NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
11825 | 1s4j | 6106 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H GLU 1 1HT GLU 1 -7.848 1.257 5.376 2 2H GLU 1 2HT GLU 1 -6.405 2.005 4.906 3 3H GLU 1 3HT GLU 1 -6.362 0.622 5.878 4 HA GLU 1 HA GLU 1 -5.959 -0.419 3.949 5 1HB GLU 1 2HB GLU 1 -8.243 -1.069 4.803 6 2HB GLU 1 1HB GLU 1 -8.939 0.051 3.644 7 1HG GLU 1 2HG GLU 1 -7.989 -1.259 1.807 8 2HG GLU 1 1HG GLU 1 -7.290 -2.382 2.971 9 H GLU 2 H GLU 2 -5.157 -0.031 1.985 10 HA GLU 2 HA GLU 2 -6.235 2.200 0.396 11 1HB GLU 2 2HB GLU 2 -3.323 1.485 0.795 12 2HB GLU 2 1HB GLU 2 -3.911 2.688 -0.344 13 1HG GLU 2 2HG GLU 2 -4.834 3.988 1.515 14 2HG GLU 2 1HG GLU 2 -4.221 2.788 2.649 15 H SER 3 H SER 3 -3.787 -0.382 -0.037 16 HA SER 3 HA SER 3 -3.377 -1.890 -1.666 17 1HB SER 3 2HB SER 3 -5.311 -3.185 -2.527 18 2HB SER 3 1HB SER 3 -5.327 -2.986 -0.779 19 HG SER 3 HG SER 3 -6.852 -1.535 -2.678 20 H ASP 4 H ASP 4 -4.117 1.055 -2.467 21 HA ASP 4 HA ASP 4 -4.841 0.811 -5.243 22 1HB ASP 4 2HB ASP 4 -4.355 3.251 -5.347 23 2HB ASP 4 1HB ASP 4 -5.472 2.838 -4.055 24 H ASP 5 H ASP 5 -2.206 -0.008 -3.577 25 HA ASP 5 HA ASP 5 -0.378 0.338 -5.861 26 1HB ASP 5 2HB ASP 5 0.299 0.566 -2.914 27 2HB ASP 5 1HB ASP 5 1.485 0.564 -4.220 28 H ASP 6 H ASP 6 -0.353 -1.332 -2.717 29 HA ASP 6 HA ASP 6 -0.352 -3.936 -3.971 30 1HB ASP 6 2HB ASP 6 1.637 -4.677 -2.632 31 2HB ASP 6 1HB ASP 6 2.019 -3.515 -3.894 32 H MET 7 H MET 7 -0.073 -2.134 -0.976 33 HA MET 7 HA MET 7 -2.132 -3.814 0.278 34 1HB MET 7 2HB MET 7 0.456 -2.936 1.604 35 2HB MET 7 1HB MET 7 -0.885 -3.734 2.416 36 1HG MET 7 2HG MET 7 0.755 -4.930 0.190 37 2HG MET 7 1HG MET 7 0.968 -5.264 1.904 38 1HE MET 7 1HE MET 7 -1.891 -5.551 3.078 39 2HE MET 7 2HE MET 7 -0.691 -6.815 3.347 40 3HE MET 7 3HE MET 7 -2.308 -7.240 2.786 41 H GLY 8 H GLY 8 -2.280 -2.531 2.727 42 1HA GLY 8 2HA GLY 8 -3.648 -0.099 2.055 43 2HA GLY 8 1HA GLY 8 -3.432 -0.760 3.669 44 H PHE 9 H PHE 9 -0.539 -0.528 1.990 45 HA PHE 9 HA PHE 9 0.431 1.651 3.622 46 1HB PHE 9 2HB PHE 9 1.808 -0.206 1.657 47 2HB PHE 9 1HB PHE 9 2.624 0.951 2.692 48 HD1 PHE 9 1HD PHE 9 -0.085 -1.530 3.427 49 HD2 PHE 9 2HD PHE 9 3.884 -0.226 4.196 50 HE1 PHE 9 1HE PHE 9 0.137 -3.253 5.176 51 HE2 PHE 9 2HE PHE 9 4.115 -1.934 5.950 52 HZ PHE 9 HZ PHE 9 2.240 -3.452 6.441 53 H GLY 10 H GLY 10 2.382 2.771 2.053 54 1HA GLY 10 2HA GLY 10 0.837 4.003 -0.142 55 2HA GLY 10 1HA GLY 10 1.919 4.917 0.897 56 H LEU 11 H LEU 11 1.676 2.678 -1.761 57 HA LEU 11 HA LEU 11 3.050 1.997 -3.410 58 1HB LEU 11 2HB LEU 11 4.454 4.554 -2.661 59 2HB LEU 11 1HB LEU 11 4.881 3.604 -4.070 60 1HD1 LEU 11 1HD1 LEU 11 2.024 4.925 -2.362 61 2HD1 LEU 11 2HD1 LEU 11 0.946 4.934 -3.757 62 3HD1 LEU 11 3HD1 LEU 11 1.965 6.334 -3.422 63 1HD2 LEU 11 1HD2 LEU 11 4.040 6.506 -4.344 64 2HD2 LEU 11 2HD2 LEU 11 3.003 6.183 -5.733 65 3HD2 LEU 11 3HD2 LEU 11 4.546 5.343 -5.567 66 H PHE 12 H PHE 12 3.564 0.961 -0.748 67 HA PHE 12 HA PHE 12 6.419 0.634 -0.456 68 1HB PHE 12 2HB PHE 12 4.043 -0.555 0.982 69 2HB PHE 12 1HB PHE 12 5.695 -1.045 1.332 70 HD1 PHE 12 1HD PHE 12 4.285 2.373 0.722 71 HD2 PHE 12 2HD PHE 12 6.129 -0.304 3.445 72 HE1 PHE 12 1HE PHE 12 4.484 4.196 2.358 73 HE2 PHE 12 2HE PHE 12 6.345 1.509 5.095 74 HZ PHE 12 HZ PHE 12 5.519 3.765 4.552 75 H ASP 13 H ASP 13 7.325 -1.587 -0.207 76 HA ASP 13 HA ASP 13 6.327 -3.387 -2.322 77 1HB ASP 13 2HB ASP 13 8.466 -2.205 -2.882 78 2HB ASP 13 1HB ASP 13 9.213 -2.974 -1.489 Start of MODEL 2 1 1H GLU 1 1HT GLU 1 -5.275 -0.120 4.364 2 2H GLU 1 2HT GLU 1 -5.574 -0.561 2.759 3 3H GLU 1 3HT GLU 1 -6.657 -1.016 3.977 4 HA GLU 1 HA GLU 1 -7.817 0.815 3.672 5 1HB GLU 1 2HB GLU 1 -6.169 1.620 5.407 6 2HB GLU 1 1HB GLU 1 -5.221 2.320 4.106 7 1HG GLU 1 2HG GLU 1 -7.093 3.791 3.534 8 2HG GLU 1 1HG GLU 1 -8.044 3.086 4.839 9 H GLU 2 H GLU 2 -4.703 0.998 1.995 10 HA GLU 2 HA GLU 2 -5.904 2.465 -0.227 11 1HB GLU 2 2HB GLU 2 -3.029 1.801 0.425 12 2HB GLU 2 1HB GLU 2 -3.524 2.604 -1.054 13 1HG GLU 2 2HG GLU 2 -2.770 4.293 0.404 14 2HG GLU 2 1HG GLU 2 -4.525 4.412 0.378 15 H SER 3 H SER 3 -3.519 -0.223 -0.098 16 HA SER 3 HA SER 3 -3.166 -2.036 -1.407 17 1HB SER 3 2HB SER 3 -5.141 -3.467 -1.879 18 2HB SER 3 1HB SER 3 -5.059 -2.904 -0.214 19 HG SER 3 HG SER 3 -6.818 -2.157 -2.264 20 H ASP 4 H ASP 4 -4.042 0.677 -2.799 21 HA ASP 4 HA ASP 4 -4.800 -0.250 -5.430 22 1HB ASP 4 2HB ASP 4 -4.567 2.147 -6.081 23 2HB ASP 4 1HB ASP 4 -5.649 1.910 -4.717 24 H ASP 5 H ASP 5 -2.116 -0.533 -3.736 25 HA ASP 5 HA ASP 5 -0.342 -0.428 -6.089 26 1HB ASP 5 2HB ASP 5 0.375 0.358 -3.251 27 2HB ASP 5 1HB ASP 5 1.522 0.231 -4.582 28 H ASP 6 H ASP 6 -0.297 -1.566 -2.711 29 HA ASP 6 HA ASP 6 0.072 -4.305 -3.569 30 1HB ASP 6 2HB ASP 6 1.983 -4.629 -1.979 31 2HB ASP 6 1HB ASP 6 2.368 -3.605 -3.354 32 H MET 7 H MET 7 0.076 -2.247 -0.703 33 HA MET 7 HA MET 7 -2.073 -3.854 0.486 34 1HB MET 7 2HB MET 7 0.447 -2.992 1.934 35 2HB MET 7 1HB MET 7 -0.967 -3.707 2.693 36 1HG MET 7 2HG MET 7 0.748 -5.059 0.619 37 2HG MET 7 1HG MET 7 0.865 -5.315 2.358 38 1HE MET 7 1HE MET 7 -0.665 -8.581 0.708 39 2HE MET 7 2HE MET 7 0.330 -8.158 2.102 40 3HE MET 7 3HE MET 7 0.755 -7.555 0.500 41 H GLY 8 H GLY 8 -2.513 -2.604 2.806 42 1HA GLY 8 2HA GLY 8 -3.576 -0.040 1.990 43 2HA GLY 8 1HA GLY 8 -3.836 -0.840 3.533 44 H PHE 9 H PHE 9 -0.634 -0.369 2.267 45 HA PHE 9 HA PHE 9 0.077 1.315 4.505 46 1HB PHE 9 2HB PHE 9 1.682 -0.134 2.398 47 2HB PHE 9 1HB PHE 9 2.404 0.886 3.629 48 HD1 PHE 9 1HD PHE 9 -0.324 -1.696 3.897 49 HD2 PHE 9 2HD PHE 9 3.595 -0.479 5.009 50 HE1 PHE 9 1HE PHE 9 -0.169 -3.612 5.430 51 HE2 PHE 9 2HE PHE 9 3.756 -2.389 6.548 52 HZ PHE 9 HZ PHE 9 1.873 -3.960 6.760 53 H GLY 10 H GLY 10 1.711 1.560 1.416 54 1HA GLY 10 2HA GLY 10 0.474 3.798 0.311 55 2HA GLY 10 1HA GLY 10 1.669 4.403 1.448 56 H LEU 11 H LEU 11 1.185 2.525 -1.486 57 HA LEU 11 HA LEU 11 2.472 1.975 -3.257 58 1HB LEU 11 2HB LEU 11 3.836 4.531 -2.429 59 2HB LEU 11 1HB LEU 11 4.173 3.705 -3.937 60 1HD1 LEU 11 1HD1 LEU 11 1.386 4.725 -1.919 61 2HD1 LEU 11 2HD1 LEU 11 0.233 4.936 -3.235 62 3HD1 LEU 11 3HD1 LEU 11 1.302 6.262 -2.780 63 1HD2 LEU 11 1HD2 LEU 11 3.173 6.603 -3.950 64 2HD2 LEU 11 2HD2 LEU 11 2.078 6.275 -5.292 65 3HD2 LEU 11 3HD2 LEU 11 3.675 5.523 -5.248 66 H PHE 12 H PHE 12 3.129 0.465 -1.102 67 HA PHE 12 HA PHE 12 6.020 0.358 -0.801 68 1HB PHE 12 2HB PHE 12 3.752 -1.229 0.414 69 2HB PHE 12 1HB PHE 12 5.443 -1.620 0.698 70 HD1 PHE 12 1HD PHE 12 3.878 1.774 0.571 71 HD2 PHE 12 2HD PHE 12 5.672 -1.239 2.951 72 HE1 PHE 12 1HE PHE 12 3.930 3.327 2.472 73 HE2 PHE 12 2HE PHE 12 5.742 0.302 4.868 74 HZ PHE 12 HZ PHE 12 4.867 2.593 4.631 75 H ASP 13 H ASP 13 6.996 -1.913 -0.874 76 HA ASP 13 HA ASP 13 6.097 -3.326 -3.303 77 1HB ASP 13 2HB ASP 13 8.179 -1.966 -3.634 78 2HB ASP 13 1HB ASP 13 8.966 -2.935 -2.397 Start of MODEL 3 1 1H GLU 1 1HT GLU 1 -5.316 -0.417 2.798 2 2H GLU 1 2HT GLU 1 -6.563 -0.998 3.781 3 3H GLU 1 3HT GLU 1 -5.315 -0.079 4.457 4 HA GLU 1 HA GLU 1 -7.735 0.849 3.587 5 1HB GLU 1 2HB GLU 1 -6.120 1.737 5.311 6 2HB GLU 1 1HB GLU 1 -5.167 2.406 3.998 7 1HG GLU 1 2HG GLU 1 -7.052 3.832 3.356 8 2HG GLU 1 1HG GLU 1 -8.009 3.156 4.672 9 H GLU 2 H GLU 2 -4.603 1.054 1.944 10 HA GLU 2 HA GLU 2 -5.794 2.433 -0.334 11 1HB GLU 2 2HB GLU 2 -2.923 1.793 0.356 12 2HB GLU 2 1HB GLU 2 -3.410 2.562 -1.145 13 1HG GLU 2 2HG GLU 2 -2.668 4.283 0.287 14 2HG GLU 2 1HG GLU 2 -4.422 4.401 0.233 15 H SER 3 H SER 3 -3.380 -0.228 -0.143 16 HA SER 3 HA SER 3 -3.010 -2.064 -1.416 17 1HB SER 3 2HB SER 3 -4.965 -3.538 -1.829 18 2HB SER 3 1HB SER 3 -4.870 -2.935 -0.179 19 HG SER 3 HG SER 3 -6.980 -2.843 -1.435 20 H ASP 4 H ASP 4 -3.958 0.599 -2.860 21 HA ASP 4 HA ASP 4 -4.714 -0.416 -5.460 22 1HB ASP 4 2HB ASP 4 -4.572 1.976 -6.165 23 2HB ASP 4 1HB ASP 4 -5.644 1.720 -4.798 24 H ASP 5 H ASP 5 -2.011 -0.583 -3.792 25 HA ASP 5 HA ASP 5 -0.264 -0.431 -6.163 26 1HB ASP 5 2HB ASP 5 0.459 0.389 -3.338 27 2HB ASP 5 1HB ASP 5 1.592 0.300 -4.684 28 H ASP 6 H ASP 6 -0.130 -1.562 -2.781 29 HA ASP 6 HA ASP 6 0.299 -4.297 -3.629 30 1HB ASP 6 2HB ASP 6 2.583 -3.263 -3.459 31 2HB ASP 6 1HB ASP 6 2.255 -2.925 -1.765 32 H MET 7 H MET 7 0.313 -2.135 -0.837 33 HA MET 7 HA MET 7 -1.667 -3.843 0.507 34 1HB MET 7 2HB MET 7 0.796 -2.661 1.817 35 2HB MET 7 1HB MET 7 -0.520 -3.465 2.659 36 1HG MET 7 2HG MET 7 1.262 -4.761 0.605 37 2HG MET 7 1HG MET 7 1.452 -4.905 2.350 38 1HE MET 7 1HE MET 7 0.363 -8.191 0.547 39 2HE MET 7 2HE MET 7 0.835 -8.091 2.243 40 3HE MET 7 3HE MET 7 1.705 -7.153 1.029 41 H GLY 8 H GLY 8 -2.333 -2.592 2.667 42 1HA GLY 8 2HA GLY 8 -3.485 -0.087 1.765 43 2HA GLY 8 1HA GLY 8 -3.843 -0.923 3.269 44 H PHE 9 H PHE 9 -0.567 -0.298 2.329 45 HA PHE 9 HA PHE 9 -0.149 1.398 4.629 46 1HB PHE 9 2HB PHE 9 1.711 0.039 2.682 47 2HB PHE 9 1HB PHE 9 2.267 1.079 3.982 48 HD1 PHE 9 1HD PHE 9 -0.366 -1.615 3.981 49 HD2 PHE 9 2HD PHE 9 3.383 -0.253 5.455 50 HE1 PHE 9 1HE PHE 9 -0.275 -3.536 5.513 51 HE2 PHE 9 2HE PHE 9 3.478 -2.167 6.996 52 HZ PHE 9 HZ PHE 9 1.647 -3.813 7.025 53 H GLY 10 H GLY 10 1.483 1.617 1.502 54 1HA GLY 10 2HA GLY 10 0.336 3.914 0.463 55 2HA GLY 10 1HA GLY 10 1.564 4.473 1.586 56 H LEU 11 H LEU 11 0.975 2.670 -1.374 57 HA LEU 11 HA LEU 11 2.209 2.103 -3.166 58 1HB LEU 11 2HB LEU 11 3.774 4.544 -2.348 59 2HB LEU 11 1HB LEU 11 3.887 3.767 -3.917 60 1HD1 LEU 11 1HD1 LEU 11 1.549 5.222 -1.556 61 2HD1 LEU 11 2HD1 LEU 11 0.413 5.898 -2.724 62 3HD1 LEU 11 3HD1 LEU 11 1.970 6.682 -2.454 63 1HD2 LEU 11 1HD2 LEU 11 2.361 5.153 -5.689 64 2HD2 LEU 11 2HD2 LEU 11 3.576 5.946 -4.687 65 3HD2 LEU 11 3HD2 LEU 11 1.954 6.628 -4.817 66 H PHE 12 H PHE 12 2.833 0.525 -1.062 67 HA PHE 12 HA PHE 12 5.721 0.289 -0.813 68 1HB PHE 12 2HB PHE 12 3.402 -1.204 0.425 69 2HB PHE 12 1HB PHE 12 5.078 -1.690 0.665 70 HD1 PHE 12 1HD PHE 12 3.708 1.791 0.623 71 HD2 PHE 12 2HD PHE 12 5.358 -1.364 2.922 72 HE1 PHE 12 1HE PHE 12 3.887 3.305 2.547 73 HE2 PHE 12 2HE PHE 12 5.553 0.137 4.862 74 HZ PHE 12 HZ PHE 12 4.815 2.480 4.677 75 H ASP 13 H ASP 13 6.580 -2.037 -0.932 76 HA ASP 13 HA ASP 13 5.680 -3.254 -3.462 77 1HB ASP 13 2HB ASP 13 7.963 -2.217 -3.476 78 2HB ASP 13 1HB ASP 13 8.449 -3.356 -2.229 Start of MODEL 4 1 1H GLU 1 1HT GLU 1 -4.885 -0.238 3.301 2 2H GLU 1 2HT GLU 1 -4.701 -1.883 2.957 3 3H GLU 1 3HT GLU 1 -4.920 -1.373 4.555 4 HA GLU 1 HA GLU 1 -6.913 -2.377 3.378 5 1HB GLU 1 2HB GLU 1 -6.864 -1.047 5.523 6 2HB GLU 1 1HB GLU 1 -7.176 0.397 4.574 7 1HG GLU 1 2HG GLU 1 -9.323 -0.539 3.857 8 2HG GLU 1 1HG GLU 1 -9.007 -1.988 4.808 9 H GLU 2 H GLU 2 -5.290 0.127 1.854 10 HA GLU 2 HA GLU 2 -7.524 0.865 0.108 11 1HB GLU 2 2HB GLU 2 -4.747 2.036 0.369 12 2HB GLU 2 1HB GLU 2 -5.970 2.611 -0.752 13 1HG GLU 2 2HG GLU 2 -5.976 4.095 1.083 14 2HG GLU 2 1HG GLU 2 -7.423 3.107 1.236 15 H SER 3 H SER 3 -4.198 -0.390 -0.040 16 HA SER 3 HA SER 3 -3.018 -1.566 -1.554 17 1HB SER 3 2HB SER 3 -4.205 -3.318 -2.846 18 2HB SER 3 1HB SER 3 -4.659 -3.290 -1.146 19 HG SER 3 HG SER 3 -6.126 -2.238 -3.332 20 H ASP 4 H ASP 4 -4.266 1.105 -2.371 21 HA ASP 4 HA ASP 4 -4.477 0.988 -5.239 22 1HB ASP 4 2HB ASP 4 -4.523 3.458 -5.124 23 2HB ASP 4 1HB ASP 4 -5.665 2.741 -3.999 24 H ASP 5 H ASP 5 -2.034 0.617 -3.141 25 HA ASP 5 HA ASP 5 0.046 1.486 -5.038 26 1HB ASP 5 2HB ASP 5 0.112 1.544 -2.009 27 2HB ASP 5 1HB ASP 5 1.502 1.877 -3.044 28 H ASP 6 H ASP 6 -0.362 -0.519 -2.123 29 HA ASP 6 HA ASP 6 0.437 -2.933 -3.472 30 1HB ASP 6 2HB ASP 6 2.617 -1.880 -2.779 31 2HB ASP 6 1HB ASP 6 2.068 -1.952 -1.111 32 H MET 7 H MET 7 -0.086 -1.394 -0.353 33 HA MET 7 HA MET 7 -2.054 -3.452 0.379 34 1HB MET 7 2HB MET 7 0.080 -2.342 2.232 35 2HB MET 7 1HB MET 7 -1.224 -3.430 2.697 36 1HG MET 7 2HG MET 7 0.964 -4.099 0.740 37 2HG MET 7 1HG MET 7 0.934 -4.576 2.435 38 1HE MET 7 1HE MET 7 0.307 -8.004 0.831 39 2HE MET 7 2HE MET 7 1.452 -6.909 1.605 40 3HE MET 7 3HE MET 7 1.155 -6.793 -0.129 41 H GLY 8 H GLY 8 -1.111 -0.226 0.135 42 1HA GLY 8 2HA GLY 8 -2.863 1.472 0.209 43 2HA GLY 8 1HA GLY 8 -3.487 0.667 1.646 44 H PHE 9 H PHE 9 -0.155 0.634 1.578 45 HA PHE 9 HA PHE 9 0.070 2.507 3.740 46 1HB PHE 9 2HB PHE 9 2.023 0.649 2.390 47 2HB PHE 9 1HB PHE 9 2.460 1.700 3.724 48 HD1 PHE 9 1HD PHE 9 -0.600 -0.435 3.249 49 HD2 PHE 9 2HD PHE 9 2.941 0.317 5.485 50 HE1 PHE 9 1HE PHE 9 -1.249 -2.177 4.859 51 HE2 PHE 9 2HE PHE 9 2.294 -1.418 7.100 52 HZ PHE 9 HZ PHE 9 0.198 -2.669 6.789 53 H GLY 10 H GLY 10 2.327 2.101 1.047 54 1HA GLY 10 2HA GLY 10 1.926 4.586 -0.205 55 2HA GLY 10 1HA GLY 10 3.162 4.796 1.024 56 H LEU 11 H LEU 11 2.295 2.892 -1.836 57 HA LEU 11 HA LEU 11 3.476 1.808 -3.433 58 1HB LEU 11 2HB LEU 11 5.369 4.079 -2.851 59 2HB LEU 11 1HB LEU 11 5.531 3.015 -4.233 60 1HD1 LEU 11 1HD1 LEU 11 2.924 4.826 -2.515 61 2HD1 LEU 11 2HD1 LEU 11 2.022 5.342 -3.940 62 3HD1 LEU 11 3HD1 LEU 11 3.430 6.261 -3.407 63 1HD2 LEU 11 1HD2 LEU 11 5.220 6.041 -4.681 64 2HD2 LEU 11 2HD2 LEU 11 4.107 5.756 -6.018 65 3HD2 LEU 11 3HD2 LEU 11 5.492 4.689 -5.777 66 H PHE 12 H PHE 12 3.654 0.247 -1.427 67 HA PHE 12 HA PHE 12 6.428 -0.352 -0.734 68 1HB PHE 12 2HB PHE 12 3.778 -1.407 0.270 69 2HB PHE 12 1HB PHE 12 5.327 -2.070 0.778 70 HD1 PHE 12 1HD PHE 12 4.587 1.553 0.272 71 HD2 PHE 12 2HD PHE 12 5.213 -1.591 3.047 72 HE1 PHE 12 1HE PHE 12 4.714 3.198 2.088 73 HE2 PHE 12 2HE PHE 12 5.350 0.041 4.882 74 HZ PHE 12 HZ PHE 12 5.099 2.445 4.404 75 H ASP 13 H ASP 13 6.914 -2.790 -0.616 76 HA ASP 13 HA ASP 13 6.087 -4.060 -3.148 77 1HB ASP 13 2HB ASP 13 8.479 -3.314 -3.044 78 2HB ASP 13 1HB ASP 13 8.723 -4.402 -1.685 Start of MODEL 5 1 1H GLU 1 1HT GLU 1 -8.217 1.430 4.738 2 2H GLU 1 2HT GLU 1 -7.635 2.696 3.779 3 3H GLU 1 3HT GLU 1 -6.755 2.185 5.130 4 HA GLU 1 HA GLU 1 -5.626 0.782 3.886 5 1HB GLU 1 2HB GLU 1 -7.536 -0.690 4.630 6 2HB GLU 1 1HB GLU 1 -8.315 -0.369 3.090 7 1HG GLU 1 2HG GLU 1 -6.443 -1.430 1.922 8 2HG GLU 1 1HG GLU 1 -5.661 -1.749 3.468 9 H GLU 2 H GLU 2 -4.586 1.034 2.013 10 HA GLU 2 HA GLU 2 -5.896 2.485 -0.154 11 1HB GLU 2 2HB GLU 2 -2.981 1.924 0.416 12 2HB GLU 2 1HB GLU 2 -3.547 2.756 -1.023 13 1HG GLU 2 2HG GLU 2 -2.827 4.425 0.475 14 2HG GLU 2 1HG GLU 2 -4.584 4.471 0.494 15 H SER 3 H SER 3 -3.420 -0.123 -0.101 16 HA SER 3 HA SER 3 -3.016 -1.897 -1.447 17 1HB SER 3 2HB SER 3 -4.947 -3.376 -1.943 18 2HB SER 3 1HB SER 3 -4.878 -2.844 -0.267 19 HG SER 3 HG SER 3 -6.633 -1.649 -0.549 20 H ASP 4 H ASP 4 -3.973 0.817 -2.786 21 HA ASP 4 HA ASP 4 -4.715 -0.081 -5.430 22 1HB ASP 4 2HB ASP 4 -4.548 2.329 -6.041 23 2HB ASP 4 1HB ASP 4 -5.611 2.045 -4.671 24 H ASP 5 H ASP 5 -2.018 -0.321 -3.747 25 HA ASP 5 HA ASP 5 -0.255 -0.136 -6.105 26 1HB ASP 5 2HB ASP 5 0.447 0.623 -3.255 27 2HB ASP 5 1HB ASP 5 1.596 0.543 -4.589 28 H ASP 6 H ASP 6 -0.179 -1.330 -2.745 29 HA ASP 6 HA ASP 6 0.263 -4.042 -3.651 30 1HB ASP 6 2HB ASP 6 2.180 -4.344 -2.062 31 2HB ASP 6 1HB ASP 6 2.540 -3.287 -3.420 32 H MET 7 H MET 7 0.220 -2.046 -0.741 33 HA MET 7 HA MET 7 -1.895 -3.724 0.410 34 1HB MET 7 2HB MET 7 0.610 -2.847 1.875 35 2HB MET 7 1HB MET 7 -0.790 -3.606 2.620 36 1HG MET 7 2HG MET 7 0.959 -4.874 0.519 37 2HG MET 7 1HG MET 7 1.068 -5.174 2.249 38 1HE MET 7 1HE MET 7 -0.677 -6.233 3.662 39 2HE MET 7 2HE MET 7 -1.938 -7.330 3.097 40 3HE MET 7 3HE MET 7 -2.223 -5.589 3.106 41 H GLY 8 H GLY 8 -2.350 -2.538 2.764 42 1HA GLY 8 2HA GLY 8 -3.477 0.018 2.012 43 2HA GLY 8 1HA GLY 8 -3.705 -0.820 3.539 44 H PHE 9 H PHE 9 -0.519 -0.270 2.279 45 HA PHE 9 HA PHE 9 0.166 1.395 4.539 46 1HB PHE 9 2HB PHE 9 1.792 0.018 2.399 47 2HB PHE 9 1HB PHE 9 2.498 1.027 3.648 48 HD1 PHE 9 1HD PHE 9 -0.178 -1.615 3.869 49 HD2 PHE 9 2HD PHE 9 3.717 -0.340 5.000 50 HE1 PHE 9 1HE PHE 9 0.019 -3.557 5.363 51 HE2 PHE 9 2HE PHE 9 3.920 -2.277 6.501 52 HZ PHE 9 HZ PHE 9 2.070 -3.890 6.682 53 H GLY 10 H GLY 10 1.787 1.727 1.450 54 1HA GLY 10 2HA GLY 10 0.502 3.955 0.382 55 2HA GLY 10 1HA GLY 10 1.678 4.570 1.532 56 H LEU 11 H LEU 11 1.248 2.729 -1.435 57 HA LEU 11 HA LEU 11 2.554 2.240 -3.210 58 1HB LEU 11 2HB LEU 11 3.852 4.814 -2.336 59 2HB LEU 11 1HB LEU 11 4.212 4.022 -3.858 60 1HD1 LEU 11 1HD1 LEU 11 1.025 4.623 -2.076 61 2HD1 LEU 11 2HD1 LEU 11 0.313 5.667 -3.306 62 3HD1 LEU 11 3HD1 LEU 11 1.582 6.288 -2.251 63 1HD2 LEU 11 1HD2 LEU 11 3.136 6.899 -3.824 64 2HD2 LEU 11 2HD2 LEU 11 2.059 6.559 -5.178 65 3HD2 LEU 11 3HD2 LEU 11 3.676 5.850 -5.134 66 H PHE 12 H PHE 12 3.241 0.713 -1.076 67 HA PHE 12 HA PHE 12 6.132 0.672 -0.768 68 1HB PHE 12 2HB PHE 12 3.901 -0.990 0.413 69 2HB PHE 12 1HB PHE 12 5.602 -1.345 0.696 70 HD1 PHE 12 1HD PHE 12 3.954 2.012 0.619 71 HD2 PHE 12 2HD PHE 12 5.811 -0.995 2.957 72 HE1 PHE 12 1HE PHE 12 3.962 3.534 2.545 73 HE2 PHE 12 2HE PHE 12 5.837 0.515 4.899 74 HZ PHE 12 HZ PHE 12 4.908 2.788 4.696 75 H ASP 13 H ASP 13 7.173 -1.563 -0.881 76 HA ASP 13 HA ASP 13 6.339 -2.933 -3.359 77 1HB ASP 13 2HB ASP 13 8.430 -1.566 -3.577 78 2HB ASP 13 1HB ASP 13 9.172 -2.569 -2.339 Start of MODEL 6 1 1H GLU 1 1HT GLU 1 -7.551 2.016 4.876 2 2H GLU 1 2HT GLU 1 -7.781 2.990 3.512 3 3H GLU 1 3HT GLU 1 -6.275 2.954 4.280 4 HA GLU 1 HA GLU 1 -5.756 0.851 3.517 5 1HB GLU 1 2HB GLU 1 -8.017 -0.020 4.229 6 2HB GLU 1 1HB GLU 1 -8.661 0.554 2.701 7 1HG GLU 1 2HG GLU 1 -7.174 -0.975 1.499 8 2HG GLU 1 1HG GLU 1 -6.526 -1.548 3.034 9 H GLU 2 H GLU 2 -4.720 0.767 1.618 10 HA GLU 2 HA GLU 2 -5.751 2.369 -0.625 11 1HB GLU 2 2HB GLU 2 -2.892 1.922 0.245 12 2HB GLU 2 1HB GLU 2 -3.338 2.665 -1.280 13 1HG GLU 2 2HG GLU 2 -2.802 4.425 0.192 14 2HG GLU 2 1HG GLU 2 -4.554 4.423 0.041 15 H SER 3 H SER 3 -3.244 -0.169 -0.181 16 HA SER 3 HA SER 3 -2.675 -2.007 -1.368 17 1HB SER 3 2HB SER 3 -4.520 -3.545 -1.998 18 2HB SER 3 1HB SER 3 -4.653 -2.924 -0.357 19 HG SER 3 HG SER 3 -6.657 -2.755 -1.307 20 H ASP 4 H ASP 4 -3.467 0.618 -2.941 21 HA ASP 4 HA ASP 4 -3.943 -0.389 -5.603 22 1HB ASP 4 2HB ASP 4 -3.634 1.978 -6.308 23 2HB ASP 4 1HB ASP 4 -4.829 1.803 -5.031 24 H ASP 5 H ASP 5 -1.434 -0.582 -3.625 25 HA ASP 5 HA ASP 5 0.568 -0.600 -5.789 26 1HB ASP 5 2HB ASP 5 0.977 0.321 -2.929 27 2HB ASP 5 1HB ASP 5 2.267 0.120 -4.114 28 H ASP 6 H ASP 6 0.223 -1.583 -2.379 29 HA ASP 6 HA ASP 6 0.668 -4.359 -3.059 30 1HB ASP 6 2HB ASP 6 2.381 -4.610 -1.242 31 2HB ASP 6 1HB ASP 6 2.929 -3.668 -2.621 32 H MET 7 H MET 7 0.400 -2.188 -0.289 33 HA MET 7 HA MET 7 -1.923 -3.682 0.702 34 1HB MET 7 2HB MET 7 0.465 -2.891 2.395 35 2HB MET 7 1HB MET 7 -1.053 -3.525 3.014 36 1HG MET 7 2HG MET 7 0.823 -5.000 1.174 37 2HG MET 7 1HG MET 7 0.724 -5.221 2.917 38 1HE MET 7 1HE MET 7 -2.999 -5.946 3.248 39 2HE MET 7 2HE MET 7 -1.488 -5.490 4.033 40 3HE MET 7 3HE MET 7 -1.895 -7.194 3.829 41 H GLY 8 H GLY 8 -2.432 -2.305 3.004 42 1HA GLY 8 2HA GLY 8 -3.386 0.234 1.999 43 2HA GLY 8 1HA GLY 8 -3.731 -0.466 3.573 44 H PHE 9 H PHE 9 -0.469 -0.160 2.417 45 HA PHE 9 HA PHE 9 0.206 1.627 4.585 46 1HB PHE 9 2HB PHE 9 1.845 0.028 2.616 47 2HB PHE 9 1HB PHE 9 2.551 1.090 3.820 48 HD1 PHE 9 1HD PHE 9 -0.259 -1.400 4.110 49 HD2 PHE 9 2HD PHE 9 3.650 -0.235 5.313 50 HE1 PHE 9 1HE PHE 9 -0.217 -3.239 5.743 51 HE2 PHE 9 2HE PHE 9 3.698 -2.068 6.950 52 HZ PHE 9 HZ PHE 9 1.763 -3.574 7.167 53 H GLY 10 H GLY 10 2.092 1.738 1.657 54 1HA GLY 10 2HA GLY 10 0.915 3.898 0.325 55 2HA GLY 10 1HA GLY 10 2.014 4.568 1.520 56 H LEU 11 H LEU 11 1.758 2.585 -1.366 57 HA LEU 11 HA LEU 11 3.176 1.964 -3.007 58 1HB LEU 11 2HB LEU 11 4.489 4.541 -2.163 59 2HB LEU 11 1HB LEU 11 4.942 3.660 -3.609 60 1HD1 LEU 11 1HD1 LEU 11 1.619 4.430 -2.145 61 2HD1 LEU 11 2HD1 LEU 11 1.080 5.477 -3.458 62 3HD1 LEU 11 3HD1 LEU 11 2.281 6.057 -2.304 63 1HD2 LEU 11 1HD2 LEU 11 3.962 6.559 -3.809 64 2HD2 LEU 11 2HD2 LEU 11 2.978 6.182 -5.222 65 3HD2 LEU 11 3HD2 LEU 11 4.561 5.428 -5.021 66 H PHE 12 H PHE 12 3.649 0.468 -0.840 67 HA PHE 12 HA PHE 12 6.506 0.368 -0.283 68 1HB PHE 12 2HB PHE 12 4.133 -1.181 0.779 69 2HB PHE 12 1HB PHE 12 5.794 -1.563 1.218 70 HD1 PHE 12 1HD PHE 12 4.140 1.790 0.890 71 HD2 PHE 12 2HD PHE 12 5.942 -1.077 3.439 72 HE1 PHE 12 1HE PHE 12 4.049 3.399 2.740 73 HE2 PHE 12 2HE PHE 12 5.863 0.520 5.309 74 HZ PHE 12 HZ PHE 12 4.912 2.766 4.961 75 H ASP 13 H ASP 13 4.780 -0.508 -2.814 76 HA ASP 13 HA ASP 13 5.845 -3.207 -3.191 77 1HB ASP 13 2HB ASP 13 3.462 -2.680 -3.770 78 2HB ASP 13 1HB ASP 13 4.044 -1.583 -5.013 Start of MODEL 7 1 1H GLU 1 1HT GLU 1 -7.576 2.578 4.222 2 2H GLU 1 2HT GLU 1 -6.081 2.306 4.963 3 3H GLU 1 3HT GLU 1 -7.440 1.427 5.455 4 HA GLU 1 HA GLU 1 -5.684 0.380 3.857 5 1HB GLU 1 2HB GLU 1 -7.842 -0.569 4.759 6 2HB GLU 1 1HB GLU 1 -8.666 0.124 3.372 7 1HG GLU 1 2HG GLU 1 -7.333 -1.285 1.877 8 2HG GLU 1 1HG GLU 1 -6.506 -1.978 3.270 9 H GLU 2 H GLU 2 -4.837 0.536 1.881 10 HA GLU 2 HA GLU 2 -6.170 2.248 -0.109 11 1HB GLU 2 2HB GLU 2 -3.215 1.893 0.426 12 2HB GLU 2 1HB GLU 2 -3.857 2.731 -0.976 13 1HG GLU 2 2HG GLU 2 -3.252 4.396 0.575 14 2HG GLU 2 1HG GLU 2 -5.008 4.304 0.614 15 H SER 3 H SER 3 -3.507 -0.167 -0.132 16 HA SER 3 HA SER 3 -2.974 -1.871 -1.519 17 1HB SER 3 2HB SER 3 -4.794 -3.467 -2.074 18 2HB SER 3 1HB SER 3 -4.777 -2.980 -0.383 19 HG SER 3 HG SER 3 -6.889 -2.935 -1.269 20 H ASP 4 H ASP 4 -4.085 0.811 -2.783 21 HA ASP 4 HA ASP 4 -4.782 -0.033 -5.454 22 1HB ASP 4 2HB ASP 4 -4.706 2.397 -5.993 23 2HB ASP 4 1HB ASP 4 -5.746 2.040 -4.624 24 H ASP 5 H ASP 5 -2.070 -0.196 -3.769 25 HA ASP 5 HA ASP 5 -0.316 0.101 -6.121 26 1HB ASP 5 2HB ASP 5 0.346 0.825 -3.252 27 2HB ASP 5 1HB ASP 5 1.505 0.816 -4.581 28 H ASP 6 H ASP 6 -0.238 -1.167 -2.790 29 HA ASP 6 HA ASP 6 0.317 -3.839 -3.744 30 1HB ASP 6 2HB ASP 6 2.229 -4.102 -2.139 31 2HB ASP 6 1HB ASP 6 2.563 -3.012 -3.476 32 H MET 7 H MET 7 0.204 -1.920 -0.783 33 HA MET 7 HA MET 7 -1.900 -3.652 0.304 34 1HB MET 7 2HB MET 7 0.601 -2.831 1.812 35 2HB MET 7 1HB MET 7 -0.801 -3.621 2.520 36 1HG MET 7 2HG MET 7 0.959 -4.804 0.379 37 2HG MET 7 1HG MET 7 1.060 -5.171 2.097 38 1HE MET 7 1HE MET 7 -0.778 -6.917 3.356 39 2HE MET 7 2HE MET 7 -2.418 -6.941 2.707 40 3HE MET 7 3HE MET 7 -1.675 -5.410 3.167 41 H GLY 8 H GLY 8 -2.268 -2.515 2.747 42 1HA GLY 8 2HA GLY 8 -3.449 0.041 2.071 43 2HA GLY 8 1HA GLY 8 -3.619 -0.822 3.592 44 H PHE 9 H PHE 9 -0.478 -0.271 2.258 45 HA PHE 9 HA PHE 9 0.268 1.398 4.499 46 1HB PHE 9 2HB PHE 9 1.848 -0.007 2.341 47 2HB PHE 9 1HB PHE 9 2.577 0.983 3.592 48 HD1 PHE 9 1HD PHE 9 -0.130 -1.631 3.799 49 HD2 PHE 9 2HD PHE 9 3.779 -0.403 4.940 50 HE1 PHE 9 1HE PHE 9 0.050 -3.587 5.277 51 HE2 PHE 9 2HE PHE 9 3.964 -2.354 6.425 52 HZ PHE 9 HZ PHE 9 2.098 -3.950 6.594 53 H GLY 10 H GLY 10 1.863 1.681 1.398 54 1HA GLY 10 2HA GLY 10 0.603 3.879 0.271 55 2HA GLY 10 1HA GLY 10 1.735 4.533 1.444 56 H LEU 11 H LEU 11 1.419 2.639 -1.505 57 HA LEU 11 HA LEU 11 2.774 2.134 -3.226 58 1HB LEU 11 2HB LEU 11 4.123 4.693 -2.387 59 2HB LEU 11 1HB LEU 11 4.366 3.900 -3.931 60 1HD1 LEU 11 1HD1 LEU 11 1.921 5.298 -1.699 61 2HD1 LEU 11 2HD1 LEU 11 0.684 5.712 -2.886 62 3HD1 LEU 11 3HD1 LEU 11 2.110 6.733 -2.707 63 1HD2 LEU 11 1HD2 LEU 11 2.838 5.133 -5.804 64 2HD2 LEU 11 2HD2 LEU 11 3.941 6.036 -4.766 65 3HD2 LEU 11 3HD2 LEU 11 2.282 6.594 -4.991 66 H PHE 12 H PHE 12 3.407 0.656 -1.038 67 HA PHE 12 HA PHE 12 6.291 0.629 -0.658 68 1HB PHE 12 2HB PHE 12 4.032 -1.004 0.511 69 2HB PHE 12 1HB PHE 12 5.724 -1.354 0.840 70 HD1 PHE 12 1HD PHE 12 4.109 2.014 0.645 71 HD2 PHE 12 2HD PHE 12 5.861 -0.964 3.103 72 HE1 PHE 12 1HE PHE 12 4.078 3.577 2.537 73 HE2 PHE 12 2HE PHE 12 5.847 0.588 5.012 74 HZ PHE 12 HZ PHE 12 4.951 2.866 4.731 75 H ASP 13 H ASP 13 7.359 -1.580 -0.716 76 HA ASP 13 HA ASP 13 6.634 -2.958 -3.221 77 1HB ASP 13 2HB ASP 13 8.808 -1.707 -3.226 78 2HB ASP 13 1HB ASP 13 9.372 -2.752 -1.931 Start of MODEL 8 1 1H GLU 1 1HT GLU 1 -8.095 1.702 4.556 2 2H GLU 1 2HT GLU 1 -8.339 2.504 3.087 3 3H GLU 1 3HT GLU 1 -7.079 2.980 4.110 4 HA GLU 1 HA GLU 1 -5.752 1.224 3.582 5 1HB GLU 1 2HB GLU 1 -7.598 -0.371 4.229 6 2HB GLU 1 1HB GLU 1 -8.215 -0.242 2.591 7 1HG GLU 1 2HG GLU 1 -6.129 -1.195 1.731 8 2HG GLU 1 1HG GLU 1 -5.511 -1.321 3.376 9 H GLU 2 H GLU 2 -4.551 1.210 1.755 10 HA GLU 2 HA GLU 2 -5.659 2.524 -0.606 11 1HB GLU 2 2HB GLU 2 -2.808 1.983 0.241 12 2HB GLU 2 1HB GLU 2 -3.244 2.717 -1.293 13 1HG GLU 2 2HG GLU 2 -2.626 4.481 0.141 14 2HG GLU 2 1HG GLU 2 -4.379 4.540 0.013 15 H SER 3 H SER 3 -3.243 -0.101 -0.149 16 HA SER 3 HA SER 3 -2.757 -1.975 -1.318 17 1HB SER 3 2HB SER 3 -4.666 -3.455 -1.895 18 2HB SER 3 1HB SER 3 -4.747 -2.805 -0.262 19 HG SER 3 HG SER 3 -6.403 -1.534 -0.826 20 H ASP 4 H ASP 4 -3.503 0.651 -2.927 21 HA ASP 4 HA ASP 4 -4.033 -0.404 -5.562 22 1HB ASP 4 2HB ASP 4 -3.703 1.946 -6.318 23 2HB ASP 4 1HB ASP 4 -4.889 1.809 -5.028 24 H ASP 5 H ASP 5 -1.506 -0.605 -3.616 25 HA ASP 5 HA ASP 5 0.468 -0.676 -5.805 26 1HB ASP 5 2HB ASP 5 0.935 0.276 -2.965 27 2HB ASP 5 1HB ASP 5 2.200 0.048 -4.171 28 H ASP 6 H ASP 6 0.174 -1.609 -2.376 29 HA ASP 6 HA ASP 6 0.574 -4.399 -3.032 30 1HB ASP 6 2HB ASP 6 2.313 -4.648 -1.240 31 2HB ASP 6 1HB ASP 6 2.850 -3.727 -2.638 32 H MET 7 H MET 7 0.362 -2.188 -0.288 33 HA MET 7 HA MET 7 -1.944 -3.669 0.763 34 1HB MET 7 2HB MET 7 0.463 -2.829 2.403 35 2HB MET 7 1HB MET 7 -1.042 -3.457 3.057 36 1HG MET 7 2HG MET 7 0.813 -4.963 1.221 37 2HG MET 7 1HG MET 7 0.744 -5.146 2.969 38 1HE MET 7 1HE MET 7 -2.996 -6.054 3.366 39 2HE MET 7 2HE MET 7 -1.567 -5.293 4.065 40 3HE MET 7 3HE MET 7 -1.706 -7.051 4.037 41 H GLY 8 H GLY 8 -2.487 -2.275 3.012 42 1HA GLY 8 2HA GLY 8 -3.435 0.254 1.982 43 2HA GLY 8 1HA GLY 8 -3.791 -0.435 3.558 44 H PHE 9 H PHE 9 -0.518 -0.125 2.435 45 HA PHE 9 HA PHE 9 0.125 1.684 4.594 46 1HB PHE 9 2HB PHE 9 1.792 0.076 2.657 47 2HB PHE 9 1HB PHE 9 2.480 1.156 3.856 48 HD1 PHE 9 1HD PHE 9 -0.317 -1.347 4.146 49 HD2 PHE 9 2HD PHE 9 3.572 -0.146 5.375 50 HE1 PHE 9 1HE PHE 9 -0.281 -3.167 5.799 51 HE2 PHE 9 2HE PHE 9 3.614 -1.961 7.034 52 HZ PHE 9 HZ PHE 9 1.686 -3.476 7.247 53 H GLY 10 H GLY 10 2.018 1.769 1.663 54 1HA GLY 10 2HA GLY 10 0.843 3.930 0.326 55 2HA GLY 10 1HA GLY 10 1.956 4.597 1.509 56 H LEU 11 H LEU 11 1.666 2.590 -1.363 57 HA LEU 11 HA LEU 11 3.065 1.931 -2.995 58 1HB LEU 11 2HB LEU 11 4.465 4.493 -2.253 59 2HB LEU 11 1HB LEU 11 4.730 3.608 -3.744 60 1HD1 LEU 11 1HD1 LEU 11 1.848 4.976 -1.795 61 2HD1 LEU 11 2HD1 LEU 11 1.213 5.925 -3.139 62 3HD1 LEU 11 3HD1 LEU 11 2.742 6.377 -2.384 63 1HD2 LEU 11 1HD2 LEU 11 3.279 4.825 -5.730 64 2HD2 LEU 11 2HD2 LEU 11 4.407 5.699 -4.696 65 3HD2 LEU 11 3HD2 LEU 11 2.784 6.336 -4.970 66 H PHE 12 H PHE 12 3.581 0.420 -0.910 67 HA PHE 12 HA PHE 12 6.442 0.378 -0.343 68 1HB PHE 12 2HB PHE 12 4.098 -1.200 0.736 69 2HB PHE 12 1HB PHE 12 5.766 -1.555 1.168 70 HD1 PHE 12 1HD PHE 12 4.107 1.789 0.821 71 HD2 PHE 12 2HD PHE 12 5.870 -1.075 3.399 72 HE1 PHE 12 1HE PHE 12 3.998 3.404 2.664 73 HE2 PHE 12 2HE PHE 12 5.775 0.530 5.264 74 HZ PHE 12 HZ PHE 12 4.835 2.777 4.897 75 H ASP 13 H ASP 13 4.693 -0.537 -2.852 76 HA ASP 13 HA ASP 13 5.808 -3.214 -3.234 77 1HB ASP 13 2HB ASP 13 3.403 -2.744 -3.770 78 2HB ASP 13 1HB ASP 13 3.938 -1.642 -5.031 Start of MODEL 9 1 1H GLU 1 1HT GLU 1 -6.553 2.142 4.977 2 2H GLU 1 2HT GLU 1 -5.970 0.811 5.842 3 3H GLU 1 3HT GLU 1 -7.636 1.095 5.747 4 HA GLU 1 HA GLU 1 -6.051 -0.450 4.054 5 1HB GLU 1 2HB GLU 1 -8.403 -0.793 4.902 6 2HB GLU 1 1HB GLU 1 -8.938 0.431 3.763 7 1HG GLU 1 2HG GLU 1 -8.178 -0.968 1.903 8 2HG GLU 1 1HG GLU 1 -7.640 -2.194 3.048 9 H GLU 2 H GLU 2 -5.201 -0.142 2.096 10 HA GLU 2 HA GLU 2 -5.973 2.232 0.537 11 1HB GLU 2 2HB GLU 2 -3.171 1.155 0.939 12 2HB GLU 2 1HB GLU 2 -3.597 2.437 -0.181 13 1HG GLU 2 2HG GLU 2 -4.044 2.613 2.791 14 2HG GLU 2 1HG GLU 2 -2.581 3.174 1.991 15 H SER 3 H SER 3 -3.795 -0.567 0.033 16 HA SER 3 HA SER 3 -3.543 -2.067 -1.637 17 1HB SER 3 2HB SER 3 -5.594 -3.187 -2.471 18 2HB SER 3 1HB SER 3 -5.547 -3.025 -0.719 19 HG SER 3 HG SER 3 -7.320 -1.998 -2.511 20 H ASP 4 H ASP 4 -4.125 0.952 -2.366 21 HA ASP 4 HA ASP 4 -4.887 0.778 -5.141 22 1HB ASP 4 2HB ASP 4 -4.317 3.205 -5.204 23 2HB ASP 4 1HB ASP 4 -5.459 2.803 -3.931 24 H ASP 5 H ASP 5 -2.285 -0.184 -3.522 25 HA ASP 5 HA ASP 5 -0.461 0.160 -5.812 26 1HB ASP 5 2HB ASP 5 0.264 0.314 -2.871 27 2HB ASP 5 1HB ASP 5 1.430 0.294 -4.193 28 H ASP 6 H ASP 6 -0.399 -1.569 -2.696 29 HA ASP 6 HA ASP 6 -0.540 -4.146 -3.996 30 1HB ASP 6 2HB ASP 6 1.486 -4.979 -2.769 31 2HB ASP 6 1HB ASP 6 1.844 -3.807 -4.029 32 H MET 7 H MET 7 -0.159 -2.357 -1.009 33 HA MET 7 HA MET 7 -2.127 -4.090 0.318 34 1HB MET 7 2HB MET 7 0.465 -3.109 1.556 35 2HB MET 7 1HB MET 7 -0.822 -3.945 2.415 36 1HG MET 7 2HG MET 7 0.791 -5.104 0.149 37 2HG MET 7 1HG MET 7 1.069 -5.413 1.858 38 1HE MET 7 1HE MET 7 -1.924 -7.638 2.897 39 2HE MET 7 2HE MET 7 -1.947 -5.881 3.056 40 3HE MET 7 3HE MET 7 -0.466 -6.778 3.394 41 H GLY 8 H GLY 8 -2.309 -2.840 2.741 42 1HA GLY 8 2HA GLY 8 -3.741 -0.433 2.112 43 2HA GLY 8 1HA GLY 8 -3.513 -1.123 3.713 44 H PHE 9 H PHE 9 -0.664 -0.688 1.928 45 HA PHE 9 HA PHE 9 0.256 1.452 3.649 46 1HB PHE 9 2HB PHE 9 1.662 -0.304 1.616 47 2HB PHE 9 1HB PHE 9 2.460 0.876 2.638 48 HD1 PHE 9 1HD PHE 9 -0.111 -1.740 3.421 49 HD2 PHE 9 2HD PHE 9 3.811 -0.251 4.095 50 HE1 PHE 9 1HE PHE 9 0.242 -3.464 5.144 51 HE2 PHE 9 2HE PHE 9 4.172 -1.963 5.823 52 HZ PHE 9 HZ PHE 9 2.387 -3.574 6.349 53 H GLY 10 H GLY 10 2.229 2.492 1.847 54 1HA GLY 10 2HA GLY 10 0.585 3.719 -0.273 55 2HA GLY 10 1HA GLY 10 1.507 4.737 0.825 56 H LEU 11 H LEU 11 1.635 2.533 -1.862 57 HA LEU 11 HA LEU 11 3.102 2.246 -3.575 58 1HB LEU 11 2HB LEU 11 4.730 4.343 -2.161 59 2HB LEU 11 1HB LEU 11 5.172 3.651 -3.708 60 1HD1 LEU 11 1HD1 LEU 11 4.751 6.365 -2.674 61 2HD1 LEU 11 2HD1 LEU 11 3.526 7.153 -3.672 62 3HD1 LEU 11 3HD1 LEU 11 4.967 6.462 -4.423 63 1HD2 LEU 11 1HD2 LEU 11 2.367 4.260 -5.421 64 2HD2 LEU 11 2HD2 LEU 11 4.105 4.023 -5.594 65 3HD2 LEU 11 3HD2 LEU 11 3.406 5.623 -5.839 66 H PHE 12 H PHE 12 3.944 1.926 -0.305 67 HA PHE 12 HA PHE 12 6.434 0.575 -0.485 68 1HB PHE 12 2HB PHE 12 4.306 0.683 1.658 69 2HB PHE 12 1HB PHE 12 5.811 -0.204 1.861 70 HD1 PHE 12 1HD PHE 12 5.445 3.170 0.261 71 HD2 PHE 12 2HD PHE 12 6.725 0.934 3.647 72 HE1 PHE 12 1HE PHE 12 6.526 5.179 1.175 73 HE2 PHE 12 2HE PHE 12 7.818 2.938 4.561 74 HZ PHE 12 HZ PHE 12 7.717 5.064 3.327 75 H ASP 13 H ASP 13 6.906 -1.449 -0.999 76 HA ASP 13 HA ASP 13 4.728 -3.375 -1.417 77 1HB ASP 13 2HB ASP 13 6.265 -2.833 -3.325 78 2HB ASP 13 1HB ASP 13 7.597 -3.500 -2.393 Start of MODEL 10 1 1H GLU 1 1HT GLU 1 -7.324 -1.155 3.691 2 2H GLU 1 2HT GLU 1 -6.056 -0.082 4.006 3 3H GLU 1 3HT GLU 1 -6.264 -0.710 2.449 4 HA GLU 1 HA GLU 1 -8.663 0.418 2.908 5 1HB GLU 1 2HB GLU 1 -7.639 1.331 5.025 6 2HB GLU 1 1HB GLU 1 -6.528 2.256 4.029 7 1HG GLU 1 2HG GLU 1 -8.417 3.473 3.055 8 2HG GLU 1 1HG GLU 1 -9.531 2.541 4.055 9 H GLU 2 H GLU 2 -5.412 0.575 1.778 10 HA GLU 2 HA GLU 2 -6.167 2.305 -0.475 11 1HB GLU 2 2HB GLU 2 -3.453 1.628 0.674 12 2HB GLU 2 1HB GLU 2 -3.677 2.526 -0.817 13 1HG GLU 2 2HG GLU 2 -3.235 4.091 0.916 14 2HG GLU 2 1HG GLU 2 -4.930 4.248 0.475 15 H SER 3 H SER 3 -3.745 -0.320 -0.082 16 HA SER 3 HA SER 3 -3.126 -2.058 -1.388 17 1HB SER 3 2HB SER 3 -4.935 -3.503 -2.280 18 2HB SER 3 1HB SER 3 -5.182 -3.032 -0.602 19 HG SER 3 HG SER 3 -6.992 -2.158 -1.185 20 H ASP 4 H ASP 4 -3.701 0.712 -2.714 21 HA ASP 4 HA ASP 4 -4.103 0.086 -5.489 22 1HB ASP 4 2HB ASP 4 -3.472 2.471 -5.870 23 2HB ASP 4 1HB ASP 4 -4.763 2.281 -4.692 24 H ASP 5 H ASP 5 -1.695 -0.505 -3.407 25 HA ASP 5 HA ASP 5 0.392 -0.566 -5.487 26 1HB ASP 5 2HB ASP 5 0.712 0.031 -2.532 27 2HB ASP 5 1HB ASP 5 2.051 -0.193 -3.660 28 H ASP 6 H ASP 6 -0.219 -1.807 -2.209 29 HA ASP 6 HA ASP 6 -0.143 -4.550 -3.091 30 1HB ASP 6 2HB ASP 6 1.565 -5.185 -1.370 31 2HB ASP 6 1HB ASP 6 2.210 -4.211 -2.684 32 H MET 7 H MET 7 -0.093 -2.469 -0.256 33 HA MET 7 HA MET 7 -2.529 -3.731 0.787 34 1HB MET 7 2HB MET 7 -0.024 -3.193 2.415 35 2HB MET 7 1HB MET 7 -1.576 -3.696 3.074 36 1HG MET 7 2HG MET 7 0.106 -5.313 1.165 37 2HG MET 7 1HG MET 7 0.033 -5.546 2.908 38 1HE MET 7 1HE MET 7 -2.909 -5.265 3.705 39 2HE MET 7 2HE MET 7 -2.065 -6.741 4.173 40 3HE MET 7 3HE MET 7 -3.650 -6.838 3.406 41 H GLY 8 H GLY 8 -2.449 -2.217 3.252 42 1HA GLY 8 2HA GLY 8 -3.491 0.301 2.310 43 2HA GLY 8 1HA GLY 8 -3.394 -0.231 3.983 44 H PHE 9 H PHE 9 -0.568 -0.369 2.035 45 HA PHE 9 HA PHE 9 0.768 1.641 3.633 46 1HB PHE 9 2HB PHE 9 1.756 -0.398 1.621 47 2HB PHE 9 1HB PHE 9 2.797 0.697 2.511 48 HD1 PHE 9 1HD PHE 9 -0.095 -1.390 3.667 49 HD2 PHE 9 2HD PHE 9 4.071 -0.586 3.916 50 HE1 PHE 9 1HE PHE 9 0.113 -3.048 5.476 51 HE2 PHE 9 2HE PHE 9 4.288 -2.234 5.728 52 HZ PHE 9 HZ PHE 9 2.307 -3.469 6.510 53 H GLY 10 H GLY 10 2.777 2.296 1.688 54 1HA GLY 10 2HA GLY 10 1.278 3.634 -0.450 55 2HA GLY 10 1HA GLY 10 2.242 4.621 0.637 56 H LEU 11 H LEU 11 2.302 2.240 -1.920 57 HA LEU 11 HA LEU 11 3.839 1.535 -3.414 58 1HB LEU 11 2HB LEU 11 4.971 4.256 -2.800 59 2HB LEU 11 1HB LEU 11 5.550 3.249 -4.111 60 1HD1 LEU 11 1HD1 LEU 11 2.438 4.327 -2.669 61 2HD1 LEU 11 2HD1 LEU 11 1.505 4.383 -4.165 62 3HD1 LEU 11 3HD1 LEU 11 2.484 5.769 -3.684 63 1HD2 LEU 11 1HD2 LEU 11 4.463 6.042 -4.682 64 2HD2 LEU 11 2HD2 LEU 11 3.558 5.480 -6.088 65 3HD2 LEU 11 3HD2 LEU 11 5.160 4.821 -5.745 66 H PHE 12 H PHE 12 4.279 0.415 -0.941 67 HA PHE 12 HA PHE 12 7.128 0.508 -0.352 68 1HB PHE 12 2HB PHE 12 4.812 -0.969 0.911 69 2HB PHE 12 1HB PHE 12 6.483 -1.198 1.416 70 HD1 PHE 12 1HD PHE 12 4.545 1.924 0.612 71 HD2 PHE 12 2HD PHE 12 6.706 -0.318 3.491 72 HE1 PHE 12 1HE PHE 12 4.347 3.790 2.193 73 HE2 PHE 12 2HE PHE 12 6.520 1.542 5.092 74 HZ PHE 12 HZ PHE 12 5.336 3.603 4.444 75 H ASP 13 H ASP 13 5.080 -1.152 -2.421 76 HA ASP 13 HA ASP 13 7.034 -3.332 -2.771 77 1HB ASP 13 2HB ASP 13 4.880 -4.123 -1.759 78 2HB ASP 13 1HB ASP 13 4.038 -3.549 -3.192 Start of MODEL 11 1 1H GLU 1 1HT GLU 1 -7.339 3.571 3.295 2 2H GLU 1 2HT GLU 1 -6.222 3.051 4.454 3 3H GLU 1 3HT GLU 1 -7.836 2.558 4.556 4 HA GLU 1 HA GLU 1 -5.923 1.051 3.520 5 1HB GLU 1 2HB GLU 1 -8.335 0.538 4.059 6 2HB GLU 1 1HB GLU 1 -8.769 1.174 2.482 7 1HG GLU 1 2HG GLU 1 -7.439 -0.579 1.408 8 2HG GLU 1 1HG GLU 1 -7.002 -1.216 2.992 9 H GLU 2 H GLU 2 -4.746 0.815 1.723 10 HA GLU 2 HA GLU 2 -5.372 2.495 -0.606 11 1HB GLU 2 2HB GLU 2 -2.691 1.723 0.545 12 2HB GLU 2 1HB GLU 2 -2.871 2.392 -1.068 13 1HG GLU 2 2HG GLU 2 -2.247 4.171 0.361 14 2HG GLU 2 1HG GLU 2 -3.945 4.401 -0.032 15 H SER 3 H SER 3 -3.108 -0.268 -0.135 16 HA SER 3 HA SER 3 -2.702 -2.126 -1.366 17 1HB SER 3 2HB SER 3 -4.668 -3.542 -1.910 18 2HB SER 3 1HB SER 3 -4.681 -2.925 -0.263 19 HG SER 3 HG SER 3 -6.691 -2.781 -1.636 20 H ASP 4 H ASP 4 -3.422 0.554 -2.880 21 HA ASP 4 HA ASP 4 -4.080 -0.388 -5.524 22 1HB ASP 4 2HB ASP 4 -3.646 1.980 -6.202 23 2HB ASP 4 1HB ASP 4 -4.826 1.832 -4.909 24 H ASP 5 H ASP 5 -1.487 -0.705 -3.660 25 HA ASP 5 HA ASP 5 0.404 -0.821 -5.920 26 1HB ASP 5 2HB ASP 5 0.996 0.063 -3.080 27 2HB ASP 5 1HB ASP 5 2.215 -0.193 -4.328 28 H ASP 6 H ASP 6 0.196 -1.784 -2.499 29 HA ASP 6 HA ASP 6 0.402 -4.581 -3.181 30 1HB ASP 6 2HB ASP 6 2.231 -4.945 -1.495 31 2HB ASP 6 1HB ASP 6 2.735 -4.066 -2.931 32 H MET 7 H MET 7 0.584 -2.465 -0.359 33 HA MET 7 HA MET 7 -1.664 -3.907 0.861 34 1HB MET 7 2HB MET 7 0.650 -2.650 2.338 35 2HB MET 7 1HB MET 7 -0.655 -3.614 3.014 36 1HG MET 7 2HG MET 7 0.174 -5.506 1.569 37 2HG MET 7 1HG MET 7 1.586 -4.519 1.240 38 1HE MET 7 1HE MET 7 1.916 -7.190 2.070 39 2HE MET 7 2HE MET 7 2.534 -7.477 3.696 40 3HE MET 7 3HE MET 7 3.447 -6.472 2.570 41 H GLY 8 H GLY 8 -2.419 -2.501 2.886 42 1HA GLY 8 2HA GLY 8 -3.405 -0.016 1.770 43 2HA GLY 8 1HA GLY 8 -3.886 -0.744 3.295 44 H PHE 9 H PHE 9 -0.557 -0.147 2.397 45 HA PHE 9 HA PHE 9 -0.221 1.631 4.663 46 1HB PHE 9 2HB PHE 9 1.706 0.136 2.888 47 2HB PHE 9 1HB PHE 9 2.219 1.248 4.142 48 HD1 PHE 9 1HD PHE 9 -0.428 -1.434 4.162 49 HD2 PHE 9 2HD PHE 9 3.222 0.031 5.775 50 HE1 PHE 9 1HE PHE 9 -0.435 -3.251 5.819 51 HE2 PHE 9 2HE PHE 9 3.220 -1.779 7.439 52 HZ PHE 9 HZ PHE 9 1.390 -3.425 7.462 53 H GLY 10 H GLY 10 1.727 1.729 1.732 54 1HA GLY 10 2HA GLY 10 0.603 3.925 0.435 55 2HA GLY 10 1HA GLY 10 1.703 4.575 1.638 56 H LEU 11 H LEU 11 1.438 2.642 -1.279 57 HA LEU 11 HA LEU 11 2.862 2.024 -2.919 58 1HB LEU 11 2HB LEU 11 4.183 4.588 -2.048 59 2HB LEU 11 1HB LEU 11 4.625 3.722 -3.505 60 1HD1 LEU 11 1HD1 LEU 11 1.353 4.515 -1.983 61 2HD1 LEU 11 2HD1 LEU 11 0.754 5.505 -3.313 62 3HD1 LEU 11 3HD1 LEU 11 1.967 6.153 -2.210 63 1HD2 LEU 11 1HD2 LEU 11 3.651 6.631 -3.681 64 2HD2 LEU 11 2HD2 LEU 11 2.670 6.258 -5.097 65 3HD2 LEU 11 3HD2 LEU 11 4.254 5.503 -4.893 66 H PHE 12 H PHE 12 3.329 0.480 -0.810 67 HA PHE 12 HA PHE 12 6.182 0.379 -0.229 68 1HB PHE 12 2HB PHE 12 3.795 -1.167 0.797 69 2HB PHE 12 1HB PHE 12 5.448 -1.590 1.224 70 HD1 PHE 12 1HD PHE 12 3.941 1.833 0.957 71 HD2 PHE 12 2HD PHE 12 5.522 -1.188 3.476 72 HE1 PHE 12 1HE PHE 12 3.881 3.396 2.848 73 HE2 PHE 12 2HE PHE 12 5.475 0.364 5.384 74 HZ PHE 12 HZ PHE 12 4.651 2.663 5.072 75 H ASP 13 H ASP 13 4.528 -0.414 -2.806 76 HA ASP 13 HA ASP 13 5.536 -3.127 -3.224 77 1HB ASP 13 2HB ASP 13 3.191 -2.514 -3.874 78 2HB ASP 13 1HB ASP 13 3.851 -1.401 -5.063 Start of MODEL 12 1 1H GLU 1 1HT GLU 1 -7.125 2.384 4.892 2 2H GLU 1 2HT GLU 1 -7.495 0.968 5.738 3 3H GLU 1 3HT GLU 1 -8.514 1.503 4.499 4 HA GLU 1 HA GLU 1 -5.774 0.418 4.244 5 1HB GLU 1 2HB GLU 1 -8.466 -0.451 3.166 6 2HB GLU 1 1HB GLU 1 -6.935 -1.232 2.792 7 1HG GLU 1 2HG GLU 1 -6.651 -1.808 5.149 8 2HG GLU 1 1HG GLU 1 -8.184 -1.024 5.525 9 H GLU 2 H GLU 2 -5.140 0.109 1.937 10 HA GLU 2 HA GLU 2 -6.052 2.317 0.216 11 1HB GLU 2 2HB GLU 2 -3.190 1.412 0.627 12 2HB GLU 2 1HB GLU 2 -3.708 2.607 -0.549 13 1HG GLU 2 2HG GLU 2 -4.111 2.934 2.416 14 2HG GLU 2 1HG GLU 2 -2.675 3.495 1.569 15 H SER 3 H SER 3 -3.699 -0.344 -0.143 16 HA SER 3 HA SER 3 -3.372 -1.961 -1.680 17 1HB SER 3 2HB SER 3 -5.339 -3.287 -2.387 18 2HB SER 3 1HB SER 3 -5.294 -2.973 -0.657 19 HG SER 3 HG SER 3 -7.376 -2.642 -1.716 20 H ASP 4 H ASP 4 -4.430 0.945 -2.643 21 HA ASP 4 HA ASP 4 -5.008 0.390 -5.416 22 1HB ASP 4 2HB ASP 4 -4.911 2.888 -5.659 23 2HB ASP 4 1HB ASP 4 -6.060 2.336 -4.449 24 H ASP 5 H ASP 5 -2.363 0.129 -3.612 25 HA ASP 5 HA ASP 5 -0.527 0.483 -5.875 26 1HB ASP 5 2HB ASP 5 -0.010 1.516 -3.070 27 2HB ASP 5 1HB ASP 5 1.191 1.462 -4.357 28 H ASP 6 H ASP 6 -0.137 -0.315 -2.434 29 HA ASP 6 HA ASP 6 0.193 -3.128 -2.891 30 1HB ASP 6 2HB ASP 6 2.468 -2.204 -3.462 31 2HB ASP 6 1HB ASP 6 2.567 -1.545 -1.836 32 H MET 7 H MET 7 -1.415 -3.493 -1.440 33 HA MET 7 HA MET 7 -2.482 -3.820 0.543 34 1HB MET 7 2HB MET 7 0.189 -3.087 1.778 35 2HB MET 7 1HB MET 7 -1.176 -3.785 2.642 36 1HG MET 7 2HG MET 7 0.307 -5.118 0.384 37 2HG MET 7 1HG MET 7 0.563 -5.437 2.097 38 1HE MET 7 1HE MET 7 0.507 -7.653 1.007 39 2HE MET 7 2HE MET 7 -0.763 -8.142 -0.114 40 3HE MET 7 3HE MET 7 -0.828 -8.657 1.572 41 H GLY 8 H GLY 8 -2.528 -2.542 2.970 42 1HA GLY 8 2HA GLY 8 -3.793 -0.050 2.335 43 2HA GLY 8 1HA GLY 8 -3.564 -0.721 3.942 44 H PHE 9 H PHE 9 -0.713 -0.572 2.153 45 HA PHE 9 HA PHE 9 0.401 1.521 3.792 46 1HB PHE 9 2HB PHE 9 1.601 -0.312 1.696 47 2HB PHE 9 1HB PHE 9 2.520 0.806 2.686 48 HD1 PHE 9 1HD PHE 9 -0.198 -1.615 3.583 49 HD2 PHE 9 2HD PHE 9 3.852 -0.428 4.076 50 HE1 PHE 9 1HE PHE 9 0.103 -3.367 5.288 51 HE2 PHE 9 2HE PHE 9 4.162 -2.167 5.787 52 HZ PHE 9 HZ PHE 9 2.286 -3.641 6.394 53 H GLY 10 H GLY 10 2.359 2.492 1.984 54 1HA GLY 10 2HA GLY 10 0.733 3.865 -0.057 55 2HA GLY 10 1HA GLY 10 1.794 4.774 1.009 56 H LEU 11 H LEU 11 1.610 2.583 -1.701 57 HA LEU 11 HA LEU 11 3.002 1.949 -3.344 58 1HB LEU 11 2HB LEU 11 4.356 4.550 -2.660 59 2HB LEU 11 1HB LEU 11 4.642 3.638 -4.130 60 1HD1 LEU 11 1HD1 LEU 11 1.804 5.058 -2.190 61 2HD1 LEU 11 2HD1 LEU 11 1.078 5.887 -3.566 62 3HD1 LEU 11 3HD1 LEU 11 2.616 6.448 -2.911 63 1HD2 LEU 11 1HD2 LEU 11 3.200 4.706 -6.141 64 2HD2 LEU 11 2HD2 LEU 11 4.258 5.708 -5.150 65 3HD2 LEU 11 3HD2 LEU 11 2.606 6.232 -5.491 66 H PHE 12 H PHE 12 3.584 0.689 -0.949 67 HA PHE 12 HA PHE 12 6.467 0.645 -0.583 68 1HB PHE 12 2HB PHE 12 4.194 -0.832 0.753 69 2HB PHE 12 1HB PHE 12 5.884 -1.172 1.106 70 HD1 PHE 12 1HD PHE 12 4.184 2.128 0.621 71 HD2 PHE 12 2HD PHE 12 6.177 -0.513 3.273 72 HE1 PHE 12 1HE PHE 12 4.184 3.880 2.342 73 HE2 PHE 12 2HE PHE 12 6.193 1.229 5.011 74 HZ PHE 12 HZ PHE 12 5.192 3.433 4.548 75 H ASP 13 H ASP 13 7.531 -1.528 -0.450 76 HA ASP 13 HA ASP 13 6.861 -3.097 -2.846 77 1HB ASP 13 2HB ASP 13 9.116 -2.004 -2.721 78 2HB ASP 13 1HB ASP 13 9.479 -2.994 -1.315 Start of MODEL 13 1 1H GLU 1 1HT GLU 1 -3.359 -4.713 1.782 2 2H GLU 1 2HT GLU 1 -2.016 -3.762 1.390 3 3H GLU 1 3HT GLU 1 -1.923 -4.873 2.663 4 HA GLU 1 HA GLU 1 -0.875 -6.079 1.075 5 1HB GLU 1 2HB GLU 1 -2.997 -7.186 1.880 6 2HB GLU 1 1HB GLU 1 -3.787 -6.616 0.419 7 1HG GLU 1 2HG GLU 1 -2.244 -7.950 -0.937 8 2HG GLU 1 1HG GLU 1 -1.450 -8.519 0.531 9 H GLU 2 H GLU 2 -2.646 -3.482 -0.035 10 HA GLU 2 HA GLU 2 -1.921 -3.951 -2.852 11 1HB GLU 2 2HB GLU 2 -4.043 -2.119 -1.707 12 2HB GLU 2 1HB GLU 2 -3.649 -2.262 -3.412 13 1HG GLU 2 2HG GLU 2 -5.611 -3.520 -3.070 14 2HG GLU 2 1HG GLU 2 -4.306 -4.685 -3.257 15 H SER 3 H SER 3 -1.977 -1.572 -0.241 16 HA SER 3 HA SER 3 -0.866 0.349 0.204 17 1HB SER 3 2HB SER 3 1.527 0.457 -0.428 18 2HB SER 3 1HB SER 3 1.066 -1.078 0.294 19 HG SER 3 HG SER 3 1.813 -1.974 -1.442 20 H ASP 4 H ASP 4 0.262 2.307 -0.671 21 HA ASP 4 HA ASP 4 -0.060 4.230 -1.829 22 1HB ASP 4 2HB ASP 4 0.783 4.199 -4.158 23 2HB ASP 4 1HB ASP 4 1.840 3.358 -3.039 24 H ASP 5 H ASP 5 -2.382 2.220 -1.770 25 HA ASP 5 HA ASP 5 -3.978 3.276 -4.001 26 1HB ASP 5 2HB ASP 5 -3.872 0.800 -3.648 27 2HB ASP 5 1HB ASP 5 -4.654 1.021 -2.090 28 H ASP 6 H ASP 6 -4.964 2.308 -0.708 29 HA ASP 6 HA ASP 6 -6.008 4.986 -0.221 30 1HB ASP 6 2HB ASP 6 -8.125 3.984 0.688 31 2HB ASP 6 1HB ASP 6 -7.931 3.815 -1.052 32 H MET 7 H MET 7 -4.217 2.418 0.847 33 HA MET 7 HA MET 7 -4.768 2.627 3.680 34 1HB MET 7 2HB MET 7 -2.503 1.177 2.276 35 2HB MET 7 1HB MET 7 -2.998 0.972 3.951 36 1HG MET 7 2HG MET 7 -5.170 0.113 3.195 37 2HG MET 7 1HG MET 7 -4.643 0.282 1.526 38 1HE MET 7 1HE MET 7 -3.002 -0.965 4.824 39 2HE MET 7 2HE MET 7 -2.774 -2.690 4.535 40 3HE MET 7 3HE MET 7 -4.396 -2.046 4.792 41 H GLY 8 H GLY 8 -2.789 2.899 5.179 42 1HA GLY 8 2HA GLY 8 -1.649 5.506 4.656 43 2HA GLY 8 1HA GLY 8 -1.465 4.560 6.126 44 H PHE 9 H PHE 9 -0.820 2.990 3.166 45 HA PHE 9 HA PHE 9 2.006 2.756 3.773 46 1HB PHE 9 2HB PHE 9 0.198 1.355 1.789 47 2HB PHE 9 1HB PHE 9 1.896 0.985 2.019 48 HD1 PHE 9 1HD PHE 9 -0.801 1.587 4.551 49 HD2 PHE 9 2HD PHE 9 1.978 -1.145 2.854 50 HE1 PHE 9 1HE PHE 9 -1.386 -0.072 6.276 51 HE2 PHE 9 2HE PHE 9 1.409 -2.806 4.577 52 HZ PHE 9 HZ PHE 9 -0.276 -2.271 6.291 53 H GLY 10 H GLY 10 3.371 2.521 1.624 54 1HA GLY 10 2HA GLY 10 2.629 4.522 -0.364 55 2HA GLY 10 1HA GLY 10 4.079 4.840 0.574 56 H LEU 11 H LEU 11 2.623 2.911 -1.914 57 HA LEU 11 HA LEU 11 3.372 1.513 -3.517 58 1HB LEU 11 2HB LEU 11 5.881 3.117 -3.065 59 2HB LEU 11 1HB LEU 11 5.665 2.019 -4.413 60 1HD1 LEU 11 1HD1 LEU 11 3.518 4.532 -2.802 61 2HD1 LEU 11 2HD1 LEU 11 3.229 5.511 -4.239 62 3HD1 LEU 11 3HD1 LEU 11 4.774 5.618 -3.396 63 1HD2 LEU 11 1HD2 LEU 11 6.288 4.948 -4.949 64 2HD2 LEU 11 2HD2 LEU 11 5.079 5.046 -6.229 65 3HD2 LEU 11 3HD2 LEU 11 6.050 3.583 -6.038 66 H PHE 12 H PHE 12 3.287 0.197 -1.145 67 HA PHE 12 HA PHE 12 5.763 -1.290 -0.774 68 1HB PHE 12 2HB PHE 12 3.105 -1.321 0.663 69 2HB PHE 12 1HB PHE 12 4.393 -2.465 1.023 70 HD1 PHE 12 1HD PHE 12 4.614 1.212 0.353 71 HD2 PHE 12 2HD PHE 12 5.065 -1.951 3.142 72 HE1 PHE 12 1HE PHE 12 5.581 2.792 1.966 73 HE2 PHE 12 2HE PHE 12 6.041 -0.386 4.773 74 HZ PHE 12 HZ PHE 12 6.299 1.993 4.186 75 H ASP 13 H ASP 13 5.533 -3.701 -0.503 76 HA ASP 13 HA ASP 13 3.832 -4.841 -2.627 77 1HB ASP 13 2HB ASP 13 6.262 -4.719 -3.234 78 2HB ASP 13 1HB ASP 13 6.620 -5.755 -1.859 Start of MODEL 14 1 1H GLU 1 1HT GLU 1 -7.761 0.971 5.675 2 2H GLU 1 2HT GLU 1 -6.594 1.991 4.997 3 3H GLU 1 3HT GLU 1 -6.115 0.640 5.897 4 HA GLU 1 HA GLU 1 -6.028 -0.552 4.061 5 1HB GLU 1 2HB GLU 1 -8.382 -1.018 4.846 6 2HB GLU 1 1HB GLU 1 -8.948 0.187 3.702 7 1HG GLU 1 2HG GLU 1 -8.071 -1.157 1.852 8 2HG GLU 1 1HG GLU 1 -7.501 -2.365 3.002 9 H GLU 2 H GLU 2 -5.281 -0.279 2.034 10 HA GLU 2 HA GLU 2 -6.072 2.112 0.518 11 1HB GLU 2 2HB GLU 2 -3.243 1.105 0.914 12 2HB GLU 2 1HB GLU 2 -3.700 2.376 -0.207 13 1HG GLU 2 2HG GLU 2 -4.156 2.542 2.765 14 2HG GLU 2 1HG GLU 2 -2.706 3.139 1.966 15 H SER 3 H SER 3 -3.839 -0.656 -0.004 16 HA SER 3 HA SER 3 -3.568 -2.125 -1.701 17 1HB SER 3 2HB SER 3 -5.605 -3.268 -2.536 18 2HB SER 3 1HB SER 3 -5.554 -3.125 -0.784 19 HG SER 3 HG SER 3 -6.981 -1.353 -0.956 20 H ASP 4 H ASP 4 -4.173 0.892 -2.390 21 HA ASP 4 HA ASP 4 -4.981 0.773 -5.151 22 1HB ASP 4 2HB ASP 4 -4.362 3.189 -5.192 23 2HB ASP 4 1HB ASP 4 -5.478 2.793 -3.893 24 H ASP 5 H ASP 5 -2.356 -0.215 -3.572 25 HA ASP 5 HA ASP 5 -0.572 0.053 -5.901 26 1HB ASP 5 2HB ASP 5 0.196 0.262 -2.973 27 2HB ASP 5 1HB ASP 5 1.348 0.182 -4.306 28 H ASP 6 H ASP 6 -0.624 -1.591 -2.748 29 HA ASP 6 HA ASP 6 -0.796 -4.199 -3.958 30 1HB ASP 6 2HB ASP 6 1.177 -5.054 -2.658 31 2HB ASP 6 1HB ASP 6 1.596 -3.945 -3.956 32 H MET 7 H MET 7 -0.055 -2.642 -0.881 33 HA MET 7 HA MET 7 -2.189 -4.186 0.428 34 1HB MET 7 2HB MET 7 0.301 -3.055 1.726 35 2HB MET 7 1HB MET 7 -0.903 -4.107 2.460 36 1HG MET 7 2HG MET 7 -0.265 -5.839 0.754 37 2HG MET 7 1HG MET 7 1.068 -4.794 0.300 38 1HE MET 7 1HE MET 7 3.568 -4.764 2.154 39 2HE MET 7 2HE MET 7 2.885 -4.433 3.747 40 3HE MET 7 3HE MET 7 2.283 -3.568 2.332 41 H GLY 8 H GLY 8 -2.401 -2.874 2.797 42 1HA GLY 8 2HA GLY 8 -3.838 -0.486 2.099 43 2HA GLY 8 1HA GLY 8 -3.641 -1.152 3.713 44 H PHE 9 H PHE 9 -0.770 -0.696 1.943 45 HA PHE 9 HA PHE 9 0.095 1.470 3.669 46 1HB PHE 9 2HB PHE 9 1.567 -0.302 1.695 47 2HB PHE 9 1HB PHE 9 2.328 0.902 2.719 48 HD1 PHE 9 1HD PHE 9 -0.226 -1.745 3.461 49 HD2 PHE 9 2HD PHE 9 3.644 -0.172 4.243 50 HE1 PHE 9 1HE PHE 9 0.103 -3.439 5.219 51 HE2 PHE 9 2HE PHE 9 3.980 -1.853 6.005 52 HZ PHE 9 HZ PHE 9 2.209 -3.493 6.494 53 H GLY 10 H GLY 10 2.100 2.496 1.886 54 1HA GLY 10 2HA GLY 10 0.478 3.687 -0.272 55 2HA GLY 10 1HA GLY 10 1.398 4.717 0.815 56 H LEU 11 H LEU 11 1.517 2.526 -1.867 57 HA LEU 11 HA LEU 11 2.992 2.220 -3.570 58 1HB LEU 11 2HB LEU 11 4.652 4.268 -2.124 59 2HB LEU 11 1HB LEU 11 5.093 3.580 -3.673 60 1HD1 LEU 11 1HD1 LEU 11 4.723 6.294 -2.622 61 2HD1 LEU 11 2HD1 LEU 11 3.524 7.117 -3.624 62 3HD1 LEU 11 3HD1 LEU 11 4.955 6.400 -4.368 63 1HD2 LEU 11 1HD2 LEU 11 2.433 4.050 -5.376 64 2HD2 LEU 11 2HD2 LEU 11 4.173 4.192 -5.621 65 3HD2 LEU 11 3HD2 LEU 11 3.142 5.614 -5.775 66 H PHE 12 H PHE 12 3.801 1.857 -0.294 67 HA PHE 12 HA PHE 12 6.260 0.443 -0.477 68 1HB PHE 12 2HB PHE 12 4.138 0.613 1.669 69 2HB PHE 12 1HB PHE 12 5.619 -0.314 1.871 70 HD1 PHE 12 1HD PHE 12 5.347 3.065 0.265 71 HD2 PHE 12 2HD PHE 12 6.559 0.803 3.659 72 HE1 PHE 12 1HE PHE 12 6.483 5.045 1.176 73 HE2 PHE 12 2HE PHE 12 7.706 2.778 4.569 74 HZ PHE 12 HZ PHE 12 7.666 4.904 3.329 75 H ASP 13 H ASP 13 6.671 -1.597 -0.983 76 HA ASP 13 HA ASP 13 4.435 -3.506 -1.201 77 1HB ASP 13 2HB ASP 13 5.570 -2.877 -3.348 78 2HB ASP 13 1HB ASP 13 7.067 -3.542 -2.710 Start of MODEL 15 1 1H GLU 1 1HT GLU 1 -6.334 3.006 4.239 2 2H GLU 1 2HT GLU 1 -6.823 1.849 5.371 3 3H GLU 1 3HT GLU 1 -7.944 2.483 4.275 4 HA GLU 1 HA GLU 1 -5.681 0.662 3.719 5 1HB GLU 1 2HB GLU 1 -7.899 -0.210 4.551 6 2HB GLU 1 1HB GLU 1 -8.644 0.458 3.109 7 1HG GLU 1 2HG GLU 1 -7.282 -1.026 1.716 8 2HG GLU 1 1HG GLU 1 -6.532 -1.693 3.165 9 H GLU 2 H GLU 2 -4.761 0.715 1.767 10 HA GLU 2 HA GLU 2 -5.951 2.416 -0.320 11 1HB GLU 2 2HB GLU 2 -3.035 1.967 0.343 12 2HB GLU 2 1HB GLU 2 -3.587 2.780 -1.111 13 1HG GLU 2 2HG GLU 2 -2.978 4.471 0.411 14 2HG GLU 2 1HG GLU 2 -4.737 4.449 0.375 15 H SER 3 H SER 3 -3.381 -0.095 -0.181 16 HA SER 3 HA SER 3 -2.867 -1.857 -1.502 17 1HB SER 3 2HB SER 3 -4.726 -3.401 -2.075 18 2HB SER 3 1HB SER 3 -4.749 -2.865 -0.399 19 HG SER 3 HG SER 3 -6.524 -2.335 -2.459 20 H ASP 4 H ASP 4 -3.829 0.826 -2.875 21 HA ASP 4 HA ASP 4 -4.472 -0.064 -5.546 22 1HB ASP 4 2HB ASP 4 -4.282 2.346 -6.145 23 2HB ASP 4 1HB ASP 4 -5.381 2.066 -4.802 24 H ASP 5 H ASP 5 -1.826 -0.289 -3.768 25 HA ASP 5 HA ASP 5 0.015 -0.123 -6.065 26 1HB ASP 5 2HB ASP 5 0.610 0.653 -3.195 27 2HB ASP 5 1HB ASP 5 1.811 0.561 -4.481 28 H ASP 6 H ASP 6 -0.054 -1.299 -2.701 29 HA ASP 6 HA ASP 6 0.412 -4.019 -3.565 30 1HB ASP 6 2HB ASP 6 2.270 -4.317 -1.906 31 2HB ASP 6 1HB ASP 6 2.683 -3.275 -3.260 32 H MET 7 H MET 7 0.293 -1.999 -0.671 33 HA MET 7 HA MET 7 -1.897 -3.623 0.413 34 1HB MET 7 2HB MET 7 0.584 -2.822 1.963 35 2HB MET 7 1HB MET 7 -0.861 -3.543 2.658 36 1HG MET 7 2HG MET 7 0.921 -4.857 0.614 37 2HG MET 7 1HG MET 7 0.962 -5.163 2.346 38 1HE MET 7 1HE MET 7 -1.857 -7.308 3.199 39 2HE MET 7 2HE MET 7 -2.558 -5.703 2.995 40 3HE MET 7 3HE MET 7 -0.941 -5.879 3.678 41 H GLY 8 H GLY 8 -2.308 -2.390 2.796 42 1HA GLY 8 2HA GLY 8 -3.381 0.177 1.994 43 2HA GLY 8 1HA GLY 8 -3.637 -0.630 3.534 44 H PHE 9 H PHE 9 -0.437 -0.179 2.270 45 HA PHE 9 HA PHE 9 0.287 1.502 4.508 46 1HB PHE 9 2HB PHE 9 1.884 0.044 2.398 47 2HB PHE 9 1HB PHE 9 2.610 1.049 3.639 48 HD1 PHE 9 1HD PHE 9 -0.142 -1.512 3.873 49 HD2 PHE 9 2HD PHE 9 3.781 -0.336 5.018 50 HE1 PHE 9 1HE PHE 9 -0.011 -3.440 5.393 51 HE2 PHE 9 2HE PHE 9 3.918 -2.258 6.544 52 HZ PHE 9 HZ PHE 9 2.022 -3.815 6.732 53 H GLY 10 H GLY 10 1.950 1.739 1.437 54 1HA GLY 10 2HA GLY 10 0.737 3.963 0.293 55 2HA GLY 10 1HA GLY 10 1.890 4.586 1.462 56 H LEU 11 H LEU 11 1.513 2.696 -1.479 57 HA LEU 11 HA LEU 11 2.854 2.157 -3.211 58 1HB LEU 11 2HB LEU 11 4.196 4.706 -2.327 59 2HB LEU 11 1HB LEU 11 4.581 3.885 -3.826 60 1HD1 LEU 11 1HD1 LEU 11 0.934 4.558 -2.613 61 2HD1 LEU 11 2HD1 LEU 11 1.035 6.165 -3.332 62 3HD1 LEU 11 3HD1 LEU 11 2.064 5.746 -1.962 63 1HD2 LEU 11 1HD2 LEU 11 3.599 6.782 -3.854 64 2HD2 LEU 11 2HD2 LEU 11 2.538 6.475 -5.228 65 3HD2 LEU 11 3HD2 LEU 11 4.128 5.711 -5.149 66 H PHE 12 H PHE 12 3.440 0.686 -0.971 67 HA PHE 12 HA PHE 12 6.320 0.551 -0.611 68 1HB PHE 12 2HB PHE 12 4.008 -1.003 0.565 69 2HB PHE 12 1HB PHE 12 5.688 -1.409 0.894 70 HD1 PHE 12 1HD PHE 12 4.156 1.999 0.701 71 HD2 PHE 12 2HD PHE 12 5.873 -1.008 3.146 72 HE1 PHE 12 1HE PHE 12 4.179 3.568 2.589 73 HE2 PHE 12 2HE PHE 12 5.913 0.550 5.051 74 HZ PHE 12 HZ PHE 12 5.062 2.845 4.774 75 H ASP 13 H ASP 13 7.286 -1.722 -0.625 76 HA ASP 13 HA ASP 13 8.112 -3.480 -1.793 77 1HB ASP 13 2HB ASP 13 5.875 -4.451 -1.235 78 2HB ASP 13 1HB ASP 13 5.269 -3.871 -2.779 Start of MODEL 16 1 1H GLU 1 1HT GLU 1 -7.665 2.754 3.617 2 2H GLU 1 2HT GLU 1 -6.745 2.429 5.000 3 3H GLU 1 3HT GLU 1 -8.138 1.526 4.681 4 HA GLU 1 HA GLU 1 -5.523 0.973 3.913 5 1HB GLU 1 2HB GLU 1 -7.402 -0.549 4.635 6 2HB GLU 1 1HB GLU 1 -8.122 -0.328 3.049 7 1HG GLU 1 2HG GLU 1 -6.155 -1.354 2.014 8 2HG GLU 1 1HG GLU 1 -5.432 -1.572 3.606 9 H GLU 2 H GLU 2 -4.424 1.099 2.049 10 HA GLU 2 HA GLU 2 -5.648 2.487 -0.204 11 1HB GLU 2 2HB GLU 2 -2.764 1.875 0.464 12 2HB GLU 2 1HB GLU 2 -3.267 2.657 -1.024 13 1HG GLU 2 2HG GLU 2 -2.537 4.363 0.438 14 2HG GLU 2 1HG GLU 2 -4.291 4.470 0.372 15 H SER 3 H SER 3 -3.179 -0.129 -0.093 16 HA SER 3 HA SER 3 -2.796 -1.936 -1.401 17 1HB SER 3 2HB SER 3 -4.728 -3.445 -1.803 18 2HB SER 3 1HB SER 3 -4.616 -2.867 -0.145 19 HG SER 3 HG SER 3 -6.449 -2.163 -2.153 20 H ASP 4 H ASP 4 -3.810 0.730 -2.777 21 HA ASP 4 HA ASP 4 -4.613 -0.238 -5.379 22 1HB ASP 4 2HB ASP 4 -4.495 2.168 -6.041 23 2HB ASP 4 1HB ASP 4 -5.536 1.882 -4.654 24 H ASP 5 H ASP 5 -1.871 -0.414 -3.772 25 HA ASP 5 HA ASP 5 -0.178 -0.218 -6.180 26 1HB ASP 5 2HB ASP 5 0.598 0.563 -3.355 27 2HB ASP 5 1HB ASP 5 1.706 0.495 -4.722 28 H ASP 6 H ASP 6 0.048 -1.396 -2.818 29 HA ASP 6 HA ASP 6 0.440 -4.121 -3.707 30 1HB ASP 6 2HB ASP 6 2.736 -3.101 -3.622 31 2HB ASP 6 1HB ASP 6 2.480 -2.776 -1.914 32 H MET 7 H MET 7 0.631 -2.017 -0.878 33 HA MET 7 HA MET 7 -1.248 -3.776 0.557 34 1HB MET 7 2HB MET 7 1.174 -2.366 1.697 35 2HB MET 7 1HB MET 7 -0.054 -3.182 2.645 36 1HG MET 7 2HG MET 7 1.468 -4.663 0.537 37 2HG MET 7 1HG MET 7 2.168 -4.390 2.126 38 1HE MET 7 1HE MET 7 -1.355 -7.225 1.160 39 2HE MET 7 2HE MET 7 -0.351 -6.383 -0.020 40 3HE MET 7 3HE MET 7 -1.570 -5.494 0.894 41 H GLY 8 H GLY 8 -2.047 -2.560 2.625 42 1HA GLY 8 2HA GLY 8 -3.293 -0.100 1.706 43 2HA GLY 8 1HA GLY 8 -3.678 -0.984 3.177 44 H PHE 9 H PHE 9 -0.398 -0.202 2.381 45 HA PHE 9 HA PHE 9 -0.132 1.442 4.738 46 1HB PHE 9 2HB PHE 9 1.845 0.217 2.818 47 2HB PHE 9 1HB PHE 9 2.318 1.249 4.157 48 HD1 PHE 9 1HD PHE 9 -0.216 -1.535 4.045 49 HD2 PHE 9 2HD PHE 9 3.466 -0.088 5.606 50 HE1 PHE 9 1HE PHE 9 -0.086 -3.484 5.537 51 HE2 PHE 9 2HE PHE 9 3.599 -2.031 7.105 52 HZ PHE 9 HZ PHE 9 1.822 -3.734 7.071 53 H GLY 10 H GLY 10 1.427 1.775 1.570 54 1HA GLY 10 2HA GLY 10 0.265 4.086 0.630 55 2HA GLY 10 1HA GLY 10 1.484 4.640 1.766 56 H LEU 11 H LEU 11 0.928 2.916 -1.244 57 HA LEU 11 HA LEU 11 2.171 2.453 -3.069 58 1HB LEU 11 2HB LEU 11 3.622 4.911 -2.101 59 2HB LEU 11 1HB LEU 11 3.919 4.170 -3.661 60 1HD1 LEU 11 1HD1 LEU 11 1.305 5.304 -1.505 61 2HD1 LEU 11 2HD1 LEU 11 0.045 5.279 -2.739 62 3HD1 LEU 11 3HD1 LEU 11 0.984 6.747 -2.467 63 1HD2 LEU 11 1HD2 LEU 11 3.018 7.086 -3.471 64 2HD2 LEU 11 2HD2 LEU 11 1.887 6.895 -4.810 65 3HD2 LEU 11 3HD2 LEU 11 3.455 6.086 -4.854 66 H PHE 12 H PHE 12 2.822 0.885 -0.886 67 HA PHE 12 HA PHE 12 5.706 0.630 -0.695 68 1HB PHE 12 2HB PHE 12 3.397 -0.881 0.535 69 2HB PHE 12 1HB PHE 12 5.070 -1.382 0.750 70 HD1 PHE 12 1HD PHE 12 3.711 2.105 0.797 71 HD2 PHE 12 2HD PHE 12 5.386 -1.102 3.006 72 HE1 PHE 12 1HE PHE 12 3.916 3.577 2.752 73 HE2 PHE 12 2HE PHE 12 5.609 0.357 4.974 74 HZ PHE 12 HZ PHE 12 4.871 2.703 4.850 75 H ASP 13 H ASP 13 6.577 -1.688 -0.852 76 HA ASP 13 HA ASP 13 5.685 -2.865 -3.403 77 1HB ASP 13 2HB ASP 13 7.974 -1.840 -3.377 78 2HB ASP 13 1HB ASP 13 8.442 -3.002 -2.145 Start of MODEL 17 1 1H GLU 1 1HT GLU 1 -5.263 0.254 4.040 2 2H GLU 1 2HT GLU 1 -5.628 -0.386 2.517 3 3H GLU 1 3HT GLU 1 -6.696 -0.616 3.809 4 HA GLU 1 HA GLU 1 -7.797 1.166 3.162 5 1HB GLU 1 2HB GLU 1 -6.276 2.065 4.965 6 2HB GLU 1 1HB GLU 1 -5.205 2.645 3.699 7 1HG GLU 1 2HG GLU 1 -6.984 4.108 2.865 8 2HG GLU 1 1HG GLU 1 -8.056 3.525 4.136 9 H GLU 2 H GLU 2 -4.555 1.153 1.739 10 HA GLU 2 HA GLU 2 -5.530 2.477 -0.675 11 1HB GLU 2 2HB GLU 2 -2.737 1.797 0.257 12 2HB GLU 2 1HB GLU 2 -3.088 2.501 -1.312 13 1HG GLU 2 2HG GLU 2 -2.405 4.273 0.081 14 2HG GLU 2 1HG GLU 2 -4.147 4.432 -0.102 15 H SER 3 H SER 3 -3.240 -0.248 -0.156 16 HA SER 3 HA SER 3 -2.838 -2.164 -1.290 17 1HB SER 3 2HB SER 3 -4.809 -3.577 -1.824 18 2HB SER 3 1HB SER 3 -4.853 -2.891 -0.205 19 HG SER 3 HG SER 3 -6.287 -2.020 -2.488 20 H ASP 4 H ASP 4 -3.495 0.459 -2.942 21 HA ASP 4 HA ASP 4 -4.080 -0.622 -5.555 22 1HB ASP 4 2HB ASP 4 -3.669 1.703 -6.351 23 2HB ASP 4 1HB ASP 4 -4.860 1.623 -5.062 24 H ASP 5 H ASP 5 -1.548 -0.877 -3.619 25 HA ASP 5 HA ASP 5 0.406 -1.050 -5.821 26 1HB ASP 5 2HB ASP 5 0.927 -0.062 -3.003 27 2HB ASP 5 1HB ASP 5 2.175 -0.356 -4.212 28 H ASP 6 H ASP 6 0.127 -1.912 -2.371 29 HA ASP 6 HA ASP 6 0.426 -4.725 -2.985 30 1HB ASP 6 2HB ASP 6 2.179 -5.001 -1.210 31 2HB ASP 6 1HB ASP 6 2.726 -4.121 -2.629 32 H MET 7 H MET 7 0.320 -2.469 -0.274 33 HA MET 7 HA MET 7 -1.996 -3.886 0.851 34 1HB MET 7 2HB MET 7 0.463 -3.008 2.383 35 2HB MET 7 1HB MET 7 -1.039 -3.537 3.121 36 1HG MET 7 2HG MET 7 0.401 -5.332 1.214 37 2HG MET 7 1HG MET 7 0.948 -5.189 2.878 38 1HE MET 7 1HE MET 7 -2.805 -5.475 1.249 39 2HE MET 7 2HE MET 7 -2.962 -7.219 1.469 40 3HE MET 7 3HE MET 7 -1.696 -6.573 0.424 41 H GLY 8 H GLY 8 -2.561 -2.429 3.017 42 1HA GLY 8 2HA GLY 8 -3.456 0.092 1.916 43 2HA GLY 8 1HA GLY 8 -3.860 -0.564 3.494 44 H PHE 9 H PHE 9 -0.560 -0.309 2.431 45 HA PHE 9 HA PHE 9 0.066 1.515 4.580 46 1HB PHE 9 2HB PHE 9 1.741 -0.136 2.691 47 2HB PHE 9 1HB PHE 9 2.429 0.960 3.874 48 HD1 PHE 9 1HD PHE 9 -0.401 -1.499 4.200 49 HD2 PHE 9 2HD PHE 9 3.500 -0.328 5.419 50 HE1 PHE 9 1HE PHE 9 -0.398 -3.286 5.890 51 HE2 PHE 9 2HE PHE 9 3.510 -2.109 7.114 52 HZ PHE 9 HZ PHE 9 1.560 -3.592 7.351 53 H GLY 10 H GLY 10 1.957 1.526 1.639 54 1HA GLY 10 2HA GLY 10 0.839 3.706 0.291 55 2HA GLY 10 1HA GLY 10 1.968 4.357 1.466 56 H LEU 11 H LEU 11 1.631 2.324 -1.379 57 HA LEU 11 HA LEU 11 3.017 1.635 -3.022 58 1HB LEU 11 2HB LEU 11 4.403 4.195 -2.242 59 2HB LEU 11 1HB LEU 11 4.818 3.273 -3.674 60 1HD1 LEU 11 1HD1 LEU 11 1.247 4.101 -2.506 61 2HD1 LEU 11 2HD1 LEU 11 1.222 5.557 -3.500 62 3HD1 LEU 11 3HD1 LEU 11 2.301 5.458 -2.108 63 1HD2 LEU 11 1HD2 LEU 11 3.941 6.178 -3.922 64 2HD2 LEU 11 2HD2 LEU 11 2.894 5.833 -5.299 65 3HD2 LEU 11 3HD2 LEU 11 4.450 5.013 -5.143 66 H PHE 12 H PHE 12 3.472 0.186 -0.811 67 HA PHE 12 HA PHE 12 6.330 0.021 -0.281 68 1HB PHE 12 2HB PHE 12 3.926 -1.438 0.837 69 2HB PHE 12 1HB PHE 12 5.581 -1.857 1.269 70 HD1 PHE 12 1HD PHE 12 4.026 1.536 0.878 71 HD2 PHE 12 2HD PHE 12 5.753 -1.329 3.481 72 HE1 PHE 12 1HE PHE 12 3.995 3.187 2.693 73 HE2 PHE 12 2HE PHE 12 5.737 0.311 5.314 74 HZ PHE 12 HZ PHE 12 4.854 2.577 4.922 75 H ASP 13 H ASP 13 4.622 -0.831 -2.803 76 HA ASP 13 HA ASP 13 5.550 -3.586 -3.121 77 1HB ASP 13 2HB ASP 13 3.214 -2.936 -3.767 78 2HB ASP 13 1HB ASP 13 3.888 -1.891 -5.009 Start of MODEL 18 1 1H GLU 1 1HT GLU 1 -7.924 0.998 5.319 2 2H GLU 1 2HT GLU 1 -8.205 2.064 4.037 3 3H GLU 1 3HT GLU 1 -6.789 2.199 4.952 4 HA GLU 1 HA GLU 1 -5.751 0.507 3.921 5 1HB GLU 1 2HB GLU 1 -7.555 -1.039 4.773 6 2HB GLU 1 1HB GLU 1 -8.463 -0.704 3.308 7 1HG GLU 1 2HG GLU 1 -6.660 -1.680 1.968 8 2HG GLU 1 1HG GLU 1 -5.749 -2.013 3.439 9 H GLU 2 H GLU 2 -4.856 0.930 2.015 10 HA GLU 2 HA GLU 2 -6.429 2.288 -0.045 11 1HB GLU 2 2HB GLU 2 -3.437 2.051 0.344 12 2HB GLU 2 1HB GLU 2 -4.193 2.881 -1.005 13 1HG GLU 2 2HG GLU 2 -3.557 4.546 0.534 14 2HG GLU 2 1HG GLU 2 -5.303 4.390 0.670 15 H SER 3 H SER 3 -3.706 -0.043 -0.073 16 HA SER 3 HA SER 3 -3.141 -1.778 -1.401 17 1HB SER 3 2HB SER 3 -4.923 -3.407 -1.957 18 2HB SER 3 1HB SER 3 -4.951 -2.878 -0.280 19 HG SER 3 HG SER 3 -7.003 -2.927 -1.660 20 H ASP 4 H ASP 4 -4.513 0.833 -2.765 21 HA ASP 4 HA ASP 4 -4.917 -0.181 -5.441 22 1HB ASP 4 2HB ASP 4 -5.191 2.230 -6.050 23 2HB ASP 4 1HB ASP 4 -6.277 1.704 -4.772 24 H ASP 5 H ASP 5 -2.326 0.113 -3.610 25 HA ASP 5 HA ASP 5 -0.503 0.523 -5.876 26 1HB ASP 5 2HB ASP 5 -0.163 1.796 -3.144 27 2HB ASP 5 1HB ASP 5 1.050 1.812 -4.422 28 H ASP 6 H ASP 6 -0.155 -0.050 -2.373 29 HA ASP 6 HA ASP 6 0.594 -2.798 -2.697 30 1HB ASP 6 2HB ASP 6 2.738 -1.587 -3.220 31 2HB ASP 6 1HB ASP 6 2.673 -0.858 -1.621 32 H MET 7 H MET 7 -1.216 -3.072 -1.379 33 HA MET 7 HA MET 7 -2.364 -3.440 0.548 34 1HB MET 7 2HB MET 7 0.273 -2.798 1.891 35 2HB MET 7 1HB MET 7 -1.136 -3.481 2.696 36 1HG MET 7 2HG MET 7 0.385 -4.795 0.453 37 2HG MET 7 1HG MET 7 0.576 -5.165 2.163 38 1HE MET 7 1HE MET 7 -0.609 -8.222 1.694 39 2HE MET 7 2HE MET 7 0.477 -7.270 0.681 40 3HE MET 7 3HE MET 7 -0.988 -7.970 -0.009 41 H GLY 8 H GLY 8 -2.523 -2.271 2.994 42 1HA GLY 8 2HA GLY 8 -3.597 0.339 2.366 43 2HA GLY 8 1HA GLY 8 -3.694 -0.489 3.914 44 H PHE 9 H PHE 9 -0.618 -0.215 2.410 45 HA PHE 9 HA PHE 9 0.374 1.484 4.522 46 1HB PHE 9 2HB PHE 9 1.720 -0.085 2.316 47 2HB PHE 9 1HB PHE 9 2.589 0.876 3.497 48 HD1 PHE 9 1HD PHE 9 -0.273 -1.541 3.910 49 HD2 PHE 9 2HD PHE 9 3.761 -0.556 4.826 50 HE1 PHE 9 1HE PHE 9 -0.149 -3.472 5.426 51 HE2 PHE 9 2HE PHE 9 3.891 -2.482 6.347 52 HZ PHE 9 HZ PHE 9 1.934 -3.945 6.648 53 H GLY 10 H GLY 10 2.036 1.683 1.492 54 1HA GLY 10 2HA GLY 10 0.770 3.866 0.278 55 2HA GLY 10 1HA GLY 10 1.935 4.511 1.424 56 H LEU 11 H LEU 11 1.539 2.507 -1.449 57 HA LEU 11 HA LEU 11 2.894 1.867 -3.143 58 1HB LEU 11 2HB LEU 11 4.096 4.557 -2.511 59 2HB LEU 11 1HB LEU 11 4.478 3.640 -3.955 60 1HD1 LEU 11 1HD1 LEU 11 1.548 4.548 -2.044 61 2HD1 LEU 11 2HD1 LEU 11 0.478 4.885 -3.404 62 3HD1 LEU 11 3HD1 LEU 11 1.612 6.116 -2.850 63 1HD2 LEU 11 1HD2 LEU 11 3.296 6.470 -4.229 64 2HD2 LEU 11 2HD2 LEU 11 2.245 5.927 -5.536 65 3HD2 LEU 11 3HD2 LEU 11 3.888 5.294 -5.400 66 H PHE 12 H PHE 12 3.620 0.345 -1.212 67 HA PHE 12 HA PHE 12 6.488 0.538 -0.692 68 1HB PHE 12 2HB PHE 12 4.317 -1.267 0.395 69 2HB PHE 12 1HB PHE 12 6.021 -1.470 0.788 70 HD1 PHE 12 1HD PHE 12 4.146 1.749 0.514 71 HD2 PHE 12 2HD PHE 12 6.025 -1.070 3.056 72 HE1 PHE 12 1HE PHE 12 3.913 3.311 2.391 73 HE2 PHE 12 2HE PHE 12 5.809 0.481 4.955 74 HZ PHE 12 HZ PHE 12 4.749 2.679 4.624 75 H ASP 13 H ASP 13 7.643 -1.662 -0.711 76 HA ASP 13 HA ASP 13 7.201 -2.900 -3.341 77 1HB ASP 13 2HB ASP 13 9.401 -1.778 -2.902 78 2HB ASP 13 1HB ASP 13 9.698 -2.943 -1.620 Start of MODEL 19 1 1H GLU 1 1HT GLU 1 -5.556 -0.446 2.544 2 2H GLU 1 2HT GLU 1 -6.560 -0.994 3.789 3 3H GLU 1 3HT GLU 1 -5.419 0.215 4.095 4 HA GLU 1 HA GLU 1 -8.078 0.465 3.184 5 1HB GLU 1 2HB GLU 1 -6.844 1.713 4.998 6 2HB GLU 1 1HB GLU 1 -5.953 2.554 3.741 7 1HG GLU 1 2HG GLU 1 -8.041 3.521 2.906 8 2HG GLU 1 1HG GLU 1 -8.935 2.674 4.166 9 H GLU 2 H GLU 2 -4.956 0.971 1.681 10 HA GLU 2 HA GLU 2 -6.172 2.220 -0.671 11 1HB GLU 2 2HB GLU 2 -3.273 1.888 0.132 12 2HB GLU 2 1HB GLU 2 -3.802 2.632 -1.368 13 1HG GLU 2 2HG GLU 2 -3.276 4.391 0.114 14 2HG GLU 2 1HG GLU 2 -5.031 4.329 0.016 15 H SER 3 H SER 3 -3.570 -0.194 -0.178 16 HA SER 3 HA SER 3 -2.932 -2.056 -1.282 17 1HB SER 3 2HB SER 3 -4.703 -3.675 -1.898 18 2HB SER 3 1HB SER 3 -4.897 -3.000 -0.285 19 HG SER 3 HG SER 3 -6.812 -2.438 -0.913 20 H ASP 4 H ASP 4 -4.001 0.470 -2.999 21 HA ASP 4 HA ASP 4 -4.170 -0.752 -5.614 22 1HB ASP 4 2HB ASP 4 -4.245 1.610 -6.440 23 2HB ASP 4 1HB ASP 4 -5.489 1.245 -5.254 24 H ASP 5 H ASP 5 -1.782 -0.437 -3.537 25 HA ASP 5 HA ASP 5 0.299 -0.298 -5.605 26 1HB ASP 5 2HB ASP 5 0.404 1.183 -2.959 27 2HB ASP 5 1HB ASP 5 1.751 1.035 -4.084 28 H ASP 6 H ASP 6 0.281 -0.565 -2.053 29 HA ASP 6 HA ASP 6 0.891 -3.371 -2.065 30 1HB ASP 6 2HB ASP 6 3.141 -2.299 -2.443 31 2HB ASP 6 1HB ASP 6 2.945 -1.441 -0.922 32 H MET 7 H MET 7 -1.092 -3.392 -0.957 33 HA MET 7 HA MET 7 -2.466 -3.517 0.849 34 1HB MET 7 2HB MET 7 0.054 -2.961 2.433 35 2HB MET 7 1HB MET 7 -1.483 -3.472 3.122 36 1HG MET 7 2HG MET 7 0.160 -5.073 1.168 37 2HG MET 7 1HG MET 7 0.135 -5.313 2.912 38 1HE MET 7 1HE MET 7 0.020 -7.560 1.863 39 2HE MET 7 2HE MET 7 -1.187 -8.036 0.668 40 3HE MET 7 3HE MET 7 -1.447 -8.395 2.376 41 H GLY 8 H GLY 8 -2.646 -2.091 3.232 42 1HA GLY 8 2HA GLY 8 -3.527 0.492 2.267 43 2HA GLY 8 1HA GLY 8 -3.751 -0.153 3.887 44 H PHE 9 H PHE 9 -0.604 -0.209 2.491 45 HA PHE 9 HA PHE 9 0.417 1.617 4.481 46 1HB PHE 9 2HB PHE 9 1.735 -0.223 2.475 47 2HB PHE 9 1HB PHE 9 2.624 0.794 3.594 48 HD1 PHE 9 1HD PHE 9 -0.391 -1.399 4.126 49 HD2 PHE 9 2HD PHE 9 3.670 -0.575 5.087 50 HE1 PHE 9 1HE PHE 9 -0.431 -3.185 5.817 51 HE2 PHE 9 2HE PHE 9 3.636 -2.355 6.782 52 HZ PHE 9 HZ PHE 9 1.583 -3.664 7.148 53 H GLY 10 H GLY 10 2.310 1.521 1.615 54 1HA GLY 10 2HA GLY 10 1.179 3.615 0.113 55 2HA GLY 10 1HA GLY 10 2.292 4.317 1.275 56 H LEU 11 H LEU 11 1.986 2.169 -1.485 57 HA LEU 11 HA LEU 11 3.402 1.360 -3.048 58 1HB LEU 11 2HB LEU 11 4.735 3.996 -2.456 59 2HB LEU 11 1HB LEU 11 5.164 2.984 -3.821 60 1HD1 LEU 11 1HD1 LEU 11 2.171 4.170 -2.185 61 2HD1 LEU 11 2HD1 LEU 11 1.216 4.465 -3.638 62 3HD1 LEU 11 3HD1 LEU 11 2.366 5.679 -3.077 63 1HD2 LEU 11 1HD2 LEU 11 4.187 5.866 -4.309 64 2HD2 LEU 11 2HD2 LEU 11 3.207 5.324 -5.670 65 3HD2 LEU 11 3HD2 LEU 11 4.793 4.603 -5.378 66 H PHE 12 H PHE 12 3.894 -0.120 -1.020 67 HA PHE 12 HA PHE 12 6.733 -0.098 -0.329 68 1HB PHE 12 2HB PHE 12 4.370 -1.667 0.724 69 2HB PHE 12 1HB PHE 12 6.028 -1.977 1.227 70 HD1 PHE 12 1HD PHE 12 4.330 1.323 0.693 71 HD2 PHE 12 2HD PHE 12 6.043 -1.411 3.440 72 HE1 PHE 12 1HE PHE 12 4.133 3.006 2.468 73 HE2 PHE 12 2HE PHE 12 5.858 0.261 5.237 74 HZ PHE 12 HZ PHE 12 4.900 2.477 4.752 75 H ASP 13 H ASP 13 4.995 -1.163 -2.828 76 HA ASP 13 HA ASP 13 6.241 -3.800 -3.094 77 1HB ASP 13 2HB ASP 13 3.804 -3.498 -3.603 78 2HB ASP 13 1HB ASP 13 4.249 -2.433 -4.927 Start of MODEL 20 1 1H GLU 1 1HT GLU 1 -8.095 1.437 4.982 2 2H GLU 1 2HT GLU 1 -7.958 2.599 3.761 3 3H GLU 1 3HT GLU 1 -6.632 2.256 4.754 4 HA GLU 1 HA GLU 1 -6.041 0.435 3.623 5 1HB GLU 1 2HB GLU 1 -8.187 -0.626 4.421 6 2HB GLU 1 1HB GLU 1 -8.965 -0.030 2.965 7 1HG GLU 1 2HG GLU 1 -7.453 -1.393 1.602 8 2HG GLU 1 1HG GLU 1 -6.674 -1.990 3.067 9 H GLU 2 H GLU 2 -5.048 0.665 1.731 10 HA GLU 2 HA GLU 2 -6.367 2.210 -0.401 11 1HB GLU 2 2HB GLU 2 -3.436 2.032 0.316 12 2HB GLU 2 1HB GLU 2 -4.037 2.801 -1.142 13 1HG GLU 2 2HG GLU 2 -3.607 4.525 0.411 14 2HG GLU 2 1HG GLU 2 -5.355 4.352 0.323 15 H SER 3 H SER 3 -3.585 -0.059 -0.194 16 HA SER 3 HA SER 3 -2.886 -1.773 -1.491 17 1HB SER 3 2HB SER 3 -4.588 -3.465 -2.129 18 2HB SER 3 1HB SER 3 -4.715 -2.941 -0.454 19 HG SER 3 HG SER 3 -6.279 -1.901 -2.579 20 H ASP 4 H ASP 4 -3.944 0.833 -2.877 21 HA ASP 4 HA ASP 4 -4.498 -0.036 -5.569 22 1HB ASP 4 2HB ASP 4 -4.332 2.380 -6.139 23 2HB ASP 4 1HB ASP 4 -5.442 2.078 -4.811 24 H ASP 5 H ASP 5 -1.873 -0.178 -3.720 25 HA ASP 5 HA ASP 5 0.014 0.006 -5.977 26 1HB ASP 5 2HB ASP 5 0.500 0.795 -3.090 27 2HB ASP 5 1HB ASP 5 1.754 0.711 -4.328 28 H ASP 6 H ASP 6 -0.146 -1.175 -2.621 29 HA ASP 6 HA ASP 6 0.377 -3.891 -3.448 30 1HB ASP 6 2HB ASP 6 2.221 -4.156 -1.771 31 2HB ASP 6 1HB ASP 6 2.638 -3.113 -3.124 32 H MET 7 H MET 7 0.199 -1.826 -0.596 33 HA MET 7 HA MET 7 -1.995 -3.439 0.495 34 1HB MET 7 2HB MET 7 0.464 -2.601 2.064 35 2HB MET 7 1HB MET 7 -0.982 -3.325 2.751 36 1HG MET 7 2HG MET 7 0.833 -4.652 0.746 37 2HG MET 7 1HG MET 7 0.863 -4.928 2.484 38 1HE MET 7 1HE MET 7 -1.225 -5.361 3.745 39 2HE MET 7 2HE MET 7 -1.630 -7.057 3.487 40 3HE MET 7 3HE MET 7 -2.783 -5.799 3.043 41 H GLY 8 H GLY 8 -2.373 -2.122 2.880 42 1HA GLY 8 2HA GLY 8 -3.458 0.418 1.990 43 2HA GLY 8 1HA GLY 8 -3.707 -0.335 3.558 44 H PHE 9 H PHE 9 -0.511 -0.003 2.297 45 HA PHE 9 HA PHE 9 0.226 1.814 4.430 46 1HB PHE 9 2HB PHE 9 1.825 0.121 2.501 47 2HB PHE 9 1HB PHE 9 2.544 1.168 3.710 48 HD1 PHE 9 1HD PHE 9 -0.321 -1.272 3.936 49 HD2 PHE 9 2HD PHE 9 3.559 -0.146 5.262 50 HE1 PHE 9 1HE PHE 9 -0.355 -3.101 5.578 51 HE2 PHE 9 2HE PHE 9 3.531 -1.969 6.910 52 HZ PHE 9 HZ PHE 9 1.572 -3.451 7.070 53 H GLY 10 H GLY 10 2.189 1.805 1.570 54 1HA GLY 10 2HA GLY 10 1.023 3.950 0.148 55 2HA GLY 10 1HA GLY 10 2.189 4.600 1.290 56 H LEU 11 H LEU 11 1.750 2.533 -1.511 57 HA LEU 11 HA LEU 11 3.040 2.065 -3.305 58 1HB LEU 11 2HB LEU 11 5.001 3.924 -2.000 59 2HB LEU 11 1HB LEU 11 5.302 3.160 -3.548 60 1HD1 LEU 11 1HD1 LEU 11 4.794 6.364 -2.631 61 2HD1 LEU 11 2HD1 LEU 11 4.371 6.661 -4.317 62 3HD1 LEU 11 3HD1 LEU 11 5.742 5.625 -3.922 63 1HD2 LEU 11 1HD2 LEU 11 3.992 3.510 -5.366 64 2HD2 LEU 11 2HD2 LEU 11 3.630 5.206 -5.681 65 3HD2 LEU 11 3HD2 LEU 11 2.371 4.138 -5.062 66 H PHE 12 H PHE 12 5.314 2.236 -0.585 67 HA PHE 12 HA PHE 12 7.074 0.840 -0.036 68 1HB PHE 12 2HB PHE 12 4.557 -0.752 0.424 69 2HB PHE 12 1HB PHE 12 6.125 -1.242 1.053 70 HD1 PHE 12 1HD PHE 12 4.389 2.095 0.942 71 HD2 PHE 12 2HD PHE 12 6.136 -0.958 3.300 72 HE1 PHE 12 1HE PHE 12 4.045 3.466 2.945 73 HE2 PHE 12 2HE PHE 12 5.804 0.398 5.325 74 HZ PHE 12 HZ PHE 12 4.753 2.619 5.149 75 H ASP 13 H ASP 13 5.018 -1.711 -1.335 76 HA ASP 13 HA ASP 13 7.289 -2.682 -2.935 77 1HB ASP 13 2HB ASP 13 6.385 -4.196 -1.150 78 2HB ASP 13 1HB ASP 13 4.847 -4.220 -2.000
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