103 2HG1 ILE 10 1HG1 ILE 10 1.324 1.129 -2.692 104 1HG2 ILE 10 1HG2 ILE 10 -1.066 1.088 0.628 105 2HG2 ILE 10 2HG2 ILE 10 -1.572 2.197 -0.645 106 3HG2 ILE 10 3HG2 ILE 10 0.056 2.306 0.024 107 1HD1 ILE 10 1HD1 ILE 10 -0.504 0.042 -3.945 108 2HD1 ILE 10 2HD1 ILE 10 -0.163 1.647 -4.592 109 3HD1 ILE 10 3HD1 ILE 10 -1.570 1.394 -3.558 110 H GLY 11 H GLY 11 0.079 0.005 1.606 111 1HA GLY 11 2HA GLY 11 1.742 2.051 2.614 112 2HA GLY 11 1HA GLY 11 0.994 0.824 3.622 113 H LYS 12 H LYS 12 2.101 -1.375 3.370 114 HA LYS 12 HA LYS 12 4.874 -1.119 4.168 115 1HB LYS 12 2HB LYS 12 3.331 -3.594 3.327 116 2HB LYS 12 1HB LYS 12 4.702 -3.521 4.435 117 1HG LYS 12 2HG LYS 12 3.279 -2.016 5.913 118 2HG LYS 12 1HG LYS 12 1.912 -2.434 4.882 119 1HD LYS 12 2HD LYS 12 1.894 -4.657 5.569 120 2HD LYS 12 1HD LYS 12 3.599 -4.636 6.023 121 1HE LYS 12 2HE LYS 12 3.020 -3.090 7.922 122 2HE LYS 12 1HE LYS 12 1.307 -3.317 7.517 123 1HZ LYS 12 1HZ LYS 12 2.643 -4.948 9.148 124 2HZ LYS 12 2HZ LYS 12 2.912 -5.734 7.666 125 3HZ LYS 12 3HZ LYS 12 1.326 -5.450 8.206 126 H PHE 13 H PHE 13 3.365 -1.077 1.180 127 HA PHE 13 HA PHE 13 5.212 -2.564 -0.464 128 1HB PHE 13 2HB PHE 13 2.768 -1.687 -0.787 129 2HB PHE 13 1HB PHE 13 3.555 -0.201 -1.300 130 HD1 PHE 13 HD1 PHE 13 3.046 -0.153 -3.607 131 HD2 PHE 13 HD2 PHE 13 4.752 -3.685 -1.857 132 HE1 PHE 13 HE1 PHE 13 3.393 -1.109 -5.871 133 HE2 PHE 13 HE2 PHE 13 5.104 -4.640 -4.120 134 HZ PHE 13 HZ PHE 13 4.421 -3.351 -6.128 135 H LEU 14 H LEU 14 4.732 0.851 0.202 136 HA LEU 14 HA LEU 14 6.919 1.872 -1.315 137 1HB LEU 14 2HB LEU 14 4.822 2.846 0.147 138 2HB LEU 14 1HB LEU 14 6.181 3.254 1.192 139 HG LEU 14 HG LEU 14 7.252 4.515 -0.549 140 1HD1 LEU 14 1HD1 LEU 14 7.007 3.453 -2.578 141 2HD1 LEU 14 2HD1 LEU 14 5.750 4.676 -2.768 142 3HD1 LEU 14 3HD1 LEU 14 5.320 3.037 -2.276 143 1HD2 LEU 14 1HD2 LEU 14 5.649 5.899 0.470 144 2HD2 LEU 14 2HD2 LEU 14 4.298 4.991 -0.210 145 3HD2 LEU 14 3HD2 LEU 14 5.254 6.054 -1.243 146 H HIS 15 H HIS 15 6.898 0.081 1.586 147 HA HIS 15 HA HIS 15 9.165 1.123 2.953 148 1HB HIS 15 2HB HIS 15 7.398 -1.100 3.060 149 2HB HIS 15 1HB HIS 15 9.038 -1.745 3.107 150 HD1 HIS 15 HD1 HIS 15 10.219 0.856 4.576 151 HD2 HIS 15 HD2 HIS 15 6.981 -1.437 5.856 152 HE1 HIS 15 HE1 HIS 15 10.007 1.248 7.068 153 H SER 16 H SER 16 8.854 -0.918 0.161 154 HA SER 16 HA SER 16 11.659 -1.710 0.035 155 1HB SER 16 2HB SER 16 9.601 -2.920 -0.883 156 2HB SER 16 1HB SER 16 9.569 -1.693 -2.147 157 HG SER 16 HG SER 16 11.692 -3.482 -1.529 158 H ALA 17 H ALA 17 9.692 0.894 -1.107 159 HA ALA 17 HA ALA 17 11.201 1.906 -3.262 160 1HB ALA 17 1HB ALA 17 9.001 2.624 -1.733 161 2HB ALA 17 2HB ALA 17 9.654 3.563 -3.074 162 3HB ALA 17 3HB ALA 17 10.145 3.928 -1.420 163 H LYS 18 H LYS 18 12.042 1.698 0.059 164 HA LYS 18 HA LYS 18 13.899 3.932 0.134 165 1HB LYS 18 2HB LYS 18 12.651 2.592 2.011 166 2HB LYS 18 1HB LYS 18 14.047 1.517 1.905 167 1HG LYS 18 2HG LYS 18 15.487 3.631 2.111 168 2HG LYS 18 1HG LYS 18 14.008 4.457 2.599 169 1HD LYS 18 2HD LYS 18 13.785 2.434 4.275 170 2HD LYS 18 1HD LYS 18 15.526 2.296 4.021 171 1HE LYS 18 2HE LYS 18 15.849 4.632 4.704 172 2HE LYS 18 1HE LYS 18 14.095 4.833 4.895 173 1HZ LYS 18 1HZ LYS 18 15.578 2.665 6.256 174 2HZ LYS 18 2HZ LYS 18 14.027 3.263 6.607 175 3HZ LYS 18 3HZ LYS 18 15.401 4.195 6.964 176 H LYS 19 H LYS 19 14.137 0.538 -0.669 177 HA LYS 19 HA LYS 19 17.039 0.420 -0.682 178 1HB LYS 19 2HB LYS 19 15.723 -1.587 -0.403 179 2HB LYS 19 1HB LYS 19 14.818 -1.261 -1.881 180 1HG LYS 19 2HG LYS 19 16.348 -2.392 -3.078 181 2HG LYS 19 1HG LYS 19 17.605 -1.284 -2.531 182 1HD LYS 19 2HD LYS 19 18.500 -3.065 -1.470 183 2HD LYS 19 1HD LYS 19 17.184 -2.878 -0.310 184 1HE LYS 19 2HE LYS 19 15.978 -4.651 -1.186 185 2HE LYS 19 1HE LYS 19 16.619 -4.410 -2.824 186 1HZ LYS 19 1HZ LYS 19 17.921 -6.146 -2.212 187 2HZ LYS 19 2HZ LYS 19 17.809 -5.805 -0.551 188 3HZ LYS 19 3HZ LYS 19 18.864 -4.908 -1.538 189 H PHE 20 H PHE 20 14.719 1.787 -2.743 190 HA PHE 20 HA PHE 20 16.614 1.804 -5.063 191 1HB PHE 20 2HB PHE 20 13.641 2.388 -5.042 192 2HB PHE 20 1HB PHE 20 14.646 1.962 -6.427 193 HD1 PHE 20 HD1 PHE 20 16.215 -0.292 -5.539 194 HD2 PHE 20 HD2 PHE 20 12.113 0.643 -4.673 195 HE1 PHE 20 HE1 PHE 20 15.751 -2.695 -5.144 196 HE2 PHE 20 HE2 PHE 20 11.649 -1.762 -4.278 197 HZ PHE 20 HZ PHE 20 13.468 -3.431 -4.514 198 1HN NH2 21 1HN NH2 21 17.741 3.716 -3.958 199 2HN NH2 21 2HN NH2 21 17.031 5.254 -4.063 Start of MODEL 2 1 1H LYS 1 1H LYS 1 -16.139 1.561 3.703 2 2H LYS 1 2H LYS 1 -17.201 1.884 4.990 3 3H LYS 1 3H LYS 1 -16.075 0.616 5.110 4 HA LYS 1 HA LYS 1 -15.451 3.525 5.017 5 1HB LYS 1 2HB LYS 1 -16.349 1.879 7.049 6 2HB LYS 1 1HB LYS 1 -14.598 1.809 7.246 7 1HG LYS 1 2HG LYS 1 -14.807 3.773 8.351 8 2HG LYS 1 1HG LYS 1 -15.055 4.496 6.761 9 1HD LYS 1 2HD LYS 1 -17.312 3.319 8.397 10 2HD LYS 1 1HD LYS 1 -16.855 5.020 8.481 11 1HE LYS 1 2HE LYS 1 -17.065 4.921 5.854 12 2HE LYS 1 1HE LYS 1 -18.085 3.509 6.192 13 1HZ LYS 1 1HZ LYS 1 -18.403 6.267 7.238 14 2HZ LYS 1 2HZ LYS 1 -19.210 4.931 7.909 15 3HZ LYS 1 3HZ LYS 1 -19.504 5.383 6.297 16 H TRP 2 H TRP 2 -14.120 0.241 5.523 17 HA TRP 2 HA TRP 2 -11.859 -0.486 5.350 18 1HB TRP 2 2HB TRP 2 -11.205 -0.263 2.922 19 2HB TRP 2 1HB TRP 2 -12.835 -0.888 3.180 20 HD1 TRP 2 HD1 TRP 2 -14.874 0.692 2.619 21 HE1 TRP 2 HE1 TRP 2 -15.075 2.818 1.176 22 HE3 TRP 2 HE3 TRP 2 -9.934 1.907 2.142 23 HZ2 TRP 2 HZ2 TRP 2 -13.372 4.773 -0.020 24 HZ3 TRP 2 HZ3 TRP 2 -9.255 3.909 0.844 25 HH2 TRP 2 HH2 TRP 2 -10.965 5.340 -0.236 26 H LYS 3 H LYS 3 -12.033 2.108 6.535 27 HA LYS 3 HA LYS 3 -10.101 3.913 5.358 28 1HB LYS 3 2HB LYS 3 -11.767 3.642 7.768 29 2HB LYS 3 1HB LYS 3 -10.261 4.519 8.038 30 1HG LYS 3 2HG LYS 3 -11.269 5.468 5.580 31 2HG LYS 3 1HG LYS 3 -12.650 5.407 6.676 32 1HD LYS 3 2HD LYS 3 -9.993 6.738 7.280 33 2HD LYS 3 1HD LYS 3 -11.477 7.579 6.830 34 1HE LYS 3 2HE LYS 3 -12.546 6.341 8.856 35 2HE LYS 3 1HE LYS 3 -10.870 6.076 9.377 36 1HZ LYS 3 1HZ LYS 3 -10.545 8.254 9.756 37 2HZ LYS 3 2HZ LYS 3 -12.239 8.336 9.847 38 3HZ LYS 3 3HZ LYS 3 -11.445 8.741 8.402 39 H LEU 4 H LEU 4 -9.936 1.179 7.465 40 HA LEU 4 HA LEU 4 -7.260 1.688 8.498 41 1HB LEU 4 2HB LEU 4 -7.542 -0.619 9.356 42 2HB LEU 4 1HB LEU 4 -8.983 0.352 9.662 43 HG LEU 4 HG LEU 4 -9.666 -0.628 7.258 44 1HD1 LEU 4 1HD1 LEU 4 -8.721 -3.200 8.023 45 2HD1 LEU 4 2HD1 LEU 4 -7.329 -2.117 8.002 46 3HD1 LEU 4 3HD1 LEU 4 -8.328 -2.295 6.560 47 1HD2 LEU 4 1HD2 LEU 4 -11.288 -1.356 8.645 48 2HD2 LEU 4 2HD2 LEU 4 -10.190 -1.275 10.022 49 3HD2 LEU 4 3HD2 LEU 4 -10.269 -2.741 9.043 50 H PHE 5 H PHE 5 -8.493 0.565 5.546 51 HA PHE 5 HA PHE 5 -6.271 -1.231 4.875 52 1HB PHE 5 2HB PHE 5 -8.893 -0.445 3.920 53 2HB PHE 5 1HB PHE 5 -7.726 -0.504 2.598 54 HD1 PHE 5 HD1 PHE 5 -6.209 -2.606 2.463 55 HD2 PHE 5 HD2 PHE 5 -9.838 -2.428 4.754 56 HE1 PHE 5 HE1 PHE 5 -6.314 -5.084 2.482 57 HE2 PHE 5 HE2 PHE 5 -9.946 -4.907 4.773 58 HZ PHE 5 HZ PHE 5 -8.185 -6.235 3.637 59 H LYS 6 H LYS 6 -6.929 2.110 4.694 60 HA LYS 6 HA LYS 6 -5.517 2.930 2.385 61 1HB LYS 6 2HB LYS 6 -5.550 5.092 3.424 62 2HB LYS 6 1HB LYS 6 -7.001 4.256 3.978 63 1HG LYS 6 2HG LYS 6 -6.321 4.632 6.091 64 2HG LYS 6 1HG LYS 6 -4.983 3.520 5.794 65 1HD LYS 6 2HD LYS 6 -3.496 5.257 5.241 66 2HD LYS 6 1HD LYS 6 -4.803 6.399 4.921 67 1HE LYS 6 2HE LYS 6 -5.037 5.475 7.638 68 2HE LYS 6 1HE LYS 6 -3.386 6.065 7.361 69 1HZ LYS 6 1HZ LYS 6 -4.117 8.129 6.758 70 2HZ LYS 6 2HZ LYS 6 -5.326 7.729 7.884 71 3HZ LYS 6 3HZ LYS 6 -5.626 7.574 6.218 72 H LYS 7 H LYS 7 -4.213 1.377 5.120 73 HA LYS 7 HA LYS 7 -1.489 1.807 4.121 74 1HB LYS 7 2HB LYS 7 -2.582 3.636 5.926 75 2HB LYS 7 1HB LYS 7 -1.602 2.572 6.938 76 1HG LYS 7 2HG LYS 7 0.370 3.199 5.930 77 2HG LYS 7 1HG LYS 7 -0.398 3.487 4.369 78 1HD LYS 7 2HD LYS 7 -1.572 5.377 6.050 79 2HD LYS 7 1HD LYS 7 0.120 5.361 6.545 80 1HE LYS 7 2HE LYS 7 0.086 5.262 3.693 81 2HE LYS 7 1HE LYS 7 -1.011 6.563 4.200 82 1HZ LYS 7 1HZ LYS 7 0.637 7.679 5.264 83 2HZ LYS 7 2HZ LYS 7 1.599 6.910 4.095 84 3HZ LYS 7 3HZ LYS 7 1.499 6.274 5.666 85 H ILE 8 H ILE 8 -3.361 -0.466 4.797 86 HA ILE 8 HA ILE 8 -2.122 -1.711 7.161 87 HB ILE 8 HB ILE 8 -4.552 -1.889 5.695 88 1HG1 ILE 8 2HG1 ILE 8 -5.247 -3.231 7.629 89 2HG1 ILE 8 1HG1 ILE 8 -3.557 -3.497 8.067 90 1HG2 ILE 8 1HG2 ILE 8 -3.635 -3.711 4.354 91 2HG2 ILE 8 2HG2 ILE 8 -4.783 -4.375 5.514 92 3HG2 ILE 8 3HG2 ILE 8 -3.050 -4.524 5.806 93 1HD1 ILE 8 1HD1 ILE 8 -5.244 -1.252 8.701 94 2HD1 ILE 8 2HD1 ILE 8 -3.873 -0.701 7.740 95 3HD1 ILE 8 3HD1 ILE 8 -3.599 -1.582 9.245 96 H GLY 9 H GLY 9 -2.346 -2.588 3.668 97 1HA GLY 9 2HA GLY 9 0.191 -4.130 4.070 98 2HA GLY 9 1HA GLY 9 -1.100 -4.690 3.009 99 H ILE 10 H ILE 10 -1.037 -1.417 2.614 100 HA ILE 10 HA ILE 10 0.589 -1.692 0.159 101 HB ILE 10 HB ILE 10 -0.477 0.676 -0.141 102 1HG1 ILE 10 2HG1 ILE 10 -2.440 -0.524 1.814 103 2HG1 ILE 10 1HG1 ILE 10 -1.269 0.714 2.273 104 1HG2 ILE 10 1HG2 ILE 10 -1.847 -0.415 -1.567 105 2HG2 ILE 10 2HG2 ILE 10 -2.670 -1.247 -0.248 106 3HG2 ILE 10 3HG2 ILE 10 -1.167 -1.898 -0.899 107 1HD1 ILE 10 1HD1 ILE 10 -3.489 0.940 0.226 108 2HD1 ILE 10 2HD1 ILE 10 -2.196 2.131 0.378 109 3HD1 ILE 10 3HD1 ILE 10 -3.309 1.860 1.721 110 H GLY 11 H GLY 11 0.371 0.213 3.092 111 1HA GLY 11 2HA GLY 11 2.364 2.136 2.617 112 2HA GLY 11 1HA GLY 11 2.044 1.457 4.211 113 H LYS 12 H LYS 12 2.664 -1.165 3.733 114 HA LYS 12 HA LYS 12 5.536 -1.208 3.976 115 1HB LYS 12 2HB LYS 12 4.375 -2.886 5.141 116 2HB LYS 12 1HB LYS 12 3.268 -3.174 3.801 117 1HG LYS 12 2HG LYS 12 4.968 -4.326 2.541 118 2HG LYS 12 1HG LYS 12 6.218 -3.857 3.694 119 1HD LYS 12 2HD LYS 12 5.811 -5.793 4.777 120 2HD LYS 12 1HD LYS 12 4.254 -5.112 5.249 121 1HE LYS 12 2HE LYS 12 3.858 -7.256 4.143 122 2HE LYS 12 1HE LYS 12 3.310 -5.965 3.057 123 1HZ LYS 12 1HZ LYS 12 5.073 -7.849 2.346 124 2HZ LYS 12 2HZ LYS 12 6.125 -6.624 2.877 125 3HZ LYS 12 3HZ LYS 12 5.004 -6.308 1.641 126 H PHE 13 H PHE 13 3.364 -1.319 1.333 127 HA PHE 13 HA PHE 13 4.913 -2.797 -0.569 128 1HB PHE 13 2HB PHE 13 2.421 -1.699 -0.416 129 2HB PHE 13 1HB PHE 13 3.217 -0.563 -1.504 130 HD1 PHE 13 HD1 PHE 13 1.030 -2.984 -1.832 131 HD2 PHE 13 HD2 PHE 13 5.142 -2.331 -2.886 132 HE1 PHE 13 HE1 PHE 13 0.815 -4.617 -3.688 133 HE2 PHE 13 HE2 PHE 13 4.927 -3.963 -4.744 134 HZ PHE 13 HZ PHE 13 2.764 -5.105 -5.144 135 H LEU 14 H LEU 14 4.630 0.658 0.082 136 HA LEU 14 HA LEU 14 6.678 1.357 -1.865 137 1HB LEU 14 2HB LEU 14 4.603 2.641 -0.612 138 2HB LEU 14 1HB LEU 14 5.990 3.275 0.273 139 HG LEU 14 HG LEU 14 7.032 4.039 -1.772 140 1HD1 LEU 14 1HD1 LEU 14 5.092 3.614 -3.769 141 2HD1 LEU 14 2HD1 LEU 14 5.265 2.065 -2.942 142 3HD1 LEU 14 3HD1 LEU 14 6.676 2.850 -3.651 143 1HD2 LEU 14 1HD2 LEU 14 5.121 5.503 -2.700 144 2HD2 LEU 14 2HD2 LEU 14 5.474 5.654 -0.979 145 3HD2 LEU 14 3HD2 LEU 14 4.091 4.699 -1.515 146 H HIS 15 H HIS 15 6.738 0.159 1.316 147 HA HIS 15 HA HIS 15 8.987 1.469 2.451 148 1HB HIS 15 2HB HIS 15 7.356 -0.846 2.900 149 2HB HIS 15 1HB HIS 15 9.047 -1.323 3.067 150 HD1 HIS 15 HD1 HIS 15 9.942 1.603 4.081 151 HD2 HIS 15 HD2 HIS 15 6.944 -0.780 5.733 152 HE1 HIS 15 HE1 HIS 15 9.646 2.381 6.473 153 H SER 16 H SER 16 8.714 -0.681 -0.206 154 HA SER 16 HA SER 16 11.447 -1.665 -0.224 155 1HB SER 16 2HB SER 16 9.497 -2.769 -1.316 156 2HB SER 16 1HB SER 16 9.366 -1.402 -2.415 157 HG SER 16 HG SER 16 10.887 -2.273 -3.559 158 H ALA 17 H ALA 17 9.744 1.095 -1.481 159 HA ALA 17 HA ALA 17 11.548 2.070 -3.418 160 1HB ALA 17 1HB ALA 17 10.544 4.305 -2.695 161 2HB ALA 17 2HB ALA 17 9.732 3.416 -1.405 162 3HB ALA 17 3HB ALA 17 9.373 3.047 -3.092 163 H LYS 18 H LYS 18 11.786 2.020 0.044 164 HA LYS 18 HA LYS 18 13.907 4.010 0.226 165 1HB LYS 18 2HB LYS 18 13.801 3.526 2.536 166 2HB LYS 18 1HB LYS 18 12.165 3.174 1.983 167 1HG LYS 18 2HG LYS 18 12.560 1.211 3.111 168 2HG LYS 18 1HG LYS 18 13.272 0.761 1.560 169 1HD LYS 18 2HD LYS 18 15.486 1.566 2.386 170 2HD LYS 18 1HD LYS 18 14.754 1.873 3.959 171 1HE LYS 18 2HE LYS 18 14.153 -0.517 4.158 172 2HE LYS 18 1HE LYS 18 14.901 -0.831 2.578 173 1HZ LYS 18 1HZ LYS 18 16.313 -1.048 4.746 174 2HZ LYS 18 2HZ LYS 18 16.421 0.642 4.614 175 3HZ LYS 18 3HZ LYS 18 16.988 -0.349 3.357 176 H LYS 19 H LYS 19 13.704 0.696 -0.576 177 HA LYS 19 HA LYS 19 16.378 -0.137 0.160 178 1HB LYS 19 2HB LYS 19 14.447 -1.648 -0.217 179 2HB LYS 19 1HB LYS 19 14.411 -1.156 -1.910 180 1HG LYS 19 2HG LYS 19 16.205 -2.436 -2.458 181 2HG LYS 19 1HG LYS 19 17.042 -2.079 -0.946 182 1HD LYS 19 2HD LYS 19 16.517 -4.374 -0.751 183 2HD LYS 19 1HD LYS 19 15.232 -3.577 0.160 184 1HE LYS 19 2HE LYS 19 13.848 -4.838 -1.168 185 2HE LYS 19 1HE LYS 19 14.173 -3.579 -2.377 186 1HZ LYS 19 1HZ LYS 19 14.690 -5.869 -3.157 187 2HZ LYS 19 2HZ LYS 19 15.896 -5.964 -1.964 188 3HZ LYS 19 3HZ LYS 19 16.018 -4.816 -3.209 189 H PHE 20 H PHE 20 15.040 1.729 -2.361 190 HA PHE 20 HA PHE 20 17.456 1.402 -4.087 191 1HB PHE 20 2HB PHE 20 14.801 2.755 -4.649 192 2HB PHE 20 1HB PHE 20 15.997 2.232 -5.830 193 HD1 PHE 20 HD1 PHE 20 16.748 -0.387 -5.339 194 HD2 PHE 20 HD2 PHE 20 12.921 1.389 -4.530 195 HE1 PHE 20 HE1 PHE 20 15.687 -2.627 -5.440 196 HE2 PHE 20 HE2 PHE 20 11.860 -0.850 -4.630 197 HZ PHE 20 HZ PHE 20 13.243 -2.859 -5.088 198 1HN NH2 21 1HN NH2 21 15.534 3.828 -2.301 199 2HN NH2 21 2HN NH2 21 16.640 5.102 -2.489 Start of MODEL 3 1 1H LYS 1 1H LYS 1 -17.222 -8.878 -3.370 2 2H LYS 1 2H LYS 1 -17.146 -8.342 -4.981 3 3H LYS 1 3H LYS 1 -16.448 -7.415 -3.740 4 HA LYS 1 HA LYS 1 -15.529 -10.116 -4.596 5 1HB LYS 1 2HB LYS 1 -13.766 -8.903 -5.686 6 2HB LYS 1 1HB LYS 1 -15.268 -8.102 -6.147 7 1HG LYS 1 2HG LYS 1 -14.519 -6.865 -3.748 8 2HG LYS 1 1HG LYS 1 -13.012 -7.044 -4.647 9 1HD LYS 1 2HD LYS 1 -15.558 -5.845 -5.774 10 2HD LYS 1 1HD LYS 1 -14.184 -4.911 -5.181 11 1HE LYS 1 2HE LYS 1 -13.016 -5.252 -7.099 12 2HE LYS 1 1HE LYS 1 -13.384 -6.988 -7.092 13 1HZ LYS 1 1HZ LYS 1 -15.250 -6.700 -8.299 14 2HZ LYS 1 2HZ LYS 1 -14.475 -5.281 -8.823 15 3HZ LYS 1 3HZ LYS 1 -15.630 -5.212 -7.580 16 H TRP 2 H TRP 2 -12.824 -9.053 -3.916 17 HA TRP 2 HA TRP 2 -13.042 -8.897 -0.935 18 1HB TRP 2 2HB TRP 2 -11.022 -10.454 -0.965 19 2HB TRP 2 1HB TRP 2 -12.550 -11.179 -1.463 20 HD1 TRP 2 HD1 TRP 2 -12.927 -11.584 -4.079 21 HE1 TRP 2 HE1 TRP 2 -11.240 -11.926 -6.000 22 HE3 TRP 2 HE3 TRP 2 -8.707 -9.771 -1.864 23 HZ2 TRP 2 HZ2 TRP 2 -8.462 -11.483 -6.523 24 HZ3 TRP 2 HZ3 TRP 2 -6.552 -9.739 -3.093 25 HH2 TRP 2 HH2 TRP 2 -6.427 -10.590 -5.420 26 H LYS 3 H LYS 3 -12.671 -6.738 -2.628 27 HA LYS 3 HA LYS 3 -9.916 -6.037 -3.084 28 1HB LYS 3 2HB LYS 3 -12.108 -5.091 -4.072 29 2HB LYS 3 1HB LYS 3 -12.220 -4.144 -2.588 30 1HG LYS 3 2HG LYS 3 -10.050 -3.117 -3.031 31 2HG LYS 3 1HG LYS 3 -9.838 -4.125 -4.464 32 1HD LYS 3 2HD LYS 3 -11.235 -2.847 -5.728 33 2HD LYS 3 1HD LYS 3 -12.363 -2.590 -4.397 34 1HE LYS 3 2HE LYS 3 -9.653 -1.260 -4.367 35 2HE LYS 3 1HE LYS 3 -11.014 -0.530 -5.242 36 1HZ LYS 3 1HZ LYS 3 -10.690 -0.997 -2.374 37 2HZ LYS 3 2HZ LYS 3 -12.248 -1.201 -3.023 38 3HZ LYS 3 3HZ LYS 3 -11.446 0.289 -3.182 39 H LEU 4 H LEU 4 -11.936 -6.062 -0.309 40 HA LEU 4 HA LEU 4 -10.857 -4.030 1.321 41 1HB LEU 4 2HB LEU 4 -11.449 -5.780 3.171 42 2HB LEU 4 1HB LEU 4 -12.744 -5.191 2.131 43 HG LEU 4 HG LEU 4 -11.356 -7.483 0.966 44 1HD1 LEU 4 1HD1 LEU 4 -11.899 -7.579 3.794 45 2HD1 LEU 4 2HD1 LEU 4 -11.232 -8.840 2.758 46 3HD1 LEU 4 3HD1 LEU 4 -12.979 -8.693 2.954 47 1HD2 LEU 4 1HD2 LEU 4 -13.988 -8.163 1.353 48 2HD2 LEU 4 2HD2 LEU 4 -13.394 -7.235 -0.025 49 3HD2 LEU 4 3HD2 LEU 4 -14.074 -6.402 1.372 50 H PHE 5 H PHE 5 -9.414 -6.943 0.204 51 HA PHE 5 HA PHE 5 -7.376 -7.133 2.280 52 1HB PHE 5 2HB PHE 5 -8.263 -8.528 -0.151 53 2HB PHE 5 1HB PHE 5 -6.522 -8.601 0.119 54 HD1 PHE 5 HD1 PHE 5 -9.388 -8.480 2.519 55 HD2 PHE 5 HD2 PHE 5 -6.034 -10.709 1.031 56 HE1 PHE 5 HE1 PHE 5 -9.731 -10.177 4.294 57 HE2 PHE 5 HE2 PHE 5 -6.375 -12.409 2.804 58 HZ PHE 5 HZ PHE 5 -8.224 -12.142 4.437 59 H LYS 6 H LYS 6 -7.666 -5.671 -0.871 60 HA LYS 6 HA LYS 6 -4.852 -5.115 -1.263 61 1HB LYS 6 2HB LYS 6 -7.088 -5.090 -2.793 62 2HB LYS 6 1HB LYS 6 -6.949 -3.366 -2.442 63 1HG LYS 6 2HG LYS 6 -4.339 -4.337 -3.066 64 2HG LYS 6 1HG LYS 6 -5.441 -4.907 -4.320 65 1HD LYS 6 2HD LYS 6 -6.288 -2.602 -4.615 66 2HD LYS 6 1HD LYS 6 -5.162 -2.039 -3.381 67 1HE LYS 6 2HE LYS 6 -3.406 -3.322 -4.977 68 2HE LYS 6 1HE LYS 6 -4.616 -2.864 -6.191 69 1HZ LYS 6 1HZ LYS 6 -4.588 -0.603 -5.276 70 2HZ LYS 6 2HZ LYS 6 -3.061 -1.057 -5.871 71 3HZ LYS 6 3HZ LYS 6 -3.357 -1.052 -4.199 72 H LYS 7 H LYS 7 -7.219 -3.850 0.795 73 HA LYS 7 HA LYS 7 -5.781 -1.249 1.129 74 1HB LYS 7 2HB LYS 7 -8.447 -1.892 0.784 75 2HB LYS 7 1HB LYS 7 -8.328 -1.737 2.535 76 1HG LYS 7 2HG LYS 7 -6.907 0.450 1.747 77 2HG LYS 7 1HG LYS 7 -8.084 0.336 0.437 78 1HD LYS 7 2HD LYS 7 -9.930 0.432 1.965 79 2HD LYS 7 1HD LYS 7 -8.866 0.226 3.359 80 1HE LYS 7 2HE LYS 7 -9.520 2.602 3.117 81 2HE LYS 7 1HE LYS 7 -7.781 2.415 2.812 82 1HZ LYS 7 1HZ LYS 7 -9.830 2.265 0.672 83 2HZ LYS 7 2HZ LYS 7 -8.143 2.373 0.489 84 3HZ LYS 7 3HZ LYS 7 -9.024 3.703 1.073 85 H ILE 8 H ILE 8 -5.655 -4.285 2.346 86 HA ILE 8 HA ILE 8 -5.767 -3.680 5.216 87 HB ILE 8 HB ILE 8 -5.340 -6.026 3.409 88 1HG1 ILE 8 2HG1 ILE 8 -7.555 -5.241 4.408 89 2HG1 ILE 8 1HG1 ILE 8 -7.153 -6.936 4.681 90 1HG2 ILE 8 1HG2 ILE 8 -4.967 -7.202 5.838 91 2HG2 ILE 8 2HG2 ILE 8 -4.067 -5.704 6.067 92 3HG2 ILE 8 3HG2 ILE 8 -3.648 -6.790 4.742 93 1HD1 ILE 8 1HD1 ILE 8 -7.802 -5.069 6.646 94 2HD1 ILE 8 2HD1 ILE 8 -6.048 -5.213 6.756 95 3HD1 ILE 8 3HD1 ILE 8 -7.061 -6.646 6.917 96 H GLY 9 H GLY 9 -3.314 -3.700 2.709 97 1HA GLY 9 2HA GLY 9 -1.369 -2.651 4.607 98 2HA GLY 9 1HA GLY 9 -0.973 -4.282 4.070 99 H ILE 10 H ILE 10 -0.767 -0.967 3.292 100 HA ILE 10 HA ILE 10 0.272 -1.652 0.584 101 HB ILE 10 HB ILE 10 -0.540 0.851 0.254 102 1HG1 ILE 10 2HG1 ILE 10 -2.355 -0.216 2.432 103 2HG1 ILE 10 1HG1 ILE 10 -1.300 1.192 2.553 104 1HG2 ILE 10 1HG2 ILE 10 -1.294 -1.320 -0.880 105 2HG2 ILE 10 2HG2 ILE 10 -2.467 -0.004 -0.839 106 3HG2 ILE 10 3HG2 ILE 10 -2.605 -1.344 0.300 107 1HD1 ILE 10 1HD1 ILE 10 -3.574 1.941 2.092 108 2HD1 ILE 10 2HD1 ILE 10 -3.673 0.875 0.691 109 3HD1 ILE 10 3HD1 ILE 10 -2.567 2.250 0.678 110 H GLY 11 H GLY 11 0.441 0.444 3.387 111 1HA GLY 11 2HA GLY 11 2.520 2.164 2.682 112 2HA GLY 11 1HA GLY 11 2.297 1.564 4.321 113 H LYS 12 H LYS 12 2.722 -1.115 3.911 114 HA LYS 12 HA LYS 12 5.595 -1.291 3.926 115 1HB LYS 12 2HB LYS 12 5.172 -3.625 4.311 116 2HB LYS 12 1HB LYS 12 3.853 -2.753 5.091 117 1HG LYS 12 2HG LYS 12 2.667 -3.037 2.762 118 2HG LYS 12 1HG LYS 12 3.819 -4.358 2.555 119 1HD LYS 12 2HD LYS 12 2.855 -4.684 5.159 120 2HD LYS 12 1HD LYS 12 1.430 -4.245 4.215 121 1HE LYS 12 2HE LYS 12 3.369 -6.358 3.245 122 2HE LYS 12 1HE LYS 12 1.998 -6.755 4.301 123 1HZ LYS 12 1HZ LYS 12 1.085 -6.900 2.189 124 2HZ LYS 12 2HZ LYS 12 1.966 -5.575 1.595 125 3HZ LYS 12 3HZ LYS 12 0.665 -5.327 2.660 126 H PHE 13 H PHE 13 3.354 -1.126 1.405 127 HA PHE 13 HA PHE 13 4.662 -2.790 -0.567 128 1HB PHE 13 2HB PHE 13 2.245 -1.899 -0.424 129 2HB PHE 13 1HB PHE 13 2.898 -0.391 -1.043 130 HD1 PHE 13 HD1 PHE 13 3.896 -3.891 -1.863 131 HD2 PHE 13 HD2 PHE 13 2.082 -0.255 -3.254 132 HE1 PHE 13 HE1 PHE 13 3.844 -4.803 -4.170 133 HE2 PHE 13 HE2 PHE 13 2.027 -1.165 -5.561 134 HZ PHE 13 HZ PHE 13 2.909 -3.440 -6.019 135 H LEU 14 H LEU 14 4.422 0.693 -0.151 136 HA LEU 14 HA LEU 14 6.532 1.267 -2.074 137 1HB LEU 14 2HB LEU 14 4.766 2.745 -0.167 138 2HB LEU 14 1HB LEU 14 6.202 3.577 -0.764 139 HG LEU 14 HG LEU 14 4.352 4.075 -2.253 140 1HD1 LEU 14 1HD1 LEU 14 5.609 2.093 -4.004 141 2HD1 LEU 14 2HD1 LEU 14 6.783 2.996 -3.048 142 3HD1 LEU 14 3HD1 LEU 14 5.650 3.854 -4.091 143 1HD2 LEU 14 1HD2 LEU 14 3.092 2.322 -3.384 144 2HD2 LEU 14 2HD2 LEU 14 3.007 2.049 -1.645 145 3HD2 LEU 14 3HD2 LEU 14 4.091 1.075 -2.637 146 H HIS 15 H HIS 15 6.543 0.207 1.132 147 HA HIS 15 HA HIS 15 8.751 1.641 2.248 148 1HB HIS 15 2HB HIS 15 7.475 -1.058 2.667 149 2HB HIS 15 1HB HIS 15 8.894 -0.585 3.601 150 HD1 HIS 15 HD1 HIS 15 6.883 2.327 2.789 151 HD2 HIS 15 HD2 HIS 15 6.836 -0.571 5.784 152 HE1 HIS 15 HE1 HIS 15 5.465 3.261 4.668 153 H SER 16 H SER 16 8.593 -0.590 -0.307 154 HA SER 16 HA SER 16 11.247 -1.751 -0.027 155 1HB SER 16 2HB SER 16 9.495 -2.927 -1.214 156 2HB SER 16 1HB SER 16 9.210 -1.533 -2.255 157 HG SER 16 HG SER 16 10.567 -3.326 -3.095 158 H ALA 17 H ALA 17 9.833 1.045 -1.523 159 HA ALA 17 HA ALA 17 11.896 1.784 -3.336 160 1HB ALA 17 1HB ALA 17 10.275 3.731 -1.698 161 2HB ALA 17 2HB ALA 17 9.504 2.714 -2.916 162 3HB ALA 17 3HB ALA 17 10.759 3.860 -3.390 163 H LYS 18 H LYS 18 11.908 1.675 0.075 164 HA LYS 18 HA LYS 18 13.766 3.829 0.587 165 1HB LYS 18 2HB LYS 18 12.286 2.852 2.291 166 2HB LYS 18 1HB LYS 18 13.087 1.291 2.106 167 1HG LYS 18 2HG LYS 18 15.260 2.720 2.616 168 2HG LYS 18 1HG LYS 18 14.096 3.801 3.384 169 1HD LYS 18 2HD LYS 18 14.559 2.400 5.167 170 2HD LYS 18 1HD LYS 18 13.210 1.526 4.440 171 1HE LYS 18 2HE LYS 18 15.049 -0.044 4.880 172 2HE LYS 18 1HE LYS 18 14.878 0.166 3.126 173 1HZ LYS 18 1HZ LYS 18 16.888 1.076 3.017 174 2HZ LYS 18 2HZ LYS 18 17.127 0.702 4.657 175 3HZ LYS 18 3HZ LYS 18 16.504 2.218 4.210 176 H LYS 19 H LYS 19 14.042 0.711 -0.755 177 HA LYS 19 HA LYS 19 16.837 0.234 -0.053 178 1HB LYS 19 2HB LYS 19 15.574 -1.702 -0.443 179 2HB LYS 19 1HB LYS 19 14.694 -0.971 -1.783 180 1HG LYS 19 2HG LYS 19 16.194 -2.569 -2.746 181 2HG LYS 19 1HG LYS 19 16.886 -0.983 -3.076 182 1HD LYS 19 2HD LYS 19 18.780 -1.865 -2.178 183 2HD LYS 19 1HD LYS 19 17.988 -1.556 -0.633 184 1HE LYS 19 2HE LYS 19 17.149 -4.085 -1.893 185 2HE LYS 19 1HE LYS 19 18.865 -4.035 -1.447 186 1HZ LYS 19 1HZ LYS 19 18.396 -3.781 0.735 187 2HZ LYS 19 2HZ LYS 19 16.947 -4.560 0.309 188 3HZ LYS 19 3HZ LYS 19 16.994 -2.868 0.453 189 H PHE 20 H PHE 20 15.232 2.282 -2.188 190 HA PHE 20 HA PHE 20 17.642 2.499 -3.961 191 1HB PHE 20 2HB PHE 20 14.711 3.036 -4.550 192 2HB PHE 20 1HB PHE 20 16.034 3.159 -5.711 193 HD1 PHE 20 HD1 PHE 20 13.413 1.189 -5.209 194 HD2 PHE 20 HD2 PHE 20 17.693 0.839 -5.082 195 HE1 PHE 20 HE1 PHE 20 13.228 -1.241 -5.674 196 HE2 PHE 20 HE2 PHE 20 17.508 -1.589 -5.550 197 HZ PHE 20 HZ PHE 20 15.275 -2.631 -5.843 198 1HN NH2 21 1HN NH2 21 16.293 3.999 -1.387 199 2HN NH2 21 2HN NH2 21 16.544 5.628 -1.792 Start of MODEL 4 1 1H LYS 1 1H LYS 1 -11.014 3.746 10.813 2 2H LYS 1 2H LYS 1 -9.720 3.447 9.753 3 3H LYS 1 3H LYS 1 -9.446 3.547 11.426 4 HA LYS 1 HA LYS 1 -11.379 1.578 11.099 5 1HB LYS 1 2HB LYS 1 -9.217 1.691 9.001 6 2HB LYS 1 1HB LYS 1 -9.847 0.130 9.527 7 1HG LYS 1 2HG LYS 1 -12.141 1.649 9.144 8 2HG LYS 1 1HG LYS 1 -11.092 2.154 7.820 9 1HD LYS 1 2HD LYS 1 -10.666 -0.355 7.423 10 2HD LYS 1 1HD LYS 1 -12.053 -0.633 8.477 11 1HE LYS 1 2HE LYS 1 -12.500 1.395 6.365 12 2HE LYS 1 1HE LYS 1 -12.277 -0.266 5.780 13 1HZ LYS 1 1HZ LYS 1 -14.476 -0.343 6.342 14 2HZ LYS 1 2HZ LYS 1 -14.326 0.809 7.581 15 3HZ LYS 1 3HZ LYS 1 -13.800 -0.786 7.834 16 H TRP 2 H TRP 2 -8.015 0.781 10.503 17 HA TRP 2 HA TRP 2 -7.292 0.702 13.348 18 1HB TRP 2 2HB TRP 2 -8.720 -1.431 12.147 19 2HB TRP 2 1HB TRP 2 -7.059 -1.993 12.350 20 HD1 TRP 2 HD1 TRP 2 -9.706 -2.837 14.140 21 HE1 TRP 2 HE1 TRP 2 -9.499 -2.629 16.702 22 HE3 TRP 2 HE3 TRP 2 -5.779 0.410 14.441 23 HZ2 TRP 2 HZ2 TRP 2 -7.881 -1.258 18.626 24 HZ3 TRP 2 HZ3 TRP 2 -4.926 1.152 16.647 25 HH2 TRP 2 HH2 TRP 2 -5.970 0.324 18.737 26 H LYS 3 H LYS 3 -5.243 -1.133 13.239 27 HA LYS 3 HA LYS 3 -3.132 0.280 11.964 28 1HB LYS 3 2HB LYS 3 -1.802 -1.623 12.688 29 2HB LYS 3 1HB LYS 3 -3.035 -1.314 13.913 30 1HG LYS 3 2HG LYS 3 -4.388 -3.123 13.159 31 2HG LYS 3 1HG LYS 3 -3.471 -3.282 11.661 32 1HD LYS 3 2HD LYS 3 -1.537 -3.568 13.638 33 2HD LYS 3 1HD LYS 3 -2.931 -4.432 14.290 34 1HE LYS 3 2HE LYS 3 -3.089 -5.460 11.871 35 2HE LYS 3 1HE LYS 3 -1.383 -4.981 11.767 36 1HZ LYS 3 1HZ LYS 3 -2.108 -7.256 12.868 37 2HZ LYS 3 2HZ LYS 3 -2.291 -6.262 14.234 38 3HZ LYS 3 3HZ LYS 3 -0.786 -6.367 13.452 39 H LEU 4 H LEU 4 -5.324 -2.067 10.719 40 HA LEU 4 HA LEU 4 -3.929 -3.361 8.689 41 1HB LEU 4 2HB LEU 4 -6.085 -4.068 8.594 42 2HB LEU 4 1HB LEU 4 -6.656 -2.590 9.355 43 HG LEU 4 HG LEU 4 -5.845 -2.273 6.523 44 1HD1 LEU 4 1HD1 LEU 4 -7.168 -3.821 5.582 45 2HD1 LEU 4 2HD1 LEU 4 -8.521 -3.366 6.617 46 3HD1 LEU 4 3HD1 LEU 4 -7.342 -4.552 7.178 47 1HD2 LEU 4 1HD2 LEU 4 -7.902 -1.317 8.452 48 2HD2 LEU 4 2HD2 LEU 4 -8.358 -1.323 6.748 49 3HD2 LEU 4 3HD2 LEU 4 -6.951 -0.403 7.283 50 H PHE 5 H PHE 5 -4.912 -0.044 8.867 51 HA PHE 5 HA PHE 5 -4.641 0.732 6.170 52 1HB PHE 5 2HB PHE 5 -4.761 1.924 8.832 53 2HB PHE 5 1HB PHE 5 -3.817 2.887 7.698 54 HD1 PHE 5 HD1 PHE 5 -4.873 4.124 5.951 55 HD2 PHE 5 HD2 PHE 5 -7.116 1.230 8.200 56 HE1 PHE 5 HE1 PHE 5 -6.970 4.929 4.897 57 HE2 PHE 5 HE2 PHE 5 -9.211 2.036 7.146 58 HZ PHE 5 HZ PHE 5 -9.138 3.885 5.496 59 H LYS 6 H LYS 6 -2.225 0.076 8.576 60 HA LYS 6 HA LYS 6 -0.017 1.402 7.252 61 1HB LYS 6 2HB LYS 6 -0.108 0.749 9.659 62 2HB LYS 6 1HB LYS 6 -0.052 -0.946 9.177 63 1HG LYS 6 2HG LYS 6 2.185 -0.868 8.914 64 2HG LYS 6 1HG LYS 6 2.062 0.554 7.876 65 1HD LYS 6 2HD LYS 6 1.494 1.287 10.612 66 2HD LYS 6 1HD LYS 6 3.049 0.459 10.522 67 1HE LYS 6 2HE LYS 6 2.414 2.584 8.487 68 2HE LYS 6 1HE LYS 6 2.968 3.059 10.105 69 1HZ LYS 6 1HZ LYS 6 4.776 2.603 8.431 70 2HZ LYS 6 2HZ LYS 6 4.321 0.968 8.499 71 3HZ LYS 6 3HZ LYS 6 4.898 1.750 9.893 72 H LYS 7 H LYS 7 -1.854 -1.219 6.305 73 HA LYS 7 HA LYS 7 0.262 -2.106 4.421 74 1HB LYS 7 2HB LYS 7 0.348 -3.511 6.488 75 2HB LYS 7 1HB LYS 7 -1.335 -3.961 6.215 76 1HG LYS 7 2HG LYS 7 0.340 -5.642 5.352 77 2HG LYS 7 1HG LYS 7 -0.784 -5.049 4.132 78 1HD LYS 7 2HD LYS 7 1.652 -3.420 4.394 79 2HD LYS 7 1HD LYS 7 1.950 -5.073 3.860 80 1HE LYS 7 2HE LYS 7 -0.356 -4.012 2.475 81 2HE LYS 7 1HE LYS 7 1.038 -2.936 2.259 82 1HZ LYS 7 1HZ LYS 7 2.388 -4.785 1.625 83 2HZ LYS 7 2HZ LYS 7 0.989 -4.814 0.662 84 3HZ LYS 7 3HZ LYS 7 1.147 -5.889 1.969 85 H ILE 8 H ILE 8 -2.254 -0.561 4.095 86 HA ILE 8 HA ILE 8 -4.434 -2.129 3.168 87 HB ILE 8 HB ILE 8 -3.305 0.501 2.138 88 1HG1 ILE 8 2HG1 ILE 8 -3.754 0.410 4.597 89 2HG1 ILE 8 1HG1 ILE 8 -4.797 1.550 3.747 90 1HG2 ILE 8 1HG2 ILE 8 -6.173 -0.457 2.063 91 2HG2 ILE 8 2HG2 ILE 8 -5.059 -0.696 0.716 92 3HG2 ILE 8 3HG2 ILE 8 -5.474 0.938 1.236 93 1HD1 ILE 8 1HD1 ILE 8 -5.508 -1.232 4.702 94 2HD1 ILE 8 2HD1 ILE 8 -6.523 -0.305 3.597 95 3HD1 ILE 8 3HD1 ILE 8 -6.214 0.295 5.226 96 H GLY 9 H GLY 9 -1.816 -0.640 1.285 97 1HA GLY 9 2HA GLY 9 -1.416 -3.000 -0.362 98 2HA GLY 9 1HA GLY 9 -2.303 -1.744 -1.229 99 H ILE 10 H ILE 10 -0.998 0.461 0.107 100 HA ILE 10 HA ILE 10 1.603 0.382 -1.328 101 HB ILE 10 HB ILE 10 -0.585 2.004 -1.370 102 1HG1 ILE 10 2HG1 ILE 10 0.804 3.517 -2.733 103 2HG1 ILE 10 1HG1 ILE 10 2.259 2.764 -2.079 104 1HG2 ILE 10 1HG2 ILE 10 -0.059 2.936 0.839 105 2HG2 ILE 10 2HG2 ILE 10 0.069 4.171 -0.414 106 3HG2 ILE 10 3HG2 ILE 10 1.527 3.433 0.251 107 1HD1 ILE 10 1HD1 ILE 10 0.586 0.664 -3.010 108 2HD1 ILE 10 2HD1 ILE 10 2.133 1.185 -3.677 109 3HD1 ILE 10 3HD1 ILE 10 0.633 1.888 -4.280 110 H GLY 11 H GLY 11 0.197 0.537 1.762 111 1HA GLY 11 2HA GLY 11 1.894 2.015 3.359 112 2HA GLY 11 1HA GLY 11 1.232 0.480 3.883 113 H LYS 12 H LYS 12 2.423 -1.430 3.396 114 HA LYS 12 HA LYS 12 5.253 -1.165 3.899 115 1HB LYS 12 2HB LYS 12 4.106 -3.052 4.770 116 2HB LYS 12 1HB LYS 12 3.362 -3.415 3.213 117 1HG LYS 12 2HG LYS 12 5.120 -4.672 2.579 118 2HG LYS 12 1HG LYS 12 6.264 -3.406 3.025 119 1HD LYS 12 2HD LYS 12 4.943 -4.963 5.215 120 2HD LYS 12 1HD LYS 12 6.255 -5.723 4.313 121 1HE LYS 12 2HE LYS 12 6.704 -2.923 5.247 122 2HE LYS 12 1HE LYS 12 6.757 -4.210 6.466 123 1HZ LYS 12 1HZ LYS 12 8.686 -3.603 4.522 124 2HZ LYS 12 2HZ LYS 12 8.045 -5.132 4.152 125 3HZ LYS 12 3HZ LYS 12 8.723 -4.837 5.681 126 H PHE 13 H PHE 13 3.401 -1.038 1.066 127 HA PHE 13 HA PHE 13 5.037 -2.201 -0.930 128 1HB PHE 13 2HB PHE 13 2.760 -1.227 -1.171 129 2HB PHE 13 1HB PHE 13 3.439 0.366 -0.943 130 HD1 PHE 13 HD1 PHE 13 4.771 1.454 -2.632 131 HD2 PHE 13 HD2 PHE 13 3.169 -2.482 -3.250 132 HE1 PHE 13 HE1 PHE 13 5.280 1.630 -5.053 133 HE2 PHE 13 HE2 PHE 13 3.682 -2.310 -5.672 134 HZ PHE 13 HZ PHE 13 4.736 -0.253 -6.574 135 H LEU 14 H LEU 14 4.975 1.024 0.387 136 HA LEU 14 HA LEU 14 7.157 2.130 -1.091 137 1HB LEU 14 2HB LEU 14 5.321 3.223 0.336 138 2HB LEU 14 1HB LEU 14 6.375 2.889 1.714 139 HG LEU 14 HG LEU 14 8.203 4.129 0.611 140 1HD1 LEU 14 1HD1 LEU 14 7.928 4.025 -1.675 141 2HD1 LEU 14 2HD1 LEU 14 7.219 5.612 -1.381 142 3HD1 LEU 14 3HD1 LEU 14 6.176 4.205 -1.579 143 1HD2 LEU 14 1HD2 LEU 14 5.602 5.685 0.759 144 2HD2 LEU 14 2HD2 LEU 14 7.222 6.380 0.826 145 3HD2 LEU 14 3HD2 LEU 14 6.660 5.328 2.124 146 H HIS 15 H HIS 15 7.088 0.218 1.814 147 HA HIS 15 HA HIS 15 9.538 0.720 3.016 148 1HB HIS 15 2HB HIS 15 7.551 -1.246 3.032 149 2HB HIS 15 1HB HIS 15 9.044 -2.129 2.711 150 HD1 HIS 15 HD1 HIS 15 11.104 -0.917 4.397 151 HD2 HIS 15 HD2 HIS 15 7.167 -1.200 5.735 152 HE1 HIS 15 HE1 HIS 15 11.193 -0.745 6.922 153 H SER 16 H SER 16 8.927 -1.319 0.216 154 HA SER 16 HA SER 16 11.703 -2.051 -0.207 155 1HB SER 16 2HB SER 16 9.635 -3.314 -0.930 156 2HB SER 16 1HB SER 16 9.363 -2.051 -2.127 157 HG SER 16 HG SER 16 10.741 -3.067 -3.331 158 H ALA 17 H ALA 17 9.631 0.539 -1.236 159 HA ALA 17 HA ALA 17 11.193 1.457 -3.468 160 1HB ALA 17 1HB ALA 17 8.901 2.276 -1.843 161 2HB ALA 17 2HB ALA 17 9.169 2.469 -3.575 162 3HB ALA 17 3HB ALA 17 9.839 3.642 -2.442 163 H LYS 18 H LYS 18 11.607 1.767 -0.059 164 HA LYS 18 HA LYS 18 13.264 4.176 -0.193 165 1HB LYS 18 2HB LYS 18 11.888 2.646 1.738 166 2HB LYS 18 1HB LYS 18 13.593 2.557 2.183 167 1HG LYS 18 2HG LYS 18 12.681 4.513 3.257 168 2HG LYS 18 1HG LYS 18 13.695 5.071 1.925 169 1HD LYS 18 2HD LYS 18 11.688 5.279 0.490 170 2HD LYS 18 1HD LYS 18 10.681 4.755 1.839 171 1HE LYS 18 2HE LYS 18 11.396 6.711 3.159 172 2HE LYS 18 1HE LYS 18 12.434 7.237 1.820 173 1HZ LYS 18 1HZ LYS 18 9.792 7.848 2.099 174 2HZ LYS 18 2HZ LYS 18 9.773 6.572 0.977 175 3HZ LYS 18 3HZ LYS 18 10.686 7.970 0.663 176 H LYS 19 H LYS 19 13.716 0.823 -0.646 177 HA LYS 19 HA LYS 19 16.595 0.827 -0.018 178 1HB LYS 19 2HB LYS 19 14.923 -1.285 -1.401 179 2HB LYS 19 1HB LYS 19 16.399 -1.521 -0.462 180 1HG LYS 19 2HG LYS 19 14.535 -0.134 1.190 181 2HG LYS 19 1HG LYS 19 13.692 -1.504 0.467 182 1HD LYS 19 2HD LYS 19 14.679 -2.813 2.019 183 2HD LYS 19 1HD LYS 19 16.206 -2.515 1.188 184 1HE LYS 19 2HE LYS 19 16.238 -0.291 2.593 185 2HE LYS 19 1HE LYS 19 15.098 -1.162 3.637 186 1HZ LYS 19 1HZ LYS 19 17.795 -2.077 2.788 187 2HZ LYS 19 2HZ LYS 19 16.672 -3.058 3.603 188 3HZ LYS 19 3HZ LYS 19 17.305 -1.675 4.361 189 H PHE 20 H PHE 20 14.745 1.912 -2.556 190 HA PHE 20 HA PHE 20 16.986 1.477 -4.505 191 1HB PHE 20 2HB PHE 20 14.000 1.577 -5.052 192 2HB PHE 20 1HB PHE 20 15.268 1.207 -6.221 193 HD1 PHE 20 HD1 PHE 20 17.066 -0.533 -4.677 194 HD2 PHE 20 HD2 PHE 20 12.772 -0.424 -4.806 195 HE1 PHE 20 HE1 PHE 20 16.985 -2.925 -4.023 196 HE2 PHE 20 HE2 PHE 20 12.694 -2.817 -4.152 197 HZ PHE 20 HZ PHE 20 14.800 -4.066 -3.761 198 1HN NH2 21 1HN NH2 21 17.923 3.566 -4.580 199 2HN NH2 21 2HN NH2 21 17.049 5.003 -4.807 Start of MODEL 5 1 1H LYS 1 1H LYS 1 -8.152 -10.459 9.224 2 2H LYS 1 2H LYS 1 -9.451 -11.547 9.093 3 3H LYS 1 3H LYS 1 -9.564 -10.205 10.129 4 HA LYS 1 HA LYS 1 -9.097 -9.754 7.254 5 1HB LYS 1 2HB LYS 1 -11.154 -11.355 8.290 6 2HB LYS 1 1HB LYS 1 -11.901 -9.775 8.045 7 1HG LYS 1 2HG LYS 1 -10.544 -9.937 5.736 8 2HG LYS 1 1HG LYS 1 -10.755 -11.661 6.041 9 1HD LYS 1 2HD LYS 1 -12.739 -11.259 4.945 10 2HD LYS 1 1HD LYS 1 -13.254 -10.856 6.584 11 1HE LYS 1 2HE LYS 1 -13.176 -8.546 6.183 12 2HE LYS 1 1HE LYS 1 -12.038 -8.723 4.831 13 1HZ LYS 1 1HZ LYS 1 -14.679 -8.471 4.504 14 2HZ LYS 1 2HZ LYS 1 -14.542 -10.164 4.561 15 3HZ LYS 1 3HZ LYS 1 -13.670 -9.277 3.404 16 H TRP 2 H TRP 2 -8.102 -8.084 9.129 17 HA TRP 2 HA TRP 2 -9.884 -6.193 10.320 18 1HB TRP 2 2HB TRP 2 -7.108 -6.692 10.046 19 2HB TRP 2 1HB TRP 2 -7.370 -5.037 9.490 20 HD1 TRP 2 HD1 TRP 2 -9.302 -6.872 12.271 21 HE1 TRP 2 HE1 TRP 2 -9.052 -5.528 14.456 22 HE3 TRP 2 HE3 TRP 2 -6.043 -3.259 10.716 23 HZ2 TRP 2 HZ2 TRP 2 -7.655 -3.226 15.418 24 HZ3 TRP 2 HZ3 TRP 2 -5.269 -1.505 12.288 25 HH2 TRP 2 HH2 TRP 2 -6.070 -1.484 14.635 26 H LYS 3 H LYS 3 -9.894 -3.804 9.590 27 HA LYS 3 HA LYS 3 -11.003 -3.634 6.923 28 1HB LYS 3 2HB LYS 3 -10.814 -2.096 9.342 29 2HB LYS 3 1HB LYS 3 -10.376 -1.068 7.976 30 1HG LYS 3 2HG LYS 3 -12.492 -1.048 7.171 31 2HG LYS 3 1HG LYS 3 -12.698 -2.780 7.438 32 1HD LYS 3 2HD LYS 3 -13.828 -2.419 9.352 33 2HD LYS 3 1HD LYS 3 -12.552 -1.366 9.964 34 1HE LYS 3 2HE LYS 3 -14.295 -0.235 7.821 35 2HE LYS 3 1HE LYS 3 -15.013 -0.420 9.434 36 1HZ LYS 3 1HZ LYS 3 -12.535 1.031 8.696 37 2HZ LYS 3 2HZ LYS 3 -12.880 0.581 10.298 38 3HZ LYS 3 3HZ LYS 3 -13.912 1.646 9.472 39 H LEU 4 H LEU 4 -7.844 -3.809 7.942 40 HA LEU 4 HA LEU 4 -6.476 -1.796 6.480 41 1HB LEU 4 2HB LEU 4 -4.960 -2.846 7.793 42 2HB LEU 4 1HB LEU 4 -5.995 -4.263 7.934 43 HG LEU 4 HG LEU 4 -5.191 -5.004 5.678 44 1HD1 LEU 4 1HD1 LEU 4 -3.927 -3.651 4.394 45 2HD1 LEU 4 2HD1 LEU 4 -2.771 -3.401 5.702 46 3HD1 LEU 4 3HD1 LEU 4 -4.199 -2.373 5.578 47 1HD2 LEU 4 1HD2 LEU 4 -3.099 -5.879 6.493 48 2HD2 LEU 4 2HD2 LEU 4 -4.165 -5.738 7.891 49 3HD2 LEU 4 3HD2 LEU 4 -2.905 -4.534 7.617 50 H PHE 5 H PHE 5 -7.913 -4.794 5.498 51 HA PHE 5 HA PHE 5 -6.790 -5.668 3.211 52 1HB PHE 5 2HB PHE 5 -9.026 -6.182 2.536 53 2HB PHE 5 1HB PHE 5 -8.999 -6.202 4.284 54 HD1 PHE 5 HD1 PHE 5 -10.084 -4.468 5.589 55 HD2 PHE 5 HD2 PHE 5 -10.091 -4.392 1.303 56 HE1 PHE 5 HE1 PHE 5 -11.876 -2.734 5.617 57 HE2 PHE 5 HE2 PHE 5 -11.878 -2.667 1.325 58 HZ PHE 5 HZ PHE 5 -12.767 -1.839 3.487 59 H LYS 6 H LYS 6 -8.625 -2.765 3.507 60 HA LYS 6 HA LYS 6 -8.951 -1.736 1.001 61 1HB LYS 6 2HB LYS 6 -8.331 -0.680 3.667 62 2HB LYS 6 1HB LYS 6 -7.905 0.427 2.363 63 1HG LYS 6 2HG LYS 6 -10.238 0.015 1.422 64 2HG LYS 6 1HG LYS 6 -10.613 -0.781 2.950 65 1HD LYS 6 2HD LYS 6 -10.500 1.182 4.166 66 2HD LYS 6 1HD LYS 6 -9.353 1.929 3.053 67 1HE LYS 6 2HE LYS 6 -11.019 2.622 1.586 68 2HE LYS 6 1HE LYS 6 -12.121 1.311 2.058 69 1HZ LYS 6 1HZ LYS 6 -12.840 2.433 3.855 70 2HZ LYS 6 2HZ LYS 6 -12.310 3.805 3.003 71 3HZ LYS 6 3HZ LYS 6 -11.320 3.104 4.192 72 H LYS 7 H LYS 7 -5.868 -2.246 2.560 73 HA LYS 7 HA LYS 7 -4.488 -1.626 0.014 74 1HB LYS 7 2HB LYS 7 -4.397 -0.059 2.560 75 2HB LYS 7 1HB LYS 7 -2.914 -0.198 1.622 76 1HG LYS 7 2HG LYS 7 -3.679 1.468 0.311 77 2HG LYS 7 1HG LYS 7 -4.914 0.350 -0.268 78 1HD LYS 7 2HD LYS 7 -6.202 1.028 1.897 79 2HD LYS 7 1HD LYS 7 -5.118 2.418 1.910 80 1HE LYS 7 2HE LYS 7 -5.814 2.828 -0.519 81 2HE LYS 7 1HE LYS 7 -7.102 1.638 -0.245 82 1HZ LYS 7 1HZ LYS 7 -6.949 4.327 0.655 83 2HZ LYS 7 2HZ LYS 7 -7.084 3.275 1.983 84 3HZ LYS 7 3HZ LYS 7 -8.250 3.245 0.748 85 H ILE 8 H ILE 8 -4.667 -4.161 1.002 86 HA ILE 8 HA ILE 8 -2.819 -5.065 2.938 87 HB ILE 8 HB ILE 8 -3.744 -6.284 0.318 88 1HG1 ILE 8 2HG1 ILE 8 -5.501 -5.588 1.970 89 2HG1 ILE 8 1HG1 ILE 8 -5.469 -7.324 1.659 90 1HG2 ILE 8 1HG2 ILE 8 -1.890 -7.228 2.354 91 2HG2 ILE 8 2HG2 ILE 8 -2.293 -7.945 0.793 92 3HG2 ILE 8 3HG2 ILE 8 -3.285 -8.297 2.209 93 1HD1 ILE 8 1HD1 ILE 8 -5.264 -6.063 4.167 94 2HD1 ILE 8 2HD1 ILE 8 -3.641 -6.645 3.803 95 3HD1 ILE 8 3HD1 ILE 8 -5.000 -7.770 3.817 96 H GLY 9 H GLY 9 -2.170 -3.626 -0.137 97 1HA GLY 9 2HA GLY 9 0.703 -4.343 0.201 98 2HA GLY 9 1HA GLY 9 -0.058 -4.653 -1.357 99 H ILE 10 H ILE 10 0.799 -2.082 0.922 100 HA ILE 10 HA ILE 10 1.467 -0.298 -1.266 101 HB ILE 10 HB ILE 10 -1.124 -0.413 -0.879 102 1HG1 ILE 10 2HG1 ILE 10 -0.512 2.413 -0.907 103 2HG1 ILE 10 1HG1 ILE 10 0.657 1.523 -1.882 104 1HG2 ILE 10 1HG2 ILE 10 -0.205 1.453 1.313 105 2HG2 ILE 10 2HG2 ILE 10 -1.096 -0.055 1.517 106 3HG2 ILE 10 3HG2 ILE 10 -1.868 1.327 0.740 107 1HD1 ILE 10 1HD1 ILE 10 -1.836 2.297 -2.750 108 2HD1 ILE 10 2HD1 ILE 10 -2.121 0.630 -2.254 109 3HD1 ILE 10 3HD1 ILE 10 -0.885 0.992 -3.458 110 H GLY 11 H GLY 11 0.581 -0.476 2.121 111 1HA GLY 11 2HA GLY 11 2.166 1.714 3.040 112 2HA GLY 11 1HA GLY 11 1.661 0.363 4.047 113 H LYS 12 H LYS 12 2.841 -1.723 3.425 114 HA LYS 12 HA LYS 12 5.689 -1.337 3.810 115 1HB LYS 12 2HB LYS 12 3.701 -3.525 3.610 116 2HB LYS 12 1HB LYS 12 5.336 -3.966 3.119 117 1HG LYS 12 2HG LYS 12 6.165 -2.970 5.286 118 2HG LYS 12 1HG LYS 12 4.481 -2.794 5.778 119 1HD LYS 12 2HD LYS 12 5.383 -5.466 4.780 120 2HD LYS 12 1HD LYS 12 5.871 -4.976 6.403 121 1HE LYS 12 2HE LYS 12 3.652 -4.874 7.180 122 2HE LYS 12 1HE LYS 12 2.988 -4.715 5.542 123 1HZ LYS 12 1HZ LYS 12 3.619 -7.084 6.988 124 2HZ LYS 12 2HZ LYS 12 4.476 -7.036 5.522 125 3HZ LYS 12 3HZ LYS 12 2.782 -6.918 5.523 126 H PHE 13 H PHE 13 3.651 -1.262 1.115 127 HA PHE 13 HA PHE 13 5.314 -2.429 -0.916 128 1HB PHE 13 2HB PHE 13 2.786 -1.674 -0.764 129 2HB PHE 13 1HB PHE 13 3.427 -0.150 -1.374 130 HD1 PHE 13 HD1 PHE 13 2.131 -3.283 -2.304 131 HD2 PHE 13 HD2 PHE 13 5.130 -0.412 -3.397 132 HE1 PHE 13 HE1 PHE 13 2.208 -4.236 -4.596 133 HE2 PHE 13 HE2 PHE 13 5.210 -1.363 -5.689 134 HZ PHE 13 HZ PHE 13 3.748 -3.275 -6.288 135 H LEU 14 H LEU 14 4.740 0.898 0.097 136 HA LEU 14 HA LEU 14 6.807 2.001 -1.619 137 1HB LEU 14 2HB LEU 14 4.610 2.980 -0.425 138 2HB LEU 14 1HB LEU 14 5.802 3.441 0.790 139 HG LEU 14 HG LEU 14 7.091 4.670 -0.850 140 1HD1 LEU 14 1HD1 LEU 14 5.485 4.674 -3.159 141 2HD1 LEU 14 2HD1 LEU 14 5.615 2.980 -2.686 142 3HD1 LEU 14 3HD1 LEU 14 7.073 3.929 -2.978 143 1HD2 LEU 14 1HD2 LEU 14 4.161 5.165 -0.612 144 2HD2 LEU 14 2HD2 LEU 14 5.032 6.102 -1.827 145 3HD2 LEU 14 3HD2 LEU 14 5.515 6.189 -0.132 146 H HIS 15 H HIS 15 6.645 0.826 1.652 147 HA HIS 15 HA HIS 15 8.995 1.978 2.746 148 1HB HIS 15 2HB HIS 15 7.540 -0.645 3.098 149 2HB HIS 15 1HB HIS 15 8.972 -0.265 4.055 150 HD1 HIS 15 HD1 HIS 15 8.155 2.901 4.121 151 HD2 HIS 15 HD2 HIS 15 5.859 -0.333 5.406 152 HE1 HIS 15 HE1 HIS 15 6.499 3.820 5.800 153 H SER 16 H SER 16 8.511 -0.416 0.332 154 HA SER 16 HA SER 16 11.199 -1.556 0.413 155 1HB SER 16 2HB SER 16 9.149 -2.750 -0.359 156 2HB SER 16 1HB SER 16 9.017 -1.601 -1.690 157 HG SER 16 HG SER 16 10.162 -3.705 -2.048 158 H ALA 17 H ALA 17 9.552 1.057 -1.154 159 HA ALA 17 HA ALA 17 11.294 1.566 -3.342 160 1HB ALA 17 1HB ALA 17 10.200 3.891 -1.881 161 2HB ALA 17 2HB ALA 17 9.015 2.644 -2.270 162 3HB ALA 17 3HB ALA 17 9.949 3.406 -3.558 163 H LYS 18 H LYS 18 11.801 1.823 0.025 164 HA LYS 18 HA LYS 18 13.861 3.889 -0.052 165 1HB LYS 18 2HB LYS 18 12.322 2.397 1.842 166 2HB LYS 18 1HB LYS 18 14.025 2.173 2.238 167 1HG LYS 18 2HG LYS 18 13.679 4.145 3.366 168 2HG LYS 18 1HG LYS 18 14.061 4.821 1.781 169 1HD LYS 18 2HD LYS 18 12.038 5.812 1.791 170 2HD LYS 18 1HD LYS 18 11.310 4.207 1.701 171 1HE LYS 18 2HE LYS 18 10.515 4.431 3.808 172 2HE LYS 18 1HE LYS 18 12.158 4.721 4.415 173 1HZ LYS 18 1HZ LYS 18 11.949 6.953 4.219 174 2HZ LYS 18 2HZ LYS 18 10.300 6.600 4.435 175 3HZ LYS 18 3HZ LYS 18 10.920 6.864 2.874 176 H LYS 19 H LYS 19 13.697 0.536 -0.702 177 HA LYS 19 HA LYS 19 16.538 -0.021 -0.185 178 1HB LYS 19 2HB LYS 19 14.904 -1.751 0.221 179 2HB LYS 19 1HB LYS 19 14.219 -1.550 -1.392 180 1HG LYS 19 2HG LYS 19 16.033 -2.584 -2.439 181 2HG LYS 19 1HG LYS 19 17.123 -2.258 -1.091 182 1HD LYS 19 2HD LYS 19 14.802 -3.929 -0.379 183 2HD LYS 19 1HD LYS 19 15.893 -4.672 -1.549 184 1HE LYS 19 2HE LYS 19 17.348 -5.146 0.118 185 2HE LYS 19 1HE LYS 19 17.483 -3.417 0.491 186 1HZ LYS 19 1HZ LYS 19 15.708 -5.435 1.654 187 2HZ LYS 19 2HZ LYS 19 15.102 -3.857 1.484 188 3HZ LYS 19 3HZ LYS 19 16.502 -4.137 2.404 189 H PHE 20 H PHE 20 14.698 1.330 -2.693 190 HA PHE 20 HA PHE 20 16.821 0.690 -4.717 191 1HB PHE 20 2HB PHE 20 13.987 1.640 -5.213 192 2HB PHE 20 1HB PHE 20 15.086 0.878 -6.363 193 HD1 PHE 20 HD1 PHE 20 12.180 0.165 -4.936 194 HD2 PHE 20 HD2 PHE 20 16.193 -1.363 -4.851 195 HE1 PHE 20 HE1 PHE 20 11.315 -2.069 -4.292 196 HE2 PHE 20 HE2 PHE 20 15.328 -3.596 -4.209 197 HZ PHE 20 HZ PHE 20 12.890 -3.949 -3.928 198 1HN NH2 21 1HN NH2 21 18.172 2.560 -4.051 199 2HN NH2 21 2HN NH2 21 17.678 4.153 -4.374 Start of MODEL 6 1 1H LYS 1 1H LYS 1 -14.211 -9.433 -10.266 2 2H LYS 1 2H LYS 1 -14.341 -9.055 -8.615 3 3H LYS 1 3H LYS 1 -14.973 -10.517 -9.207 4 HA LYS 1 HA LYS 1 -12.930 -11.523 -9.363 5 1HB LYS 1 2HB LYS 1 -12.393 -8.977 -10.482 6 2HB LYS 1 1HB LYS 1 -11.171 -9.231 -9.235 7 1HG LYS 1 2HG LYS 1 -11.451 -11.699 -10.603 8 2HG LYS 1 1HG LYS 1 -11.349 -10.442 -11.838 9 1HD LYS 1 2HD LYS 1 -9.333 -9.528 -10.648 10 2HD LYS 1 1HD LYS 1 -9.394 -10.924 -9.572 11 1HE LYS 1 2HE LYS 1 -9.468 -12.237 -11.916 12 2HE LYS 1 1HE LYS 1 -8.592 -10.787 -12.443 13 1HZ LYS 1 1HZ LYS 1 -7.098 -12.486 -11.512 14 2HZ LYS 1 2HZ LYS 1 -7.925 -12.391 -10.032 15 3HZ LYS 1 3HZ LYS 1 -7.066 -11.046 -10.615 16 H TRP 2 H TRP 2 -10.726 -11.125 -7.891 17 HA TRP 2 HA TRP 2 -11.736 -10.386 -5.165 18 1HB TRP 2 2HB TRP 2 -10.000 -12.120 -4.460 19 2HB TRP 2 1HB TRP 2 -11.393 -12.751 -5.337 20 HD1 TRP 2 HD1 TRP 2 -11.031 -13.424 -7.905 21 HE1 TRP 2 HE1 TRP 2 -8.904 -14.138 -9.182 22 HE3 TRP 2 HE3 TRP 2 -7.476 -11.759 -4.659 23 HZ2 TRP 2 HZ2 TRP 2 -6.058 -14.006 -8.859 24 HZ3 TRP 2 HZ3 TRP 2 -5.065 -12.061 -5.158 25 HH2 TRP 2 HH2 TRP 2 -4.354 -13.181 -7.255 26 H LYS 3 H LYS 3 -10.686 -8.461 -6.790 27 HA LYS 3 HA LYS 3 -7.932 -7.949 -6.814 28 1HB LYS 3 2HB LYS 3 -10.113 -6.729 -7.716 29 2HB LYS 3 1HB LYS 3 -9.893 -5.758 -6.260 30 1HG LYS 3 2HG LYS 3 -8.590 -4.556 -7.746 31 2HG LYS 3 1HG LYS 3 -7.380 -5.668 -7.107 32 1HD LYS 3 2HD LYS 3 -7.385 -6.990 -9.031 33 2HD LYS 3 1HD LYS 3 -9.001 -6.466 -9.506 34 1HE LYS 3 2HE LYS 3 -6.516 -4.712 -9.546 35 2HE LYS 3 1HE LYS 3 -7.294 -5.431 -10.971 36 1HZ LYS 3 1HZ LYS 3 -8.139 -3.191 -9.359 37 2HZ LYS 3 2HZ LYS 3 -9.374 -4.320 -9.655 38 3HZ LYS 3 3HZ LYS 3 -8.555 -3.592 -10.953 39 H LEU 4 H LEU 4 -9.908 -8.218 -4.050 40 HA LEU 4 HA LEU 4 -9.167 -6.395 -2.168 41 1HB LEU 4 2HB LEU 4 -10.467 -8.121 -1.342 42 2HB LEU 4 1HB LEU 4 -9.554 -9.349 -2.214 43 HG LEU 4 HG LEU 4 -7.721 -9.185 -0.617 44 1HD1 LEU 4 1HD1 LEU 4 -7.446 -7.461 0.837 45 2HD1 LEU 4 2HD1 LEU 4 -9.154 -7.436 1.275 46 3HD1 LEU 4 3HD1 LEU 4 -8.607 -6.623 -0.192 47 1HD2 LEU 4 1HD2 LEU 4 -10.446 -9.392 0.701 48 2HD2 LEU 4 2HD2 LEU 4 -8.938 -9.917 1.450 49 3HD2 LEU 4 3HD2 LEU 4 -9.520 -10.711 -0.013 50 H PHE 5 H PHE 5 -7.063 -8.752 -3.642 51 HA PHE 5 HA PHE 5 -4.845 -8.676 -1.887 52 1HB PHE 5 2HB PHE 5 -5.500 -9.421 -4.637 53 2HB PHE 5 1HB PHE 5 -3.832 -8.882 -4.473 54 HD1 PHE 5 HD1 PHE 5 -2.326 -10.627 -4.147 55 HD2 PHE 5 HD2 PHE 5 -6.229 -10.874 -2.369 56 HE1 PHE 5 HE1 PHE 5 -1.727 -12.810 -3.134 57 HE2 PHE 5 HE2 PHE 5 -5.627 -13.057 -1.355 58 HZ PHE 5 HZ PHE 5 -3.378 -14.025 -1.737 59 H LYS 6 H LYS 6 -5.984 -6.368 -4.207 60 HA LYS 6 HA LYS 6 -3.550 -4.759 -4.304 61 1HB LYS 6 2HB LYS 6 -5.000 -4.647 -6.178 62 2HB LYS 6 1HB LYS 6 -6.432 -4.478 -5.163 63 1HG LYS 6 2HG LYS 6 -5.875 -2.230 -4.579 64 2HG LYS 6 1HG LYS 6 -4.246 -2.389 -5.237 65 1HD LYS 6 2HD LYS 6 -5.134 -2.595 -7.498 66 2HD LYS 6 1HD LYS 6 -6.787 -2.568 -6.884 67 1HE LYS 6 2HE LYS 6 -5.105 -0.281 -6.024 68 2HE LYS 6 1HE LYS 6 -5.493 -0.333 -7.754 69 1HZ LYS 6 1HZ LYS 6 -7.677 -1.058 -6.003 70 2HZ LYS 6 2HZ LYS 6 -7.671 -0.048 -7.369 71 3HZ LYS 6 3HZ LYS 6 -7.183 0.558 -5.860 72 H LYS 7 H LYS 7 -5.745 -5.333 -1.882 73 HA LYS 7 HA LYS 7 -5.313 -2.624 -0.671 74 1HB LYS 7 2HB LYS 7 -7.702 -4.446 -0.867 75 2HB LYS 7 1HB LYS 7 -7.570 -3.336 0.498 76 1HG LYS 7 2HG LYS 7 -6.935 -1.709 -1.630 77 2HG LYS 7 1HG LYS 7 -8.163 -2.768 -2.324 78 1HD LYS 7 2HD LYS 7 -8.429 -1.123 0.209 79 2HD LYS 7 1HD LYS 7 -9.259 -0.835 -1.321 80 1HE LYS 7 2HE LYS 7 -10.802 -2.480 -0.933 81 2HE LYS 7 1HE LYS 7 -9.599 -3.563 -0.204 82 1HZ LYS 7 1HZ LYS 7 -9.542 -1.725 1.616 83 2HZ LYS 7 2HZ LYS 7 -10.770 -2.900 1.640 84 3HZ LYS 7 3HZ LYS 7 -11.087 -1.348 1.028 85 H ILE 8 H ILE 8 -4.238 -5.675 -0.506 86 HA ILE 8 HA ILE 8 -4.663 -6.421 2.254 87 HB ILE 8 HB ILE 8 -2.851 -7.184 -0.022 88 1HG1 ILE 8 2HG1 ILE 8 -5.215 -8.000 0.166 89 2HG1 ILE 8 1HG1 ILE 8 -4.027 -9.304 0.191 90 1HG2 ILE 8 1HG2 ILE 8 -1.250 -7.668 1.552 91 2HG2 ILE 8 2HG2 ILE 8 -2.248 -9.106 1.772 92 3HG2 ILE 8 3HG2 ILE 8 -2.420 -7.737 2.871 93 1HD1 ILE 8 1HD1 ILE 8 -4.630 -9.931 2.274 94 2HD1 ILE 8 2HD1 ILE 8 -6.019 -8.856 2.098 95 3HD1 ILE 8 3HD1 ILE 8 -4.542 -8.273 2.867 96 H GLY 9 H GLY 9 -1.829 -4.962 0.582 97 1HA GLY 9 2HA GLY 9 -1.199 -3.406 2.978 98 2HA GLY 9 1HA GLY 9 -0.051 -4.707 2.672 99 H ILE 10 H ILE 10 -0.847 -1.499 1.916 100 HA ILE 10 HA ILE 10 0.965 -1.546 -0.445 101 HB ILE 10 HB ILE 10 -0.264 0.778 -0.701 102 1HG1 ILE 10 2HG1 ILE 10 -1.462 0.286 1.557 103 2HG1 ILE 10 1HG1 ILE 10 -2.423 0.928 0.227 104 1HG2 ILE 10 1HG2 ILE 10 -1.933 -0.344 -2.129 105 2HG2 ILE 10 2HG2 ILE 10 -1.570 -1.876 -1.333 106 3HG2 ILE 10 3HG2 ILE 10 -0.339 -1.078 -2.311 107 1HD1 ILE 10 1HD1 ILE 10 -2.262 -1.985 0.137 108 2HD1 ILE 10 2HD1 ILE 10 -3.684 -0.942 0.118 109 3HD1 ILE 10 3HD1 ILE 10 -2.955 -1.410 1.654 110 H GLY 11 H GLY 11 0.149 0.108 2.539 111 1HA GLY 11 2HA GLY 11 2.065 2.187 2.444 112 2HA GLY 11 1HA GLY 11 1.502 1.451 3.938 113 H LYS 12 H LYS 12 2.334 -1.142 3.476 114 HA LYS 12 HA LYS 12 5.139 -1.001 4.211 115 1HB LYS 12 2HB LYS 12 2.963 -2.984 3.956 116 2HB LYS 12 1HB LYS 12 4.575 -3.638 3.661 117 1HG LYS 12 2HG LYS 12 5.226 -2.351 5.843 118 2HG LYS 12 1HG LYS 12 3.491 -2.349 6.157 119 1HD LYS 12 2HD LYS 12 3.571 -4.498 6.824 120 2HD LYS 12 1HD LYS 12 4.299 -4.974 5.292 121 1HE LYS 12 2HE LYS 12 5.762 -3.969 7.760 122 2HE LYS 12 1HE LYS 12 5.872 -5.584 7.031 123 1HZ LYS 12 1HZ LYS 12 6.344 -3.998 4.923 124 2HZ LYS 12 2HZ LYS 12 7.566 -4.687 5.883 125 3HZ LYS 12 3HZ LYS 12 7.061 -3.089 6.162 126 H PHE 13 H PHE 13 3.591 -0.780 1.261 127 HA PHE 13 HA PHE 13 5.323 -2.356 -0.442 128 1HB PHE 13 2HB PHE 13 2.971 -1.450 -0.860 129 2HB PHE 13 1HB PHE 13 3.723 0.119 -1.101 130 HD1 PHE 13 HD1 PHE 13 4.080 0.716 -3.302 131 HD2 PHE 13 HD2 PHE 13 4.391 -3.417 -2.177 132 HE1 PHE 13 HE1 PHE 13 4.644 0.120 -5.646 133 HE2 PHE 13 HE2 PHE 13 4.955 -4.014 -4.519 134 HZ PHE 13 HZ PHE 13 5.083 -2.244 -6.251 135 H LEU 14 H LEU 14 5.032 1.060 0.293 136 HA LEU 14 HA LEU 14 7.131 2.116 -1.222 137 1HB LEU 14 2HB LEU 14 5.791 2.777 1.360 138 2HB LEU 14 1HB LEU 14 7.255 3.671 0.960 139 HG LEU 14 HG LEU 14 5.411 4.935 0.086 140 1HD1 LEU 14 1HD1 LEU 14 6.433 5.321 -1.887 141 2HD1 LEU 14 2HD1 LEU 14 6.002 3.724 -2.499 142 3HD1 LEU 14 3HD1 LEU 14 7.457 3.932 -1.525 143 1HD2 LEU 14 1HD2 LEU 14 3.591 4.039 -1.074 144 2HD2 LEU 14 2HD2 LEU 14 3.944 2.758 0.085 145 3HD2 LEU 14 3HD2 LEU 14 4.490 2.611 -1.586 146 H HIS 15 H HIS 15 7.343 0.066 1.547 147 HA HIS 15 HA HIS 15 9.947 0.723 2.500 148 1HB HIS 15 2HB HIS 15 8.046 -1.536 2.586 149 2HB HIS 15 1HB HIS 15 9.727 -1.986 2.850 150 HD1 HIS 15 HD1 HIS 15 10.754 0.415 4.426 151 HD2 HIS 15 HD2 HIS 15 7.063 -1.371 5.174 152 HE1 HIS 15 HE1 HIS 15 10.142 1.005 6.812 153 H SER 16 H SER 16 8.823 -1.030 -0.269 154 HA SER 16 HA SER 16 11.339 -2.279 -0.980 155 1HB SER 16 2HB SER 16 9.160 -3.105 -1.744 156 2HB SER 16 1HB SER 16 8.840 -1.567 -2.543 157 HG SER 16 HG SER 16 10.495 -1.988 -3.966 158 H ALA 17 H ALA 17 9.693 0.704 -1.777 159 HA ALA 17 HA ALA 17 11.748 1.581 -3.677 160 1HB ALA 17 1HB ALA 17 10.315 3.742 -3.411 161 2HB ALA 17 2HB ALA 17 9.248 2.730 -2.436 162 3HB ALA 17 3HB ALA 17 9.545 2.326 -4.127 163 H LYS 18 H LYS 18 11.342 1.571 -0.303 164 HA LYS 18 HA LYS 18 12.878 3.999 0.255 165 1HB LYS 18 2HB LYS 18 11.131 2.289 1.605 166 2HB LYS 18 1HB LYS 18 12.693 1.979 2.366 167 1HG LYS 18 2HG LYS 18 12.415 4.808 1.974 168 2HG LYS 18 1HG LYS 18 10.964 4.206 2.778 169 1HD LYS 18 2HD LYS 18 12.109 4.081 4.706 170 2HD LYS 18 1HD LYS 18 13.182 2.890 3.968 171 1HE LYS 18 2HE LYS 18 14.006 5.372 2.917 172 2HE LYS 18 1HE LYS 18 13.753 5.647 4.651 173 1HZ LYS 18 1HZ LYS 18 15.969 4.582 3.791 174 2HZ LYS 18 2HZ LYS 18 15.044 3.158 3.788 175 3HZ LYS 18 3HZ LYS 18 15.251 4.036 5.227 176 H LYS 19 H LYS 19 13.545 0.808 -0.678 177 HA LYS 19 HA LYS 19 16.197 0.607 0.572 178 1HB LYS 19 2HB LYS 19 15.073 -1.444 0.338 179 2HB LYS 19 1HB LYS 19 14.424 -1.015 -1.242 180 1HG LYS 19 2HG LYS 19 16.082 -2.584 -1.770 181 2HG LYS 19 1HG LYS 19 16.926 -1.058 -2.010 182 1HD LYS 19 2HD LYS 19 18.310 -2.618 -0.706 183 2HD LYS 19 1HD LYS 19 17.857 -1.224 0.277 184 1HE LYS 19 2HE LYS 19 15.813 -3.254 0.502 185 2HE LYS 19 1HE LYS 19 17.400 -3.949 0.891 186 1HZ LYS 19 1HZ LYS 19 16.428 -1.345 1.935 187 2HZ LYS 19 2HZ LYS 19 17.845 -2.165 2.388 188 3HZ LYS 19 3HZ LYS 19 16.323 -2.801 2.797 189 H PHE 20 H PHE 20 14.829 2.046 -2.182 190 HA PHE 20 HA PHE 20 17.517 2.244 -3.503 191 1HB PHE 20 2HB PHE 20 14.789 2.376 -4.822 192 2HB PHE 20 1HB PHE 20 16.353 2.162 -5.609 193 HD1 PHE 20 HD1 PHE 20 13.496 0.445 -4.740 194 HD2 PHE 20 HD2 PHE 20 17.765 0.112 -4.397 195 HE1 PHE 20 HE1 PHE 20 13.286 -2.013 -4.500 196 HE2 PHE 20 HE2 PHE 20 17.554 -2.347 -4.161 197 HZ PHE 20 HZ PHE 20 15.315 -3.409 -4.212 198 1HN NH2 21 1HN NH2 21 17.098 4.199 -1.630 199 2HN NH2 21 2HN NH2 21 16.592 5.657 -2.338 Start of MODEL 7 1 1H LYS 1 1H LYS 1 -7.232 -7.832 -4.231 2 2H LYS 1 2H LYS 1 -7.897 -6.648 -3.211 3 3H LYS 1 3H LYS 1 -7.547 -6.279 -4.832 4 HA LYS 1 HA LYS 1 -9.202 -8.257 -5.290 5 1HB LYS 1 2HB LYS 1 -9.354 -7.540 -2.434 6 2HB LYS 1 1HB LYS 1 -10.923 -7.601 -3.238 7 1HG LYS 1 2HG LYS 1 -10.869 -9.846 -3.118 8 2HG LYS 1 1HG LYS 1 -9.443 -9.844 -4.155 9 1HD LYS 1 2HD LYS 1 -8.898 -11.005 -2.089 10 2HD LYS 1 1HD LYS 1 -8.029 -9.470 -2.121 11 1HE LYS 1 2HE LYS 1 -9.172 -8.660 -0.321 12 2HE LYS 1 1HE LYS 1 -10.716 -9.310 -0.903 13 1HZ LYS 1 1HZ LYS 1 -8.511 -10.855 0.356 14 2HZ LYS 1 2HZ LYS 1 -9.906 -11.546 -0.322 15 3HZ LYS 1 3HZ LYS 1 -10.030 -10.535 1.038 16 H TRP 2 H TRP 2 -10.379 -5.502 -3.357 17 HA TRP 2 HA TRP 2 -11.647 -4.419 -5.832 18 1HB TRP 2 2HB TRP 2 -12.777 -5.020 -3.523 19 2HB TRP 2 1HB TRP 2 -12.155 -3.443 -3.036 20 HD1 TRP 2 HD1 TRP 2 -13.772 -1.538 -3.472 21 HE1 TRP 2 HE1 TRP 2 -15.670 -1.066 -5.154 22 HE3 TRP 2 HE3 TRP 2 -13.547 -5.799 -6.273 23 HZ2 TRP 2 HZ2 TRP 2 -16.925 -2.332 -7.392 24 HZ3 TRP 2 HZ3 TRP 2 -15.101 -6.141 -8.171 25 HH2 TRP 2 HH2 TRP 2 -16.790 -4.414 -8.735 26 H LYS 3 H LYS 3 -11.873 -1.858 -5.587 27 HA LYS 3 HA LYS 3 -9.308 -0.700 -5.962 28 1HB LYS 3 2HB LYS 3 -12.127 0.133 -5.713 29 2HB LYS 3 1HB LYS 3 -10.945 1.398 -5.374 30 1HG LYS 3 2HG LYS 3 -11.013 1.662 -7.646 31 2HG LYS 3 1HG LYS 3 -9.844 0.341 -7.604 32 1HD LYS 3 2HD LYS 3 -11.267 -0.973 -8.745 33 2HD LYS 3 1HD LYS 3 -12.474 -0.783 -7.473 34 1HE LYS 3 2HE LYS 3 -13.637 0.153 -9.261 35 2HE LYS 3 1HE LYS 3 -12.794 1.601 -8.674 36 1HZ LYS 3 1HZ LYS 3 -11.296 -0.160 -10.446 37 2HZ LYS 3 2HZ LYS 3 -11.297 1.537 -10.349 38 3HZ LYS 3 3HZ LYS 3 -12.550 0.728 -11.164 39 H LEU 4 H LEU 4 -11.541 0.160 -3.368 40 HA LEU 4 HA LEU 4 -9.622 1.439 -1.710 41 1HB LEU 4 2HB LEU 4 -11.398 1.426 -0.089 42 2HB LEU 4 1HB LEU 4 -12.165 1.540 -1.673 43 HG LEU 4 HG LEU 4 -11.909 -1.194 -1.289 44 1HD1 LEU 4 1HD1 LEU 4 -12.117 -1.737 0.905 45 2HD1 LEU 4 2HD1 LEU 4 -13.255 -0.425 1.209 46 3HD1 LEU 4 3HD1 LEU 4 -11.520 -0.108 1.217 47 1HD2 LEU 4 1HD2 LEU 4 -14.368 -1.102 -0.953 48 2HD2 LEU 4 2HD2 LEU 4 -13.847 -0.015 -2.242 49 3HD2 LEU 4 3HD2 LEU 4 -14.250 0.632 -0.650 50 H PHE 5 H PHE 5 -10.028 -1.873 -2.353 51 HA PHE 5 HA PHE 5 -9.032 -2.875 0.215 52 1HB PHE 5 2HB PHE 5 -9.945 -3.883 -2.429 53 2HB PHE 5 1HB PHE 5 -8.859 -4.924 -1.524 54 HD1 PHE 5 HD1 PHE 5 -10.657 -2.920 0.788 55 HD2 PHE 5 HD2 PHE 5 -11.095 -6.352 -1.764 56 HE1 PHE 5 HE1 PHE 5 -12.559 -3.701 2.161 57 HE2 PHE 5 HE2 PHE 5 -13.002 -7.127 -0.386 58 HZ PHE 5 HZ PHE 5 -13.734 -5.802 1.577 59 H LYS 6 H LYS 6 -7.793 -2.045 -2.917 60 HA LYS 6 HA LYS 6 -5.226 -3.315 -2.721 61 1HB LYS 6 2HB LYS 6 -6.722 -1.763 -4.536 62 2HB LYS 6 1HB LYS 6 -5.239 -0.850 -4.249 63 1HG LYS 6 2HG LYS 6 -3.961 -3.008 -4.646 64 2HG LYS 6 1HG LYS 6 -5.479 -3.714 -5.201 65 1HD LYS 6 2HD LYS 6 -4.928 -1.109 -6.423 66 2HD LYS 6 1HD LYS 6 -3.685 -2.308 -6.781 67 1HE LYS 6 2HE LYS 6 -6.112 -3.703 -7.056 68 2HE LYS 6 1HE LYS 6 -6.386 -2.132 -7.837 69 1HZ LYS 6 1HZ LYS 6 -4.600 -2.412 -9.244 70 2HZ LYS 6 2HZ LYS 6 -5.194 -4.003 -9.153 71 3HZ LYS 6 3HZ LYS 6 -3.835 -3.547 -8.241 72 H LYS 7 H LYS 7 -6.532 -0.758 -0.960 73 HA LYS 7 HA LYS 7 -3.841 0.438 -0.424 74 1HB LYS 7 2HB LYS 7 -5.718 1.884 -1.254 75 2HB LYS 7 1HB LYS 7 -6.627 1.469 0.200 76 1HG LYS 7 2HG LYS 7 -5.375 2.833 1.525 77 2HG LYS 7 1HG LYS 7 -3.874 2.419 0.695 78 1HD LYS 7 2HD LYS 7 -5.310 3.810 -1.235 79 2HD LYS 7 1HD LYS 7 -5.675 4.683 0.253 80 1HE LYS 7 2HE LYS 7 -3.088 4.528 0.682 81 2HE LYS 7 1HE LYS 7 -3.004 4.247 -1.069 82 1HZ LYS 7 1HZ LYS 7 -3.711 6.316 -1.527 83 2HZ LYS 7 2HZ LYS 7 -3.186 6.682 0.047 84 3HZ LYS 7 3HZ LYS 7 -4.825 6.343 -0.248 85 H ILE 8 H ILE 8 -5.913 -1.852 0.793 86 HA ILE 8 HA ILE 8 -6.259 -1.394 3.531 87 HB ILE 8 HB ILE 8 -5.587 -3.819 1.859 88 1HG1 ILE 8 2HG1 ILE 8 -8.100 -3.179 3.414 89 2HG1 ILE 8 1HG1 ILE 8 -7.833 -2.564 1.782 90 1HG2 ILE 8 1HG2 ILE 8 -4.830 -4.722 3.830 91 2HG2 ILE 8 2HG2 ILE 8 -6.557 -4.945 4.105 92 3HG2 ILE 8 3HG2 ILE 8 -5.720 -3.570 4.823 93 1HD1 ILE 8 1HD1 ILE 8 -7.885 -4.694 0.826 94 2HD1 ILE 8 2HD1 ILE 8 -9.087 -4.849 2.107 95 3HD1 ILE 8 3HD1 ILE 8 -7.463 -5.494 2.343 96 H GLY 9 H GLY 9 -3.314 -1.949 1.751 97 1HA GLY 9 2HA GLY 9 -1.691 -1.257 4.065 98 2HA GLY 9 1HA GLY 9 -1.538 -2.960 3.628 99 H ILE 10 H ILE 10 -0.764 0.297 2.701 100 HA ILE 10 HA ILE 10 0.695 -0.741 0.312 101 HB ILE 10 HB ILE 10 0.613 2.013 0.115 102 1HG1 ILE 10 2HG1 ILE 10 -1.922 2.431 0.375 103 2HG1 ILE 10 1HG1 ILE 10 -1.925 1.037 1.449 104 1HG2 ILE 10 1HG2 ILE 10 -0.140 1.326 -1.869 105 2HG2 ILE 10 2HG2 ILE 10 -1.691 0.896 -1.148 106 3HG2 ILE 10 3HG2 ILE 10 -0.385 -0.287 -1.199 107 1HD1 ILE 10 1HD1 ILE 10 0.057 3.271 1.847 108 2HD1 ILE 10 2HD1 ILE 10 -0.532 2.100 3.026 109 3HD1 ILE 10 3HD1 ILE 10 -1.582 3.405 2.482 110 H GLY 11 H GLY 11 0.909 0.979 3.273 111 1HA GLY 11 2HA GLY 11 3.312 2.351 3.149 112 2HA GLY 11 1HA GLY 11 2.807 1.483 4.590 113 H LYS 12 H LYS 12 2.873 -1.094 3.679 114 HA LYS 12 HA LYS 12 5.706 -1.707 3.797 115 1HB LYS 12 2HB LYS 12 3.678 -3.003 4.716 116 2HB LYS 12 1HB LYS 12 3.443 -3.571 3.063 117 1HG LYS 12 2HG LYS 12 4.787 -5.251 4.027 118 2HG LYS 12 1HG LYS 12 5.949 -4.243 3.164 119 1HD LYS 12 2HD LYS 12 6.256 -2.953 5.343 120 2HD LYS 12 1HD LYS 12 5.350 -4.247 6.128 121 1HE LYS 12 2HE LYS 12 7.617 -5.064 4.357 122 2HE LYS 12 1HE LYS 12 8.019 -4.356 5.935 123 1HZ LYS 12 1HZ LYS 12 7.628 -6.790 6.022 124 2HZ LYS 12 2HZ LYS 12 6.021 -6.518 5.540 125 3HZ LYS 12 3HZ LYS 12 6.582 -5.906 7.022 126 H PHE 13 H PHE 13 3.451 -1.133 1.293 127 HA PHE 13 HA PHE 13 4.733 -2.618 -0.836 128 1HB PHE 13 2HB PHE 13 2.325 -1.601 -0.539 129 2HB PHE 13 1HB PHE 13 3.069 -0.145 -1.195 130 HD1 PHE 13 HD1 PHE 13 3.147 -3.835 -1.888 131 HD2 PHE 13 HD2 PHE 13 2.866 0.139 -3.493 132 HE1 PHE 13 HE1 PHE 13 2.961 -4.775 -4.177 133 HE2 PHE 13 HE2 PHE 13 2.679 -0.799 -5.783 134 HZ PHE 13 HZ PHE 13 2.728 -3.257 -6.123 135 H LEU 14 H LEU 14 4.552 0.818 -0.082 136 HA LEU 14 HA LEU 14 6.628 1.568 -1.964 137 1HB LEU 14 2HB LEU 14 4.947 2.830 0.162 138 2HB LEU 14 1HB LEU 14 6.374 3.711 -0.385 139 HG LEU 14 HG LEU 14 4.464 4.382 -1.740 140 1HD1 LEU 14 1HD1 LEU 14 5.772 4.428 -3.579 141 2HD1 LEU 14 2HD1 LEU 14 5.649 2.680 -3.780 142 3HD1 LEU 14 3HD1 LEU 14 6.881 3.360 -2.719 143 1HD2 LEU 14 1HD2 LEU 14 2.888 2.932 -2.503 144 2HD2 LEU 14 2HD2 LEU 14 3.587 1.795 -1.351 145 3HD2 LEU 14 3HD2 LEU 14 4.097 1.766 -3.039 146 H HIS 15 H HIS 15 6.648 0.244 1.167 147 HA HIS 15 HA HIS 15 8.968 1.458 2.307 148 1HB HIS 15 2HB HIS 15 7.189 -0.808 2.725 149 2HB HIS 15 1HB HIS 15 8.853 -1.214 3.146 150 HD1 HIS 15 HD1 HIS 15 9.600 1.765 4.044 151 HD2 HIS 15 HD2 HIS 15 6.357 -0.465 5.417 152 HE1 HIS 15 HE1 HIS 15 8.958 2.742 6.292 153 H SER 16 H SER 16 8.576 -0.768 -0.279 154 HA SER 16 HA SER 16 11.246 -1.933 -0.145 155 1HB SER 16 2HB SER 16 9.367 -3.121 -1.151 156 2HB SER 16 1HB SER 16 9.103 -1.796 -2.281 157 HG SER 16 HG SER 16 11.625 -3.018 -2.147 158 H ALA 17 H ALA 17 9.723 0.804 -1.638 159 HA ALA 17 HA ALA 17 11.831 1.449 -3.517 160 1HB ALA 17 1HB ALA 17 10.015 2.659 -4.147 161 2HB ALA 17 2HB ALA 17 10.437 3.782 -2.855 162 3HB ALA 17 3HB ALA 17 9.277 2.488 -2.554 163 H LYS 18 H LYS 18 11.541 1.725 -0.131 164 HA LYS 18 HA LYS 18 13.245 4.070 0.210 165 1HB LYS 18 2HB LYS 18 11.507 2.484 1.734 166 2HB LYS 18 1HB LYS 18 13.096 2.223 2.454 167 1HG LYS 18 2HG LYS 18 12.643 4.156 3.573 168 2HG LYS 18 1HG LYS 18 13.144 4.926 2.065 169 1HD LYS 18 2HD LYS 18 10.922 5.243 1.346 170 2HD LYS 18 1HD LYS 18 10.291 4.049 2.478 171 1HE LYS 18 2HE LYS 18 10.679 5.509 4.361 172 2HE LYS 18 1HE LYS 18 11.583 6.656 3.351 173 1HZ LYS 18 1HZ LYS 18 9.345 7.437 3.514 174 2HZ LYS 18 2HZ LYS 18 8.718 5.915 3.096 175 3HZ LYS 18 3HZ LYS 18 9.562 6.834 1.944 176 H LYS 19 H LYS 19 13.739 0.781 -0.497 177 HA LYS 19 HA LYS 19 16.438 0.576 0.657 178 1HB LYS 19 2HB LYS 19 15.293 -1.453 0.666 179 2HB LYS 19 1HB LYS 19 14.482 -1.112 -0.860 180 1HG LYS 19 2HG LYS 19 16.509 -1.539 -2.109 181 2HG LYS 19 1HG LYS 19 17.447 -1.684 -0.619 182 1HD LYS 19 2HD LYS 19 17.046 -3.920 -0.893 183 2HD LYS 19 1HD LYS 19 15.498 -3.522 -0.147 184 1HE LYS 19 2HE LYS 19 14.655 -4.507 -2.050 185 2HE LYS 19 1HE LYS 19 14.967 -2.909 -2.758 186 1HZ LYS 19 1HZ LYS 19 17.281 -3.702 -3.184 187 2HZ LYS 19 2HZ LYS 19 16.092 -4.494 -4.103 188 3HZ LYS 19 3HZ LYS 19 16.776 -5.262 -2.750 189 H PHE 20 H PHE 20 15.097 1.970 -2.088 190 HA PHE 20 HA PHE 20 16.718 1.341 -4.258 191 1HB PHE 20 2HB PHE 20 16.129 3.676 -4.923 192 2HB PHE 20 1HB PHE 20 14.764 2.759 -4.322 193 HD1 PHE 20 HD1 PHE 20 16.810 3.467 -1.518 194 HD2 PHE 20 HD2 PHE 20 14.044 5.333 -4.232 195 HE1 PHE 20 HE1 PHE 20 16.358 5.230 0.150 196 HE2 PHE 20 HE2 PHE 20 13.596 7.099 -2.553 197 HZ PHE 20 HZ PHE 20 14.753 7.047 -0.361 198 1HN NH2 21 1HN NH2 21 18.208 3.512 -5.088 199 2HN NH2 21 2HN NH2 21 19.534 3.776 -4.063 Start of MODEL 8 1 1H LYS 1 1H LYS 1 -9.667 -16.016 0.181 2 2H LYS 1 2H LYS 1 -7.988 -16.002 -0.078 3 3H LYS 1 3H LYS 1 -8.821 -17.478 0.040 4 HA LYS 1 HA LYS 1 -8.162 -16.510 -2.295 5 1HB LYS 1 2HB LYS 1 -10.218 -17.752 -3.094 6 2HB LYS 1 1HB LYS 1 -9.273 -18.621 -1.882 7 1HG LYS 1 2HG LYS 1 -10.993 -18.613 -0.429 8 2HG LYS 1 1HG LYS 1 -11.229 -16.877 -0.627 9 1HD LYS 1 2HD LYS 1 -12.958 -17.175 -2.053 10 2HD LYS 1 1HD LYS 1 -12.083 -18.401 -2.973 11 1HE LYS 1 2HE LYS 1 -12.713 -20.137 -1.429 12 2HE LYS 1 1HE LYS 1 -13.358 -18.953 -0.275 13 1HZ LYS 1 1HZ LYS 1 -14.480 -19.875 -2.806 14 2HZ LYS 1 2HZ LYS 1 -14.670 -18.226 -2.444 15 3HZ LYS 1 3HZ LYS 1 -15.271 -19.407 -1.381 16 H TRP 2 H TRP 2 -9.177 -14.195 -0.654 17 HA TRP 2 HA TRP 2 -11.200 -13.123 -2.596 18 1HB TRP 2 2HB TRP 2 -11.985 -13.426 -0.267 19 2HB TRP 2 1HB TRP 2 -10.651 -12.429 0.309 20 HD1 TRP 2 HD1 TRP 2 -11.376 -10.064 0.795 21 HE1 TRP 2 HE1 TRP 2 -13.066 -8.396 -0.195 22 HE3 TRP 2 HE3 TRP 2 -13.384 -12.942 -2.918 23 HZ2 TRP 2 HZ2 TRP 2 -15.015 -8.291 -2.279 24 HZ3 TRP 2 HZ3 TRP 2 -15.162 -12.032 -4.386 25 HH2 TRP 2 HH2 TRP 2 -15.981 -9.711 -4.071 26 H LYS 3 H LYS 3 -11.019 -10.646 -2.754 27 HA LYS 3 HA LYS 3 -8.379 -9.937 -3.644 28 1HB LYS 3 2HB LYS 3 -10.663 -8.058 -3.015 29 2HB LYS 3 1HB LYS 3 -9.445 -7.900 -4.279 30 1HG LYS 3 2HG LYS 3 -10.629 -10.380 -4.778 31 2HG LYS 3 1HG LYS 3 -11.979 -9.335 -4.338 32 1HD LYS 3 2HD LYS 3 -11.049 -7.630 -5.979 33 2HD LYS 3 1HD LYS 3 -9.940 -8.886 -6.531 34 1HE LYS 3 2HE LYS 3 -11.674 -9.306 -8.005 35 2HE LYS 3 1HE LYS 3 -12.275 -10.268 -6.643 36 1HZ LYS 3 1HZ LYS 3 -13.431 -7.977 -7.760 37 2HZ LYS 3 2HZ LYS 3 -12.913 -7.568 -6.195 38 3HZ LYS 3 3HZ LYS 3 -13.975 -8.874 -6.428 39 H LEU 4 H LEU 4 -9.489 -10.160 -0.493 40 HA LEU 4 HA LEU 4 -8.616 -7.781 0.759 41 1HB LEU 4 2HB LEU 4 -8.681 -9.064 2.749 42 2HB LEU 4 1HB LEU 4 -9.803 -9.895 1.686 43 HG LEU 4 HG LEU 4 -7.153 -10.946 1.258 44 1HD1 LEU 4 1HD1 LEU 4 -7.715 -10.183 3.980 45 2HD1 LEU 4 2HD1 LEU 4 -6.280 -10.971 3.330 46 3HD1 LEU 4 3HD1 LEU 4 -7.654 -11.942 3.853 47 1HD2 LEU 4 1HD2 LEU 4 -9.880 -11.862 1.987 48 2HD2 LEU 4 2HD2 LEU 4 -8.552 -12.946 2.405 49 3HD2 LEU 4 3HD2 LEU 4 -8.794 -12.453 0.729 50 H PHE 5 H PHE 5 -6.826 -10.294 -0.750 51 HA PHE 5 HA PHE 5 -4.283 -9.683 0.562 52 1HB PHE 5 2HB PHE 5 -5.454 -11.628 -1.248 53 2HB PHE 5 1HB PHE 5 -3.856 -11.126 -1.798 54 HD1 PHE 5 HD1 PHE 5 -5.304 -11.480 1.642 55 HD2 PHE 5 HD2 PHE 5 -2.322 -12.776 -1.163 56 HE1 PHE 5 HE1 PHE 5 -4.238 -12.854 3.409 57 HE2 PHE 5 HE2 PHE 5 -1.257 -14.153 0.602 58 HZ PHE 5 HZ PHE 5 -2.215 -14.191 2.890 59 H LYS 6 H LYS 6 -6.038 -8.610 -2.202 60 HA LYS 6 HA LYS 6 -3.854 -7.506 -3.725 61 1HB LYS 6 2HB LYS 6 -6.666 -7.806 -3.877 62 2HB LYS 6 1HB LYS 6 -6.352 -6.076 -4.008 63 1HG LYS 6 2HG LYS 6 -4.460 -6.858 -5.676 64 2HG LYS 6 1HG LYS 6 -5.464 -8.303 -5.810 65 1HD LYS 6 2HD LYS 6 -6.470 -7.039 -7.447 66 2HD LYS 6 1HD LYS 6 -7.388 -6.446 -6.061 67 1HE LYS 6 2HE LYS 6 -5.541 -4.654 -5.823 68 2HE LYS 6 1HE LYS 6 -5.065 -5.119 -7.467 69 1HZ LYS 6 1HZ LYS 6 -6.751 -3.342 -7.449 70 2HZ LYS 6 2HZ LYS 6 -7.827 -4.386 -6.648 71 3HZ LYS 6 3HZ LYS 6 -7.302 -4.745 -8.223 72 H LYS 7 H LYS 7 -5.420 -6.585 -0.838 73 HA LYS 7 HA LYS 7 -3.942 -3.988 -0.816 74 1HB LYS 7 2HB LYS 7 -6.806 -4.496 -0.911 75 2HB LYS 7 1HB LYS 7 -6.377 -3.600 0.546 76 1HG LYS 7 2HG LYS 7 -6.726 -1.901 -1.044 77 2HG LYS 7 1HG LYS 7 -4.974 -2.105 -1.055 78 1HD LYS 7 2HD LYS 7 -5.695 -3.958 -2.913 79 2HD LYS 7 1HD LYS 7 -6.967 -2.757 -3.147 80 1HE LYS 7 2HE LYS 7 -3.979 -2.180 -3.180 81 2HE LYS 7 1HE LYS 7 -5.041 -2.235 -4.601 82 1HZ LYS 7 1HZ LYS 7 -6.387 -0.639 -2.868 83 2HZ LYS 7 2HZ LYS 7 -5.438 -0.090 -4.164 84 3HZ LYS 7 3HZ LYS 7 -4.777 -0.179 -2.603 85 H ILE 8 H ILE 8 -3.507 -6.677 0.461 86 HA ILE 8 HA ILE 8 -4.298 -6.659 3.214 87 HB ILE 8 HB ILE 8 -3.196 -8.427 1.540 88 1HG1 ILE 8 2HG1 ILE 8 -2.370 -9.643 3.716 89 2HG1 ILE 8 1HG1 ILE 8 -3.071 -8.250 4.538 90 1HG2 ILE 8 1HG2 ILE 8 -1.019 -7.404 1.325 91 2HG2 ILE 8 2HG2 ILE 8 -0.833 -8.881 2.269 92 3HG2 ILE 8 3HG2 ILE 8 -0.837 -7.313 3.078 93 1HD1 ILE 8 1HD1 ILE 8 -4.837 -9.328 2.470 94 2HD1 ILE 8 2HD1 ILE 8 -5.181 -8.974 4.163 95 3HD1 ILE 8 3HD1 ILE 8 -4.455 -10.517 3.716 96 H GLY 9 H GLY 9 -1.278 -5.611 1.642 97 1HA GLY 9 2HA GLY 9 -0.852 -3.676 3.848 98 2HA GLY 9 1HA GLY 9 0.408 -4.883 3.595 99 H ILE 10 H ILE 10 -0.919 -1.916 2.473 100 HA ILE 10 HA ILE 10 0.690 -1.926 0.001 101 HB ILE 10 HB ILE 10 -0.481 0.318 -0.215 102 1HG1 ILE 10 2HG1 ILE 10 -2.183 -0.732 2.052 103 2HG1 ILE 10 1HG1 ILE 10 -0.961 0.524 2.257 104 1HG2 ILE 10 1HG2 ILE 10 -2.634 -0.724 -0.827 105 2HG2 ILE 10 2HG2 ILE 10 -2.180 -2.166 0.081 106 3HG2 ILE 10 3HG2 ILE 10 -1.272 -1.710 -1.361 107 1HD1 ILE 10 1HD1 ILE 10 -3.467 1.178 1.761 108 2HD1 ILE 10 2HD1 ILE 10 -3.010 0.832 0.094 109 3HD1 ILE 10 3HD1 ILE 10 -2.152 2.075 1.004 110 H GLY 11 H GLY 11 0.429 -0.286 3.073 111 1HA GLY 11 2HA GLY 11 2.321 1.763 2.735 112 2HA GLY 11 1HA GLY 11 2.012 0.978 4.275 113 H LYS 12 H LYS 12 2.776 -1.584 3.656 114 HA LYS 12 HA LYS 12 5.659 -1.434 3.904 115 1HB LYS 12 2HB LYS 12 5.475 -3.829 4.146 116 2HB LYS 12 1HB LYS 12 4.043 -3.138 4.909 117 1HG LYS 12 2HG LYS 12 2.866 -4.553 3.588 118 2HG LYS 12 1HG LYS 12 3.238 -3.425 2.283 119 1HD LYS 12 2HD LYS 12 4.014 -5.442 1.396 120 2HD LYS 12 1HD LYS 12 5.481 -4.784 2.119 121 1HE LYS 12 2HE LYS 12 5.553 -6.887 3.087 122 2HE LYS 12 1HE LYS 12 4.474 -6.115 4.264 123 1HZ LYS 12 1HZ LYS 12 3.557 -7.468 1.783 124 2HZ LYS 12 2HZ LYS 12 2.576 -6.824 3.011 125 3HZ LYS 12 3HZ LYS 12 3.542 -8.186 3.319 126 H PHE 13 H PHE 13 3.623 -1.209 1.263 127 HA PHE 13 HA PHE 13 5.206 -2.684 -0.693 128 1HB PHE 13 2HB PHE 13 2.651 -1.987 -0.534 129 2HB PHE 13 1HB PHE 13 3.234 -0.538 -1.350 130 HD1 PHE 13 HD1 PHE 13 1.595 -3.343 -2.105 131 HD2 PHE 13 HD2 PHE 13 5.319 -1.462 -3.113 132 HE1 PHE 13 HE1 PHE 13 1.632 -4.575 -4.258 133 HE2 PHE 13 HE2 PHE 13 5.360 -2.694 -5.267 134 HZ PHE 13 HZ PHE 13 3.515 -4.250 -5.839 135 H LEU 14 H LEU 14 4.514 0.726 -0.086 136 HA LEU 14 HA LEU 14 6.519 1.664 -1.961 137 1HB LEU 14 2HB LEU 14 4.603 2.794 0.022 138 2HB LEU 14 1HB LEU 14 5.955 3.823 -0.445 139 HG LEU 14 HG LEU 14 4.194 4.333 -1.981 140 1HD1 LEU 14 1HD1 LEU 14 5.563 2.339 -3.704 141 2HD1 LEU 14 2HD1 LEU 14 6.612 3.472 -2.851 142 3HD1 LEU 14 3HD1 LEU 14 5.358 4.074 -3.937 143 1HD2 LEU 14 1HD2 LEU 14 2.552 2.772 -2.067 144 2HD2 LEU 14 2HD2 LEU 14 3.665 1.456 -1.692 145 3HD2 LEU 14 3HD2 LEU 14 3.513 2.037 -3.350 146 H HIS 15 H HIS 15 6.507 0.768 1.365 147 HA HIS 15 HA HIS 15 8.755 2.227 2.325 148 1HB HIS 15 2HB HIS 15 7.328 -0.323 2.968 149 2HB HIS 15 1HB HIS 15 8.880 -0.026 3.753 150 HD1 HIS 15 HD1 HIS 15 8.550 3.112 3.948 151 HD2 HIS 15 HD2 HIS 15 5.720 0.319 5.199 152 HE1 HIS 15 HE1 HIS 15 7.109 4.279 5.672 153 H SER 16 H SER 16 8.509 -0.252 0.005 154 HA SER 16 HA SER 16 11.167 -1.387 0.281 155 1HB SER 16 2HB SER 16 9.035 -2.373 -0.773 156 2HB SER 16 1HB SER 16 9.379 -1.336 -2.154 157 HG SER 16 HG SER 16 10.280 -3.651 -1.951 158 H ALA 17 H ALA 17 9.715 1.282 -1.404 159 HA ALA 17 HA ALA 17 11.606 1.848 -3.404 160 1HB ALA 17 1HB ALA 17 9.476 3.022 -3.090 161 2HB ALA 17 2HB ALA 17 10.798 4.189 -3.100 162 3HB ALA 17 3HB ALA 17 10.060 3.706 -1.572 163 H LYS 18 H LYS 18 11.947 1.985 0.014 164 HA LYS 18 HA LYS 18 14.189 3.853 0.063 165 1HB LYS 18 2HB LYS 18 12.727 2.048 1.956 166 2HB LYS 18 1HB LYS 18 14.306 2.664 2.440 167 1HG LYS 18 2HG LYS 18 12.510 4.693 1.268 168 2HG LYS 18 1HG LYS 18 11.956 4.018 2.802 169 1HD LYS 18 2HD LYS 18 13.449 5.289 3.898 170 2HD LYS 18 1HD LYS 18 14.759 4.488 3.031 171 1HE LYS 18 2HE LYS 18 15.062 6.261 1.633 172 2HE LYS 18 1HE LYS 18 13.317 6.497 1.418 173 1HZ LYS 18 1HZ LYS 18 13.529 7.138 3.961 174 2HZ LYS 18 2HZ LYS 18 13.746 8.287 2.729 175 3HZ LYS 18 3HZ LYS 18 15.095 7.570 3.475 176 H LYS 19 H LYS 19 13.778 0.541 -0.644 177 HA LYS 19 HA LYS 19 16.519 -0.268 0.068 178 1HB LYS 19 2HB LYS 19 14.526 -1.756 -1.651 179 2HB LYS 19 1HB LYS 19 15.754 -2.426 -0.577 180 1HG LYS 19 2HG LYS 19 14.374 -1.048 1.250 181 2HG LYS 19 1HG LYS 19 13.074 -1.284 0.083 182 1HD LYS 19 2HD LYS 19 14.763 -3.453 1.359 183 2HD LYS 19 1HD LYS 19 13.055 -3.134 1.664 184 1HE LYS 19 2HE LYS 19 12.589 -4.589 -0.011 185 2HE LYS 19 1HE LYS 19 13.275 -3.401 -1.139 186 1HZ LYS 19 1HZ LYS 19 14.359 -5.724 -0.982 187 2HZ LYS 19 2HZ LYS 19 15.047 -5.133 0.456 188 3HZ LYS 19 3HZ LYS 19 15.358 -4.355 -1.022 189 H PHE 20 H PHE 20 15.148 1.499 -2.407 190 HA PHE 20 HA PHE 20 17.272 0.658 -4.352 191 1HB PHE 20 2HB PHE 20 14.592 1.910 -4.996 192 2HB PHE 20 1HB PHE 20 15.675 1.051 -6.092 193 HD1 PHE 20 HD1 PHE 20 12.682 0.726 -4.435 194 HD2 PHE 20 HD2 PHE 20 16.365 -1.407 -5.007 195 HE1 PHE 20 HE1 PHE 20 11.528 -1.405 -3.904 196 HE2 PHE 20 HE2 PHE 20 15.212 -3.540 -4.475 197 HZ PHE 20 HZ PHE 20 12.794 -3.539 -3.923 198 1HN NH2 21 1HN NH2 21 15.436 3.407 -2.959 199 2HN NH2 21 2HN NH2 21 16.498 4.615 -3.500 Start of MODEL 9 1 1H LYS 1 1H LYS 1 -5.577 8.944 0.760 2 2H LYS 1 2H LYS 1 -5.170 8.960 -0.889 3 3H LYS 1 3H LYS 1 -6.796 8.839 -0.414 4 HA LYS 1 HA LYS 1 -5.873 11.124 -1.203 5 1HB LYS 1 2HB LYS 1 -8.007 10.150 0.215 6 2HB LYS 1 1HB LYS 1 -7.353 11.332 1.348 7 1HG LYS 1 2HG LYS 1 -8.141 11.851 -1.534 8 2HG LYS 1 1HG LYS 1 -8.982 12.431 -0.097 9 1HD LYS 1 2HD LYS 1 -6.516 13.373 0.442 10 2HD LYS 1 1HD LYS 1 -6.443 13.385 -1.320 11 1HE LYS 1 2HE LYS 1 -7.911 15.123 -1.475 12 2HE LYS 1 1HE LYS 1 -8.968 14.453 -0.217 13 1HZ LYS 1 1HZ LYS 1 -7.470 15.178 1.471 14 2HZ LYS 1 2HZ LYS 1 -7.769 16.513 0.465 15 3HZ LYS 1 3HZ LYS 1 -6.308 15.656 0.331 16 H TRP 2 H TRP 2 -5.603 10.331 2.290 17 HA TRP 2 HA TRP 2 -3.461 12.416 2.503 18 1HB TRP 2 2HB TRP 2 -5.737 11.508 4.118 19 2HB TRP 2 1HB TRP 2 -4.251 11.664 5.055 20 HD1 TRP 2 HD1 TRP 2 -5.356 13.847 2.075 21 HE1 TRP 2 HE1 TRP 2 -5.480 16.297 2.866 22 HE3 TRP 2 HE3 TRP 2 -4.367 13.221 7.045 23 HZ2 TRP 2 HZ2 TRP 2 -5.193 17.794 5.284 24 HZ3 TRP 2 HZ3 TRP 2 -4.296 15.175 8.567 25 HH2 TRP 2 HH2 TRP 2 -4.707 17.459 7.695 26 H LYS 3 H LYS 3 -2.016 11.692 4.606 27 HA LYS 3 HA LYS 3 -0.479 9.422 3.737 28 1HB LYS 3 2HB LYS 3 0.911 10.009 5.575 29 2HB LYS 3 1HB LYS 3 0.175 11.532 5.075 30 1HG LYS 3 2HG LYS 3 -1.686 10.567 6.856 31 2HG LYS 3 1HG LYS 3 -0.173 10.010 7.573 32 1HD LYS 3 2HD LYS 3 0.189 12.703 6.654 33 2HD LYS 3 1HD LYS 3 -1.271 12.636 7.642 34 1HE LYS 3 2HE LYS 3 1.520 11.732 8.439 35 2HE LYS 3 1HE LYS 3 0.560 13.036 9.166 36 1HZ LYS 3 1HZ LYS 3 0.369 10.192 9.568 37 2HZ LYS 3 2HZ LYS 3 -1.128 10.914 9.218 38 3HZ LYS 3 3HZ LYS 3 -0.206 11.459 10.535 39 H LEU 4 H LEU 4 -3.407 9.547 5.396 40 HA LEU 4 HA LEU 4 -3.125 7.466 7.335 41 1HB LEU 4 2HB LEU 4 -5.047 8.808 7.491 42 2HB LEU 4 1HB LEU 4 -5.361 8.710 5.759 43 HG LEU 4 HG LEU 4 -6.035 6.374 5.969 44 1HD1 LEU 4 1HD1 LEU 4 -5.227 5.132 7.657 45 2HD1 LEU 4 2HD1 LEU 4 -6.216 6.056 8.788 46 3HD1 LEU 4 3HD1 LEU 4 -4.569 6.576 8.427 47 1HD2 LEU 4 1HD2 LEU 4 -7.288 8.337 7.888 48 2HD2 LEU 4 2HD2 LEU 4 -7.951 6.716 7.677 49 3HD2 LEU 4 3HD2 LEU 4 -7.873 7.822 6.306 50 H PHE 5 H PHE 5 -3.981 7.412 3.928 51 HA PHE 5 HA PHE 5 -4.615 4.633 3.728 52 1HB PHE 5 2HB PHE 5 -4.200 6.955 2.043 53 2HB PHE 5 1HB PHE 5 -3.491 5.522 1.296 54 HD1 PHE 5 HD1 PHE 5 -4.860 3.754 0.439 55 HD2 PHE 5 HD2 PHE 5 -6.616 6.952 2.705 56 HE1 PHE 5 HE1 PHE 5 -7.123 2.979 -0.219 57 HE2 PHE 5 HE2 PHE 5 -8.878 6.176 2.048 58 HZ PHE 5 HZ PHE 5 -9.130 4.189 0.586 59 H LYS 6 H LYS 6 -1.626 6.373 3.829 60 HA LYS 6 HA LYS 6 0.063 4.210 2.841 61 1HB LYS 6 2HB LYS 6 0.726 6.525 2.610 62 2HB LYS 6 1HB LYS 6 0.537 6.805 4.341 63 1HG LYS 6 2HG LYS 6 2.329 4.579 3.860 64 2HG LYS 6 1HG LYS 6 2.883 6.019 3.008 65 1HD LYS 6 2HD LYS 6 2.467 7.285 5.203 66 2HD LYS 6 1HD LYS 6 2.346 5.698 5.964 67 1HE LYS 6 2HE LYS 6 4.645 5.340 4.581 68 2HE LYS 6 1HE LYS 6 4.742 7.087 4.880 69 1HZ LYS 6 1HZ LYS 6 3.953 6.443 7.229 70 2HZ LYS 6 2HZ LYS 6 5.586 6.197 6.829 71 3HZ LYS 6 3HZ LYS 6 4.501 4.888 6.833 72 H LYS 7 H LYS 7 -1.717 4.531 5.625 73 HA LYS 7 HA LYS 7 0.274 3.031 7.281 74 1HB LYS 7 2HB LYS 7 -1.545 5.240 7.740 75 2HB LYS 7 1HB LYS 7 -1.903 3.914 8.847 76 1HG LYS 7 2HG LYS 7 0.890 4.053 8.811 77 2HG LYS 7 1HG LYS 7 0.367 5.737 8.840 78 1HD LYS 7 2HD LYS 7 0.445 5.159 11.122 79 2HD LYS 7 1HD LYS 7 -1.260 4.965 10.718 80 1HE LYS 7 2HE LYS 7 -0.878 2.924 11.772 81 2HE LYS 7 1HE LYS 7 -0.428 2.478 10.115 82 1HZ LYS 7 1HZ LYS 7 1.709 3.803 11.458 83 2HZ LYS 7 2HZ LYS 7 1.697 2.284 10.695 84 3HZ LYS 7 3HZ LYS 7 1.219 2.425 12.318 85 H ILE 8 H ILE 8 -2.504 2.682 5.414 86 HA ILE 8 HA ILE 8 -3.970 0.756 7.007 87 HB ILE 8 HB ILE 8 -3.996 1.964 4.301 88 1HG1 ILE 8 2HG1 ILE 8 -6.513 1.770 4.836 89 2HG1 ILE 8 1HG1 ILE 8 -6.002 1.183 6.419 90 1HG2 ILE 8 1HG2 ILE 8 -5.093 -0.822 4.778 91 2HG2 ILE 8 2HG2 ILE 8 -3.944 -0.326 3.536 92 3HG2 ILE 8 3HG2 ILE 8 -5.620 0.216 3.454 93 1HD1 ILE 8 1HD1 ILE 8 -5.920 3.373 7.000 94 2HD1 ILE 8 2HD1 ILE 8 -5.929 3.908 5.320 95 3HD1 ILE 8 3HD1 ILE 8 -4.416 3.414 6.080 96 H GLY 9 H GLY 9 -1.958 0.341 4.052 97 1HA GLY 9 2HA GLY 9 -0.630 -1.996 5.173 98 2HA GLY 9 1HA GLY 9 -1.837 -2.434 3.962 99 H ILE 10 H ILE 10 -1.535 -0.257 2.212 100 HA ILE 10 HA ILE 10 0.456 -1.055 0.453 101 HB ILE 10 HB ILE 10 0.222 1.420 -0.272 102 1HG1 ILE 10 2HG1 ILE 10 -2.127 1.400 1.592 103 2HG1 ILE 10 1HG1 ILE 10 -0.563 1.994 2.152 104 1HG2 ILE 10 1HG2 ILE 10 -2.458 0.147 -0.069 105 2HG2 ILE 10 2HG2 ILE 10 -1.179 -0.783 -0.852 106 3HG2 ILE 10 3HG2 ILE 10 -1.632 0.800 -1.484 107 1HD1 ILE 10 1HD1 ILE 10 -0.578 3.405 -0.038 108 2HD1 ILE 10 2HD1 ILE 10 -1.586 3.936 1.308 109 3HD1 ILE 10 3HD1 ILE 10 -2.310 3.075 -0.049 110 H GLY 11 H GLY 11 0.683 1.081 3.167 111 1HA GLY 11 2HA GLY 11 3.035 2.465 2.787 112 2HA GLY 11 1HA GLY 11 2.606 1.793 4.352 113 H LYS 12 H LYS 12 2.729 -0.903 3.700 114 HA LYS 12 HA LYS 12 5.543 -1.441 3.967 115 1HB LYS 12 2HB LYS 12 4.824 -3.675 4.236 116 2HB LYS 12 1HB LYS 12 3.417 -2.743 4.747 117 1HG LYS 12 2HG LYS 12 2.435 -2.984 2.495 118 2HG LYS 12 1HG LYS 12 3.846 -3.899 1.973 119 1HD LYS 12 2HD LYS 12 3.359 -5.599 3.725 120 2HD LYS 12 1HD LYS 12 1.899 -4.705 4.152 121 1HE LYS 12 2HE LYS 12 1.231 -4.928 1.670 122 2HE LYS 12 1HE LYS 12 2.506 -6.160 1.570 123 1HZ LYS 12 1HZ LYS 12 0.731 -7.418 2.264 124 2HZ LYS 12 2HZ LYS 12 0.043 -6.162 3.179 125 3HZ LYS 12 3HZ LYS 12 1.408 -6.991 3.758 126 H PHE 13 H PHE 13 3.350 -1.339 1.283 127 HA PHE 13 HA PHE 13 4.852 -2.786 -0.667 128 1HB PHE 13 2HB PHE 13 2.426 -1.787 -0.590 129 2HB PHE 13 1HB PHE 13 3.192 -0.358 -1.269 130 HD1 PHE 13 HD1 PHE 13 5.327 -2.589 -2.538 131 HD2 PHE 13 HD2 PHE 13 1.139 -1.675 -2.842 132 HE1 PHE 13 HE1 PHE 13 5.267 -3.609 -4.799 133 HE2 PHE 13 HE2 PHE 13 1.081 -2.695 -5.100 134 HZ PHE 13 HZ PHE 13 3.144 -3.660 -6.080 135 H LEU 14 H LEU 14 4.662 0.654 0.019 136 HA LEU 14 HA LEU 14 6.723 1.427 -1.848 137 1HB LEU 14 2HB LEU 14 4.726 2.651 -0.473 138 2HB LEU 14 1HB LEU 14 6.116 3.128 0.500 139 HG LEU 14 HG LEU 14 7.222 4.079 -1.431 140 1HD1 LEU 14 1HD1 LEU 14 5.060 2.603 -2.876 141 2HD1 LEU 14 2HD1 LEU 14 6.768 2.773 -3.284 142 3HD1 LEU 14 3HD1 LEU 14 5.652 4.106 -3.586 143 1HD2 LEU 14 1HD2 LEU 14 4.707 4.967 -0.430 144 2HD2 LEU 14 2HD2 LEU 14 4.723 5.288 -2.164 145 3HD2 LEU 14 3HD2 LEU 14 5.996 5.944 -1.134 146 H HIS 15 H HIS 15 6.853 -0.001 1.239 147 HA HIS 15 HA HIS 15 9.202 1.172 2.346 148 1HB HIS 15 2HB HIS 15 7.440 -1.020 2.804 149 2HB HIS 15 1HB HIS 15 9.084 -1.658 2.840 150 HD1 HIS 15 HD1 HIS 15 10.234 1.201 3.906 151 HD2 HIS 15 HD2 HIS 15 7.265 -1.134 5.667 152 HE1 HIS 15 HE1 HIS 15 10.160 1.861 6.350 153 H SER 16 H SER 16 8.708 -0.861 -0.364 154 HA SER 16 HA SER 16 11.386 -1.980 -0.533 155 1HB SER 16 2HB SER 16 9.360 -2.993 -1.546 156 2HB SER 16 1HB SER 16 9.183 -1.576 -2.578 157 HG SER 16 HG SER 16 10.536 -2.504 -3.874 158 H ALA 17 H ALA 17 9.762 0.904 -1.585 159 HA ALA 17 HA ALA 17 11.779 1.768 -3.481 160 1HB ALA 17 1HB ALA 17 9.261 2.680 -2.313 161 2HB ALA 17 2HB ALA 17 9.925 3.003 -3.915 162 3HB ALA 17 3HB ALA 17 10.403 4.005 -2.544 163 H LYS 18 H LYS 18 11.436 1.891 -0.040 164 HA LYS 18 HA LYS 18 13.207 4.108 0.495 165 1HB LYS 18 2HB LYS 18 12.048 1.772 1.969 166 2HB LYS 18 1HB LYS 18 13.381 2.649 2.720 167 1HG LYS 18 2HG LYS 18 11.780 4.707 1.861 168 2HG LYS 18 1HG LYS 18 10.588 3.482 2.302 169 1HD LYS 18 2HD LYS 18 10.910 3.958 4.475 170 2HD LYS 18 1HD LYS 18 12.604 3.492 4.321 171 1HE LYS 18 2HE LYS 18 12.505 5.801 5.114 172 2HE LYS 18 1HE LYS 18 13.078 5.817 3.434 173 1HZ LYS 18 1HZ LYS 18 10.250 5.752 3.490 174 2HZ LYS 18 2HZ LYS 18 11.273 6.927 2.813 175 3HZ LYS 18 3HZ LYS 18 10.796 7.048 4.439 176 H LYS 19 H LYS 19 13.624 0.760 -0.233 177 HA LYS 19 HA LYS 19 16.504 0.710 0.440 178 1HB LYS 19 2HB LYS 19 15.139 -1.439 -1.137 179 2HB LYS 19 1HB LYS 19 16.256 -1.589 0.219 180 1HG LYS 19 2HG LYS 19 14.230 -0.424 1.517 181 2HG LYS 19 1HG LYS 19 13.301 -1.190 0.228 182 1HD LYS 19 2HD LYS 19 13.741 -3.310 0.984 183 2HD LYS 19 1HD LYS 19 15.364 -2.888 1.529 184 1HE LYS 19 2HE LYS 19 13.860 -1.404 3.262 185 2HE LYS 19 1HE LYS 19 12.806 -2.811 3.020 186 1HZ LYS 19 1HZ LYS 19 15.717 -3.038 3.542 187 2HZ LYS 19 2HZ LYS 19 14.560 -4.281 3.562 188 3HZ LYS 19 3HZ LYS 19 14.557 -3.092 4.777 189 H PHE 20 H PHE 20 15.038 2.333 -1.789 190 HA PHE 20 HA PHE 20 15.578 1.611 -4.372 191 1HB PHE 20 2HB PHE 20 16.076 4.186 -4.523 192 2HB PHE 20 1HB PHE 20 14.490 3.640 -4.012 193 HD1 PHE 20 HD1 PHE 20 13.923 5.589 -2.691 194 HD2 PHE 20 HD2 PHE 20 17.525 3.392 -1.884 195 HE1 PHE 20 HE1 PHE 20 14.192 6.810 -0.550 196 HE2 PHE 20 HE2 PHE 20 17.794 4.614 0.250 197 HZ PHE 20 HZ PHE 20 16.128 6.322 0.921 198 1HN NH2 21 1HN NH2 21 17.472 2.847 -5.740 199 2HN NH2 21 2HN NH2 21 19.046 2.542 -5.179 Start of MODEL 10 1 1H LYS 1 1H LYS 1 -13.530 -6.544 9.042 2 2H LYS 1 2H LYS 1 -14.369 -5.191 8.449 3 3H LYS 1 3H LYS 1 -13.203 -5.003 9.669 4 HA LYS 1 HA LYS 1 -11.486 -4.983 8.226 5 1HB LYS 1 2HB LYS 1 -11.512 -6.621 6.307 6 2HB LYS 1 1HB LYS 1 -11.768 -7.378 7.879 7 1HG LYS 1 2HG LYS 1 -14.325 -6.606 6.996 8 2HG LYS 1 1HG LYS 1 -13.534 -7.312 5.586 9 1HD LYS 1 2HD LYS 1 -13.429 -9.398 6.519 10 2HD LYS 1 1HD LYS 1 -13.164 -8.769 8.146 11 1HE LYS 1 2HE LYS 1 -15.342 -9.305 8.543 12 2HE LYS 1 1HE LYS 1 -15.754 -7.917 7.514 13 1HZ LYS 1 1HZ LYS 1 -16.536 -10.323 6.875 14 2HZ LYS 1 2HZ LYS 1 -14.968 -10.434 6.231 15 3HZ LYS 1 3HZ LYS 1 -16.033 -9.228 5.682 16 H TRP 2 H TRP 2 -11.043 -4.001 6.067 17 HA TRP 2 HA TRP 2 -13.423 -2.957 4.616 18 1HB TRP 2 2HB TRP 2 -12.525 -1.494 6.610 19 2HB TRP 2 1HB TRP 2 -11.230 -1.092 5.483 20 HD1 TRP 2 HD1 TRP 2 -11.812 1.246 4.638 21 HE1 TRP 2 HE1 TRP 2 -13.872 2.332 3.533 22 HE3 TRP 2 HE3 TRP 2 -15.175 -2.576 5.087 23 HZ2 TRP 2 HZ2 TRP 2 -16.585 1.669 2.919 24 HZ3 TRP 2 HZ3 TRP 2 -17.484 -2.322 4.232 25 HH2 TRP 2 HH2 TRP 2 -18.194 -0.207 3.150 26 H LYS 3 H LYS 3 -12.184 -1.227 2.912 27 HA LYS 3 HA LYS 3 -10.807 -2.958 1.078 28 1HB LYS 3 2HB LYS 3 -11.613 -0.102 1.314 29 2HB LYS 3 1HB LYS 3 -10.340 -0.465 0.147 30 1HG LYS 3 2HG LYS 3 -11.739 -2.053 -1.003 31 2HG LYS 3 1HG LYS 3 -12.971 -1.961 0.255 32 1HD LYS 3 2HD LYS 3 -12.116 0.401 -1.438 33 2HD LYS 3 1HD LYS 3 -13.516 -0.610 -1.799 34 1HE LYS 3 2HE LYS 3 -14.131 -0.072 0.740 35 2HE LYS 3 1HE LYS 3 -13.129 1.358 0.429 36 1HZ LYS 3 1HZ LYS 3 -14.971 2.160 -0.545 37 2HZ LYS 3 2HZ LYS 3 -15.693 0.631 -0.696 38 3HZ LYS 3 3HZ LYS 3 -14.555 1.153 -1.844 39 H LEU 4 H LEU 4 -9.699 -1.389 3.851 40 HA LEU 4 HA LEU 4 -7.159 -0.385 3.221 41 1HB LEU 4 2HB LEU 4 -7.933 -0.171 5.444 42 2HB LEU 4 1HB LEU 4 -8.326 -1.886 5.558 43 HG LEU 4 HG LEU 4 -5.995 -2.492 5.632 44 1HD1 LEU 4 1HD1 LEU 4 -5.683 0.188 4.490 45 2HD1 LEU 4 2HD1 LEU 4 -4.612 -1.209 4.384 46 3HD1 LEU 4 3HD1 LEU 4 -4.533 -0.142 5.787 47 1HD2 LEU 4 1HD2 LEU 4 -5.386 -0.503 7.496 48 2HD2 LEU 4 2HD2 LEU 4 -6.212 -2.025 7.832 49 3HD2 LEU 4 3HD2 LEU 4 -7.149 -0.568 7.500 50 H PHE 5 H PHE 5 -8.245 -3.685 3.515 51 HA PHE 5 HA PHE 5 -5.560 -4.832 3.180 52 1HB PHE 5 2HB PHE 5 -8.157 -5.611 4.082 53 2HB PHE 5 1HB PHE 5 -7.693 -6.698 2.776 54 HD1 PHE 5 HD1 PHE 5 -5.042 -7.356 2.901 55 HD2 PHE 5 HD2 PHE 5 -7.550 -6.292 6.223 56 HE1 PHE 5 HE1 PHE 5 -3.524 -8.575 4.438 57 HE2 PHE 5 HE2 PHE 5 -6.031 -7.509 7.760 58 HZ PHE 5 HZ PHE 5 -4.020 -8.652 6.867 59 H LYS 6 H LYS 6 -8.221 -3.866 1.225 60 HA LYS 6 HA LYS 6 -7.716 -5.526 -1.083 61 1HB LYS 6 2HB LYS 6 -9.156 -2.922 -0.556 62 2HB LYS 6 1HB LYS 6 -9.111 -3.644 -2.164 63 1HG LYS 6 2HG LYS 6 -9.863 -5.448 0.077 64 2HG LYS 6 1HG LYS 6 -11.043 -4.217 -0.374 65 1HD LYS 6 2HD LYS 6 -11.129 -4.999 -2.638 66 2HD LYS 6 1HD LYS 6 -9.726 -6.042 -2.397 67 1HE LYS 6 2HE LYS 6 -10.941 -7.579 -1.075 68 2HE LYS 6 1HE LYS 6 -12.233 -6.408 -0.746 69 1HZ LYS 6 1HZ LYS 6 -13.213 -7.470 -2.471 70 2HZ LYS 6 2HZ LYS 6 -11.743 -8.005 -3.135 71 3HZ LYS 6 3HZ LYS 6 -12.265 -6.409 -3.392 72 H LYS 7 H LYS 7 -6.221 -2.718 0.200 73 HA LYS 7 HA LYS 7 -4.567 -2.455 -2.288 74 1HB LYS 7 2HB LYS 7 -6.207 -0.536 -0.794 75 2HB LYS 7 1HB LYS 7 -4.550 0.023 -1.024 76 1HG LYS 7 2HG LYS 7 -6.066 -1.160 -3.337 77 2HG LYS 7 1HG LYS 7 -6.328 0.524 -2.882 78 1HD LYS 7 2HD LYS 7 -3.497 -0.372 -3.090 79 2HD LYS 7 1HD LYS 7 -4.393 -0.221 -4.603 80 1HE LYS 7 2HE LYS 7 -4.981 2.100 -4.067 81 2HE LYS 7 1HE LYS 7 -4.157 1.964 -2.500 82 1HZ LYS 7 1HZ LYS 7 -3.026 2.146 -5.175 83 2HZ LYS 7 2HZ LYS 7 -2.275 1.036 -4.130 84 3HZ LYS 7 3HZ LYS 7 -2.393 2.674 -3.694 85 H ILE 8 H ILE 8 -4.286 -3.842 0.456 86 HA ILE 8 HA ILE 8 -2.411 -2.576 2.129 87 HB ILE 8 HB ILE 8 -3.496 -5.193 1.571 88 1HG1 ILE 8 2HG1 ILE 8 -3.790 -3.847 3.637 89 2HG1 ILE 8 1HG1 ILE 8 -3.175 -5.463 3.989 90 1HG2 ILE 8 1HG2 ILE 8 -0.589 -5.210 2.438 91 2HG2 ILE 8 2HG2 ILE 8 -1.168 -5.742 0.860 92 3HG2 ILE 8 3HG2 ILE 8 -1.653 -6.611 2.315 93 1HD1 ILE 8 1HD1 ILE 8 -1.958 -2.901 4.548 94 2HD1 ILE 8 2HD1 ILE 8 -0.900 -3.861 3.513 95 3HD1 ILE 8 3HD1 ILE 8 -1.441 -4.508 5.062 96 H GLY 9 H GLY 9 -2.037 -3.722 -1.098 97 1HA GLY 9 2HA GLY 9 0.856 -4.056 -1.010 98 2HA GLY 9 1HA GLY 9 -0.134 -4.001 -2.471 99 H ILE 10 H ILE 10 0.577 -1.705 0.187 100 HA ILE 10 HA ILE 10 1.799 0.193 -1.667 101 HB ILE 10 HB ILE 10 -0.723 0.221 -1.970 102 1HG1 ILE 10 2HG1 ILE 10 -0.745 2.848 -1.550 103 2HG1 ILE 10 1HG1 ILE 10 0.980 2.583 -1.305 104 1HG2 ILE 10 1HG2 ILE 10 -1.268 -0.088 0.412 105 2HG2 ILE 10 2HG2 ILE 10 -2.047 1.341 -0.264 106 3HG2 ILE 10 3HG2 ILE 10 -0.616 1.514 0.752 107 1HD1 ILE 10 1HD1 ILE 10 -0.337 2.857 -3.769 108 2HD1 ILE 10 2HD1 ILE 10 0.032 1.138 -3.637 109 3HD1 ILE 10 3HD1 ILE 10 1.327 2.330 -3.517 110 H GLY 11 H GLY 11 0.253 -0.257 1.432 111 1HA GLY 11 2HA GLY 11 1.513 1.833 2.869 112 2HA GLY 11 1HA GLY 11 0.963 0.337 3.603 113 H LYS 12 H LYS 12 2.405 -1.559 3.180 114 HA LYS 12 HA LYS 12 5.151 -0.851 3.898 115 1HB LYS 12 2HB LYS 12 3.652 -3.444 3.442 116 2HB LYS 12 1HB LYS 12 5.335 -3.383 3.968 117 1HG LYS 12 2HG LYS 12 4.591 -1.935 5.899 118 2HG LYS 12 1HG LYS 12 2.925 -2.265 5.424 119 1HD LYS 12 2HD LYS 12 2.992 -4.215 6.538 120 2HD LYS 12 1HD LYS 12 4.318 -4.756 5.509 121 1HE LYS 12 2HE LYS 12 5.969 -3.953 7.012 122 2HE LYS 12 1HE LYS 12 4.806 -2.918 7.866 123 1HZ LYS 12 1HZ LYS 12 4.801 -5.891 7.782 124 2HZ LYS 12 2HZ LYS 12 3.579 -4.944 8.486 125 3HZ LYS 12 3HZ LYS 12 5.150 -4.924 9.131 126 H PHE 13 H PHE 13 3.483 -1.185 0.985 127 HA PHE 13 HA PHE 13 5.463 -2.509 -0.639 128 1HB PHE 13 2HB PHE 13 2.907 -1.292 -0.862 129 2HB PHE 13 1HB PHE 13 3.945 -0.508 -2.049 130 HD1 PHE 13 HD1 PHE 13 2.913 -3.871 -0.782 131 HD2 PHE 13 HD2 PHE 13 4.428 -1.582 -4.086 132 HE1 PHE 13 HE1 PHE 13 2.713 -5.862 -2.253 133 HE2 PHE 13 HE2 PHE 13 4.228 -3.573 -5.557 134 HZ PHE 13 HZ PHE 13 3.370 -5.711 -4.639 135 H LEU 14 H LEU 14 4.936 0.742 0.481 136 HA LEU 14 HA LEU 14 7.013 1.943 -1.191 137 1HB LEU 14 2HB LEU 14 4.834 2.743 0.445 138 2HB LEU 14 1HB LEU 14 6.281 3.480 1.137 139 HG LEU 14 HG LEU 14 6.829 4.568 -0.918 140 1HD1 LEU 14 1HD1 LEU 14 6.518 3.063 -2.652 141 2HD1 LEU 14 2HD1 LEU 14 5.104 4.090 -2.892 142 3HD1 LEU 14 3HD1 LEU 14 4.939 2.545 -2.058 143 1HD2 LEU 14 1HD2 LEU 14 5.212 6.124 -0.670 144 2HD2 LEU 14 2HD2 LEU 14 4.365 4.983 0.374 145 3HD2 LEU 14 3HD2 LEU 14 3.994 5.043 -1.349 146 H HIS 15 H HIS 15 6.940 0.127 1.669 147 HA HIS 15 HA HIS 15 9.144 1.250 3.109 148 1HB HIS 15 2HB HIS 15 7.315 -0.795 3.397 149 2HB HIS 15 1HB HIS 15 8.806 -1.685 3.108 150 HD1 HIS 15 HD1 HIS 15 10.189 1.093 4.606 151 HD2 HIS 15 HD2 HIS 15 7.743 -1.918 6.135 152 HE1 HIS 15 HE1 HIS 15 10.534 1.095 7.113 153 H SER 16 H SER 16 8.822 -0.855 0.374 154 HA SER 16 HA SER 16 11.616 -1.661 0.238 155 1HB SER 16 2HB SER 16 9.369 -2.728 -0.660 156 2HB SER 16 1HB SER 16 9.695 -1.708 -2.058 157 HG SER 16 HG SER 16 11.011 -3.957 -1.124 158 H ALA 17 H ALA 17 9.623 0.880 -1.102 159 HA ALA 17 HA ALA 17 11.186 1.793 -3.241 160 1HB ALA 17 1HB ALA 17 10.268 4.087 -2.422 161 2HB ALA 17 2HB ALA 17 9.494 3.148 -1.148 162 3HB ALA 17 3HB ALA 17 9.100 2.834 -2.838 163 H LYS 18 H LYS 18 11.881 1.814 0.136 164 HA LYS 18 HA LYS 18 13.867 3.915 0.138 165 1HB LYS 18 2HB LYS 18 12.529 2.350 1.977 166 2HB LYS 18 1HB LYS 18 14.166 1.697 2.054 167 1HG LYS 18 2HG LYS 18 14.642 3.426 3.427 168 2HG LYS 18 1HG LYS 18 14.575 4.444 1.988 169 1HD LYS 18 2HD LYS 18 12.045 3.750 3.463 170 2HD LYS 18 1HD LYS 18 13.073 5.062 4.039 171 1HE LYS 18 2HE LYS 18 12.222 4.931 1.141 172 2HE LYS 18 1HE LYS 18 11.193 5.692 2.370 173 1HZ LYS 18 1HZ LYS 18 14.031 6.348 1.782 174 2HZ LYS 18 2HZ LYS 18 13.150 6.985 3.088 175 3HZ LYS 18 3HZ LYS 18 12.685 7.339 1.493 176 H LYS 19 H LYS 19 13.824 0.638 -0.901 177 HA LYS 19 HA LYS 19 16.741 0.277 -0.829 178 1HB LYS 19 2HB LYS 19 15.209 -1.586 -0.391 179 2HB LYS 19 1HB LYS 19 14.450 -1.349 -1.965 180 1HG LYS 19 2HG LYS 19 15.942 -2.848 -2.757 181 2HG LYS 19 1HG LYS 19 17.146 -1.570 -2.587 182 1HD LYS 19 2HD LYS 19 17.877 -3.635 -1.443 183 2HD LYS 19 1HD LYS 19 17.632 -2.322 -0.290 184 1HE LYS 19 2HE LYS 19 15.843 -3.360 0.705 185 2HE LYS 19 1HE LYS 19 15.250 -4.024 -0.831 186 1HZ LYS 19 1HZ LYS 19 17.341 -5.435 -0.792 187 2HZ LYS 19 2HZ LYS 19 16.124 -5.858 0.317 188 3HZ LYS 19 3HZ LYS 19 17.493 -4.998 0.841 189 H PHE 20 H PHE 20 14.372 1.477 -3.015 190 HA PHE 20 HA PHE 20 16.326 1.331 -5.286 191 1HB PHE 20 2HB PHE 20 13.335 1.827 -5.366 192 2HB PHE 20 1HB PHE 20 14.383 1.392 -6.716 193 HD1 PHE 20 HD1 PHE 20 15.142 -0.879 -7.042 194 HD2 PHE 20 HD2 PHE 20 12.779 0.173 -3.616 195 HE1 PHE 20 HE1 PHE 20 14.774 -3.284 -6.560 196 HE2 PHE 20 HE2 PHE 20 12.410 -2.229 -3.132 197 HZ PHE 20 HZ PHE 20 13.408 -3.959 -4.604 198 1HN NH2 21 1HN NH2 21 16.245 3.440 -3.085 199 2HN NH2 21 2HN NH2 21 16.009 4.913 -3.896 Start of MODEL 11 1 1H LYS 1 1H LYS 1 -13.229 -1.363 -11.255 2 2H LYS 1 2H LYS 1 -13.354 -2.136 -9.748 3 3H LYS 1 3H LYS 1 -11.980 -2.377 -10.719 4 HA LYS 1 HA LYS 1 -11.350 -0.049 -10.450 5 1HB LYS 1 2HB LYS 1 -14.122 -0.058 -9.583 6 2HB LYS 1 1HB LYS 1 -13.094 0.725 -8.381 7 1HG LYS 1 2HG LYS 1 -12.278 2.308 -9.950 8 2HG LYS 1 1HG LYS 1 -12.887 1.380 -11.321 9 1HD LYS 1 2HD LYS 1 -14.996 2.213 -11.112 10 2HD LYS 1 1HD LYS 1 -14.941 2.166 -9.348 11 1HE LYS 1 2HE LYS 1 -13.148 4.153 -10.654 12 2HE LYS 1 1HE LYS 1 -14.887 4.494 -10.719 13 1HZ LYS 1 1HZ LYS 1 -14.966 4.841 -8.530 14 2HZ LYS 1 2HZ LYS 1 -13.270 4.909 -8.560 15 3HZ LYS 1 3HZ LYS 1 -14.056 3.453 -8.181 16 H TRP 2 H TRP 2 -9.831 0.324 -8.788 17 HA TRP 2 HA TRP 2 -10.042 -1.395 -6.348 18 1HB TRP 2 2HB TRP 2 -7.530 -1.741 -6.708 19 2HB TRP 2 1HB TRP 2 -8.597 -2.565 -7.844 20 HD1 TRP 2 HD1 TRP 2 -5.902 0.022 -7.633 21 HE1 TRP 2 HE1 TRP 2 -5.388 0.949 -9.983 22 HE3 TRP 2 HE3 TRP 2 -9.810 -1.975 -10.241 23 HZ2 TRP 2 HZ2 TRP 2 -6.486 0.853 -12.623 24 HZ3 TRP 2 HZ3 TRP 2 -10.051 -1.544 -12.672 25 HH2 TRP 2 HH2 TRP 2 -8.395 -0.133 -13.865 26 H LYS 3 H LYS 3 -10.637 1.351 -6.565 27 HA LYS 3 HA LYS 3 -8.496 3.106 -5.855 28 1HB LYS 3 2HB LYS 3 -11.468 3.050 -5.745 29 2HB LYS 3 1HB LYS 3 -10.657 4.274 -4.767 30 1HG LYS 3 2HG LYS 3 -9.578 4.023 -7.493 31 2HG LYS 3 1HG LYS 3 -11.260 4.553 -7.435 32 1HD LYS 3 2HD LYS 3 -10.725 6.424 -6.047 33 2HD LYS 3 1HD LYS 3 -9.105 5.806 -5.723 34 1HE LYS 3 2HE LYS 3 -10.158 6.833 -8.382 35 2HE LYS 3 1HE LYS 3 -8.872 7.548 -7.388 36 1HZ LYS 3 1HZ LYS 3 -7.557 6.257 -8.667 37 2HZ LYS 3 2HZ LYS 3 -8.804 5.180 -9.074 38 3HZ LYS 3 3HZ LYS 3 -8.013 5.042 -7.577 39 H LEU 4 H LEU 4 -10.920 1.541 -3.818 40 HA LEU 4 HA LEU 4 -9.907 2.383 -1.292 41 1HB LEU 4 2HB LEU 4 -11.228 0.338 -0.528 42 2HB LEU 4 1HB LEU 4 -12.123 1.485 -1.526 43 HG LEU 4 HG LEU 4 -10.694 -0.473 -3.142 44 1HD1 LEU 4 1HD1 LEU 4 -11.686 -1.532 -0.769 45 2HD1 LEU 4 2HD1 LEU 4 -11.359 -2.438 -2.247 46 3HD1 LEU 4 3HD1 LEU 4 -12.981 -1.827 -1.927 47 1HD2 LEU 4 1HD2 LEU 4 -12.499 -0.120 -4.467 48 2HD2 LEU 4 2HD2 LEU 4 -12.936 1.145 -3.319 49 3HD2 LEU 4 3HD2 LEU 4 -13.627 -0.470 -3.158 50 H PHE 5 H PHE 5 -8.818 -0.031 -3.482 51 HA PHE 5 HA PHE 5 -7.440 -1.732 -1.595 52 1HB PHE 5 2HB PHE 5 -7.950 -1.475 -4.420 53 2HB PHE 5 1HB PHE 5 -6.253 -1.868 -4.147 54 HD1 PHE 5 HD1 PHE 5 -9.549 -2.811 -2.595 55 HD2 PHE 5 HD2 PHE 5 -5.782 -4.138 -4.177 56 HE1 PHE 5 HE1 PHE 5 -10.165 -5.163 -2.099 57 HE2 PHE 5 HE2 PHE 5 -6.399 -6.491 -3.683 58 HZ PHE 5 HZ PHE 5 -8.592 -7.003 -2.641 59 H LYS 6 H LYS 6 -6.737 1.293 -3.031 60 HA LYS 6 HA LYS 6 -3.886 1.265 -3.068 61 1HB LYS 6 2HB LYS 6 -6.104 3.233 -3.042 62 2HB LYS 6 1HB LYS 6 -4.526 3.851 -2.555 63 1HG LYS 6 2HG LYS 6 -4.016 2.247 -4.802 64 2HG LYS 6 1HG LYS 6 -5.473 3.154 -5.208 65 1HD LYS 6 2HD LYS 6 -3.730 4.599 -5.870 66 2HD LYS 6 1HD LYS 6 -4.191 5.212 -4.282 67 1HE LYS 6 2HE LYS 6 -1.857 5.079 -4.064 68 2HE LYS 6 1HE LYS 6 -2.350 3.493 -3.438 69 1HZ LYS 6 1HZ LYS 6 -0.632 3.318 -5.176 70 2HZ LYS 6 2HZ LYS 6 -1.688 4.061 -6.280 71 3HZ LYS 6 3HZ LYS 6 -2.077 2.546 -5.617 72 H LYS 7 H LYS 7 -5.962 1.010 -0.401 73 HA LYS 7 HA LYS 7 -3.825 2.040 1.431 74 1HB LYS 7 2HB LYS 7 -6.844 1.965 1.680 75 2HB LYS 7 1HB LYS 7 -5.766 2.446 2.991 76 1HG LYS 7 2HG LYS 7 -5.043 4.379 1.857 77 2HG LYS 7 1HG LYS 7 -5.585 3.773 0.290 78 1HD LYS 7 2HD LYS 7 -7.310 5.242 0.753 79 2HD LYS 7 1HD LYS 7 -7.955 3.783 1.506 80 1HE LYS 7 2HE LYS 7 -6.933 4.527 3.687 81 2HE LYS 7 1HE LYS 7 -6.497 6.056 2.900 82 1HZ LYS 7 1HZ LYS 7 -8.918 5.488 4.023 83 2HZ LYS 7 2HZ LYS 7 -9.201 5.262 2.363 84 3HZ LYS 7 3HZ LYS 7 -8.604 6.747 2.932 85 H ILE 8 H ILE 8 -5.495 -0.708 0.378 86 HA ILE 8 HA ILE 8 -5.402 -2.154 2.941 87 HB ILE 8 HB ILE 8 -6.314 -2.633 0.124 88 1HG1 ILE 8 2HG1 ILE 8 -8.259 -3.576 1.665 89 2HG1 ILE 8 1HG1 ILE 8 -7.445 -2.612 2.900 90 1HG2 ILE 8 1HG2 ILE 8 -5.397 -4.745 0.280 91 2HG2 ILE 8 2HG2 ILE 8 -6.892 -5.034 1.169 92 3HG2 ILE 8 3HG2 ILE 8 -5.391 -4.727 2.043 93 1HD1 ILE 8 1HD1 ILE 8 -8.854 -1.718 0.418 94 2HD1 ILE 8 2HD1 ILE 8 -7.474 -0.772 0.979 95 3HD1 ILE 8 3HD1 ILE 8 -8.869 -1.010 2.033 96 H GLY 9 H GLY 9 -3.322 -1.659 0.184 97 1HA GLY 9 2HA GLY 9 -1.234 -3.266 1.476 98 2HA GLY 9 1HA GLY 9 -1.782 -3.904 -0.074 99 H ILE 10 H ILE 10 -0.677 -0.808 1.356 100 HA ILE 10 HA ILE 10 1.052 -0.432 -1.024 101 HB ILE 10 HB ILE 10 -1.345 0.618 -1.080 102 1HG1 ILE 10 2HG1 ILE 10 -0.325 2.651 -2.267 103 2HG1 ILE 10 1HG1 ILE 10 1.243 1.996 -1.797 104 1HG2 ILE 10 1HG2 ILE 10 0.200 2.566 0.643 105 2HG2 ILE 10 2HG2 ILE 10 -1.292 1.729 1.070 106 3HG2 ILE 10 3HG2 ILE 10 -1.302 2.964 -0.189 107 1HD1 ILE 10 1HD1 ILE 10 -0.393 -0.098 -2.927 108 2HD1 ILE 10 2HD1 ILE 10 1.177 0.496 -3.472 109 3HD1 ILE 10 3HD1 ILE 10 -0.305 1.263 -4.045 110 H GLY 11 H GLY 11 0.034 0.741 2.107 111 1HA GLY 11 2HA GLY 11 2.151 2.484 2.716 112 2HA GLY 11 1HA GLY 11 1.318 1.530 3.934 113 H LYS 12 H LYS 12 1.978 -1.000 3.155 114 HA LYS 12 HA LYS 12 4.764 -1.199 4.056 115 1HB LYS 12 2HB LYS 12 2.862 -2.655 4.820 116 2HB LYS 12 1HB LYS 12 2.784 -3.333 3.193 117 1HG LYS 12 2HG LYS 12 5.487 -3.511 3.878 118 2HG LYS 12 1HG LYS 12 4.636 -3.950 5.359 119 1HD LYS 12 2HD LYS 12 5.017 -5.940 3.958 120 2HD LYS 12 1HD LYS 12 3.292 -5.599 4.097 121 1HE LYS 12 2HE LYS 12 3.295 -5.731 1.814 122 2HE LYS 12 1HE LYS 12 4.014 -4.110 1.874 123 1HZ LYS 12 1HZ LYS 12 5.276 -6.667 1.345 124 2HZ LYS 12 2HZ LYS 12 6.131 -5.657 2.411 125 3HZ LYS 12 3HZ LYS 12 5.736 -5.112 0.851 126 H PHE 13 H PHE 13 3.349 -0.727 1.076 127 HA PHE 13 HA PHE 13 5.035 -2.503 -0.535 128 1HB PHE 13 2HB PHE 13 2.814 -0.630 -0.839 129 2HB PHE 13 1HB PHE 13 3.971 -0.510 -2.154 130 HD1 PHE 13 HD1 PHE 13 3.354 -1.745 -4.006 131 HD2 PHE 13 HD2 PHE 13 2.548 -3.310 -0.088 132 HE1 PHE 13 HE1 PHE 13 2.407 -3.799 -5.024 133 HE2 PHE 13 HE2 PHE 13 1.602 -5.368 -1.106 134 HZ PHE 13 HZ PHE 13 1.530 -5.609 -3.574 135 H LEU 14 H LEU 14 5.032 0.814 0.556 136 HA LEU 14 HA LEU 14 7.188 1.674 -1.208 137 1HB LEU 14 2HB LEU 14 5.279 2.789 0.609 138 2HB LEU 14 1HB LEU 14 6.880 3.363 1.075 139 HG LEU 14 HG LEU 14 7.297 4.276 -1.088 140 1HD1 LEU 14 1HD1 LEU 14 5.060 2.454 -1.882 141 2HD1 LEU 14 2HD1 LEU 14 6.604 2.747 -2.679 142 3HD1 LEU 14 3HD1 LEU 14 5.302 3.929 -2.820 143 1HD2 LEU 14 1HD2 LEU 14 4.715 5.290 -1.422 144 2HD2 LEU 14 2HD2 LEU 14 5.986 5.990 -0.418 145 3HD2 LEU 14 3HD2 LEU 14 4.802 4.894 0.294 146 H HIS 15 H HIS 15 7.172 -0.299 1.491 147 HA HIS 15 HA HIS 15 9.518 0.621 2.881 148 1HB HIS 15 2HB HIS 15 8.177 -2.077 2.540 149 2HB HIS 15 1HB HIS 15 9.517 -1.807 3.652 150 HD1 HIS 15 HD1 HIS 15 7.905 1.270 3.829 151 HD2 HIS 15 HD2 HIS 15 6.862 -2.505 5.252 152 HE1 HIS 15 HE1 HIS 15 6.223 1.646 5.685 153 H SER 16 H SER 16 8.919 -1.216 0.012 154 HA SER 16 HA SER 16 11.656 -2.168 -0.339 155 1HB SER 16 2HB SER 16 9.574 -3.308 -1.157 156 2HB SER 16 1HB SER 16 9.334 -1.969 -2.276 157 HG SER 16 HG SER 16 11.559 -2.497 -2.990 158 H ALA 17 H ALA 17 9.723 0.557 -1.365 159 HA ALA 17 HA ALA 17 11.565 1.508 -3.405 160 1HB ALA 17 1HB ALA 17 8.982 1.972 -2.735 161 2HB ALA 17 2HB ALA 17 9.932 3.098 -3.705 162 3HB ALA 17 3HB ALA 17 9.740 3.370 -1.973 163 H LYS 18 H LYS 18 11.936 1.288 -0.104 164 HA LYS 18 HA LYS 18 13.165 3.893 0.406 165 1HB LYS 18 2HB LYS 18 11.984 2.391 2.069 166 2HB LYS 18 1HB LYS 18 13.358 1.292 1.946 167 1HG LYS 18 2HG LYS 18 14.819 2.777 2.979 168 2HG LYS 18 1HG LYS 18 13.854 4.188 2.539 169 1HD LYS 18 2HD LYS 18 13.161 4.075 4.709 170 2HD LYS 18 1HD LYS 18 12.074 2.832 4.088 171 1HE LYS 18 2HE LYS 18 13.333 1.092 4.975 172 2HE LYS 18 1HE LYS 18 14.845 2.020 4.910 173 1HZ LYS 18 1HZ LYS 18 14.295 3.238 6.763 174 2HZ LYS 18 2HZ LYS 18 13.612 1.734 7.169 175 3HZ LYS 18 3HZ LYS 18 12.627 2.987 6.580 176 H LYS 19 H LYS 19 14.121 0.886 -0.907 177 HA LYS 19 HA LYS 19 17.004 1.179 -0.385 178 1HB LYS 19 2HB LYS 19 16.113 -1.015 -0.435 179 2HB LYS 19 1HB LYS 19 15.184 -0.685 -1.898 180 1HG LYS 19 2HG LYS 19 17.016 -0.892 -3.284 181 2HG LYS 19 1HG LYS 19 18.153 -0.395 -2.029 182 1HD LYS 19 2HD LYS 19 18.440 -2.781 -2.466 183 2HD LYS 19 1HD LYS 19 17.748 -2.564 -0.857 184 1HE LYS 19 2HE LYS 19 15.459 -2.917 -1.882 185 2HE LYS 19 1HE LYS 19 16.279 -3.371 -3.389 186 1HZ LYS 19 1HZ LYS 19 16.295 -5.395 -2.408 187 2HZ LYS 19 2HZ LYS 19 16.193 -4.768 -0.831 188 3HZ LYS 19 3HZ LYS 19 17.682 -4.785 -1.649 189 H PHE 20 H PHE 20 14.887 2.668 -2.444 190 HA PHE 20 HA PHE 20 15.766 2.625 -5.035 191 1HB PHE 20 2HB PHE 20 14.948 4.903 -5.036 192 2HB PHE 20 1HB PHE 20 14.013 4.008 -3.846 193 HD1 PHE 20 HD1 PHE 20 14.456 4.267 -1.420 194 HD2 PHE 20 HD2 PHE 20 16.552 6.569 -4.370 195 HE1 PHE 20 HE1 PHE 20 15.218 5.836 0.347 196 HE2 PHE 20 HE2 PHE 20 17.316 8.144 -2.610 197 HZ PHE 20 HZ PHE 20 16.648 7.775 -0.248 198 1HN NH2 21 1HN NH2 21 17.483 4.149 -2.270 199 2HN NH2 21 2HN NH2 21 18.900 4.521 -3.127 Start of MODEL 12 1 1H LYS 1 1H LYS 1 -15.275 -4.491 1.657 2 2H LYS 1 2H LYS 1 -14.884 -6.018 1.026 3 3H LYS 1 3H LYS 1 -16.365 -5.286 0.629 4 HA LYS 1 HA LYS 1 -13.655 -4.632 -0.340 5 1HB LYS 1 2HB LYS 1 -16.419 -5.045 -1.527 6 2HB LYS 1 1HB LYS 1 -14.967 -4.701 -2.469 7 1HG LYS 1 2HG LYS 1 -13.899 -6.739 -1.574 8 2HG LYS 1 1HG LYS 1 -15.351 -7.086 -0.637 9 1HD LYS 1 2HD LYS 1 -16.633 -7.077 -2.834 10 2HD LYS 1 1HD LYS 1 -15.068 -7.043 -3.649 11 1HE LYS 1 2HE LYS 1 -15.722 -9.138 -1.561 12 2HE LYS 1 1HE LYS 1 -16.085 -9.376 -3.281 13 1HZ LYS 1 1HZ LYS 1 -13.935 -10.126 -3.202 14 2HZ LYS 1 2HZ LYS 1 -13.481 -9.062 -1.958 15 3HZ LYS 1 3HZ LYS 1 -13.659 -8.489 -3.548 16 H TRP 2 H TRP 2 -13.164 -2.530 0.177 17 HA TRP 2 HA TRP 2 -14.833 -0.368 -0.870 18 1HB TRP 2 2HB TRP 2 -15.786 -1.211 1.399 19 2HB TRP 2 1HB TRP 2 -14.367 -0.452 2.115 20 HD1 TRP 2 HD1 TRP 2 -16.605 0.821 -0.771 21 HE1 TRP 2 HE1 TRP 2 -17.460 3.172 -0.142 22 HE3 TRP 2 HE3 TRP 2 -14.639 1.247 3.922 23 HZ2 TRP 2 HZ2 TRP 2 -17.327 4.992 2.065 24 HZ3 TRP 2 HZ3 TRP 2 -15.019 3.295 5.265 25 HH2 TRP 2 HH2 TRP 2 -16.360 5.166 4.344 26 H LYS 3 H LYS 3 -13.737 1.788 0.387 27 HA LYS 3 HA LYS 3 -11.145 2.070 -0.665 28 1HB LYS 3 2HB LYS 3 -11.081 4.085 0.680 29 2HB LYS 3 1HB LYS 3 -12.751 3.838 0.167 30 1HG LYS 3 2HG LYS 3 -13.371 2.946 2.303 31 2HG LYS 3 1HG LYS 3 -11.687 2.833 2.815 32 1HD LYS 3 2HD LYS 3 -12.743 4.799 3.836 33 2HD LYS 3 1HD LYS 3 -11.502 5.305 2.689 34 1HE LYS 3 2HE LYS 3 -13.725 5.149 1.068 35 2HE LYS 3 1HE LYS 3 -14.413 5.741 2.592 36 1HZ LYS 3 1HZ LYS 3 -12.349 6.952 0.894 37 2HZ LYS 3 2HZ LYS 3 -12.247 7.189 2.574 38 3HZ LYS 3 3HZ LYS 3 -13.629 7.692 1.724 39 H LEU 4 H LEU 4 -12.183 0.444 2.176 40 HA LEU 4 HA LEU 4 -10.145 0.493 4.004 41 1HB LEU 4 2HB LEU 4 -11.867 -0.971 4.508 42 2HB LEU 4 1HB LEU 4 -11.928 -1.615 2.871 43 HG LEU 4 HG LEU 4 -9.948 -2.949 3.248 44 1HD1 LEU 4 1HD1 LEU 4 -8.375 -2.340 4.736 45 2HD1 LEU 4 2HD1 LEU 4 -9.525 -2.491 6.064 46 3HD1 LEU 4 3HD1 LEU 4 -9.385 -0.967 5.187 47 1HD2 LEU 4 1HD2 LEU 4 -12.238 -3.651 4.241 48 2HD2 LEU 4 2HD2 LEU 4 -11.537 -3.227 5.803 49 3HD2 LEU 4 3HD2 LEU 4 -10.807 -4.500 4.826 50 H PHE 5 H PHE 5 -9.940 -0.758 0.764 51 HA PHE 5 HA PHE 5 -7.708 -2.424 0.850 52 1HB PHE 5 2HB PHE 5 -9.029 -0.587 -1.057 53 2HB PHE 5 1HB PHE 5 -7.389 -1.066 -1.475 54 HD1 PHE 5 HD1 PHE 5 -6.852 -3.351 -2.071 55 HD2 PHE 5 HD2 PHE 5 -10.809 -2.281 -0.790 56 HE1 PHE 5 HE1 PHE 5 -7.698 -5.548 -2.852 57 HE2 PHE 5 HE2 PHE 5 -11.656 -4.478 -1.569 58 HZ PHE 5 HZ PHE 5 -10.102 -6.111 -2.601 59 H LYS 6 H LYS 6 -7.802 1.099 0.800 60 HA LYS 6 HA LYS 6 -4.929 1.445 0.648 61 1HB LYS 6 2HB LYS 6 -5.470 3.775 1.084 62 2HB LYS 6 1HB LYS 6 -6.708 3.120 0.015 63 1HG LYS 6 2HG LYS 6 -8.344 3.238 1.613 64 2HG LYS 6 1HG LYS 6 -7.234 2.876 2.932 65 1HD LYS 6 2HD LYS 6 -6.530 5.399 1.713 66 2HD LYS 6 1HD LYS 6 -8.227 5.410 2.194 67 1HE LYS 6 2HE LYS 6 -7.238 4.302 4.416 68 2HE LYS 6 1HE LYS 6 -5.782 5.175 3.901 69 1HZ LYS 6 1HZ LYS 6 -6.922 7.197 3.842 70 2HZ LYS 6 2HZ LYS 6 -7.471 6.468 5.276 71 3HZ LYS 6 3HZ LYS 6 -8.447 6.457 3.884 72 H LYS 7 H LYS 7 -6.950 0.314 3.079 73 HA LYS 7 HA LYS 7 -5.067 1.175 5.244 74 1HB LYS 7 2HB LYS 7 -7.779 1.457 5.033 75 2HB LYS 7 1HB LYS 7 -7.673 -0.079 5.894 76 1HG LYS 7 2HG LYS 7 -6.086 1.034 7.514 77 2HG LYS 7 1HG LYS 7 -6.456 2.568 6.724 78 1HD LYS 7 2HD LYS 7 -8.855 2.250 7.237 79 2HD LYS 7 1HD LYS 7 -8.475 0.732 8.049 80 1HE LYS 7 2HE LYS 7 -6.800 2.223 9.445 81 2HE LYS 7 1HE LYS 7 -7.865 3.543 8.924 82 1HZ LYS 7 1HZ LYS 7 -9.466 1.357 9.631 83 2HZ LYS 7 2HZ LYS 7 -9.369 2.872 10.393 84 3HZ LYS 7 3HZ LYS 7 -8.360 1.601 10.893 85 H ILE 8 H ILE 8 -5.530 -1.369 3.201 86 HA ILE 8 HA ILE 8 -5.524 -3.596 5.087 87 HB ILE 8 HB ILE 8 -4.885 -3.287 2.136 88 1HG1 ILE 8 2HG1 ILE 8 -7.241 -2.800 2.949 89 2HG1 ILE 8 1HG1 ILE 8 -7.119 -4.105 1.769 90 1HG2 ILE 8 1HG2 ILE 8 -4.346 -5.468 3.889 91 2HG2 ILE 8 2HG2 ILE 8 -4.179 -5.420 2.134 92 3HG2 ILE 8 3HG2 ILE 8 -5.701 -5.936 2.862 93 1HD1 ILE 8 1HD1 ILE 8 -6.926 -4.796 4.674 94 2HD1 ILE 8 2HD1 ILE 8 -7.565 -5.753 3.337 95 3HD1 ILE 8 3HD1 ILE 8 -8.515 -4.425 4.004 96 H GLY 9 H GLY 9 -3.095 -2.702 2.644 97 1HA GLY 9 2HA GLY 9 -0.923 -2.554 4.568 98 2HA GLY 9 1HA GLY 9 -0.911 -4.080 3.685 99 H ILE 10 H ILE 10 -0.645 -0.565 3.312 100 HA ILE 10 HA ILE 10 0.495 -1.041 0.596 101 HB ILE 10 HB ILE 10 -0.120 1.583 0.624 102 1HG1 ILE 10 2HG1 ILE 10 -2.364 0.342 2.223 103 2HG1 ILE 10 1HG1 ILE 10 -1.067 1.264 2.986 104 1HG2 ILE 10 1HG2 ILE 10 -2.108 -0.634 0.105 105 2HG2 ILE 10 2HG2 ILE 10 -0.823 -0.156 -1.005 106 3HG2 ILE 10 3HG2 ILE 10 -2.123 0.974 -0.621 107 1HD1 ILE 10 1HD1 ILE 10 -3.354 2.214 1.409 108 2HD1 ILE 10 2HD1 ILE 10 -1.816 2.905 0.894 109 3HD1 ILE 10 3HD1 ILE 10 -2.348 3.086 2.566 110 H GLY 11 H GLY 11 0.840 0.627 3.637 111 1HA GLY 11 2HA GLY 11 3.043 2.278 3.131 112 2HA GLY 11 1HA GLY 11 2.783 1.480 4.676 113 H LYS 12 H LYS 12 2.979 -1.138 3.895 114 HA LYS 12 HA LYS 12 5.839 -1.544 3.800 115 1HB LYS 12 2HB LYS 12 3.509 -3.449 3.397 116 2HB LYS 12 1HB LYS 12 5.160 -3.924 3.792 117 1HG LYS 12 2HG LYS 12 4.759 -2.181 5.793 118 2HG LYS 12 1HG LYS 12 3.084 -2.665 5.524 119 1HD LYS 12 2HD LYS 12 3.530 -4.477 6.796 120 2HD LYS 12 1HD LYS 12 4.493 -5.068 5.440 121 1HE LYS 12 2HE LYS 12 6.334 -4.926 6.752 122 2HE LYS 12 1HE LYS 12 6.100 -3.169 6.834 123 1HZ LYS 12 1HZ LYS 12 4.578 -3.438 8.642 124 2HZ LYS 12 2HZ LYS 12 6.006 -4.271 9.038 125 3HZ LYS 12 3HZ LYS 12 4.633 -5.128 8.517 126 H PHE 13 H PHE 13 3.538 -0.914 1.421 127 HA PHE 13 HA PHE 13 4.613 -2.472 -0.775 128 1HB PHE 13 2HB PHE 13 2.281 -1.414 -0.396 129 2HB PHE 13 1HB PHE 13 3.029 0.088 -0.921 130 HD1 PHE 13 HD1 PHE 13 4.868 -2.255 -2.616 131 HD2 PHE 13 HD2 PHE 13 0.889 -0.634 -2.567 132 HE1 PHE 13 HE1 PHE 13 4.568 -2.921 -4.987 133 HE2 PHE 13 HE2 PHE 13 0.590 -1.301 -4.936 134 HZ PHE 13 HZ PHE 13 2.429 -2.444 -6.145 135 H LEU 14 H LEU 14 4.647 0.962 0.003 136 HA LEU 14 HA LEU 14 6.681 1.610 -1.974 137 1HB LEU 14 2HB LEU 14 5.161 2.975 0.211 138 2HB LEU 14 1HB LEU 14 6.603 3.773 -0.418 139 HG LEU 14 HG LEU 14 4.648 4.518 -1.681 140 1HD1 LEU 14 1HD1 LEU 14 6.958 3.823 -2.774 141 2HD1 LEU 14 2HD1 LEU 14 5.595 4.281 -3.794 142 3HD1 LEU 14 3HD1 LEU 14 5.975 2.578 -3.543 143 1HD2 LEU 14 1HD2 LEU 14 3.289 2.457 -1.221 144 2HD2 LEU 14 2HD2 LEU 14 4.274 1.594 -2.402 145 3HD2 LEU 14 3HD2 LEU 14 3.260 2.943 -2.916 146 H HIS 15 H HIS 15 6.808 0.181 1.077 147 HA HIS 15 HA HIS 15 9.186 1.333 2.178 148 1HB HIS 15 2HB HIS 15 7.380 -0.912 2.604 149 2HB HIS 15 1HB HIS 15 9.052 -1.362 2.940 150 HD1 HIS 15 HD1 HIS 15 10.196 1.156 4.133 151 HD2 HIS 15 HD2 HIS 15 6.377 -0.213 5.091 152 HE1 HIS 15 HE1 HIS 15 9.603 2.195 6.365 153 H SER 16 H SER 16 8.637 -0.813 -0.447 154 HA SER 16 HA SER 16 11.263 -2.062 -0.491 155 1HB SER 16 2HB SER 16 9.159 -2.994 -1.482 156 2HB SER 16 1HB SER 16 9.186 -1.694 -2.670 157 HG SER 16 HG SER 16 11.474 -3.277 -2.310 158 H ALA 17 H ALA 17 9.810 0.799 -1.866 159 HA ALA 17 HA ALA 17 12.041 1.390 -3.657 160 1HB ALA 17 1HB ALA 17 10.220 2.489 -4.477 161 2HB ALA 17 2HB ALA 17 10.597 3.721 -3.272 162 3HB ALA 17 3HB ALA 17 9.408 2.469 -2.911 163 H LYS 18 H LYS 18 11.428 1.738 -0.329 164 HA LYS 18 HA LYS 18 13.074 4.112 0.115 165 1HB LYS 18 2HB LYS 18 11.225 3.571 1.594 166 2HB LYS 18 1HB LYS 18 11.884 1.963 1.894 167 1HG LYS 18 2HG LYS 18 12.667 3.055 3.773 168 2HG LYS 18 1HG LYS 18 14.007 3.373 2.673 169 1HD LYS 18 2HD LYS 18 13.656 5.578 2.931 170 2HD LYS 18 1HD LYS 18 12.066 5.383 2.192 171 1HE LYS 18 2HE LYS 18 12.366 4.621 5.074 172 2HE LYS 18 1HE LYS 18 12.278 6.345 4.662 173 1HZ LYS 18 1HZ LYS 18 10.255 6.040 3.539 174 2HZ LYS 18 2HZ LYS 18 10.078 5.162 4.983 175 3HZ LYS 18 3HZ LYS 18 10.405 4.351 3.526 176 H LYS 19 H LYS 19 13.597 0.756 -0.307 177 HA LYS 19 HA LYS 19 16.180 0.683 1.104 178 1HB LYS 19 2HB LYS 19 14.935 -1.329 -0.791 179 2HB LYS 19 1HB LYS 19 16.135 -1.644 0.462 180 1HG LYS 19 2HG LYS 19 13.768 -0.331 1.541 181 2HG LYS 19 1HG LYS 19 13.370 -1.853 0.746 182 1HD LYS 19 2HD LYS 19 15.726 -1.736 2.604 183 2HD LYS 19 1HD LYS 19 14.100 -1.857 3.276 184 1HE LYS 19 2HE LYS 19 13.701 -3.874 1.833 185 2HE LYS 19 1HE LYS 19 15.398 -3.789 1.321 186 1HZ LYS 19 1HZ LYS 19 15.018 -3.544 4.168 187 2HZ LYS 19 2HZ LYS 19 16.117 -4.506 3.300 188 3HZ LYS 19 3HZ LYS 19 14.527 -5.046 3.552 189 H PHE 20 H PHE 20 15.024 1.631 -1.941 190 HA PHE 20 HA PHE 20 17.762 1.347 -3.144 191 1HB PHE 20 2HB PHE 20 15.059 1.552 -4.511 192 2HB PHE 20 1HB PHE 20 16.601 1.179 -5.282 193 HD1 PHE 20 HD1 PHE 20 13.680 -0.221 -3.878 194 HD2 PHE 20 HD2 PHE 20 17.914 -0.871 -4.205 195 HE1 PHE 20 HE1 PHE 20 13.350 -2.628 -3.377 196 HE2 PHE 20 HE2 PHE 20 17.584 -3.278 -3.703 197 HZ PHE 20 HZ PHE 20 15.301 -4.156 -3.289 198 1HN NH2 21 1HN NH2 21 15.546 3.618 -1.904 199 2HN NH2 21 2HN NH2 21 16.108 4.994 -2.723 Start of MODEL 13 1 1H LYS 1 1H LYS 1 -13.596 -7.027 7.044 2 2H LYS 1 2H LYS 1 -14.767 -6.266 6.077 3 3H LYS 1 3H LYS 1 -13.219 -6.581 5.452 4 HA LYS 1 HA LYS 1 -13.727 -9.033 5.854 5 1HB LYS 1 2HB LYS 1 -15.606 -8.411 7.385 6 2HB LYS 1 1HB LYS 1 -16.488 -7.784 5.992 7 1HG LYS 1 2HG LYS 1 -16.939 -9.874 5.161 8 2HG LYS 1 1HG LYS 1 -15.426 -10.553 5.761 9 1HD LYS 1 2HD LYS 1 -17.417 -11.444 6.973 10 2HD LYS 1 1HD LYS 1 -16.301 -10.589 8.040 11 1HE LYS 1 2HE LYS 1 -18.510 -9.795 8.597 12 2HE LYS 1 1HE LYS 1 -17.755 -8.504 7.638 13 1HZ LYS 1 1HZ LYS 1 -18.780 -9.352 5.663 14 2HZ LYS 1 2HZ LYS 1 -19.994 -9.123 6.828 15 3HZ LYS 1 3HZ LYS 1 -19.416 -10.686 6.496 16 H TRP 2 H TRP 2 -14.945 -6.270 4.087 17 HA TRP 2 HA TRP 2 -15.580 -7.889 1.685 18 1HB TRP 2 2HB TRP 2 -15.581 -4.884 1.986 19 2HB TRP 2 1HB TRP 2 -16.558 -5.871 0.899 20 HD1 TRP 2 HD1 TRP 2 -17.382 -8.036 3.172 21 HE1 TRP 2 HE1 TRP 2 -19.188 -7.363 4.884 22 HE3 TRP 2 HE3 TRP 2 -17.138 -2.949 2.764 23 HZ2 TRP 2 HZ2 TRP 2 -20.376 -4.984 5.939 24 HZ3 TRP 2 HZ3 TRP 2 -18.619 -1.507 4.131 25 HH2 TRP 2 HH2 TRP 2 -20.237 -2.517 5.718 26 H LYS 3 H LYS 3 -14.809 -6.143 -0.301 27 HA LYS 3 HA LYS 3 -12.083 -6.812 -0.784 28 1HB LYS 3 2HB LYS 3 -12.413 -5.545 -2.776 29 2HB LYS 3 1HB LYS 3 -14.014 -6.162 -2.365 30 1HG LYS 3 2HG LYS 3 -13.783 -3.753 -0.941 31 2HG LYS 3 1HG LYS 3 -13.106 -3.409 -2.534 32 1HD LYS 3 2HD LYS 3 -15.781 -4.764 -2.093 33 2HD LYS 3 1HD LYS 3 -15.588 -3.036 -2.391 34 1HE LYS 3 2HE LYS 3 -15.309 -3.367 -4.620 35 2HE LYS 3 1HE LYS 3 -14.132 -4.669 -4.346 36 1HZ LYS 3 1HZ LYS 3 -15.898 -5.861 -5.159 37 2HZ LYS 3 2HZ LYS 3 -17.063 -4.813 -4.503 38 3HZ LYS 3 3HZ LYS 3 -16.247 -5.915 -3.500 39 H LEU 4 H LEU 4 -13.379 -4.431 1.246 40 HA LEU 4 HA LEU 4 -11.642 -2.235 0.991 41 1HB LEU 4 2HB LEU 4 -13.493 -2.020 2.420 42 2HB LEU 4 1HB LEU 4 -13.155 -3.549 3.229 43 HG LEU 4 HG LEU 4 -11.169 -2.572 4.292 44 1HD1 LEU 4 1HD1 LEU 4 -10.198 -0.868 3.167 45 2HD1 LEU 4 2HD1 LEU 4 -11.416 0.167 3.912 46 3HD1 LEU 4 3HD1 LEU 4 -11.685 -0.492 2.298 47 1HD2 LEU 4 1HD2 LEU 4 -12.522 -1.852 5.946 48 2HD2 LEU 4 2HD2 LEU 4 -13.866 -1.873 4.802 49 3HD2 LEU 4 3HD2 LEU 4 -12.923 -0.398 5.027 50 H PHE 5 H PHE 5 -11.085 -5.346 2.485 51 HA PHE 5 HA PHE 5 -8.618 -4.553 3.822 52 1HB PHE 5 2HB PHE 5 -10.439 -6.775 3.687 53 2HB PHE 5 1HB PHE 5 -8.789 -7.362 3.483 54 HD1 PHE 5 HD1 PHE 5 -10.316 -4.577 5.482 55 HD2 PHE 5 HD2 PHE 5 -7.934 -8.151 5.511 56 HE1 PHE 5 HE1 PHE 5 -9.910 -4.287 7.912 57 HE2 PHE 5 HE2 PHE 5 -7.526 -7.861 7.940 58 HZ PHE 5 HZ PHE 5 -8.518 -5.928 9.141 59 H LYS 6 H LYS 6 -9.469 -5.677 0.685 60 HA LYS 6 HA LYS 6 -7.049 -6.937 -0.122 61 1HB LYS 6 2HB LYS 6 -9.286 -6.900 -1.293 62 2HB LYS 6 1HB LYS 6 -8.921 -5.250 -1.803 63 1HG LYS 6 2HG LYS 6 -6.894 -7.395 -2.322 64 2HG LYS 6 1HG LYS 6 -8.312 -7.299 -3.367 65 1HD LYS 6 2HD LYS 6 -7.416 -4.644 -3.076 66 2HD LYS 6 1HD LYS 6 -5.961 -5.608 -3.334 67 1HE LYS 6 2HE LYS 6 -6.788 -4.987 -5.523 68 2HE LYS 6 1HE LYS 6 -7.195 -6.701 -5.299 69 1HZ LYS 6 1HZ LYS 6 -9.011 -4.878 -5.936 70 2HZ LYS 6 2HZ LYS 6 -9.090 -4.757 -4.244 71 3HZ LYS 6 3HZ LYS 6 -9.378 -6.248 -5.007 72 H LYS 7 H LYS 7 -7.581 -3.688 0.716 73 HA LYS 7 HA LYS 7 -5.089 -2.865 -0.740 74 1HB LYS 7 2HB LYS 7 -6.092 -0.666 -0.936 75 2HB LYS 7 1HB LYS 7 -7.278 -1.846 -1.489 76 1HG LYS 7 2HG LYS 7 -8.588 -1.628 0.443 77 2HG LYS 7 1HG LYS 7 -7.256 -0.969 1.390 78 1HD LYS 7 2HD LYS 7 -8.341 1.007 0.970 79 2HD LYS 7 1HD LYS 7 -7.399 0.929 -0.520 80 1HE LYS 7 2HE LYS 7 -9.792 1.389 -1.003 81 2HE LYS 7 1HE LYS 7 -9.316 -0.191 -1.653 82 1HZ LYS 7 1HZ LYS 7 -11.248 0.369 0.317 83 2HZ LYS 7 2HZ LYS 7 -10.007 -0.550 1.028 84 3HZ LYS 7 3HZ LYS 7 -10.822 -1.134 -0.344 85 H ILE 8 H ILE 8 -5.846 -3.930 2.111 86 HA ILE 8 HA ILE 8 -5.048 -1.701 3.850 87 HB ILE 8 HB ILE 8 -5.880 -4.578 4.122 88 1HG1 ILE 8 2HG1 ILE 8 -7.474 -2.583 3.892 89 2HG1 ILE 8 1HG1 ILE 8 -7.747 -3.642 5.276 90 1HG2 ILE 8 1HG2 ILE 8 -5.649 -4.205 6.640 91 2HG2 ILE 8 2HG2 ILE 8 -4.604 -2.841 6.247 92 3HG2 ILE 8 3HG2 ILE 8 -4.145 -4.472 5.761 93 1HD1 ILE 8 1HD1 ILE 8 -6.555 -2.101 6.743 94 2HD1 ILE 8 2HD1 ILE 8 -7.821 -1.221 5.885 95 3HD1 ILE 8 3HD1 ILE 8 -6.139 -1.073 5.371 96 H GLY 9 H GLY 9 -3.433 -4.238 2.118 97 1HA GLY 9 2HA GLY 9 -1.019 -3.917 3.856 98 2HA GLY 9 1HA GLY 9 -1.305 -5.295 2.791 99 H ILE 10 H ILE 10 -1.053 -1.719 2.520 100 HA ILE 10 HA ILE 10 0.607 -2.138 0.080 101 HB ILE 10 HB ILE 10 -0.589 0.150 -0.464 102 1HG1 ILE 10 2HG1 ILE 10 -2.575 -1.219 1.366 103 2HG1 ILE 10 1HG1 ILE 10 -1.749 0.301 1.710 104 1HG2 ILE 10 1HG2 ILE 10 -0.892 -1.622 -1.969 105 2HG2 ILE 10 2HG2 ILE 10 -2.534 -1.290 -1.416 106 3HG2 ILE 10 3HG2 ILE 10 -1.635 -2.649 -0.741 107 1HD1 ILE 10 1HD1 ILE 10 -3.950 0.823 0.837 108 2HD1 ILE 10 2HD1 ILE 10 -3.694 -0.235 -0.551 109 3HD1 ILE 10 3HD1 ILE 10 -2.755 1.248 -0.388 110 H GLY 11 H GLY 11 -0.143 -0.100 2.825 111 1HA GLY 11 2HA GLY 11 1.591 2.032 2.500 112 2HA GLY 11 1HA GLY 11 1.277 1.316 4.068 113 H LYS 12 H LYS 12 2.409 -1.158 3.728 114 HA LYS 12 HA LYS 12 5.239 -0.495 4.016 115 1HB LYS 12 2HB LYS 12 5.361 -2.576 5.029 116 2HB LYS 12 1HB LYS 12 3.640 -2.254 5.209 117 1HG LYS 12 2HG LYS 12 3.249 -3.512 3.066 118 2HG LYS 12 1HG LYS 12 4.959 -3.950 3.072 119 1HD LYS 12 2HD LYS 12 4.471 -4.766 5.512 120 2HD LYS 12 1HD LYS 12 2.791 -4.786 4.980 121 1HE LYS 12 2HE LYS 12 3.142 -6.524 3.481 122 2HE LYS 12 1HE LYS 12 4.841 -6.087 3.216 123 1HZ LYS 12 1HZ LYS 12 4.359 -6.676 5.954 124 2HZ LYS 12 2HZ LYS 12 5.472 -7.389 4.887 125 3HZ LYS 12 3HZ LYS 12 3.884 -7.983 4.983 126 H PHE 13 H PHE 13 3.261 -1.267 1.406 127 HA PHE 13 HA PHE 13 4.963 -2.865 -0.246 128 1HB PHE 13 2HB PHE 13 2.454 -1.915 -0.365 129 2HB PHE 13 1HB PHE 13 3.238 -0.708 -1.375 130 HD1 PHE 13 HD1 PHE 13 1.817 -3.967 -1.296 131 HD2 PHE 13 HD2 PHE 13 4.820 -1.603 -3.256 132 HE1 PHE 13 HE1 PHE 13 1.829 -5.561 -3.197 133 HE2 PHE 13 HE2 PHE 13 4.832 -3.198 -5.159 134 HZ PHE 13 HZ PHE 13 3.337 -5.176 -5.128 135 H LEU 14 H LEU 14 4.679 0.571 0.325 136 HA LEU 14 HA LEU 14 6.648 1.338 -1.691 137 1HB LEU 14 2HB LEU 14 4.671 2.573 -0.249 138 2HB LEU 14 1HB LEU 14 6.115 3.133 0.591 139 HG LEU 14 HG LEU 14 7.035 4.053 -1.426 140 1HD1 LEU 14 1HD1 LEU 14 5.056 3.742 -3.392 141 2HD1 LEU 14 2HD1 LEU 14 5.230 2.141 -2.670 142 3HD1 LEU 14 3HD1 LEU 14 6.635 2.956 -3.358 143 1HD2 LEU 14 1HD2 LEU 14 5.004 5.171 -0.210 144 2HD2 LEU 14 2HD2 LEU 14 4.117 4.746 -1.673 145 3HD2 LEU 14 3HD2 LEU 14 5.518 5.811 -1.770 146 H HIS 15 H HIS 15 6.914 -0.128 1.326 147 HA HIS 15 HA HIS 15 9.191 1.151 2.469 148 1HB HIS 15 2HB HIS 15 7.538 -0.834 3.194 149 2HB HIS 15 1HB HIS 15 8.878 -1.815 2.598 150 HD1 HIS 15 HD1 HIS 15 11.188 0.121 3.462 151 HD2 HIS 15 HD2 HIS 15 8.073 -1.105 5.944 152 HE1 HIS 15 HE1 HIS 15 12.015 0.404 5.838 153 H SER 16 H SER 16 8.827 -0.677 -0.380 154 HA SER 16 HA SER 16 11.534 -1.719 -0.560 155 1HB SER 16 2HB SER 16 9.780 -2.840 -1.740 156 2HB SER 16 1HB SER 16 9.203 -1.329 -2.439 157 HG SER 16 HG SER 16 11.193 -1.214 -3.584 158 H ALA 17 H ALA 17 9.844 1.168 -1.567 159 HA ALA 17 HA ALA 17 11.733 2.223 -3.417 160 1HB ALA 17 1HB ALA 17 9.312 2.938 -2.368 161 2HB ALA 17 2HB ALA 17 10.312 4.019 -3.339 162 3HB ALA 17 3HB ALA 17 10.376 4.103 -1.578 163 H LYS 18 H LYS 18 11.956 1.747 -0.042 164 HA LYS 18 HA LYS 18 13.906 3.868 0.481 165 1HB LYS 18 2HB LYS 18 12.158 2.361 1.964 166 2HB LYS 18 1HB LYS 18 13.692 1.565 2.317 167 1HG LYS 18 2HG LYS 18 14.567 3.411 3.378 168 2HG LYS 18 1HG LYS 18 13.652 4.547 2.385 169 1HD LYS 18 2HD LYS 18 11.593 3.981 3.588 170 2HD LYS 18 1HD LYS 18 12.465 2.787 4.551 171 1HE LYS 18 2HE LYS 18 13.294 4.383 5.947 172 2HE LYS 18 1HE LYS 18 13.725 5.446 4.593 173 1HZ LYS 18 1HZ LYS 18 11.660 6.377 4.532 174 2HZ LYS 18 2HZ LYS 18 11.741 6.037 6.195 175 3HZ LYS 18 3HZ LYS 18 10.886 5.003 5.153 176 H LYS 19 H LYS 19 13.988 0.761 -0.881 177 HA LYS 19 HA LYS 19 16.747 0.112 -0.083 178 1HB LYS 19 2HB LYS 19 15.075 -1.182 -2.245 179 2HB LYS 19 1HB LYS 19 16.308 -1.930 -1.229 180 1HG LYS 19 2HG LYS 19 14.824 -1.467 0.764 181 2HG LYS 19 1HG LYS 19 13.568 -0.968 -0.369 182 1HD LYS 19 2HD LYS 19 12.956 -3.142 -0.429 183 2HD LYS 19 1HD LYS 19 14.411 -3.410 -1.390 184 1HE LYS 19 2HE LYS 19 14.868 -3.294 1.536 185 2HE LYS 19 1HE LYS 19 13.925 -4.688 0.974 186 1HZ LYS 19 1HZ LYS 19 15.606 -5.068 -0.742 187 2HZ LYS 19 2HZ LYS 19 16.283 -5.161 0.814 188 3HZ LYS 19 3HZ LYS 19 16.526 -3.777 -0.140 189 H PHE 20 H PHE 20 15.293 2.135 -2.325 190 HA PHE 20 HA PHE 20 17.638 1.966 -4.191 191 1HB PHE 20 2HB PHE 20 14.824 2.996 -4.669 192 2HB PHE 20 1HB PHE 20 16.072 2.751 -5.890 193 HD1 PHE 20 HD1 PHE 20 16.495 0.603 -6.821 194 HD2 PHE 20 HD2 PHE 20 13.899 1.012 -3.424 195 HE1 PHE 20 HE1 PHE 20 15.785 -1.758 -7.080 196 HE2 PHE 20 HE2 PHE 20 13.188 -1.350 -3.683 197 HZ PHE 20 HZ PHE 20 14.131 -2.735 -5.511 198 1HN NH2 21 1HN NH2 21 18.761 3.534 -2.625 199 2HN NH2 21 2HN NH2 21 18.355 5.180 -2.697 Start of MODEL 14 1 1H LYS 1 1H LYS 1 -12.340 4.194 9.934 2 2H LYS 1 2H LYS 1 -11.478 5.627 10.231 3 3H LYS 1 3H LYS 1 -10.743 4.351 9.384 4 HA LYS 1 HA LYS 1 -11.978 4.724 7.459 5 1HB LYS 1 2HB LYS 1 -13.798 6.031 9.477 6 2HB LYS 1 1HB LYS 1 -14.002 6.348 7.752 7 1HG LYS 1 2HG LYS 1 -13.665 3.498 8.401 8 2HG LYS 1 1HG LYS 1 -15.116 4.219 9.097 9 1HD LYS 1 2HD LYS 1 -15.612 5.179 6.801 10 2HD LYS 1 1HD LYS 1 -14.305 4.168 6.182 11 1HE LYS 1 2HE LYS 1 -15.475 2.159 7.155 12 2HE LYS 1 1HE LYS 1 -16.842 3.218 7.558 13 1HZ LYS 1 1HZ LYS 1 -16.658 2.026 5.218 14 2HZ LYS 1 2HZ LYS 1 -15.738 3.411 4.861 15 3HZ LYS 1 3HZ LYS 1 -17.346 3.567 5.387 16 H TRP 2 H TRP 2 -9.633 5.944 8.175 17 HA TRP 2 HA TRP 2 -9.936 8.628 6.977 18 1HB TRP 2 2HB TRP 2 -10.219 8.500 9.626 19 2HB TRP 2 1HB TRP 2 -8.454 8.483 9.570 20 HD1 TRP 2 HD1 TRP 2 -7.733 10.867 10.111 21 HE1 TRP 2 HE1 TRP 2 -8.316 13.210 9.210 22 HE3 TRP 2 HE3 TRP 2 -11.563 9.672 6.943 23 HZ2 TRP 2 HZ2 TRP 2 -10.160 14.420 7.389 24 HZ3 TRP 2 HZ3 TRP 2 -12.712 11.441 5.640 25 HH2 TRP 2 HH2 TRP 2 -12.017 13.809 5.859 26 H LYS 3 H LYS 3 -7.419 9.595 7.586 27 HA LYS 3 HA LYS 3 -5.689 8.567 5.701 28 1HB LYS 3 2HB LYS 3 -5.125 9.774 8.418 29 2HB LYS 3 1HB LYS 3 -3.906 9.611 7.153 30 1HG LYS 3 2HG LYS 3 -5.731 10.829 5.677 31 2HG LYS 3 1HG LYS 3 -6.323 11.384 7.244 32 1HD LYS 3 2HD LYS 3 -3.392 11.587 6.796 33 2HD LYS 3 1HD LYS 3 -4.405 12.693 5.867 34 1HE LYS 3 2HE LYS 3 -4.956 13.912 7.717 35 2HE LYS 3 1HE LYS 3 -5.165 12.459 8.716 36 1HZ LYS 3 1HZ LYS 3 -3.222 13.458 9.526 37 2HZ LYS 3 2HZ LYS 3 -2.645 13.824 7.971 38 3HZ LYS 3 3HZ LYS 3 -2.663 12.215 8.518 39 H LEU 4 H LEU 4 -6.424 7.145 8.771 40 HA LEU 4 HA LEU 4 -4.251 5.581 9.448 41 1HB LEU 4 2HB LEU 4 -6.096 5.372 10.832 42 2HB LEU 4 1HB LEU 4 -7.219 5.275 9.479 43 HG LEU 4 HG LEU 4 -6.560 2.987 9.023 44 1HD1 LEU 4 1HD1 LEU 4 -4.887 2.569 11.377 45 2HD1 LEU 4 2HD1 LEU 4 -4.167 3.725 10.256 46 3HD1 LEU 4 3HD1 LEU 4 -4.594 2.106 9.700 47 1HD2 LEU 4 1HD2 LEU 4 -8.045 2.387 10.605 48 2HD2 LEU 4 2HD2 LEU 4 -7.719 3.878 11.489 49 3HD2 LEU 4 3HD2 LEU 4 -6.763 2.430 11.816 50 H PHE 5 H PHE 5 -6.220 5.268 6.620 51 HA PHE 5 HA PHE 5 -5.606 2.563 5.901 52 1HB PHE 5 2HB PHE 5 -6.941 4.898 4.885 53 2HB PHE 5 1HB PHE 5 -6.000 4.146 3.598 54 HD1 PHE 5 HD1 PHE 5 -6.989 2.410 2.399 55 HD2 PHE 5 HD2 PHE 5 -8.244 3.144 6.439 56 HE1 PHE 5 HE1 PHE 5 -8.694 0.620 2.193 57 HE2 PHE 5 HE2 PHE 5 -9.951 1.356 6.233 58 HZ PHE 5 HZ PHE 5 -10.176 0.094 4.110 59 H LYS 6 H LYS 6 -3.765 5.458 5.752 60 HA LYS 6 HA LYS 6 -2.024 4.964 3.573 61 1HB LYS 6 2HB LYS 6 -2.282 6.742 5.772 62 2HB LYS 6 1HB LYS 6 -0.628 6.127 5.808 63 1HG LYS 6 2HG LYS 6 -0.496 6.658 3.326 64 2HG LYS 6 1HG LYS 6 -2.028 7.513 3.510 65 1HD LYS 6 2HD LYS 6 -0.006 8.225 5.532 66 2HD LYS 6 1HD LYS 6 0.443 8.650 3.879 67 1HE LYS 6 2HE LYS 6 -0.776 10.539 4.732 68 2HE LYS 6 1HE LYS 6 -1.912 9.680 3.675 69 1HZ LYS 6 1HZ LYS 6 -3.205 9.220 5.406 70 2HZ LYS 6 2HZ LYS 6 -2.212 10.188 6.386 71 3HZ LYS 6 3HZ LYS 6 -1.916 8.520 6.258 72 H LYS 7 H LYS 7 -2.359 3.218 6.491 73 HA LYS 7 HA LYS 7 0.304 1.894 6.065 74 1HB LYS 7 2HB LYS 7 -1.385 2.274 8.561 75 2HB LYS 7 1HB LYS 7 0.137 1.385 8.506 76 1HG LYS 7 2HG LYS 7 0.986 3.662 7.392 77 2HG LYS 7 1HG LYS 7 -0.350 4.321 8.335 78 1HD LYS 7 2HD LYS 7 1.663 4.378 9.698 79 2HD LYS 7 1HD LYS 7 0.569 3.162 10.356 80 1HE LYS 7 2HE LYS 7 2.085 1.764 8.458 81 2HE LYS 7 1HE LYS 7 3.253 2.810 9.288 82 1HZ LYS 7 1HZ LYS 7 3.137 1.214 10.860 83 2HZ LYS 7 2HZ LYS 7 1.612 0.660 10.357 84 3HZ LYS 7 3HZ LYS 7 1.737 2.046 11.332 85 H ILE 8 H ILE 8 -2.639 1.367 5.082 86 HA ILE 8 HA ILE 8 -3.393 -1.155 6.314 87 HB ILE 8 HB ILE 8 -4.217 0.552 3.988 88 1HG1 ILE 8 2HG1 ILE 8 -4.980 0.844 6.408 89 2HG1 ILE 8 1HG1 ILE 8 -6.270 0.704 5.213 90 1HG2 ILE 8 1HG2 ILE 8 -4.498 -1.515 2.903 91 2HG2 ILE 8 2HG2 ILE 8 -6.070 -1.254 3.660 92 3HG2 ILE 8 3HG2 ILE 8 -4.907 -2.353 4.401 93 1HD1 ILE 8 1HD1 ILE 8 -5.800 -0.945 7.496 94 2HD1 ILE 8 2HD1 ILE 8 -5.555 -1.934 6.058 95 3HD1 ILE 8 3HD1 ILE 8 -7.085 -1.090 6.297 96 H GLY 9 H GLY 9 -1.686 -0.260 3.284 97 1HA GLY 9 2HA GLY 9 -0.389 -2.879 3.268 98 2HA GLY 9 1HA GLY 9 -1.565 -2.680 1.971 99 H ILE 10 H ILE 10 -1.073 0.132 1.480 100 HA ILE 10 HA ILE 10 1.056 -0.054 -0.375 101 HB ILE 10 HB ILE 10 0.756 2.462 -0.355 102 1HG1 ILE 10 2HG1 ILE 10 -1.676 2.637 1.014 103 2HG1 ILE 10 1HG1 ILE 10 -0.608 1.768 2.113 104 1HG2 ILE 10 1HG2 ILE 10 -0.793 1.962 -1.904 105 2HG2 ILE 10 2HG2 ILE 10 -1.979 1.679 -0.631 106 3HG2 ILE 10 3HG2 ILE 10 -0.957 0.357 -1.193 107 1HD1 ILE 10 1HD1 ILE 10 -0.452 4.227 2.420 108 2HD1 ILE 10 2HD1 ILE 10 0.069 4.385 0.743 109 3HD1 ILE 10 3HD1 ILE 10 1.083 3.529 1.905 110 H GLY 11 H GLY 11 0.966 1.320 2.858 111 1HA GLY 11 2HA GLY 11 3.513 2.480 2.960 112 2HA GLY 11 1HA GLY 11 2.745 1.741 4.355 113 H LYS 12 H LYS 12 2.566 -0.846 3.513 114 HA LYS 12 HA LYS 12 5.244 -1.849 3.973 115 1HB LYS 12 2HB LYS 12 3.639 -3.257 4.853 116 2HB LYS 12 1HB LYS 12 2.472 -2.867 3.594 117 1HG LYS 12 2HG LYS 12 4.873 -4.353 2.686 118 2HG LYS 12 1HG LYS 12 3.779 -5.246 3.741 119 1HD LYS 12 2HD LYS 12 1.936 -4.188 2.133 120 2HD LYS 12 1HD LYS 12 3.293 -4.142 1.006 121 1HE LYS 12 2HE LYS 12 2.370 -6.620 2.511 122 2HE LYS 12 1HE LYS 12 2.052 -6.281 0.797 123 1HZ LYS 12 1HZ LYS 12 4.021 -7.344 0.546 124 2HZ LYS 12 2HZ LYS 12 4.559 -6.975 2.115 125 3HZ LYS 12 3HZ LYS 12 4.651 -5.806 0.887 126 H PHE 13 H PHE 13 3.415 -0.999 1.216 127 HA PHE 13 HA PHE 13 4.815 -2.664 -0.729 128 1HB PHE 13 2HB PHE 13 2.487 -1.828 -0.971 129 2HB PHE 13 1HB PHE 13 3.098 -0.184 -1.006 130 HD1 PHE 13 HD1 PHE 13 3.558 -3.477 -2.724 131 HD2 PHE 13 HD2 PHE 13 3.645 0.805 -3.031 132 HE1 PHE 13 HE1 PHE 13 3.988 -3.664 -5.162 133 HE2 PHE 13 HE2 PHE 13 4.073 0.623 -5.466 134 HZ PHE 13 HZ PHE 13 4.245 -1.610 -6.532 135 H LEU 14 H LEU 14 4.599 0.808 -0.270 136 HA LEU 14 HA LEU 14 6.849 1.512 -1.875 137 1HB LEU 14 2HB LEU 14 4.880 2.896 -0.891 138 2HB LEU 14 1HB LEU 14 5.910 3.063 0.532 139 HG LEU 14 HG LEU 14 7.706 4.001 -0.875 140 1HD1 LEU 14 1HD1 LEU 14 5.709 3.389 -3.042 141 2HD1 LEU 14 2HD1 LEU 14 7.440 3.056 -3.003 142 3HD1 LEU 14 3HD1 LEU 14 6.865 4.704 -3.253 143 1HD2 LEU 14 1HD2 LEU 14 6.281 5.648 0.091 144 2HD2 LEU 14 2HD2 LEU 14 4.970 5.280 -1.030 145 3HD2 LEU 14 3HD2 LEU 14 6.420 6.103 -1.607 146 H HIS 15 H HIS 15 6.717 0.054 1.201 147 HA HIS 15 HA HIS 15 8.982 1.067 2.538 148 1HB HIS 15 2HB HIS 15 7.343 -1.369 2.489 149 2HB HIS 15 1HB HIS 15 8.989 -1.648 3.049 150 HD1 HIS 15 HD1 HIS 15 8.449 1.693 4.061 151 HD2 HIS 15 HD2 HIS 15 6.987 -1.956 5.453 152 HE1 HIS 15 HE1 HIS 15 7.690 2.088 6.436 153 H SER 16 H SER 16 8.733 -1.067 -0.182 154 HA SER 16 HA SER 16 11.509 -1.939 -0.175 155 1HB SER 16 2HB SER 16 9.541 -3.136 -1.196 156 2HB SER 16 1HB SER 16 9.454 -1.852 -2.401 157 HG SER 16 HG SER 16 10.777 -3.199 -3.390 158 H ALA 17 H ALA 17 9.690 0.711 -1.458 159 HA ALA 17 HA ALA 17 11.537 1.648 -3.434 160 1HB ALA 17 1HB ALA 17 9.507 3.112 -1.722 161 2HB ALA 17 2HB ALA 17 9.154 2.289 -3.241 162 3HB ALA 17 3HB ALA 17 10.191 3.715 -3.232 163 H LYS 18 H LYS 18 11.500 1.851 0.015 164 HA LYS 18 HA LYS 18 13.268 4.147 0.260 165 1HB LYS 18 2HB LYS 18 11.795 2.298 1.917 166 2HB LYS 18 1HB LYS 18 13.440 2.459 2.533 167 1HG LYS 18 2HG LYS 18 13.176 4.951 2.428 168 2HG LYS 18 1HG LYS 18 11.487 4.712 1.981 169 1HD LYS 18 2HD LYS 18 12.713 3.555 4.497 170 2HD LYS 18 1HD LYS 18 11.886 5.112 4.453 171 1HE LYS 18 2HE LYS 18 9.948 3.735 3.309 172 2HE LYS 18 1HE LYS 18 10.739 2.358 4.103 173 1HZ LYS 18 1HZ LYS 18 10.402 3.226 6.175 174 2HZ LYS 18 2HZ LYS 18 9.017 3.831 5.400 175 3HZ LYS 18 3HZ LYS 18 10.370 4.832 5.633 176 H LYS 19 H LYS 19 13.701 0.882 -0.589 177 HA LYS 19 HA LYS 19 16.488 0.671 0.319 178 1HB LYS 19 2HB LYS 19 14.908 -1.103 -1.554 179 2HB LYS 19 1HB LYS 19 16.288 -1.564 -0.554 180 1HG LYS 19 2HG LYS 19 13.637 -0.583 0.539 181 2HG LYS 19 1HG LYS 19 14.099 -2.280 0.422 182 1HD LYS 19 2HD LYS 19 15.288 -2.137 2.328 183 2HD LYS 19 1HD LYS 19 16.218 -0.784 1.687 184 1HE LYS 19 2HE LYS 19 13.885 0.494 2.229 185 2HE LYS 19 1HE LYS 19 13.852 -0.756 3.487 186 1HZ LYS 19 1HZ LYS 19 15.707 1.447 3.128 187 2HZ LYS 19 2HZ LYS 19 16.426 -0.041 3.524 188 3HZ LYS 19 3HZ LYS 19 15.250 0.637 4.546 189 H PHE 20 H PHE 20 14.736 1.658 -2.467 190 HA PHE 20 HA PHE 20 17.215 1.652 -4.144 191 1HB PHE 20 2HB PHE 20 14.377 2.203 -5.035 192 2HB PHE 20 1HB PHE 20 15.730 1.615 -6.002 193 HD1 PHE 20 HD1 PHE 20 12.751 0.607 -4.592 194 HD2 PHE 20 HD2 PHE 20 16.865 -0.613 -4.807 195 HE1 PHE 20 HE1 PHE 20 12.084 -1.730 -4.096 196 HE2 PHE 20 HE2 PHE 20 16.197 -2.949 -4.313 197 HZ PHE 20 HZ PHE 20 13.808 -3.509 -3.957 198 1HN NH2 21 1HN NH2 21 14.323 3.816 -3.858 199 2HN NH2 21 2HN NH2 21 15.214 5.261 -3.872 Start of MODEL 15 1 1H LYS 1 1H LYS 1 -10.769 9.427 8.779 2 2H LYS 1 2H LYS 1 -11.430 10.123 7.378 3 3H LYS 1 3H LYS 1 -10.059 10.813 8.108 4 HA LYS 1 HA LYS 1 -9.658 8.047 7.423 5 1HB LYS 1 2HB LYS 1 -10.341 10.121 5.313 6 2HB LYS 1 1HB LYS 1 -9.648 8.537 4.968 7 1HG LYS 1 2HG LYS 1 -11.613 7.443 5.359 8 2HG LYS 1 1HG LYS 1 -12.072 8.523 6.675 9 1HD LYS 1 2HD LYS 1 -12.819 10.212 5.150 10 2HD LYS 1 1HD LYS 1 -12.094 9.379 3.774 11 1HE LYS 1 2HE LYS 1 -14.102 7.852 5.382 12 2HE LYS 1 1HE LYS 1 -14.707 9.135 4.315 13 1HZ LYS 1 1HZ LYS 1 -13.551 6.605 3.624 14 2HZ LYS 1 2HZ LYS 1 -12.762 7.894 2.850 15 3HZ LYS 1 3HZ LYS 1 -14.435 7.681 2.658 16 H TRP 2 H TRP 2 -7.431 7.816 7.114 17 HA TRP 2 HA TRP 2 -5.691 9.967 6.246 18 1HB TRP 2 2HB TRP 2 -6.595 10.024 8.911 19 2HB TRP 2 1HB TRP 2 -4.932 9.440 8.987 20 HD1 TRP 2 HD1 TRP 2 -4.082 11.119 6.279 21 HE1 TRP 2 HE1 TRP 2 -3.615 13.640 6.558 22 HE3 TRP 2 HE3 TRP 2 -6.526 11.979 10.671 23 HZ2 TRP 2 HZ2 TRP 2 -4.205 15.746 8.407 24 HZ3 TRP 2 HZ3 TRP 2 -6.563 14.249 11.672 25 HH2 TRP 2 HH2 TRP 2 -5.405 16.132 10.546 26 H LYS 3 H LYS 3 -3.454 9.158 7.799 27 HA LYS 3 HA LYS 3 -2.131 7.271 6.356 28 1HB LYS 3 2HB LYS 3 -2.080 8.291 9.077 29 2HB LYS 3 1HB LYS 3 -1.454 6.644 8.998 30 1HG LYS 3 2HG LYS 3 0.290 7.233 7.567 31 2HG LYS 3 1HG LYS 3 -0.551 8.663 6.968 32 1HD LYS 3 2HD LYS 3 -0.016 8.697 9.866 33 2HD LYS 3 1HD LYS 3 1.432 8.718 8.859 34 1HE LYS 3 2HE LYS 3 -0.454 10.510 7.674 35 2HE LYS 3 1HE LYS 3 -0.347 10.891 9.406 36 1HZ LYS 3 1HZ LYS 3 1.791 10.839 7.385 37 2HZ LYS 3 2HZ LYS 3 2.173 10.488 9.003 38 3HZ LYS 3 3HZ LYS 3 1.488 11.988 8.595 39 H LEU 4 H LEU 4 -4.654 6.582 8.654 40 HA LEU 4 HA LEU 4 -4.437 3.954 9.327 41 1HB LEU 4 2HB LEU 4 -6.325 5.410 9.867 42 2HB LEU 4 1HB LEU 4 -6.868 5.342 8.190 43 HG LEU 4 HG LEU 4 -7.100 2.863 8.411 44 1HD1 LEU 4 1HD1 LEU 4 -7.247 2.632 11.230 45 2HD1 LEU 4 2HD1 LEU 4 -5.709 3.421 10.878 46 3HD1 LEU 4 3HD1 LEU 4 -6.084 1.857 10.153 47 1HD2 LEU 4 1HD2 LEU 4 -8.991 3.106 10.272 48 2HD2 LEU 4 2HD2 LEU 4 -9.169 3.873 8.695 49 3HD2 LEU 4 3HD2 LEU 4 -8.631 4.821 10.081 50 H PHE 5 H PHE 5 -6.005 4.882 6.279 51 HA PHE 5 HA PHE 5 -5.905 2.145 5.274 52 1HB PHE 5 2HB PHE 5 -7.146 4.685 4.661 53 2HB PHE 5 1HB PHE 5 -6.526 3.923 3.196 54 HD1 PHE 5 HD1 PHE 5 -7.791 2.348 6.332 55 HD2 PHE 5 HD2 PHE 5 -8.432 2.996 2.134 56 HE1 PHE 5 HE1 PHE 5 -9.673 0.734 6.371 57 HE2 PHE 5 HE2 PHE 5 -10.314 1.382 2.173 58 HZ PHE 5 HZ PHE 5 -10.934 0.250 4.293 59 H LYS 6 H LYS 6 -3.849 4.903 5.013 60 HA LYS 6 HA LYS 6 -2.552 4.254 2.529 61 1HB LYS 6 2HB LYS 6 -2.367 6.152 4.690 62 2HB LYS 6 1HB LYS 6 -0.750 5.580 4.271 63 1HG LYS 6 2HG LYS 6 -1.938 5.944 1.796 64 2HG LYS 6 1HG LYS 6 -2.571 7.293 2.740 65 1HD LYS 6 2HD LYS 6 -0.147 7.688 3.497 66 2HD LYS 6 1HD LYS 6 0.318 6.593 2.194 67 1HE LYS 6 2HE LYS 6 0.414 8.732 1.174 68 2HE LYS 6 1HE LYS 6 -1.185 8.134 0.696 69 1HZ LYS 6 1HZ LYS 6 -1.245 9.318 3.287 70 2HZ LYS 6 2HZ LYS 6 -2.180 9.685 1.919 71 3HZ LYS 6 3HZ LYS 6 -0.665 10.420 2.137 72 H LYS 7 H LYS 7 -2.560 2.554 5.424 73 HA LYS 7 HA LYS 7 0.104 1.319 4.811 74 1HB LYS 7 2HB LYS 7 -1.323 1.426 7.480 75 2HB LYS 7 1HB LYS 7 0.368 1.025 7.179 76 1HG LYS 7 2HG LYS 7 0.594 3.379 6.194 77 2HG LYS 7 1HG LYS 7 -0.976 3.717 6.921 78 1HD LYS 7 2HD LYS 7 -0.121 3.807 9.019 79 2HD LYS 7 1HD LYS 7 0.907 2.399 8.751 80 1HE LYS 7 2HE LYS 7 1.611 4.977 7.376 81 2HE LYS 7 1HE LYS 7 2.028 4.764 9.088 82 1HZ LYS 7 1HZ LYS 7 3.266 3.604 6.834 83 2HZ LYS 7 2HZ LYS 7 2.592 2.365 7.780 84 3HZ LYS 7 3HZ LYS 7 3.698 3.457 8.466 85 H ILE 8 H ILE 8 -3.031 0.773 4.301 86 HA ILE 8 HA ILE 8 -3.510 -1.810 5.504 87 HB ILE 8 HB ILE 8 -4.654 -0.213 3.210 88 1HG1 ILE 8 2HG1 ILE 8 -4.992 0.432 5.653 89 2HG1 ILE 8 1HG1 ILE 8 -6.473 0.170 4.731 90 1HG2 ILE 8 1HG2 ILE 8 -6.560 -2.083 3.698 91 2HG2 ILE 8 2HG2 ILE 8 -5.107 -3.052 3.939 92 3HG2 ILE 8 3HG2 ILE 8 -5.372 -2.227 2.404 93 1HD1 ILE 8 1HD1 ILE 8 -5.148 -1.914 6.494 94 2HD1 ILE 8 2HD1 ILE 8 -6.679 -2.093 5.635 95 3HD1 ILE 8 3HD1 ILE 8 -6.541 -0.939 6.962 96 H GLY 9 H GLY 9 -1.780 -0.768 2.632 97 1HA GLY 9 2HA GLY 9 -0.771 -3.465 2.213 98 2HA GLY 9 1HA GLY 9 -1.898 -2.974 0.952 99 H ILE 10 H ILE 10 -1.248 -0.280 0.636 100 HA ILE 10 HA ILE 10 1.189 -0.456 -0.913 101 HB ILE 10 HB ILE 10 -1.027 0.920 -1.120 102 1HG1 ILE 10 2HG1 ILE 10 1.153 2.656 -1.985 103 2HG1 ILE 10 1HG1 ILE 10 1.440 0.959 -2.374 104 1HG2 ILE 10 1HG2 ILE 10 0.794 2.884 0.289 105 2HG2 ILE 10 2HG2 ILE 10 -0.676 2.193 0.979 106 3HG2 ILE 10 3HG2 ILE 10 -0.775 3.255 -0.425 107 1HD1 ILE 10 1HD1 ILE 10 0.042 1.197 -4.126 108 2HD1 ILE 10 2HD1 ILE 10 -0.411 2.819 -3.601 109 3HD1 ILE 10 3HD1 ILE 10 -1.274 1.416 -2.970 110 H GLY 11 H GLY 11 0.298 1.063 2.104 111 1HA GLY 11 2HA GLY 11 2.534 2.601 2.697 112 2HA GLY 11 1HA GLY 11 1.687 1.684 3.933 113 H LYS 12 H LYS 12 2.205 -0.816 3.539 114 HA LYS 12 HA LYS 12 5.006 -1.167 4.189 115 1HB LYS 12 2HB LYS 12 4.336 -3.506 4.382 116 2HB LYS 12 1HB LYS 12 3.038 -2.501 5.029 117 1HG LYS 12 2HG LYS 12 1.841 -2.640 2.884 118 2HG LYS 12 1HG LYS 12 3.140 -3.628 2.215 119 1HD LYS 12 2HD LYS 12 2.694 -5.204 4.224 120 2HD LYS 12 1HD LYS 12 1.168 -4.334 4.383 121 1HE LYS 12 2HE LYS 12 0.457 -4.982 2.183 122 2HE LYS 12 1HE LYS 12 2.075 -5.587 1.772 123 1HZ LYS 12 1HZ LYS 12 1.846 -7.104 3.729 124 2HZ LYS 12 2HZ LYS 12 0.802 -7.455 2.437 125 3HZ LYS 12 3HZ LYS 12 0.212 -6.659 3.817 126 H PHE 13 H PHE 13 3.267 -0.989 1.289 127 HA PHE 13 HA PHE 13 4.821 -2.732 -0.411 128 1HB PHE 13 2HB PHE 13 2.459 -1.652 -0.577 129 2HB PHE 13 1HB PHE 13 3.309 -0.263 -1.232 130 HD1 PHE 13 HD1 PHE 13 4.310 -0.311 -3.418 131 HD2 PHE 13 HD2 PHE 13 2.457 -3.817 -1.772 132 HE1 PHE 13 HE1 PHE 13 4.393 -1.400 -5.649 133 HE2 PHE 13 HE2 PHE 13 2.542 -4.910 -4.001 134 HZ PHE 13 HZ PHE 13 3.508 -3.697 -5.941 135 H LEU 14 H LEU 14 4.825 0.693 0.298 136 HA LEU 14 HA LEU 14 6.926 1.436 -1.520 137 1HB LEU 14 2HB LEU 14 5.081 2.737 -0.047 138 2HB LEU 14 1HB LEU 14 6.490 2.965 0.991 139 HG LEU 14 HG LEU 14 7.759 3.839 -0.956 140 1HD1 LEU 14 1HD1 LEU 14 6.872 2.970 -2.900 141 2HD1 LEU 14 2HD1 LEU 14 6.045 4.529 -2.888 142 3HD1 LEU 14 3HD1 LEU 14 5.211 3.083 -2.317 143 1HD2 LEU 14 1HD2 LEU 14 7.029 5.835 -0.211 144 2HD2 LEU 14 2HD2 LEU 14 5.548 5.088 0.390 145 3HD2 LEU 14 3HD2 LEU 14 5.622 5.694 -1.265 146 H HIS 15 H HIS 15 6.990 -0.177 1.502 147 HA HIS 15 HA HIS 15 9.411 0.673 2.659 148 1HB HIS 15 2HB HIS 15 7.628 -1.615 2.721 149 2HB HIS 15 1HB HIS 15 9.305 -2.127 2.909 150 HD1 HIS 15 HD1 HIS 15 10.419 0.294 4.456 151 HD2 HIS 15 HD2 HIS 15 6.804 -1.567 5.384 152 HE1 HIS 15 HE1 HIS 15 9.934 0.839 6.881 153 H SER 16 H SER 16 8.820 -1.043 -0.257 154 HA SER 16 HA SER 16 11.521 -2.111 -0.591 155 1HB SER 16 2HB SER 16 9.589 -3.205 -1.601 156 2HB SER 16 1HB SER 16 9.139 -1.712 -2.420 157 HG SER 16 HG SER 16 11.098 -3.574 -3.020 158 H ALA 17 H ALA 17 9.751 0.755 -1.395 159 HA ALA 17 HA ALA 17 11.613 1.815 -3.345 160 1HB ALA 17 1HB ALA 17 9.941 3.673 -1.770 161 2HB ALA 17 2HB ALA 17 9.054 2.329 -2.489 162 3HB ALA 17 3HB ALA 17 9.992 3.417 -3.515 163 H LYS 18 H LYS 18 11.777 1.412 0.006 164 HA LYS 18 HA LYS 18 13.214 3.806 0.754 165 1HB LYS 18 2HB LYS 18 12.144 1.478 1.945 166 2HB LYS 18 1HB LYS 18 13.870 1.462 2.317 167 1HG LYS 18 2HG LYS 18 12.988 4.138 2.647 168 2HG LYS 18 1HG LYS 18 11.808 3.110 3.459 169 1HD LYS 18 2HD LYS 18 14.765 2.677 3.856 170 2HD LYS 18 1HD LYS 18 13.885 3.870 4.814 171 1HE LYS 18 2HE LYS 18 13.099 0.941 4.583 172 2HE LYS 18 1HE LYS 18 13.967 1.655 5.958 173 1HZ LYS 18 1HZ LYS 18 12.047 3.401 5.795 174 2HZ LYS 18 2HZ LYS 18 11.814 1.946 6.639 175 3HZ LYS 18 3HZ LYS 18 11.211 2.122 5.060 176 H LYS 19 H LYS 19 14.042 0.788 -0.695 177 HA LYS 19 HA LYS 19 16.918 0.971 -0.251 178 1HB LYS 19 2HB LYS 19 16.077 -1.202 -0.500 179 2HB LYS 19 1HB LYS 19 14.978 -0.728 -1.794 180 1HG LYS 19 2HG LYS 19 16.818 -2.038 -2.721 181 2HG LYS 19 1HG LYS 19 16.932 -0.371 -3.287 182 1HD LYS 19 2HD LYS 19 19.142 -1.159 -2.578 183 2HD LYS 19 1HD LYS 19 18.578 0.107 -1.487 184 1HE LYS 19 2HE LYS 19 17.676 -2.509 -0.578 185 2HE LYS 19 1HE LYS 19 19.444 -2.452 -0.728 186 1HZ LYS 19 1HZ LYS 19 19.050 -1.513 1.348 187 2HZ LYS 19 2HZ LYS 19 17.668 -0.675 0.826 188 3HZ LYS 19 3HZ LYS 19 19.211 -0.157 0.344 189 H PHE 20 H PHE 20 14.742 2.534 -2.293 190 HA PHE 20 HA PHE 20 16.909 3.201 -4.253 191 1HB PHE 20 2HB PHE 20 13.892 3.086 -4.596 192 2HB PHE 20 1HB PHE 20 15.053 3.465 -5.869 193 HD1 PHE 20 HD1 PHE 20 17.237 1.577 -5.308 194 HD2 PHE 20 HD2 PHE 20 12.984 0.983 -5.187 195 HE1 PHE 20 HE1 PHE 20 17.564 -0.840 -5.743 196 HE2 PHE 20 HE2 PHE 20 13.312 -1.437 -5.622 197 HZ PHE 20 HZ PHE 20 15.601 -2.347 -5.901 198 1HN NH2 21 1HN NH2 21 15.790 4.508 -1.577 199 2HN NH2 21 2HN NH2 21 15.557 6.128 -2.028 Start of MODEL 16 1 1H LYS 1 1H LYS 1 -7.271 -16.183 -2.916 2 2H LYS 1 2H LYS 1 -7.310 -14.668 -2.149 3 3H LYS 1 3H LYS 1 -7.940 -16.037 -1.364 4 HA LYS 1 HA LYS 1 -5.615 -15.207 -0.669 5 1HB LYS 1 2HB LYS 1 -5.006 -17.708 -0.492 6 2HB LYS 1 1HB LYS 1 -6.559 -17.223 0.186 7 1HG LYS 1 2HG LYS 1 -7.646 -17.863 -1.978 8 2HG LYS 1 1HG LYS 1 -6.088 -18.479 -2.531 9 1HD LYS 1 2HD LYS 1 -6.324 -20.385 -1.345 10 2HD LYS 1 1HD LYS 1 -6.770 -19.498 0.115 11 1HE LYS 1 2HE LYS 1 -9.077 -19.413 -0.523 12 2HE LYS 1 1HE LYS 1 -8.708 -19.940 -2.178 13 1HZ LYS 1 1HZ LYS 1 -8.545 -21.495 0.328 14 2HZ LYS 1 2HZ LYS 1 -7.647 -21.949 -1.041 15 3HZ LYS 1 3HZ LYS 1 -9.344 -21.894 -1.114 16 H TRP 2 H TRP 2 -4.953 -14.062 -2.848 17 HA TRP 2 HA TRP 2 -2.705 -15.616 -3.983 18 1HB TRP 2 2HB TRP 2 -5.278 -15.189 -5.275 19 2HB TRP 2 1HB TRP 2 -3.959 -14.514 -6.231 20 HD1 TRP 2 HD1 TRP 2 -5.737 -17.354 -6.615 21 HE1 TRP 2 HE1 TRP 2 -4.362 -19.473 -7.132 22 HE3 TRP 2 HE3 TRP 2 -1.130 -15.837 -5.012 23 HZ2 TRP 2 HZ2 TRP 2 -1.670 -20.404 -6.898 24 HZ3 TRP 2 HZ3 TRP 2 0.820 -17.361 -5.172 25 HH2 TRP 2 HH2 TRP 2 0.556 -19.639 -6.111 26 H LYS 3 H LYS 3 -2.196 -13.877 -6.112 27 HA LYS 3 HA LYS 3 -0.801 -11.743 -4.833 28 1HB LYS 3 2HB LYS 3 -0.567 -13.024 -7.121 29 2HB LYS 3 1HB LYS 3 -1.582 -11.714 -7.726 30 1HG LYS 3 2HG LYS 3 0.232 -10.398 -7.839 31 2HG LYS 3 1HG LYS 3 0.399 -10.521 -6.087 32 1HD LYS 3 2HD LYS 3 1.700 -12.597 -6.349 33 2HD LYS 3 1HD LYS 3 1.531 -12.484 -8.101 34 1HE LYS 3 2HE LYS 3 3.620 -11.473 -7.789 35 2HE LYS 3 1HE LYS 3 2.553 -10.057 -7.707 36 1HZ LYS 3 1HZ LYS 3 2.419 -10.322 -5.316 37 2HZ LYS 3 2HZ LYS 3 4.043 -10.160 -5.788 38 3HZ LYS 3 3HZ LYS 3 3.423 -11.687 -5.378 39 H LEU 4 H LEU 4 -4.112 -11.939 -5.464 40 HA LEU 4 HA LEU 4 -4.703 -9.299 -6.391 41 1HB LEU 4 2HB LEU 4 -6.813 -10.138 -6.267 42 2HB LEU 4 1HB LEU 4 -6.051 -11.640 -5.763 43 HG LEU 4 HG LEU 4 -6.793 -9.495 -3.766 44 1HD1 LEU 4 1HD1 LEU 4 -8.861 -10.020 -4.874 45 2HD1 LEU 4 2HD1 LEU 4 -8.843 -10.922 -3.359 46 3HD1 LEU 4 3HD1 LEU 4 -8.486 -11.743 -4.879 47 1HD2 LEU 4 1HD2 LEU 4 -6.514 -11.212 -2.167 48 2HD2 LEU 4 2HD2 LEU 4 -5.195 -11.492 -3.303 49 3HD2 LEU 4 3HD2 LEU 4 -6.651 -12.485 -3.381 50 H PHE 5 H PHE 5 -3.622 -10.474 -3.376 51 HA PHE 5 HA PHE 5 -4.583 -8.212 -1.779 52 1HB PHE 5 2HB PHE 5 -3.449 -10.848 -1.461 53 2HB PHE 5 1HB PHE 5 -2.606 -9.690 -0.434 54 HD1 PHE 5 HD1 PHE 5 -5.463 -11.775 -0.710 55 HD2 PHE 5 HD2 PHE 5 -4.151 -8.001 0.864 56 HE1 PHE 5 HE1 PHE 5 -7.375 -11.769 0.872 57 HE2 PHE 5 HE2 PHE 5 -6.060 -7.994 2.448 58 HZ PHE 5 HZ PHE 5 -7.672 -9.879 2.452 59 H LYS 6 H LYS 6 -1.806 -8.973 -3.651 60 HA LYS 6 HA LYS 6 0.261 -7.568 -2.372 61 1HB LYS 6 2HB LYS 6 1.371 -7.918 -4.366 62 2HB LYS 6 1HB LYS 6 0.003 -8.994 -4.628 63 1HG LYS 6 2HG LYS 6 -1.178 -7.202 -5.852 64 2HG LYS 6 1HG LYS 6 0.187 -6.118 -5.582 65 1HD LYS 6 2HD LYS 6 0.858 -8.741 -6.790 66 2HD LYS 6 1HD LYS 6 -0.076 -7.648 -7.810 67 1HE LYS 6 2HE LYS 6 1.930 -6.061 -6.568 68 2HE LYS 6 1HE LYS 6 2.731 -7.522 -7.182 69 1HZ LYS 6 1HZ LYS 6 2.142 -5.470 -8.745 70 2HZ LYS 6 2HZ LYS 6 0.682 -6.328 -8.881 71 3HZ LYS 6 3HZ LYS 6 2.149 -7.069 -9.308 72 H LYS 7 H LYS 7 -2.605 -6.265 -3.723 73 HA LYS 7 HA LYS 7 -1.402 -3.548 -3.958 74 1HB LYS 7 2HB LYS 7 -4.007 -4.809 -4.849 75 2HB LYS 7 1HB LYS 7 -3.655 -3.091 -5.042 76 1HG LYS 7 2HG LYS 7 -1.380 -4.255 -6.060 77 2HG LYS 7 1HG LYS 7 -2.632 -5.393 -6.560 78 1HD LYS 7 2HD LYS 7 -3.584 -3.910 -8.000 79 2HD LYS 7 1HD LYS 7 -3.335 -2.546 -6.910 80 1HE LYS 7 2HE LYS 7 -1.318 -2.006 -7.849 81 2HE LYS 7 1HE LYS 7 -0.859 -3.708 -8.067 82 1HZ LYS 7 1HZ LYS 7 -2.400 -3.900 -9.879 83 2HZ LYS 7 2HZ LYS 7 -1.369 -2.585 -10.188 84 3HZ LYS 7 3HZ LYS 7 -2.956 -2.315 -9.644 85 H ILE 8 H ILE 8 -3.185 -5.457 -1.795 86 HA ILE 8 HA ILE 8 -4.756 -3.273 -0.608 87 HB ILE 8 HB ILE 8 -4.138 -6.067 0.402 88 1HG1 ILE 8 2HG1 ILE 8 -6.313 -5.053 -1.456 89 2HG1 ILE 8 1HG1 ILE 8 -5.053 -6.221 -1.850 90 1HG2 ILE 8 1HG2 ILE 8 -6.746 -4.763 0.899 91 2HG2 ILE 8 2HG2 ILE 8 -5.371 -4.015 1.712 92 3HG2 ILE 8 3HG2 ILE 8 -5.738 -5.717 1.987 93 1HD1 ILE 8 1HD1 ILE 8 -7.576 -6.882 -0.973 94 2HD1 ILE 8 2HD1 ILE 8 -6.643 -6.943 0.522 95 3HD1 ILE 8 3HD1 ILE 8 -6.167 -7.933 -0.856 96 H GLY 9 H GLY 9 -1.522 -4.231 -0.458 97 1HA GLY 9 2HA GLY 9 -1.231 -2.934 2.222 98 2HA GLY 9 1HA GLY 9 -0.221 -4.292 1.725 99 H ILE 10 H ILE 10 -1.214 -1.356 -0.071 100 HA ILE 10 HA ILE 10 1.262 -0.980 -1.359 101 HB ILE 10 HB ILE 10 0.356 1.310 -1.691 102 1HG1 ILE 10 2HG1 ILE 10 -1.695 0.346 0.308 103 2HG1 ILE 10 1HG1 ILE 10 -0.637 1.747 0.460 104 1HG2 ILE 10 1HG2 ILE 10 -1.336 0.611 -3.122 105 2HG2 ILE 10 2HG2 ILE 10 -1.963 -0.557 -1.959 106 3HG2 ILE 10 3HG2 ILE 10 -0.479 -0.906 -2.847 107 1HD1 ILE 10 1HD1 ILE 10 -2.877 2.477 -0.193 108 2HD1 ILE 10 2HD1 ILE 10 -2.852 1.389 -1.580 109 3HD1 ILE 10 3HD1 ILE 10 -1.751 2.766 -1.518 110 H GLY 11 H GLY 11 0.012 0.417 1.606 111 1HA GLY 11 2HA GLY 11 2.015 2.209 2.299 112 2HA GLY 11 1HA GLY 11 1.158 1.252 3.500 113 H LYS 12 H LYS 12 2.000 -1.260 2.877 114 HA LYS 12 HA LYS 12 4.680 -1.322 4.010 115 1HB LYS 12 2HB LYS 12 3.150 -3.025 4.663 116 2HB LYS 12 1HB LYS 12 2.673 -3.338 2.993 117 1HG LYS 12 2HG LYS 12 5.547 -3.688 3.444 118 2HG LYS 12 1HG LYS 12 4.559 -4.781 4.412 119 1HD LYS 12 2HD LYS 12 3.518 -4.584 1.713 120 2HD LYS 12 1HD LYS 12 5.214 -5.074 1.694 121 1HE LYS 12 2HE LYS 12 3.724 -7.053 1.867 122 2HE LYS 12 1HE LYS 12 4.688 -6.870 3.346 123 1HZ LYS 12 1HZ LYS 12 2.902 -5.759 4.418 124 2HZ LYS 12 2HZ LYS 12 2.255 -7.176 3.742 125 3HZ LYS 12 3HZ LYS 12 1.994 -5.677 2.988 126 H PHE 13 H PHE 13 3.401 -1.137 0.871 127 HA PHE 13 HA PHE 13 5.434 -2.553 -0.604 128 1HB PHE 13 2HB PHE 13 2.996 -1.624 -1.144 129 2HB PHE 13 1HB PHE 13 3.913 -0.228 -1.703 130 HD1 PHE 13 HD1 PHE 13 3.438 -3.884 -2.138 131 HD2 PHE 13 HD2 PHE 13 5.207 -0.298 -3.702 132 HE1 PHE 13 HE1 PHE 13 3.999 -5.079 -4.241 133 HE2 PHE 13 HE2 PHE 13 5.770 -1.489 -5.805 134 HZ PHE 13 HZ PHE 13 5.166 -3.880 -6.074 135 H LEU 14 H LEU 14 4.881 0.818 0.202 136 HA LEU 14 HA LEU 14 7.156 1.896 -1.150 137 1HB LEU 14 2HB LEU 14 4.967 2.760 0.416 138 2HB LEU 14 1HB LEU 14 6.412 3.381 1.213 139 HG LEU 14 HG LEU 14 7.113 4.551 -0.735 140 1HD1 LEU 14 1HD1 LEU 14 6.873 3.184 -2.580 141 2HD1 LEU 14 2HD1 LEU 14 5.484 4.242 -2.832 142 3HD1 LEU 14 3HD1 LEU 14 5.262 2.650 -2.105 143 1HD2 LEU 14 1HD2 LEU 14 5.360 6.096 -1.025 144 2HD2 LEU 14 2HD2 LEU 14 4.980 5.352 0.528 145 3HD2 LEU 14 3HD2 LEU 14 4.121 4.845 -0.927 146 H HIS 15 H HIS 15 6.890 0.125 1.779 147 HA HIS 15 HA HIS 15 9.128 1.102 3.233 148 1HB HIS 15 2HB HIS 15 7.766 -1.573 2.928 149 2HB HIS 15 1HB HIS 15 9.166 -1.397 3.985 150 HD1 HIS 15 HD1 HIS 15 8.063 1.721 4.586 151 HD2 HIS 15 HD2 HIS 15 6.216 -1.930 5.389 152 HE1 HIS 15 HE1 HIS 15 6.388 2.157 6.429 153 H SER 16 H SER 16 8.845 -1.042 0.509 154 HA SER 16 HA SER 16 11.657 -1.800 0.414 155 1HB SER 16 2HB SER 16 9.728 -3.140 -0.461 156 2HB SER 16 1HB SER 16 9.469 -1.891 -1.679 157 HG SER 16 HG SER 16 10.775 -3.679 -2.399 158 H ALA 17 H ALA 17 9.659 0.740 -0.842 159 HA ALA 17 HA ALA 17 11.098 1.727 -3.027 160 1HB ALA 17 1HB ALA 17 8.922 2.549 -2.085 161 2HB ALA 17 2HB ALA 17 10.049 3.858 -2.444 162 3HB ALA 17 3HB ALA 17 9.826 3.317 -0.781 163 H LYS 18 H LYS 18 11.999 1.647 0.297 164 HA LYS 18 HA LYS 18 13.886 3.787 0.394 165 1HB LYS 18 2HB LYS 18 12.910 2.396 2.275 166 2HB LYS 18 1HB LYS 18 14.019 1.109 1.800 167 1HG LYS 18 2HG LYS 18 15.210 3.805 2.190 168 2HG LYS 18 1HG LYS 18 14.663 2.968 3.643 169 1HD LYS 18 2HD LYS 18 16.363 1.558 1.588 170 2HD LYS 18 1HD LYS 18 17.094 2.542 2.855 171 1HE LYS 18 2HE LYS 18 17.012 0.583 4.056 172 2HE LYS 18 1HE LYS 18 15.324 1.056 4.325 173 1HZ LYS 18 1HZ LYS 18 15.657 -0.138 1.762 174 2HZ LYS 18 2HZ LYS 18 14.617 -0.587 3.026 175 3HZ LYS 18 3HZ LYS 18 16.206 -1.186 2.977 176 H LYS 19 H LYS 19 13.977 0.776 -1.234 177 HA LYS 19 HA LYS 19 16.908 0.594 -1.370 178 1HB LYS 19 2HB LYS 19 15.580 -1.423 -1.258 179 2HB LYS 19 1HB LYS 19 14.598 -0.907 -2.628 180 1HG LYS 19 2HG LYS 19 16.042 -1.938 -4.007 181 2HG LYS 19 1HG LYS 19 17.296 -0.813 -3.487 182 1HD LYS 19 2HD LYS 19 18.188 -2.952 -3.001 183 2HD LYS 19 1HD LYS 19 17.595 -2.358 -1.450 184 1HE LYS 19 2HE LYS 19 15.388 -3.584 -2.021 185 2HE LYS 19 1HE LYS 19 16.338 -4.428 -3.262 186 1HZ LYS 19 1HZ LYS 19 16.308 -5.457 -0.950 187 2HZ LYS 19 2HZ LYS 19 17.298 -4.161 -0.476 188 3HZ LYS 19 3HZ LYS 19 17.827 -5.242 -1.674 189 H PHE 20 H PHE 20 14.381 2.108 -3.120 190 HA PHE 20 HA PHE 20 16.204 2.549 -5.464 191 1HB PHE 20 2HB PHE 20 13.199 2.893 -5.366 192 2HB PHE 20 1HB PHE 20 14.220 2.690 -6.788 193 HD1 PHE 20 HD1 PHE 20 12.151 1.024 -4.419 194 HD2 PHE 20 HD2 PHE 20 15.600 0.468 -6.919 195 HE1 PHE 20 HE1 PHE 20 11.849 -1.433 -4.291 196 HE2 PHE 20 HE2 PHE 20 15.298 -1.989 -6.791 197 HZ PHE 20 HZ PHE 20 13.421 -2.940 -5.477 198 1HN NH2 21 1HN NH2 21 16.784 4.728 -5.879 199 2HN NH2 21 2HN NH2 21 16.113 6.068 -5.084 Start of MODEL 17 1 1H LYS 1 1H LYS 1 -10.774 8.638 8.513 2 2H LYS 1 2H LYS 1 -12.400 8.605 8.999 3 3H LYS 1 3H LYS 1 -11.907 9.636 7.742 4 HA LYS 1 HA LYS 1 -11.291 6.845 7.278 5 1HB LYS 1 2HB LYS 1 -13.797 7.585 8.414 6 2HB LYS 1 1HB LYS 1 -14.085 7.243 6.708 7 1HG LYS 1 2HG LYS 1 -13.625 5.028 6.945 8 2HG LYS 1 1HG LYS 1 -12.285 5.328 8.052 9 1HD LYS 1 2HD LYS 1 -14.973 5.966 9.118 10 2HD LYS 1 1HD LYS 1 -14.662 4.253 8.827 11 1HE LYS 1 2HE LYS 1 -12.318 5.012 10.033 12 2HE LYS 1 1HE LYS 1 -13.496 6.042 10.869 13 1HZ LYS 1 1HZ LYS 1 -13.840 3.126 10.409 14 2HZ LYS 1 2HZ LYS 1 -14.868 4.141 11.305 15 3HZ LYS 1 3HZ LYS 1 -13.299 3.802 11.867 16 H TRP 2 H TRP 2 -10.112 7.744 5.507 17 HA TRP 2 HA TRP 2 -11.774 8.514 3.206 18 1HB TRP 2 2HB TRP 2 -10.927 10.709 2.980 19 2HB TRP 2 1HB TRP 2 -11.299 10.557 4.695 20 HD1 TRP 2 HD1 TRP 2 -8.535 11.344 2.355 21 HE1 TRP 2 HE1 TRP 2 -6.321 11.614 3.647 22 HE3 TRP 2 HE3 TRP 2 -9.926 9.458 6.884 23 HZ2 TRP 2 HZ2 TRP 2 -5.278 11.104 6.266 24 HZ3 TRP 2 HZ3 TRP 2 -8.309 9.361 8.762 25 HH2 TRP 2 HH2 TRP 2 -5.988 10.180 8.457 26 H LYS 3 H LYS 3 -9.548 9.712 1.850 27 HA LYS 3 HA LYS 3 -8.436 7.592 0.451 28 1HB LYS 3 2HB LYS 3 -7.578 10.398 1.063 29 2HB LYS 3 1HB LYS 3 -6.533 9.370 0.084 30 1HG LYS 3 2HG LYS 3 -8.200 9.082 -1.586 31 2HG LYS 3 1HG LYS 3 -9.470 9.706 -0.534 32 1HD LYS 3 2HD LYS 3 -9.086 11.609 -1.773 33 2HD LYS 3 1HD LYS 3 -7.859 11.851 -0.528 34 1HE LYS 3 2HE LYS 3 -6.735 12.170 -2.632 35 2HE LYS 3 1HE LYS 3 -6.258 10.555 -2.077 36 1HZ LYS 3 1HZ LYS 3 -7.205 9.698 -3.878 37 2HZ LYS 3 2HZ LYS 3 -7.691 11.238 -4.400 38 3HZ LYS 3 3HZ LYS 3 -8.709 10.318 -3.399 39 H LEU 4 H LEU 4 -7.568 8.574 3.647 40 HA LEU 4 HA LEU 4 -4.894 7.850 3.904 41 1HB LEU 4 2HB LEU 4 -5.776 8.580 5.892 42 2HB LEU 4 1HB LEU 4 -7.329 7.804 5.604 43 HG LEU 4 HG LEU 4 -6.424 5.643 6.248 44 1HD1 LEU 4 1HD1 LEU 4 -3.948 6.892 5.567 45 2HD1 LEU 4 2HD1 LEU 4 -4.232 5.204 5.993 46 3HD1 LEU 4 3HD1 LEU 4 -3.846 6.378 7.251 47 1HD2 LEU 4 1HD2 LEU 4 -7.073 6.542 8.256 48 2HD2 LEU 4 2HD2 LEU 4 -6.103 7.998 8.033 49 3HD2 LEU 4 3HD2 LEU 4 -5.339 6.504 8.577 50 H PHE 5 H PHE 5 -7.659 5.769 3.485 51 HA PHE 5 HA PHE 5 -6.504 3.260 4.153 52 1HB PHE 5 2HB PHE 5 -8.820 4.365 2.761 53 2HB PHE 5 1HB PHE 5 -8.301 2.830 2.073 54 HD1 PHE 5 HD1 PHE 5 -7.932 3.928 5.615 55 HD2 PHE 5 HD2 PHE 5 -10.005 1.361 2.863 56 HE1 PHE 5 HE1 PHE 5 -8.976 2.728 7.519 57 HE2 PHE 5 HE2 PHE 5 -11.048 0.162 4.765 58 HZ PHE 5 HZ PHE 5 -10.534 0.845 7.094 59 H LYS 6 H LYS 6 -6.137 5.273 1.356 60 HA LYS 6 HA LYS 6 -5.135 3.274 -0.451 61 1HB LYS 6 2HB LYS 6 -5.127 5.075 -1.840 62 2HB LYS 6 1HB LYS 6 -5.801 5.976 -0.489 63 1HG LYS 6 2HG LYS 6 -3.633 6.760 0.180 64 2HG LYS 6 1HG LYS 6 -2.823 5.650 -0.927 65 1HD LYS 6 2HD LYS 6 -4.136 6.853 -2.797 66 2HD LYS 6 1HD LYS 6 -4.447 8.106 -1.595 67 1HE LYS 6 2HE LYS 6 -2.013 8.385 -1.246 68 2HE LYS 6 1HE LYS 6 -1.700 7.137 -2.469 69 1HZ LYS 6 1HZ LYS 6 -3.341 8.583 -3.861 70 2HZ LYS 6 2HZ LYS 6 -1.701 9.016 -3.766 71 3HZ LYS 6 3HZ LYS 6 -2.851 9.820 -2.810 72 H LYS 7 H LYS 7 -3.872 4.542 2.410 73 HA LYS 7 HA LYS 7 -1.038 4.367 1.715 74 1HB LYS 7 2HB LYS 7 -1.746 5.937 3.401 75 2HB LYS 7 1HB LYS 7 -2.626 4.683 4.275 76 1HG LYS 7 2HG LYS 7 0.096 3.837 3.945 77 2HG LYS 7 1HG LYS 7 0.085 5.465 4.625 78 1HD LYS 7 2HD LYS 7 -1.147 4.807 6.512 79 2HD LYS 7 1HD LYS 7 -1.750 3.348 5.725 80 1HE LYS 7 2HE LYS 7 0.844 2.737 5.631 81 2HE LYS 7 1HE LYS 7 0.901 3.832 7.028 82 1HZ LYS 7 1HZ LYS 7 -1.352 2.012 6.977 83 2HZ LYS 7 2HZ LYS 7 -0.350 2.464 8.273 84 3HZ LYS 7 3HZ LYS 7 0.155 1.262 7.186 85 H ILE 8 H ILE 8 -3.524 2.264 2.882 86 HA ILE 8 HA ILE 8 -1.793 0.251 4.072 87 HB ILE 8 HB ILE 8 -4.655 0.384 3.102 88 1HG1 ILE 8 2HG1 ILE 8 -4.999 0.010 5.610 89 2HG1 ILE 8 1HG1 ILE 8 -3.265 0.276 5.790 90 1HG2 ILE 8 1HG2 ILE 8 -3.010 -1.976 3.688 91 2HG2 ILE 8 2HG2 ILE 8 -4.591 -1.874 2.916 92 3HG2 ILE 8 3HG2 ILE 8 -4.468 -1.886 4.675 93 1HD1 ILE 8 1HD1 ILE 8 -4.906 2.264 4.250 94 2HD1 ILE 8 2HD1 ILE 8 -3.402 2.511 5.138 95 3HD1 ILE 8 3HD1 ILE 8 -4.919 2.310 6.013 96 H GLY 9 H GLY 9 -2.737 1.052 0.829 97 1HA GLY 9 2HA GLY 9 -1.804 -1.600 -0.167 98 2HA GLY 9 1HA GLY 9 -2.749 -0.444 -1.106 99 H ILE 10 H ILE 10 -0.129 0.722 0.839 100 HA ILE 10 HA ILE 10 1.810 0.704 -1.373 101 HB ILE 10 HB ILE 10 0.021 2.577 -1.548 102 1HG1 ILE 10 2HG1 ILE 10 2.595 3.934 -1.733 103 2HG1 ILE 10 1HG1 ILE 10 2.647 2.308 -2.418 104 1HG2 ILE 10 1HG2 ILE 10 0.648 4.637 -0.337 105 2HG2 ILE 10 2HG2 ILE 10 1.904 3.740 0.517 106 3HG2 ILE 10 3HG2 ILE 10 0.205 3.345 0.779 107 1HD1 ILE 10 1HD1 ILE 10 0.206 3.412 -3.287 108 2HD1 ILE 10 2HD1 ILE 10 1.649 3.129 -4.263 109 3HD1 ILE 10 3HD1 ILE 10 1.401 4.694 -3.487 110 H GLY 11 H GLY 11 0.909 1.922 1.772 111 1HA GLY 11 2HA GLY 11 3.297 2.797 2.860 112 2HA GLY 11 1HA GLY 11 2.133 1.885 3.811 113 H LYS 12 H LYS 12 2.242 -0.521 3.451 114 HA LYS 12 HA LYS 12 4.834 -1.549 4.047 115 1HB LYS 12 2HB LYS 12 2.709 -2.624 4.649 116 2HB LYS 12 1HB LYS 12 2.348 -2.882 2.941 117 1HG LYS 12 2HG LYS 12 4.818 -4.019 3.107 118 2HG LYS 12 1HG LYS 12 4.196 -4.355 4.723 119 1HD LYS 12 2HD LYS 12 2.386 -4.853 2.396 120 2HD LYS 12 1HD LYS 12 3.693 -6.000 2.689 121 1HE LYS 12 2HE LYS 12 1.825 -6.833 3.941 122 2HE LYS 12 1HE LYS 12 2.866 -6.043 5.142 123 1HZ LYS 12 1HZ LYS 12 0.479 -5.347 5.220 124 2HZ LYS 12 2HZ LYS 12 0.688 -4.641 3.690 125 3HZ LYS 12 3HZ LYS 12 1.578 -4.071 5.021 126 H PHE 13 H PHE 13 3.373 -0.645 1.116 127 HA PHE 13 HA PHE 13 4.840 -2.357 -0.716 128 1HB PHE 13 2HB PHE 13 2.602 -0.864 -0.789 129 2HB PHE 13 1HB PHE 13 3.730 0.304 -1.467 130 HD1 PHE 13 HD1 PHE 13 5.421 -2.294 -2.496 131 HD2 PHE 13 HD2 PHE 13 1.464 -0.727 -3.066 132 HE1 PHE 13 HE1 PHE 13 5.290 -3.446 -4.690 133 HE2 PHE 13 HE2 PHE 13 1.329 -1.881 -5.264 134 HZ PHE 13 HZ PHE 13 3.241 -3.239 -6.073 135 H LEU 14 H LEU 14 5.109 0.948 0.439 136 HA LEU 14 HA LEU 14 7.384 1.698 -1.149 137 1HB LEU 14 2HB LEU 14 5.564 2.873 0.602 138 2HB LEU 14 1HB LEU 14 7.106 3.025 1.446 139 HG LEU 14 HG LEU 14 8.108 4.158 -0.434 140 1HD1 LEU 14 1HD1 LEU 14 5.671 3.139 -1.837 141 2HD1 LEU 14 2HD1 LEU 14 7.341 3.208 -2.398 142 3HD1 LEU 14 3HD1 LEU 14 6.356 4.671 -2.381 143 1HD2 LEU 14 1HD2 LEU 14 6.058 5.919 -0.805 144 2HD2 LEU 14 2HD2 LEU 14 7.083 5.898 0.631 145 3HD2 LEU 14 3HD2 LEU 14 5.517 5.089 0.655 146 H HIS 15 H HIS 15 7.106 -0.431 1.464 147 HA HIS 15 HA HIS 15 9.454 -0.032 2.975 148 1HB HIS 15 2HB HIS 15 7.657 -2.261 2.227 149 2HB HIS 15 1HB HIS 15 9.254 -2.749 2.789 150 HD1 HIS 15 HD1 HIS 15 9.626 -2.735 5.266 151 HD2 HIS 15 HD2 HIS 15 6.281 -0.491 4.188 152 HE1 HIS 15 HE1 HIS 15 8.516 -2.021 7.427 153 H SER 16 H SER 16 8.967 -1.719 -0.058 154 HA SER 16 HA SER 16 11.776 -2.422 -0.421 155 1HB SER 16 2HB SER 16 9.668 -3.622 -1.262 156 2HB SER 16 1HB SER 16 9.541 -2.336 -2.458 157 HG SER 16 HG SER 16 10.847 -4.449 -2.829 158 H ALA 17 H ALA 17 9.645 0.161 -1.348 159 HA ALA 17 HA ALA 17 11.403 1.310 -3.372 160 1HB ALA 17 1HB ALA 17 9.738 3.182 -3.191 161 2HB ALA 17 2HB ALA 17 9.010 2.346 -1.818 162 3HB ALA 17 3HB ALA 17 8.978 1.607 -3.419 163 H LYS 18 H LYS 18 11.502 1.199 0.000 164 HA LYS 18 HA LYS 18 12.484 3.864 0.566 165 1HB LYS 18 2HB LYS 18 11.519 1.931 2.079 166 2HB LYS 18 1HB LYS 18 13.204 1.412 2.147 167 1HG LYS 18 2HG LYS 18 13.621 3.979 2.680 168 2HG LYS 18 1HG LYS 18 11.945 3.903 3.225 169 1HD LYS 18 2HD LYS 18 12.437 2.194 4.819 170 2HD LYS 18 1HD LYS 18 14.032 1.906 4.119 171 1HE LYS 18 2HE LYS 18 13.946 4.667 4.773 172 2HE LYS 18 1HE LYS 18 13.308 3.789 6.177 173 1HZ LYS 18 1HZ LYS 18 15.189 2.231 5.952 174 2HZ LYS 18 2HZ LYS 18 15.693 3.815 6.306 175 3HZ LYS 18 3HZ LYS 18 15.835 3.210 4.726 176 H LYS 19 H LYS 19 13.827 1.019 -0.786 177 HA LYS 19 HA LYS 19 16.621 1.532 -0.187 178 1HB LYS 19 2HB LYS 19 16.074 -0.698 -0.689 179 2HB LYS 19 1HB LYS 19 14.993 -0.232 -2.003 180 1HG LYS 19 2HG LYS 19 17.000 -1.190 -2.973 181 2HG LYS 19 1HG LYS 19 17.000 0.541 -3.300 182 1HD LYS 19 2HD LYS 19 18.329 0.636 -1.006 183 2HD LYS 19 1HD LYS 19 18.718 -1.034 -1.421 184 1HE LYS 19 2HE LYS 19 19.020 1.050 -3.557 185 2HE LYS 19 1HE LYS 19 20.262 0.944 -2.292 186 1HZ LYS 19 1HZ LYS 19 20.316 -0.617 -4.407 187 2HZ LYS 19 2HZ LYS 19 19.278 -1.556 -3.444 188 3HZ LYS 19 3HZ LYS 19 20.833 -1.159 -2.885 189 H PHE 20 H PHE 20 14.382 3.017 -2.222 190 HA PHE 20 HA PHE 20 16.562 4.130 -3.955 191 1HB PHE 20 2HB PHE 20 13.654 3.501 -4.563 192 2HB PHE 20 1HB PHE 20 14.783 4.237 -5.700 193 HD1 PHE 20 HD1 PHE 20 13.806 1.155 -3.977 194 HD2 PHE 20 HD2 PHE 20 16.702 2.958 -6.586 195 HE1 PHE 20 HE1 PHE 20 14.646 -1.094 -4.598 196 HE2 PHE 20 HE2 PHE 20 17.541 0.709 -7.207 197 HZ PHE 20 HZ PHE 20 16.514 -1.316 -6.213 198 1HN NH2 21 1HN NH2 21 16.277 6.445 -4.500 199 2HN NH2 21 2HN NH2 21 15.271 7.447 -3.571 Start of MODEL 18 1 1H LYS 1 1H LYS 1 -12.531 -10.962 3.198 2 2H LYS 1 2H LYS 1 -12.762 -11.493 1.601 3 3H LYS 1 3H LYS 1 -12.500 -9.845 1.923 4 HA LYS 1 HA LYS 1 -10.246 -10.159 2.427 5 1HB LYS 1 2HB LYS 1 -11.200 -12.304 3.733 6 2HB LYS 1 1HB LYS 1 -10.514 -13.132 2.335 7 1HG LYS 1 2HG LYS 1 -8.340 -12.154 2.743 8 2HG LYS 1 1HG LYS 1 -8.992 -11.133 4.026 9 1HD LYS 1 2HD LYS 1 -9.498 -14.035 4.330 10 2HD LYS 1 1HD LYS 1 -7.812 -13.539 4.481 11 1HE LYS 1 2HE LYS 1 -8.510 -11.815 6.163 12 2HE LYS 1 1HE LYS 1 -10.162 -12.460 6.076 13 1HZ LYS 1 1HZ LYS 1 -7.923 -14.322 6.450 14 2HZ LYS 1 2HZ LYS 1 -9.539 -14.462 6.961 15 3HZ LYS 1 3HZ LYS 1 -8.468 -13.435 7.789 16 H TRP 2 H TRP 2 -9.137 -12.724 1.104 17 HA TRP 2 HA TRP 2 -8.602 -13.479 -1.081 18 1HB TRP 2 2HB TRP 2 -11.289 -12.799 -1.095 19 2HB TRP 2 1HB TRP 2 -10.632 -11.864 -2.439 20 HD1 TRP 2 HD1 TRP 2 -12.499 -14.554 -2.648 21 HE1 TRP 2 HE1 TRP 2 -11.617 -16.487 -4.109 22 HE3 TRP 2 HE3 TRP 2 -7.538 -13.376 -2.768 23 HZ2 TRP 2 HZ2 TRP 2 -9.132 -17.412 -5.188 24 HZ3 TRP 2 HZ3 TRP 2 -5.932 -14.795 -4.014 25 HH2 TRP 2 HH2 TRP 2 -6.722 -16.813 -5.223 26 H LYS 3 H LYS 3 -8.844 -12.001 -3.471 27 HA LYS 3 HA LYS 3 -6.524 -10.590 -3.746 28 1HB LYS 3 2HB LYS 3 -7.558 -9.592 -5.688 29 2HB LYS 3 1HB LYS 3 -8.273 -11.187 -5.463 30 1HG LYS 3 2HG LYS 3 -10.305 -10.232 -5.366 31 2HG LYS 3 1HG LYS 3 -9.809 -9.385 -3.903 32 1HD LYS 3 2HD LYS 3 -9.226 -7.449 -5.055 33 2HD LYS 3 1HD LYS 3 -8.960 -8.310 -6.572 34 1HE LYS 3 2HE LYS 3 -11.518 -8.817 -6.475 35 2HE LYS 3 1HE LYS 3 -11.572 -7.471 -5.319 36 1HZ LYS 3 1HZ LYS 3 -11.818 -6.739 -7.653 37 2HZ LYS 3 2HZ LYS 3 -10.266 -7.345 -7.986 38 3HZ LYS 3 3HZ LYS 3 -10.464 -6.060 -6.892 39 H LEU 4 H LEU 4 -9.350 -9.425 -2.093 40 HA LEU 4 HA LEU 4 -9.187 -6.686 -2.071 41 1HB LEU 4 2HB LEU 4 -10.763 -7.249 -0.541 42 2HB LEU 4 1HB LEU 4 -10.027 -8.827 -0.314 43 HG LEU 4 HG LEU 4 -8.782 -6.411 0.966 44 1HD1 LEU 4 1HD1 LEU 4 -10.548 -7.915 2.729 45 2HD1 LEU 4 2HD1 LEU 4 -11.439 -7.130 1.425 46 3HD1 LEU 4 3HD1 LEU 4 -10.419 -6.171 2.498 47 1HD2 LEU 4 1HD2 LEU 4 -8.775 -8.719 2.602 48 2HD2 LEU 4 2HD2 LEU 4 -7.414 -8.045 1.702 49 3HD2 LEU 4 3HD2 LEU 4 -8.435 -9.281 0.964 50 H PHE 5 H PHE 5 -7.028 -8.897 -0.431 51 HA PHE 5 HA PHE 5 -5.503 -7.245 1.190 52 1HB PHE 5 2HB PHE 5 -5.256 -9.759 -0.255 53 2HB PHE 5 1HB PHE 5 -3.700 -8.959 -0.062 54 HD1 PHE 5 HD1 PHE 5 -5.421 -11.445 1.356 55 HD2 PHE 5 HD2 PHE 5 -3.898 -7.591 2.490 56 HE1 PHE 5 HE1 PHE 5 -5.349 -12.171 3.728 57 HE2 PHE 5 HE2 PHE 5 -3.825 -8.319 4.861 58 HZ PHE 5 HZ PHE 5 -4.550 -10.608 5.481 59 H LYS 6 H LYS 6 -5.652 -7.255 -2.250 60 HA LYS 6 HA LYS 6 -3.174 -6.151 -3.014 61 1HB LYS 6 2HB LYS 6 -4.344 -5.543 -5.024 62 2HB LYS 6 1HB LYS 6 -5.112 -7.010 -4.423 63 1HG LYS 6 2HG LYS 6 -7.066 -5.882 -4.495 64 2HG LYS 6 1HG LYS 6 -6.474 -4.953 -3.118 65 1HD LYS 6 2HD LYS 6 -7.145 -3.407 -4.876 66 2HD LYS 6 1HD LYS 6 -5.389 -3.363 -4.719 67 1HE LYS 6 2HE LYS 6 -5.207 -4.978 -6.622 68 2HE LYS 6 1HE LYS 6 -6.969 -4.887 -6.821 69 1HZ LYS 6 1HZ LYS 6 -5.195 -3.166 -7.936 70 2HZ LYS 6 2HZ LYS 6 -5.696 -2.316 -6.551 71 3HZ LYS 6 3HZ LYS 6 -6.842 -2.843 -7.690 72 H LYS 7 H LYS 7 -5.594 -4.708 -1.076 73 HA LYS 7 HA LYS 7 -4.253 -2.049 -1.412 74 1HB LYS 7 2HB LYS 7 -7.127 -2.868 -1.533 75 2HB LYS 7 1HB LYS 7 -6.750 -1.302 -0.815 76 1HG LYS 7 2HG LYS 7 -5.255 -1.759 -3.278 77 2HG LYS 7 1HG LYS 7 -6.999 -1.831 -3.539 78 1HD LYS 7 2HD LYS 7 -6.302 0.360 -1.763 79 2HD LYS 7 1HD LYS 7 -5.442 0.488 -3.299 80 1HE LYS 7 2HE LYS 7 -7.674 1.616 -3.383 81 2HE LYS 7 1HE LYS 7 -7.582 0.261 -4.526 82 1HZ LYS 7 1HZ LYS 7 -9.238 -0.721 -3.444 83 2HZ LYS 7 2HZ LYS 7 -9.325 0.566 -2.340 84 3HZ LYS 7 3HZ LYS 7 -8.312 -0.760 -2.023 85 H ILE 8 H ILE 8 -4.827 -4.558 0.652 86 HA ILE 8 HA ILE 8 -5.515 -3.073 3.087 87 HB ILE 8 HB ILE 8 -4.854 -5.875 2.247 88 1HG1 ILE 8 2HG1 ILE 8 -7.176 -4.852 2.259 89 2HG1 ILE 8 1HG1 ILE 8 -7.015 -6.341 3.190 90 1HG2 ILE 8 1HG2 ILE 8 -3.521 -5.807 4.214 91 2HG2 ILE 8 2HG2 ILE 8 -5.057 -6.503 4.727 92 3HG2 ILE 8 3HG2 ILE 8 -4.697 -4.811 5.071 93 1HD1 ILE 8 1HD1 ILE 8 -7.635 -5.279 5.075 94 2HD1 ILE 8 2HD1 ILE 8 -7.924 -3.824 4.121 95 3HD1 ILE 8 3HD1 ILE 8 -6.347 -4.093 4.862 96 H GLY 9 H GLY 9 -2.594 -4.608 1.724 97 1HA GLY 9 2HA GLY 9 -0.992 -3.179 3.805 98 2HA GLY 9 1HA GLY 9 -0.498 -4.701 3.063 99 H ILE 10 H ILE 10 -0.843 -1.251 2.538 100 HA ILE 10 HA ILE 10 0.718 -1.507 0.018 101 HB ILE 10 HB ILE 10 -0.232 0.933 -0.148 102 1HG1 ILE 10 2HG1 ILE 10 -2.281 -0.353 1.673 103 2HG1 ILE 10 1HG1 ILE 10 -1.126 0.869 2.206 104 1HG2 ILE 10 1HG2 ILE 10 -1.630 0.038 -1.690 105 2HG2 ILE 10 2HG2 ILE 10 -2.465 -0.941 -0.485 106 3HG2 ILE 10 3HG2 ILE 10 -0.948 -1.506 -1.184 107 1HD1 ILE 10 1HD1 ILE 10 -3.378 1.802 1.581 108 2HD1 ILE 10 2HD1 ILE 10 -3.077 1.279 -0.076 109 3HD1 ILE 10 3HD1 ILE 10 -2.041 2.499 0.666 110 H GLY 11 H GLY 11 0.417 0.211 3.053 111 1HA GLY 11 2HA GLY 11 2.424 2.120 2.863 112 2HA GLY 11 1HA GLY 11 2.077 1.264 4.358 113 H LYS 12 H LYS 12 2.785 -1.292 3.600 114 HA LYS 12 HA LYS 12 5.686 -1.166 3.838 115 1HB LYS 12 2HB LYS 12 5.481 -3.555 4.120 116 2HB LYS 12 1HB LYS 12 4.100 -2.815 4.927 117 1HG LYS 12 2HG LYS 12 2.594 -3.614 3.386 118 2HG LYS 12 1HG LYS 12 3.744 -3.527 2.055 119 1HD LYS 12 2HD LYS 12 3.763 -5.798 2.301 120 2HD LYS 12 1HD LYS 12 4.943 -5.426 3.559 121 1HE LYS 12 2HE LYS 12 3.566 -6.358 5.092 122 2HE LYS 12 1HE LYS 12 2.331 -5.143 4.700 123 1HZ LYS 12 1HZ LYS 12 1.410 -6.470 3.067 124 2HZ LYS 12 2HZ LYS 12 1.815 -7.619 4.249 125 3HZ LYS 12 3HZ LYS 12 2.805 -7.416 2.885 126 H PHE 13 H PHE 13 3.560 -1.104 1.229 127 HA PHE 13 HA PHE 13 5.084 -2.596 -0.724 128 1HB PHE 13 2HB PHE 13 2.583 -1.537 -0.532 129 2HB PHE 13 1HB PHE 13 3.365 -0.330 -1.552 130 HD1 PHE 13 HD1 PHE 13 3.070 -4.043 -1.195 131 HD2 PHE 13 HD2 PHE 13 3.458 -0.695 -3.856 132 HE1 PHE 13 HE1 PHE 13 2.884 -5.571 -3.141 133 HE2 PHE 13 HE2 PHE 13 3.271 -2.223 -5.804 134 HZ PHE 13 HZ PHE 13 2.986 -4.660 -5.445 135 H LEU 14 H LEU 14 4.843 0.772 0.228 136 HA LEU 14 HA LEU 14 6.817 1.677 -1.726 137 1HB LEU 14 2HB LEU 14 4.773 2.808 -0.247 138 2HB LEU 14 1HB LEU 14 6.213 3.392 0.588 139 HG LEU 14 HG LEU 14 7.095 4.353 -1.434 140 1HD1 LEU 14 1HD1 LEU 14 6.688 3.215 -3.340 141 2HD1 LEU 14 2HD1 LEU 14 5.132 4.041 -3.388 142 3HD1 LEU 14 3HD1 LEU 14 5.259 2.443 -2.655 143 1HD2 LEU 14 1HD2 LEU 14 5.458 6.043 -1.883 144 2HD2 LEU 14 2HD2 LEU 14 5.189 5.545 -0.213 145 3HD2 LEU 14 3HD2 LEU 14 4.126 4.953 -1.490 146 H HIS 15 H HIS 15 6.882 0.290 1.390 147 HA HIS 15 HA HIS 15 9.256 1.443 2.476 148 1HB HIS 15 2HB HIS 15 7.759 -1.152 2.724 149 2HB HIS 15 1HB HIS 15 9.327 -0.990 3.516 150 HD1 HIS 15 HD1 HIS 15 7.585 2.205 3.317 151 HD2 HIS 15 HD2 HIS 15 7.616 -1.014 5.967 152 HE1 HIS 15 HE1 HIS 15 6.541 3.037 5.468 153 H SER 16 H SER 16 8.680 -0.674 -0.154 154 HA SER 16 HA SER 16 11.349 -1.836 -0.321 155 1HB SER 16 2HB SER 16 9.428 -3.010 -1.226 156 2HB SER 16 1HB SER 16 8.969 -1.606 -2.184 157 HG SER 16 HG SER 16 10.076 -3.105 -3.464 158 H ALA 17 H ALA 17 9.651 0.935 -1.554 159 HA ALA 17 HA ALA 17 11.527 1.723 -3.586 160 1HB ALA 17 1HB ALA 17 9.611 3.357 -1.886 161 2HB ALA 17 2HB ALA 17 9.164 2.494 -3.358 162 3HB ALA 17 3HB ALA 17 10.286 3.852 -3.439 163 H LYS 18 H LYS 18 11.570 1.828 -0.160 164 HA LYS 18 HA LYS 18 13.488 4.029 0.069 165 1HB LYS 18 2HB LYS 18 13.082 3.805 2.335 166 2HB LYS 18 1HB LYS 18 11.636 3.013 1.714 167 1HG LYS 18 2HG LYS 18 13.102 0.844 1.771 168 2HG LYS 18 1HG LYS 18 14.118 1.765 2.879 169 1HD LYS 18 2HD LYS 18 12.370 2.016 4.456 170 2HD LYS 18 1HD LYS 18 11.134 1.558 3.285 171 1HE LYS 18 2HE LYS 18 11.430 -0.384 4.653 172 2HE LYS 18 1HE LYS 18 12.365 -0.730 3.184 173 1HZ LYS 18 1HZ LYS 18 13.613 0.726 5.418 174 2HZ LYS 18 2HZ LYS 18 14.349 -0.209 4.205 175 3HZ LYS 18 3HZ LYS 18 13.513 -0.966 5.475 176 H LYS 19 H LYS 19 13.559 0.608 -0.345 177 HA LYS 19 HA LYS 19 16.267 0.131 0.562 178 1HB LYS 19 2HB LYS 19 14.489 -1.344 -1.405 179 2HB LYS 19 1HB LYS 19 15.901 -2.021 -0.591 180 1HG LYS 19 2HG LYS 19 14.238 -0.862 1.404 181 2HG LYS 19 1HG LYS 19 13.210 -1.851 0.366 182 1HD LYS 19 2HD LYS 19 15.349 -3.502 0.628 183 2HD LYS 19 1HD LYS 19 15.403 -2.673 2.185 184 1HE LYS 19 2HE LYS 19 13.535 -3.739 2.929 185 2HE LYS 19 1HE LYS 19 12.688 -3.501 1.388 186 1HZ LYS 19 1HZ LYS 19 13.672 -5.860 2.181 187 2HZ LYS 19 2HZ LYS 19 14.987 -5.265 1.287 188 3HZ LYS 19 3HZ LYS 19 13.461 -5.428 0.555 189 H PHE 20 H PHE 20 14.895 1.623 -2.156 190 HA PHE 20 HA PHE 20 17.439 1.320 -3.718 191 1HB PHE 20 2HB PHE 20 14.661 2.098 -4.659 192 2HB PHE 20 1HB PHE 20 16.039 1.675 -5.673 193 HD1 PHE 20 HD1 PHE 20 13.176 0.352 -5.419 194 HD2 PHE 20 HD2 PHE 20 17.063 -0.603 -3.863 195 HE1 PHE 20 HE1 PHE 20 12.538 -2.040 -5.303 196 HE2 PHE 20 HE2 PHE 20 16.426 -2.996 -3.746 197 HZ PHE 20 HZ PHE 20 14.164 -3.715 -4.463 198 1HN NH2 21 1HN NH2 21 18.041 3.201 -2.024 199 2HN NH2 21 2HN NH2 21 17.690 4.781 -2.539 Start of MODEL 19 1 1H LYS 1 1H LYS 1 -11.957 -6.907 -9.943 2 2H LYS 1 2H LYS 1 -12.184 -7.514 -11.515 3 3H LYS 1 3H LYS 1 -10.613 -7.271 -10.913 4 HA LYS 1 HA LYS 1 -12.566 -9.364 -10.145 5 1HB LYS 1 2HB LYS 1 -9.754 -9.167 -11.246 6 2HB LYS 1 1HB LYS 1 -10.422 -10.683 -10.638 7 1HG LYS 1 2HG LYS 1 -11.188 -10.948 -12.763 8 2HG LYS 1 1HG LYS 1 -12.446 -9.813 -12.270 9 1HD LYS 1 2HD LYS 1 -11.695 -8.309 -13.763 10 2HD LYS 1 1HD LYS 1 -10.112 -8.315 -12.986 11 1HE LYS 1 2HE LYS 1 -9.679 -10.504 -14.305 12 2HE LYS 1 1HE LYS 1 -11.071 -10.016 -15.292 13 1HZ LYS 1 1HZ LYS 1 -8.495 -8.646 -14.915 14 2HZ LYS 1 2HZ LYS 1 -9.882 -7.722 -15.244 15 3HZ LYS 1 3HZ LYS 1 -9.368 -8.911 -16.345 16 H TRP 2 H TRP 2 -9.207 -8.400 -9.340 17 HA TRP 2 HA TRP 2 -9.893 -8.703 -6.443 18 1HB TRP 2 2HB TRP 2 -7.683 -9.893 -6.251 19 2HB TRP 2 1HB TRP 2 -8.862 -10.759 -7.236 20 HD1 TRP 2 HD1 TRP 2 -8.510 -10.754 -9.882 21 HE1 TRP 2 HE1 TRP 2 -6.422 -10.330 -11.333 22 HE3 TRP 2 HE3 TRP 2 -5.467 -8.566 -6.420 23 HZ2 TRP 2 HZ2 TRP 2 -3.800 -9.215 -11.057 24 HZ3 TRP 2 HZ3 TRP 2 -3.181 -7.836 -7.035 25 HH2 TRP 2 HH2 TRP 2 -2.343 -8.157 -9.347 26 H LYS 3 H LYS 3 -9.658 -6.315 -7.946 27 HA LYS 3 HA LYS 3 -7.021 -5.131 -7.632 28 1HB LYS 3 2HB LYS 3 -8.132 -3.156 -8.454 29 2HB LYS 3 1HB LYS 3 -8.849 -4.529 -9.297 30 1HG LYS 3 2HG LYS 3 -10.359 -4.285 -6.955 31 2HG LYS 3 1HG LYS 3 -10.106 -2.625 -7.492 32 1HD LYS 3 2HD LYS 3 -10.701 -4.312 -9.759 33 2HD LYS 3 1HD LYS 3 -11.957 -4.485 -8.531 34 1HE LYS 3 2HE LYS 3 -12.819 -2.501 -9.198 35 2HE LYS 3 1HE LYS 3 -11.316 -1.708 -8.690 36 1HZ LYS 3 1HZ LYS 3 -11.795 -3.047 -11.300 37 2HZ LYS 3 2HZ LYS 3 -10.315 -2.375 -10.806 38 3HZ LYS 3 3HZ LYS 3 -11.667 -1.374 -11.051 39 H LEU 4 H LEU 4 -9.286 -6.009 -5.361 40 HA LEU 4 HA LEU 4 -9.360 -3.700 -3.640 41 1HB LEU 4 2HB LEU 4 -10.272 -5.283 -2.040 42 2HB LEU 4 1HB LEU 4 -10.885 -5.717 -3.634 43 HG LEU 4 HG LEU 4 -8.318 -6.989 -2.834 44 1HD1 LEU 4 1HD1 LEU 4 -9.352 -8.608 -1.384 45 2HD1 LEU 4 2HD1 LEU 4 -10.955 -7.938 -1.684 46 3HD1 LEU 4 3HD1 LEU 4 -9.773 -7.015 -0.755 47 1HD2 LEU 4 1HD2 LEU 4 -9.073 -7.844 -4.843 48 2HD2 LEU 4 2HD2 LEU 4 -10.770 -7.585 -4.434 49 3HD2 LEU 4 3HD2 LEU 4 -9.896 -8.954 -3.747 50 H PHE 5 H PHE 5 -6.860 -5.830 -4.456 51 HA PHE 5 HA PHE 5 -5.414 -5.683 -1.902 52 1HB PHE 5 2HB PHE 5 -5.275 -7.028 -4.512 53 2HB PHE 5 1HB PHE 5 -3.698 -6.611 -3.845 54 HD1 PHE 5 HD1 PHE 5 -3.517 -7.094 -1.185 55 HD2 PHE 5 HD2 PHE 5 -6.176 -9.082 -3.913 56 HE1 PHE 5 HE1 PHE 5 -3.693 -9.009 0.381 57 HE2 PHE 5 HE2 PHE 5 -6.350 -10.996 -2.346 58 HZ PHE 5 HZ PHE 5 -5.109 -10.959 -0.201 59 H LYS 6 H LYS 6 -5.575 -3.965 -4.882 60 HA LYS 6 HA LYS 6 -3.071 -2.722 -5.103 61 1HB LYS 6 2HB LYS 6 -5.904 -2.060 -5.778 62 2HB LYS 6 1HB LYS 6 -4.695 -0.791 -5.973 63 1HG LYS 6 2HG LYS 6 -3.907 -3.435 -7.032 64 2HG LYS 6 1HG LYS 6 -5.249 -2.662 -7.877 65 1HD LYS 6 2HD LYS 6 -3.836 -1.234 -8.886 66 2HD LYS 6 1HD LYS 6 -3.227 -0.693 -7.320 67 1HE LYS 6 2HE LYS 6 -1.395 -2.087 -7.402 68 2HE LYS 6 1HE LYS 6 -2.270 -3.351 -8.290 69 1HZ LYS 6 1HZ LYS 6 -0.574 -1.910 -9.566 70 2HZ LYS 6 2HZ LYS 6 -1.783 -0.717 -9.525 71 3HZ LYS 6 3HZ LYS 6 -2.083 -2.210 -10.279 72 H LYS 7 H LYS 7 -5.445 -2.277 -2.654 73 HA LYS 7 HA LYS 7 -4.184 0.276 -1.770 74 1HB LYS 7 2HB LYS 7 -6.756 -0.263 -2.138 75 2HB LYS 7 1HB LYS 7 -6.616 -0.950 -0.521 76 1HG LYS 7 2HG LYS 7 -7.139 1.235 0.029 77 2HG LYS 7 1HG LYS 7 -5.381 1.360 -0.032 78 1HD LYS 7 2HD LYS 7 -5.394 2.460 -2.083 79 2HD LYS 7 1HD LYS 7 -6.958 1.788 -2.546 80 1HE LYS 7 2HE LYS 7 -7.228 4.169 -2.006 81 2HE LYS 7 1HE LYS 7 -8.026 3.202 -0.750 82 1HZ LYS 7 1HZ LYS 7 -6.217 3.443 0.688 83 2HZ LYS 7 2HZ LYS 7 -6.420 4.997 0.031 84 3HZ LYS 7 3HZ LYS 7 -5.180 3.985 -0.539 85 H ILE 8 H ILE 8 -4.670 -3.047 -0.923 86 HA ILE 8 HA ILE 8 -3.686 -2.730 1.837 87 HB ILE 8 HB ILE 8 -4.185 -5.236 0.201 88 1HG1 ILE 8 2HG1 ILE 8 -6.211 -3.955 0.066 89 2HG1 ILE 8 1HG1 ILE 8 -6.463 -5.137 1.350 90 1HG2 ILE 8 1HG2 ILE 8 -4.068 -6.381 2.186 91 2HG2 ILE 8 2HG2 ILE 8 -4.736 -5.040 3.116 92 3HG2 ILE 8 3HG2 ILE 8 -3.039 -5.023 2.639 93 1HD1 ILE 8 1HD1 ILE 8 -7.129 -3.282 2.517 94 2HD1 ILE 8 2HD1 ILE 8 -6.168 -2.186 1.526 95 3HD1 ILE 8 3HD1 ILE 8 -5.396 -3.125 2.803 96 H GLY 9 H GLY 9 -2.355 -3.286 -1.308 97 1HA GLY 9 2HA GLY 9 0.202 -4.220 -0.071 98 2HA GLY 9 1HA GLY 9 -0.275 -4.586 -1.728 99 H ILE 10 H ILE 10 0.096 -1.652 0.297 100 HA ILE 10 HA ILE 10 1.893 -0.509 -1.753 101 HB ILE 10 HB ILE 10 -0.562 -0.035 -2.231 102 1HG1 ILE 10 2HG1 ILE 10 -0.146 2.369 -2.717 103 2HG1 ILE 10 1HG1 ILE 10 1.297 2.298 -1.709 104 1HG2 ILE 10 1HG2 ILE 10 -1.630 1.687 -0.874 105 2HG2 ILE 10 2HG2 ILE 10 -0.226 1.727 0.191 106 3HG2 ILE 10 3HG2 ILE 10 -1.233 0.281 0.112 107 1HD1 ILE 10 1HD1 ILE 10 0.809 0.624 -4.190 108 2HD1 ILE 10 2HD1 ILE 10 2.261 0.584 -3.191 109 3HD1 ILE 10 3HD1 ILE 10 1.861 2.038 -4.103 110 H GLY 11 H GLY 11 0.181 -0.038 1.252 111 1HA GLY 11 2HA GLY 11 1.691 2.015 2.431 112 2HA GLY 11 1HA GLY 11 0.953 0.717 3.358 113 H LYS 12 H LYS 12 2.167 -1.342 3.349 114 HA LYS 12 HA LYS 12 4.892 -0.973 4.197 115 1HB LYS 12 2HB LYS 12 3.497 -2.734 5.093 116 2HB LYS 12 1HB LYS 12 3.170 -3.366 3.481 117 1HG LYS 12 2HG LYS 12 5.837 -3.577 3.436 118 2HG LYS 12 1HG LYS 12 5.606 -3.669 5.181 119 1HD LYS 12 2HD LYS 12 5.456 -5.917 4.472 120 2HD LYS 12 1HD LYS 12 3.773 -5.413 4.641 121 1HE LYS 12 2HE LYS 12 3.379 -5.585 2.398 122 2HE LYS 12 1HE LYS 12 4.948 -4.869 1.979 123 1HZ LYS 12 1HZ LYS 12 5.028 -7.453 3.310 124 2HZ LYS 12 2HZ LYS 12 5.985 -6.856 2.040 125 3HZ LYS 12 3HZ LYS 12 4.433 -7.468 1.722 126 H PHE 13 H PHE 13 3.465 -1.210 1.132 127 HA PHE 13 HA PHE 13 5.523 -2.592 -0.332 128 1HB PHE 13 2HB PHE 13 2.990 -1.664 -0.736 129 2HB PHE 13 1HB PHE 13 3.932 -0.499 -1.661 130 HD1 PHE 13 HD1 PHE 13 5.446 -1.274 -3.472 131 HD2 PHE 13 HD2 PHE 13 2.761 -3.937 -1.441 132 HE1 PHE 13 HE1 PHE 13 5.738 -2.945 -5.286 133 HE2 PHE 13 HE2 PHE 13 3.051 -5.612 -3.252 134 HZ PHE 13 HZ PHE 13 4.538 -5.114 -5.175 135 H LEU 14 H LEU 14 4.952 0.749 0.535 136 HA LEU 14 HA LEU 14 6.974 1.914 -1.136 137 1HB LEU 14 2HB LEU 14 5.003 2.730 0.698 138 2HB LEU 14 1HB LEU 14 6.527 3.325 1.360 139 HG LEU 14 HG LEU 14 7.035 4.533 -0.642 140 1HD1 LEU 14 1HD1 LEU 14 5.358 2.525 -1.843 141 2HD1 LEU 14 2HD1 LEU 14 6.443 3.670 -2.634 142 3HD1 LEU 14 3HD1 LEU 14 4.770 4.123 -2.307 143 1HD2 LEU 14 1HD2 LEU 14 5.212 6.091 -0.758 144 2HD2 LEU 14 2HD2 LEU 14 5.221 5.462 0.889 145 3HD2 LEU 14 3HD2 LEU 14 4.045 4.859 -0.278 146 H HIS 15 H HIS 15 7.083 0.278 1.916 147 HA HIS 15 HA HIS 15 9.547 1.194 2.959 148 1HB HIS 15 2HB HIS 15 8.169 -1.503 2.933 149 2HB HIS 15 1HB HIS 15 9.614 -1.190 3.895 150 HD1 HIS 15 HD1 HIS 15 8.367 1.931 4.213 151 HD2 HIS 15 HD2 HIS 15 6.833 -1.702 5.566 152 HE1 HIS 15 HE1 HIS 15 6.786 2.484 6.111 153 H SER 16 H SER 16 8.796 -0.680 0.183 154 HA SER 16 HA SER 16 11.466 -1.793 -0.221 155 1HB SER 16 2HB SER 16 9.479 -2.940 -1.046 156 2HB SER 16 1HB SER 16 8.985 -1.506 -1.942 157 HG SER 16 HG SER 16 10.021 -2.682 -3.431 158 H ALA 17 H ALA 17 9.635 1.014 -1.216 159 HA ALA 17 HA ALA 17 11.316 1.960 -3.315 160 1HB ALA 17 1HB ALA 17 10.006 3.876 -3.125 161 2HB ALA 17 2HB ALA 17 10.040 3.837 -1.362 162 3HB ALA 17 3HB ALA 17 8.990 2.731 -2.247 163 H LYS 18 H LYS 18 11.784 1.710 0.069 164 HA LYS 18 HA LYS 18 13.746 3.798 0.437 165 1HB LYS 18 2HB LYS 18 12.273 2.116 2.007 166 2HB LYS 18 1HB LYS 18 13.849 1.326 2.074 167 1HG LYS 18 2HG LYS 18 14.108 2.823 3.808 168 2HG LYS 18 1HG LYS 18 14.669 3.834 2.475 169 1HD LYS 18 2HD LYS 18 12.314 4.687 2.227 170 2HD LYS 18 1HD LYS 18 11.897 3.808 3.698 171 1HE LYS 18 2HE LYS 18 13.186 5.207 5.061 172 2HE LYS 18 1HE LYS 18 14.240 5.700 3.720 173 1HZ LYS 18 1HZ LYS 18 12.635 7.069 2.833 174 2HZ LYS 18 2HZ LYS 18 12.359 7.287 4.495 175 3HZ LYS 18 3HZ LYS 18 11.353 6.258 3.592 176 H LYS 19 H LYS 19 13.747 0.671 -0.954 177 HA LYS 19 HA LYS 19 16.646 0.233 -0.746 178 1HB LYS 19 2HB LYS 19 14.631 -1.230 -2.467 179 2HB LYS 19 1HB LYS 19 16.106 -1.869 -1.742 180 1HG LYS 19 2HG LYS 19 14.947 -1.202 0.522 181 2HG LYS 19 1HG LYS 19 13.470 -1.262 -0.440 182 1HD LYS 19 2HD LYS 19 15.337 -3.549 -0.768 183 2HD LYS 19 1HD LYS 19 14.508 -3.438 0.786 184 1HE LYS 19 2HE LYS 19 12.676 -2.913 -1.426 185 2HE LYS 19 1HE LYS 19 13.431 -4.514 -1.562 186 1HZ LYS 19 1HZ LYS 19 12.663 -3.705 1.117 187 2HZ LYS 19 2HZ LYS 19 12.519 -5.218 0.357 188 3HZ LYS 19 3HZ LYS 19 11.372 -4.001 0.059 189 H PHE 20 H PHE 20 14.624 2.101 -2.660 190 HA PHE 20 HA PHE 20 16.646 2.174 -4.871 191 1HB PHE 20 2HB PHE 20 13.615 2.284 -4.962 192 2HB PHE 20 1HB PHE 20 14.650 2.608 -6.352 193 HD1 PHE 20 HD1 PHE 20 16.394 0.782 -6.968 194 HD2 PHE 20 HD2 PHE 20 12.981 0.083 -4.457 195 HE1 PHE 20 HE1 PHE 20 16.570 -1.652 -7.410 196 HE2 PHE 20 HE2 PHE 20 13.154 -2.352 -4.900 197 HZ PHE 20 HZ PHE 20 14.949 -3.219 -6.375 198 1HN NH2 21 1HN NH2 21 17.223 4.321 -5.510 199 2HN NH2 21 2HN NH2 21 16.566 5.722 -4.813 Start of MODEL 20 1 1H LYS 1 1H LYS 1 -11.194 -12.511 -3.287 2 2H LYS 1 2H LYS 1 -11.013 -10.829 -3.451 3 3H LYS 1 3H LYS 1 -12.551 -11.538 -3.584 4 HA LYS 1 HA LYS 1 -12.472 -10.576 -1.432 5 1HB LYS 1 2HB LYS 1 -12.488 -13.435 -1.986 6 2HB LYS 1 1HB LYS 1 -12.008 -13.111 -0.318 7 1HG LYS 1 2HG LYS 1 -14.042 -12.167 0.231 8 2HG LYS 1 1HG LYS 1 -14.331 -11.584 -1.408 9 1HD LYS 1 2HD LYS 1 -15.457 -13.457 -1.973 10 2HD LYS 1 1HD LYS 1 -14.203 -14.497 -1.297 11 1HE LYS 1 2HE LYS 1 -15.318 -14.754 0.685 12 2HE LYS 1 1HE LYS 1 -15.847 -13.059 0.711 13 1HZ LYS 1 1HZ LYS 1 -17.205 -13.812 -1.364 14 2HZ LYS 1 2HZ LYS 1 -17.805 -14.113 0.197 15 3HZ LYS 1 3HZ LYS 1 -17.046 -15.355 -0.680 16 H TRP 2 H TRP 2 -10.067 -9.629 -2.003 17 HA TRP 2 HA TRP 2 -8.395 -10.433 0.310 18 1HB TRP 2 2HB TRP 2 -6.513 -10.094 -1.682 19 2HB TRP 2 1HB TRP 2 -7.090 -11.655 -1.105 20 HD1 TRP 2 HD1 TRP 2 -9.228 -12.698 -2.467 21 HE1 TRP 2 HE1 TRP 2 -9.776 -12.573 -4.986 22 HE3 TRP 2 HE3 TRP 2 -6.356 -8.705 -3.778 23 HZ2 TRP 2 HZ2 TRP 2 -9.083 -10.977 -7.259 24 HZ3 TRP 2 HZ3 TRP 2 -6.314 -7.895 -6.124 25 HH2 TRP 2 HH2 TRP 2 -7.674 -9.023 -7.864 26 H LYS 3 H LYS 3 -10.006 -8.149 -0.294 27 HA LYS 3 HA LYS 3 -8.400 -5.905 -1.161 28 1HB LYS 3 2HB LYS 3 -10.769 -5.697 -1.265 29 2HB LYS 3 1HB LYS 3 -10.970 -6.268 0.391 30 1HG LYS 3 2HG LYS 3 -10.030 -4.240 1.288 31 2HG LYS 3 1HG LYS 3 -9.532 -3.698 -0.313 32 1HD LYS 3 2HD LYS 3 -11.965 -3.672 -0.976 33 2HD LYS 3 1HD LYS 3 -12.368 -3.999 0.709 34 1HE LYS 3 2HE LYS 3 -11.696 -1.889 1.424 35 2HE LYS 3 1HE LYS 3 -10.523 -1.706 0.107 36 1HZ LYS 3 1HZ LYS 3 -13.148 -0.799 0.152 37 2HZ LYS 3 2HZ LYS 3 -13.115 -2.088 -0.955 38 3HZ LYS 3 3HZ LYS 3 -12.070 -0.765 -1.156 39 H LEU 4 H LEU 4 -8.272 -7.798 1.618 40 HA LEU 4 HA LEU 4 -7.679 -5.790 3.606 41 1HB LEU 4 2HB LEU 4 -7.499 -7.634 4.977 42 2HB LEU 4 1HB LEU 4 -8.309 -8.410 3.625 43 HG LEU 4 HG LEU 4 -5.295 -8.312 3.942 44 1HD1 LEU 4 1HD1 LEU 4 -5.535 -9.908 5.510 45 2HD1 LEU 4 2HD1 LEU 4 -6.246 -10.940 4.269 46 3HD1 LEU 4 3HD1 LEU 4 -7.283 -9.936 5.282 47 1HD2 LEU 4 1HD2 LEU 4 -7.158 -9.237 1.878 48 2HD2 LEU 4 2HD2 LEU 4 -6.046 -10.502 2.402 49 3HD2 LEU 4 3HD2 LEU 4 -5.418 -8.976 1.779 50 H PHE 5 H PHE 5 -5.908 -7.182 1.033 51 HA PHE 5 HA PHE 5 -3.256 -6.598 2.149 52 1HB PHE 5 2HB PHE 5 -4.479 -8.033 -0.072 53 2HB PHE 5 1HB PHE 5 -3.077 -7.100 -0.593 54 HD1 PHE 5 HD1 PHE 5 -1.548 -8.937 -0.948 55 HD2 PHE 5 HD2 PHE 5 -3.561 -8.466 2.817 56 HE1 PHE 5 HE1 PHE 5 -0.046 -10.631 0.067 57 HE2 PHE 5 HE2 PHE 5 -2.060 -10.159 3.831 58 HZ PHE 5 HZ PHE 5 -0.303 -11.242 2.456 59 H LYS 6 H LYS 6 -5.642 -5.042 0.219 60 HA LYS 6 HA LYS 6 -4.303 -3.232 -1.385 61 1HB LYS 6 2HB LYS 6 -6.843 -3.474 -0.082 62 2HB LYS 6 1HB LYS 6 -6.317 -1.792 0.017 63 1HG LYS 6 2HG LYS 6 -6.999 -1.539 -2.115 64 2HG LYS 6 1HG LYS 6 -5.674 -2.602 -2.592 65 1HD LYS 6 2HD LYS 6 -7.166 -4.568 -2.192 66 2HD LYS 6 1HD LYS 6 -8.493 -3.451 -1.872 67 1HE LYS 6 2HE LYS 6 -6.909 -3.294 -4.446 68 2HE LYS 6 1HE LYS 6 -8.314 -4.366 -4.283 69 1HZ LYS 6 1HZ LYS 6 -8.197 -1.455 -4.284 70 2HZ LYS 6 2HZ LYS 6 -9.268 -2.158 -3.168 71 3HZ LYS 6 3HZ LYS 6 -9.428 -2.488 -4.827 72 H LYS 7 H LYS 7 -4.874 -2.907 2.082 73 HA LYS 7 HA LYS 7 -3.634 -0.376 2.462 74 1HB LYS 7 2HB LYS 7 -4.846 -2.386 3.990 75 2HB LYS 7 1HB LYS 7 -3.211 -2.264 4.641 76 1HG LYS 7 2HG LYS 7 -4.478 0.339 4.098 77 2HG LYS 7 1HG LYS 7 -5.291 -0.610 5.344 78 1HD LYS 7 2HD LYS 7 -2.294 -0.259 5.363 79 2HD LYS 7 1HD LYS 7 -3.357 0.946 6.089 80 1HE LYS 7 2HE LYS 7 -3.629 -1.981 6.796 81 2HE LYS 7 1HE LYS 7 -2.488 -0.923 7.651 82 1HZ LYS 7 1HZ LYS 7 -4.331 -0.443 8.854 83 2HZ LYS 7 2HZ LYS 7 -5.404 -0.851 7.600 84 3HZ LYS 7 3HZ LYS 7 -4.606 0.650 7.586 85 H ILE 8 H ILE 8 -2.351 -3.579 2.118 86 HA ILE 8 HA ILE 8 0.396 -2.826 2.870 87 HB ILE 8 HB ILE 8 -0.912 -5.308 1.715 88 1HG1 ILE 8 2HG1 ILE 8 -1.604 -4.713 4.012 89 2HG1 ILE 8 1HG1 ILE 8 -0.611 -6.171 4.013 90 1HG2 ILE 8 1HG2 ILE 8 1.873 -4.570 1.933 91 2HG2 ILE 8 2HG2 ILE 8 1.168 -6.047 1.273 92 3HG2 ILE 8 3HG2 ILE 8 1.525 -5.933 2.997 93 1HD1 ILE 8 1HD1 ILE 8 0.146 -3.380 4.856 94 2HD1 ILE 8 2HD1 ILE 8 1.383 -4.543 4.382 95 3HD1 ILE 8 3HD1 ILE 8 0.326 -4.889 5.750 96 H GLY 9 H GLY 9 -1.546 -2.455 0.144 97 1HA GLY 9 2HA GLY 9 0.456 -3.001 -1.904 98 2HA GLY 9 1HA GLY 9 -1.094 -2.201 -2.159 99 H ILE 10 H ILE 10 0.389 -0.693 0.412 100 HA ILE 10 HA ILE 10 1.989 1.149 -1.246 101 HB ILE 10 HB ILE 10 -0.105 2.130 -1.449 102 1HG1 ILE 10 2HG1 ILE 10 -0.085 4.098 0.190 103 2HG1 ILE 10 1HG1 ILE 10 1.341 3.342 0.895 104 1HG2 ILE 10 1HG2 ILE 10 -1.853 1.650 -0.145 105 2HG2 ILE 10 2HG2 ILE 10 -1.052 2.361 1.255 106 3HG2 ILE 10 3HG2 ILE 10 -0.774 0.672 0.846 107 1HD1 ILE 10 1HD1 ILE 10 1.202 3.778 -2.074 108 2HD1 ILE 10 2HD1 ILE 10 2.622 3.647 -1.036 109 3HD1 ILE 10 3HD1 ILE 10 1.644 5.115 -1.010 110 H GLY 11 H GLY 11 0.608 1.370 1.971 111 1HA GLY 11 2HA GLY 11 2.731 2.509 3.311 112 2HA GLY 11 1HA GLY 11 1.675 1.339 4.086 113 H LYS 12 H LYS 12 2.207 -0.978 3.491 114 HA LYS 12 HA LYS 12 5.004 -1.496 4.117 115 1HB LYS 12 2HB LYS 12 2.449 -2.972 3.770 116 2HB LYS 12 1HB LYS 12 3.914 -3.908 3.476 117 1HG LYS 12 2HG LYS 12 3.664 -4.204 5.769 118 2HG LYS 12 1HG LYS 12 4.713 -2.786 5.731 119 1HD LYS 12 2HD LYS 12 3.026 -1.346 6.372 120 2HD LYS 12 1HD LYS 12 1.761 -2.335 5.643 121 1HE LYS 12 2HE LYS 12 1.489 -2.590 8.016 122 2HE LYS 12 1HE LYS 12 2.295 -4.074 7.474 123 1HZ LYS 12 1HZ LYS 12 4.221 -2.057 7.911 124 2HZ LYS 12 2HZ LYS 12 4.069 -3.560 8.686 125 3HZ LYS 12 3HZ LYS 12 3.256 -2.201 9.298 126 H PHE 13 H PHE 13 3.471 -0.695 1.270 127 HA PHE 13 HA PHE 13 4.884 -2.500 -0.558 128 1HB PHE 13 2HB PHE 13 2.552 -1.333 -0.657 129 2HB PHE 13 1HB PHE 13 3.463 0.053 -1.237 130 HD1 PHE 13 HD1 PHE 13 2.316 -3.342 -1.990 131 HD2 PHE 13 HD2 PHE 13 4.680 -0.033 -3.368 132 HE1 PHE 13 HE1 PHE 13 2.386 -4.339 -4.261 133 HE2 PHE 13 HE2 PHE 13 4.752 -1.030 -5.639 134 HZ PHE 13 HZ PHE 13 3.604 -3.183 -6.085 135 H LEU 14 H LEU 14 4.901 0.916 0.245 136 HA LEU 14 HA LEU 14 7.077 1.685 -1.461 137 1HB LEU 14 2HB LEU 14 5.184 2.875 0.145 138 2HB LEU 14 1HB LEU 14 6.669 3.185 1.041 139 HG LEU 14 HG LEU 14 7.677 4.277 -0.857 140 1HD1 LEU 14 1HD1 LEU 14 7.141 3.370 -2.872 141 2HD1 LEU 14 2HD1 LEU 14 5.781 4.493 -2.845 142 3HD1 LEU 14 3HD1 LEU 14 5.561 2.829 -2.306 143 1HD2 LEU 14 1HD2 LEU 14 5.234 5.649 -1.377 144 2HD2 LEU 14 2HD2 LEU 14 6.526 6.125 -0.275 145 3HD2 LEU 14 3HD2 LEU 14 5.195 5.125 0.307 146 H HIS 15 H HIS 15 7.109 -0.261 1.292 147 HA HIS 15 HA HIS 15 9.460 0.596 2.652 148 1HB HIS 15 2HB HIS 15 7.687 -1.706 2.508 149 2HB HIS 15 1HB HIS 15 9.360 -2.206 2.753 150 HD1 HIS 15 HD1 HIS 15 10.385 0.094 4.503 151 HD2 HIS 15 HD2 HIS 15 6.707 -1.771 5.117 152 HE1 HIS 15 HE1 HIS 15 9.764 0.510 6.924 153 H SER 16 H SER 16 8.949 -1.292 -0.226 154 HA SER 16 HA SER 16 11.726 -2.118 -0.544 155 1HB SER 16 2HB SER 16 9.720 -3.336 -1.408 156 2HB SER 16 1HB SER 16 9.412 -1.984 -2.495 157 HG SER 16 HG SER 16 11.269 -4.006 -2.645 158 H ALA 17 H ALA 17 9.747 0.565 -1.498 159 HA ALA 17 HA ALA 17 11.530 1.594 -3.550 160 1HB ALA 17 1HB ALA 17 9.003 1.976 -3.175 161 2HB ALA 17 2HB ALA 17 9.962 3.387 -3.623 162 3HB ALA 17 3HB ALA 17 9.491 3.137 -1.941 163 H LYS 18 H LYS 18 11.530 1.607 -0.137 164 HA LYS 18 HA LYS 18 12.999 4.109 0.217 165 1HB LYS 18 2HB LYS 18 11.839 1.931 1.819 166 2HB LYS 18 1HB LYS 18 13.322 2.596 2.502 167 1HG LYS 18 2HG LYS 18 12.099 4.311 3.302 168 2HG LYS 18 1HG LYS 18 11.845 4.827 1.634 169 1HD LYS 18 2HD LYS 18 9.707 4.057 1.590 170 2HD LYS 18 1HD LYS 18 10.114 2.598 2.496 171 1HE LYS 18 2HE LYS 18 10.369 5.000 4.146 172 2HE LYS 18 1HE LYS 18 8.724 4.788 3.515 173 1HZ LYS 18 1HZ LYS 18 9.237 2.296 4.109 174 2HZ LYS 18 2HZ LYS 18 8.644 3.369 5.285 175 3HZ LYS 18 3HZ LYS 18 10.302 3.003 5.224 176 H LYS 19 H LYS 19 13.774 0.903 -0.661 177 HA LYS 19 HA LYS 19 16.555 0.986 0.297 178 1HB LYS 19 2HB LYS 19 15.114 -0.916 -1.575 179 2HB LYS 19 1HB LYS 19 16.628 -1.235 -0.724 180 1HG LYS 19 2HG LYS 19 14.603 -0.346 1.133 181 2HG LYS 19 1HG LYS 19 14.020 -1.734 0.213 182 1HD LYS 19 2HD LYS 19 15.158 -2.874 1.863 183 2HD LYS 19 1HD LYS 19 16.499 -2.619 0.744 184 1HE LYS 19 2HE LYS 19 17.574 -1.277 2.226 185 2HE LYS 19 1HE LYS 19 16.108 -0.317 2.507 186 1HZ LYS 19 1HZ LYS 19 16.891 -1.648 4.468 187 2HZ LYS 19 2HZ LYS 19 16.490 -3.050 3.597 188 3HZ LYS 19 3HZ LYS 19 15.283 -1.927 4.010 189 H PHE 20 H PHE 20 14.795 2.085 -2.379 190 HA PHE 20 HA PHE 20 17.269 2.260 -4.065 191 1HB PHE 20 2HB PHE 20 14.364 2.549 -4.883 192 2HB PHE 20 1HB PHE 20 15.751 2.293 -5.941 193 HD1 PHE 20 HD1 PHE 20 17.257 0.203 -4.490 194 HD2 PHE 20 HD2 PHE 20 13.032 0.630 -5.142 195 HE1 PHE 20 HE1 PHE 20 16.972 -2.251 -4.270 196 HE2 PHE 20 HE2 PHE 20 12.748 -1.823 -4.917 197 HZ PHE 20 HZ PHE 20 14.718 -3.264 -4.482 198 1HN NH2 21 1HN NH2 21 15.184 4.328 -5.488 199 2HN NH2 21 2HN NH2 21 15.557 5.774 -4.681
Contact the webmaster for help, if required. Saturday, May 18, 2024 1:38:33 AM GMT (wattos1)