NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
8882 | 1n0a | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 0 H01 ACE 0 12.106 0.919 -10.604 2 2H ACE 0 H02 ACE 0 11.195 1.975 -11.704 3 3H ACE 0 H03 ACE 0 11.811 2.614 -10.162 4 H CYS 1 H CYS 1 9.281 3.145 -10.423 5 HA CYS 1 HA CYS 1 7.582 1.003 -9.321 6 1HB CYS 1 HB1 CYS 1 7.932 3.756 -8.088 7 2HB CYS 1 HB2 CYS 1 6.737 2.568 -7.582 8 H THR 2 H THR 2 5.374 1.324 -9.628 9 HA THR 2 HA THR 2 4.499 3.580 -11.330 10 HB THR 2 HB THR 2 3.360 1.990 -12.870 11 HG1 THR 2 HG1 THR 2 4.963 0.051 -11.566 12 1HG2 THR 2 HG21 THR 2 6.374 1.533 -12.832 13 2HG2 THR 2 HG22 THR 2 5.276 1.371 -14.212 14 3HG2 THR 2 HG23 THR 2 5.566 2.970 -13.500 15 H TRP 3 H TRP 3 2.165 3.697 -11.487 16 HA TRP 3 HA TRP 3 0.757 2.681 -9.070 17 1HB TRP 3 HB1 TRP 3 0.164 4.896 -11.056 18 2HB TRP 3 HB2 TRP 3 -0.989 4.315 -9.855 19 HD1 TRP 3 HD1 TRP 3 2.006 6.559 -10.187 20 HE1 TRP 3 HE1 TRP 3 2.485 7.720 -7.925 21 HE3 TRP 3 HE3 TRP 3 -1.116 3.840 -7.182 22 HZ2 TRP 3 HZ2 TRP 3 1.622 7.500 -5.208 23 HZ3 TRP 3 HZ3 TRP 3 -1.272 4.346 -4.760 24 HH2 TRP 3 HH2 TRP 3 0.096 6.156 -3.765 25 H GLU 4 H GLU 4 -0.744 1.148 -9.248 26 HA GLU 4 HA GLU 4 -1.316 -0.061 -11.866 27 1HB GLU 4 HB1 GLU 4 -2.064 -0.857 -9.013 28 2HB GLU 4 HB2 GLU 4 -2.333 -1.844 -10.452 29 1HG GLU 4 HG1 GLU 4 0.387 -1.007 -9.358 30 2HG GLU 4 HG2 GLU 4 -0.358 -2.600 -9.229 31 HA PRO 5 HA PRO 5 -5.281 1.874 -12.261 32 1HB PRO 5 HB1 PRO 5 -6.839 -0.082 -13.415 33 2HB PRO 5 HB2 PRO 5 -5.545 0.802 -14.273 34 1HG PRO 5 HG1 PRO 5 -5.341 -1.907 -12.931 35 2HG PRO 5 HG2 PRO 5 -4.826 -1.462 -14.585 36 1HD PRO 5 HD1 PRO 5 -3.049 -1.535 -12.566 37 2HD PRO 5 HD2 PRO 5 -2.976 -0.201 -13.751 38 H ASP 6 H ASP 6 -5.139 -1.302 -10.646 39 HA ASP 6 HA ASP 6 -7.607 -1.120 -9.224 40 1HB ASP 6 HB1 ASP 6 -6.596 -2.837 -7.749 41 2HB ASP 6 HB2 ASP 6 -6.517 -3.226 -9.470 42 H GLY 7 H GLY 7 -4.590 0.600 -8.787 43 1HA GLY 7 HA1 GLY 7 -4.835 2.652 -7.555 44 2HA GLY 7 HA2 GLY 7 -5.649 1.790 -6.250 45 H LYS 8 H LYS 8 -3.498 -0.493 -6.718 46 HA LYS 8 HA LYS 8 -1.888 0.384 -4.519 47 1HB LYS 8 HB1 LYS 8 -1.582 -1.998 -6.386 48 2HB LYS 8 HB2 LYS 8 -0.695 -1.780 -4.876 49 1HG LYS 8 HG1 LYS 8 -3.737 -2.012 -5.064 50 2HG LYS 8 HG2 LYS 8 -2.621 -3.330 -4.689 51 1HD LYS 8 HD1 LYS 8 -1.822 -2.053 -2.686 52 2HD LYS 8 HD2 LYS 8 -3.048 -0.810 -3.024 53 1HE LYS 8 HE1 LYS 8 -4.836 -2.518 -2.836 54 2HE LYS 8 HE2 LYS 8 -3.615 -3.751 -2.464 55 1HZ LYS 8 HZ1 LYS 8 -4.158 -1.344 -0.878 56 2HZ LYS 8 HZ2 LYS 8 -4.623 -2.879 -0.501 57 3HZ LYS 8 HZ3 LYS 8 -3.022 -2.488 -0.532 58 H LEU 9 H LEU 9 0.279 0.836 -4.364 59 HA LEU 9 HA LEU 9 1.625 1.920 -6.770 60 1HB LEU 9 HB1 LEU 9 1.297 3.136 -4.509 61 2HB LEU 9 HB2 LEU 9 2.559 2.089 -3.883 62 HG LEU 9 HG LEU 9 2.753 4.074 -6.196 63 1HD1 LEU 9 HD11 LEU 9 2.691 5.027 -3.882 64 2HD1 LEU 9 HD12 LEU 9 4.100 4.036 -3.460 65 3HD1 LEU 9 HD13 LEU 9 4.241 5.306 -4.694 66 1HD2 LEU 9 HD21 LEU 9 4.880 2.186 -5.095 67 2HD2 LEU 9 HD22 LEU 9 4.264 2.274 -6.765 68 3HD2 LEU 9 HD23 LEU 9 5.220 3.604 -6.108 69 H THR 10 H THR 10 2.718 0.260 -7.846 70 HA THR 10 HA THR 10 3.957 -1.926 -6.239 71 HB THR 10 HB THR 10 2.336 -2.552 -8.008 72 HG1 THR 10 HG1 THR 10 3.727 -4.152 -8.819 73 1HG2 THR 10 HG21 THR 10 3.051 -2.501 -10.358 74 2HG2 THR 10 HG22 THR 10 2.887 -0.848 -9.739 75 3HG2 THR 10 HG23 THR 10 4.497 -1.576 -9.941 76 H CYS 11 H CYS 11 6.094 -2.624 -6.765 77 HA CYS 11 HA CYS 11 7.858 -0.760 -8.218 78 1HB CYS 11 HB1 CYS 11 8.236 -1.623 -5.339 79 2HB CYS 11 HB2 CYS 11 9.496 -0.874 -6.319 80 1HN NH2 12 HN1 NH2 12 9.965 -3.462 -9.005 81 2HN NH2 12 HN2 NH2 12 9.787 -1.717 -8.960 Start of MODEL 2 1 1H ACE 0 H01 ACE 0 11.971 1.359 -10.904 2 2H ACE 0 H02 ACE 0 10.991 2.558 -11.775 3 3H ACE 0 H03 ACE 0 11.691 2.962 -10.189 4 H CYS 1 H CYS 1 9.149 3.489 -10.222 5 HA CYS 1 HA CYS 1 7.565 1.169 -9.305 6 1HB CYS 1 HB1 CYS 1 7.874 3.789 -7.816 7 2HB CYS 1 HB2 CYS 1 6.752 2.498 -7.382 8 H THR 2 H THR 2 5.399 1.312 -9.632 9 HA THR 2 HA THR 2 4.306 3.638 -11.123 10 HB THR 2 HB THR 2 3.327 2.003 -12.752 11 HG1 THR 2 HG1 THR 2 3.669 0.162 -11.354 12 1HG2 THR 2 HG21 THR 2 6.377 1.927 -12.728 13 2HG2 THR 2 HG22 THR 2 5.308 1.695 -14.122 14 3HG2 THR 2 HG23 THR 2 5.393 3.281 -13.329 15 H TRP 3 H TRP 3 2.101 3.904 -10.854 16 HA TRP 3 HA TRP 3 0.764 2.356 -8.743 17 1HB TRP 3 HB1 TRP 3 -0.038 4.742 -10.434 18 2HB TRP 3 HB2 TRP 3 -1.137 3.916 -9.329 19 HD1 TRP 3 HD1 TRP 3 1.848 6.260 -9.310 20 HE1 TRP 3 HE1 TRP 3 2.230 7.159 -6.914 21 HE3 TRP 3 HE3 TRP 3 -1.494 3.328 -6.781 22 HZ2 TRP 3 HZ2 TRP 3 1.270 6.624 -4.276 23 HZ3 TRP 3 HZ3 TRP 3 -1.725 3.533 -4.321 24 HH2 TRP 3 HH2 TRP 3 -0.326 5.145 -3.060 25 H GLU 4 H GLU 4 -0.907 0.958 -9.055 26 HA GLU 4 HA GLU 4 -1.122 -0.298 -11.688 27 1HB GLU 4 HB1 GLU 4 -2.262 -0.963 -8.944 28 2HB GLU 4 HB2 GLU 4 -2.447 -1.982 -10.378 29 1HG GLU 4 HG1 GLU 4 -0.047 -2.329 -10.536 30 2HG GLU 4 HG2 GLU 4 0.252 -1.203 -9.205 31 HA PRO 5 HA PRO 5 -5.189 1.318 -12.797 32 1HB PRO 5 HB1 PRO 5 -6.022 -1.592 -12.923 33 2HB PRO 5 HB2 PRO 5 -6.387 -0.276 -14.077 34 1HG PRO 5 HG1 PRO 5 -4.402 -2.023 -14.636 35 2HG PRO 5 HG2 PRO 5 -4.112 -0.271 -14.866 36 1HD PRO 5 HD1 PRO 5 -3.281 -2.008 -12.532 37 2HD PRO 5 HD2 PRO 5 -2.331 -0.794 -13.443 38 H ASP 6 H ASP 6 -5.158 -1.436 -10.506 39 HA ASP 6 HA ASP 6 -7.639 -0.841 -9.211 40 1HB ASP 6 HB1 ASP 6 -6.831 -2.467 -7.519 41 2HB ASP 6 HB2 ASP 6 -6.744 -3.059 -9.180 42 H GLY 7 H GLY 7 -4.668 0.862 -9.044 43 1HA GLY 7 HA1 GLY 7 -4.255 2.792 -7.917 44 2HA GLY 7 HA2 GLY 7 -5.744 2.592 -6.987 45 H LYS 8 H LYS 8 -2.793 0.571 -7.350 46 HA LYS 8 HA LYS 8 -2.000 1.104 -4.544 47 1HB LYS 8 HB1 LYS 8 -2.108 -1.644 -5.852 48 2HB LYS 8 HB2 LYS 8 -1.378 -1.289 -4.286 49 1HG LYS 8 HG1 LYS 8 -4.341 -0.921 -4.934 50 2HG LYS 8 HG2 LYS 8 -3.633 -2.332 -4.147 51 1HD LYS 8 HD1 LYS 8 -2.838 -0.927 -2.272 52 2HD LYS 8 HD2 LYS 8 -3.551 0.509 -3.034 53 1HE LYS 8 HE1 LYS 8 -5.793 -0.558 -2.949 54 2HE LYS 8 HE2 LYS 8 -5.082 -1.961 -2.124 55 1HZ LYS 8 HZ1 LYS 8 -5.078 0.801 -1.133 56 2HZ LYS 8 HZ2 LYS 8 -6.047 -0.420 -0.596 57 3HZ LYS 8 HZ3 LYS 8 -4.416 -0.497 -0.361 58 H LEU 9 H LEU 9 0.214 1.210 -4.286 59 HA LEU 9 HA LEU 9 1.728 1.715 -6.711 60 1HB LEU 9 HB1 LEU 9 1.876 3.134 -4.688 61 2HB LEU 9 HB2 LEU 9 2.515 1.763 -3.777 62 HG LEU 9 HG LEU 9 4.522 1.725 -5.276 63 1HD1 LEU 9 HD11 LEU 9 3.202 4.196 -6.491 64 2HD1 LEU 9 HD12 LEU 9 4.908 3.781 -6.706 65 3HD1 LEU 9 HD13 LEU 9 3.662 2.704 -7.337 66 1HD2 LEU 9 HD21 LEU 9 4.519 2.982 -3.150 67 2HD2 LEU 9 HD22 LEU 9 5.531 3.775 -4.371 68 3HD2 LEU 9 HD23 LEU 9 3.919 4.424 -3.999 69 H THR 10 H THR 10 3.278 0.368 -7.615 70 HA THR 10 HA THR 10 4.349 -1.880 -6.025 71 HB THR 10 HB THR 10 2.507 -2.823 -7.385 72 HG1 THR 10 HG1 THR 10 3.806 -4.447 -8.277 73 1HG2 THR 10 HG21 THR 10 2.721 -2.993 -9.823 74 2HG2 THR 10 HG22 THR 10 2.599 -1.294 -9.350 75 3HG2 THR 10 HG23 THR 10 4.174 -1.977 -9.806 76 H CYS 11 H CYS 11 6.329 -2.773 -7.095 77 HA CYS 11 HA CYS 11 7.839 -0.789 -8.679 78 1HB CYS 11 HB1 CYS 11 8.740 -1.909 -6.012 79 2HB CYS 11 HB2 CYS 11 9.721 -0.894 -7.067 80 1HN NH2 12 HN1 NH2 12 9.933 -3.338 -9.902 81 2HN NH2 12 HN2 NH2 12 9.773 -1.611 -9.628 Start of MODEL 3 1 1H ACE 0 H01 ACE 0 11.122 2.864 -11.055 2 2H ACE 0 H02 ACE 0 11.439 3.418 -9.394 3 3H ACE 0 H03 ACE 0 12.084 1.859 -9.950 4 H CYS 1 H CYS 1 8.893 3.539 -9.926 5 HA CYS 1 HA CYS 1 7.527 1.013 -9.291 6 1HB CYS 1 HB1 CYS 1 7.005 3.572 -7.745 7 2HB CYS 1 HB2 CYS 1 6.300 1.983 -7.438 8 H THR 2 H THR 2 5.280 1.043 -9.726 9 HA THR 2 HA THR 2 4.320 3.224 -11.520 10 HB THR 2 HB THR 2 3.419 1.437 -12.999 11 HG1 THR 2 HG1 THR 2 3.464 -0.273 -11.515 12 1HG2 THR 2 HG21 THR 2 6.450 1.262 -12.685 13 2HG2 THR 2 HG22 THR 2 5.499 0.884 -14.132 14 3HG2 THR 2 HG23 THR 2 5.581 2.556 -13.542 15 H TRP 3 H TRP 3 2.301 3.861 -11.044 16 HA TRP 3 HA TRP 3 0.696 2.509 -9.024 17 1HB TRP 3 HB1 TRP 3 0.309 4.925 -10.802 18 2HB TRP 3 HB2 TRP 3 -1.030 4.216 -9.904 19 HD1 TRP 3 HD1 TRP 3 1.771 6.592 -9.427 20 HE1 TRP 3 HE1 TRP 3 1.890 7.350 -6.956 21 HE3 TRP 3 HE3 TRP 3 -1.407 3.160 -7.351 22 HZ2 TRP 3 HZ2 TRP 3 0.775 6.562 -4.444 23 HZ3 TRP 3 HZ3 TRP 3 -1.842 3.176 -4.911 24 HH2 TRP 3 HH2 TRP 3 -0.753 4.860 -3.452 25 H GLU 4 H GLU 4 -0.632 0.883 -9.370 26 HA GLU 4 HA GLU 4 -1.348 0.015 -12.089 27 1HB GLU 4 HB1 GLU 4 -1.961 -1.204 -9.360 28 2HB GLU 4 HB2 GLU 4 -2.165 -1.993 -10.928 29 1HG GLU 4 HG1 GLU 4 0.447 -1.215 -9.580 30 2HG GLU 4 HG2 GLU 4 -0.165 -2.836 -9.918 31 HA PRO 5 HA PRO 5 -5.173 2.086 -12.088 32 1HB PRO 5 HB1 PRO 5 -6.932 0.360 -13.343 33 2HB PRO 5 HB2 PRO 5 -5.610 1.239 -14.162 34 1HG PRO 5 HG1 PRO 5 -5.548 -1.595 -13.092 35 2HG PRO 5 HG2 PRO 5 -5.059 -1.026 -14.718 36 1HD PRO 5 HD1 PRO 5 -3.215 -1.409 -12.808 37 2HD PRO 5 HD2 PRO 5 -3.111 0.051 -13.831 38 H ASP 6 H ASP 6 -5.252 -1.145 -10.601 39 HA ASP 6 HA ASP 6 -7.742 -0.887 -9.233 40 1HB ASP 6 HB1 ASP 6 -6.905 -2.699 -7.829 41 2HB ASP 6 HB2 ASP 6 -6.607 -3.024 -9.539 42 H GLY 7 H GLY 7 -4.650 0.664 -8.687 43 1HA GLY 7 HA1 GLY 7 -4.413 2.541 -7.312 44 2HA GLY 7 HA2 GLY 7 -5.708 1.987 -6.247 45 H LYS 8 H LYS 8 -2.563 0.756 -7.509 46 HA LYS 8 HA LYS 8 -1.572 0.312 -4.753 47 1HB LYS 8 HB1 LYS 8 -2.609 -1.811 -5.382 48 2HB LYS 8 HB2 LYS 8 -1.725 -1.807 -6.927 49 1HG LYS 8 HG1 LYS 8 0.404 -2.068 -5.777 50 2HG LYS 8 HG2 LYS 8 -0.367 -1.806 -4.206 51 1HD LYS 8 HD1 LYS 8 0.153 -4.144 -4.547 52 2HD LYS 8 HD2 LYS 8 -1.593 -3.927 -4.400 53 1HE LYS 8 HE1 LYS 8 -0.264 -4.040 -7.139 54 2HE LYS 8 HE2 LYS 8 -0.597 -5.523 -6.233 55 1HZ LYS 8 HZ1 LYS 8 -2.877 -4.958 -6.147 56 2HZ LYS 8 HZ2 LYS 8 -2.639 -3.560 -6.980 57 3HZ LYS 8 HZ3 LYS 8 -2.360 -5.009 -7.710 58 H LEU 9 H LEU 9 0.443 1.138 -4.637 59 HA LEU 9 HA LEU 9 1.902 1.843 -7.073 60 1HB LEU 9 HB1 LEU 9 1.802 3.384 -5.175 61 2HB LEU 9 HB2 LEU 9 2.569 2.190 -4.128 62 HG LEU 9 HG LEU 9 4.634 2.297 -5.495 63 1HD1 LEU 9 HD11 LEU 9 3.037 4.297 -7.152 64 2HD1 LEU 9 HD12 LEU 9 4.802 4.189 -7.199 65 3HD1 LEU 9 HD13 LEU 9 3.829 2.810 -7.719 66 1HD2 LEU 9 HD21 LEU 9 4.313 3.840 -3.588 67 2HD2 LEU 9 HD22 LEU 9 5.298 4.575 -4.866 68 3HD2 LEU 9 HD23 LEU 9 3.593 5.043 -4.681 69 H THR 10 H THR 10 2.791 0.080 -8.075 70 HA THR 10 HA THR 10 3.946 -2.135 -6.470 71 HB THR 10 HB THR 10 3.248 -1.883 -9.420 72 HG1 THR 10 HG1 THR 10 1.591 -3.313 -8.754 73 1HG2 THR 10 HG21 THR 10 3.568 -4.351 -9.438 74 2HG2 THR 10 HG22 THR 10 5.087 -3.510 -9.096 75 3HG2 THR 10 HG23 THR 10 4.182 -4.282 -7.774 76 H CYS 11 H CYS 11 6.047 -1.974 -6.022 77 HA CYS 11 HA CYS 11 7.883 -0.413 -7.752 78 1HB CYS 11 HB1 CYS 11 8.085 -1.436 -4.916 79 2HB CYS 11 HB2 CYS 11 9.394 -0.623 -5.779 80 1HN NH2 12 HN1 NH2 12 10.062 -3.004 -8.681 81 2HN NH2 12 HN2 NH2 12 9.777 -1.276 -8.596 Start of MODEL 4 1 1H ACE 0 H01 ACE 0 9.877 2.714 -12.254 2 2H ACE 0 H02 ACE 0 10.951 2.002 -11.027 3 3H ACE 0 H03 ACE 0 10.277 0.984 -12.318 4 H CYS 1 H CYS 1 9.039 3.330 -9.876 5 HA CYS 1 HA CYS 1 7.214 1.292 -8.763 6 1HB CYS 1 HB1 CYS 1 7.758 4.140 -7.853 7 2HB CYS 1 HB2 CYS 1 6.844 2.889 -7.009 8 H THR 2 H THR 2 5.532 0.981 -10.103 9 HA THR 2 HA THR 2 4.234 3.304 -11.422 10 HB THR 2 HB THR 2 3.322 1.523 -12.913 11 HG1 THR 2 HG1 THR 2 3.501 -0.216 -11.467 12 1HG2 THR 2 HG21 THR 2 6.365 1.527 -12.667 13 2HG2 THR 2 HG22 THR 2 5.419 1.084 -14.099 14 3HG2 THR 2 HG23 THR 2 5.394 2.756 -13.507 15 H TRP 3 H TRP 3 2.275 3.961 -10.786 16 HA TRP 3 HA TRP 3 0.629 2.526 -8.872 17 1HB TRP 3 HB1 TRP 3 0.238 4.983 -10.606 18 2HB TRP 3 HB2 TRP 3 -1.071 4.274 -9.664 19 HD1 TRP 3 HD1 TRP 3 1.766 6.630 -9.283 20 HE1 TRP 3 HE1 TRP 3 1.986 7.376 -6.815 21 HE3 TRP 3 HE3 TRP 3 -1.370 3.226 -7.107 22 HZ2 TRP 3 HZ2 TRP 3 0.968 6.577 -4.264 23 HZ3 TRP 3 HZ3 TRP 3 -1.701 3.221 -4.651 24 HH2 TRP 3 HH2 TRP 3 -0.514 4.864 -3.223 25 H GLU 4 H GLU 4 -0.660 0.862 -9.330 26 HA GLU 4 HA GLU 4 -1.215 0.136 -12.112 27 1HB GLU 4 HB1 GLU 4 -1.884 -1.242 -9.477 28 2HB GLU 4 HB2 GLU 4 -2.071 -1.959 -11.084 29 1HG GLU 4 HG1 GLU 4 0.536 -1.126 -9.754 30 2HG GLU 4 HG2 GLU 4 -0.030 -2.773 -10.056 31 HA PRO 5 HA PRO 5 -5.293 1.694 -12.500 32 1HB PRO 5 HB1 PRO 5 -6.240 -1.152 -12.934 33 2HB PRO 5 HB2 PRO 5 -6.677 0.321 -13.851 34 1HG PRO 5 HG1 PRO 5 -4.796 -1.343 -14.843 35 2HG PRO 5 HG2 PRO 5 -4.479 0.419 -14.833 36 1HD PRO 5 HD1 PRO 5 -3.493 -1.665 -12.877 37 2HD PRO 5 HD2 PRO 5 -2.599 -0.339 -13.679 38 H ASP 6 H ASP 6 -5.234 -1.304 -10.534 39 HA ASP 6 HA ASP 6 -7.644 -0.873 -9.096 40 1HB ASP 6 HB1 ASP 6 -6.778 -2.589 -7.584 41 2HB ASP 6 HB2 ASP 6 -6.548 -3.047 -9.276 42 H GLY 7 H GLY 7 -4.520 0.662 -8.770 43 1HA GLY 7 HA1 GLY 7 -4.141 2.591 -7.529 44 2HA GLY 7 HA2 GLY 7 -5.472 2.207 -6.432 45 H LYS 8 H LYS 8 -2.415 0.666 -7.562 46 HA LYS 8 HA LYS 8 -1.464 0.462 -4.768 47 1HB LYS 8 HB1 LYS 8 -2.451 -1.719 -5.197 48 2HB LYS 8 HB2 LYS 8 -1.638 -1.824 -6.766 49 1HG LYS 8 HG1 LYS 8 -0.526 -3.237 -5.176 50 2HG LYS 8 HG2 LYS 8 0.567 -1.935 -5.643 51 1HD LYS 8 HD1 LYS 8 -0.020 -0.721 -3.516 52 2HD LYS 8 HD2 LYS 8 -1.038 -2.095 -3.049 53 1HE LYS 8 HE1 LYS 8 1.971 -2.170 -3.596 54 2HE LYS 8 HE2 LYS 8 1.212 -2.139 -1.996 55 1HZ LYS 8 HZ1 LYS 8 0.169 -4.224 -2.517 56 2HZ LYS 8 HZ2 LYS 8 0.911 -4.268 -3.989 57 3HZ LYS 8 HZ3 LYS 8 1.812 -4.336 -2.612 58 H LEU 9 H LEU 9 0.487 1.374 -4.684 59 HA LEU 9 HA LEU 9 2.026 1.979 -7.048 60 1HB LEU 9 HB1 LEU 9 1.945 3.458 -5.095 61 2HB LEU 9 HB2 LEU 9 2.692 2.217 -4.090 62 HG LEU 9 HG LEU 9 4.758 2.343 -5.465 63 1HD1 LEU 9 HD11 LEU 9 3.187 4.441 -7.023 64 2HD1 LEU 9 HD12 LEU 9 4.949 4.303 -7.086 65 3HD1 LEU 9 HD13 LEU 9 3.946 2.965 -7.659 66 1HD2 LEU 9 HD21 LEU 9 4.469 3.807 -3.490 67 2HD2 LEU 9 HD22 LEU 9 5.457 4.584 -4.740 68 3HD2 LEU 9 HD23 LEU 9 3.759 5.065 -4.526 69 H THR 10 H THR 10 2.702 0.118 -8.069 70 HA THR 10 HA THR 10 3.839 -2.127 -6.501 71 HB THR 10 HB THR 10 2.954 -1.902 -9.405 72 HG1 THR 10 HG1 THR 10 1.281 -1.767 -7.853 73 1HG2 THR 10 HG21 THR 10 3.043 -4.382 -9.345 74 2HG2 THR 10 HG22 THR 10 4.653 -3.678 -9.117 75 3HG2 THR 10 HG23 THR 10 3.758 -4.320 -7.720 76 H CYS 11 H CYS 11 5.996 -2.250 -6.304 77 HA CYS 11 HA CYS 11 7.765 -1.255 -8.458 78 1HB CYS 11 HB1 CYS 11 7.258 0.444 -6.541 79 2HB CYS 11 HB2 CYS 11 8.316 -0.561 -5.555 80 1HN NH2 12 HN1 NH2 12 10.213 -3.655 -7.503 81 2HN NH2 12 HN2 NH2 12 9.944 -2.139 -8.337 Start of MODEL 5 1 1H ACE 0 H01 ACE 0 10.999 2.149 -11.027 2 2H ACE 0 H02 ACE 0 10.363 1.116 -12.326 3 3H ACE 0 H03 ACE 0 9.918 2.835 -12.263 4 H CYS 1 H CYS 1 9.042 3.426 -9.893 5 HA CYS 1 HA CYS 1 7.261 1.340 -8.800 6 1HB CYS 1 HB1 CYS 1 7.725 4.199 -7.879 7 2HB CYS 1 HB2 CYS 1 6.834 2.923 -7.047 8 H THR 2 H THR 2 5.590 0.985 -10.137 9 HA THR 2 HA THR 2 4.250 3.260 -11.490 10 HB THR 2 HB THR 2 3.320 1.435 -12.911 11 HG1 THR 2 HG1 THR 2 3.513 -0.250 -11.391 12 1HG2 THR 2 HG21 THR 2 6.367 1.423 -12.700 13 2HG2 THR 2 HG22 THR 2 5.400 0.942 -14.106 14 3HG2 THR 2 HG23 THR 2 5.395 2.633 -13.567 15 H TRP 3 H TRP 3 2.277 3.914 -10.876 16 HA TRP 3 HA TRP 3 0.678 2.493 -8.893 17 1HB TRP 3 HB1 TRP 3 0.257 4.960 -10.604 18 2HB TRP 3 HB2 TRP 3 -1.032 4.249 -9.637 19 HD1 TRP 3 HD1 TRP 3 1.881 6.544 -9.302 20 HE1 TRP 3 HE1 TRP 3 2.153 7.284 -6.837 21 HE3 TRP 3 HE3 TRP 3 -1.348 3.253 -7.087 22 HZ2 TRP 3 HZ2 TRP 3 1.137 6.524 -4.274 23 HZ3 TRP 3 HZ3 TRP 3 -1.663 3.273 -4.628 24 HH2 TRP 3 HH2 TRP 3 -0.404 4.874 -3.215 25 H GLU 4 H GLU 4 -0.717 0.900 -9.316 26 HA GLU 4 HA GLU 4 -1.222 0.101 -12.089 27 1HB GLU 4 HB1 GLU 4 -2.044 -1.183 -9.449 28 2HB GLU 4 HB2 GLU 4 -2.137 -1.934 -11.047 29 1HG GLU 4 HG1 GLU 4 0.391 -1.155 -9.544 30 2HG GLU 4 HG2 GLU 4 -0.207 -2.780 -9.895 31 HA PRO 5 HA PRO 5 -5.343 1.680 -12.529 32 1HB PRO 5 HB1 PRO 5 -6.234 -1.187 -12.940 33 2HB PRO 5 HB2 PRO 5 -6.692 0.267 -13.875 34 1HG PRO 5 HG1 PRO 5 -4.788 -1.382 -14.846 35 2HG PRO 5 HG2 PRO 5 -4.496 0.384 -14.859 36 1HD PRO 5 HD1 PRO 5 -3.488 -1.658 -12.871 37 2HD PRO 5 HD2 PRO 5 -2.602 -0.339 -13.694 38 H ASP 6 H ASP 6 -5.127 -1.280 -10.536 39 HA ASP 6 HA ASP 6 -7.526 -0.801 -9.011 40 1HB ASP 6 HB1 ASP 6 -6.711 -2.707 -7.671 41 2HB ASP 6 HB2 ASP 6 -6.705 -3.036 -9.404 42 H GLY 7 H GLY 7 -4.797 1.069 -8.962 43 1HA GLY 7 HA1 GLY 7 -4.218 2.748 -7.565 44 2HA GLY 7 HA2 GLY 7 -5.601 2.337 -6.540 45 H LYS 8 H LYS 8 -2.544 0.669 -7.477 46 HA LYS 8 HA LYS 8 -1.613 0.705 -4.665 47 1HB LYS 8 HB1 LYS 8 -1.760 -1.804 -6.393 48 2HB LYS 8 HB2 LYS 8 -0.916 -1.657 -4.840 49 1HG LYS 8 HG1 LYS 8 -3.096 -1.042 -3.755 50 2HG LYS 8 HG2 LYS 8 -3.915 -1.360 -5.296 51 1HD LYS 8 HD1 LYS 8 -2.904 -3.700 -5.237 52 2HD LYS 8 HD2 LYS 8 -2.377 -3.355 -3.581 53 1HE LYS 8 HE1 LYS 8 -5.254 -3.319 -4.617 54 2HE LYS 8 HE2 LYS 8 -4.520 -4.587 -3.621 55 1HZ LYS 8 HZ1 LYS 8 -4.217 -2.963 -1.893 56 2HZ LYS 8 HZ2 LYS 8 -4.928 -1.795 -2.816 57 3HZ LYS 8 HZ3 LYS 8 -5.806 -3.095 -2.311 58 H LEU 9 H LEU 9 0.532 1.107 -4.537 59 HA LEU 9 HA LEU 9 1.933 1.782 -7.003 60 1HB LEU 9 HB1 LEU 9 1.940 3.275 -5.062 61 2HB LEU 9 HB2 LEU 9 2.725 2.038 -4.080 62 HG LEU 9 HG LEU 9 4.735 2.147 -5.523 63 1HD1 LEU 9 HD11 LEU 9 3.077 4.165 -7.091 64 2HD1 LEU 9 HD12 LEU 9 4.841 4.100 -7.191 65 3HD1 LEU 9 HD13 LEU 9 3.884 2.703 -7.699 66 1HD2 LEU 9 HD21 LEU 9 4.510 3.665 -3.578 67 2HD2 LEU 9 HD22 LEU 9 5.458 4.404 -4.880 68 3HD2 LEU 9 HD23 LEU 9 3.770 4.896 -4.625 69 H THR 10 H THR 10 2.702 -0.003 -8.072 70 HA THR 10 HA THR 10 3.926 -2.250 -6.558 71 HB THR 10 HB THR 10 3.033 -1.971 -9.453 72 HG1 THR 10 HG1 THR 10 1.424 -3.420 -8.674 73 1HG2 THR 10 HG21 THR 10 3.337 -4.440 -9.515 74 2HG2 THR 10 HG22 THR 10 4.880 -3.607 -9.270 75 3HG2 THR 10 HG23 THR 10 4.065 -4.389 -7.895 76 H CYS 11 H CYS 11 6.082 -2.262 -6.340 77 HA CYS 11 HA CYS 11 7.811 -1.177 -8.478 78 1HB CYS 11 HB1 CYS 11 7.276 0.504 -6.566 79 2HB CYS 11 HB2 CYS 11 8.337 -0.485 -5.567 80 1HN NH2 12 HN1 NH2 12 10.319 -3.527 -7.566 81 2HN NH2 12 HN2 NH2 12 10.001 -2.017 -8.395 Start of MODEL 6 1 1H ACE 0 H01 ACE 0 11.501 1.862 -11.678 2 2H ACE 0 H02 ACE 0 10.828 3.505 -11.742 3 3H ACE 0 H03 ACE 0 11.665 2.941 -10.275 4 H CYS 1 H CYS 1 9.336 3.924 -9.663 5 HA CYS 1 HA CYS 1 7.665 1.589 -8.985 6 1HB CYS 1 HB1 CYS 1 7.473 4.479 -8.056 7 2HB CYS 1 HB2 CYS 1 6.609 3.080 -7.416 8 H THR 2 H THR 2 5.546 1.334 -9.535 9 HA THR 2 HA THR 2 4.386 3.157 -11.596 10 HB THR 2 HB THR 2 3.725 1.135 -12.849 11 HG1 THR 2 HG1 THR 2 5.309 -0.193 -10.904 12 1HG2 THR 2 HG21 THR 2 6.744 1.196 -12.402 13 2HG2 THR 2 HG22 THR 2 5.880 0.583 -13.822 14 3HG2 THR 2 HG23 THR 2 5.842 2.317 -13.447 15 H TRP 3 H TRP 3 2.191 3.433 -11.439 16 HA TRP 3 HA TRP 3 0.789 2.206 -9.133 17 1HB TRP 3 HB1 TRP 3 0.189 4.502 -11.014 18 2HB TRP 3 HB2 TRP 3 -1.052 3.774 -9.998 19 HD1 TRP 3 HD1 TRP 3 1.621 6.332 -9.837 20 HE1 TRP 3 HE1 TRP 3 1.795 7.283 -7.437 21 HE3 TRP 3 HE3 TRP 3 -1.231 2.879 -7.368 22 HZ2 TRP 3 HZ2 TRP 3 0.841 6.623 -4.824 23 HZ3 TRP 3 HZ3 TRP 3 -1.545 3.042 -4.912 24 HH2 TRP 3 HH2 TRP 3 -0.526 4.909 -3.638 25 H GLU 4 H GLU 4 -0.764 0.708 -9.337 26 HA GLU 4 HA GLU 4 -1.504 -0.352 -11.994 27 1HB GLU 4 HB1 GLU 4 -2.214 -1.208 -9.151 28 2HB GLU 4 HB2 GLU 4 -2.718 -2.042 -10.627 29 1HG GLU 4 HG1 GLU 4 -0.310 -2.373 -11.232 30 2HG GLU 4 HG2 GLU 4 0.141 -1.709 -9.653 31 HA PRO 5 HA PRO 5 -5.161 2.092 -12.197 32 1HB PRO 5 HB1 PRO 5 -7.053 0.412 -13.307 33 2HB PRO 5 HB2 PRO 5 -5.680 1.124 -14.199 34 1HG PRO 5 HG1 PRO 5 -5.816 -1.617 -12.915 35 2HG PRO 5 HG2 PRO 5 -5.306 -1.212 -14.582 36 1HD PRO 5 HD1 PRO 5 -3.472 -1.586 -12.663 37 2HD PRO 5 HD2 PRO 5 -3.272 -0.219 -13.794 38 H ASP 6 H ASP 6 -5.470 -1.025 -10.487 39 HA ASP 6 HA ASP 6 -7.919 -0.425 -9.132 40 1HB ASP 6 HB1 ASP 6 -7.339 -2.265 -7.674 41 2HB ASP 6 HB2 ASP 6 -7.026 -2.697 -9.358 42 H GLY 7 H GLY 7 -4.705 0.853 -8.717 43 1HA GLY 7 HA1 GLY 7 -4.201 2.697 -7.398 44 2HA GLY 7 HA2 GLY 7 -5.572 2.373 -6.331 45 H LYS 8 H LYS 8 -2.621 0.665 -7.482 46 HA LYS 8 HA LYS 8 -1.686 0.290 -4.705 47 1HB LYS 8 HB1 LYS 8 -2.875 -1.771 -5.115 48 2HB LYS 8 HB2 LYS 8 -2.193 -1.906 -6.739 49 1HG LYS 8 HG1 LYS 8 -1.142 -3.495 -5.281 50 2HG LYS 8 HG2 LYS 8 0.056 -2.311 -5.799 51 1HD LYS 8 HD1 LYS 8 -0.249 -1.111 -3.592 52 2HD LYS 8 HD2 LYS 8 -1.366 -2.393 -3.093 53 1HE LYS 8 HE1 LYS 8 1.573 -2.752 -3.863 54 2HE LYS 8 HE2 LYS 8 0.935 -2.710 -2.211 55 1HZ LYS 8 HZ1 LYS 8 -0.354 -4.655 -2.726 56 2HZ LYS 8 HZ2 LYS 8 0.274 -4.711 -4.250 57 3HZ LYS 8 HZ3 LYS 8 1.257 -4.929 -2.947 58 H LEU 9 H LEU 9 0.408 0.873 -4.615 59 HA LEU 9 HA LEU 9 1.847 1.478 -7.073 60 1HB LEU 9 HB1 LEU 9 1.845 2.963 -5.042 61 2HB LEU 9 HB2 LEU 9 2.738 1.707 -4.184 62 HG LEU 9 HG LEU 9 4.494 1.901 -6.108 63 1HD1 LEU 9 HD11 LEU 9 3.043 3.250 -7.677 64 2HD1 LEU 9 HD12 LEU 9 3.038 4.557 -6.478 65 3HD1 LEU 9 HD13 LEU 9 4.545 4.083 -7.265 66 1HD2 LEU 9 HD21 LEU 9 4.018 4.232 -4.205 67 2HD2 LEU 9 HD22 LEU 9 4.874 2.721 -3.824 68 3HD2 LEU 9 HD23 LEU 9 5.555 3.847 -5.013 69 H THR 10 H THR 10 2.785 -0.187 -8.126 70 HA THR 10 HA THR 10 4.114 -2.411 -6.660 71 HB THR 10 HB THR 10 4.256 -3.329 -9.041 72 HG1 THR 10 HG1 THR 10 3.755 -1.265 -10.038 73 1HG2 THR 10 HG21 THR 10 1.920 -4.107 -9.008 74 2HG2 THR 10 HG22 THR 10 2.625 -4.150 -7.382 75 3HG2 THR 10 HG23 THR 10 1.505 -2.844 -7.825 76 H CYS 11 H CYS 11 6.198 -2.051 -6.220 77 HA CYS 11 HA CYS 11 7.948 -0.808 -8.253 78 1HB CYS 11 HB1 CYS 11 7.097 0.888 -6.555 79 2HB CYS 11 HB2 CYS 11 8.020 0.027 -5.324 80 1HN NH2 12 HN1 NH2 12 10.608 -2.857 -7.123 81 2HN NH2 12 HN2 NH2 12 10.161 -1.453 -8.071 Start of MODEL 7 1 1H ACE 0 H01 ACE 0 12.301 3.689 -10.753 2 2H ACE 0 H02 ACE 0 10.975 4.752 -11.272 3 3H ACE 0 H03 ACE 0 11.521 4.770 -9.578 4 H CYS 1 H CYS 1 8.945 4.461 -9.707 5 HA CYS 1 HA CYS 1 8.327 1.549 -9.544 6 1HB CYS 1 HB1 CYS 1 7.218 3.775 -7.794 7 2HB CYS 1 HB2 CYS 1 6.881 2.053 -7.649 8 H THR 2 H THR 2 5.876 1.189 -9.579 9 HA THR 2 HA THR 2 4.558 3.009 -11.547 10 HB THR 2 HB THR 2 3.580 0.905 -12.525 11 HG1 THR 2 HG1 THR 2 4.410 -0.335 -10.565 12 1HG2 THR 2 HG21 THR 2 6.617 1.133 -12.713 13 2HG2 THR 2 HG22 THR 2 5.536 0.360 -13.888 14 3HG2 THR 2 HG23 THR 2 5.448 2.113 -13.628 15 H TRP 3 H TRP 3 2.281 2.905 -11.586 16 HA TRP 3 HA TRP 3 0.986 2.054 -9.037 17 1HB TRP 3 HB1 TRP 3 0.439 4.431 -10.843 18 2HB TRP 3 HB2 TRP 3 -0.672 3.856 -9.601 19 HD1 TRP 3 HD1 TRP 3 2.614 5.717 -9.992 20 HE1 TRP 3 HE1 TRP 3 3.258 6.803 -7.734 21 HE3 TRP 3 HE3 TRP 3 -0.900 3.525 -6.983 22 HZ2 TRP 3 HZ2 TRP 3 2.356 6.741 -5.023 23 HZ3 TRP 3 HZ3 TRP 3 -0.928 3.997 -4.556 24 HH2 TRP 3 HH2 TRP 3 0.649 5.644 -3.575 25 H GLU 4 H GLU 4 -0.787 0.784 -9.246 26 HA GLU 4 HA GLU 4 -1.318 -0.344 -11.905 27 1HB GLU 4 HB1 GLU 4 -2.076 -1.274 -9.112 28 2HB GLU 4 HB2 GLU 4 -2.478 -2.108 -10.618 29 1HG GLU 4 HG1 GLU 4 -0.576 -3.218 -9.811 30 2HG GLU 4 HG2 GLU 4 0.004 -2.220 -11.146 31 HA PRO 5 HA PRO 5 -5.174 1.717 -12.583 32 1HB PRO 5 HB1 PRO 5 -6.311 -1.070 -12.948 33 2HB PRO 5 HB2 PRO 5 -6.621 0.394 -13.929 34 1HG PRO 5 HG1 PRO 5 -4.818 -1.424 -14.790 35 2HG PRO 5 HG2 PRO 5 -4.398 0.315 -14.839 36 1HD PRO 5 HD1 PRO 5 -3.553 -1.750 -12.800 37 2HD PRO 5 HD2 PRO 5 -2.608 -0.453 -13.596 38 H ASP 6 H ASP 6 -5.441 -1.159 -10.450 39 HA ASP 6 HA ASP 6 -7.950 -0.481 -9.298 40 1HB ASP 6 HB1 ASP 6 -7.480 -2.241 -7.721 41 2HB ASP 6 HB2 ASP 6 -6.983 -2.751 -9.337 42 H GLY 7 H GLY 7 -4.880 1.009 -8.785 43 1HA GLY 7 HA1 GLY 7 -4.518 2.885 -7.468 44 2HA GLY 7 HA2 GLY 7 -5.935 2.522 -6.475 45 H LYS 8 H LYS 8 -2.847 0.949 -7.422 46 HA LYS 8 HA LYS 8 -2.074 0.563 -4.594 47 1HB LYS 8 HB1 LYS 8 -3.253 -1.485 -5.232 48 2HB LYS 8 HB2 LYS 8 -2.260 -1.635 -6.696 49 1HG LYS 8 HG1 LYS 8 -0.261 -2.061 -5.338 50 2HG LYS 8 HG2 LYS 8 -1.149 -1.669 -3.859 51 1HD LYS 8 HD1 LYS 8 -0.884 -4.088 -4.117 52 2HD LYS 8 HD2 LYS 8 -2.587 -3.615 -4.128 53 1HE LYS 8 HE1 LYS 8 -2.102 -5.357 -5.799 54 2HE LYS 8 HE2 LYS 8 -2.688 -3.884 -6.575 55 1HZ LYS 8 HZ1 LYS 8 0.128 -4.698 -6.351 56 2HZ LYS 8 HZ2 LYS 8 -0.811 -4.834 -7.699 57 3HZ LYS 8 HZ3 LYS 8 -0.423 -3.344 -7.113 58 H LEU 9 H LEU 9 0.200 0.319 -4.370 59 HA LEU 9 HA LEU 9 1.797 1.390 -6.646 60 1HB LEU 9 HB1 LEU 9 1.512 2.523 -4.304 61 2HB LEU 9 HB2 LEU 9 2.635 1.297 -3.734 62 HG LEU 9 HG LEU 9 3.116 3.366 -5.933 63 1HD1 LEU 9 HD11 LEU 9 3.027 4.236 -3.585 64 2HD1 LEU 9 HD12 LEU 9 4.317 3.102 -3.144 65 3HD1 LEU 9 HD13 LEU 9 4.631 4.398 -4.319 66 1HD2 LEU 9 HD21 LEU 9 4.955 1.205 -4.826 67 2HD2 LEU 9 HD22 LEU 9 4.500 1.500 -6.524 68 3HD2 LEU 9 HD23 LEU 9 5.538 2.648 -5.683 69 H THR 10 H THR 10 3.139 -0.076 -7.626 70 HA THR 10 HA THR 10 4.479 -2.129 -5.963 71 HB THR 10 HB THR 10 3.263 -2.718 -8.698 72 HG1 THR 10 HG1 THR 10 1.747 -2.753 -7.012 73 1HG2 THR 10 HG21 THR 10 4.049 -5.028 -8.245 74 2HG2 THR 10 HG22 THR 10 5.404 -3.898 -8.381 75 3HG2 THR 10 HG23 THR 10 4.872 -4.460 -6.779 76 H CYS 11 H CYS 11 6.646 -2.041 -6.303 77 HA CYS 11 HA CYS 11 7.565 -0.076 -8.306 78 1HB CYS 11 HB1 CYS 11 8.056 0.058 -5.764 79 2HB CYS 11 HB2 CYS 11 9.217 -1.238 -6.072 80 1HN NH2 12 HN1 NH2 12 9.882 -2.121 -10.064 81 2HN NH2 12 HN2 NH2 12 9.483 -0.480 -9.605 Start of MODEL 8 1 1H ACE 0 H01 ACE 0 10.809 3.980 -11.924 2 2H ACE 0 H02 ACE 0 11.683 3.667 -10.404 3 3H ACE 0 H03 ACE 0 11.856 2.551 -11.776 4 H CYS 1 H CYS 1 9.163 4.071 -9.933 5 HA CYS 1 HA CYS 1 7.926 1.389 -9.525 6 1HB CYS 1 HB1 CYS 1 7.430 3.936 -7.964 7 2HB CYS 1 HB2 CYS 1 6.881 2.300 -7.588 8 H THR 2 H THR 2 5.603 1.269 -9.587 9 HA THR 2 HA THR 2 4.314 3.130 -11.531 10 HB THR 2 HB THR 2 3.498 1.075 -12.701 11 HG1 THR 2 HG1 THR 2 4.008 -0.300 -10.843 12 1HG2 THR 2 HG21 THR 2 6.544 1.269 -12.652 13 2HG2 THR 2 HG22 THR 2 5.533 0.607 -13.948 14 3HG2 THR 2 HG23 THR 2 5.465 2.340 -13.575 15 H TRP 3 H TRP 3 2.248 3.583 -11.058 16 HA TRP 3 HA TRP 3 0.847 2.198 -8.868 17 1HB TRP 3 HB1 TRP 3 0.245 4.605 -10.602 18 2HB TRP 3 HB2 TRP 3 -0.987 3.836 -9.606 19 HD1 TRP 3 HD1 TRP 3 2.020 6.097 -9.303 20 HE1 TRP 3 HE1 TRP 3 2.208 6.956 -6.869 21 HE3 TRP 3 HE3 TRP 3 -1.498 3.112 -7.096 22 HZ2 TRP 3 HZ2 TRP 3 1.016 6.400 -4.330 23 HZ3 TRP 3 HZ3 TRP 3 -1.929 3.276 -4.661 24 HH2 TRP 3 HH2 TRP 3 -0.676 4.907 -3.272 25 H GLU 4 H GLU 4 -0.831 0.846 -9.118 26 HA GLU 4 HA GLU 4 -1.336 -0.363 -11.749 27 1HB GLU 4 HB1 GLU 4 -2.251 -1.001 -8.911 28 2HB GLU 4 HB2 GLU 4 -2.660 -1.972 -10.326 29 1HG GLU 4 HG1 GLU 4 -0.351 -2.543 -10.730 30 2HG GLU 4 HG2 GLU 4 0.211 -1.419 -9.487 31 HA PRO 5 HA PRO 5 -5.087 1.894 -12.442 32 1HB PRO 5 HB1 PRO 5 -6.807 0.030 -13.533 33 2HB PRO 5 HB2 PRO 5 -5.408 0.736 -14.388 34 1HG PRO 5 HG1 PRO 5 -5.509 -1.895 -12.890 35 2HG PRO 5 HG2 PRO 5 -4.897 -1.599 -14.545 36 1HD PRO 5 HD1 PRO 5 -3.197 -1.721 -12.473 37 2HD PRO 5 HD2 PRO 5 -2.971 -0.451 -13.706 38 H ASP 6 H ASP 6 -5.399 -1.154 -10.601 39 HA ASP 6 HA ASP 6 -7.913 -0.540 -9.366 40 1HB ASP 6 HB1 ASP 6 -7.315 -2.332 -7.800 41 2HB ASP 6 HB2 ASP 6 -7.081 -2.805 -9.485 42 H GLY 7 H GLY 7 -4.774 0.855 -8.893 43 1HA GLY 7 HA1 GLY 7 -4.348 2.714 -7.593 44 2HA GLY 7 HA2 GLY 7 -5.780 2.412 -6.605 45 H LYS 8 H LYS 8 -2.732 0.708 -7.480 46 HA LYS 8 HA LYS 8 -1.971 0.494 -4.628 47 1HB LYS 8 HB1 LYS 8 -3.124 -1.606 -5.079 48 2HB LYS 8 HB2 LYS 8 -2.180 -1.852 -6.560 49 1HG LYS 8 HG1 LYS 8 -0.106 -2.042 -5.242 50 2HG LYS 8 HG2 LYS 8 -1.008 -1.702 -3.750 51 1HD LYS 8 HD1 LYS 8 -2.280 -3.779 -4.007 52 2HD LYS 8 HD2 LYS 8 -1.588 -4.048 -5.616 53 1HE LYS 8 HE1 LYS 8 -0.482 -5.480 -3.969 54 2HE LYS 8 HE2 LYS 8 0.663 -4.311 -4.649 55 1HZ LYS 8 HZ1 LYS 8 -0.702 -4.058 -2.061 56 2HZ LYS 8 HZ2 LYS 8 0.866 -4.517 -2.284 57 3HZ LYS 8 HZ3 LYS 8 0.390 -2.991 -2.685 58 H LEU 9 H LEU 9 0.110 1.094 -4.424 59 HA LEU 9 HA LEU 9 1.754 1.580 -6.778 60 1HB LEU 9 HB1 LEU 9 1.743 3.123 -4.877 61 2HB LEU 9 HB2 LEU 9 2.300 1.839 -3.801 62 HG LEU 9 HG LEU 9 4.445 1.714 -5.039 63 1HD1 LEU 9 HD11 LEU 9 3.258 3.978 -6.707 64 2HD1 LEU 9 HD12 LEU 9 4.980 3.563 -6.671 65 3HD1 LEU 9 HD13 LEU 9 3.813 2.396 -7.295 66 1HD2 LEU 9 HD21 LEU 9 4.186 3.233 -3.106 67 2HD2 LEU 9 HD22 LEU 9 5.326 3.885 -4.296 68 3HD2 LEU 9 HD23 LEU 9 3.677 4.540 -4.197 69 H THR 10 H THR 10 3.280 0.191 -7.575 70 HA THR 10 HA THR 10 4.499 -1.830 -5.811 71 HB THR 10 HB THR 10 2.696 -3.033 -6.976 72 HG1 THR 10 HG1 THR 10 4.066 -4.619 -7.846 73 1HG2 THR 10 HG21 THR 10 4.126 -2.281 -9.570 74 2HG2 THR 10 HG22 THR 10 2.739 -3.371 -9.399 75 3HG2 THR 10 HG23 THR 10 2.549 -1.646 -9.052 76 H CYS 11 H CYS 11 6.619 -2.492 -6.609 77 HA CYS 11 HA CYS 11 7.791 -0.706 -8.651 78 1HB CYS 11 HB1 CYS 11 7.865 0.272 -6.232 79 2HB CYS 11 HB2 CYS 11 9.099 -0.952 -5.931 80 1HN NH2 12 HN1 NH2 12 10.328 -3.079 -9.286 81 2HN NH2 12 HN2 NH2 12 9.856 -1.401 -9.456 Start of MODEL 9 1 1H ACE 0 H01 ACE 0 10.323 1.023 -12.297 2 2H ACE 0 H02 ACE 0 9.907 2.749 -12.239 3 3H ACE 0 H03 ACE 0 10.981 2.048 -11.004 4 H CYS 1 H CYS 1 9.050 3.362 -9.867 5 HA CYS 1 HA CYS 1 7.236 1.309 -8.761 6 1HB CYS 1 HB1 CYS 1 7.754 4.162 -7.852 7 2HB CYS 1 HB2 CYS 1 6.840 2.908 -7.013 8 H THR 2 H THR 2 5.571 0.979 -10.114 9 HA THR 2 HA THR 2 4.263 3.280 -11.456 10 HB THR 2 HB THR 2 3.336 1.472 -12.908 11 HG1 THR 2 HG1 THR 2 3.521 -0.237 -11.421 12 1HG2 THR 2 HG21 THR 2 6.381 1.470 -12.677 13 2HG2 THR 2 HG22 THR 2 5.426 1.001 -14.095 14 3HG2 THR 2 HG23 THR 2 5.410 2.685 -13.537 15 H TRP 3 H TRP 3 2.279 3.926 -10.881 16 HA TRP 3 HA TRP 3 0.656 2.527 -8.911 17 1HB TRP 3 HB1 TRP 3 0.262 4.967 -10.662 18 2HB TRP 3 HB2 TRP 3 -1.054 4.259 -9.730 19 HD1 TRP 3 HD1 TRP 3 1.783 6.615 -9.326 20 HE1 TRP 3 HE1 TRP 3 1.976 7.366 -6.857 21 HE3 TRP 3 HE3 TRP 3 -1.383 3.221 -7.175 22 HZ2 TRP 3 HZ2 TRP 3 0.925 6.579 -4.316 23 HZ3 TRP 3 HZ3 TRP 3 -1.745 3.226 -4.723 24 HH2 TRP 3 HH2 TRP 3 -0.580 4.879 -3.287 25 H GLU 4 H GLU 4 -0.664 0.878 -9.332 26 HA GLU 4 HA GLU 4 -1.215 0.083 -12.095 27 1HB GLU 4 HB1 GLU 4 -1.939 -1.221 -9.438 28 2HB GLU 4 HB2 GLU 4 -2.094 -1.968 -11.034 29 1HG GLU 4 HG1 GLU 4 0.481 -1.181 -9.615 30 2HG GLU 4 HG2 GLU 4 -0.107 -2.809 -9.970 31 HA PRO 5 HA PRO 5 -5.284 1.706 -12.502 32 1HB PRO 5 HB1 PRO 5 -6.235 -1.139 -12.931 33 2HB PRO 5 HB2 PRO 5 -6.671 0.332 -13.850 34 1HG PRO 5 HG1 PRO 5 -4.793 -1.337 -14.839 35 2HG PRO 5 HG2 PRO 5 -4.477 0.426 -14.836 36 1HD PRO 5 HD1 PRO 5 -3.478 -1.652 -12.879 37 2HD PRO 5 HD2 PRO 5 -2.595 -0.319 -13.682 38 H ASP 6 H ASP 6 -5.221 -1.284 -10.525 39 HA ASP 6 HA ASP 6 -7.650 -0.836 -9.113 40 1HB ASP 6 HB1 ASP 6 -6.845 -2.603 -7.633 41 2HB ASP 6 HB2 ASP 6 -6.600 -3.028 -9.330 42 H GLY 7 H GLY 7 -4.580 0.751 -8.783 43 1HA GLY 7 HA1 GLY 7 -4.204 2.626 -7.476 44 2HA GLY 7 HA2 GLY 7 -5.534 2.199 -6.394 45 H LYS 8 H LYS 8 -2.454 0.736 -7.549 46 HA LYS 8 HA LYS 8 -1.506 0.414 -4.756 47 1HB LYS 8 HB1 LYS 8 -2.571 -1.697 -5.368 48 2HB LYS 8 HB2 LYS 8 -1.598 -1.800 -6.851 49 1HG LYS 8 HG1 LYS 8 0.476 -1.856 -5.431 50 2HG LYS 8 HG2 LYS 8 -0.539 -1.836 -3.985 51 1HD LYS 8 HD1 LYS 8 -0.455 -3.972 -6.170 52 2HD LYS 8 HD2 LYS 8 0.238 -4.105 -4.550 53 1HE LYS 8 HE1 LYS 8 -2.728 -3.963 -5.255 54 2HE LYS 8 HE2 LYS 8 -1.832 -5.357 -4.648 55 1HZ LYS 8 HZ1 LYS 8 -1.429 -4.154 -2.626 56 2HZ LYS 8 HZ2 LYS 8 -2.292 -2.862 -3.181 57 3HZ LYS 8 HZ3 LYS 8 -3.046 -4.303 -2.918 58 H LEU 9 H LEU 9 0.496 1.252 -4.633 59 HA LEU 9 HA LEU 9 1.993 1.930 -7.035 60 1HB LEU 9 HB1 LEU 9 1.900 3.433 -5.107 61 2HB LEU 9 HB2 LEU 9 2.658 2.215 -4.083 62 HG LEU 9 HG LEU 9 4.726 2.341 -5.447 63 1HD1 LEU 9 HD11 LEU 9 3.137 4.375 -7.068 64 2HD1 LEU 9 HD12 LEU 9 4.902 4.265 -7.113 65 3HD1 LEU 9 HD13 LEU 9 3.926 2.896 -7.659 66 1HD2 LEU 9 HD21 LEU 9 4.408 3.851 -3.510 67 2HD2 LEU 9 HD22 LEU 9 5.396 4.606 -4.774 68 3HD2 LEU 9 HD23 LEU 9 3.693 5.075 -4.582 69 H THR 10 H THR 10 2.665 0.044 -8.038 70 HA THR 10 HA THR 10 3.897 -2.132 -6.440 71 HB THR 10 HB THR 10 2.943 -1.992 -9.324 72 HG1 THR 10 HG1 THR 10 1.293 -3.317 -8.437 73 1HG2 THR 10 HG21 THR 10 3.162 -4.469 -9.244 74 2HG2 THR 10 HG22 THR 10 4.737 -3.678 -9.076 75 3HG2 THR 10 HG23 THR 10 3.922 -4.348 -7.644 76 H CYS 11 H CYS 11 6.054 -2.265 -6.319 77 HA CYS 11 HA CYS 11 7.764 -1.193 -8.485 78 1HB CYS 11 HB1 CYS 11 7.277 0.461 -6.536 79 2HB CYS 11 HB2 CYS 11 8.339 -0.559 -5.570 80 1HN NH2 12 HN1 NH2 12 10.254 -3.590 -7.653 81 2HN NH2 12 HN2 NH2 12 9.940 -2.065 -8.455 Start of MODEL 10 1 1H ACE 0 H01 ACE 0 11.854 1.315 -11.149 2 2H ACE 0 H02 ACE 0 10.871 2.659 -11.769 3 3H ACE 0 H03 ACE 0 11.618 2.770 -10.157 4 H CYS 1 H CYS 1 9.079 3.323 -10.020 5 HA CYS 1 HA CYS 1 7.475 0.897 -9.570 6 1HB CYS 1 HB1 CYS 1 7.646 3.107 -7.497 7 2HB CYS 1 HB2 CYS 1 6.855 1.540 -7.334 8 H THR 2 H THR 2 5.274 1.188 -9.742 9 HA THR 2 HA THR 2 4.326 3.798 -10.819 10 HB THR 2 HB THR 2 3.293 2.495 -12.698 11 HG1 THR 2 HG1 THR 2 3.510 0.438 -11.609 12 1HG2 THR 2 HG21 THR 2 6.334 2.255 -12.640 13 2HG2 THR 2 HG22 THR 2 5.286 2.305 -14.068 14 3HG2 THR 2 HG23 THR 2 5.433 3.738 -13.032 15 H TRP 3 H TRP 3 2.090 4.067 -10.807 16 HA TRP 3 HA TRP 3 0.573 2.592 -8.801 17 1HB TRP 3 HB1 TRP 3 -0.147 4.815 -10.744 18 2HB TRP 3 HB2 TRP 3 -1.253 4.119 -9.559 19 HD1 TRP 3 HD1 TRP 3 1.388 6.725 -9.878 20 HE1 TRP 3 HE1 TRP 3 1.867 7.822 -7.585 21 HE3 TRP 3 HE3 TRP 3 -1.155 3.474 -6.860 22 HZ2 TRP 3 HZ2 TRP 3 1.273 7.319 -4.834 23 HZ3 TRP 3 HZ3 TRP 3 -1.098 3.753 -4.400 24 HH2 TRP 3 HH2 TRP 3 0.119 5.657 -3.379 25 H GLU 4 H GLU 4 -0.802 0.938 -9.185 26 HA GLU 4 HA GLU 4 -1.086 -0.110 -11.912 27 1HB GLU 4 HB1 GLU 4 -2.011 -1.159 -9.210 28 2HB GLU 4 HB2 GLU 4 -2.158 -2.020 -10.753 29 1HG GLU 4 HG1 GLU 4 0.350 -1.837 -11.015 30 2HG GLU 4 HG2 GLU 4 0.421 -1.226 -9.353 31 HA PRO 5 HA PRO 5 -5.210 1.382 -12.734 32 1HB PRO 5 HB1 PRO 5 -5.955 -1.543 -13.014 33 2HB PRO 5 HB2 PRO 5 -6.435 -0.167 -14.052 34 1HG PRO 5 HG1 PRO 5 -4.403 -1.764 -14.833 35 2HG PRO 5 HG2 PRO 5 -4.199 0.012 -14.931 36 1HD PRO 5 HD1 PRO 5 -3.180 -1.869 -12.796 37 2HD PRO 5 HD2 PRO 5 -2.339 -0.527 -13.631 38 H ASP 6 H ASP 6 -5.034 -1.446 -10.522 39 HA ASP 6 HA ASP 6 -7.566 -0.827 -9.241 40 1HB ASP 6 HB1 ASP 6 -7.161 -2.772 -7.915 41 2HB ASP 6 HB2 ASP 6 -6.802 -3.130 -9.604 42 H GLY 7 H GLY 7 -4.958 1.033 -9.061 43 1HA GLY 7 HA1 GLY 7 -4.500 2.726 -7.642 44 2HA GLY 7 HA2 GLY 7 -5.898 2.242 -6.677 45 H LYS 8 H LYS 8 -2.607 0.920 -7.416 46 HA LYS 8 HA LYS 8 -1.812 1.264 -4.644 47 1HB LYS 8 HB1 LYS 8 -1.080 -1.104 -4.361 48 2HB LYS 8 HB2 LYS 8 -2.832 -0.855 -4.329 49 1HG LYS 8 HG1 LYS 8 -3.071 -1.711 -6.591 50 2HG LYS 8 HG2 LYS 8 -1.316 -1.783 -6.806 51 1HD LYS 8 HD1 LYS 8 -2.279 -3.994 -6.382 52 2HD LYS 8 HD2 LYS 8 -1.105 -3.536 -5.139 53 1HE LYS 8 HE1 LYS 8 -2.871 -3.053 -3.545 54 2HE LYS 8 HE2 LYS 8 -4.119 -3.196 -4.797 55 1HZ LYS 8 HZ1 LYS 8 -2.391 -5.364 -3.846 56 2HZ LYS 8 HZ2 LYS 8 -3.976 -5.141 -3.451 57 3HZ LYS 8 HZ3 LYS 8 -3.557 -5.497 -5.005 58 H LEU 9 H LEU 9 0.373 1.430 -4.407 59 HA LEU 9 HA LEU 9 1.868 1.905 -6.869 60 1HB LEU 9 HB1 LEU 9 1.741 3.217 -4.494 61 2HB LEU 9 HB2 LEU 9 3.142 2.212 -4.169 62 HG LEU 9 HG LEU 9 2.766 4.128 -6.520 63 1HD1 LEU 9 HD11 LEU 9 3.105 5.215 -4.299 64 2HD1 LEU 9 HD12 LEU 9 4.599 4.283 -4.085 65 3HD1 LEU 9 HD13 LEU 9 4.475 5.481 -5.392 66 1HD2 LEU 9 HD21 LEU 9 5.161 2.417 -5.734 67 2HD2 LEU 9 HD22 LEU 9 4.210 2.287 -7.232 68 3HD2 LEU 9 HD23 LEU 9 5.191 3.726 -6.941 69 H THR 10 H THR 10 3.098 0.257 -7.768 70 HA THR 10 HA THR 10 4.313 -1.787 -5.957 71 HB THR 10 HB THR 10 3.876 -3.480 -7.672 72 HG1 THR 10 HG1 THR 10 2.380 -2.952 -9.327 73 1HG2 THR 10 HG21 THR 10 1.281 -2.110 -6.836 74 2HG2 THR 10 HG22 THR 10 1.525 -3.827 -7.211 75 3HG2 THR 10 HG23 THR 10 2.272 -3.127 -5.767 76 H CYS 11 H CYS 11 6.321 -2.493 -6.491 77 HA CYS 11 HA CYS 11 7.845 -0.811 -8.403 78 1HB CYS 11 HB1 CYS 11 8.678 -2.441 -6.003 79 2HB CYS 11 HB2 CYS 11 9.792 -1.591 -7.080 80 1HN NH2 12 HN1 NH2 12 9.180 -3.387 -10.382 81 2HN NH2 12 HN2 NH2 12 9.286 -1.705 -9.894 Start of MODEL 11 1 1H ACE 0 H01 ACE 0 11.094 1.857 -11.212 2 2H ACE 0 H02 ACE 0 10.428 0.576 -12.248 3 3H ACE 0 H03 ACE 0 10.021 2.276 -12.570 4 H CYS 1 H CYS 1 9.169 3.399 -10.395 5 HA CYS 1 HA CYS 1 7.370 1.649 -8.836 6 1HB CYS 1 HB1 CYS 1 8.045 4.607 -8.643 7 2HB CYS 1 HB2 CYS 1 6.916 3.753 -7.603 8 H THR 2 H THR 2 5.851 0.974 -10.239 9 HA THR 2 HA THR 2 4.295 2.940 -11.819 10 HB THR 2 HB THR 2 3.397 0.809 -12.842 11 HG1 THR 2 HG1 THR 2 4.060 -0.514 -10.991 12 1HG2 THR 2 HG21 THR 2 5.422 0.350 -14.156 13 2HG2 THR 2 HG22 THR 2 5.235 2.096 -13.899 14 3HG2 THR 2 HG23 THR 2 6.427 1.178 -12.950 15 H TRP 3 H TRP 3 2.296 3.532 -11.208 16 HA TRP 3 HA TRP 3 0.917 2.199 -8.965 17 1HB TRP 3 HB1 TRP 3 0.305 4.625 -10.681 18 2HB TRP 3 HB2 TRP 3 -0.828 3.946 -9.515 19 HD1 TRP 3 HD1 TRP 3 2.223 6.132 -9.691 20 HE1 TRP 3 HE1 TRP 3 2.782 7.040 -7.334 21 HE3 TRP 3 HE3 TRP 3 -0.907 3.194 -6.905 22 HZ2 TRP 3 HZ2 TRP 3 1.967 6.567 -4.635 23 HZ3 TRP 3 HZ3 TRP 3 -0.945 3.403 -4.440 24 HH2 TRP 3 HH2 TRP 3 0.444 5.116 -3.299 25 H GLU 4 H GLU 4 -0.780 0.830 -9.224 26 HA GLU 4 HA GLU 4 -1.439 -0.146 -11.922 27 1HB GLU 4 HB1 GLU 4 -2.262 -1.043 -9.121 28 2HB GLU 4 HB2 GLU 4 -2.729 -1.845 -10.624 29 1HG GLU 4 HG1 GLU 4 -0.304 -2.182 -11.168 30 2HG GLU 4 HG2 GLU 4 0.104 -1.549 -9.565 31 HA PRO 5 HA PRO 5 -5.201 2.195 -12.218 32 1HB PRO 5 HB1 PRO 5 -6.961 0.456 -13.436 33 2HB PRO 5 HB2 PRO 5 -5.593 1.249 -14.267 34 1HG PRO 5 HG1 PRO 5 -5.645 -1.524 -13.047 35 2HG PRO 5 HG2 PRO 5 -5.102 -1.059 -14.687 36 1HD PRO 5 HD1 PRO 5 -3.317 -1.393 -12.713 37 2HD PRO 5 HD2 PRO 5 -3.138 -0.003 -13.817 38 H ASP 6 H ASP 6 -5.381 -1.014 -10.664 39 HA ASP 6 HA ASP 6 -7.851 -0.590 -9.279 40 1HB ASP 6 HB1 ASP 6 -7.130 -2.455 -7.869 41 2HB ASP 6 HB2 ASP 6 -6.938 -2.805 -9.589 42 H GLY 7 H GLY 7 -4.723 0.856 -8.824 43 1HA GLY 7 HA1 GLY 7 -4.310 2.663 -7.449 44 2HA GLY 7 HA2 GLY 7 -5.706 2.275 -6.439 45 H LYS 8 H LYS 8 -2.628 0.696 -7.469 46 HA LYS 8 HA LYS 8 -1.799 0.399 -4.654 47 1HB LYS 8 HB1 LYS 8 -2.978 -1.691 -5.123 48 2HB LYS 8 HB2 LYS 8 -2.036 -1.921 -6.608 49 1HG LYS 8 HG1 LYS 8 0.036 -2.122 -5.304 50 2HG LYS 8 HG2 LYS 8 -0.852 -1.791 -3.799 51 1HD LYS 8 HD1 LYS 8 -2.200 -3.844 -4.161 52 2HD LYS 8 HD2 LYS 8 -1.306 -4.177 -5.654 53 1HE LYS 8 HE1 LYS 8 -0.088 -4.008 -2.856 54 2HE LYS 8 HE2 LYS 8 -0.466 -5.503 -3.731 55 1HZ LYS 8 HZ1 LYS 8 1.082 -4.832 -5.422 56 2HZ LYS 8 HZ2 LYS 8 1.468 -3.467 -4.581 57 3HZ LYS 8 HZ3 LYS 8 1.816 -4.949 -3.950 58 H LEU 9 H LEU 9 0.338 0.699 -4.420 59 HA LEU 9 HA LEU 9 1.918 1.541 -6.716 60 1HB LEU 9 HB1 LEU 9 1.775 2.462 -4.237 61 2HB LEU 9 HB2 LEU 9 2.973 1.224 -3.896 62 HG LEU 9 HG LEU 9 3.197 3.480 -5.950 63 1HD1 LEU 9 HD11 LEU 9 3.289 4.203 -3.573 64 2HD1 LEU 9 HD12 LEU 9 4.614 3.055 -3.287 65 3HD1 LEU 9 HD13 LEU 9 4.840 4.424 -4.399 66 1HD2 LEU 9 HD21 LEU 9 5.138 1.265 -5.189 67 2HD2 LEU 9 HD22 LEU 9 4.555 1.721 -6.814 68 3HD2 LEU 9 HD23 LEU 9 5.654 2.787 -5.939 69 H THR 10 H THR 10 3.220 0.159 -7.851 70 HA THR 10 HA THR 10 4.314 -2.288 -6.528 71 HB THR 10 HB THR 10 4.269 -3.349 -8.768 72 HG1 THR 10 HG1 THR 10 2.729 -1.059 -9.416 73 1HG2 THR 10 HG21 THR 10 1.890 -3.925 -8.727 74 2HG2 THR 10 HG22 THR 10 2.541 -3.852 -7.080 75 3HG2 THR 10 HG23 THR 10 1.538 -2.521 -7.696 76 H CYS 11 H CYS 11 6.397 -1.894 -6.144 77 HA CYS 11 HA CYS 11 8.075 -0.840 -8.324 78 1HB CYS 11 HB1 CYS 11 7.348 1.010 -6.669 79 2HB CYS 11 HB2 CYS 11 8.407 0.230 -5.499 80 1HN NH2 12 HN1 NH2 12 10.742 -2.850 -7.137 81 2HN NH2 12 HN2 NH2 12 10.298 -1.499 -8.160 Start of MODEL 12 1 1H ACE 0 H01 ACE 0 9.876 2.595 -12.281 2 2H ACE 0 H02 ACE 0 10.942 1.860 -11.060 3 3H ACE 0 H03 ACE 0 10.252 0.859 -12.356 4 H CYS 1 H CYS 1 9.050 3.209 -9.900 5 HA CYS 1 HA CYS 1 7.192 1.193 -8.798 6 1HB CYS 1 HB1 CYS 1 7.785 4.026 -7.872 7 2HB CYS 1 HB2 CYS 1 6.847 2.788 -7.036 8 H THR 2 H THR 2 5.445 0.919 -10.029 9 HA THR 2 HA THR 2 4.232 3.235 -11.440 10 HB THR 2 HB THR 2 3.215 1.415 -12.819 11 HG1 THR 2 HG1 THR 2 3.512 -0.181 -11.090 12 1HG2 THR 2 HG21 THR 2 6.261 1.319 -12.638 13 2HG2 THR 2 HG22 THR 2 5.269 0.830 -14.024 14 3HG2 THR 2 HG23 THR 2 5.315 2.533 -13.526 15 H TRP 3 H TRP 3 2.313 4.006 -10.808 16 HA TRP 3 HA TRP 3 0.598 2.680 -8.861 17 1HB TRP 3 HB1 TRP 3 0.361 5.154 -10.597 18 2HB TRP 3 HB2 TRP 3 -1.009 4.509 -9.697 19 HD1 TRP 3 HD1 TRP 3 1.849 6.786 -9.231 20 HE1 TRP 3 HE1 TRP 3 2.052 7.489 -6.749 21 HE3 TRP 3 HE3 TRP 3 -1.340 3.374 -7.140 22 HZ2 TRP 3 HZ2 TRP 3 1.000 6.660 -4.221 23 HZ3 TRP 3 HZ3 TRP 3 -1.688 3.329 -4.688 24 HH2 TRP 3 HH2 TRP 3 -0.496 4.934 -3.222 25 H GLU 4 H GLU 4 -0.573 0.934 -9.394 26 HA GLU 4 HA GLU 4 -1.171 0.341 -12.195 27 1HB GLU 4 HB1 GLU 4 -1.638 -1.190 -9.608 28 2HB GLU 4 HB2 GLU 4 -1.986 -1.816 -11.231 29 1HG GLU 4 HG1 GLU 4 0.435 -1.398 -11.838 30 2HG GLU 4 HG2 GLU 4 0.740 -1.030 -10.131 31 HA PRO 5 HA PRO 5 -5.342 1.718 -12.416 32 1HB PRO 5 HB1 PRO 5 -6.128 -1.148 -13.011 33 2HB PRO 5 HB2 PRO 5 -6.678 0.349 -13.821 34 1HG PRO 5 HG1 PRO 5 -4.723 -1.123 -14.958 35 2HG PRO 5 HG2 PRO 5 -4.515 0.651 -14.838 36 1HD PRO 5 HD1 PRO 5 -3.352 -1.490 -13.050 37 2HD PRO 5 HD2 PRO 5 -2.566 -0.054 -13.773 38 H ASP 6 H ASP 6 -5.041 -1.360 -10.603 39 HA ASP 6 HA ASP 6 -7.465 -1.189 -9.140 40 1HB ASP 6 HB1 ASP 6 -6.456 -2.883 -7.695 41 2HB ASP 6 HB2 ASP 6 -6.199 -3.255 -9.403 42 H GLY 7 H GLY 7 -4.512 0.632 -8.770 43 1HA GLY 7 HA1 GLY 7 -4.322 2.542 -7.468 44 2HA GLY 7 HA2 GLY 7 -5.619 2.001 -6.397 45 H LYS 8 H LYS 8 -2.402 0.806 -7.524 46 HA LYS 8 HA LYS 8 -1.446 0.695 -4.749 47 1HB LYS 8 HB1 LYS 8 -2.458 -1.561 -5.200 48 2HB LYS 8 HB2 LYS 8 -1.421 -1.714 -6.615 49 1HG LYS 8 HG1 LYS 8 -0.520 -2.978 -4.756 50 2HG LYS 8 HG2 LYS 8 0.587 -1.694 -5.220 51 1HD LYS 8 HD1 LYS 8 0.490 -1.972 -2.820 52 2HD LYS 8 HD2 LYS 8 -0.065 -0.359 -3.243 53 1HE LYS 8 HE1 LYS 8 -2.042 -2.642 -2.810 54 2HE LYS 8 HE2 LYS 8 -1.336 -1.772 -1.440 55 1HZ LYS 8 HZ1 LYS 8 -2.189 0.252 -2.288 56 2HZ LYS 8 HZ2 LYS 8 -2.880 -0.498 -3.578 57 3HZ LYS 8 HZ3 LYS 8 -3.402 -0.837 -2.055 58 H LEU 9 H LEU 9 0.557 1.461 -4.657 59 HA LEU 9 HA LEU 9 2.053 2.075 -7.067 60 1HB LEU 9 HB1 LEU 9 1.970 3.610 -5.168 61 2HB LEU 9 HB2 LEU 9 2.708 2.405 -4.116 62 HG LEU 9 HG LEU 9 4.790 2.495 -5.458 63 1HD1 LEU 9 HD11 LEU 9 3.249 4.526 -7.131 64 2HD1 LEU 9 HD12 LEU 9 5.011 4.361 -7.166 65 3HD1 LEU 9 HD13 LEU 9 3.995 3.013 -7.689 66 1HD2 LEU 9 HD21 LEU 9 4.458 4.044 -3.556 67 2HD2 LEU 9 HD22 LEU 9 5.463 4.771 -4.822 68 3HD2 LEU 9 HD23 LEU 9 3.760 5.250 -4.659 69 H THR 10 H THR 10 2.588 0.084 -7.995 70 HA THR 10 HA THR 10 3.809 -2.036 -6.326 71 HB THR 10 HB THR 10 2.765 -2.032 -9.180 72 HG1 THR 10 HG1 THR 10 1.009 -3.084 -8.171 73 1HG2 THR 10 HG21 THR 10 2.788 -4.502 -8.911 74 2HG2 THR 10 HG22 THR 10 4.426 -3.833 -8.822 75 3HG2 THR 10 HG23 THR 10 3.585 -4.324 -7.334 76 H CYS 11 H CYS 11 5.954 -2.331 -6.316 77 HA CYS 11 HA CYS 11 7.639 -1.320 -8.536 78 1HB CYS 11 HB1 CYS 11 7.241 0.329 -6.565 79 2HB CYS 11 HB2 CYS 11 8.292 -0.728 -5.627 80 1HN NH2 12 HN1 NH2 12 10.084 -3.789 -7.780 81 2HN NH2 12 HN2 NH2 12 9.791 -2.251 -8.564 Start of MODEL 13 1 1H ACE 0 H01 ACE 0 10.982 2.650 -11.207 2 2H ACE 0 H02 ACE 0 11.490 2.924 -9.524 3 3H ACE 0 H03 ACE 0 11.921 1.410 -10.349 4 H CYS 1 H CYS 1 8.936 3.354 -9.781 5 HA CYS 1 HA CYS 1 7.376 0.895 -9.374 6 1HB CYS 1 HB1 CYS 1 7.181 3.228 -7.445 7 2HB CYS 1 HB2 CYS 1 6.440 1.634 -7.291 8 H THR 2 H THR 2 5.141 1.149 -9.691 9 HA THR 2 HA THR 2 4.248 3.667 -10.999 10 HB THR 2 HB THR 2 3.285 2.244 -12.826 11 HG1 THR 2 HG1 THR 2 3.367 0.239 -11.791 12 1HG2 THR 2 HG21 THR 2 6.321 2.030 -12.637 13 2HG2 THR 2 HG22 THR 2 5.329 1.986 -14.104 14 3HG2 THR 2 HG23 THR 2 5.429 3.480 -13.152 15 H TRP 3 H TRP 3 2.112 4.108 -10.778 16 HA TRP 3 HA TRP 3 0.489 2.626 -8.877 17 1HB TRP 3 HB1 TRP 3 -0.050 4.952 -10.757 18 2HB TRP 3 HB2 TRP 3 -1.280 4.226 -9.725 19 HD1 TRP 3 HD1 TRP 3 1.279 6.870 -9.647 20 HE1 TRP 3 HE1 TRP 3 1.515 7.834 -7.258 21 HE3 TRP 3 HE3 TRP 3 -1.261 3.271 -7.045 22 HZ2 TRP 3 HZ2 TRP 3 0.697 7.146 -4.607 23 HZ3 TRP 3 HZ3 TRP 3 -1.432 3.405 -4.581 24 HH2 TRP 3 HH2 TRP 3 -0.502 5.356 -3.357 25 H GLU 4 H GLU 4 -0.669 0.862 -9.350 26 HA GLU 4 HA GLU 4 -1.160 0.092 -12.143 27 1HB GLU 4 HB1 GLU 4 -1.771 -1.325 -9.514 28 2HB GLU 4 HB2 GLU 4 -1.901 -2.045 -11.123 29 1HG GLU 4 HG1 GLU 4 0.637 -1.086 -9.753 30 2HG GLU 4 HG2 GLU 4 0.173 -2.757 -10.095 31 HA PRO 5 HA PRO 5 -5.273 1.451 -12.582 32 1HB PRO 5 HB1 PRO 5 -6.161 -1.434 -12.849 33 2HB PRO 5 HB2 PRO 5 -6.640 -0.024 -13.842 34 1HG PRO 5 HG1 PRO 5 -4.726 -1.687 -14.762 35 2HG PRO 5 HG2 PRO 5 -4.444 0.080 -14.837 36 1HD PRO 5 HD1 PRO 5 -3.427 -1.889 -12.783 37 2HD PRO 5 HD2 PRO 5 -2.541 -0.599 -13.651 38 H ASP 6 H ASP 6 -5.067 -1.361 -10.376 39 HA ASP 6 HA ASP 6 -7.501 -0.678 -8.937 40 1HB ASP 6 HB1 ASP 6 -7.038 -2.625 -7.635 41 2HB ASP 6 HB2 ASP 6 -6.773 -3.005 -9.338 42 H GLY 7 H GLY 7 -4.887 1.152 -8.970 43 1HA GLY 7 HA1 GLY 7 -4.112 2.747 -7.570 44 2HA GLY 7 HA2 GLY 7 -5.418 2.340 -6.447 45 H LYS 8 H LYS 8 -2.533 0.583 -7.690 46 HA LYS 8 HA LYS 8 -1.542 0.207 -4.893 47 1HB LYS 8 HB1 LYS 8 -1.649 -1.776 -7.196 48 2HB LYS 8 HB2 LYS 8 -0.679 -2.030 -5.754 49 1HG LYS 8 HG1 LYS 8 -3.709 -1.732 -5.865 50 2HG LYS 8 HG2 LYS 8 -2.808 -3.234 -5.655 51 1HD LYS 8 HD1 LYS 8 -3.029 -0.946 -3.643 52 2HD LYS 8 HD2 LYS 8 -3.760 -2.542 -3.577 53 1HE LYS 8 HE1 LYS 8 -1.982 -2.795 -2.133 54 2HE LYS 8 HE2 LYS 8 -1.326 -3.480 -3.627 55 1HZ LYS 8 HZ1 LYS 8 -0.880 -0.759 -2.593 56 2HZ LYS 8 HZ2 LYS 8 0.194 -2.006 -2.520 57 3HZ LYS 8 HZ3 LYS 8 -0.219 -1.360 -3.975 58 H LEU 9 H LEU 9 0.271 1.300 -4.658 59 HA LEU 9 HA LEU 9 1.910 2.133 -6.885 60 1HB LEU 9 HB1 LEU 9 1.441 3.196 -4.475 61 2HB LEU 9 HB2 LEU 9 2.864 2.287 -4.018 62 HG LEU 9 HG LEU 9 2.611 4.372 -6.235 63 1HD1 LEU 9 HD11 LEU 9 2.668 5.244 -3.901 64 2HD1 LEU 9 HD12 LEU 9 4.195 4.382 -3.629 65 3HD1 LEU 9 HD13 LEU 9 4.115 5.697 -4.820 66 1HD2 LEU 9 HD21 LEU 9 5.026 2.718 -5.408 67 2HD2 LEU 9 HD22 LEU 9 4.214 2.706 -6.994 68 3HD2 LEU 9 HD23 LEU 9 5.080 4.153 -6.461 69 H THR 10 H THR 10 2.570 0.221 -7.911 70 HA THR 10 HA THR 10 3.776 -1.951 -6.308 71 HB THR 10 HB THR 10 2.875 -1.838 -9.207 72 HG1 THR 10 HG1 THR 10 1.189 -1.575 -7.694 73 1HG2 THR 10 HG21 THR 10 2.894 -4.312 -9.019 74 2HG2 THR 10 HG22 THR 10 4.521 -3.643 -8.818 75 3HG2 THR 10 HG23 THR 10 3.602 -4.187 -7.396 76 H CYS 11 H CYS 11 5.909 -2.258 -6.239 77 HA CYS 11 HA CYS 11 7.710 -0.716 -8.019 78 1HB CYS 11 HB1 CYS 11 8.126 -2.115 -5.371 79 2HB CYS 11 HB2 CYS 11 9.403 -1.324 -6.300 80 1HN NH2 12 HN1 NH2 12 9.431 -3.394 -9.500 81 2HN NH2 12 HN2 NH2 12 9.383 -1.671 -9.177 Start of MODEL 14 1 1H ACE 0 H01 ACE 0 11.451 3.503 -11.182 2 2H ACE 0 H02 ACE 0 11.717 4.027 -9.501 3 3H ACE 0 H03 ACE 0 12.486 2.542 -10.103 4 H CYS 1 H CYS 1 9.166 3.960 -10.048 5 HA CYS 1 HA CYS 1 8.025 1.304 -9.492 6 1HB CYS 1 HB1 CYS 1 7.301 3.754 -7.842 7 2HB CYS 1 HB2 CYS 1 6.691 2.112 -7.644 8 H THR 2 H THR 2 5.618 1.420 -9.491 9 HA THR 2 HA THR 2 4.497 3.269 -11.516 10 HB THR 2 HB THR 2 3.578 1.317 -12.724 11 HG1 THR 2 HG1 THR 2 5.114 -0.145 -10.842 12 1HG2 THR 2 HG21 THR 2 6.606 1.042 -12.499 13 2HG2 THR 2 HG22 THR 2 5.572 0.548 -13.849 14 3HG2 THR 2 HG23 THR 2 5.763 2.271 -13.471 15 H TRP 3 H TRP 3 2.102 2.934 -11.652 16 HA TRP 3 HA TRP 3 0.893 2.036 -9.065 17 1HB TRP 3 HB1 TRP 3 0.191 4.340 -10.907 18 2HB TRP 3 HB2 TRP 3 -0.948 3.653 -9.752 19 HD1 TRP 3 HD1 TRP 3 1.993 5.984 -9.907 20 HE1 TRP 3 HE1 TRP 3 2.398 7.022 -7.571 21 HE3 TRP 3 HE3 TRP 3 -1.109 3.012 -7.131 22 HZ2 TRP 3 HZ2 TRP 3 1.483 6.625 -4.892 23 HZ3 TRP 3 HZ3 TRP 3 -1.258 3.312 -4.678 24 HH2 TRP 3 HH2 TRP 3 -0.017 5.148 -3.557 25 H GLU 4 H GLU 4 -0.897 0.770 -9.194 26 HA GLU 4 HA GLU 4 -1.535 -0.533 -11.760 27 1HB GLU 4 HB1 GLU 4 -2.428 -0.983 -8.878 28 2HB GLU 4 HB2 GLU 4 -2.966 -1.959 -10.249 29 1HG GLU 4 HG1 GLU 4 -0.622 -2.620 -10.710 30 2HG GLU 4 HG2 GLU 4 -0.082 -1.664 -9.321 31 HA PRO 5 HA PRO 5 -5.191 1.952 -12.399 32 1HB PRO 5 HB1 PRO 5 -7.012 0.160 -13.430 33 2HB PRO 5 HB2 PRO 5 -5.602 0.785 -14.331 34 1HG PRO 5 HG1 PRO 5 -5.794 -1.821 -12.798 35 2HG PRO 5 HG2 PRO 5 -5.212 -1.574 -14.471 36 1HD PRO 5 HD1 PRO 5 -3.473 -1.756 -12.428 37 2HD PRO 5 HD2 PRO 5 -3.204 -0.533 -13.700 38 H ASP 6 H ASP 6 -5.543 -1.093 -10.581 39 HA ASP 6 HA ASP 6 -7.953 -0.410 -9.187 40 1HB ASP 6 HB1 ASP 6 -7.255 -2.244 -7.654 41 2HB ASP 6 HB2 ASP 6 -7.289 -2.689 -9.362 42 H GLY 7 H GLY 7 -4.773 0.914 -8.900 43 1HA GLY 7 HA1 GLY 7 -4.173 2.706 -7.608 44 2HA GLY 7 HA2 GLY 7 -5.623 2.523 -6.616 45 H LYS 8 H LYS 8 -2.698 0.592 -7.428 46 HA LYS 8 HA LYS 8 -1.900 0.512 -4.585 47 1HB LYS 8 HB1 LYS 8 -2.226 -1.922 -6.377 48 2HB LYS 8 HB2 LYS 8 -1.248 -1.906 -4.899 49 1HG LYS 8 HG1 LYS 8 -3.286 -1.183 -3.616 50 2HG LYS 8 HG2 LYS 8 -4.261 -1.446 -5.068 51 1HD LYS 8 HD1 LYS 8 -2.536 -3.568 -3.701 52 2HD LYS 8 HD2 LYS 8 -4.272 -3.350 -3.433 53 1HE LYS 8 HE1 LYS 8 -4.738 -3.833 -5.802 54 2HE LYS 8 HE2 LYS 8 -3.004 -4.051 -6.120 55 1HZ LYS 8 HZ1 LYS 8 -4.622 -5.656 -4.283 56 2HZ LYS 8 HZ2 LYS 8 -4.103 -6.113 -5.780 57 3HZ LYS 8 HZ3 LYS 8 -3.010 -5.854 -4.574 58 H LEU 9 H LEU 9 0.295 0.547 -4.327 59 HA LEU 9 HA LEU 9 1.750 1.570 -6.646 60 1HB LEU 9 HB1 LEU 9 1.523 2.523 -4.222 61 2HB LEU 9 HB2 LEU 9 2.806 1.395 -3.810 62 HG LEU 9 HG LEU 9 2.918 3.554 -5.981 63 1HD1 LEU 9 HD11 LEU 9 2.805 4.450 -3.660 64 2HD1 LEU 9 HD12 LEU 9 4.213 3.461 -3.225 65 3HD1 LEU 9 HD13 LEU 9 4.371 4.763 -4.427 66 1HD2 LEU 9 HD21 LEU 9 5.046 1.664 -4.898 67 2HD2 LEU 9 HD22 LEU 9 4.476 1.803 -6.579 68 3HD2 LEU 9 HD23 LEU 9 5.400 3.122 -5.854 69 H THR 10 H THR 10 2.968 0.216 -7.866 70 HA THR 10 HA THR 10 4.141 -2.264 -6.670 71 HB THR 10 HB THR 10 3.369 -1.648 -9.545 72 HG1 THR 10 HG1 THR 10 2.182 -3.269 -7.548 73 1HG2 THR 10 HG21 THR 10 3.771 -4.075 -9.881 74 2HG2 THR 10 HG22 THR 10 5.262 -3.241 -9.416 75 3HG2 THR 10 HG23 THR 10 4.375 -4.209 -8.217 76 H CYS 11 H CYS 11 6.235 -1.920 -6.202 77 HA CYS 11 HA CYS 11 7.907 -0.149 -7.911 78 1HB CYS 11 HB1 CYS 11 8.231 -1.267 -5.122 79 2HB CYS 11 HB2 CYS 11 9.559 -0.521 -6.011 80 1HN NH2 12 HN1 NH2 12 10.202 -2.581 -9.021 81 2HN NH2 12 HN2 NH2 12 9.898 -0.874 -8.768 Start of MODEL 15 1 1H ACE 0 H01 ACE 0 11.397 0.418 -11.350 2 2H ACE 0 H02 ACE 0 11.136 2.118 -11.799 3 3H ACE 0 H03 ACE 0 11.779 1.707 -10.190 4 H CYS 1 H CYS 1 9.732 3.304 -9.963 5 HA CYS 1 HA CYS 1 7.617 1.586 -8.851 6 1HB CYS 1 HB1 CYS 1 8.145 4.560 -8.568 7 2HB CYS 1 HB2 CYS 1 6.880 3.647 -7.755 8 H THR 2 H THR 2 5.575 1.487 -9.437 9 HA THR 2 HA THR 2 4.495 3.231 -11.574 10 HB THR 2 HB THR 2 3.636 1.258 -12.754 11 HG1 THR 2 HG1 THR 2 5.054 -0.174 -10.763 12 1HG2 THR 2 HG21 THR 2 6.645 0.933 -12.376 13 2HG2 THR 2 HG22 THR 2 5.666 0.415 -13.757 14 3HG2 THR 2 HG23 THR 2 5.875 2.146 -13.426 15 H TRP 3 H TRP 3 2.139 3.009 -11.719 16 HA TRP 3 HA TRP 3 0.827 2.141 -9.171 17 1HB TRP 3 HB1 TRP 3 0.274 4.470 -11.032 18 2HB TRP 3 HB2 TRP 3 -0.933 3.822 -9.925 19 HD1 TRP 3 HD1 TRP 3 1.985 6.144 -9.976 20 HE1 TRP 3 HE1 TRP 3 2.336 7.153 -7.619 21 HE3 TRP 3 HE3 TRP 3 -1.073 3.047 -7.285 22 HZ2 TRP 3 HZ2 TRP 3 1.377 6.708 -4.963 23 HZ3 TRP 3 HZ3 TRP 3 -1.275 3.320 -4.834 24 HH2 TRP 3 HH2 TRP 3 -0.118 5.186 -3.675 25 H GLU 4 H GLU 4 -0.724 0.653 -9.378 26 HA GLU 4 HA GLU 4 -1.532 -0.326 -12.042 27 1HB GLU 4 HB1 GLU 4 -2.192 -1.267 -9.227 28 2HB GLU 4 HB2 GLU 4 -2.636 -2.102 -10.724 29 1HG GLU 4 HG1 GLU 4 -0.223 -2.331 -11.301 30 2HG GLU 4 HG2 GLU 4 0.207 -1.613 -9.740 31 HA PRO 5 HA PRO 5 -5.126 2.158 -12.141 32 1HB PRO 5 HB1 PRO 5 -7.058 0.567 -13.316 33 2HB PRO 5 HB2 PRO 5 -5.655 1.264 -14.174 34 1HG PRO 5 HG1 PRO 5 -5.883 -1.507 -12.972 35 2HG PRO 5 HG2 PRO 5 -5.347 -1.070 -14.623 36 1HD PRO 5 HD1 PRO 5 -3.542 -1.551 -12.697 37 2HD PRO 5 HD2 PRO 5 -3.292 -0.161 -13.789 38 H ASP 6 H ASP 6 -5.552 -0.991 -10.525 39 HA ASP 6 HA ASP 6 -8.000 -0.382 -9.182 40 1HB ASP 6 HB1 ASP 6 -7.441 -2.262 -7.753 41 2HB ASP 6 HB2 ASP 6 -7.130 -2.660 -9.446 42 H GLY 7 H GLY 7 -4.757 0.808 -8.687 43 1HA GLY 7 HA1 GLY 7 -4.244 2.619 -7.305 44 2HA GLY 7 HA2 GLY 7 -5.600 2.249 -6.233 45 H LYS 8 H LYS 8 -2.688 0.589 -7.527 46 HA LYS 8 HA LYS 8 -1.773 -0.065 -4.775 47 1HB LYS 8 HB1 LYS 8 -2.820 -2.088 -5.420 48 2HB LYS 8 HB2 LYS 8 -2.240 -1.968 -7.080 49 1HG LYS 8 HG1 LYS 8 -1.060 -3.711 -5.902 50 2HG LYS 8 HG2 LYS 8 0.058 -2.437 -6.381 51 1HD LYS 8 HD1 LYS 8 0.000 -1.536 -4.041 52 2HD LYS 8 HD2 LYS 8 -1.126 -2.832 -3.590 53 1HE LYS 8 HE1 LYS 8 0.578 -4.523 -4.161 54 2HE LYS 8 HE2 LYS 8 1.681 -3.253 -4.725 55 1HZ LYS 8 HZ1 LYS 8 0.696 -3.553 -1.981 56 2HZ LYS 8 HZ2 LYS 8 2.200 -3.959 -2.523 57 3HZ LYS 8 HZ3 LYS 8 1.725 -2.381 -2.517 58 H LEU 9 H LEU 9 0.190 0.755 -4.543 59 HA LEU 9 HA LEU 9 1.791 1.639 -6.800 60 1HB LEU 9 HB1 LEU 9 1.480 2.694 -4.431 61 2HB LEU 9 HB2 LEU 9 2.702 1.551 -3.906 62 HG LEU 9 HG LEU 9 2.987 3.623 -6.143 63 1HD1 LEU 9 HD11 LEU 9 2.836 4.585 -3.854 64 2HD1 LEU 9 HD12 LEU 9 4.185 3.550 -3.343 65 3HD1 LEU 9 HD13 LEU 9 4.440 4.811 -4.572 66 1HD2 LEU 9 HD21 LEU 9 4.999 1.667 -4.953 67 2HD2 LEU 9 HD22 LEU 9 4.490 1.800 -6.655 68 3HD2 LEU 9 HD23 LEU 9 5.448 3.087 -5.921 69 H THR 10 H THR 10 2.887 0.113 -7.939 70 HA THR 10 HA THR 10 4.121 -2.231 -6.537 71 HB THR 10 HB THR 10 3.231 -1.884 -9.426 72 HG1 THR 10 HG1 THR 10 1.740 -3.494 -8.757 73 1HG2 THR 10 HG21 THR 10 3.763 -4.308 -9.605 74 2HG2 THR 10 HG22 THR 10 5.220 -3.355 -9.283 75 3HG2 THR 10 HG23 THR 10 4.454 -4.277 -7.969 76 H CYS 11 H CYS 11 6.268 -1.952 -6.235 77 HA CYS 11 HA CYS 11 7.861 -0.598 -8.323 78 1HB CYS 11 HB1 CYS 11 7.165 1.063 -6.569 79 2HB CYS 11 HB2 CYS 11 8.047 0.120 -5.366 80 1HN NH2 12 HN1 NH2 12 9.951 -1.304 -8.539 81 2HN NH2 12 HN2 NH2 12 10.587 -2.674 -7.655 Start of MODEL 16 1 1H ACE 0 H01 ACE 0 10.866 1.056 -10.861 2 2H ACE 0 H02 ACE 0 10.045 0.042 -12.067 3 3H ACE 0 H03 ACE 0 9.951 1.812 -12.188 4 H CYS 1 H CYS 1 9.200 2.804 -9.935 5 HA CYS 1 HA CYS 1 7.101 1.276 -8.528 6 1HB CYS 1 HB1 CYS 1 8.301 4.004 -8.120 7 2HB CYS 1 HB2 CYS 1 7.049 3.284 -7.106 8 H THR 2 H THR 2 5.703 0.968 -10.249 9 HA THR 2 HA THR 2 4.375 3.320 -11.468 10 HB THR 2 HB THR 2 3.405 1.533 -12.946 11 HG1 THR 2 HG1 THR 2 3.771 -0.142 -11.310 12 1HG2 THR 2 HG21 THR 2 6.456 1.536 -12.791 13 2HG2 THR 2 HG22 THR 2 5.469 1.086 -14.194 14 3HG2 THR 2 HG23 THR 2 5.460 2.761 -13.609 15 H TRP 3 H TRP 3 2.296 3.849 -10.997 16 HA TRP 3 HA TRP 3 0.791 2.427 -8.939 17 1HB TRP 3 HB1 TRP 3 0.206 4.804 -10.726 18 2HB TRP 3 HB2 TRP 3 -0.998 4.078 -9.663 19 HD1 TRP 3 HD1 TRP 3 1.958 6.394 -9.568 20 HE1 TRP 3 HE1 TRP 3 2.290 7.298 -7.167 21 HE3 TRP 3 HE3 TRP 3 -1.321 3.357 -7.076 22 HZ2 TRP 3 HZ2 TRP 3 1.308 6.740 -4.541 23 HZ3 TRP 3 HZ3 TRP 3 -1.586 3.554 -4.621 24 HH2 TRP 3 HH2 TRP 3 -0.264 5.221 -3.345 25 H GLU 4 H GLU 4 -0.598 0.824 -9.266 26 HA GLU 4 HA GLU 4 -1.224 -0.112 -11.986 27 1HB GLU 4 HB1 GLU 4 -1.800 -1.247 -9.217 28 2HB GLU 4 HB2 GLU 4 -2.171 -2.057 -10.747 29 1HG GLU 4 HG1 GLU 4 0.281 -1.911 -11.344 30 2HG GLU 4 HG2 GLU 4 0.595 -1.332 -9.699 31 HA PRO 5 HA PRO 5 -5.019 1.970 -12.184 32 1HB PRO 5 HB1 PRO 5 -6.734 0.239 -13.491 33 2HB PRO 5 HB2 PRO 5 -5.363 1.087 -14.259 34 1HG PRO 5 HG1 PRO 5 -5.386 -1.724 -13.131 35 2HG PRO 5 HG2 PRO 5 -4.812 -1.195 -14.743 36 1HD PRO 5 HD1 PRO 5 -3.065 -1.553 -12.740 37 2HD PRO 5 HD2 PRO 5 -2.901 -0.112 -13.783 38 H ASP 6 H ASP 6 -5.217 -1.222 -10.611 39 HA ASP 6 HA ASP 6 -7.798 -0.854 -9.435 40 1HB ASP 6 HB1 ASP 6 -7.241 -2.705 -8.034 41 2HB ASP 6 HB2 ASP 6 -6.658 -3.042 -9.667 42 H GLY 7 H GLY 7 -4.682 0.562 -8.706 43 1HA GLY 7 HA1 GLY 7 -4.585 2.562 -7.504 44 2HA GLY 7 HA2 GLY 7 -5.932 2.074 -6.476 45 H LYS 8 H LYS 8 -2.659 0.818 -7.378 46 HA LYS 8 HA LYS 8 -1.766 1.063 -4.619 47 1HB LYS 8 HB1 LYS 8 -1.049 -1.241 -4.360 48 2HB LYS 8 HB2 LYS 8 -2.810 -1.141 -4.509 49 1HG LYS 8 HG1 LYS 8 -2.596 -1.754 -6.932 50 2HG LYS 8 HG2 LYS 8 -0.865 -1.994 -6.711 51 1HD LYS 8 HD1 LYS 8 -3.055 -3.476 -5.181 52 2HD LYS 8 HD2 LYS 8 -2.251 -4.095 -6.625 53 1HE LYS 8 HE1 LYS 8 -0.883 -3.486 -3.963 54 2HE LYS 8 HE2 LYS 8 -1.309 -5.082 -4.592 55 1HZ LYS 8 HZ1 LYS 8 0.151 -4.687 -6.438 56 2HZ LYS 8 HZ2 LYS 8 0.585 -3.220 -5.828 57 3HZ LYS 8 HZ3 LYS 8 0.959 -4.597 -5.003 58 H LEU 9 H LEU 9 0.440 1.281 -4.471 59 HA LEU 9 HA LEU 9 1.865 1.801 -6.956 60 1HB LEU 9 HB1 LEU 9 2.024 3.263 -4.950 61 2HB LEU 9 HB2 LEU 9 2.757 1.931 -4.050 62 HG LEU 9 HG LEU 9 4.700 1.951 -5.615 63 1HD1 LEU 9 HD11 LEU 9 3.156 4.242 -6.903 64 2HD1 LEU 9 HD12 LEU 9 4.891 4.009 -7.131 65 3HD1 LEU 9 HD13 LEU 9 3.763 2.770 -7.688 66 1HD2 LEU 9 HD21 LEU 9 4.713 3.310 -3.547 67 2HD2 LEU 9 HD22 LEU 9 5.644 4.084 -4.841 68 3HD2 LEU 9 HD23 LEU 9 4.018 4.679 -4.441 69 H THR 10 H THR 10 3.441 0.470 -7.855 70 HA THR 10 HA THR 10 4.267 -1.991 -6.383 71 HB THR 10 HB THR 10 3.163 -1.875 -9.221 72 HG1 THR 10 HG1 THR 10 2.162 -2.819 -6.749 73 1HG2 THR 10 HG21 THR 10 3.317 -4.351 -9.080 74 2HG2 THR 10 HG22 THR 10 4.920 -3.605 -8.981 75 3HG2 THR 10 HG23 THR 10 4.132 -4.215 -7.508 76 H CYS 11 H CYS 11 6.380 -1.899 -6.229 77 HA CYS 11 HA CYS 11 8.081 -0.533 -8.253 78 1HB CYS 11 HB1 CYS 11 8.600 -1.474 -5.438 79 2HB CYS 11 HB2 CYS 11 9.782 -0.684 -6.482 80 1HN NH2 12 HN1 NH2 12 8.121 -2.040 -9.909 81 2HN NH2 12 HN2 NH2 12 8.885 -3.609 -9.720 Start of MODEL 17 1 1H ACE 0 H01 ACE 0 9.847 1.361 -12.217 2 2H ACE 0 H02 ACE 0 10.742 0.619 -10.869 3 3H ACE 0 H03 ACE 0 9.823 -0.402 -11.996 4 H CYS 1 H CYS 1 9.230 2.524 -10.010 5 HA CYS 1 HA CYS 1 7.037 1.259 -8.485 6 1HB CYS 1 HB1 CYS 1 8.522 3.867 -8.262 7 2HB CYS 1 HB2 CYS 1 7.189 3.393 -7.215 8 H THR 2 H THR 2 5.522 0.991 -10.105 9 HA THR 2 HA THR 2 4.387 3.432 -11.381 10 HB THR 2 HB THR 2 3.441 1.768 -12.987 11 HG1 THR 2 HG1 THR 2 3.500 -0.061 -11.652 12 1HG2 THR 2 HG21 THR 2 6.476 1.611 -12.681 13 2HG2 THR 2 HG22 THR 2 5.540 1.296 -14.153 14 3HG2 THR 2 HG23 THR 2 5.585 2.932 -13.468 15 H TRP 3 H TRP 3 2.292 3.976 -11.064 16 HA TRP 3 HA TRP 3 0.675 2.656 -9.040 17 1HB TRP 3 HB1 TRP 3 0.202 4.925 -11.000 18 2HB TRP 3 HB2 TRP 3 -1.080 4.256 -9.993 19 HD1 TRP 3 HD1 TRP 3 1.523 6.845 -9.872 20 HE1 TRP 3 HE1 TRP 3 1.736 7.814 -7.482 21 HE3 TRP 3 HE3 TRP 3 -1.146 3.312 -7.303 22 HZ2 TRP 3 HZ2 TRP 3 0.877 7.138 -4.841 23 HZ3 TRP 3 HZ3 TRP 3 -1.364 3.461 -4.844 24 HH2 TRP 3 HH2 TRP 3 -0.350 5.360 -3.604 25 H GLU 4 H GLU 4 -0.541 0.925 -9.358 26 HA GLU 4 HA GLU 4 -1.235 0.002 -12.071 27 1HB GLU 4 HB1 GLU 4 -1.752 -1.233 -9.331 28 2HB GLU 4 HB2 GLU 4 -1.960 -2.034 -10.893 29 1HG GLU 4 HG1 GLU 4 0.645 -1.115 -9.628 30 2HG GLU 4 HG2 GLU 4 0.115 -2.775 -9.924 31 HA PRO 5 HA PRO 5 -5.076 1.971 -12.110 32 1HB PRO 5 HB1 PRO 5 -6.798 0.212 -13.371 33 2HB PRO 5 HB2 PRO 5 -5.473 1.097 -14.179 34 1HG PRO 5 HG1 PRO 5 -5.396 -1.724 -13.076 35 2HG PRO 5 HG2 PRO 5 -4.890 -1.169 -14.701 36 1HD PRO 5 HD1 PRO 5 -3.069 -1.507 -12.762 37 2HD PRO 5 HD2 PRO 5 -2.969 -0.055 -13.799 38 H ASP 6 H ASP 6 -5.148 -1.237 -10.578 39 HA ASP 6 HA ASP 6 -7.662 -0.998 -9.255 40 1HB ASP 6 HB1 ASP 6 -6.815 -2.760 -7.800 41 2HB ASP 6 HB2 ASP 6 -6.462 -3.116 -9.494 42 H GLY 7 H GLY 7 -4.584 0.582 -8.682 43 1HA GLY 7 HA1 GLY 7 -4.400 2.515 -7.368 44 2HA GLY 7 HA2 GLY 7 -5.697 1.970 -6.300 45 H LYS 8 H LYS 8 -2.524 0.747 -7.503 46 HA LYS 8 HA LYS 8 -1.560 0.408 -4.732 47 1HB LYS 8 HB1 LYS 8 -2.546 -1.754 -5.221 48 2HB LYS 8 HB2 LYS 8 -1.759 -1.809 -6.805 49 1HG LYS 8 HG1 LYS 8 -0.642 -3.276 -5.227 50 2HG LYS 8 HG2 LYS 8 0.443 -1.992 -5.762 51 1HD LYS 8 HD1 LYS 8 0.108 -0.785 -3.624 52 2HD LYS 8 HD2 LYS 8 -1.097 -1.985 -3.127 53 1HE LYS 8 HE1 LYS 8 1.074 -2.397 -2.055 54 2HE LYS 8 HE2 LYS 8 0.638 -3.743 -3.123 55 1HZ LYS 8 HZ1 LYS 8 2.476 -1.555 -3.823 56 2HZ LYS 8 HZ2 LYS 8 2.926 -3.068 -3.342 57 3HZ LYS 8 HZ3 LYS 8 2.112 -2.861 -4.758 58 H LEU 9 H LEU 9 0.404 1.297 -4.623 59 HA LEU 9 HA LEU 9 1.879 1.995 -7.027 60 1HB LEU 9 HB1 LEU 9 1.609 3.210 -4.640 61 2HB LEU 9 HB2 LEU 9 3.076 2.318 -4.281 62 HG LEU 9 HG LEU 9 2.597 4.262 -6.584 63 1HD1 LEU 9 HD11 LEU 9 2.889 5.278 -4.323 64 2HD1 LEU 9 HD12 LEU 9 4.441 4.434 -4.161 65 3HD1 LEU 9 HD13 LEU 9 4.227 5.672 -5.418 66 1HD2 LEU 9 HD21 LEU 9 5.111 2.692 -5.904 67 2HD2 LEU 9 HD22 LEU 9 4.129 2.528 -7.381 68 3HD2 LEU 9 HD23 LEU 9 4.995 4.035 -7.072 69 H THR 10 H THR 10 2.705 0.180 -8.029 70 HA THR 10 HA THR 10 3.919 -1.993 -6.405 71 HB THR 10 HB THR 10 3.052 -1.869 -9.315 72 HG1 THR 10 HG1 THR 10 1.369 -1.832 -7.771 73 1HG2 THR 10 HG21 THR 10 3.304 -4.340 -9.214 74 2HG2 THR 10 HG22 THR 10 4.863 -3.526 -9.008 75 3HG2 THR 10 HG23 THR 10 4.020 -4.201 -7.595 76 H CYS 11 H CYS 11 6.046 -1.877 -6.103 77 HA CYS 11 HA CYS 11 7.880 -0.598 -8.081 78 1HB CYS 11 HB1 CYS 11 8.206 -1.417 -5.199 79 2HB CYS 11 HB2 CYS 11 9.505 -0.798 -6.217 80 1HN NH2 12 HN1 NH2 12 7.900 -2.177 -9.676 81 2HN NH2 12 HN2 NH2 12 8.607 -3.759 -9.400 Start of MODEL 18 1 1H ACE 0 H01 ACE 0 11.792 1.641 -10.281 2 2H ACE 0 H02 ACE 0 11.368 0.387 -11.465 3 3H ACE 0 H03 ACE 0 11.127 2.102 -11.869 4 H CYS 1 H CYS 1 9.775 3.264 -9.979 5 HA CYS 1 HA CYS 1 7.646 1.553 -8.884 6 1HB CYS 1 HB1 CYS 1 8.229 4.507 -8.516 7 2HB CYS 1 HB2 CYS 1 6.961 3.586 -7.713 8 H THR 2 H THR 2 5.599 1.506 -9.440 9 HA THR 2 HA THR 2 4.508 3.322 -11.509 10 HB THR 2 HB THR 2 3.611 1.401 -12.737 11 HG1 THR 2 HG1 THR 2 5.020 -0.117 -10.804 12 1HG2 THR 2 HG21 THR 2 6.615 1.004 -12.399 13 2HG2 THR 2 HG22 THR 2 5.612 0.547 -13.784 14 3HG2 THR 2 HG23 THR 2 5.860 2.263 -13.405 15 H TRP 3 H TRP 3 2.118 3.000 -11.667 16 HA TRP 3 HA TRP 3 0.863 2.108 -9.098 17 1HB TRP 3 HB1 TRP 3 0.209 4.442 -10.926 18 2HB TRP 3 HB2 TRP 3 -0.929 3.771 -9.759 19 HD1 TRP 3 HD1 TRP 3 2.034 6.068 -9.959 20 HE1 TRP 3 HE1 TRP 3 2.465 7.124 -7.637 21 HE3 TRP 3 HE3 TRP 3 -1.044 3.122 -7.123 22 HZ2 TRP 3 HZ2 TRP 3 1.558 6.769 -4.949 23 HZ3 TRP 3 HZ3 TRP 3 -1.179 3.459 -4.676 24 HH2 TRP 3 HH2 TRP 3 0.055 5.320 -3.589 25 H GLU 4 H GLU 4 -0.707 0.616 -9.318 26 HA GLU 4 HA GLU 4 -1.478 -0.338 -12.003 27 1HB GLU 4 HB1 GLU 4 -2.113 -1.330 -9.196 28 2HB GLU 4 HB2 GLU 4 -2.610 -2.128 -10.695 29 1HG GLU 4 HG1 GLU 4 -0.215 -2.350 -11.359 30 2HG GLU 4 HG2 GLU 4 0.260 -1.683 -9.790 31 HA PRO 5 HA PRO 5 -5.091 2.097 -12.149 32 1HB PRO 5 HB1 PRO 5 -6.987 0.490 -13.358 33 2HB PRO 5 HB2 PRO 5 -5.578 1.202 -14.192 34 1HG PRO 5 HG1 PRO 5 -5.798 -1.573 -12.998 35 2HG PRO 5 HG2 PRO 5 -5.239 -1.128 -14.639 36 1HD PRO 5 HD1 PRO 5 -3.460 -1.594 -12.688 37 2HD PRO 5 HD2 PRO 5 -3.210 -0.196 -13.771 38 H ASP 6 H ASP 6 -5.499 -1.048 -10.524 39 HA ASP 6 HA ASP 6 -7.975 -0.467 -9.221 40 1HB ASP 6 HB1 ASP 6 -7.411 -2.311 -7.760 41 2HB ASP 6 HB2 ASP 6 -7.042 -2.732 -9.436 42 H GLY 7 H GLY 7 -4.751 0.768 -8.700 43 1HA GLY 7 HA1 GLY 7 -4.294 2.636 -7.373 44 2HA GLY 7 HA2 GLY 7 -5.656 2.273 -6.307 45 H LYS 8 H LYS 8 -2.687 0.627 -7.509 46 HA LYS 8 HA LYS 8 -1.811 0.103 -4.725 47 1HB LYS 8 HB1 LYS 8 -2.928 -1.930 -5.307 48 2HB LYS 8 HB2 LYS 8 -2.207 -1.952 -6.918 49 1HG LYS 8 HG1 LYS 8 -1.174 -3.611 -5.483 50 2HG LYS 8 HG2 LYS 8 0.016 -2.405 -5.968 51 1HD LYS 8 HD1 LYS 8 -0.196 -1.299 -3.746 52 2HD LYS 8 HD2 LYS 8 -1.442 -2.478 -3.282 53 1HE LYS 8 HE1 LYS 8 0.205 -4.310 -3.518 54 2HE LYS 8 HE2 LYS 8 1.438 -3.149 -4.051 55 1HZ LYS 8 HZ1 LYS 8 0.123 -3.158 -1.430 56 2HZ LYS 8 HZ2 LYS 8 1.655 -3.678 -1.750 57 3HZ LYS 8 HZ3 LYS 8 1.271 -2.085 -1.930 58 H LEU 9 H LEU 9 0.141 0.937 -4.530 59 HA LEU 9 HA LEU 9 1.786 1.699 -6.765 60 1HB LEU 9 HB1 LEU 9 1.539 2.713 -4.362 61 2HB LEU 9 HB2 LEU 9 2.733 1.519 -3.886 62 HG LEU 9 HG LEU 9 3.060 3.618 -6.092 63 1HD1 LEU 9 HD11 LEU 9 2.921 4.571 -3.800 64 2HD1 LEU 9 HD12 LEU 9 4.244 3.503 -3.289 65 3HD1 LEU 9 HD13 LEU 9 4.533 4.764 -4.510 66 1HD2 LEU 9 HD21 LEU 9 5.024 1.611 -4.905 67 2HD2 LEU 9 HD22 LEU 9 4.531 1.770 -6.609 68 3HD2 LEU 9 HD23 LEU 9 5.510 3.029 -5.858 69 H THR 10 H THR 10 2.974 0.255 -7.898 70 HA THR 10 HA THR 10 4.068 -2.201 -6.573 71 HB THR 10 HB THR 10 3.129 -1.782 -9.440 72 HG1 THR 10 HG1 THR 10 1.469 -2.018 -7.892 73 1HG2 THR 10 HG21 THR 10 3.521 -4.226 -9.645 74 2HG2 THR 10 HG22 THR 10 5.036 -3.359 -9.340 75 3HG2 THR 10 HG23 THR 10 4.240 -4.249 -8.021 76 H CYS 11 H CYS 11 6.234 -2.012 -6.328 77 HA CYS 11 HA CYS 11 7.816 -0.645 -8.420 78 1HB CYS 11 HB1 CYS 11 7.200 0.980 -6.606 79 2HB CYS 11 HB2 CYS 11 8.075 -0.022 -5.446 80 1HN NH2 12 HN1 NH2 12 9.880 -1.395 -8.708 81 2HN NH2 12 HN2 NH2 12 10.505 -2.803 -7.877 Start of MODEL 19 1 1H ACE 0 H01 ACE 0 10.875 1.137 -10.435 2 2H ACE 0 H02 ACE 0 10.204 0.013 -11.637 3 3H ACE 0 H03 ACE 0 10.017 1.766 -11.862 4 H CYS 1 H CYS 1 9.053 2.822 -9.724 5 HA CYS 1 HA CYS 1 6.917 1.261 -8.410 6 1HB CYS 1 HB1 CYS 1 7.958 4.063 -8.053 7 2HB CYS 1 HB2 CYS 1 6.654 3.337 -7.113 8 H THR 2 H THR 2 5.507 0.818 -10.056 9 HA THR 2 HA THR 2 4.338 3.039 -11.631 10 HB THR 2 HB THR 2 3.373 1.141 -12.935 11 HG1 THR 2 HG1 THR 2 3.370 -0.422 -11.303 12 1HG2 THR 2 HG21 THR 2 6.400 0.975 -12.560 13 2HG2 THR 2 HG22 THR 2 5.473 0.424 -13.968 14 3HG2 THR 2 HG23 THR 2 5.548 2.154 -13.582 15 H TRP 3 H TRP 3 2.366 3.848 -11.138 16 HA TRP 3 HA TRP 3 0.666 2.655 -9.089 17 1HB TRP 3 HB1 TRP 3 0.463 5.052 -10.916 18 2HB TRP 3 HB2 TRP 3 -0.960 4.426 -10.087 19 HD1 TRP 3 HD1 TRP 3 1.771 6.788 -9.505 20 HE1 TRP 3 HE1 TRP 3 1.852 7.509 -7.022 21 HE3 TRP 3 HE3 TRP 3 -1.326 3.235 -7.505 22 HZ2 TRP 3 HZ2 TRP 3 0.751 6.644 -4.529 23 HZ3 TRP 3 HZ3 TRP 3 -1.775 3.200 -5.069 24 HH2 TRP 3 HH2 TRP 3 -0.725 4.877 -3.574 25 H GLU 4 H GLU 4 -0.595 0.982 -9.429 26 HA GLU 4 HA GLU 4 -1.356 0.128 -12.137 27 1HB GLU 4 HB1 GLU 4 -1.883 -1.118 -9.399 28 2HB GLU 4 HB2 GLU 4 -2.112 -1.904 -10.967 29 1HG GLU 4 HG1 GLU 4 0.528 -1.059 -9.715 30 2HG GLU 4 HG2 GLU 4 -0.064 -2.698 -9.994 31 HA PRO 5 HA PRO 5 -5.245 2.077 -12.076 32 1HB PRO 5 HB1 PRO 5 -6.962 0.301 -13.316 33 2HB PRO 5 HB2 PRO 5 -5.678 1.221 -14.149 34 1HG PRO 5 HG1 PRO 5 -5.515 -1.611 -13.087 35 2HG PRO 5 HG2 PRO 5 -5.066 -1.025 -14.717 36 1HD PRO 5 HD1 PRO 5 -3.186 -1.353 -12.833 37 2HD PRO 5 HD2 PRO 5 -3.141 0.110 -13.855 38 H ASP 6 H ASP 6 -5.209 -1.172 -10.620 39 HA ASP 6 HA ASP 6 -7.669 -0.993 -9.189 40 1HB ASP 6 HB1 ASP 6 -6.729 -2.775 -7.798 41 2HB ASP 6 HB2 ASP 6 -6.496 -3.097 -9.519 42 H GLY 7 H GLY 7 -4.603 0.633 -8.711 43 1HA GLY 7 HA1 GLY 7 -4.377 2.523 -7.363 44 2HA GLY 7 HA2 GLY 7 -5.662 1.970 -6.285 45 H LYS 8 H LYS 8 -2.500 0.751 -7.530 46 HA LYS 8 HA LYS 8 -1.484 0.467 -4.773 47 1HB LYS 8 HB1 LYS 8 -2.532 -1.713 -5.330 48 2HB LYS 8 HB2 LYS 8 -1.518 -1.826 -6.782 49 1HG LYS 8 HG1 LYS 8 0.519 -1.805 -5.326 50 2HG LYS 8 HG2 LYS 8 -0.527 -1.683 -3.896 51 1HD LYS 8 HD1 LYS 8 -1.580 -3.856 -4.498 52 2HD LYS 8 HD2 LYS 8 -0.523 -3.966 -5.922 53 1HE LYS 8 HE1 LYS 8 1.473 -3.941 -4.426 54 2HE LYS 8 HE2 LYS 8 0.401 -3.864 -3.013 55 1HZ LYS 8 HZ1 LYS 8 0.484 -6.035 -4.986 56 2HZ LYS 8 HZ2 LYS 8 1.120 -6.081 -3.465 57 3HZ LYS 8 HZ3 LYS 8 -0.512 -5.965 -3.673 58 H LEU 9 H LEU 9 0.577 1.166 -4.691 59 HA LEU 9 HA LEU 9 1.976 1.863 -7.172 60 1HB LEU 9 HB1 LEU 9 1.832 3.442 -5.286 61 2HB LEU 9 HB2 LEU 9 2.686 2.302 -4.247 62 HG LEU 9 HG LEU 9 4.693 2.480 -5.715 63 1HD1 LEU 9 HD11 LEU 9 2.909 4.391 -7.277 64 2HD1 LEU 9 HD12 LEU 9 4.670 4.432 -7.397 65 3HD1 LEU 9 HD13 LEU 9 3.792 2.978 -7.889 66 1HD2 LEU 9 HD21 LEU 9 4.399 3.993 -3.777 67 2HD2 LEU 9 HD22 LEU 9 5.287 4.783 -5.091 68 3HD2 LEU 9 HD23 LEU 9 3.574 5.172 -4.821 69 H THR 10 H THR 10 2.828 0.009 -8.116 70 HA THR 10 HA THR 10 4.052 -2.087 -6.405 71 HB THR 10 HB THR 10 4.011 -3.383 -8.533 72 HG1 THR 10 HG1 THR 10 3.959 -1.491 -9.897 73 1HG2 THR 10 HG21 THR 10 1.318 -2.231 -7.678 74 2HG2 THR 10 HG22 THR 10 1.593 -3.765 -8.531 75 3HG2 THR 10 HG23 THR 10 2.181 -3.559 -6.872 76 H CYS 11 H CYS 11 6.143 -1.801 -5.988 77 HA CYS 11 HA CYS 11 7.986 -0.462 -7.904 78 1HB CYS 11 HB1 CYS 11 8.224 -1.215 -4.994 79 2HB CYS 11 HB2 CYS 11 9.487 -0.434 -5.945 80 1HN NH2 12 HN1 NH2 12 8.287 -2.062 -9.449 81 2HN NH2 12 HN2 NH2 12 9.117 -3.564 -9.081 Start of MODEL 20 1 1H ACE 0 H01 ACE 0 10.138 0.158 -11.739 2 2H ACE 0 H02 ACE 0 9.924 1.914 -11.900 3 3H ACE 0 H03 ACE 0 10.827 1.250 -10.518 4 H CYS 1 H CYS 1 9.005 2.886 -9.701 5 HA CYS 1 HA CYS 1 6.918 1.254 -8.396 6 1HB CYS 1 HB1 CYS 1 7.947 4.047 -7.955 7 2HB CYS 1 HB2 CYS 1 6.661 3.282 -7.020 8 H THR 2 H THR 2 5.478 0.859 -10.039 9 HA THR 2 HA THR 2 4.245 3.138 -11.479 10 HB THR 2 HB THR 2 3.298 1.264 -12.863 11 HG1 THR 2 HG1 THR 2 3.561 -0.371 -11.233 12 1HG2 THR 2 HG21 THR 2 5.406 0.766 -14.021 13 2HG2 THR 2 HG22 THR 2 5.357 2.473 -13.541 14 3HG2 THR 2 HG23 THR 2 6.342 1.316 -12.618 15 H TRP 3 H TRP 3 2.291 3.873 -10.914 16 HA TRP 3 HA TRP 3 0.584 2.561 -8.958 17 1HB TRP 3 HB1 TRP 3 0.311 4.990 -10.748 18 2HB TRP 3 HB2 TRP 3 -1.058 4.334 -9.855 19 HD1 TRP 3 HD1 TRP 3 1.688 6.723 -9.401 20 HE1 TRP 3 HE1 TRP 3 1.852 7.468 -6.929 21 HE3 TRP 3 HE3 TRP 3 -1.333 3.189 -7.267 22 HZ2 TRP 3 HZ2 TRP 3 0.843 6.620 -4.391 23 HZ3 TRP 3 HZ3 TRP 3 -1.693 3.168 -4.814 24 HH2 TRP 3 HH2 TRP 3 -0.588 4.853 -3.370 25 H GLU 4 H GLU 4 -0.716 0.899 -9.390 26 HA GLU 4 HA GLU 4 -1.307 0.143 -12.159 27 1HB GLU 4 HB1 GLU 4 -2.011 -1.193 -9.512 28 2HB GLU 4 HB2 GLU 4 -2.182 -1.918 -11.118 29 1HG GLU 4 HG1 GLU 4 0.410 -1.144 -9.727 30 2HG GLU 4 HG2 GLU 4 -0.184 -2.770 -10.068 31 HA PRO 5 HA PRO 5 -5.387 1.773 -12.486 32 1HB PRO 5 HB1 PRO 5 -6.341 -1.067 -12.942 33 2HB PRO 5 HB2 PRO 5 -6.789 0.416 -13.835 34 1HG PRO 5 HG1 PRO 5 -4.926 -1.241 -14.872 35 2HG PRO 5 HG2 PRO 5 -4.608 0.521 -14.851 36 1HD PRO 5 HD1 PRO 5 -3.588 -1.581 -12.931 37 2HD PRO 5 HD2 PRO 5 -2.710 -0.245 -13.734 38 H ASP 6 H ASP 6 -5.288 -1.257 -10.573 39 HA ASP 6 HA ASP 6 -7.667 -0.848 -9.077 40 1HB ASP 6 HB1 ASP 6 -6.764 -2.599 -7.613 41 2HB ASP 6 HB2 ASP 6 -6.615 -3.023 -9.322 42 H GLY 7 H GLY 7 -4.560 0.713 -8.798 43 1HA GLY 7 HA1 GLY 7 -4.156 2.602 -7.519 44 2HA GLY 7 HA2 GLY 7 -5.485 2.205 -6.424 45 H LYS 8 H LYS 8 -2.424 0.686 -7.573 46 HA LYS 8 HA LYS 8 -1.460 0.451 -4.780 47 1HB LYS 8 HB1 LYS 8 -2.519 -1.709 -5.350 48 2HB LYS 8 HB2 LYS 8 -1.495 -1.836 -6.794 49 1HG LYS 8 HG1 LYS 8 0.530 -1.847 -5.317 50 2HG LYS 8 HG2 LYS 8 -0.530 -1.718 -3.898 51 1HD LYS 8 HD1 LYS 8 -1.605 -3.873 -4.520 52 2HD LYS 8 HD2 LYS 8 -0.543 -3.989 -5.939 53 1HE LYS 8 HE1 LYS 8 1.446 -4.007 -4.436 54 2HE LYS 8 HE2 LYS 8 0.371 -3.917 -3.026 55 1HZ LYS 8 HZ1 LYS 8 0.422 -6.081 -5.007 56 2HZ LYS 8 HZ2 LYS 8 1.053 -6.145 -3.485 57 3HZ LYS 8 HZ3 LYS 8 -0.576 -5.999 -3.697 58 H LEU 9 H LEU 9 0.579 1.183 -4.660 59 HA LEU 9 HA LEU 9 2.028 1.901 -7.087 60 1HB LEU 9 HB1 LEU 9 1.884 3.406 -5.136 61 2HB LEU 9 HB2 LEU 9 2.733 2.220 -4.146 62 HG LEU 9 HG LEU 9 4.736 2.443 -5.623 63 1HD1 LEU 9 HD11 LEU 9 2.964 4.457 -7.067 64 2HD1 LEU 9 HD12 LEU 9 4.723 4.472 -7.207 65 3HD1 LEU 9 HD13 LEU 9 3.811 3.063 -7.765 66 1HD2 LEU 9 HD21 LEU 9 4.474 3.857 -3.609 67 2HD2 LEU 9 HD22 LEU 9 5.357 4.707 -4.889 68 3HD2 LEU 9 HD23 LEU 9 3.650 5.095 -4.583 69 H THR 10 H THR 10 2.848 0.083 -8.084 70 HA THR 10 HA THR 10 4.048 -2.097 -6.463 71 HB THR 10 HB THR 10 3.933 -3.351 -8.598 72 HG1 THR 10 HG1 THR 10 2.592 -1.016 -9.503 73 1HG2 THR 10 HG21 THR 10 1.514 -3.680 -8.557 74 2HG2 THR 10 HG22 THR 10 2.135 -3.500 -6.908 75 3HG2 THR 10 HG23 THR 10 1.284 -2.149 -7.686 76 H CYS 11 H CYS 11 6.143 -1.863 -6.058 77 HA CYS 11 HA CYS 11 7.986 -0.493 -7.956 78 1HB CYS 11 HB1 CYS 11 8.247 -1.329 -5.070 79 2HB CYS 11 HB2 CYS 11 9.504 -0.528 -6.013 80 1HN NH2 12 HN1 NH2 12 8.184 -2.087 -9.544 81 2HN NH2 12 HN2 NH2 12 9.025 -3.595 -9.228 Start of MODEL 21 1 1H ACE 0 1H0 ACE 0 11.562 0.879 -11.369 2 2H ACE 0 2H0 ACE 0 10.879 2.334 -12.127 3 3H ACE 0 3H0 ACE 0 11.711 2.451 -10.556 4 H CYS 1 H CYS 1 9.382 3.581 -10.433 5 HA CYS 1 HA CYS 1 7.580 1.696 -8.991 6 1HB CYS 1 1HB CYS 1 7.944 4.705 -8.840 7 2HB CYS 1 2HB CYS 1 6.675 3.806 -8.025 8 H THR 2 H THR 2 5.580 1.314 -9.621 9 HA THR 2 HA THR 2 4.298 2.975 -11.725 10 HB THR 2 HB THR 2 3.570 0.829 -12.796 11 HG1 THR 2 HG1 THR 2 4.267 -0.402 -10.838 12 1HG2 THR 2 1HG2 THR 2 6.598 1.211 -12.796 13 2HG2 THR 2 2HG2 THR 2 5.619 0.435 -14.052 14 3HG2 THR 2 3HG2 THR 2 5.444 2.174 -13.748 15 H TRP 3 H TRP 3 2.297 3.498 -11.100 16 HA TRP 3 HA TRP 3 0.912 2.037 -8.946 17 1HB TRP 3 1HB TRP 3 0.320 4.523 -10.567 18 2HB TRP 3 2HB TRP 3 -0.920 3.720 -9.610 19 HD1 TRP 3 HD1 TRP 3 2.120 5.921 -9.195 20 HE1 TRP 3 HE1 TRP 3 2.273 6.706 -6.733 21 HE3 TRP 3 HE3 TRP 3 -1.471 2.912 -7.139 22 HZ2 TRP 3 HZ2 TRP 3 1.007 6.111 -4.239 23 HZ3 TRP 3 HZ3 TRP 3 -1.965 3.033 -4.713 24 HH2 TRP 3 HH2 TRP 3 -0.740 4.628 -3.260 25 H GLU 4 H GLU 4 -0.645 0.577 -9.248 26 HA GLU 4 HA GLU 4 -1.379 -0.305 -11.958 27 1HB GLU 4 1HB GLU 4 -1.994 -1.374 -9.180 28 2HB GLU 4 2HB GLU 4 -2.470 -2.166 -10.685 29 1HG GLU 4 1HG GLU 4 -0.098 -2.375 -11.354 30 2HG GLU 4 2HG GLU 4 0.413 -1.600 -9.847 31 HA PRO 5 HA PRO 5 -4.881 2.195 -12.168 32 1HB PRO 5 1HB PRO 5 -6.820 0.673 -13.427 33 2HB PRO 5 2HB PRO 5 -5.356 1.323 -14.216 34 1HG PRO 5 1HG PRO 5 -5.733 -1.438 -13.027 35 2HG PRO 5 2HG PRO 5 -5.106 -1.022 -14.651 36 1HD PRO 5 1HD PRO 5 -3.408 -1.559 -12.647 37 2HD PRO 5 2HD PRO 5 -3.066 -0.171 -13.720 38 H ASP 6 H ASP 6 -5.527 -0.884 -10.499 39 HA ASP 6 HA ASP 6 -8.050 -0.174 -9.357 40 1HB ASP 6 1HB ASP 6 -7.619 -2.026 -7.847 41 2HB ASP 6 2HB ASP 6 -7.191 -2.482 -9.502 42 H GLY 7 H GLY 7 -4.736 0.732 -8.604 43 1HA GLY 7 1HA GLY 7 -4.265 2.664 -7.288 44 2HA GLY 7 2HA GLY 7 -5.631 2.306 -6.223 45 H LYS 8 H LYS 8 -2.754 0.598 -7.526 46 HA LYS 8 HA LYS 8 -1.876 -0.162 -4.786 47 1HB LYS 8 1HB LYS 8 -3.024 -2.097 -5.388 48 2HB LYS 8 2HB LYS 8 -2.601 -1.962 -7.090 49 1HG LYS 8 1HG LYS 8 -1.478 -3.839 -6.044 50 2HG LYS 8 2HG LYS 8 -0.335 -2.669 -6.695 51 1HD LYS 8 1HD LYS 8 0.028 -1.766 -4.393 52 2HD LYS 8 2HD LYS 8 -1.105 -2.965 -3.748 53 1HE LYS 8 1HE LYS 8 0.346 -4.779 -4.299 54 2HE LYS 8 2HE LYS 8 1.284 -3.801 -5.439 55 1HZ LYS 8 1HZ LYS 8 1.286 -3.394 -2.546 56 2HZ LYS 8 2HZ LYS 8 2.465 -4.144 -3.424 57 3HZ LYS 8 3HZ LYS 8 2.150 -2.545 -3.672 58 H LEU 9 H LEU 9 0.034 0.817 -4.598 59 HA LEU 9 HA LEU 9 1.747 1.432 -6.837 60 1HB LEU 9 1HB LEU 9 1.682 2.848 -4.870 61 2HB LEU 9 2HB LEU 9 2.173 1.507 -3.831 62 HG LEU 9 HG LEU 9 4.382 1.426 -4.922 63 1HD1 LEU 9 1HD1 LEU 9 3.334 3.742 -6.611 64 2HD1 LEU 9 2HD1 LEU 9 5.039 3.272 -6.479 65 3HD1 LEU 9 3HD1 LEU 9 3.880 2.159 -7.207 66 1HD2 LEU 9 1HD2 LEU 9 4.009 2.910 -2.981 67 2HD2 LEU 9 2HD2 LEU 9 5.228 3.573 -4.085 68 3HD2 LEU 9 3HD2 LEU 9 3.582 4.242 -4.078 69 H THR 10 H THR 10 3.074 0.029 -7.817 70 HA THR 10 HA THR 10 4.314 -2.229 -6.300 71 HB THR 10 HB THR 10 3.322 -2.166 -9.186 72 HG1 THR 10 HG1 THR 10 1.862 -3.670 -8.416 73 1HG2 THR 10 1HG2 THR 10 3.972 -4.565 -9.197 74 2HG2 THR 10 2HG2 THR 10 5.388 -3.521 -8.984 75 3HG2 THR 10 3HG2 THR 10 4.697 -4.379 -7.587 76 H CYS 11 H CYS 11 6.485 -1.863 -6.164 77 HA CYS 11 HA CYS 11 7.832 -0.407 -8.359 78 1HB CYS 11 1HB CYS 11 7.101 1.226 -6.612 79 2HB CYS 11 2HB CYS 11 8.065 0.353 -5.418 80 1HN NH2 12 1HN NH2 12 9.940 -0.921 -8.722 81 2HN NH2 12 2HN NH2 12 10.772 -2.202 -7.861
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