NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
538158 | 2lqy | 18335 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 HIS 1 H HIS 1 -6.860 -12.388 -3.256 2 HA HIS 1 HA HIS 1 -7.066 -14.513 -5.101 3 HB2 HIS 1 1HB HIS 1 -6.741 -11.809 -6.341 4 HB3 HIS 1 2HB HIS 1 -5.855 -13.179 -7.039 5 HD1 HIS 1 1HD HIS 1 -9.535 -12.418 -6.134 6 HD2 HIS 1 2HD HIS 1 -7.165 -14.518 -8.783 7 HE1 HIS 1 1HE HIS 1 -11.121 -13.420 -7.866 8 HE2 HIS 1 2HE HIS 1 -9.618 -14.704 -9.481 9 H GLY 2 H GLY 2 -4.786 -11.707 -4.872 10 HA2 GLY 2 1HA GLY 2 -2.863 -12.938 -3.228 11 HA3 GLY 2 2HA GLY 2 -2.390 -13.172 -4.929 12 H LEU 3 H LEU 3 -1.931 -11.432 -6.240 13 HA LEU 3 HA LEU 3 -0.721 -9.190 -5.086 14 HB2 LEU 3 1HB LEU 3 -0.323 -8.387 -7.290 15 HB3 LEU 3 2HB LEU 3 -0.079 -10.139 -7.258 16 HG LEU 3 HG LEU 3 -2.752 -9.064 -8.112 17 HD11 LEU 3 1HD1 LEU 3 -1.913 -8.836 -10.432 18 HD12 LEU 3 2HD1 LEU 3 -1.131 -7.679 -9.329 19 HD13 LEU 3 3HD1 LEU 3 -0.257 -9.139 -9.854 20 HD21 LEU 3 3HD2 LEU 3 -1.051 -11.407 -9.056 21 HD22 LEU 3 1HD2 LEU 3 -2.401 -11.506 -7.899 22 HD23 LEU 3 2HD2 LEU 3 -2.708 -11.032 -9.586 23 H ALA 4 H ALA 4 -3.962 -9.439 -6.607 24 HA ALA 4 HA ALA 4 -4.779 -6.825 -6.564 25 HB1 ALA 4 1HB ALA 4 -6.024 -8.745 -7.509 26 HB2 ALA 4 2HB ALA 4 -6.413 -9.292 -5.860 27 HB3 ALA 4 3HB ALA 4 -7.048 -7.739 -6.456 28 H SER 5 H SER 5 -4.164 -8.868 -3.823 29 HA SER 5 HA SER 5 -5.443 -7.007 -1.919 30 HB2 SER 5 1HB SER 5 -6.002 -9.523 -1.924 31 HB3 SER 5 2HB SER 5 -4.350 -9.764 -1.305 32 HG SER 5 HG SER 5 -5.854 -9.519 0.457 33 H THR 6 H THR 6 -2.279 -8.483 -2.895 34 HA THR 6 HA THR 6 -0.614 -7.527 -0.972 35 HB THR 6 HB THR 6 -0.118 -7.534 -3.968 36 HG1 THR 6 1HG THR 6 0.641 -9.770 -3.402 37 HG21 THR 6 3HG2 THR 6 1.738 -6.515 -2.691 38 HG22 THR 6 1HG2 THR 6 2.206 -8.092 -3.372 39 HG23 THR 6 2HG2 THR 6 1.805 -7.953 -1.643 40 H LEU 7 H LEU 7 -2.293 -5.604 -3.449 41 HA LEU 7 HA LEU 7 -0.895 -3.152 -2.693 42 HB2 LEU 7 1HB LEU 7 -3.144 -3.762 -4.635 43 HB3 LEU 7 2HB LEU 7 -2.431 -2.155 -4.394 44 HG LEU 7 HG LEU 7 -0.382 -4.181 -4.861 45 HD11 LEU 7 1HD1 LEU 7 -0.942 -4.612 -7.235 46 HD12 LEU 7 2HD1 LEU 7 -2.496 -3.774 -7.014 47 HD13 LEU 7 3HD1 LEU 7 -2.170 -5.288 -6.138 48 HD21 LEU 7 3HD2 LEU 7 -1.204 -1.679 -6.390 49 HD22 LEU 7 1HD2 LEU 7 -0.047 -1.737 -5.039 50 HD23 LEU 7 2HD2 LEU 7 0.332 -2.559 -6.572 51 H THR 8 H THR 8 -3.263 -4.899 -1.146 52 HA THR 8 HA THR 8 -4.778 -2.570 -0.207 53 HB THR 8 HB THR 8 -5.144 -5.562 0.207 54 HG1 THR 8 1HG THR 8 -6.878 -5.177 -1.416 55 HG21 THR 8 3HG2 THR 8 -6.318 -4.250 1.944 56 HG22 THR 8 1HG2 THR 8 -7.465 -5.024 0.824 57 HG23 THR 8 2HG2 THR 8 -7.112 -3.286 0.675 58 H ARG 9 H ARG 9 -2.088 -4.562 0.664 59 HA ARG 9 HA ARG 9 -2.251 -3.755 3.492 60 HB2 ARG 9 2HB ARG 9 -1.917 -6.164 2.767 61 HB3 ARG 9 1HB ARG 9 -0.307 -5.677 2.188 62 HG2 ARG 9 1HG ARG 9 0.292 -4.892 4.435 63 HG3 ARG 9 2HG ARG 9 -1.336 -5.290 5.029 64 HD2 ARG 9 1HD ARG 9 -0.345 -7.633 3.757 65 HD3 ARG 9 2HD ARG 9 0.977 -7.008 4.772 66 HE ARG 9 HE ARG 9 -1.532 -8.136 5.634 67 HH11 ARG 9 2HH2 ARG 9 0.900 -5.814 6.702 68 HH12 ARG 9 1HH2 ARG 9 0.514 -6.022 8.378 69 HH21 ARG 9 2HH1 ARG 9 -1.992 -8.356 7.833 70 HH22 ARG 9 1HH1 ARG 9 -1.100 -7.435 8.994 71 H TRP 10 H TRP 10 0.425 -3.943 0.951 72 HA TRP 10 HA TRP 10 2.057 -2.084 2.107 73 HB2 TRP 10 2HB TRP 10 3.191 -2.961 0.430 74 HB3 TRP 10 1HB TRP 10 1.714 -3.381 -0.447 75 HD1 TRP 10 HD TRP 10 1.126 -2.029 -2.515 76 HE1 TRP 10 1HE TRP 10 2.064 0.016 -3.693 77 HE3 TRP 10 3HE TRP 10 4.579 -0.724 0.925 78 HZ2 TRP 10 2HZ TRP 10 4.066 1.947 -3.207 79 HZ3 TRP 10 3HZ TRP 10 5.774 1.444 0.695 80 HH2 TRP 10 HH TRP 10 5.569 2.740 -1.405 81 H ALA 11 H ALA 11 -0.931 -1.393 0.345 82 HA ALA 11 HA ALA 11 -0.536 1.436 0.125 83 HB1 ALA 11 1HB ALA 11 -2.977 1.455 -0.345 84 HB2 ALA 11 2HB ALA 11 -3.023 -0.288 0.012 85 HB3 ALA 11 3HB ALA 11 -2.060 0.315 -1.359 86 H HIS 12 H HIS 12 -0.887 -0.394 2.892 87 HA HIS 12 HA HIS 12 -2.238 1.721 4.430 88 HB2 HIS 12 2HB HIS 12 -3.264 -0.336 4.788 89 HB3 HIS 12 1HB HIS 12 -1.740 -1.227 4.685 90 HD1 HIS 12 1HD HIS 12 -3.825 0.646 7.238 91 HD2 HIS 12 2HD HIS 12 -0.336 -1.531 6.889 92 HE1 HIS 12 1HE HIS 12 -2.896 0.395 9.606 93 HE2 HIS 12 2HE HIS 12 -0.773 -1.006 9.357 94 H TYR 13 H TYR 13 0.872 0.693 3.494 95 HA TYR 13 HA TYR 13 2.232 1.349 6.005 96 HB2 TYR 13 1HB TYR 13 2.529 -0.549 3.996 97 HB3 TYR 13 2HB TYR 13 3.796 0.637 3.613 98 HD1 TYR 13 2HD TYR 13 2.306 -1.036 6.624 99 HD2 TYR 13 1HD TYR 13 5.859 0.377 4.665 100 HE1 TYR 13 2HE TYR 13 3.676 -2.204 8.302 101 HE2 TYR 13 1HE TYR 13 7.251 -0.789 6.348 102 HH TYR 13 HH TYR 13 5.709 -2.431 9.149 103 H ASN 14 H ASN 14 3.023 2.054 2.557 104 HA ASN 14 HA ASN 14 4.179 4.563 3.003 105 HB2 ASN 14 2HB ASN 14 4.432 3.125 0.964 106 HB3 ASN 14 1HB ASN 14 2.807 3.641 0.468 107 HD21 ASN 14 2HD2 ASN 14 2.540 5.673 -0.492 108 HD22 ASN 14 1HD2 ASN 14 3.888 6.748 -0.729 109 H ALA 15 H ALA 15 0.819 3.798 3.303 110 HA ALA 15 HA ALA 15 -0.502 6.067 2.393 111 HB1 ALA 15 1HB ALA 15 -1.548 4.048 3.365 112 HB2 ALA 15 2HB ALA 15 -2.127 5.539 4.146 113 HB3 ALA 15 3HB ALA 15 -0.930 4.511 4.970 114 H LEU 16 H LEU 16 1.722 5.735 5.104 115 HA LEU 16 HA LEU 16 1.268 8.519 5.971 116 HB2 LEU 16 1HB LEU 16 2.637 6.131 7.244 117 HB3 LEU 16 2HB LEU 16 2.689 7.772 7.924 118 HG LEU 16 HG LEU 16 -0.020 6.827 7.195 119 HD11 LEU 16 1HD1 LEU 16 -0.240 5.355 9.171 120 HD12 LEU 16 2HD1 LEU 16 0.928 4.705 7.996 121 HD13 LEU 16 3HD1 LEU 16 1.506 5.509 9.475 122 HD21 LEU 16 3HD2 LEU 16 1.169 8.011 9.737 123 HD22 LEU 16 1HD2 LEU 16 0.433 8.938 8.408 124 HD23 LEU 16 2HD2 LEU 16 -0.564 7.828 9.378 125 H ILE 17 H ILE 17 3.726 6.359 4.535 126 HA ILE 17 HA ILE 17 5.831 8.348 4.580 127 HB ILE 17 HB ILE 17 5.786 5.738 3.035 128 HG12 ILE 17 1HG1 ILE 17 6.830 6.010 5.861 129 HG13 ILE 17 2HG1 ILE 17 5.156 5.522 5.554 130 HG21 ILE 17 1HG2 ILE 17 7.653 7.331 2.612 131 HG22 ILE 17 2HG2 ILE 17 8.031 7.330 4.351 132 HG23 ILE 17 3HG2 ILE 17 8.220 5.839 3.399 133 HD11 ILE 17 3HD1 ILE 17 5.972 3.564 4.266 134 HD12 ILE 17 1HD1 ILE 17 6.596 3.561 5.932 135 HD13 ILE 17 2HD1 ILE 17 7.650 4.060 4.588 136 H ARG 18 H ARG 18 3.046 8.366 2.881 137 HA ARG 18 HA ARG 18 4.105 9.081 0.264 138 HB2 ARG 18 1HB ARG 18 1.982 7.746 0.639 139 HB3 ARG 18 2HB ARG 18 1.257 9.211 1.333 140 HG2 ARG 18 1HG ARG 18 1.772 10.401 -0.831 141 HG3 ARG 18 2HG ARG 18 2.295 8.843 -1.505 142 HD2 ARG 18 2HD ARG 18 0.142 8.018 -1.624 143 HD3 ARG 18 1HD ARG 18 -0.417 8.973 -0.227 144 HE ARG 18 HE ARG 18 0.376 10.479 -2.613 145 HH11 ARG 18 2HH2 ARG 18 -2.321 9.151 -0.804 146 HH12 ARG 18 1HH2 ARG 18 -3.495 10.191 -1.546 147 HH21 ARG 18 2HH1 ARG 18 -1.202 11.885 -3.522 148 HH22 ARG 18 1HH1 ARG 18 -2.856 11.712 -3.046 149 H ALA 19 H ALA 19 4.038 11.033 -0.616 150 HA ALA 19 HA ALA 19 3.422 13.372 1.111 151 HB1 ALA 19 1HB ALA 19 5.254 14.554 -0.071 152 HB2 ALA 19 2HB ALA 19 5.834 13.117 0.805 153 HB3 ALA 19 3HB ALA 19 5.626 13.059 -0.962 154 H PHE 20 H PHE 20 3.860 12.438 -2.347 155 HA PHE 20 HA PHE 20 1.679 14.298 -3.087 156 HB2 PHE 20 2HB PHE 20 3.887 14.884 -3.962 157 HB3 PHE 20 1HB PHE 20 4.076 13.256 -4.633 158 HD1 PHE 20 2HD PHE 20 1.511 16.038 -4.780 159 HD2 PHE 20 1HD PHE 20 3.749 13.033 -6.885 160 HE1 PHE 20 2HE PHE 20 0.436 16.723 -6.903 161 HE2 PHE 20 1HE PHE 20 2.673 13.720 -9.009 162 HZ PHE 20 HZ PHE 20 1.044 15.591 -9.026 Start of MODEL 2 1 H1 HIS 1 H HIS 1 -7.747 -14.334 -7.227 2 HA HIS 1 HA HIS 1 -8.008 -11.718 -6.176 3 HB2 HIS 1 1HB HIS 1 -10.046 -13.080 -5.162 4 HB3 HIS 1 2HB HIS 1 -8.807 -13.686 -4.046 5 HD1 HIS 1 1HD HIS 1 -7.776 -11.798 -2.379 6 HD2 HIS 1 2HD HIS 1 -10.778 -10.559 -4.935 7 HE1 HIS 1 1HE HIS 1 -8.647 -9.584 -1.450 8 HE2 HIS 1 2HE HIS 1 -10.447 -8.824 -3.091 9 H GLY 2 H GLY 2 -6.018 -11.148 -5.506 10 HA2 GLY 2 1HA GLY 2 -4.346 -12.636 -3.783 11 HA3 GLY 2 2HA GLY 2 -3.859 -12.944 -5.464 12 H LEU 3 H LEU 3 -3.103 -11.205 -6.780 13 HA LEU 3 HA LEU 3 -1.679 -9.170 -5.497 14 HB2 LEU 3 1HB LEU 3 -1.122 -8.315 -7.637 15 HB3 LEU 3 2HB LEU 3 -1.109 -10.084 -7.716 16 HG LEU 3 HG LEU 3 -3.612 -8.645 -8.523 17 HD11 LEU 3 1HD1 LEU 3 -2.709 -8.317 -10.805 18 HD12 LEU 3 2HD1 LEU 3 -1.105 -8.840 -10.237 19 HD13 LEU 3 3HD1 LEU 3 -1.829 -7.344 -9.601 20 HD21 LEU 3 3HD2 LEU 3 -3.744 -10.485 -10.152 21 HD22 LEU 3 1HD2 LEU 3 -3.520 -11.119 -8.503 22 HD23 LEU 3 2HD2 LEU 3 -2.146 -11.073 -9.634 23 H ALA 4 H ALA 4 -4.925 -8.970 -7.061 24 HA ALA 4 HA ALA 4 -5.412 -6.291 -6.833 25 HB1 ALA 4 1HB ALA 4 -6.897 -7.969 -7.874 26 HB2 ALA 4 2HB ALA 4 -7.351 -8.558 -6.258 27 HB3 ALA 4 3HB ALA 4 -7.775 -6.902 -6.753 28 H SER 5 H SER 5 -5.050 -8.556 -4.225 29 HA SER 5 HA SER 5 -6.143 -6.746 -2.176 30 HB2 SER 5 1HB SER 5 -6.552 -9.359 -2.374 31 HB3 SER 5 2HB SER 5 -4.952 -9.444 -1.595 32 HG SER 5 HG SER 5 -6.681 -9.333 0.004 33 H THR 6 H THR 6 -3.072 -8.014 -3.482 34 HA THR 6 HA THR 6 -1.376 -7.381 -1.325 35 HB THR 6 HB THR 6 -0.939 -8.736 -3.514 36 HG1 THR 6 1HG THR 6 1.382 -8.234 -3.103 37 HG21 THR 6 3HG2 THR 6 -0.419 -7.668 -5.410 38 HG22 THR 6 1HG2 THR 6 0.924 -6.861 -4.563 39 HG23 THR 6 2HG2 THR 6 -0.679 -6.090 -4.628 40 H LEU 7 H LEU 7 -2.919 -5.384 -3.735 41 HA LEU 7 HA LEU 7 -1.414 -2.973 -3.059 42 HB2 LEU 7 2HB LEU 7 -3.743 -3.551 -4.932 43 HB3 LEU 7 1HB LEU 7 -2.904 -1.993 -4.794 44 HG LEU 7 HG LEU 7 -1.116 -4.302 -5.243 45 HD11 LEU 7 1HD1 LEU 7 -1.695 -4.504 -7.641 46 HD12 LEU 7 2HD1 LEU 7 -3.039 -5.019 -6.595 47 HD13 LEU 7 3HD1 LEU 7 -3.089 -3.427 -7.390 48 HD21 LEU 7 3HD2 LEU 7 -0.102 -2.739 -6.856 49 HD22 LEU 7 1HD2 LEU 7 -0.363 -1.945 -5.285 50 HD23 LEU 7 2HD2 LEU 7 -1.469 -1.620 -6.642 51 H THR 8 H THR 8 -3.888 -4.647 -1.531 52 HA THR 8 HA THR 8 -5.265 -2.253 -0.533 53 HB THR 8 HB THR 8 -5.872 -5.207 -0.118 54 HG1 THR 8 1HG THR 8 -7.471 -4.793 -1.860 55 HG21 THR 8 3HG2 THR 8 -7.669 -2.757 0.096 56 HG22 THR 8 1HG2 THR 8 -8.175 -4.449 0.315 57 HG23 THR 8 2HG2 THR 8 -7.037 -3.704 1.464 58 H ARG 9 H ARG 9 -2.689 -4.464 0.307 59 HA ARG 9 HA ARG 9 -2.917 -3.679 3.132 60 HB2 ARG 9 2HB ARG 9 -2.626 -6.075 2.299 61 HB3 ARG 9 1HB ARG 9 -0.966 -5.616 1.884 62 HG2 ARG 9 1HG ARG 9 -2.032 -5.164 4.668 63 HG3 ARG 9 2HG ARG 9 -1.437 -6.759 4.178 64 HD2 ARG 9 1HD ARG 9 0.603 -5.056 3.347 65 HD3 ARG 9 2HD ARG 9 0.059 -4.330 4.883 66 HE ARG 9 HE ARG 9 0.111 -6.877 5.587 67 HH11 ARG 9 2HH2 ARG 9 2.602 -5.174 3.768 68 HH12 ARG 9 1HH2 ARG 9 3.865 -6.241 4.289 69 HH21 ARG 9 2HH1 ARG 9 1.792 -8.230 6.236 70 HH22 ARG 9 1HH1 ARG 9 3.403 -7.940 5.676 71 H TRP 10 H TRP 10 -0.314 -3.725 0.540 72 HA TRP 10 HA TRP 10 1.445 -2.053 1.917 73 HB2 TRP 10 1HB TRP 10 2.595 -2.868 0.223 74 HB3 TRP 10 2HB TRP 10 1.131 -3.240 -0.698 75 HD1 TRP 10 HD TRP 10 0.459 -1.633 -2.612 76 HE1 TRP 10 1HE TRP 10 1.533 0.380 -3.719 77 HE3 TRP 10 3HE TRP 10 4.202 -0.901 0.688 78 HZ2 TRP 10 2HZ TRP 10 3.757 2.063 -3.245 79 HZ3 TRP 10 3HZ TRP 10 5.605 1.143 0.516 80 HH2 TRP 10 HH TRP 10 5.430 2.579 -1.495 81 H ALA 11 H ALA 11 -1.482 -1.243 0.143 82 HA ALA 11 HA ALA 11 -1.055 1.592 0.007 83 HB1 ALA 11 1HB ALA 11 -3.520 1.613 -0.457 84 HB2 ALA 11 2HB ALA 11 -3.524 -0.150 -0.221 85 HB3 ALA 11 3HB ALA 11 -2.573 0.568 -1.543 86 H HIS 12 H HIS 12 -1.422 -0.328 2.751 87 HA HIS 12 HA HIS 12 -2.859 1.787 4.230 88 HB2 HIS 12 2HB HIS 12 -2.137 -1.089 4.898 89 HB3 HIS 12 1HB HIS 12 -2.959 0.028 5.994 90 HD1 HIS 12 1HD HIS 12 -4.639 -2.272 5.653 91 HD2 HIS 12 2HD HIS 12 -4.612 0.727 2.826 92 HE1 HIS 12 1HE HIS 12 -6.949 -2.290 4.573 93 HE2 HIS 12 2HE HIS 12 -6.904 -0.401 2.844 94 H TYR 13 H TYR 13 0.168 1.260 3.257 95 HA TYR 13 HA TYR 13 1.487 2.075 5.777 96 HB2 TYR 13 1HB TYR 13 2.230 0.290 3.505 97 HB3 TYR 13 2HB TYR 13 3.524 1.270 4.222 98 HD1 TYR 13 1HD TYR 13 0.545 -0.626 5.670 99 HD2 TYR 13 2HD TYR 13 4.774 0.139 5.681 100 HE1 TYR 13 1HE TYR 13 0.825 -2.286 7.452 101 HE2 TYR 13 2HE TYR 13 5.083 -1.602 7.400 102 HH TYR 13 HH TYR 13 4.065 -2.892 8.883 103 H ASN 14 H ASN 14 2.461 2.290 2.326 104 HA ASN 14 HA ASN 14 3.612 4.807 2.406 105 HB2 ASN 14 2HB ASN 14 3.936 3.209 0.597 106 HB3 ASN 14 1HB ASN 14 2.230 3.352 0.132 107 HD21 ASN 14 2HD2 ASN 14 2.252 4.301 -1.830 108 HD22 ASN 14 1HD2 ASN 14 2.963 5.871 -2.110 109 H ALA 15 H ALA 15 0.151 4.047 2.402 110 HA ALA 15 HA ALA 15 -0.934 6.390 1.294 111 HB1 ALA 15 1HB ALA 15 -2.634 5.836 3.333 112 HB2 ALA 15 2HB ALA 15 -2.599 4.925 1.805 113 HB3 ALA 15 3HB ALA 15 -1.752 4.293 3.237 114 H LEU 16 H LEU 16 0.332 5.740 4.592 115 HA LEU 16 HA LEU 16 0.110 8.617 5.229 116 HB2 LEU 16 2HB LEU 16 -0.744 6.330 6.623 117 HB3 LEU 16 1HB LEU 16 0.685 6.911 7.489 118 HG LEU 16 HG LEU 16 -1.383 7.815 8.413 119 HD11 LEU 16 1HD1 LEU 16 0.697 9.135 8.576 120 HD12 LEU 16 2HD1 LEU 16 -0.764 10.151 8.555 121 HD13 LEU 16 3HD1 LEU 16 0.240 10.007 7.093 122 HD21 LEU 16 3HD2 LEU 16 -1.795 9.241 5.770 123 HD22 LEU 16 1HD2 LEU 16 -2.733 7.842 6.346 124 HD23 LEU 16 2HD2 LEU 16 -2.799 9.384 7.234 125 H ILE 17 H ILE 17 2.375 5.934 4.856 126 HA ILE 17 HA ILE 17 4.645 7.434 5.881 127 HB ILE 17 HB ILE 17 4.463 4.794 4.412 128 HG12 ILE 17 1HG1 ILE 17 3.134 4.601 6.383 129 HG13 ILE 17 2HG1 ILE 17 4.611 3.650 6.550 130 HG21 ILE 17 1HG2 ILE 17 6.749 5.752 4.426 131 HG22 ILE 17 2HG2 ILE 17 6.618 4.206 5.296 132 HG23 ILE 17 3HG2 ILE 17 6.714 5.732 6.205 133 HD11 ILE 17 3HD1 ILE 17 4.039 6.320 7.898 134 HD12 ILE 17 1HD1 ILE 17 4.001 4.716 8.670 135 HD13 ILE 17 2HD1 ILE 17 5.539 5.378 8.069 136 H ARG 18 H ARG 18 2.828 7.992 3.204 137 HA ARG 18 HA ARG 18 4.652 8.188 1.097 138 HB2 ARG 18 1HB ARG 18 1.941 8.993 1.607 139 HB3 ARG 18 2HB ARG 18 2.831 10.386 0.946 140 HG2 ARG 18 1HG ARG 18 3.778 8.662 -0.771 141 HG3 ARG 18 2HG ARG 18 2.417 7.642 -0.267 142 HD2 ARG 18 2HD ARG 18 1.550 10.365 -0.835 143 HD3 ARG 18 1HD ARG 18 2.406 9.657 -2.219 144 HE ARG 18 HE ARG 18 0.334 7.999 -0.989 145 HH11 ARG 18 2HH2 ARG 18 1.162 10.205 -3.582 146 HH12 ARG 18 1HH2 ARG 18 -0.226 9.830 -4.550 147 HH21 ARG 18 2HH1 ARG 18 -1.521 7.516 -2.304 148 HH22 ARG 18 1HH1 ARG 18 -1.704 8.312 -3.829 149 H ALA 19 H ALA 19 5.727 9.873 0.234 150 HA ALA 19 HA ALA 19 6.071 12.452 1.331 151 HB1 ALA 19 1HB ALA 19 7.290 11.279 3.153 152 HB2 ALA 19 2HB ALA 19 8.379 10.556 1.945 153 HB3 ALA 19 3HB ALA 19 8.370 12.319 2.193 154 H PHE 20 H PHE 20 8.107 9.888 -0.163 155 HA PHE 20 HA PHE 20 8.376 11.573 -2.586 156 HB2 PHE 20 1HB PHE 20 10.270 11.167 -0.617 157 HB3 PHE 20 2HB PHE 20 10.717 9.966 -1.845 158 HD1 PHE 20 2HD PHE 20 9.410 13.535 -1.959 159 HD2 PHE 20 1HD PHE 20 12.415 10.705 -3.159 160 HE1 PHE 20 2HE PHE 20 10.571 15.310 -3.233 161 HE2 PHE 20 1HE PHE 20 13.570 12.480 -4.448 162 HZ PHE 20 HZ PHE 20 12.645 14.783 -4.492 Start of MODEL 3 1 H1 HIS 1 H HIS 1 -6.452 -14.080 -7.543 2 HA HIS 1 HA HIS 1 -7.119 -11.997 -5.771 3 HB2 HIS 1 2HB HIS 1 -8.516 -14.534 -5.217 4 HB3 HIS 1 1HB HIS 1 -7.637 -13.856 -3.835 5 HD1 HIS 1 1HD HIS 1 -8.256 -10.850 -4.068 6 HD2 HIS 1 2HD HIS 1 -10.975 -13.858 -4.852 7 HE1 HIS 1 1HE HIS 1 -10.566 -9.796 -3.836 8 HE2 HIS 1 2HE HIS 1 -12.211 -11.692 -4.308 9 H GLY 2 H GLY 2 -5.070 -11.420 -5.483 10 HA2 GLY 2 1HA GLY 2 -3.358 -12.778 -3.696 11 HA3 GLY 2 2HA GLY 2 -2.839 -13.116 -5.360 12 H LEU 3 H LEU 3 -2.180 -11.369 -6.732 13 HA LEU 3 HA LEU 3 -0.811 -9.265 -5.502 14 HB2 LEU 3 2HB LEU 3 -0.278 -8.454 -7.668 15 HB3 LEU 3 1HB LEU 3 -0.243 -10.224 -7.701 16 HG LEU 3 HG LEU 3 -2.765 -8.839 -8.540 17 HD11 LEU 3 1HD1 LEU 3 -1.874 -8.602 -10.838 18 HD12 LEU 3 2HD1 LEU 3 -0.265 -9.093 -10.257 19 HD13 LEU 3 3HD1 LEU 3 -0.995 -7.575 -9.680 20 HD21 LEU 3 3HD2 LEU 3 -1.292 -11.303 -9.559 21 HD22 LEU 3 1HD2 LEU 3 -2.661 -11.311 -8.422 22 HD23 LEU 3 2HD2 LEU 3 -2.896 -10.745 -10.093 23 H ALA 4 H ALA 4 -4.059 -9.183 -7.065 24 HA ALA 4 HA ALA 4 -4.620 -6.513 -6.882 25 HB1 ALA 4 1HB ALA 4 -6.057 -8.244 -7.902 26 HB2 ALA 4 2HB ALA 4 -6.967 -7.187 -6.797 27 HB3 ALA 4 3HB ALA 4 -6.498 -8.823 -6.278 28 H SER 5 H SER 5 -4.179 -8.722 -4.238 29 HA SER 5 HA SER 5 -5.347 -6.908 -2.235 30 HB2 SER 5 2HB SER 5 -5.788 -9.499 -2.423 31 HB3 SER 5 1HB SER 5 -4.196 -9.625 -1.636 32 HG SER 5 HG SER 5 -5.873 -9.502 -0.031 33 H THR 6 H THR 6 -2.243 -8.138 -3.493 34 HA THR 6 HA THR 6 -0.574 -7.427 -1.345 35 HB THR 6 HB THR 6 -0.093 -8.799 -3.514 36 HG1 THR 6 1HG THR 6 2.211 -8.237 -3.105 37 HG21 THR 6 3HG2 THR 6 0.398 -7.741 -5.425 38 HG22 THR 6 1HG2 THR 6 1.720 -6.891 -4.588 39 HG23 THR 6 2HG2 THR 6 0.099 -6.160 -4.664 40 H LEU 7 H LEU 7 -2.148 -5.499 -3.794 41 HA LEU 7 HA LEU 7 -0.729 -3.041 -3.111 42 HB2 LEU 7 2HB LEU 7 -2.960 -3.760 -5.046 43 HB3 LEU 7 1HB LEU 7 -2.270 -2.135 -4.873 44 HG LEU 7 HG LEU 7 -0.349 -4.377 -5.323 45 HD11 LEU 7 1HD1 LEU 7 -0.745 -4.317 -7.766 46 HD12 LEU 7 2HD1 LEU 7 -2.167 -4.929 -6.889 47 HD13 LEU 7 3HD1 LEU 7 -2.154 -3.260 -7.507 48 HD21 LEU 7 3HD2 LEU 7 -0.608 -1.557 -6.453 49 HD22 LEU 7 1HD2 LEU 7 0.397 -2.029 -5.061 50 HD23 LEU 7 2HD2 LEU 7 0.775 -2.654 -6.685 51 H THR 8 H THR 8 -3.143 -4.748 -1.555 52 HA THR 8 HA THR 8 -4.629 -2.381 -0.667 53 HB THR 8 HB THR 8 -5.070 -5.353 -0.184 54 HG1 THR 8 1HG THR 8 -6.749 -4.979 -1.880 55 HG21 THR 8 3HG2 THR 8 -6.270 -3.934 1.451 56 HG22 THR 8 1HG2 THR 8 -7.397 -4.729 0.326 57 HG23 THR 8 2HG2 THR 8 -6.993 -3.009 0.113 58 H ARG 9 H ARG 9 -2.010 -4.438 0.271 59 HA ARG 9 HA ARG 9 -2.169 -3.627 3.092 60 HB2 ARG 9 2HB ARG 9 -0.376 -5.601 1.648 61 HB3 ARG 9 1HB ARG 9 -0.285 -5.222 3.381 62 HG2 ARG 9 1HG ARG 9 -2.717 -5.923 3.564 63 HG3 ARG 9 2HG ARG 9 -2.596 -6.517 1.890 64 HD2 ARG 9 2HD ARG 9 -1.717 -8.439 2.679 65 HD3 ARG 9 1HD ARG 9 -0.317 -7.516 3.279 66 HE ARG 9 HE ARG 9 -2.596 -8.492 4.790 67 HH11 ARG 9 2HH2 ARG 9 0.043 -6.140 4.961 68 HH12 ARG 9 1HH2 ARG 9 -0.035 -6.042 6.689 69 HH21 ARG 9 2HH1 ARG 9 -2.633 -8.303 7.026 70 HH22 ARG 9 1HH1 ARG 9 -1.523 -7.245 7.824 71 H TRP 10 H TRP 10 0.388 -3.693 0.456 72 HA TRP 10 HA TRP 10 2.121 -1.947 1.757 73 HB2 TRP 10 1HB TRP 10 3.295 -2.792 0.105 74 HB3 TRP 10 2HB TRP 10 1.844 -3.244 -0.799 75 HD1 TRP 10 HD TRP 10 1.248 -1.859 -2.865 76 HE1 TRP 10 1HE TRP 10 2.214 0.175 -4.035 77 HE3 TRP 10 3HE TRP 10 4.699 -0.599 0.593 78 HZ2 TRP 10 2HZ TRP 10 4.245 2.074 -3.545 79 HZ3 TRP 10 3HZ TRP 10 5.931 1.548 0.365 80 HH2 TRP 10 HH TRP 10 5.764 2.837 -1.744 81 H ALA 11 H ALA 11 -0.806 -1.228 -0.057 82 HA ALA 11 HA ALA 11 -0.428 1.594 -0.303 83 HB1 ALA 11 1HB ALA 11 -2.893 1.570 -0.747 84 HB2 ALA 11 2HB ALA 11 -1.943 0.476 -1.782 85 HB3 ALA 11 3HB ALA 11 -2.879 -0.179 -0.419 86 H HIS 12 H HIS 12 -0.806 -0.227 2.493 87 HA HIS 12 HA HIS 12 -2.103 1.988 3.964 88 HB2 HIS 12 2HB HIS 12 -2.006 -0.981 4.241 89 HB3 HIS 12 1HB HIS 12 -1.978 -0.030 5.732 90 HD1 HIS 12 1HD HIS 12 -4.347 -1.019 6.283 91 HD2 HIS 12 2HD HIS 12 -4.192 1.405 2.949 92 HE1 HIS 12 1HE HIS 12 -6.747 -0.258 5.842 93 HE2 HIS 12 2HE HIS 12 -6.604 1.246 3.779 94 H TYR 13 H TYR 13 0.866 1.219 2.998 95 HA TYR 13 HA TYR 13 2.184 1.897 5.555 96 HB2 TYR 13 2HB TYR 13 2.893 0.144 3.275 97 HB3 TYR 13 1HB TYR 13 4.212 1.150 3.914 98 HD1 TYR 13 2HD TYR 13 3.473 1.291 6.820 99 HD2 TYR 13 1HD TYR 13 3.438 -1.977 4.030 100 HE1 TYR 13 2HE TYR 13 4.115 -0.230 8.626 101 HE2 TYR 13 1HE TYR 13 4.079 -3.526 5.849 102 HH TYR 13 HH TYR 13 4.299 -2.342 9.241 103 H ASN 14 H ASN 14 2.903 2.323 2.046 104 HA ASN 14 HA ASN 14 4.274 4.738 2.240 105 HB2 ASN 14 2HB ASN 14 3.980 4.923 -0.109 106 HB3 ASN 14 1HB ASN 14 4.084 3.188 0.248 107 HD21 ASN 14 2HD2 ASN 14 2.141 5.753 -1.034 108 HD22 ASN 14 1HD2 ASN 14 0.765 4.771 -1.428 109 H ALA 15 H ALA 15 0.789 4.196 2.637 110 HA ALA 15 HA ALA 15 -0.274 6.650 1.880 111 HB1 ALA 15 1HB ALA 15 -1.996 6.157 3.592 112 HB2 ALA 15 2HB ALA 15 -1.596 4.731 2.606 113 HB3 ALA 15 3HB ALA 15 -0.950 4.880 4.257 114 H LEU 16 H LEU 16 1.450 5.791 4.901 115 HA LEU 16 HA LEU 16 1.513 8.651 5.673 116 HB2 LEU 16 2HB LEU 16 0.731 6.460 7.155 117 HB3 LEU 16 1HB LEU 16 2.421 6.670 7.642 118 HG LEU 16 HG LEU 16 0.349 8.888 7.697 119 HD11 LEU 16 1HD1 LEU 16 -0.220 7.035 9.243 120 HD12 LEU 16 2HD1 LEU 16 1.396 7.167 9.975 121 HD13 LEU 16 3HD1 LEU 16 0.244 8.516 10.115 122 HD21 LEU 16 3HD2 LEU 16 3.085 8.709 9.021 123 HD22 LEU 16 1HD2 LEU 16 2.694 9.696 7.592 124 HD23 LEU 16 2HD2 LEU 16 1.932 10.058 9.160 125 H ILE 17 H ILE 17 3.529 5.789 4.896 126 HA ILE 17 HA ILE 17 6.001 7.179 5.479 127 HB ILE 17 HB ILE 17 5.537 4.530 4.060 128 HG12 ILE 17 1HG1 ILE 17 6.186 5.002 6.988 129 HG13 ILE 17 2HG1 ILE 17 4.539 4.733 6.399 130 HG21 ILE 17 1HG2 ILE 17 7.821 5.481 3.766 131 HG22 ILE 17 2HG2 ILE 17 7.980 5.615 5.533 132 HG23 ILE 17 3HG2 ILE 17 7.838 4.012 4.772 133 HD11 ILE 17 3HD1 ILE 17 5.206 2.487 5.580 134 HD12 ILE 17 1HD1 ILE 17 5.495 2.667 7.327 135 HD13 ILE 17 2HD1 ILE 17 6.856 2.767 6.185 136 H ARG 18 H ARG 18 3.845 7.964 3.190 137 HA ARG 18 HA ARG 18 5.389 8.085 0.832 138 HB2 ARG 18 2HB ARG 18 2.791 9.000 1.701 139 HB3 ARG 18 1HB ARG 18 3.633 10.305 0.834 140 HG2 ARG 18 1HG ARG 18 4.251 8.235 -0.796 141 HG3 ARG 18 2HG ARG 18 2.705 7.637 -0.154 142 HD2 ARG 18 1HD ARG 18 1.852 10.065 -0.709 143 HD3 ARG 18 2HD ARG 18 3.266 10.113 -1.787 144 HE ARG 18 HE ARG 18 2.300 8.471 -3.134 145 HH11 ARG 18 2HH2 ARG 18 0.262 9.038 -0.326 146 HH12 ARG 18 1HH2 ARG 18 -1.128 8.271 -1.013 147 HH21 ARG 18 2HH1 ARG 18 0.432 7.432 -4.003 148 HH22 ARG 18 1HH1 ARG 18 -1.010 7.360 -3.049 149 H ALA 19 H ALA 19 5.532 10.447 -0.170 150 HA ALA 19 HA ALA 19 6.783 12.369 1.651 151 HB1 ALA 19 1HB ALA 19 8.806 12.521 0.220 152 HB2 ALA 19 2HB ALA 19 8.635 10.925 0.989 153 HB3 ALA 19 3HB ALA 19 8.219 11.134 -0.729 154 H PHE 20 H PHE 20 4.256 12.486 0.421 155 HA PHE 20 HA PHE 20 4.551 14.219 -1.931 156 HB2 PHE 20 1HB PHE 20 2.884 12.359 -1.853 157 HB3 PHE 20 2HB PHE 20 2.051 13.205 -0.536 158 HD1 PHE 20 2HD PHE 20 3.476 14.213 -3.902 159 HD2 PHE 20 1HD PHE 20 0.123 14.249 -1.215 160 HE1 PHE 20 2HE PHE 20 2.178 15.536 -5.542 161 HE2 PHE 20 1HE PHE 20 -1.193 15.530 -2.878 162 HZ PHE 20 HZ PHE 20 -0.164 16.190 -5.037 Start of MODEL 4 1 H1 HIS 1 H HIS 1 -6.874 -11.989 -2.837 2 HA HIS 1 HA HIS 1 -7.114 -13.958 -4.846 3 HB2 HIS 1 2HB HIS 1 -6.585 -11.185 -5.892 4 HB3 HIS 1 1HB HIS 1 -5.926 -12.612 -6.707 5 HD1 HIS 1 1HD HIS 1 -7.418 -12.987 -8.722 6 HD2 HIS 1 2HD HIS 1 -9.536 -11.942 -5.337 7 HE1 HIS 1 1HE HIS 1 -9.884 -13.044 -9.384 8 HE2 HIS 1 2HE HIS 1 -11.156 -12.383 -7.271 9 H GLY 2 H GLY 2 -4.727 -11.250 -4.560 10 HA2 GLY 2 1HA GLY 2 -2.863 -12.565 -2.912 11 HA3 GLY 2 2HA GLY 2 -2.403 -12.828 -4.611 12 H LEU 3 H LEU 3 -1.857 -11.104 -5.927 13 HA LEU 3 HA LEU 3 -0.554 -8.914 -4.770 14 HB2 LEU 3 2HB LEU 3 -0.099 -8.149 -6.978 15 HB3 LEU 3 1HB LEU 3 0.037 -9.913 -6.933 16 HG LEU 3 HG LEU 3 -2.566 -8.708 -7.808 17 HD11 LEU 3 1HD1 LEU 3 -1.706 -8.535 -10.125 18 HD12 LEU 3 2HD1 LEU 3 -0.874 -7.409 -9.025 19 HD13 LEU 3 3HD1 LEU 3 -0.068 -8.911 -9.537 20 HD21 LEU 3 3HD2 LEU 3 -0.974 -11.136 -8.733 21 HD22 LEU 3 1HD2 LEU 3 -2.331 -11.164 -7.582 22 HD23 LEU 3 2HD2 LEU 3 -2.608 -10.685 -9.273 23 H ALA 4 H ALA 4 -3.802 -9.034 -6.294 24 HA ALA 4 HA ALA 4 -4.505 -6.383 -6.244 25 HB1 ALA 4 1HB ALA 4 -5.818 -8.238 -7.220 26 HB2 ALA 4 2HB ALA 4 -6.810 -7.199 -6.169 27 HB3 ALA 4 3HB ALA 4 -6.248 -8.784 -5.582 28 H SER 5 H SER 5 -3.985 -8.467 -3.521 29 HA SER 5 HA SER 5 -5.216 -6.603 -1.593 30 HB2 SER 5 1HB SER 5 -5.888 -8.990 -1.438 31 HB3 SER 5 2HB SER 5 -4.181 -9.437 -1.203 32 HG SER 5 HG SER 5 -5.264 -9.195 0.855 33 H THR 6 H THR 6 -2.062 -8.116 -2.584 34 HA THR 6 HA THR 6 -0.387 -7.156 -0.685 35 HB THR 6 HB THR 6 0.075 -7.221 -3.683 36 HG1 THR 6 1HG THR 6 0.903 -9.438 -2.981 37 HG21 THR 6 3HG2 THR 6 2.053 -7.549 -1.391 38 HG22 THR 6 1HG2 THR 6 2.415 -7.747 -3.123 39 HG23 THR 6 2HG2 THR 6 1.952 -6.151 -2.488 40 H LEU 7 H LEU 7 -2.048 -5.199 -3.171 41 HA LEU 7 HA LEU 7 -0.556 -2.818 -2.416 42 HB2 LEU 7 2HB LEU 7 -1.379 -1.847 -4.275 43 HB3 LEU 7 1HB LEU 7 -1.516 -3.544 -4.750 44 HG LEU 7 HG LEU 7 -3.966 -3.020 -3.558 45 HD11 LEU 7 1HD1 LEU 7 -4.780 -0.967 -4.675 46 HD12 LEU 7 2HD1 LEU 7 -3.485 -0.617 -3.506 47 HD13 LEU 7 3HD1 LEU 7 -3.129 -0.634 -5.250 48 HD21 LEU 7 3HD2 LEU 7 -4.847 -3.187 -5.838 49 HD22 LEU 7 1HD2 LEU 7 -3.532 -4.361 -5.586 50 HD23 LEU 7 2HD2 LEU 7 -3.227 -2.865 -6.501 51 H THR 8 H THR 8 -3.015 -4.486 -0.873 52 HA THR 8 HA THR 8 -4.420 -2.119 0.131 53 HB THR 8 HB THR 8 -4.909 -5.104 0.439 54 HG1 THR 8 1HG THR 8 -6.668 -4.542 -1.128 55 HG21 THR 8 3HG2 THR 8 -6.776 -2.780 1.050 56 HG22 THR 8 1HG2 THR 8 -7.197 -4.508 1.114 57 HG23 THR 8 2HG2 THR 8 -6.005 -3.840 2.254 58 H ARG 9 H ARG 9 -1.833 -4.268 0.965 59 HA ARG 9 HA ARG 9 -1.951 -3.547 3.814 60 HB2 ARG 9 2HB ARG 9 -0.165 -5.464 2.288 61 HB3 ARG 9 1HB ARG 9 -0.050 -5.138 4.029 62 HG2 ARG 9 2HG ARG 9 -1.662 -6.640 4.441 63 HG3 ARG 9 1HG ARG 9 -2.789 -5.742 3.400 64 HD2 ARG 9 2HD ARG 9 -2.574 -8.027 2.571 65 HD3 ARG 9 1HD ARG 9 -1.822 -6.907 1.411 66 HE ARG 9 HE ARG 9 0.286 -7.556 2.926 67 HH11 ARG 9 2HH2 ARG 9 -2.122 -9.648 1.509 68 HH12 ARG 9 1HH2 ARG 9 -1.062 -11.019 1.379 69 HH21 ARG 9 2HH1 ARG 9 1.678 -9.354 2.741 70 HH22 ARG 9 1HH1 ARG 9 1.078 -10.831 2.071 71 H TRP 10 H TRP 10 0.678 -3.583 1.239 72 HA TRP 10 HA TRP 10 2.346 -1.804 2.490 73 HB2 TRP 10 1HB TRP 10 3.464 -2.569 0.762 74 HB3 TRP 10 2HB TRP 10 1.987 -2.960 -0.130 75 HD1 TRP 10 HD TRP 10 1.309 -1.418 -2.063 76 HE1 TRP 10 1HE TRP 10 2.273 0.664 -3.150 77 HE3 TRP 10 3HE TRP 10 4.925 -0.439 1.318 78 HZ2 TRP 10 2HZ TRP 10 4.365 2.484 -2.634 79 HZ3 TRP 10 3HZ TRP 10 6.196 1.693 1.165 80 HH2 TRP 10 HH TRP 10 5.973 3.110 -0.854 81 H ALA 11 H ALA 11 -0.655 -1.028 0.782 82 HA ALA 11 HA ALA 11 -0.283 1.805 0.678 83 HB1 ALA 11 1HB ALA 11 -2.775 1.801 0.330 84 HB2 ALA 11 2HB ALA 11 -2.729 0.032 0.509 85 HB3 ALA 11 3HB ALA 11 -1.846 0.814 -0.823 86 H HIS 12 H HIS 12 -0.583 -0.147 3.388 87 HA HIS 12 HA HIS 12 -1.894 1.971 4.986 88 HB2 HIS 12 1HB HIS 12 -1.802 -0.984 5.037 89 HB3 HIS 12 2HB HIS 12 -1.618 -0.207 6.616 90 HD1 HIS 12 1HD HIS 12 -3.938 -0.933 7.442 91 HD2 HIS 12 2HD HIS 12 -4.036 1.276 3.962 92 HE1 HIS 12 1HE HIS 12 -6.372 -0.214 7.127 93 HE2 HIS 12 2HE HIS 12 -6.393 1.152 4.969 94 H TYR 13 H TYR 13 1.081 1.344 3.940 95 HA TYR 13 HA TYR 13 2.420 1.895 6.525 96 HB2 TYR 13 2HB TYR 13 3.049 -0.221 5.502 97 HB3 TYR 13 1HB TYR 13 3.384 0.588 3.956 98 HD1 TYR 13 2HD TYR 13 4.341 0.905 7.573 99 HD2 TYR 13 1HD TYR 13 5.592 1.175 3.476 100 HE1 TYR 13 2HE TYR 13 6.674 1.167 8.319 101 HE2 TYR 13 1HE TYR 13 7.944 1.423 4.211 102 HH TYR 13 HH TYR 13 8.740 1.673 7.706 103 H ASN 14 H ASN 14 3.191 2.429 3.045 104 HA ASN 14 HA ASN 14 4.470 4.922 3.356 105 HB2 ASN 14 2HB ASN 14 4.344 5.078 0.971 106 HB3 ASN 14 1HB ASN 14 4.650 3.383 1.393 107 HD21 ASN 14 2HD2 ASN 14 3.259 4.900 -0.936 108 HD22 ASN 14 1HD2 ASN 14 1.768 3.999 -1.099 109 H ALA 15 H ALA 15 1.063 4.183 3.541 110 HA ALA 15 HA ALA 15 -0.238 6.381 2.563 111 HB1 ALA 15 1HB ALA 15 -1.298 5.805 5.151 112 HB2 ALA 15 2HB ALA 15 -1.876 5.233 3.568 113 HB3 ALA 15 3HB ALA 15 -0.674 4.282 4.474 114 H LEU 16 H LEU 16 1.913 6.240 5.328 115 HA LEU 16 HA LEU 16 1.434 9.071 6.012 116 HB2 LEU 16 1HB LEU 16 2.839 6.797 7.449 117 HB3 LEU 16 2HB LEU 16 2.782 8.469 8.041 118 HG LEU 16 HG LEU 16 0.236 6.996 7.343 119 HD11 LEU 16 1HD1 LEU 16 1.504 5.535 8.887 120 HD12 LEU 16 2HD1 LEU 16 1.682 6.898 10.020 121 HD13 LEU 16 3HD1 LEU 16 0.068 6.233 9.675 122 HD21 LEU 16 3HD2 LEU 16 0.882 9.180 9.366 123 HD22 LEU 16 1HD2 LEU 16 0.138 9.435 7.770 124 HD23 LEU 16 2HD2 LEU 16 -0.733 8.516 9.020 125 H ILE 17 H ILE 17 3.923 6.844 4.745 126 HA ILE 17 HA ILE 17 6.026 8.842 4.728 127 HB ILE 17 HB ILE 17 5.937 6.135 3.386 128 HG12 ILE 17 1HG1 ILE 17 5.358 5.681 5.646 129 HG13 ILE 17 2HG1 ILE 17 7.015 5.151 5.351 130 HG21 ILE 17 1HG2 ILE 17 7.829 7.602 2.744 131 HG22 ILE 17 2HG2 ILE 17 8.341 7.643 4.447 132 HG23 ILE 17 3HG2 ILE 17 8.340 6.103 3.554 133 HD11 ILE 17 3HD1 ILE 17 7.859 7.139 6.576 134 HD12 ILE 17 1HD1 ILE 17 6.788 6.137 7.585 135 HD13 ILE 17 2HD1 ILE 17 6.181 7.653 6.875 136 H ARG 18 H ARG 18 3.290 8.769 2.972 137 HA ARG 18 HA ARG 18 4.311 10.277 0.716 138 HB2 ARG 18 1HB ARG 18 3.683 7.416 0.564 139 HB3 ARG 18 2HB ARG 18 2.637 8.383 -0.498 140 HG2 ARG 18 2HG ARG 18 5.643 8.782 -0.444 141 HG3 ARG 18 1HG ARG 18 4.888 7.537 -1.465 142 HD2 ARG 18 1HD ARG 18 4.044 9.067 -2.923 143 HD3 ARG 18 2HD ARG 18 3.601 10.201 -1.626 144 HE ARG 18 HE ARG 18 6.240 10.464 -1.578 145 HH11 ARG 18 2HH2 ARG 18 4.224 10.279 -4.459 146 HH12 ARG 18 1HH2 ARG 18 5.230 11.353 -5.375 147 HH21 ARG 18 2HH1 ARG 18 7.523 11.879 -2.829 148 HH22 ARG 18 1HH1 ARG 18 7.071 12.227 -4.461 149 H ALA 19 H ALA 19 2.646 11.324 -0.418 150 HA ALA 19 HA ALA 19 -0.045 11.270 0.779 151 HB1 ALA 19 1HB ALA 19 -0.061 13.752 0.780 152 HB2 ALA 19 2HB ALA 19 1.165 13.075 1.879 153 HB3 ALA 19 3HB ALA 19 1.655 13.745 0.305 154 H PHE 20 H PHE 20 0.338 9.859 -1.374 155 HA PHE 20 HA PHE 20 0.084 11.269 -3.873 156 HB2 PHE 20 1HB PHE 20 1.162 9.235 -4.031 157 HB3 PHE 20 2HB PHE 20 0.033 8.414 -2.947 158 HD1 PHE 20 2HD PHE 20 0.260 9.913 -6.397 159 HD2 PHE 20 1HD PHE 20 -1.875 7.282 -3.776 160 HE1 PHE 20 2HE PHE 20 -1.134 9.135 -8.294 161 HE2 PHE 20 1HE PHE 20 -3.314 6.568 -5.637 162 HZ PHE 20 HZ PHE 20 -2.939 7.478 -7.916 Start of MODEL 5 1 H1 HIS 1 H HIS 1 -6.589 -12.222 -3.260 2 HA HIS 1 HA HIS 1 -6.759 -14.386 -5.067 3 HB2 HIS 1 2HB HIS 1 -5.924 -11.815 -6.449 4 HB3 HIS 1 1HB HIS 1 -5.894 -13.446 -7.140 5 HD1 HIS 1 1HD HIS 1 -8.194 -10.567 -6.672 6 HD2 HIS 1 2HD HIS 1 -8.386 -14.596 -7.567 7 HE1 HIS 1 1HE HIS 1 -10.550 -10.989 -7.550 8 HE2 HIS 1 2HE HIS 1 -10.621 -13.483 -8.103 9 H GLY 2 H GLY 2 -4.526 -11.533 -4.834 10 HA2 GLY 2 2HA GLY 2 -2.567 -12.734 -3.212 11 HA3 GLY 2 1HA GLY 2 -2.098 -12.940 -4.917 12 H LEU 3 H LEU 3 -1.667 -11.175 -6.204 13 HA LEU 3 HA LEU 3 -0.513 -8.916 -5.032 14 HB2 LEU 3 1HB LEU 3 -0.136 -8.088 -7.233 15 HB3 LEU 3 2HB LEU 3 0.147 -9.835 -7.211 16 HG LEU 3 HG LEU 3 -2.547 -8.808 -8.060 17 HD11 LEU 3 1HD1 LEU 3 -1.714 -8.565 -10.379 18 HD12 LEU 3 2HD1 LEU 3 -0.053 -8.840 -9.804 19 HD13 LEU 3 3HD1 LEU 3 -0.949 -7.395 -9.277 20 HD21 LEU 3 3HD2 LEU 3 -2.473 -10.773 -9.538 21 HD22 LEU 3 1HD2 LEU 3 -2.156 -11.245 -7.851 22 HD23 LEU 3 2HD2 LEU 3 -0.810 -11.122 -9.010 23 H ALA 4 H ALA 4 -3.740 -9.226 -6.554 24 HA ALA 4 HA ALA 4 -4.628 -6.637 -6.494 25 HB1 ALA 4 1HB ALA 4 -5.821 -8.581 -7.451 26 HB2 ALA 4 2HB ALA 4 -6.871 -7.611 -6.390 27 HB3 ALA 4 3HB ALA 4 -6.195 -9.150 -5.806 28 H SER 5 H SER 5 -3.950 -8.679 -3.769 29 HA SER 5 HA SER 5 -5.274 -6.865 -1.849 30 HB2 SER 5 1HB SER 5 -5.707 -9.456 -1.961 31 HB3 SER 5 2HB SER 5 -4.122 -9.561 -1.153 32 HG SER 5 HG SER 5 -5.839 -9.388 0.418 33 H THR 6 H THR 6 -2.088 -8.290 -2.833 34 HA THR 6 HA THR 6 -0.442 -7.344 -0.890 35 HB THR 6 HB THR 6 0.080 -7.286 -3.882 36 HG1 THR 6 1HG THR 6 0.819 -9.527 -3.406 37 HG21 THR 6 3HG2 THR 6 1.917 -6.297 -2.551 38 HG22 THR 6 1HG2 THR 6 2.398 -7.854 -3.268 39 HG23 THR 6 2HG2 THR 6 1.973 -7.761 -1.542 40 H LEU 7 H LEU 7 -2.134 -5.409 -3.341 41 HA LEU 7 HA LEU 7 -0.768 -2.945 -2.575 42 HB2 LEU 7 2HB LEU 7 -3.051 -3.560 -4.483 43 HB3 LEU 7 1HB LEU 7 -2.281 -1.976 -4.283 44 HG LEU 7 HG LEU 7 -0.615 -4.391 -4.977 45 HD11 LEU 7 1HD1 LEU 7 -0.957 -3.861 -7.373 46 HD12 LEU 7 2HD1 LEU 7 -2.174 -2.644 -6.922 47 HD13 LEU 7 3HD1 LEU 7 -2.472 -4.367 -6.589 48 HD21 LEU 7 3HD2 LEU 7 -0.367 -1.426 -5.632 49 HD22 LEU 7 1HD2 LEU 7 0.520 -2.282 -4.348 50 HD23 LEU 7 2HD2 LEU 7 0.809 -2.694 -6.056 51 H THR 8 H THR 8 -3.125 -4.739 -1.042 52 HA THR 8 HA THR 8 -4.656 -2.439 -0.063 53 HB THR 8 HB THR 8 -4.985 -5.446 0.254 54 HG1 THR 8 1HG THR 8 -6.788 -4.973 -1.290 55 HG21 THR 8 3HG2 THR 8 -6.972 -3.233 0.895 56 HG22 THR 8 1HG2 THR 8 -7.295 -4.982 0.954 57 HG23 THR 8 2HG2 THR 8 -6.130 -4.254 2.085 58 H ARG 9 H ARG 9 -1.956 -4.434 0.770 59 HA ARG 9 HA ARG 9 -2.103 -3.659 3.601 60 HB2 ARG 9 2HB ARG 9 -0.434 -5.698 2.122 61 HB3 ARG 9 1HB ARG 9 -0.129 -5.233 3.810 62 HG2 ARG 9 1HG ARG 9 -2.730 -5.715 4.070 63 HG3 ARG 9 2HG ARG 9 -2.461 -6.721 2.628 64 HD2 ARG 9 1HD ARG 9 -0.355 -7.082 4.629 65 HD3 ARG 9 2HD ARG 9 -1.961 -7.452 5.288 66 HE ARG 9 HE ARG 9 -2.096 -9.277 3.947 67 HH11 ARG 9 2HH2 ARG 9 0.681 -7.456 2.749 68 HH12 ARG 9 1HH2 ARG 9 1.199 -8.736 1.701 69 HH21 ARG 9 2HH1 ARG 9 -1.351 -10.907 2.602 70 HH22 ARG 9 1HH1 ARG 9 0.056 -10.659 1.626 71 H TRP 10 H TRP 10 0.554 -3.756 1.067 72 HA TRP 10 HA TRP 10 2.178 -1.902 2.265 73 HB2 TRP 10 1HB TRP 10 3.319 -2.736 0.579 74 HB3 TRP 10 2HB TRP 10 1.852 -3.183 -0.304 75 HD1 TRP 10 HD TRP 10 1.210 -1.764 -2.336 76 HE1 TRP 10 1HE TRP 10 2.150 0.293 -3.490 77 HE3 TRP 10 3HE TRP 10 4.717 -0.554 1.082 78 HZ2 TRP 10 2HZ TRP 10 4.182 2.194 -2.997 79 HZ3 TRP 10 3HZ TRP 10 5.930 1.608 0.876 80 HH2 TRP 10 HH TRP 10 5.718 2.937 -1.201 81 H ALA 11 H ALA 11 -0.821 -1.235 0.507 82 HA ALA 11 HA ALA 11 -0.456 1.604 0.322 83 HB1 ALA 11 1HB ALA 11 -2.884 1.610 -0.181 84 HB2 ALA 11 2HB ALA 11 -1.955 0.479 -1.194 85 HB3 ALA 11 3HB ALA 11 -2.929 -0.136 0.162 86 H HIS 12 H HIS 12 -0.781 -0.266 3.071 87 HA HIS 12 HA HIS 12 -2.146 1.880 4.584 88 HB2 HIS 12 1HB HIS 12 -2.105 -1.059 4.639 89 HB3 HIS 12 2HB HIS 12 -1.815 -0.332 6.231 90 HD1 HIS 12 1HD HIS 12 -3.959 -0.071 7.454 91 HD2 HIS 12 2HD HIS 12 -4.439 0.397 3.383 92 HE1 HIS 12 1HE HIS 12 -6.435 0.444 7.081 93 HE2 HIS 12 2HE HIS 12 -6.689 0.723 4.552 94 H TYR 13 H TYR 13 0.846 1.284 3.597 95 HA TYR 13 HA TYR 13 2.162 1.881 6.189 96 HB2 TYR 13 1HB TYR 13 2.541 -0.247 4.555 97 HB3 TYR 13 2HB TYR 13 3.682 0.899 3.815 98 HD1 TYR 13 2HD TYR 13 2.713 -0.825 6.912 99 HD2 TYR 13 1HD TYR 13 5.720 1.590 5.022 100 HE1 TYR 13 2HE TYR 13 4.331 -1.520 8.637 101 HE2 TYR 13 1HE TYR 13 7.352 0.910 6.755 102 HH TYR 13 HH TYR 13 6.318 -1.130 9.529 103 H ASN 14 H ASN 14 2.951 2.293 2.685 104 HA ASN 14 HA ASN 14 4.261 4.700 2.832 105 HB2 ASN 14 2HB ASN 14 4.026 3.060 0.894 106 HB3 ASN 14 1HB ASN 14 2.502 3.892 0.513 107 HD21 ASN 14 2HD2 ASN 14 3.249 4.803 -1.478 108 HD22 ASN 14 1HD2 ASN 14 4.454 6.076 -1.419 109 H ALA 15 H ALA 15 0.836 4.268 3.293 110 HA ALA 15 HA ALA 15 -0.272 6.707 2.582 111 HB1 ALA 15 1HB ALA 15 -1.825 6.244 4.458 112 HB2 ALA 15 2HB ALA 15 -0.716 4.984 5.048 113 HB3 ALA 15 3HB ALA 15 -1.516 4.797 3.469 114 H LEU 16 H LEU 16 2.029 5.983 5.174 115 HA LEU 16 HA LEU 16 1.919 8.763 6.142 116 HB2 LEU 16 2HB LEU 16 2.884 6.193 7.341 117 HB3 LEU 16 1HB LEU 16 3.594 7.731 7.869 118 HG LEU 16 HG LEU 16 1.070 8.462 8.079 119 HD11 LEU 16 1HD1 LEU 16 0.115 6.382 7.160 120 HD12 LEU 16 2HD1 LEU 16 0.834 5.466 8.506 121 HD13 LEU 16 3HD1 LEU 16 -0.422 6.686 8.829 122 HD21 LEU 16 3HD2 LEU 16 2.497 6.695 10.090 123 HD22 LEU 16 1HD2 LEU 16 1.141 7.789 10.456 124 HD23 LEU 16 2HD2 LEU 16 2.691 8.453 9.888 125 H ILE 17 H ILE 17 4.066 6.444 4.490 126 HA ILE 17 HA ILE 17 6.343 8.248 4.511 127 HB ILE 17 HB ILE 17 5.957 5.689 2.953 128 HG12 ILE 17 2HG1 ILE 17 5.451 5.050 5.191 129 HG13 ILE 17 1HG1 ILE 17 7.050 4.446 4.749 130 HG21 ILE 17 1HG2 ILE 17 7.932 7.061 2.349 131 HG22 ILE 17 2HG2 ILE 17 8.354 5.454 2.987 132 HG23 ILE 17 3HG2 ILE 17 8.525 6.894 4.019 133 HD11 ILE 17 3HD1 ILE 17 6.510 6.838 6.547 134 HD12 ILE 17 1HD1 ILE 17 7.009 5.214 7.077 135 HD13 ILE 17 2HD1 ILE 17 8.115 6.210 6.102 136 H ARG 18 H ARG 18 3.554 8.636 3.031 137 HA ARG 18 HA ARG 18 2.845 10.075 1.486 138 HB2 ARG 18 1HB ARG 18 5.190 11.104 1.788 139 HB3 ARG 18 2HB ARG 18 5.582 10.301 0.257 140 HG2 ARG 18 2HG ARG 18 3.069 11.700 0.006 141 HG3 ARG 18 1HG ARG 18 4.313 12.799 0.643 142 HD2 ARG 18 1HD ARG 18 5.754 11.558 -1.300 143 HD3 ARG 18 2HD ARG 18 4.127 11.469 -2.021 144 HE ARG 18 HE ARG 18 5.745 13.804 -1.613 145 HH11 ARG 18 2HH2 ARG 18 2.353 12.879 -1.707 146 HH12 ARG 18 1HH2 ARG 18 1.805 14.476 -2.097 147 HH21 ARG 18 2HH1 ARG 18 4.993 15.866 -2.086 148 HH22 ARG 18 1HH1 ARG 18 3.298 16.146 -2.306 149 H ALA 19 H ALA 19 1.483 9.007 0.261 150 HA ALA 19 HA ALA 19 2.506 7.332 -1.955 151 HB1 ALA 19 1HB ALA 19 -0.095 6.685 -0.600 152 HB2 ALA 19 2HB ALA 19 1.426 6.219 0.197 153 HB3 ALA 19 3HB ALA 19 1.055 5.613 -1.434 154 H PHE 20 H PHE 20 2.284 9.630 -2.933 155 HA PHE 20 HA PHE 20 -0.260 9.777 -4.356 156 HB2 PHE 20 1HB PHE 20 -0.154 11.122 -1.984 157 HB3 PHE 20 2HB PHE 20 0.467 12.363 -3.092 158 HD1 PHE 20 1HD PHE 20 -0.935 12.884 -5.205 159 HD2 PHE 20 2HD PHE 20 -2.467 10.658 -1.864 160 HE1 PHE 20 1HE PHE 20 -3.243 13.469 -5.874 161 HE2 PHE 20 2HE PHE 20 -4.779 11.255 -2.529 162 HZ PHE 20 HZ PHE 20 -5.171 12.636 -4.552 Start of MODEL 6 1 H1 HIS 1 H HIS 1 -6.312 -14.359 -7.496 2 HA HIS 1 HA HIS 1 -6.847 -12.058 -5.973 3 HB2 HIS 1 1HB HIS 1 -7.606 -13.029 -3.832 4 HB3 HIS 1 2HB HIS 1 -8.817 -13.116 -5.120 5 HD1 HIS 1 1HD HIS 1 -6.518 -15.407 -3.131 6 HD2 HIS 1 2HD HIS 1 -9.558 -15.548 -5.921 7 HE1 HIS 1 1HE HIS 1 -7.252 -17.850 -3.262 8 HE2 HIS 1 2HE HIS 1 -9.087 -17.900 -5.042 9 H GLY 2 H GLY 2 -4.871 -11.423 -5.476 10 HA2 GLY 2 1HA GLY 2 -3.121 -12.826 -3.768 11 HA3 GLY 2 2HA GLY 2 -2.606 -13.096 -5.447 12 H LEU 3 H LEU 3 -1.981 -11.298 -6.757 13 HA LEU 3 HA LEU 3 -0.643 -9.210 -5.462 14 HB2 LEU 3 2HB LEU 3 -0.134 -8.321 -7.604 15 HB3 LEU 3 1HB LEU 3 -0.067 -10.088 -7.695 16 HG LEU 3 HG LEU 3 -2.618 -8.723 -8.478 17 HD11 LEU 3 1HD1 LEU 3 -1.739 -8.397 -10.771 18 HD12 LEU 3 2HD1 LEU 3 -0.119 -8.879 -10.211 19 HD13 LEU 3 3HD1 LEU 3 -0.873 -7.393 -9.583 20 HD21 LEU 3 3HD2 LEU 3 -2.720 -10.580 -10.093 21 HD22 LEU 3 1HD2 LEU 3 -2.471 -11.195 -8.442 22 HD23 LEU 3 2HD2 LEU 3 -1.105 -11.126 -9.581 23 H ALA 4 H ALA 4 -3.899 -9.145 -7.012 24 HA ALA 4 HA ALA 4 -4.520 -6.502 -6.713 25 HB1 ALA 4 1HB ALA 4 -5.917 -8.219 -7.811 26 HB2 ALA 4 2HB ALA 4 -6.352 -8.871 -6.213 27 HB3 ALA 4 3HB ALA 4 -6.849 -7.223 -6.669 28 H SER 5 H SER 5 -4.029 -8.800 -4.156 29 HA SER 5 HA SER 5 -5.196 -7.060 -2.089 30 HB2 SER 5 1HB SER 5 -5.775 -9.521 -2.183 31 HB3 SER 5 2HB SER 5 -4.070 -9.866 -1.805 32 HG SER 5 HG SER 5 -5.371 -9.768 0.144 33 H THR 6 H THR 6 -2.086 -8.201 -3.410 34 HA THR 6 HA THR 6 -0.420 -7.513 -1.256 35 HB THR 6 HB THR 6 0.079 -8.813 -3.463 36 HG1 THR 6 1HG THR 6 2.371 -8.233 -3.034 37 HG21 THR 6 3HG2 THR 6 0.542 -7.684 -5.341 38 HG22 THR 6 1HG2 THR 6 1.857 -6.845 -4.482 39 HG23 THR 6 2HG2 THR 6 0.226 -6.133 -4.525 40 H LEU 7 H LEU 7 -2.052 -5.520 -3.645 41 HA LEU 7 HA LEU 7 -0.624 -3.111 -2.816 42 HB2 LEU 7 2HB LEU 7 -1.604 -2.061 -4.638 43 HB3 LEU 7 1HB LEU 7 -1.306 -3.709 -5.204 44 HG LEU 7 HG LEU 7 -3.900 -3.822 -4.199 45 HD11 LEU 7 1HD1 LEU 7 -3.941 -1.352 -4.053 46 HD12 LEU 7 2HD1 LEU 7 -3.529 -1.248 -5.782 47 HD13 LEU 7 3HD1 LEU 7 -5.083 -1.955 -5.278 48 HD21 LEU 7 3HD2 LEU 7 -4.538 -4.061 -6.557 49 HD22 LEU 7 1HD2 LEU 7 -3.017 -4.924 -6.226 50 HD23 LEU 7 2HD2 LEU 7 -2.985 -3.352 -7.061 51 H THR 8 H THR 8 -3.041 -4.894 -1.366 52 HA THR 8 HA THR 8 -4.560 -2.584 -0.405 53 HB THR 8 HB THR 8 -4.971 -5.548 0.130 54 HG1 THR 8 1HG THR 8 -6.501 -5.358 -1.704 55 HG21 THR 8 3HG2 THR 8 -6.284 -4.017 1.573 56 HG22 THR 8 1HG2 THR 8 -7.332 -4.903 0.439 57 HG23 THR 8 2HG2 THR 8 -6.917 -3.202 0.122 58 H ARG 9 H ARG 9 -1.897 -4.615 0.505 59 HA ARG 9 HA ARG 9 -2.102 -3.753 3.320 60 HB2 ARG 9 1HB ARG 9 -1.708 -6.176 2.765 61 HB3 ARG 9 2HB ARG 9 -0.131 -5.703 2.090 62 HG2 ARG 9 1HG ARG 9 0.190 -4.497 4.402 63 HG3 ARG 9 2HG ARG 9 -1.098 -5.584 4.952 64 HD2 ARG 9 2HD ARG 9 1.304 -6.692 3.502 65 HD3 ARG 9 1HD ARG 9 1.414 -6.278 5.223 66 HE ARG 9 HE ARG 9 0.107 -8.062 5.753 67 HH11 ARG 9 2HH2 ARG 9 -0.124 -7.753 2.250 68 HH12 ARG 9 1HH2 ARG 9 -0.876 -9.301 2.054 69 HH21 ARG 9 2HH1 ARG 9 -0.861 -10.060 5.440 70 HH22 ARG 9 1HH1 ARG 9 -1.293 -10.576 3.846 71 H TRP 10 H TRP 10 0.482 -3.875 0.678 72 HA TRP 10 HA TRP 10 2.209 -2.135 1.983 73 HB2 TRP 10 2HB TRP 10 3.388 -2.956 0.312 74 HB3 TRP 10 1HB TRP 10 1.930 -3.382 -0.596 75 HD1 TRP 10 HD TRP 10 1.340 -1.989 -2.640 76 HE1 TRP 10 1HE TRP 10 2.309 0.052 -3.800 77 HE3 TRP 10 3HE TRP 10 4.797 -0.755 0.823 78 HZ2 TRP 10 2HZ TRP 10 4.326 1.962 -3.286 79 HZ3 TRP 10 3HZ TRP 10 6.021 1.397 0.616 80 HH2 TRP 10 HH TRP 10 5.837 2.715 -1.476 81 H ALA 11 H ALA 11 -0.731 -1.379 0.189 82 HA ALA 11 HA ALA 11 -0.299 1.454 0.008 83 HB1 ALA 11 1HB ALA 11 -2.712 1.522 -0.528 84 HB2 ALA 11 2HB ALA 11 -2.823 -0.216 -0.157 85 HB3 ALA 11 3HB ALA 11 -1.818 0.342 -1.516 86 H HIS 12 H HIS 12 -0.715 -0.428 2.752 87 HA HIS 12 HA HIS 12 -2.012 1.768 4.250 88 HB2 HIS 12 2HB HIS 12 -1.878 -1.215 4.481 89 HB3 HIS 12 1HB HIS 12 -1.947 -0.272 5.979 90 HD1 HIS 12 1HD HIS 12 -4.284 0.044 6.747 91 HD2 HIS 12 2HD HIS 12 -4.035 -0.222 2.636 92 HE1 HIS 12 1HE HIS 12 -6.676 0.282 5.870 93 HE2 HIS 12 2HE HIS 12 -6.476 0.107 3.326 94 H TYR 13 H TYR 13 0.961 1.067 3.284 95 HA TYR 13 HA TYR 13 2.295 1.600 5.878 96 HB2 TYR 13 2HB TYR 13 2.647 -0.469 4.160 97 HB3 TYR 13 1HB TYR 13 3.787 0.698 3.455 98 HD1 TYR 13 2HD TYR 13 5.700 1.579 4.849 99 HD2 TYR 13 1HD TYR 13 2.983 -1.410 6.308 100 HE1 TYR 13 2HE TYR 13 7.392 0.853 6.491 101 HE2 TYR 13 1HE TYR 13 4.666 -2.141 7.968 102 HH TYR 13 HH TYR 13 7.769 -0.368 8.321 103 H ASN 14 H ASN 14 3.087 2.140 2.381 104 HA ASN 14 HA ASN 14 4.383 4.589 2.698 105 HB2 ASN 14 1HB ASN 14 4.286 4.855 0.367 106 HB3 ASN 14 2HB ASN 14 4.370 3.104 0.635 107 HD21 ASN 14 2HD2 ASN 14 2.681 1.791 -0.154 108 HD22 ASN 14 1HD2 ASN 14 1.227 2.491 -0.810 109 H ALA 15 H ALA 15 0.962 3.991 3.010 110 HA ALA 15 HA ALA 15 -0.269 6.271 2.118 111 HB1 ALA 15 1HB ALA 15 -1.872 5.849 3.962 112 HB2 ALA 15 2HB ALA 15 -0.700 4.736 4.708 113 HB3 ALA 15 3HB ALA 15 -1.406 4.354 3.118 114 H LEU 16 H LEU 16 1.958 5.960 4.822 115 HA LEU 16 HA LEU 16 1.594 8.798 5.559 116 HB2 LEU 16 1HB LEU 16 1.545 6.719 7.171 117 HB3 LEU 16 2HB LEU 16 3.313 6.840 7.056 118 HG LEU 16 HG LEU 16 1.789 9.360 7.605 119 HD11 LEU 16 1HD1 LEU 16 1.684 8.825 10.022 120 HD12 LEU 16 2HD1 LEU 16 0.673 7.718 9.064 121 HD13 LEU 16 3HD1 LEU 16 2.254 7.174 9.677 122 HD21 LEU 16 3HD2 LEU 16 4.360 8.172 8.737 123 HD22 LEU 16 1HD2 LEU 16 4.262 9.355 7.412 124 HD23 LEU 16 2HD2 LEU 16 3.738 9.810 9.050 125 H ILE 17 H ILE 17 3.969 6.488 4.199 126 HA ILE 17 HA ILE 17 6.142 8.417 4.148 127 HB ILE 17 HB ILE 17 5.926 5.746 2.749 128 HG12 ILE 17 2HG1 ILE 17 5.419 5.218 5.010 129 HG13 ILE 17 1HG1 ILE 17 7.068 4.699 4.649 130 HG21 ILE 17 1HG2 ILE 17 7.835 7.180 2.080 131 HG22 ILE 17 2HG2 ILE 17 8.405 7.161 3.766 132 HG23 ILE 17 3HG2 ILE 17 8.332 5.646 2.834 133 HD11 ILE 17 3HD1 ILE 17 7.973 6.622 5.898 134 HD12 ILE 17 1HD1 ILE 17 6.912 5.620 6.916 135 HD13 ILE 17 2HD1 ILE 17 6.317 7.165 6.262 136 H ARG 18 H ARG 18 3.313 8.376 2.454 137 HA ARG 18 HA ARG 18 3.881 8.523 -0.187 138 HB2 ARG 18 1HB ARG 18 1.681 8.822 1.342 139 HB3 ARG 18 2HB ARG 18 1.949 10.524 0.908 140 HG2 ARG 18 1HG ARG 18 2.139 9.715 -1.525 141 HG3 ARG 18 2HG ARG 18 1.490 8.162 -0.948 142 HD2 ARG 18 2HD ARG 18 -0.127 10.284 0.124 143 HD3 ARG 18 1HD ARG 18 0.063 10.549 -1.622 144 HE ARG 18 HE ARG 18 -0.527 7.885 -1.428 145 HH11 ARG 18 2HH2 ARG 18 -2.159 10.766 -0.265 146 HH12 ARG 18 1HH2 ARG 18 -3.746 10.076 -0.376 147 HH21 ARG 18 2HH1 ARG 18 -2.647 7.000 -1.549 148 HH22 ARG 18 1HH1 ARG 18 -4.002 7.977 -1.097 149 H ALA 19 H ALA 19 4.187 11.115 2.237 150 HA ALA 19 HA ALA 19 4.877 13.262 2.164 151 HB1 ALA 19 1HB ALA 19 7.239 13.433 1.434 152 HB2 ALA 19 2HB ALA 19 7.091 11.844 0.647 153 HB3 ALA 19 3HB ALA 19 6.924 11.981 2.413 154 H PHE 20 H PHE 20 2.897 13.377 0.629 155 HA PHE 20 HA PHE 20 3.690 14.598 -1.945 156 HB2 PHE 20 2HB PHE 20 2.293 12.520 -1.957 157 HB3 PHE 20 1HB PHE 20 1.023 13.419 -1.103 158 HD1 PHE 20 1HD PHE 20 3.034 13.311 -4.234 159 HD2 PHE 20 2HD PHE 20 -0.461 14.877 -2.287 160 HE1 PHE 20 1HE PHE 20 2.168 14.088 -6.422 161 HE2 PHE 20 2HE PHE 20 -1.332 15.652 -4.476 162 HZ PHE 20 HZ PHE 20 -0.000 15.293 -6.540 Start of MODEL 7 1 H1 HIS 1 H HIS 1 -5.988 -12.189 -7.590 2 HA HIS 1 HA HIS 1 -7.210 -11.701 -5.084 3 HB2 HIS 1 2HB HIS 1 -8.816 -13.408 -6.132 4 HB3 HIS 1 1HB HIS 1 -7.532 -14.597 -5.858 5 HD1 HIS 1 1HD HIS 1 -8.761 -15.900 -3.929 6 HD2 HIS 1 2HD HIS 1 -8.508 -11.821 -3.335 7 HE1 HIS 1 1HE HIS 1 -9.705 -15.462 -1.602 8 HE2 HIS 1 2HE HIS 1 -9.539 -12.929 -1.270 9 H GLY 2 H GLY 2 -4.925 -11.011 -5.274 10 HA2 GLY 2 2HA GLY 2 -3.186 -12.526 -3.665 11 HA3 GLY 2 1HA GLY 2 -2.717 -12.757 -5.364 12 H LEU 3 H LEU 3 -1.949 -10.982 -6.602 13 HA LEU 3 HA LEU 3 -0.594 -8.950 -5.251 14 HB2 LEU 3 1HB LEU 3 -0.015 -8.034 -7.360 15 HB3 LEU 3 2HB LEU 3 0.023 -9.800 -7.484 16 HG LEU 3 HG LEU 3 -2.504 -8.409 -8.280 17 HD11 LEU 3 1HD1 LEU 3 -1.585 -7.935 -10.530 18 HD12 LEU 3 2HD1 LEU 3 0.032 -8.417 -9.964 19 HD13 LEU 3 3HD1 LEU 3 -0.764 -6.984 -9.269 20 HD21 LEU 3 3HD2 LEU 3 -0.919 -10.719 -9.476 21 HD22 LEU 3 1HD2 LEU 3 -2.305 -10.875 -8.371 22 HD23 LEU 3 2HD2 LEU 3 -2.534 -10.178 -9.993 23 H ALA 4 H ALA 4 -3.827 -8.776 -6.824 24 HA ALA 4 HA ALA 4 -4.352 -6.101 -6.559 25 HB1 ALA 4 1HB ALA 4 -5.802 -7.779 -7.647 26 HB2 ALA 4 2HB ALA 4 -6.264 -8.404 -6.046 27 HB3 ALA 4 3HB ALA 4 -6.706 -6.745 -6.515 28 H SER 5 H SER 5 -3.990 -8.414 -3.993 29 HA SER 5 HA SER 5 -5.087 -6.671 -1.897 30 HB2 SER 5 1HB SER 5 -5.776 -8.990 -1.787 31 HB3 SER 5 2HB SER 5 -4.091 -9.543 -1.903 32 HG SER 5 HG SER 5 -4.837 -9.566 0.298 33 H THR 6 H THR 6 -1.987 -7.844 -3.249 34 HA THR 6 HA THR 6 -0.316 -7.184 -1.088 35 HB THR 6 HB THR 6 0.155 -8.501 -3.287 36 HG1 THR 6 1HG THR 6 2.456 -7.988 -2.857 37 HG21 THR 6 3HG2 THR 6 0.361 -5.837 -4.368 38 HG22 THR 6 1HG2 THR 6 1.979 -6.575 -4.311 39 HG23 THR 6 2HG2 THR 6 0.655 -7.399 -5.170 40 H LEU 7 H LEU 7 -1.879 -5.183 -3.482 41 HA LEU 7 HA LEU 7 -0.513 -2.735 -2.710 42 HB2 LEU 7 1HB LEU 7 -0.983 -2.937 -4.980 43 HB3 LEU 7 2HB LEU 7 -2.609 -3.564 -4.701 44 HG LEU 7 HG LEU 7 -3.285 -1.297 -3.909 45 HD11 LEU 7 1HD1 LEU 7 -1.067 -0.394 -3.296 46 HD12 LEU 7 2HD1 LEU 7 -1.935 0.661 -4.437 47 HD13 LEU 7 3HD1 LEU 7 -0.610 -0.378 -5.017 48 HD21 LEU 7 3HD2 LEU 7 -2.191 -1.522 -6.727 49 HD22 LEU 7 1HD2 LEU 7 -3.401 -0.335 -6.183 50 HD23 LEU 7 2HD2 LEU 7 -3.783 -2.073 -6.152 51 H THR 8 H THR 8 -2.923 -4.581 -1.175 52 HA THR 8 HA THR 8 -4.377 -2.224 -0.210 53 HB THR 8 HB THR 8 -4.856 -5.205 0.084 54 HG1 THR 8 1HG THR 8 -6.619 -4.585 -1.474 55 HG21 THR 8 3HG2 THR 8 -5.942 -3.967 1.931 56 HG22 THR 8 1HG2 THR 8 -7.139 -4.619 0.787 57 HG23 THR 8 2HG2 THR 8 -6.719 -2.889 0.747 58 H ARG 9 H ARG 9 -1.750 -4.254 0.661 59 HA ARG 9 HA ARG 9 -1.879 -3.526 3.511 60 HB2 ARG 9 2HB ARG 9 -0.141 -5.452 1.930 61 HB3 ARG 9 1HB ARG 9 -0.003 -5.170 3.679 62 HG2 ARG 9 1HG ARG 9 -1.988 -6.246 4.152 63 HG3 ARG 9 2HG ARG 9 -2.715 -5.824 2.583 64 HD2 ARG 9 2HD ARG 9 -1.220 -7.450 1.456 65 HD3 ARG 9 1HD ARG 9 -0.503 -7.879 3.031 66 HE ARG 9 HE ARG 9 -3.185 -8.513 2.042 67 HH11 ARG 9 2HH2 ARG 9 -1.143 -8.406 4.907 68 HH12 ARG 9 1HH2 ARG 9 -2.097 -9.553 5.789 69 HH21 ARG 9 2HH1 ARG 9 -4.416 -10.020 3.249 70 HH22 ARG 9 1HH1 ARG 9 -3.915 -10.453 4.847 71 H TRP 10 H TRP 10 0.654 -3.543 0.850 72 HA TRP 10 HA TRP 10 2.409 -1.835 2.189 73 HB2 TRP 10 2HB TRP 10 3.567 -2.699 0.523 74 HB3 TRP 10 1HB TRP 10 2.100 -3.083 -0.391 75 HD1 TRP 10 HD TRP 10 1.506 -1.611 -2.402 76 HE1 TRP 10 1HE TRP 10 2.531 0.423 -3.531 77 HE3 TRP 10 3HE TRP 10 5.067 -0.592 1.024 78 HZ2 TRP 10 2HZ TRP 10 4.652 2.219 -3.019 79 HZ3 TRP 10 3HZ TRP 10 6.366 1.520 0.855 80 HH2 TRP 10 HH TRP 10 6.250 2.852 -1.228 81 H ALA 11 H ALA 11 -0.536 -1.064 0.399 82 HA ALA 11 HA ALA 11 -0.062 1.772 0.263 83 HB1 ALA 11 1HB ALA 11 -2.422 1.930 -0.349 84 HB2 ALA 11 2HB ALA 11 -1.590 0.674 -1.297 85 HB3 ALA 11 3HB ALA 11 -2.651 0.212 0.056 86 H HIS 12 H HIS 12 -0.494 -0.133 2.967 87 HA HIS 12 HA HIS 12 -1.839 2.017 4.484 88 HB2 HIS 12 2HB HIS 12 -1.826 -0.904 4.495 89 HB3 HIS 12 1HB HIS 12 -1.452 -0.232 6.093 90 HD1 HIS 12 1HD HIS 12 -3.507 0.292 7.433 91 HD2 HIS 12 2HD HIS 12 -4.210 0.386 3.365 92 HE1 HIS 12 1HE HIS 12 -5.996 0.818 7.157 93 HE2 HIS 12 2HE HIS 12 -6.395 0.856 4.630 94 H TYR 13 H TYR 13 1.183 1.312 3.531 95 HA TYR 13 HA TYR 13 2.516 1.999 6.082 96 HB2 TYR 13 1HB TYR 13 3.229 0.457 3.611 97 HB3 TYR 13 2HB TYR 13 4.530 1.315 4.462 98 HD1 TYR 13 1HD TYR 13 1.569 -0.896 5.368 99 HD2 TYR 13 2HD TYR 13 5.697 0.137 5.974 100 HE1 TYR 13 1HE TYR 13 1.821 -2.815 6.892 101 HE2 TYR 13 2HE TYR 13 5.967 -1.792 7.482 102 HH TYR 13 HH TYR 13 4.916 -3.355 8.645 103 H ASN 14 H ASN 14 3.190 2.495 2.579 104 HA ASN 14 HA ASN 14 4.468 4.992 2.929 105 HB2 ASN 14 2HB ASN 14 4.715 3.308 1.038 106 HB3 ASN 14 1HB ASN 14 3.203 3.973 0.383 107 HD21 ASN 14 2HD2 ASN 14 4.926 4.446 -1.453 108 HD22 ASN 14 1HD2 ASN 14 5.609 6.055 -1.292 109 H ALA 15 H ALA 15 1.137 4.250 3.114 110 HA ALA 15 HA ALA 15 -0.188 6.470 2.086 111 HB1 ALA 15 1HB ALA 15 -1.308 5.843 4.611 112 HB2 ALA 15 2HB ALA 15 -1.813 5.238 3.015 113 HB3 ALA 15 3HB ALA 15 -0.628 4.325 3.978 114 H LEU 16 H LEU 16 1.976 6.228 4.875 115 HA LEU 16 HA LEU 16 1.421 9.024 5.657 116 HB2 LEU 16 1HB LEU 16 1.477 6.932 7.259 117 HB3 LEU 16 2HB LEU 16 3.238 7.149 7.150 118 HG LEU 16 HG LEU 16 2.520 9.699 7.600 119 HD11 LEU 16 1HD1 LEU 16 0.722 9.794 9.293 120 HD12 LEU 16 2HD1 LEU 16 0.388 8.067 9.019 121 HD13 LEU 16 3HD1 LEU 16 0.126 9.243 7.709 122 HD21 LEU 16 3HD2 LEU 16 4.170 8.447 8.883 123 HD22 LEU 16 1HD2 LEU 16 3.078 9.330 9.976 124 HD23 LEU 16 2HD2 LEU 16 2.876 7.577 9.741 125 H ILE 17 H ILE 17 3.978 6.866 4.348 126 HA ILE 17 HA ILE 17 6.050 8.887 4.477 127 HB ILE 17 HB ILE 17 6.036 6.215 3.063 128 HG12 ILE 17 2HG1 ILE 17 5.394 5.677 5.287 129 HG13 ILE 17 1HG1 ILE 17 7.074 5.198 5.027 130 HG21 ILE 17 1HG2 ILE 17 7.941 7.704 2.519 131 HG22 ILE 17 2HG2 ILE 17 8.425 6.180 3.301 132 HG23 ILE 17 3HG2 ILE 17 8.402 7.693 4.238 133 HD11 ILE 17 3HD1 ILE 17 7.854 7.141 6.330 134 HD12 ILE 17 1HD1 ILE 17 6.757 6.112 7.281 135 HD13 ILE 17 2HD1 ILE 17 6.167 7.643 6.592 136 H ARG 18 H ARG 18 3.414 8.876 2.635 137 HA ARG 18 HA ARG 18 2.765 10.085 0.860 138 HB2 ARG 18 2HB ARG 18 5.364 11.106 1.062 139 HB3 ARG 18 1HB ARG 18 5.233 10.515 -0.607 140 HG2 ARG 18 1HG ARG 18 4.459 12.715 -0.763 141 HG3 ARG 18 2HG ARG 18 2.959 11.770 -0.649 142 HD2 ARG 18 1HD ARG 18 2.455 13.299 0.972 143 HD3 ARG 18 2HD ARG 18 3.436 12.223 1.993 144 HE ARG 18 HE ARG 18 5.239 13.951 0.802 145 HH11 ARG 18 2HH2 ARG 18 2.588 14.234 3.063 146 HH12 ARG 18 1HH2 ARG 18 3.123 15.743 3.730 147 HH21 ARG 18 2HH1 ARG 18 5.931 15.963 1.689 148 HH22 ARG 18 1HH1 ARG 18 5.007 16.689 2.958 149 H ALA 19 H ALA 19 1.803 8.140 0.227 150 HA ALA 19 HA ALA 19 3.169 6.394 -1.616 151 HB1 ALA 19 1HB ALA 19 1.481 5.549 -0.025 152 HB2 ALA 19 2HB ALA 19 1.057 5.176 -1.713 153 HB3 ALA 19 3HB ALA 19 0.229 6.500 -0.860 154 H PHE 20 H PHE 20 0.104 8.238 -2.050 155 HA PHE 20 HA PHE 20 1.038 9.075 -4.728 156 HB2 PHE 20 1HB PHE 20 -0.476 6.906 -4.407 157 HB3 PHE 20 2HB PHE 20 -1.775 8.117 -4.343 158 HD1 PHE 20 1HD PHE 20 1.139 6.968 -6.340 159 HD2 PHE 20 2HD PHE 20 -2.589 9.104 -6.355 160 HE1 PHE 20 1HE PHE 20 1.188 7.025 -8.820 161 HE2 PHE 20 2HE PHE 20 -2.559 9.135 -8.838 162 HZ PHE 20 HZ PHE 20 -0.674 8.093 -10.068 Start of MODEL 8 1 H1 HIS 1 H HIS 1 -8.016 -11.823 -3.629 2 HA HIS 1 HA HIS 1 -8.408 -13.908 -5.492 3 HB2 HIS 1 1HB HIS 1 -8.802 -11.566 -6.789 4 HB3 HIS 1 2HB HIS 1 -7.047 -11.739 -7.008 5 HD1 HIS 1 1HD HIS 1 -10.242 -13.712 -7.692 6 HD2 HIS 1 2HD HIS 1 -6.300 -13.429 -8.887 7 HE1 HIS 1 1HE HIS 1 -10.023 -15.173 -9.780 8 HE2 HIS 1 2HE HIS 1 -7.578 -14.957 -10.486 9 H GLY 2 H GLY 2 -5.902 -11.284 -5.253 10 HA2 GLY 2 1HA GLY 2 -4.119 -12.653 -3.568 11 HA3 GLY 2 2HA GLY 2 -3.637 -12.953 -5.254 12 H LEU 3 H LEU 3 -2.915 -11.298 -6.549 13 HA LEU 3 HA LEU 3 -1.595 -9.131 -5.380 14 HB2 LEU 3 1HB LEU 3 -1.030 -8.408 -7.577 15 HB3 LEU 3 2HB LEU 3 -0.936 -10.175 -7.506 16 HG LEU 3 HG LEU 3 -3.503 -8.973 -8.458 17 HD11 LEU 3 1HD1 LEU 3 -2.588 -8.685 -10.741 18 HD12 LEU 3 2HD1 LEU 3 -0.955 -9.035 -10.121 19 HD13 LEU 3 3HD1 LEU 3 -1.820 -7.578 -9.577 20 HD21 LEU 3 3HD2 LEU 3 -1.811 -11.317 -9.416 21 HD22 LEU 3 1HD2 LEU 3 -3.198 -11.426 -8.305 22 HD23 LEU 3 2HD2 LEU 3 -3.444 -10.900 -9.987 23 H ALA 4 H ALA 4 -4.787 -9.179 -6.996 24 HA ALA 4 HA ALA 4 -5.408 -6.509 -7.062 25 HB1 ALA 4 1HB ALA 4 -6.764 -8.358 -7.988 26 HB2 ALA 4 2HB ALA 4 -7.739 -7.249 -6.996 27 HB3 ALA 4 3HB ALA 4 -7.239 -8.825 -6.338 28 H SER 5 H SER 5 -5.020 -8.508 -4.244 29 HA SER 5 HA SER 5 -6.218 -6.498 -2.440 30 HB2 SER 5 1HB SER 5 -6.824 -9.066 -2.448 31 HB3 SER 5 2HB SER 5 -5.278 -9.225 -1.577 32 HG SER 5 HG SER 5 -7.021 -8.858 -0.079 33 H THR 6 H THR 6 -3.133 -8.199 -3.288 34 HA THR 6 HA THR 6 -1.454 -7.271 -1.363 35 HB THR 6 HB THR 6 -0.910 -7.449 -4.344 36 HG1 THR 6 1HG THR 6 -0.264 -9.694 -3.610 37 HG21 THR 6 3HG2 THR 6 0.986 -6.468 -3.097 38 HG22 THR 6 1HG2 THR 6 1.372 -8.103 -3.687 39 HG23 THR 6 2HG2 THR 6 0.961 -7.849 -1.975 40 H LEU 7 H LEU 7 -2.953 -5.330 -3.967 41 HA LEU 7 HA LEU 7 -1.380 -2.991 -3.212 42 HB2 LEU 7 1HB LEU 7 -2.283 -1.921 -5.059 43 HB3 LEU 7 2HB LEU 7 -2.064 -3.595 -5.589 44 HG LEU 7 HG LEU 7 -4.687 -3.472 -4.570 45 HD11 LEU 7 1HD1 LEU 7 -5.695 -1.616 -5.863 46 HD12 LEU 7 2HD1 LEU 7 -4.570 -1.018 -4.621 47 HD13 LEU 7 3HD1 LEU 7 -4.069 -1.064 -6.328 48 HD21 LEU 7 3HD2 LEU 7 -3.921 -4.827 -6.467 49 HD22 LEU 7 1HD2 LEU 7 -5.321 -3.832 -6.930 50 HD23 LEU 7 2HD2 LEU 7 -3.684 -3.355 -7.439 51 H THR 8 H THR 8 -3.928 -4.500 -1.704 52 HA THR 8 HA THR 8 -5.284 -2.043 -0.864 53 HB THR 8 HB THR 8 -5.868 -4.991 -0.401 54 HG1 THR 8 1HG THR 8 -7.553 -4.506 -2.041 55 HG21 THR 8 3HG2 THR 8 -6.962 -3.595 1.320 56 HG22 THR 8 1HG2 THR 8 -8.149 -4.294 0.194 57 HG23 THR 8 2HG2 THR 8 -7.677 -2.584 0.042 58 H ARG 9 H ARG 9 -2.775 -4.201 0.154 59 HA ARG 9 HA ARG 9 -2.928 -3.264 2.940 60 HB2 ARG 9 1HB ARG 9 -1.173 -5.382 1.664 61 HB3 ARG 9 2HB ARG 9 -1.193 -4.954 3.387 62 HG2 ARG 9 2HG ARG 9 -3.663 -5.544 3.401 63 HG3 ARG 9 1HG ARG 9 -3.447 -6.178 1.754 64 HD2 ARG 9 1HD ARG 9 -3.011 -8.128 2.859 65 HD3 ARG 9 2HD ARG 9 -1.384 -7.424 3.016 66 HE ARG 9 HE ARG 9 -2.951 -6.464 5.145 67 HH11 ARG 9 2HH2 ARG 9 -1.458 -9.468 4.135 68 HH12 ARG 9 1HH2 ARG 9 -1.467 -10.164 5.725 69 HH21 ARG 9 2HH1 ARG 9 -2.958 -7.414 7.236 70 HH22 ARG 9 1HH1 ARG 9 -2.300 -8.999 7.448 71 H TRP 10 H TRP 10 -0.351 -3.558 0.330 72 HA TRP 10 HA TRP 10 1.443 -1.849 1.608 73 HB2 TRP 10 1HB TRP 10 2.610 -2.788 0.004 74 HB3 TRP 10 2HB TRP 10 1.154 -3.229 -0.900 75 HD1 TRP 10 HD TRP 10 0.689 -1.959 -3.061 76 HE1 TRP 10 1HE TRP 10 1.709 0.024 -4.277 77 HE3 TRP 10 3HE TRP 10 3.994 -0.545 0.486 78 HZ2 TRP 10 2HZ TRP 10 3.713 1.945 -3.779 79 HZ3 TRP 10 3HZ TRP 10 5.207 1.611 0.230 80 HH2 TRP 10 HH TRP 10 5.210 2.724 -1.989 81 H ALA 11 H ALA 11 -1.448 -1.055 -0.252 82 HA ALA 11 HA ALA 11 -0.910 1.742 -0.541 83 HB1 ALA 11 1HB ALA 11 -3.364 1.871 -0.995 84 HB2 ALA 11 2HB ALA 11 -3.470 0.130 -0.638 85 HB3 ALA 11 3HB ALA 11 -2.487 0.699 -2.010 86 H HIS 12 H HIS 12 -1.385 0.002 2.276 87 HA HIS 12 HA HIS 12 -2.648 2.220 3.734 88 HB2 HIS 12 1HB HIS 12 -3.776 0.246 4.153 89 HB3 HIS 12 2HB HIS 12 -2.313 -0.743 4.090 90 HD1 HIS 12 1HD HIS 12 -4.356 1.285 6.544 91 HD2 HIS 12 2HD HIS 12 -0.923 -0.997 6.338 92 HE1 HIS 12 1HE HIS 12 -3.482 1.087 8.934 93 HE2 HIS 12 2HE HIS 12 -1.403 -0.392 8.776 94 H TYR 13 H TYR 13 0.429 1.031 2.874 95 HA TYR 13 HA TYR 13 1.850 1.543 5.353 96 HB2 TYR 13 1HB TYR 13 2.182 0.063 2.968 97 HB3 TYR 13 2HB TYR 13 3.440 1.316 2.927 98 HD1 TYR 13 2HD TYR 13 4.901 1.605 5.028 99 HD2 TYR 13 1HD TYR 13 2.380 -1.806 4.352 100 HE1 TYR 13 2HE TYR 13 6.368 0.251 6.476 101 HE2 TYR 13 1HE TYR 13 3.843 -3.179 5.804 102 HH TYR 13 HH TYR 13 6.572 -1.664 7.582 103 H ASN 14 H ASN 14 2.596 2.726 2.059 104 HA ASN 14 HA ASN 14 3.532 5.258 2.830 105 HB2 ASN 14 2HB ASN 14 2.852 3.881 0.293 106 HB3 ASN 14 1HB ASN 14 2.911 5.653 0.257 107 HD21 ASN 14 2HD2 ASN 14 4.638 4.691 -1.289 108 HD22 ASN 14 1HD2 ASN 14 6.244 4.680 -0.607 109 H ALA 15 H ALA 15 0.258 4.237 2.762 110 HA ALA 15 HA ALA 15 -1.161 6.466 1.905 111 HB1 ALA 15 1HB ALA 15 -2.347 5.470 4.304 112 HB2 ALA 15 2HB ALA 15 -1.600 4.095 3.457 113 HB3 ALA 15 3HB ALA 15 -2.793 5.115 2.618 114 H LEU 16 H LEU 16 0.797 6.046 4.802 115 HA LEU 16 HA LEU 16 0.055 8.726 5.777 116 HB2 LEU 16 1HB LEU 16 1.180 6.292 7.097 117 HB3 LEU 16 2HB LEU 16 1.573 7.890 7.761 118 HG LEU 16 HG LEU 16 -1.028 8.265 7.552 119 HD11 LEU 16 1HD1 LEU 16 -1.518 6.120 6.433 120 HD12 LEU 16 2HD1 LEU 16 -2.367 6.274 7.990 121 HD13 LEU 16 3HD1 LEU 16 -0.919 5.246 7.863 122 HD21 LEU 16 3HD2 LEU 16 0.250 8.384 9.614 123 HD22 LEU 16 1HD2 LEU 16 -1.268 7.494 9.888 124 HD23 LEU 16 2HD2 LEU 16 0.269 6.608 9.738 125 H ILE 17 H ILE 17 2.807 6.848 4.503 126 HA ILE 17 HA ILE 17 4.734 8.960 4.968 127 HB ILE 17 HB ILE 17 5.036 6.518 3.190 128 HG12 ILE 17 1HG1 ILE 17 5.753 6.638 6.134 129 HG13 ILE 17 2HG1 ILE 17 4.198 6.000 5.579 130 HG21 ILE 17 1HG2 ILE 17 6.813 8.261 3.075 131 HG22 ILE 17 2HG2 ILE 17 7.036 8.135 4.835 132 HG23 ILE 17 3HG2 ILE 17 7.418 6.746 3.788 133 HD11 ILE 17 3HD1 ILE 17 5.386 4.254 4.277 134 HD12 ILE 17 1HD1 ILE 17 5.799 4.183 6.007 135 HD13 ILE 17 2HD1 ILE 17 6.944 4.900 4.849 136 H ARG 18 H ARG 18 2.158 8.931 3.006 137 HA ARG 18 HA ARG 18 1.382 10.188 1.390 138 HB2 ARG 18 1HB ARG 18 2.960 11.893 2.295 139 HB3 ARG 18 2HB ARG 18 4.144 11.375 1.083 140 HG2 ARG 18 1HG ARG 18 2.868 12.238 -0.701 141 HG3 ARG 18 2HG ARG 18 1.369 12.271 0.271 142 HD2 ARG 18 2HD ARG 18 2.271 14.000 1.717 143 HD3 ARG 18 1HD ARG 18 3.869 13.879 0.944 144 HE ARG 18 HE ARG 18 1.714 14.483 -0.887 145 HH11 ARG 18 2HH2 ARG 18 3.966 15.936 1.376 146 HH12 ARG 18 1HH2 ARG 18 3.994 17.474 0.579 147 HH21 ARG 18 2HH1 ARG 18 1.775 16.506 -1.929 148 HH22 ARG 18 1HH1 ARG 18 2.747 17.785 -1.282 149 H ALA 19 H ALA 19 4.670 9.217 0.496 150 HA ALA 19 HA ALA 19 4.142 7.293 -1.384 151 HB1 ALA 19 1HB ALA 19 3.168 8.997 -2.886 152 HB2 ALA 19 2HB ALA 19 4.694 8.356 -3.541 153 HB3 ALA 19 3HB ALA 19 4.662 9.958 -2.765 154 H PHE 20 H PHE 20 6.293 10.213 -1.364 155 HA PHE 20 HA PHE 20 8.529 10.442 -1.466 156 HB2 PHE 20 2HB PHE 20 8.517 10.300 0.842 157 HB3 PHE 20 1HB PHE 20 8.022 8.600 0.844 158 HD1 PHE 20 1HD PHE 20 10.941 10.860 0.196 159 HD2 PHE 20 2HD PHE 20 9.600 6.832 0.831 160 HE1 PHE 20 1HE PHE 20 13.290 10.123 0.478 161 HE2 PHE 20 2HE PHE 20 11.949 6.091 1.117 162 HZ PHE 20 HZ PHE 20 13.799 7.736 0.933 Start of MODEL 9 1 H1 HIS 1 H HIS 1 -6.099 -13.633 -7.060 2 HA HIS 1 HA HIS 1 -7.375 -12.839 -4.687 3 HB2 HIS 1 2HB HIS 1 -7.838 -15.099 -3.671 4 HB3 HIS 1 1HB HIS 1 -8.967 -14.547 -4.918 5 HD1 HIS 1 1HD HIS 1 -5.676 -16.381 -5.622 6 HD2 HIS 1 2HD HIS 1 -9.770 -16.779 -5.938 7 HE1 HIS 1 1HE HIS 1 -6.080 -18.348 -7.218 8 HE2 HIS 1 2HE HIS 1 -8.625 -18.539 -7.388 9 H GLY 2 H GLY 2 -5.170 -11.977 -4.980 10 HA2 GLY 2 2HA GLY 2 -3.294 -13.066 -3.190 11 HA3 GLY 2 1HA GLY 2 -2.811 -13.509 -4.845 12 H LEU 3 H LEU 3 -2.276 -11.909 -6.354 13 HA LEU 3 HA LEU 3 -1.002 -9.616 -5.402 14 HB2 LEU 3 1HB LEU 3 -0.576 -9.021 -7.666 15 HB3 LEU 3 2HB LEU 3 -0.396 -10.772 -7.480 16 HG LEU 3 HG LEU 3 -3.023 -9.674 -8.440 17 HD11 LEU 3 1HD1 LEU 3 -2.170 -9.693 -10.766 18 HD12 LEU 3 2HD1 LEU 3 -0.530 -10.010 -10.154 19 HD13 LEU 3 3HD1 LEU 3 -1.341 -8.473 -9.770 20 HD21 LEU 3 3HD2 LEU 3 -1.418 -12.160 -9.160 21 HD22 LEU 3 1HD2 LEU 3 -2.773 -12.099 -8.007 22 HD23 LEU 3 2HD2 LEU 3 -3.057 -11.768 -9.732 23 H ALA 4 H ALA 4 -4.248 -9.876 -6.903 24 HA ALA 4 HA ALA 4 -4.981 -7.245 -7.073 25 HB1 ALA 4 1HB ALA 4 -6.277 -9.196 -7.867 26 HB2 ALA 4 2HB ALA 4 -6.690 -9.595 -6.181 27 HB3 ALA 4 3HB ALA 4 -7.274 -8.077 -6.906 28 H SER 5 H SER 5 -4.455 -9.089 -4.179 29 HA SER 5 HA SER 5 -5.641 -7.045 -2.411 30 HB2 SER 5 2HB SER 5 -5.661 -9.886 -2.359 31 HB3 SER 5 1HB SER 5 -4.596 -9.355 -1.033 32 HG SER 5 HG SER 5 -6.765 -9.359 -0.279 33 H THR 6 H THR 6 -2.536 -8.701 -3.272 34 HA THR 6 HA THR 6 -0.837 -7.661 -1.429 35 HB THR 6 HB THR 6 -0.308 -7.922 -4.406 36 HG1 THR 6 1HG THR 6 0.298 -10.149 -3.704 37 HG21 THR 6 3HG2 THR 6 1.542 -8.284 -2.013 38 HG22 THR 6 1HG2 THR 6 1.970 -8.563 -3.718 39 HG23 THR 6 2HG2 THR 6 1.579 -6.920 -3.157 40 H LEU 7 H LEU 7 -2.406 -5.867 -4.075 41 HA LEU 7 HA LEU 7 -0.919 -3.436 -3.492 42 HB2 LEU 7 2HB LEU 7 -2.958 -4.312 -5.499 43 HB3 LEU 7 1HB LEU 7 -2.730 -2.576 -5.190 44 HG LEU 7 HG LEU 7 -0.231 -4.148 -5.512 45 HD11 LEU 7 1HD1 LEU 7 -0.420 -4.207 -7.980 46 HD12 LEU 7 2HD1 LEU 7 -1.656 -5.231 -7.210 47 HD13 LEU 7 3HD1 LEU 7 -2.102 -3.636 -7.862 48 HD21 LEU 7 3HD2 LEU 7 -1.279 -1.542 -6.699 49 HD22 LEU 7 1HD2 LEU 7 0.389 -2.147 -6.836 50 HD23 LEU 7 2HD2 LEU 7 -0.264 -1.693 -5.244 51 H THR 8 H THR 8 -3.386 -4.935 -1.852 52 HA THR 8 HA THR 8 -4.732 -2.465 -1.015 53 HB THR 8 HB THR 8 -5.341 -5.406 -0.533 54 HG1 THR 8 1HG THR 8 -7.048 -4.892 -2.166 55 HG21 THR 8 3HG2 THR 8 -7.118 -2.970 -0.108 56 HG22 THR 8 1HG2 THR 8 -7.611 -4.672 0.069 57 HG23 THR 8 2HG2 THR 8 -6.405 -3.974 1.177 58 H ARG 9 H ARG 9 -2.258 -4.703 -0.036 59 HA ARG 9 HA ARG 9 -2.357 -3.902 2.766 60 HB2 ARG 9 1HB ARG 9 -0.626 -5.834 1.211 61 HB3 ARG 9 2HB ARG 9 -0.353 -5.442 2.924 62 HG2 ARG 9 1HG ARG 9 -3.049 -5.957 2.913 63 HG3 ARG 9 2HG ARG 9 -2.473 -7.085 1.662 64 HD2 ARG 9 1HD ARG 9 -0.895 -8.092 3.192 65 HD3 ARG 9 2HD ARG 9 -1.196 -6.833 4.416 66 HE ARG 9 HE ARG 9 -2.842 -9.135 3.786 67 HH11 ARG 9 2HH2 ARG 9 -2.980 -5.942 5.312 68 HH12 ARG 9 1HH2 ARG 9 -4.386 -6.340 6.240 69 HH21 ARG 9 2HH1 ARG 9 -4.680 -9.566 5.013 70 HH22 ARG 9 1HH1 ARG 9 -5.327 -8.351 6.061 71 H TRP 10 H TRP 10 0.167 -3.780 0.127 72 HA TRP 10 HA TRP 10 1.883 -2.049 1.497 73 HB2 TRP 10 1HB TRP 10 3.057 -2.799 -0.205 74 HB3 TRP 10 2HB TRP 10 1.603 -3.268 -1.098 75 HD1 TRP 10 HD TRP 10 0.881 -1.786 -3.081 76 HE1 TRP 10 1HE TRP 10 1.786 0.309 -4.194 77 HE3 TRP 10 3HE TRP 10 4.451 -0.642 0.301 78 HZ2 TRP 10 2HZ TRP 10 3.810 2.214 -3.686 79 HZ3 TRP 10 3HZ TRP 10 5.644 1.529 0.132 80 HH2 TRP 10 HH TRP 10 5.374 2.920 -1.904 81 H ALA 11 H ALA 11 -1.083 -1.365 -0.256 82 HA ALA 11 HA ALA 11 -0.858 1.468 -0.418 83 HB1 ALA 11 1HB ALA 11 -3.404 1.235 -0.647 84 HB2 ALA 11 2HB ALA 11 -3.127 -0.521 -0.560 85 HB3 ALA 11 3HB ALA 11 -2.390 0.433 -1.870 86 H HIS 12 H HIS 12 -1.090 -0.487 2.337 87 HA HIS 12 HA HIS 12 -2.388 1.627 3.936 88 HB2 HIS 12 1HB HIS 12 -2.314 -1.328 3.981 89 HB3 HIS 12 2HB HIS 12 -2.114 -0.555 5.567 90 HD1 HIS 12 1HD HIS 12 -4.157 0.865 6.412 91 HD2 HIS 12 2HD HIS 12 -4.753 -1.091 2.825 92 HE1 HIS 12 1HE HIS 12 -6.681 0.909 5.985 93 HE2 HIS 12 2HE HIS 12 -7.006 -0.322 3.767 94 H TYR 13 H TYR 13 0.583 1.007 2.892 95 HA TYR 13 HA TYR 13 1.959 1.580 5.447 96 HB2 TYR 13 1HB TYR 13 2.650 0.062 2.987 97 HB3 TYR 13 2HB TYR 13 3.956 1.024 3.709 98 HD1 TYR 13 1HD TYR 13 3.486 0.835 6.590 99 HD2 TYR 13 2HD TYR 13 3.001 -2.127 3.515 100 HE1 TYR 13 1HE TYR 13 4.131 -0.920 8.196 101 HE2 TYR 13 2HE TYR 13 3.680 -3.890 5.102 102 HH TYR 13 HH TYR 13 4.027 -4.383 7.241 103 H ASN 14 H ASN 14 2.538 2.267 1.948 104 HA ASN 14 HA ASN 14 3.904 4.651 2.300 105 HB2 ASN 14 2HB ASN 14 3.963 3.528 0.187 106 HB3 ASN 14 1HB ASN 14 2.211 3.730 -0.030 107 HD21 ASN 14 2HD2 ASN 14 5.101 5.849 0.695 108 HD22 ASN 14 1HD2 ASN 14 4.539 7.110 -0.352 109 H ALA 15 H ALA 15 0.461 4.129 2.726 110 HA ALA 15 HA ALA 15 -0.630 6.642 2.369 111 HB1 ALA 15 1HB ALA 15 -2.195 5.927 4.157 112 HB2 ALA 15 2HB ALA 15 -1.091 4.591 4.564 113 HB3 ALA 15 3HB ALA 15 -1.882 4.637 2.970 114 H LEU 16 H LEU 16 1.654 5.597 4.874 115 HA LEU 16 HA LEU 16 1.510 8.216 6.218 116 HB2 LEU 16 2HB LEU 16 2.038 5.507 7.080 117 HB3 LEU 16 1HB LEU 16 3.401 6.569 7.493 118 HG LEU 16 HG LEU 16 1.475 8.198 8.269 119 HD11 LEU 16 1HD1 LEU 16 -0.427 7.008 9.293 120 HD12 LEU 16 2HD1 LEU 16 0.137 5.488 8.556 121 HD13 LEU 16 3HD1 LEU 16 -0.403 6.832 7.521 122 HD21 LEU 16 3HD2 LEU 16 3.257 7.354 9.689 123 HD22 LEU 16 1HD2 LEU 16 1.703 7.288 10.554 124 HD23 LEU 16 2HD2 LEU 16 2.408 5.801 9.877 125 H ILE 17 H ILE 17 3.561 6.333 4.074 126 HA ILE 17 HA ILE 17 5.947 7.988 4.560 127 HB ILE 17 HB ILE 17 5.667 5.711 2.571 128 HG12 ILE 17 1HG1 ILE 17 6.755 5.389 5.379 129 HG13 ILE 17 2HG1 ILE 17 5.056 5.056 5.006 130 HG21 ILE 17 1HG2 ILE 17 7.646 7.215 2.394 131 HG22 ILE 17 2HG2 ILE 17 8.051 6.862 4.090 132 HG23 ILE 17 3HG2 ILE 17 8.109 5.564 2.873 133 HD11 ILE 17 3HD1 ILE 17 5.763 3.325 3.372 134 HD12 ILE 17 1HD1 ILE 17 6.388 2.984 5.003 135 HD13 ILE 17 2HD1 ILE 17 7.465 3.664 3.760 136 H ARG 18 H ARG 18 3.125 8.526 3.019 137 HA ARG 18 HA ARG 18 4.339 10.037 0.772 138 HB2 ARG 18 2HB ARG 18 2.747 7.950 0.408 139 HB3 ARG 18 1HB ARG 18 1.480 9.077 0.926 140 HG2 ARG 18 1HG ARG 18 3.077 10.416 -1.032 141 HG3 ARG 18 2HG ARG 18 2.672 8.803 -1.664 142 HD2 ARG 18 2HD ARG 18 0.254 9.326 -0.859 143 HD3 ARG 18 1HD ARG 18 0.803 11.020 -0.781 144 HE ARG 18 HE ARG 18 1.599 9.886 -3.246 145 HH11 ARG 18 2HH2 ARG 18 -1.368 10.957 -1.705 146 HH12 ARG 18 1HH2 ARG 18 -2.195 11.238 -3.202 147 HH21 ARG 18 2HH1 ARG 18 0.483 10.266 -5.194 148 HH22 ARG 18 1HH1 ARG 18 -1.144 10.855 -5.146 149 H ALA 19 H ALA 19 3.876 12.082 0.704 150 HA ALA 19 HA ALA 19 1.655 13.464 1.739 151 HB1 ALA 19 1HB ALA 19 2.647 13.009 3.971 152 HB2 ALA 19 2HB ALA 19 4.158 13.791 3.447 153 HB3 ALA 19 3HB ALA 19 2.662 14.745 3.579 154 H PHE 20 H PHE 20 5.213 13.840 1.392 155 HA PHE 20 HA PHE 20 4.855 16.332 -0.146 156 HB2 PHE 20 2HB PHE 20 6.489 15.840 1.894 157 HB3 PHE 20 1HB PHE 20 7.500 15.126 0.625 158 HD1 PHE 20 2HD PHE 20 8.075 16.648 -1.444 159 HD2 PHE 20 1HD PHE 20 6.578 18.124 2.302 160 HE1 PHE 20 2HE PHE 20 8.739 18.927 -2.087 161 HE2 PHE 20 1HE PHE 20 7.424 20.381 1.736 162 HZ PHE 20 HZ PHE 20 8.495 20.795 -0.465 Start of MODEL 10 1 H1 HIS 1 H HIS 1 -6.515 -12.968 -7.634 2 HA HIS 1 HA HIS 1 -7.458 -11.788 -5.252 3 HB2 HIS 1 1HB HIS 1 -9.260 -13.576 -5.836 4 HB3 HIS 1 2HB HIS 1 -8.078 -14.733 -5.211 5 HD1 HIS 1 1HD HIS 1 -10.210 -15.025 -3.411 6 HD2 HIS 1 2HD HIS 1 -7.980 -11.559 -3.209 7 HE1 HIS 1 1HE HIS 1 -10.843 -13.894 -1.213 8 HE2 HIS 1 2HE HIS 1 -9.452 -11.750 -1.134 9 H GLY 2 H GLY 2 -5.275 -11.281 -5.163 10 HA2 GLY 2 1HA GLY 2 -3.585 -12.885 -3.608 11 HA3 GLY 2 2HA GLY 2 -3.111 -13.095 -5.307 12 H LEU 3 H LEU 3 -2.176 -11.361 -6.461 13 HA LEU 3 HA LEU 3 -0.840 -9.373 -5.032 14 HB2 LEU 3 2HB LEU 3 -0.101 -8.490 -7.097 15 HB3 LEU 3 1HB LEU 3 -0.188 -10.251 -7.263 16 HG LEU 3 HG LEU 3 -2.664 -8.915 -8.076 17 HD11 LEU 3 1HD1 LEU 3 -1.739 -7.952 -10.161 18 HD12 LEU 3 2HD1 LEU 3 -1.111 -7.129 -8.713 19 HD13 LEU 3 3HD1 LEU 3 -0.093 -8.303 -9.581 20 HD21 LEU 3 3HD2 LEU 3 -0.739 -10.798 -9.490 21 HD22 LEU 3 1HD2 LEU 3 -2.371 -10.366 -10.054 22 HD23 LEU 3 2HD2 LEU 3 -2.165 -11.275 -8.538 23 H ALA 4 H ALA 4 -4.023 -9.135 -6.674 24 HA ALA 4 HA ALA 4 -4.501 -6.441 -6.454 25 HB1 ALA 4 1HB ALA 4 -5.971 -8.101 -7.543 26 HB2 ALA 4 2HB ALA 4 -6.458 -8.707 -5.942 27 HB3 ALA 4 3HB ALA 4 -6.868 -7.044 -6.428 28 H SER 5 H SER 5 -4.238 -8.755 -3.848 29 HA SER 5 HA SER 5 -5.332 -6.931 -1.823 30 HB2 SER 5 1HB SER 5 -6.030 -9.317 -1.804 31 HB3 SER 5 2HB SER 5 -4.329 -9.791 -1.583 32 HG SER 5 HG SER 5 -5.439 -9.652 0.467 33 H THR 6 H THR 6 -2.242 -8.164 -3.099 34 HA THR 6 HA THR 6 -0.586 -7.502 -0.917 35 HB THR 6 HB THR 6 -0.093 -8.845 -3.109 36 HG1 THR 6 1HG THR 6 2.210 -8.339 -2.629 37 HG21 THR 6 3HG2 THR 6 0.476 -7.755 -4.979 38 HG22 THR 6 1HG2 THR 6 1.777 -6.931 -4.084 39 HG23 THR 6 2HG2 THR 6 0.163 -6.189 -4.193 40 H LEU 7 H LEU 7 -2.141 -5.508 -3.347 41 HA LEU 7 HA LEU 7 -0.656 -3.127 -2.564 42 HB2 LEU 7 2HB LEU 7 -1.404 -2.189 -4.471 43 HB3 LEU 7 1HB LEU 7 -1.539 -3.889 -4.925 44 HG LEU 7 HG LEU 7 -4.030 -3.406 -3.891 45 HD11 LEU 7 1HD1 LEU 7 -3.539 -0.990 -3.665 46 HD12 LEU 7 2HD1 LEU 7 -4.824 -1.292 -4.859 47 HD13 LEU 7 3HD1 LEU 7 -3.174 -0.908 -5.405 48 HD21 LEU 7 3HD2 LEU 7 -4.782 -3.411 -6.225 49 HD22 LEU 7 1HD2 LEU 7 -3.469 -4.588 -5.986 50 HD23 LEU 7 2HD2 LEU 7 -3.131 -3.027 -6.770 51 H THR 8 H THR 8 -3.156 -4.823 -1.093 52 HA THR 8 HA THR 8 -4.586 -2.443 -0.158 53 HB THR 8 HB THR 8 -5.075 -5.418 0.250 54 HG1 THR 8 1HG THR 8 -6.747 -4.971 -1.424 55 HG21 THR 8 3HG2 THR 8 -6.241 -4.044 1.945 56 HG22 THR 8 1HG2 THR 8 -7.387 -4.779 0.798 57 HG23 THR 8 2HG2 THR 8 -6.959 -3.058 0.647 58 H ARG 9 H ARG 9 -2.010 -4.526 0.750 59 HA ARG 9 HA ARG 9 -2.129 -3.808 3.596 60 HB2 ARG 9 1HB ARG 9 -0.565 -5.819 1.951 61 HB3 ARG 9 2HB ARG 9 -0.203 -5.487 3.661 62 HG2 ARG 9 2HG ARG 9 -3.043 -6.081 2.850 63 HG3 ARG 9 1HG ARG 9 -1.885 -7.422 2.990 64 HD2 ARG 9 1HD ARG 9 -1.919 -5.464 5.249 65 HD3 ARG 9 2HD ARG 9 -3.347 -6.518 5.086 66 HE ARG 9 HE ARG 9 -0.613 -7.307 5.742 67 HH11 ARG 9 2HH2 ARG 9 -3.729 -8.463 4.625 68 HH12 ARG 9 1HH2 ARG 9 -3.432 -10.114 5.066 69 HH21 ARG 9 2HH1 ARG 9 -0.241 -9.505 6.302 70 HH22 ARG 9 1HH1 ARG 9 -1.476 -10.680 6.000 71 H TRP 10 H TRP 10 0.401 -3.866 0.944 72 HA TRP 10 HA TRP 10 2.174 -2.178 2.269 73 HB2 TRP 10 2HB TRP 10 3.339 -3.039 0.611 74 HB3 TRP 10 1HB TRP 10 1.878 -3.429 -0.305 75 HD1 TRP 10 HD TRP 10 1.339 -2.042 -2.356 76 HE1 TRP 10 1HE TRP 10 2.351 -0.025 -3.516 77 HE3 TRP 10 3HE TRP 10 4.769 -0.830 1.140 78 HZ2 TRP 10 2HZ TRP 10 4.397 1.851 -2.995 79 HZ3 TRP 10 3HZ TRP 10 6.021 1.305 0.936 80 HH2 TRP 10 HH TRP 10 5.891 2.603 -1.172 81 H ALA 11 H ALA 11 -0.746 -1.351 0.453 82 HA ALA 11 HA ALA 11 -0.218 1.465 0.273 83 HB1 ALA 11 1HB ALA 11 -2.609 1.638 -0.296 84 HB2 ALA 11 2HB ALA 11 -2.809 -0.090 0.081 85 HB3 ALA 11 3HB ALA 11 -1.761 0.411 -1.268 86 H HIS 12 H HIS 12 -0.682 -0.365 3.010 87 HA HIS 12 HA HIS 12 -1.977 1.842 4.490 88 HB2 HIS 12 1HB HIS 12 -2.041 -1.099 4.598 89 HB3 HIS 12 2HB HIS 12 -1.782 -0.337 6.178 90 HD1 HIS 12 1HD HIS 12 -3.959 -0.013 7.320 91 HD2 HIS 12 2HD HIS 12 -4.292 0.414 3.231 92 HE1 HIS 12 1HE HIS 12 -6.408 0.560 6.861 93 HE2 HIS 12 2HE HIS 12 -6.573 0.813 4.321 94 H TYR 13 H TYR 13 0.994 1.143 3.536 95 HA TYR 13 HA TYR 13 2.332 1.717 6.109 96 HB2 TYR 13 1HB TYR 13 2.954 0.132 3.698 97 HB3 TYR 13 2HB TYR 13 4.298 1.144 4.268 98 HD1 TYR 13 2HD TYR 13 4.491 1.137 6.972 99 HD2 TYR 13 1HD TYR 13 2.905 -2.024 4.534 100 HE1 TYR 13 2HE TYR 13 5.262 -0.506 8.633 101 HE2 TYR 13 1HE TYR 13 3.656 -3.688 6.209 102 HH TYR 13 HH TYR 13 5.126 -2.608 9.309 103 H ASN 14 H ASN 14 2.891 2.421 2.636 104 HA ASN 14 HA ASN 14 4.297 4.866 2.998 105 HB2 ASN 14 2HB ASN 14 4.021 5.055 0.568 106 HB3 ASN 14 1HB ASN 14 4.536 3.420 1.030 107 HD21 ASN 14 2HD2 ASN 14 2.438 5.097 -0.938 108 HD22 ASN 14 1HD2 ASN 14 1.208 3.860 -1.089 109 H ALA 15 H ALA 15 0.929 4.133 3.304 110 HA ALA 15 HA ALA 15 -0.408 6.405 2.489 111 HB1 ALA 15 1HB ALA 15 -1.418 4.363 3.453 112 HB2 ALA 15 2HB ALA 15 -0.763 4.799 5.050 113 HB3 ALA 15 3HB ALA 15 -1.990 5.833 4.279 114 H LEU 16 H LEU 16 1.846 6.024 5.192 115 HA LEU 16 HA LEU 16 1.413 8.826 6.011 116 HB2 LEU 16 2HB LEU 16 1.765 6.455 7.450 117 HB3 LEU 16 1HB LEU 16 3.317 7.295 7.583 118 HG LEU 16 HG LEU 16 1.840 7.820 9.446 119 HD11 LEU 16 1HD1 LEU 16 3.464 9.519 8.693 120 HD12 LEU 16 2HD1 LEU 16 2.202 10.255 7.677 121 HD13 LEU 16 3HD1 LEU 16 2.021 10.236 9.448 122 HD21 LEU 16 3HD2 LEU 16 -0.045 9.081 7.435 123 HD22 LEU 16 1HD2 LEU 16 -0.321 7.541 8.284 124 HD23 LEU 16 2HD2 LEU 16 -0.226 9.061 9.205 125 H ILE 17 H ILE 17 3.859 6.638 4.598 126 HA ILE 17 HA ILE 17 5.972 8.602 4.671 127 HB ILE 17 HB ILE 17 5.865 6.037 3.046 128 HG12 ILE 17 1HG1 ILE 17 6.962 6.245 5.860 129 HG13 ILE 17 2HG1 ILE 17 5.279 5.778 5.568 130 HG21 ILE 17 1HG2 ILE 17 7.761 7.598 2.619 131 HG22 ILE 17 2HG2 ILE 17 8.308 6.078 3.368 132 HG23 ILE 17 3HG2 ILE 17 8.171 7.556 4.351 133 HD11 ILE 17 3HD1 ILE 17 6.058 3.832 4.239 134 HD12 ILE 17 1HD1 ILE 17 6.705 3.798 5.897 135 HD13 ILE 17 2HD1 ILE 17 7.745 4.307 4.546 136 H ARG 18 H ARG 18 3.192 8.745 2.977 137 HA ARG 18 HA ARG 18 2.398 9.664 1.136 138 HB2 ARG 18 1HB ARG 18 4.967 11.126 1.325 139 HB3 ARG 18 2HB ARG 18 4.179 11.117 -0.265 140 HG2 ARG 18 2HG ARG 18 2.096 11.968 0.767 141 HG3 ARG 18 1HG ARG 18 2.892 11.973 2.356 142 HD2 ARG 18 2HD ARG 18 3.050 14.210 1.618 143 HD3 ARG 18 1HD ARG 18 4.649 13.515 1.295 144 HE ARG 18 HE ARG 18 2.973 13.275 -1.003 145 HH11 ARG 18 2HH2 ARG 18 5.071 15.534 0.658 146 HH12 ARG 18 1HH2 ARG 18 5.241 16.584 -0.712 147 HH21 ARG 18 2HH1 ARG 18 3.235 14.675 -2.797 148 HH22 ARG 18 1HH1 ARG 18 4.197 16.102 -2.626 149 H ALA 19 H ALA 19 1.844 8.179 -0.321 150 HA ALA 19 HA ALA 19 3.464 6.414 -1.690 151 HB1 ALA 19 1HB ALA 19 1.139 7.667 -3.133 152 HB2 ALA 19 2HB ALA 19 0.843 6.768 -1.626 153 HB3 ALA 19 3HB ALA 19 1.612 5.956 -3.011 154 H PHE 20 H PHE 20 2.527 9.712 -2.718 155 HA PHE 20 HA PHE 20 4.408 9.616 -4.988 156 HB2 PHE 20 1HB PHE 20 1.820 10.376 -4.838 157 HB3 PHE 20 2HB PHE 20 2.588 11.926 -4.454 158 HD1 PHE 20 2HD PHE 20 4.896 12.182 -6.210 159 HD2 PHE 20 1HD PHE 20 1.114 10.277 -6.961 160 HE1 PHE 20 2HE PHE 20 5.205 12.517 -8.637 161 HE2 PHE 20 1HE PHE 20 1.441 10.591 -9.396 162 HZ PHE 20 HZ PHE 20 3.470 11.747 -10.235 Start of MODEL 11 1 H1 HIS 1 H HIS 1 -7.056 -14.032 -7.829 2 HA HIS 1 HA HIS 1 -7.638 -11.966 -6.015 3 HB2 HIS 1 1HB HIS 1 -8.434 -13.167 -4.052 4 HB3 HIS 1 2HB HIS 1 -9.599 -13.229 -5.381 5 HD1 HIS 1 1HD HIS 1 -8.722 -15.375 -2.839 6 HD2 HIS 1 2HD HIS 1 -8.765 -15.793 -6.942 7 HE1 HIS 1 1HE HIS 1 -8.814 -17.882 -3.301 8 HE2 HIS 1 2HE HIS 1 -8.864 -18.097 -5.850 9 H GLY 2 H GLY 2 -5.580 -11.397 -5.693 10 HA2 GLY 2 2HA GLY 2 -3.837 -12.857 -4.029 11 HA3 GLY 2 1HA GLY 2 -3.366 -13.140 -5.718 12 H LEU 3 H LEU 3 -2.569 -11.429 -6.998 13 HA LEU 3 HA LEU 3 -1.223 -9.349 -5.711 14 HB2 LEU 3 2HB LEU 3 -0.618 -8.518 -7.848 15 HB3 LEU 3 1HB LEU 3 -0.618 -10.288 -7.917 16 HG LEU 3 HG LEU 3 -3.151 -8.971 -8.730 17 HD11 LEU 3 1HD1 LEU 3 -2.261 -8.396 -10.969 18 HD12 LEU 3 2HD1 LEU 3 -0.619 -8.791 -10.410 19 HD13 LEU 3 3HD1 LEU 3 -1.499 -7.425 -9.686 20 HD21 LEU 3 3HD2 LEU 3 -3.078 -10.707 -10.474 21 HD22 LEU 3 1HD2 LEU 3 -2.808 -11.418 -8.864 22 HD23 LEU 3 2HD2 LEU 3 -1.433 -11.162 -9.965 23 H ALA 4 H ALA 4 -4.459 -9.250 -7.277 24 HA ALA 4 HA ALA 4 -5.009 -6.570 -7.108 25 HB1 ALA 4 1HB ALA 4 -6.454 -8.298 -8.122 26 HB2 ALA 4 2HB ALA 4 -6.894 -8.872 -6.495 27 HB3 ALA 4 3HB ALA 4 -7.356 -7.233 -7.016 28 H SER 5 H SER 5 -4.585 -8.784 -4.453 29 HA SER 5 HA SER 5 -5.713 -6.936 -2.460 30 HB2 SER 5 2HB SER 5 -6.023 -9.604 -2.677 31 HB3 SER 5 1HB SER 5 -4.529 -9.570 -1.708 32 HG SER 5 HG SER 5 -6.416 -9.496 -0.336 33 H THR 6 H THR 6 -2.625 -8.163 -3.745 34 HA THR 6 HA THR 6 -0.936 -7.423 -1.617 35 HB THR 6 HB THR 6 -0.469 -8.822 -3.778 36 HG1 THR 6 1HG THR 6 1.839 -8.257 -3.377 37 HG21 THR 6 3HG2 THR 6 -0.275 -6.194 -4.948 38 HG22 THR 6 1HG2 THR 6 1.346 -6.924 -4.867 39 HG23 THR 6 2HG2 THR 6 0.025 -7.781 -5.696 40 H LEU 7 H LEU 7 -2.545 -5.506 -4.089 41 HA LEU 7 HA LEU 7 -1.058 -3.100 -3.383 42 HB2 LEU 7 2HB LEU 7 -1.989 -2.124 -5.248 43 HB3 LEU 7 1HB LEU 7 -1.829 -3.818 -5.725 44 HG LEU 7 HG LEU 7 -4.398 -3.691 -4.675 45 HD11 LEU 7 1HD1 LEU 7 -5.453 -1.784 -5.852 46 HD12 LEU 7 2HD1 LEU 7 -3.844 -1.201 -6.339 47 HD13 LEU 7 3HD1 LEU 7 -4.294 -1.235 -4.617 48 HD21 LEU 7 3HD2 LEU 7 -5.105 -3.974 -7.011 49 HD22 LEU 7 1HD2 LEU 7 -3.644 -4.935 -6.673 50 HD23 LEU 7 2HD2 LEU 7 -3.513 -3.404 -7.572 51 H THR 8 H THR 8 -3.511 -4.753 -1.843 52 HA THR 8 HA THR 8 -4.948 -2.369 -0.930 53 HB THR 8 HB THR 8 -5.454 -5.321 -0.398 54 HG1 THR 8 1HG THR 8 -7.019 -5.056 -2.180 55 HG21 THR 8 3HG2 THR 8 -7.324 -2.918 -0.283 56 HG22 THR 8 1HG2 THR 8 -7.782 -4.614 -0.000 57 HG23 THR 8 2HG2 THR 8 -6.673 -3.792 1.125 58 H ARG 9 H ARG 9 -2.373 -4.462 -0.012 59 HA ARG 9 HA ARG 9 -2.471 -3.765 2.832 60 HB2 ARG 9 2HB ARG 9 -0.816 -5.664 1.141 61 HB3 ARG 9 1HB ARG 9 -0.484 -5.359 2.860 62 HG2 ARG 9 1HG ARG 9 -3.306 -6.021 2.146 63 HG3 ARG 9 2HG ARG 9 -2.122 -7.337 1.999 64 HD2 ARG 9 2HD ARG 9 -1.888 -5.756 4.497 65 HD3 ARG 9 1HD ARG 9 -3.416 -6.660 4.331 66 HE ARG 9 HE ARG 9 -1.424 -8.396 3.516 67 HH11 ARG 9 2HH2 ARG 9 -1.988 -6.707 6.547 68 HH12 ARG 9 1HH2 ARG 9 -1.342 -7.990 7.516 69 HH21 ARG 9 2HH1 ARG 9 -0.587 -10.050 4.825 70 HH22 ARG 9 1HH1 ARG 9 -0.554 -9.844 6.543 71 H TRP 10 H TRP 10 0.043 -3.650 0.156 72 HA TRP 10 HA TRP 10 1.736 -1.885 1.491 73 HB2 TRP 10 1HB TRP 10 2.920 -2.662 -0.189 74 HB3 TRP 10 2HB TRP 10 1.473 -3.137 -1.090 75 HD1 TRP 10 HD TRP 10 0.821 -1.726 -3.126 76 HE1 TRP 10 1HE TRP 10 1.729 0.354 -4.261 77 HE3 TRP 10 3HE TRP 10 4.276 -0.463 0.325 78 HZ2 TRP 10 2HZ TRP 10 3.713 2.296 -3.746 79 HZ3 TRP 10 3HZ TRP 10 5.460 1.715 0.129 80 HH2 TRP 10 HH TRP 10 5.228 3.055 -1.940 81 H ALA 11 H ALA 11 -1.228 -1.198 -0.279 82 HA ALA 11 HA ALA 11 -0.930 1.636 -0.457 83 HB1 ALA 11 1HB ALA 11 -3.437 1.542 -0.775 84 HB2 ALA 11 2HB ALA 11 -2.472 0.580 -1.919 85 HB3 ALA 11 3HB ALA 11 -3.313 -0.223 -0.572 86 H HIS 12 H HIS 12 -1.222 -0.267 2.299 87 HA HIS 12 HA HIS 12 -2.580 1.804 3.887 88 HB2 HIS 12 2HB HIS 12 -3.565 -0.291 4.193 89 HB3 HIS 12 1HB HIS 12 -2.018 -1.140 4.103 90 HD1 HIS 12 1HD HIS 12 -4.213 0.608 6.642 91 HD2 HIS 12 2HD HIS 12 -0.624 -1.404 6.326 92 HE1 HIS 12 1HE HIS 12 -3.314 0.371 9.019 93 HE2 HIS 12 2HE HIS 12 -1.131 -0.944 8.792 94 H TYR 13 H TYR 13 0.541 0.917 2.886 95 HA TYR 13 HA TYR 13 1.878 1.561 5.432 96 HB2 TYR 13 2HB TYR 13 2.222 -0.467 3.685 97 HB3 TYR 13 1HB TYR 13 3.313 0.725 2.942 98 HD1 TYR 13 2HD TYR 13 2.588 -1.287 5.910 99 HD2 TYR 13 1HD TYR 13 5.342 1.503 4.154 100 HE1 TYR 13 2HE TYR 13 4.328 -2.038 7.484 101 HE2 TYR 13 1HE TYR 13 7.088 0.788 5.758 102 HH TYR 13 HH TYR 13 6.316 -1.588 8.343 103 H ASN 14 H ASN 14 2.606 2.208 1.942 104 HA ASN 14 HA ASN 14 3.804 4.702 2.286 105 HB2 ASN 14 1HB ASN 14 4.042 3.451 0.244 106 HB3 ASN 14 2HB ASN 14 2.301 3.563 -0.084 107 HD21 ASN 14 2HD2 ASN 14 1.486 5.368 -1.083 108 HD22 ASN 14 1HD2 ASN 14 2.476 6.734 -1.517 109 H ALA 15 H ALA 15 0.430 3.993 2.773 110 HA ALA 15 HA ALA 15 -0.878 6.292 1.932 111 HB1 ALA 15 1HB ALA 15 -2.406 5.811 3.823 112 HB2 ALA 15 2HB ALA 15 -1.210 4.666 4.478 113 HB3 ALA 15 3HB ALA 15 -1.980 4.347 2.905 114 H LEU 16 H LEU 16 1.467 5.924 4.541 115 HA LEU 16 HA LEU 16 1.109 8.731 5.376 116 HB2 LEU 16 2HB LEU 16 1.554 6.321 6.782 117 HB3 LEU 16 1HB LEU 16 3.062 7.252 6.898 118 HG LEU 16 HG LEU 16 0.343 8.470 7.473 119 HD11 LEU 16 1HD1 LEU 16 0.730 6.541 8.978 120 HD12 LEU 16 2HD1 LEU 16 0.805 8.086 9.858 121 HD13 LEU 16 3HD1 LEU 16 2.306 7.226 9.440 122 HD21 LEU 16 3HD2 LEU 16 3.163 9.274 8.304 123 HD22 LEU 16 1HD2 LEU 16 2.200 10.055 7.029 124 HD23 LEU 16 2HD2 LEU 16 1.662 10.133 8.723 125 H ILE 17 H ILE 17 3.471 6.515 3.855 126 HA ILE 17 HA ILE 17 5.614 8.466 3.824 127 HB ILE 17 HB ILE 17 5.382 5.852 2.327 128 HG12 ILE 17 1HG1 ILE 17 4.935 5.261 4.583 129 HG13 ILE 17 2HG1 ILE 17 6.569 4.738 4.164 130 HG21 ILE 17 1HG2 ILE 17 7.253 7.329 1.656 131 HG22 ILE 17 2HG2 ILE 17 7.871 7.260 3.324 132 HG23 ILE 17 3HG2 ILE 17 7.791 5.777 2.343 133 HD11 ILE 17 3HD1 ILE 17 5.846 7.148 5.881 134 HD12 ILE 17 1HD1 ILE 17 6.474 5.588 6.463 135 HD13 ILE 17 2HD1 ILE 17 7.499 6.642 5.458 136 H ARG 18 H ARG 18 2.762 8.481 2.225 137 HA ARG 18 HA ARG 18 3.574 9.010 -0.484 138 HB2 ARG 18 1HB ARG 18 1.310 8.090 0.391 139 HB3 ARG 18 2HB ARG 18 0.948 9.774 0.837 140 HG2 ARG 18 2HG ARG 18 1.692 10.313 -1.618 141 HG3 ARG 18 1HG ARG 18 1.417 8.582 -1.899 142 HD2 ARG 18 1HD ARG 18 -0.856 8.787 -1.774 143 HD3 ARG 18 2HD ARG 18 -0.778 10.028 -0.497 144 HE ARG 18 HE ARG 18 -0.596 11.676 -2.090 145 HH11 ARG 18 2HH2 ARG 18 -0.301 8.620 -3.815 146 HH12 ARG 18 1HH2 ARG 18 -0.406 9.367 -5.378 147 HH21 ARG 18 2HH1 ARG 18 -0.735 12.593 -4.149 148 HH22 ARG 18 1HH1 ARG 18 -0.656 11.583 -5.551 149 H ALA 19 H ALA 19 3.617 10.975 -1.511 150 HA ALA 19 HA ALA 19 4.188 13.112 -1.843 151 HB1 ALA 19 1HB ALA 19 2.865 14.861 -0.695 152 HB2 ALA 19 2HB ALA 19 1.851 13.538 -1.317 153 HB3 ALA 19 3HB ALA 19 2.228 13.627 0.419 154 H PHE 20 H PHE 20 6.135 11.888 -0.824 155 HA PHE 20 HA PHE 20 7.280 13.616 1.296 156 HB2 PHE 20 2HB PHE 20 6.649 11.059 1.641 157 HB3 PHE 20 1HB PHE 20 8.191 10.797 0.799 158 HD1 PHE 20 1HD PHE 20 6.597 12.360 3.756 159 HD2 PHE 20 2HD PHE 20 10.302 11.224 1.905 160 HE1 PHE 20 1HE PHE 20 7.775 12.705 5.908 161 HE2 PHE 20 2HE PHE 20 11.487 11.582 4.051 162 HZ PHE 20 HZ PHE 20 10.232 12.364 6.047 Start of MODEL 12 1 H1 HIS 1 H HIS 1 -7.011 -12.156 -3.493 2 HA HIS 1 HA HIS 1 -7.217 -14.006 -5.629 3 HB2 HIS 1 2HB HIS 1 -8.055 -12.148 -6.946 4 HB3 HIS 1 1HB HIS 1 -6.645 -11.171 -6.518 5 HD1 HIS 1 1HD HIS 1 -5.638 -10.928 -8.902 6 HD2 HIS 1 2HD HIS 1 -6.485 -14.829 -7.847 7 HE1 HIS 1 1HE HIS 1 -4.594 -12.387 -10.709 8 HE2 HIS 1 2HE HIS 1 -5.145 -14.788 -10.029 9 H GLY 2 H GLY 2 -4.993 -11.187 -5.133 10 HA2 GLY 2 2HA GLY 2 -3.024 -12.521 -3.636 11 HA3 GLY 2 1HA GLY 2 -2.582 -12.637 -5.354 12 H LEU 3 H LEU 3 -2.192 -10.756 -6.566 13 HA LEU 3 HA LEU 3 -0.981 -8.612 -5.257 14 HB2 LEU 3 2HB LEU 3 -0.654 -7.605 -7.383 15 HB3 LEU 3 1HB LEU 3 -0.429 -9.354 -7.531 16 HG LEU 3 HG LEU 3 -3.120 -8.197 -8.180 17 HD11 LEU 3 1HD1 LEU 3 -2.359 -7.760 -10.497 18 HD12 LEU 3 2HD1 LEU 3 -1.530 -6.711 -9.323 19 HD13 LEU 3 3HD1 LEU 3 -0.686 -8.120 -10.008 20 HD21 LEU 3 3HD2 LEU 3 -1.459 -10.447 -9.389 21 HD22 LEU 3 1HD2 LEU 3 -2.770 -10.649 -8.202 22 HD23 LEU 3 2HD2 LEU 3 -3.131 -10.025 -9.830 23 H ALA 4 H ALA 4 -4.274 -8.762 -6.659 24 HA ALA 4 HA ALA 4 -5.107 -6.169 -6.322 25 HB1 ALA 4 1HB ALA 4 -6.371 -7.986 -7.423 26 HB2 ALA 4 2HB ALA 4 -6.695 -8.715 -5.832 27 HB3 ALA 4 3HB ALA 4 -7.363 -7.114 -6.230 28 H SER 5 H SER 5 -4.346 -8.471 -3.850 29 HA SER 5 HA SER 5 -5.612 -6.896 -1.699 30 HB2 SER 5 1HB SER 5 -5.807 -9.548 -2.116 31 HB3 SER 5 2HB SER 5 -4.289 -9.524 -1.183 32 HG SER 5 HG SER 5 -6.134 -9.636 0.246 33 H THR 6 H THR 6 -2.424 -8.230 -2.848 34 HA THR 6 HA THR 6 -0.785 -7.269 -0.897 35 HB THR 6 HB THR 6 -0.368 -8.572 -3.155 36 HG1 THR 6 1HG THR 6 1.936 -8.134 -2.663 37 HG21 THR 6 3HG2 THR 6 -0.455 -6.337 -4.530 38 HG22 THR 6 1HG2 THR 6 1.166 -6.072 -3.846 39 HG23 THR 6 2HG2 THR 6 0.843 -7.516 -4.836 40 H LEU 7 H LEU 7 -2.448 -5.351 -3.322 41 HA LEU 7 HA LEU 7 -1.103 -2.873 -2.562 42 HB2 LEU 7 2HB LEU 7 -3.209 -3.667 -4.587 43 HB3 LEU 7 1HB LEU 7 -2.753 -1.977 -4.290 44 HG LEU 7 HG LEU 7 -0.566 -3.964 -4.826 45 HD11 LEU 7 1HD1 LEU 7 -0.849 -3.634 -7.265 46 HD12 LEU 7 2HD1 LEU 7 -2.255 -4.464 -6.555 47 HD13 LEU 7 3HD1 LEU 7 -2.357 -2.735 -6.965 48 HD21 LEU 7 3HD2 LEU 7 -1.040 -1.060 -5.627 49 HD22 LEU 7 1HD2 LEU 7 -0.055 -1.608 -4.250 50 HD23 LEU 7 2HD2 LEU 7 0.450 -1.990 -5.912 51 H THR 8 H THR 8 -3.444 -4.660 -1.033 52 HA THR 8 HA THR 8 -4.996 -2.347 -0.119 53 HB THR 8 HB THR 8 -5.346 -5.338 0.319 54 HG1 THR 8 1HG THR 8 -7.022 -5.013 -1.359 55 HG21 THR 8 3HG2 THR 8 -7.331 -3.060 0.708 56 HG22 THR 8 1HG2 THR 8 -7.679 -4.797 0.885 57 HG23 THR 8 2HG2 THR 8 -6.559 -3.995 2.012 58 H ARG 9 H ARG 9 -2.296 -4.304 0.793 59 HA ARG 9 HA ARG 9 -2.460 -3.455 3.610 60 HB2 ARG 9 2HB ARG 9 -0.693 -5.475 2.194 61 HB3 ARG 9 1HB ARG 9 -0.571 -5.056 3.916 62 HG2 ARG 9 1HG ARG 9 -2.273 -6.427 4.437 63 HG3 ARG 9 2HG ARG 9 -3.326 -5.665 3.224 64 HD2 ARG 9 1HD ARG 9 -3.134 -7.976 2.611 65 HD3 ARG 9 2HD ARG 9 -2.124 -7.064 1.467 66 HE ARG 9 HE ARG 9 -0.646 -7.927 3.775 67 HH11 ARG 9 2HH2 ARG 9 -1.741 -8.999 0.627 68 HH12 ARG 9 1HH2 ARG 9 -0.594 -10.301 0.527 69 HH21 ARG 9 2HH1 ARG 9 0.858 -9.630 3.611 70 HH22 ARG 9 1HH1 ARG 9 0.862 -10.635 2.205 71 H TRP 10 H TRP 10 0.082 -3.551 0.948 72 HA TRP 10 HA TRP 10 1.799 -1.761 2.219 73 HB2 TRP 10 1HB TRP 10 2.979 -2.620 0.584 74 HB3 TRP 10 2HB TRP 10 1.531 -3.107 -0.310 75 HD1 TRP 10 HD TRP 10 0.892 -1.733 -2.385 76 HE1 TRP 10 1HE TRP 10 1.850 0.290 -3.593 77 HE3 TRP 10 3HE TRP 10 4.396 -0.454 1.009 78 HZ2 TRP 10 2HZ TRP 10 3.895 2.186 -3.145 79 HZ3 TRP 10 3HZ TRP 10 5.633 1.686 0.747 80 HH2 TRP 10 HH TRP 10 5.438 2.964 -1.366 81 H ALA 11 H ALA 11 -1.158 -1.107 0.421 82 HA ALA 11 HA ALA 11 -0.786 1.727 0.168 83 HB1 ALA 11 1HB ALA 11 -3.201 1.715 -0.375 84 HB2 ALA 11 2HB ALA 11 -3.265 -0.013 0.047 85 HB3 ALA 11 3HB ALA 11 -2.269 0.531 -1.325 86 H HIS 12 H HIS 12 -1.135 -0.076 2.945 87 HA HIS 12 HA HIS 12 -2.517 2.046 4.441 88 HB2 HIS 12 2HB HIS 12 -3.550 -0.005 4.804 89 HB3 HIS 12 1HB HIS 12 -2.024 -0.898 4.750 90 HD1 HIS 12 1HD HIS 12 -4.131 1.074 7.227 91 HD2 HIS 12 2HD HIS 12 -0.680 -1.183 6.980 92 HE1 HIS 12 1HE HIS 12 -3.252 0.847 9.616 93 HE2 HIS 12 2HE HIS 12 -1.153 -0.602 9.432 94 H TYR 13 H TYR 13 0.611 0.982 3.590 95 HA TYR 13 HA TYR 13 1.942 1.739 6.089 96 HB2 TYR 13 1HB TYR 13 2.580 0.218 3.607 97 HB3 TYR 13 2HB TYR 13 3.923 1.103 4.363 98 HD1 TYR 13 2HD TYR 13 1.387 -1.569 4.873 99 HD2 TYR 13 1HD TYR 13 4.769 0.514 6.504 100 HE1 TYR 13 2HE TYR 13 1.803 -3.462 6.399 101 HE2 TYR 13 1HE TYR 13 5.188 -1.366 8.057 102 HH TYR 13 HH TYR 13 2.901 -4.128 8.216 103 H ASN 14 H ASN 14 2.747 2.345 2.651 104 HA ASN 14 HA ASN 14 4.006 4.829 3.076 105 HB2 ASN 14 2HB ASN 14 4.416 3.344 1.162 106 HB3 ASN 14 1HB ASN 14 2.775 3.665 0.565 107 HD21 ASN 14 2HD2 ASN 14 3.538 4.595 -1.394 108 HD22 ASN 14 1HD2 ASN 14 4.154 6.224 -1.358 109 H ALA 15 H ALA 15 0.631 4.085 3.064 110 HA ALA 15 HA ALA 15 -0.611 6.368 2.074 111 HB1 ALA 15 1HB ALA 15 -1.845 5.624 4.530 112 HB2 ALA 15 2HB ALA 15 -1.188 4.138 3.801 113 HB3 ALA 15 3HB ALA 15 -2.316 5.160 2.878 114 H LEU 16 H LEU 16 1.388 5.971 4.955 115 HA LEU 16 HA LEU 16 0.833 8.733 5.840 116 HB2 LEU 16 1HB LEU 16 2.248 6.447 7.245 117 HB3 LEU 16 2HB LEU 16 1.884 8.036 7.940 118 HG LEU 16 HG LEU 16 -0.199 6.056 6.951 119 HD11 LEU 16 1HD1 LEU 16 -0.644 5.634 9.348 120 HD12 LEU 16 2HD1 LEU 16 1.007 5.161 8.882 121 HD13 LEU 16 3HD1 LEU 16 0.735 6.675 9.777 122 HD21 LEU 16 3HD2 LEU 16 -0.522 8.577 8.624 123 HD22 LEU 16 1HD2 LEU 16 -0.961 8.412 6.907 124 HD23 LEU 16 2HD2 LEU 16 -1.819 7.459 8.141 125 H ILE 17 H ILE 17 3.415 6.604 4.589 126 HA ILE 17 HA ILE 17 5.521 8.548 4.983 127 HB ILE 17 HB ILE 17 5.595 6.024 3.295 128 HG12 ILE 17 1HG1 ILE 17 6.376 6.222 6.217 129 HG13 ILE 17 2HG1 ILE 17 4.768 5.683 5.716 130 HG21 ILE 17 1HG2 ILE 17 7.504 7.609 3.068 131 HG22 ILE 17 2HG2 ILE 17 7.753 7.545 4.829 132 HG23 ILE 17 3HG2 ILE 17 8.000 6.084 3.842 133 HD11 ILE 17 3HD1 ILE 17 7.407 4.338 5.003 134 HD12 ILE 17 1HD1 ILE 17 6.230 3.769 6.211 135 HD13 ILE 17 2HD1 ILE 17 5.795 3.789 4.485 136 H ARG 18 H ARG 18 2.933 8.576 2.910 137 HA ARG 18 HA ARG 18 2.331 9.618 1.092 138 HB2 ARG 18 1HB ARG 18 4.787 11.197 1.724 139 HB3 ARG 18 2HB ARG 18 3.953 11.455 0.177 140 HG2 ARG 18 2HG ARG 18 1.994 12.221 1.219 141 HG3 ARG 18 1HG ARG 18 2.400 11.447 2.774 142 HD2 ARG 18 1HD ARG 18 4.096 13.040 3.250 143 HD3 ARG 18 2HD ARG 18 4.177 13.586 1.557 144 HE ARG 18 HE ARG 18 1.633 14.157 2.189 145 HH11 ARG 18 2HH2 ARG 18 4.521 14.815 4.067 146 HH12 ARG 18 1HH2 ARG 18 3.935 16.325 4.687 147 HH21 ARG 18 2HH1 ARG 18 0.886 16.129 3.014 148 HH22 ARG 18 1HH1 ARG 18 1.878 17.047 4.097 149 H ALA 19 H ALA 19 5.802 9.631 0.358 150 HA ALA 19 HA ALA 19 6.793 9.340 -1.711 151 HB1 ALA 19 1HB ALA 19 7.767 7.291 -1.499 152 HB2 ALA 19 2HB ALA 19 6.220 6.451 -1.231 153 HB3 ALA 19 3HB ALA 19 6.964 7.389 0.087 154 H PHE 20 H PHE 20 4.682 10.321 -2.574 155 HA PHE 20 HA PHE 20 3.374 8.505 -4.515 156 HB2 PHE 20 1HB PHE 20 1.843 9.441 -2.898 157 HB3 PHE 20 2HB PHE 20 2.481 11.076 -3.156 158 HD1 PHE 20 1HD PHE 20 1.093 8.260 -5.225 159 HD2 PHE 20 2HD PHE 20 1.245 12.500 -4.562 160 HE1 PHE 20 1HE PHE 20 -0.488 8.609 -7.098 161 HE2 PHE 20 2HE PHE 20 -0.387 12.845 -6.395 162 HZ PHE 20 HZ PHE 20 -1.266 10.899 -7.657 Start of MODEL 13 1 H1 HIS 1 H HIS 1 -7.082 -12.145 -8.199 2 HA HIS 1 HA HIS 1 -7.913 -10.792 -5.866 3 HB2 HIS 1 1HB HIS 1 -9.233 -13.447 -6.295 4 HB3 HIS 1 2HB HIS 1 -8.747 -12.982 -4.653 5 HD1 HIS 1 1HD HIS 1 -10.847 -11.407 -7.481 6 HD2 HIS 1 2HD HIS 1 -10.509 -11.625 -3.373 7 HE1 HIS 1 1HE HIS 1 -12.864 -10.159 -6.536 8 HE2 HIS 1 2HE HIS 1 -12.608 -10.305 -3.996 9 H GLY 2 H GLY 2 -5.710 -10.479 -5.687 10 HA2 GLY 2 2HA GLY 2 -4.249 -12.231 -4.045 11 HA3 GLY 2 1HA GLY 2 -3.724 -12.479 -5.725 12 H LEU 3 H LEU 3 -2.639 -10.819 -6.852 13 HA LEU 3 HA LEU 3 -1.137 -8.994 -5.369 14 HB2 LEU 3 2HB LEU 3 -0.286 -8.145 -7.413 15 HB3 LEU 3 1HB LEU 3 -0.503 -9.895 -7.580 16 HG LEU 3 HG LEU 3 -2.798 -8.248 -8.472 17 HD11 LEU 3 1HD1 LEU 3 -1.699 -7.637 -10.604 18 HD12 LEU 3 2HD1 LEU 3 -0.149 -8.244 -9.969 19 HD13 LEU 3 3HD1 LEU 3 -0.932 -6.837 -9.211 20 HD21 LEU 3 3HD2 LEU 3 -2.793 -9.870 -10.319 21 HD22 LEU 3 1HD2 LEU 3 -2.711 -10.704 -8.749 22 HD23 LEU 3 2HD2 LEU 3 -1.245 -10.535 -9.744 23 H ALA 4 H ALA 4 -4.143 -8.294 -7.278 24 HA ALA 4 HA ALA 4 -4.453 -5.668 -6.853 25 HB1 ALA 4 1HB ALA 4 -6.029 -7.165 -8.027 26 HB2 ALA 4 2HB ALA 4 -6.615 -7.764 -6.457 27 HB3 ALA 4 3HB ALA 4 -6.860 -6.059 -6.907 28 H SER 5 H SER 5 -4.510 -8.074 -4.304 29 HA SER 5 HA SER 5 -5.499 -6.206 -2.266 30 HB2 SER 5 1HB SER 5 -5.812 -8.967 -2.678 31 HB3 SER 5 2HB SER 5 -4.666 -8.828 -1.320 32 HG SER 5 HG SER 5 -6.844 -8.743 -0.536 33 H THR 6 H THR 6 -2.498 -7.719 -3.443 34 HA THR 6 HA THR 6 -0.873 -7.283 -1.182 35 HB THR 6 HB THR 6 -0.437 -8.634 -3.379 36 HG1 THR 6 1HG THR 6 1.887 -8.377 -2.812 37 HG21 THR 6 3HG2 THR 6 0.302 -7.575 -5.209 38 HG22 THR 6 1HG2 THR 6 1.659 -6.923 -4.258 39 HG23 THR 6 2HG2 THR 6 0.144 -5.998 -4.397 40 H LEU 7 H LEU 7 -2.083 -5.090 -3.654 41 HA LEU 7 HA LEU 7 -0.389 -2.909 -2.750 42 HB2 LEU 7 2HB LEU 7 -1.141 -1.689 -4.542 43 HB3 LEU 7 1HB LEU 7 -1.116 -3.344 -5.152 44 HG LEU 7 HG LEU 7 -3.689 -3.258 -4.440 45 HD11 LEU 7 1HD1 LEU 7 -3.582 -0.935 -3.581 46 HD12 LEU 7 2HD1 LEU 7 -3.053 -0.375 -5.184 47 HD13 LEU 7 3HD1 LEU 7 -4.675 -1.074 -4.977 48 HD21 LEU 7 3HD2 LEU 7 -4.191 -2.732 -6.781 49 HD22 LEU 7 1HD2 LEU 7 -2.752 -3.774 -6.673 50 HD23 LEU 7 2HD2 LEU 7 -2.568 -2.032 -6.988 51 H THR 8 H THR 8 -3.144 -4.356 -1.429 52 HA THR 8 HA THR 8 -4.338 -1.854 -0.485 53 HB THR 8 HB THR 8 -5.169 -4.765 -0.216 54 HG1 THR 8 1HG THR 8 -6.731 -4.055 -1.889 55 HG21 THR 8 3HG2 THR 8 -6.212 -3.372 1.545 56 HG22 THR 8 1HG2 THR 8 -7.408 -3.909 0.341 57 HG23 THR 8 2HG2 THR 8 -6.792 -2.240 0.300 58 H ARG 9 H ARG 9 -2.040 -4.243 0.482 59 HA ARG 9 HA ARG 9 -2.243 -3.475 3.316 60 HB2 ARG 9 1HB ARG 9 -2.164 -5.900 2.511 61 HB3 ARG 9 2HB ARG 9 -0.462 -5.602 2.118 62 HG2 ARG 9 2HG ARG 9 -1.592 -5.062 4.878 63 HG3 ARG 9 1HG ARG 9 -1.011 -6.666 4.399 64 HD2 ARG 9 2HD ARG 9 1.226 -5.740 3.939 65 HD3 ARG 9 1HD ARG 9 0.652 -4.117 4.390 66 HE ARG 9 HE ARG 9 0.033 -5.332 6.602 67 HH11 ARG 9 2HH2 ARG 9 2.990 -5.863 4.776 68 HH12 ARG 9 1HH2 ARG 9 3.898 -6.365 6.165 69 HH21 ARG 9 2HH1 ARG 9 1.257 -6.003 8.388 70 HH22 ARG 9 1HH1 ARG 9 2.917 -6.442 8.178 71 H TRP 10 H TRP 10 0.449 -3.811 0.767 72 HA TRP 10 HA TRP 10 2.266 -2.313 2.252 73 HB2 TRP 10 2HB TRP 10 3.469 -3.196 0.637 74 HB3 TRP 10 1HB TRP 10 2.033 -3.483 -0.355 75 HD1 TRP 10 HD TRP 10 1.709 -2.032 -2.431 76 HE1 TRP 10 1HE TRP 10 2.924 -0.064 -3.487 77 HE3 TRP 10 3HE TRP 10 4.966 -1.105 1.303 78 HZ2 TRP 10 2HZ TRP 10 5.024 1.688 -2.784 79 HZ3 TRP 10 3HZ TRP 10 6.408 0.901 1.198 80 HH2 TRP 10 HH TRP 10 6.382 2.348 -0.822 81 H ALA 11 H ALA 11 -0.454 -1.180 0.323 82 HA ALA 11 HA ALA 11 0.354 1.590 0.315 83 HB1 ALA 11 1HB ALA 11 -1.902 2.050 -0.480 84 HB2 ALA 11 2HB ALA 11 -1.167 0.719 -1.403 85 HB3 ALA 11 3HB ALA 11 -2.380 0.367 -0.150 86 H HIS 12 H HIS 12 -0.427 -0.295 2.970 87 HA HIS 12 HA HIS 12 -1.806 1.865 4.364 88 HB2 HIS 12 2HB HIS 12 -2.435 0.322 5.852 89 HB3 HIS 12 1HB HIS 12 -2.045 -0.783 4.537 90 HD1 HIS 12 1HD HIS 12 -1.805 -0.871 7.920 91 HD2 HIS 12 2HD HIS 12 1.037 -1.340 4.983 92 HE1 HIS 12 1HE HIS 12 0.156 -2.086 9.013 93 HE2 HIS 12 2HE HIS 12 1.903 -2.355 7.161 94 H TYR 13 H TYR 13 1.401 0.779 3.748 95 HA TYR 13 HA TYR 13 2.679 2.017 6.043 96 HB2 TYR 13 1HB TYR 13 3.227 -0.005 4.137 97 HB3 TYR 13 2HB TYR 13 4.398 1.292 3.814 98 HD1 TYR 13 1HD TYR 13 5.869 2.126 5.693 99 HD2 TYR 13 2HD TYR 13 3.362 -1.339 6.100 100 HE1 TYR 13 1HE TYR 13 7.335 1.276 7.494 101 HE2 TYR 13 2HE TYR 13 4.793 -2.185 7.905 102 HH TYR 13 HH TYR 13 6.441 -1.696 9.307 103 H ASN 14 H ASN 14 3.094 2.379 2.475 104 HA ASN 14 HA ASN 14 3.974 5.102 2.712 105 HB2 ASN 14 2HB ASN 14 3.643 3.136 0.517 106 HB3 ASN 14 1HB ASN 14 3.623 4.860 0.089 107 HD21 ASN 14 2HD2 ASN 14 5.542 2.700 2.321 108 HD22 ASN 14 1HD2 ASN 14 7.053 3.409 1.817 109 H ALA 15 H ALA 15 0.880 3.956 3.037 110 HA ALA 15 HA ALA 15 -0.818 5.608 1.639 111 HB1 ALA 15 1HB ALA 15 -1.583 5.571 4.433 112 HB2 ALA 15 2HB ALA 15 -2.293 4.674 3.069 113 HB3 ALA 15 3HB ALA 15 -0.927 3.981 3.976 114 H LEU 16 H LEU 16 0.972 6.320 4.664 115 HA LEU 16 HA LEU 16 0.067 9.111 4.621 116 HB2 LEU 16 2HB LEU 16 0.054 7.536 6.663 117 HB3 LEU 16 1HB LEU 16 1.811 7.789 6.699 118 HG LEU 16 HG LEU 16 0.215 10.272 6.450 119 HD11 LEU 16 1HD1 LEU 16 -1.245 8.946 7.949 120 HD12 LEU 16 2HD1 LEU 16 -0.465 10.289 8.817 121 HD13 LEU 16 3HD1 LEU 16 0.144 8.628 9.014 122 HD21 LEU 16 3HD2 LEU 16 1.821 11.048 8.153 123 HD22 LEU 16 1HD2 LEU 16 2.669 10.247 6.808 124 HD23 LEU 16 2HD2 LEU 16 2.430 9.387 8.349 125 H ILE 17 H ILE 17 2.656 7.241 3.427 126 HA ILE 17 HA ILE 17 4.675 9.366 3.643 127 HB ILE 17 HB ILE 17 4.984 6.647 2.322 128 HG12 ILE 17 1HG1 ILE 17 5.802 7.378 5.152 129 HG13 ILE 17 2HG1 ILE 17 4.319 6.490 4.778 130 HG21 ILE 17 1HG2 ILE 17 6.666 8.394 1.756 131 HG22 ILE 17 2HG2 ILE 17 7.009 8.611 3.489 132 HG23 ILE 17 3HG2 ILE 17 7.386 7.064 2.695 133 HD11 ILE 17 3HD1 ILE 17 6.869 5.367 3.688 134 HD12 ILE 17 1HD1 ILE 17 6.627 5.273 5.449 135 HD13 ILE 17 2HD1 ILE 17 5.441 4.533 4.347 136 H ARG 18 H ARG 18 1.957 9.036 1.881 137 HA ARG 18 HA ARG 18 1.233 9.619 -0.140 138 HB2 ARG 18 1HB ARG 18 1.886 11.904 -0.768 139 HB3 ARG 18 2HB ARG 18 1.539 11.732 0.963 140 HG2 ARG 18 2HG ARG 18 3.931 11.675 1.469 141 HG3 ARG 18 1HG ARG 18 4.322 11.709 -0.259 142 HD2 ARG 18 1HD ARG 18 4.570 13.923 0.082 143 HD3 ARG 18 2HD ARG 18 2.796 13.956 -0.040 144 HE ARG 18 HE ARG 18 3.430 13.337 2.616 145 HH11 ARG 18 2HH2 ARG 18 4.033 15.969 0.429 146 HH12 ARG 18 1HH2 ARG 18 4.025 17.213 1.641 147 HH21 ARG 18 2HH1 ARG 18 3.422 14.974 4.256 148 HH22 ARG 18 1HH1 ARG 18 3.679 16.627 3.804 149 H ALA 19 H ALA 19 2.309 7.602 -0.901 150 HA ALA 19 HA ALA 19 3.997 8.240 -3.229 151 HB1 ALA 19 1HB ALA 19 5.543 7.525 -1.444 152 HB2 ALA 19 2HB ALA 19 5.501 6.369 -2.796 153 HB3 ALA 19 3HB ALA 19 4.640 5.999 -1.283 154 H PHE 20 H PHE 20 2.512 5.371 -1.593 155 HA PHE 20 HA PHE 20 1.246 3.697 -2.375 156 HB2 PHE 20 2HB PHE 20 -0.544 5.155 -2.146 157 HB3 PHE 20 1HB PHE 20 -0.014 6.184 -3.479 158 HD1 PHE 20 2HD PHE 20 -1.078 2.589 -3.056 159 HD2 PHE 20 1HD PHE 20 -1.042 6.075 -5.522 160 HE1 PHE 20 2HE PHE 20 -2.423 1.405 -4.751 161 HE2 PHE 20 1HE PHE 20 -2.405 4.911 -7.220 162 HZ PHE 20 HZ PHE 20 -3.113 2.562 -6.834 Start of MODEL 14 1 H1 HIS 1 H HIS 1 -7.010 -13.535 -7.765 2 HA HIS 1 HA HIS 1 -7.829 -11.916 -5.585 3 HB2 HIS 1 2HB HIS 1 -9.700 -13.764 -5.761 4 HB3 HIS 1 1HB HIS 1 -8.492 -14.777 -4.954 5 HD1 HIS 1 1HD HIS 1 -11.239 -12.700 -4.064 6 HD2 HIS 1 2HD HIS 1 -7.433 -13.299 -2.582 7 HE1 HIS 1 1HE HIS 1 -11.250 -11.780 -1.685 8 HE2 HIS 1 2HE HIS 1 -8.874 -12.153 -0.807 9 H GLY 2 H GLY 2 -5.661 -11.461 -5.408 10 HA2 GLY 2 1HA GLY 2 -4.034 -13.019 -3.737 11 HA3 GLY 2 2HA GLY 2 -3.539 -13.328 -5.415 12 H LEU 3 H LEU 3 -2.606 -11.657 -6.665 13 HA LEU 3 HA LEU 3 -1.201 -9.649 -5.333 14 HB2 LEU 3 1HB LEU 3 -0.495 -8.839 -7.448 15 HB3 LEU 3 2HB LEU 3 -0.555 -10.608 -7.516 16 HG LEU 3 HG LEU 3 -3.012 -9.202 -8.411 17 HD11 LEU 3 1HD1 LEU 3 -2.029 -8.626 -10.611 18 HD12 LEU 3 2HD1 LEU 3 -0.419 -9.078 -10.001 19 HD13 LEU 3 3HD1 LEU 3 -1.284 -7.694 -9.290 20 HD21 LEU 3 3HD2 LEU 3 -2.932 -10.920 -10.171 21 HD22 LEU 3 1HD2 LEU 3 -2.739 -11.656 -8.562 22 HD23 LEU 3 2HD2 LEU 3 -1.321 -11.430 -9.614 23 H ALA 4 H ALA 4 -4.310 -9.275 -7.166 24 HA ALA 4 HA ALA 4 -4.803 -6.660 -6.870 25 HB1 ALA 4 1HB ALA 4 -6.299 -8.333 -7.903 26 HB2 ALA 4 2HB ALA 4 -6.785 -8.885 -6.282 27 HB3 ALA 4 3HB ALA 4 -7.174 -7.231 -6.814 28 H SER 5 H SER 5 -4.597 -8.918 -4.195 29 HA SER 5 HA SER 5 -5.659 -7.014 -2.228 30 HB2 SER 5 1HB SER 5 -5.848 -9.780 -2.492 31 HB3 SER 5 2HB SER 5 -4.606 -9.558 -1.234 32 HG SER 5 HG SER 5 -6.763 -9.559 -0.325 33 H THR 6 H THR 6 -2.589 -8.381 -3.412 34 HA THR 6 HA THR 6 -0.931 -7.707 -1.241 35 HB THR 6 HB THR 6 -0.468 -9.129 -3.382 36 HG1 THR 6 1HG THR 6 1.847 -8.682 -2.918 37 HG21 THR 6 3HG2 THR 6 0.132 -8.121 -5.289 38 HG22 THR 6 1HG2 THR 6 1.463 -7.317 -4.422 39 HG23 THR 6 2HG2 THR 6 -0.122 -6.518 -4.554 40 H LEU 7 H LEU 7 -2.360 -5.750 -3.763 41 HA LEU 7 HA LEU 7 -0.874 -3.348 -3.037 42 HB2 LEU 7 1HB LEU 7 -2.848 -4.164 -5.150 43 HB3 LEU 7 2HB LEU 7 -2.573 -2.442 -4.814 44 HG LEU 7 HG LEU 7 -0.175 -4.212 -5.184 45 HD11 LEU 7 1HD1 LEU 7 -1.688 -4.864 -7.033 46 HD12 LEU 7 2HD1 LEU 7 -0.301 -3.926 -7.635 47 HD13 LEU 7 3HD1 LEU 7 -1.894 -3.150 -7.467 48 HD21 LEU 7 3HD2 LEU 7 0.717 -2.143 -6.207 49 HD22 LEU 7 1HD2 LEU 7 0.054 -1.815 -4.588 50 HD23 LEU 7 2HD2 LEU 7 -0.876 -1.367 -6.038 51 H THR 8 H THR 8 -3.394 -4.922 -1.538 52 HA THR 8 HA THR 8 -4.777 -2.471 -0.711 53 HB THR 8 HB THR 8 -5.345 -5.427 -0.277 54 HG1 THR 8 1HG THR 8 -7.048 -4.899 -1.899 55 HG21 THR 8 3HG2 THR 8 -7.168 -3.039 0.210 56 HG22 THR 8 1HG2 THR 8 -7.629 -4.754 0.334 57 HG23 THR 8 2HG2 THR 8 -6.443 -4.066 1.469 58 H ARG 9 H ARG 9 -2.282 -4.630 0.308 59 HA ARG 9 HA ARG 9 -2.432 -3.808 3.121 60 HB2 ARG 9 1HB ARG 9 -0.825 -5.862 1.575 61 HB3 ARG 9 2HB ARG 9 -0.582 -5.530 3.303 62 HG2 ARG 9 1HG ARG 9 -3.404 -5.981 2.530 63 HG3 ARG 9 2HG ARG 9 -2.341 -7.388 2.293 64 HD2 ARG 9 2HD ARG 9 -1.567 -6.372 4.788 65 HD3 ARG 9 1HD ARG 9 -3.341 -6.205 4.785 66 HE ARG 9 HE ARG 9 -3.490 -8.459 4.961 67 HH11 ARG 9 2HH2 ARG 9 -0.324 -7.881 3.517 68 HH12 ARG 9 1HH2 ARG 9 0.086 -9.564 3.454 69 HH21 ARG 9 2HH1 ARG 9 -2.906 -10.649 4.837 70 HH22 ARG 9 1HH1 ARG 9 -1.364 -11.093 4.186 71 H TRP 10 H TRP 10 0.164 -3.985 0.530 72 HA TRP 10 HA TRP 10 1.938 -2.284 1.849 73 HB2 TRP 10 1HB TRP 10 3.112 -3.212 0.242 74 HB3 TRP 10 2HB TRP 10 1.660 -3.632 -0.679 75 HD1 TRP 10 HD TRP 10 1.184 -2.291 -2.808 76 HE1 TRP 10 1HE TRP 10 2.237 -0.300 -3.988 77 HE3 TRP 10 3HE TRP 10 4.544 -1.036 0.744 78 HZ2 TRP 10 2HZ TRP 10 4.294 1.562 -3.459 79 HZ3 TRP 10 3HZ TRP 10 5.817 1.090 0.527 80 HH2 TRP 10 HH TRP 10 5.834 2.257 -1.658 81 H ALA 11 H ALA 11 -0.933 -1.492 -0.037 82 HA ALA 11 HA ALA 11 -0.433 1.310 -0.312 83 HB1 ALA 11 1HB ALA 11 -2.903 1.383 -0.761 84 HB2 ALA 11 2HB ALA 11 -1.985 0.262 -1.795 85 HB3 ALA 11 3HB ALA 11 -2.951 -0.366 -0.438 86 H HIS 12 H HIS 12 -0.938 -0.472 2.504 87 HA HIS 12 HA HIS 12 -2.184 1.790 3.933 88 HB2 HIS 12 2HB HIS 12 -2.280 -1.129 4.071 89 HB3 HIS 12 1HB HIS 12 -1.887 -0.398 5.640 90 HD1 HIS 12 1HD HIS 12 -3.891 0.377 6.936 91 HD2 HIS 12 2HD HIS 12 -4.639 0.085 2.886 92 HE1 HIS 12 1HE HIS 12 -6.362 0.955 6.624 93 HE2 HIS 12 2HE HIS 12 -6.789 0.747 4.111 94 H TYR 13 H TYR 13 0.849 0.752 3.082 95 HA TYR 13 HA TYR 13 2.180 1.393 5.620 96 HB2 TYR 13 2HB TYR 13 2.566 -0.556 3.795 97 HB3 TYR 13 1HB TYR 13 3.605 0.694 3.077 98 HD1 TYR 13 1HD TYR 13 2.905 -1.226 6.147 99 HD2 TYR 13 2HD TYR 13 5.762 1.215 4.066 100 HE1 TYR 13 1HE TYR 13 4.676 -2.002 7.687 101 HE2 TYR 13 2HE TYR 13 7.532 0.468 5.611 102 HH TYR 13 HH TYR 13 7.979 -0.602 7.516 103 H ASN 14 H ASN 14 2.707 2.195 2.143 104 HA ASN 14 HA ASN 14 4.010 4.670 2.631 105 HB2 ASN 14 2HB ASN 14 3.396 2.939 0.433 106 HB3 ASN 14 1HB ASN 14 2.967 4.608 0.007 107 HD21 ASN 14 2HD2 ASN 14 4.708 4.474 -1.533 108 HD22 ASN 14 1HD2 ASN 14 6.353 4.715 -0.999 109 H ALA 15 H ALA 15 0.731 3.892 2.895 110 HA ALA 15 HA ALA 15 -0.660 6.147 1.964 111 HB1 ALA 15 1HB ALA 15 -1.834 5.237 4.379 112 HB2 ALA 15 2HB ALA 15 -1.086 3.809 3.622 113 HB3 ALA 15 3HB ALA 15 -2.275 4.777 2.716 114 H LEU 16 H LEU 16 1.284 5.596 4.900 115 HA LEU 16 HA LEU 16 0.670 8.305 5.873 116 HB2 LEU 16 1HB LEU 16 1.131 5.805 7.114 117 HB3 LEU 16 2HB LEU 16 2.495 6.849 7.548 118 HG LEU 16 HG LEU 16 0.716 6.968 9.200 119 HD11 LEU 16 1HD1 LEU 16 2.101 8.973 8.801 120 HD12 LEU 16 2HD1 LEU 16 0.870 9.578 7.667 121 HD13 LEU 16 3HD1 LEU 16 0.468 9.372 9.389 122 HD21 LEU 16 3HD2 LEU 16 -1.489 7.868 8.751 123 HD22 LEU 16 1HD2 LEU 16 -1.195 6.442 7.728 124 HD23 LEU 16 2HD2 LEU 16 -1.087 8.075 7.029 125 H ILE 17 H ILE 17 3.207 6.485 4.276 126 HA ILE 17 HA ILE 17 5.313 8.403 4.817 127 HB ILE 17 HB ILE 17 5.220 6.176 2.775 128 HG12 ILE 17 2HG1 ILE 17 4.654 5.068 4.789 129 HG13 ILE 17 1HG1 ILE 17 6.342 4.713 4.407 130 HG21 ILE 17 1HG2 ILE 17 7.116 7.759 2.568 131 HG22 ILE 17 2HG2 ILE 17 7.626 7.323 4.216 132 HG23 ILE 17 3HG2 ILE 17 7.622 6.092 2.931 133 HD11 ILE 17 3HD1 ILE 17 5.398 6.661 6.543 134 HD12 ILE 17 1HD1 ILE 17 6.031 5.021 6.819 135 HD13 ILE 17 2HD1 ILE 17 7.093 6.284 6.151 136 H ARG 18 H ARG 18 2.554 8.749 3.064 137 HA ARG 18 HA ARG 18 1.804 10.275 1.644 138 HB2 ARG 18 1HB ARG 18 4.402 11.354 2.192 139 HB3 ARG 18 2HB ARG 18 4.053 11.530 0.460 140 HG2 ARG 18 2HG ARG 18 2.278 12.956 0.822 141 HG3 ARG 18 1HG ARG 18 1.875 12.229 2.395 142 HD2 ARG 18 1HD ARG 18 4.400 13.865 1.933 143 HD3 ARG 18 2HD ARG 18 2.868 14.582 2.492 144 HE ARG 18 HE ARG 18 3.506 12.300 4.063 145 HH11 ARG 18 2HH2 ARG 18 4.658 15.587 3.659 146 HH12 ARG 18 1HH2 ARG 18 5.195 15.735 5.303 147 HH21 ARG 18 2HH1 ARG 18 4.206 12.525 6.210 148 HH22 ARG 18 1HH1 ARG 18 4.937 14.007 6.722 149 H ALA 19 H ALA 19 4.877 8.925 0.477 150 HA ALA 19 HA ALA 19 5.589 8.004 -1.457 151 HB1 ALA 19 1HB ALA 19 2.763 7.143 -2.084 152 HB2 ALA 19 2HB ALA 19 4.294 6.280 -2.369 153 HB3 ALA 19 3HB ALA 19 3.650 6.430 -0.715 154 H PHE 20 H PHE 20 5.789 10.400 -1.986 155 HA PHE 20 HA PHE 20 4.672 10.884 -4.629 156 HB2 PHE 20 1HB PHE 20 2.986 11.553 -2.722 157 HB3 PHE 20 2HB PHE 20 4.032 12.981 -2.570 158 HD1 PHE 20 2HD PHE 20 2.545 10.911 -5.332 159 HD2 PHE 20 1HD PHE 20 3.329 14.843 -3.785 160 HE1 PHE 20 2HE PHE 20 1.336 11.904 -7.254 161 HE2 PHE 20 1HE PHE 20 2.127 15.839 -5.715 162 HZ PHE 20 HZ PHE 20 1.140 14.370 -7.454 Start of MODEL 15 1 H1 HIS 1 H HIS 1 -7.387 -14.433 -7.508 2 HA HIS 1 HA HIS 1 -7.867 -12.096 -5.996 3 HB2 HIS 1 1HB HIS 1 -9.807 -14.021 -5.441 4 HB3 HIS 1 2HB HIS 1 -8.647 -14.183 -4.108 5 HD1 HIS 1 1HD HIS 1 -9.593 -10.851 -5.753 6 HD2 HIS 1 2HD HIS 1 -10.024 -12.962 -2.231 7 HE1 HIS 1 1HE HIS 1 -10.611 -9.223 -4.071 8 HE2 HIS 1 2HE HIS 1 -10.859 -10.569 -1.912 9 H GLY 2 H GLY 2 -5.820 -11.642 -5.495 10 HA2 GLY 2 2HA GLY 2 -4.273 -13.119 -3.671 11 HA3 GLY 2 1HA GLY 2 -3.727 -13.514 -5.315 12 H LEU 3 H LEU 3 -2.647 -11.986 -6.562 13 HA LEU 3 HA LEU 3 -1.273 -9.927 -5.290 14 HB2 LEU 3 2HB LEU 3 -0.301 -9.426 -7.351 15 HB3 LEU 3 1HB LEU 3 -0.654 -11.161 -7.399 16 HG LEU 3 HG LEU 3 -2.930 -9.888 -8.462 17 HD11 LEU 3 1HD1 LEU 3 -1.986 -8.560 -10.325 18 HD12 LEU 3 2HD1 LEU 3 -0.364 -8.731 -9.610 19 HD13 LEU 3 3HD1 LEU 3 -1.634 -7.838 -8.737 20 HD21 LEU 3 3HD2 LEU 3 -0.646 -11.329 -9.851 21 HD22 LEU 3 1HD2 LEU 3 -2.260 -11.034 -10.542 22 HD23 LEU 3 2HD2 LEU 3 -2.081 -12.083 -9.115 23 H ALA 4 H ALA 4 -4.246 -9.646 -7.298 24 HA ALA 4 HA ALA 4 -4.723 -7.007 -7.317 25 HB1 ALA 4 1HB ALA 4 -6.170 -8.778 -8.258 26 HB2 ALA 4 2HB ALA 4 -6.750 -9.161 -6.619 27 HB3 ALA 4 3HB ALA 4 -7.100 -7.571 -7.339 28 H SER 5 H SER 5 -4.726 -8.994 -4.418 29 HA SER 5 HA SER 5 -5.808 -6.831 -2.735 30 HB2 SER 5 2HB SER 5 -6.742 -9.170 -2.547 31 HB3 SER 5 1HB SER 5 -5.140 -9.697 -1.975 32 HG SER 5 HG SER 5 -6.389 -9.151 -0.133 33 H THR 6 H THR 6 -2.796 -8.520 -3.578 34 HA THR 6 HA THR 6 -1.190 -7.826 -1.393 35 HB THR 6 HB THR 6 -0.522 -8.196 -4.330 36 HG1 THR 6 1HG THR 6 0.036 -10.398 -3.366 37 HG21 THR 6 3HG2 THR 6 1.293 -8.470 -1.903 38 HG22 THR 6 1HG2 THR 6 1.720 -8.881 -3.582 39 HG23 THR 6 2HG2 THR 6 1.387 -7.190 -3.136 40 H LEU 7 H LEU 7 -2.374 -5.909 -4.117 41 HA LEU 7 HA LEU 7 -0.766 -3.574 -3.522 42 HB2 LEU 7 2HB LEU 7 -1.165 -3.636 -5.732 43 HB3 LEU 7 1HB LEU 7 -2.664 -4.541 -5.547 44 HG LEU 7 HG LEU 7 -3.770 -2.375 -4.869 45 HD11 LEU 7 1HD1 LEU 7 -1.756 -1.014 -4.410 46 HD12 LEU 7 2HD1 LEU 7 -1.305 -1.122 -6.128 47 HD13 LEU 7 3HD1 LEU 7 -2.797 -0.277 -5.652 48 HD21 LEU 7 3HD2 LEU 7 -4.110 -3.485 -7.000 49 HD22 LEU 7 1HD2 LEU 7 -4.051 -1.722 -7.240 50 HD23 LEU 7 2HD2 LEU 7 -2.644 -2.724 -7.665 51 H THR 8 H THR 8 -3.495 -4.990 -1.996 52 HA THR 8 HA THR 8 -4.723 -2.429 -1.283 53 HB THR 8 HB THR 8 -5.565 -5.310 -0.819 54 HG1 THR 8 1HG THR 8 -7.154 -4.650 -2.501 55 HG21 THR 8 3HG2 THR 8 -7.176 -2.753 -0.437 56 HG22 THR 8 1HG2 THR 8 -7.797 -4.416 -0.296 57 HG23 THR 8 2HG2 THR 8 -6.590 -3.814 0.867 58 H ARG 9 H ARG 9 -2.402 -4.735 -0.081 59 HA ARG 9 HA ARG 9 -2.692 -3.801 2.677 60 HB2 ARG 9 2HB ARG 9 -1.049 -5.941 1.316 61 HB3 ARG 9 1HB ARG 9 -0.765 -5.458 3.002 62 HG2 ARG 9 1HG ARG 9 -3.129 -5.980 3.542 63 HG3 ARG 9 2HG ARG 9 -3.388 -6.500 1.859 64 HD2 ARG 9 2HD ARG 9 -1.042 -7.726 3.206 65 HD3 ARG 9 1HD ARG 9 -2.619 -8.171 3.894 66 HE ARG 9 HE ARG 9 -1.561 -8.868 1.273 67 HH11 ARG 9 2HH2 ARG 9 -4.492 -8.599 3.169 68 HH12 ARG 9 1HH2 ARG 9 -5.363 -9.793 2.270 69 HH21 ARG 9 2HH1 ARG 9 -2.733 -10.402 0.054 70 HH22 ARG 9 1HH1 ARG 9 -4.356 -10.798 0.508 71 H TRP 10 H TRP 10 0.023 -4.003 0.244 72 HA TRP 10 HA TRP 10 1.749 -2.310 1.653 73 HB2 TRP 10 2HB TRP 10 3.004 -3.288 0.124 74 HB3 TRP 10 1HB TRP 10 1.599 -3.677 -0.880 75 HD1 TRP 10 HD TRP 10 1.317 -2.413 -3.056 76 HE1 TRP 10 1HE TRP 10 2.434 -0.436 -4.190 77 HE3 TRP 10 3HE TRP 10 4.367 -1.047 0.719 78 HZ2 TRP 10 2HZ TRP 10 4.431 1.453 -3.560 79 HZ3 TRP 10 3HZ TRP 10 5.652 1.072 0.531 80 HH2 TRP 10 HH TRP 10 5.784 2.248 -1.628 81 H ALA 11 H ALA 11 -1.043 -1.512 -0.352 82 HA ALA 11 HA ALA 11 -0.499 1.270 -0.671 83 HB1 ALA 11 1HB ALA 11 -3.021 1.398 -0.978 84 HB2 ALA 11 2HB ALA 11 -2.129 0.349 -2.106 85 HB3 ALA 11 3HB ALA 11 -3.037 -0.368 -0.752 86 H HIS 12 H HIS 12 -1.036 -0.447 2.206 87 HA HIS 12 HA HIS 12 -2.245 1.879 3.561 88 HB2 HIS 12 1HB HIS 12 -1.903 -1.040 4.272 89 HB3 HIS 12 2HB HIS 12 -2.344 0.180 5.480 90 HD1 HIS 12 1HD HIS 12 -4.491 1.778 3.922 91 HD2 HIS 12 2HD HIS 12 -4.150 -2.323 3.973 92 HE1 HIS 12 1HE HIS 12 -6.718 0.873 3.053 93 HE2 HIS 12 2HE HIS 12 -6.504 -1.669 3.218 94 H TYR 13 H TYR 13 0.751 1.072 2.611 95 HA TYR 13 HA TYR 13 2.135 1.694 5.120 96 HB2 TYR 13 2HB TYR 13 2.581 -0.141 3.217 97 HB3 TYR 13 1HB TYR 13 3.480 1.205 2.485 98 HD1 TYR 13 1HD TYR 13 2.995 -0.091 5.976 99 HD2 TYR 13 2HD TYR 13 5.764 1.048 2.897 100 HE1 TYR 13 1HE TYR 13 4.869 -0.804 7.412 101 HE2 TYR 13 2HE TYR 13 7.649 0.354 4.328 102 HH TYR 13 HH TYR 13 8.267 -0.260 6.378 103 H ASN 14 H ASN 14 2.394 2.777 1.665 104 HA ASN 14 HA ASN 14 3.522 5.229 1.974 105 HB2 ASN 14 2HB ASN 14 1.249 4.687 0.042 106 HB3 ASN 14 1HB ASN 14 2.549 5.881 -0.120 107 HD21 ASN 14 2HD2 ASN 14 3.638 5.209 -1.918 108 HD22 ASN 14 1HD2 ASN 14 4.264 3.587 -2.089 109 H ALA 15 H ALA 15 0.319 4.385 3.076 110 HA ALA 15 HA ALA 15 -1.067 6.788 3.062 111 HB1 ALA 15 1HB ALA 15 -2.146 5.875 5.100 112 HB2 ALA 15 2HB ALA 15 -0.860 4.649 5.216 113 HB3 ALA 15 3HB ALA 15 -1.972 4.644 3.825 114 H LEU 16 H LEU 16 1.794 5.886 4.948 115 HA LEU 16 HA LEU 16 1.701 8.446 6.413 116 HB2 LEU 16 2HB LEU 16 2.095 5.916 7.303 117 HB3 LEU 16 1HB LEU 16 3.775 6.399 6.986 118 HG LEU 16 HG LEU 16 2.065 8.375 8.429 119 HD11 LEU 16 1HD1 LEU 16 2.409 7.215 10.591 120 HD12 LEU 16 2HD1 LEU 16 3.103 5.823 9.728 121 HD13 LEU 16 3HD1 LEU 16 1.393 6.255 9.489 122 HD21 LEU 16 3HD2 LEU 16 4.904 7.349 8.852 123 HD22 LEU 16 1HD2 LEU 16 4.456 8.807 7.935 124 HD23 LEU 16 2HD2 LEU 16 4.155 8.730 9.688 125 H ILE 17 H ILE 17 3.604 6.626 4.002 126 HA ILE 17 HA ILE 17 5.726 8.600 3.847 127 HB ILE 17 HB ILE 17 5.104 6.311 1.973 128 HG12 ILE 17 1HG1 ILE 17 5.149 5.295 4.126 129 HG13 ILE 17 2HG1 ILE 17 6.619 4.872 3.245 130 HG21 ILE 17 1HG2 ILE 17 6.829 7.917 1.208 131 HG22 ILE 17 2HG2 ILE 17 7.454 6.267 1.446 132 HG23 ILE 17 3HG2 ILE 17 7.792 7.530 2.654 133 HD11 ILE 17 3HD1 ILE 17 6.410 6.899 5.508 134 HD12 ILE 17 1HD1 ILE 17 7.092 5.258 5.620 135 HD13 ILE 17 2HD1 ILE 17 7.899 6.492 4.623 136 H ARG 18 H ARG 18 2.613 8.926 3.043 137 HA ARG 18 HA ARG 18 2.342 9.749 0.458 138 HB2 ARG 18 2HB ARG 18 0.489 11.118 1.302 139 HB3 ARG 18 1HB ARG 18 0.531 9.536 2.100 140 HG2 ARG 18 1HG ARG 18 1.707 10.614 4.046 141 HG3 ARG 18 2HG ARG 18 1.454 12.189 3.264 142 HD2 ARG 18 2HD ARG 18 -1.050 10.779 3.289 143 HD3 ARG 18 1HD ARG 18 -0.353 10.715 4.924 144 HE ARG 18 HE ARG 18 -0.485 13.023 5.087 145 HH11 ARG 18 2HH2 ARG 18 -1.450 12.092 1.848 146 HH12 ARG 18 1HH2 ARG 18 -2.196 13.617 1.486 147 HH21 ARG 18 2HH1 ARG 18 -1.489 15.008 4.592 148 HH22 ARG 18 1HH1 ARG 18 -2.212 15.244 3.037 149 H ALA 19 H ALA 19 2.457 11.715 -0.628 150 HA ALA 19 HA ALA 19 3.436 13.578 -1.385 151 HB1 ALA 19 1HB ALA 19 2.282 14.693 0.492 152 HB2 ALA 19 2HB ALA 19 3.696 14.395 1.531 153 HB3 ALA 19 3HB ALA 19 3.841 15.465 0.115 154 H PHE 20 H PHE 20 4.925 11.832 -1.941 155 HA PHE 20 HA PHE 20 7.664 12.340 -0.924 156 HB2 PHE 20 2HB PHE 20 6.318 10.014 -0.759 157 HB3 PHE 20 1HB PHE 20 6.954 9.846 -2.410 158 HD1 PHE 20 1HD PHE 20 7.818 10.176 1.155 159 HD2 PHE 20 2HD PHE 20 9.373 9.618 -2.810 160 HE1 PHE 20 1HE PHE 20 9.969 9.401 2.111 161 HE2 PHE 20 2HE PHE 20 11.521 8.831 -1.855 162 HZ PHE 20 HZ PHE 20 11.838 8.764 0.606 Start of MODEL 16 1 H1 HIS 1 H HIS 1 -6.321 -14.791 -6.918 2 HA HIS 1 HA HIS 1 -6.524 -12.079 -6.156 3 HB2 HIS 1 1HB HIS 1 -7.159 -12.408 -3.731 4 HB3 HIS 1 2HB HIS 1 -8.468 -12.475 -4.921 5 HD1 HIS 1 1HD HIS 1 -6.212 -15.258 -3.451 6 HD2 HIS 1 2HD HIS 1 -10.124 -14.322 -4.385 7 HE1 HIS 1 1HE HIS 1 -7.586 -17.344 -2.921 8 HE2 HIS 1 2HE HIS 1 -9.987 -16.749 -3.582 9 H GLY 2 H GLY 2 -4.634 -11.337 -5.351 10 HA2 GLY 2 1HA GLY 2 -2.889 -12.709 -3.631 11 HA3 GLY 2 2HA GLY 2 -2.382 -13.044 -5.300 12 H LEU 3 H LEU 3 -1.543 -11.371 -6.604 13 HA LEU 3 HA LEU 3 -0.310 -9.202 -5.334 14 HB2 LEU 3 2HB LEU 3 0.425 -8.481 -7.462 15 HB3 LEU 3 1HB LEU 3 0.423 -10.253 -7.467 16 HG LEU 3 HG LEU 3 -2.104 -9.127 -8.420 17 HD11 LEU 3 1HD1 LEU 3 -1.204 -8.290 -10.569 18 HD12 LEU 3 2HD1 LEU 3 -0.646 -7.315 -9.190 19 HD13 LEU 3 3HD1 LEU 3 0.450 -8.495 -9.946 20 HD21 LEU 3 3HD2 LEU 3 -1.471 -11.485 -8.677 21 HD22 LEU 3 1HD2 LEU 3 -1.704 -10.719 -10.266 22 HD23 LEU 3 2HD2 LEU 3 -0.059 -11.012 -9.652 23 H ALA 4 H ALA 4 -3.464 -9.300 -7.049 24 HA ALA 4 HA ALA 4 -4.099 -6.619 -7.039 25 HB1 ALA 4 1HB ALA 4 -5.425 -8.430 -8.072 26 HB2 ALA 4 2HB ALA 4 -6.425 -7.364 -7.055 27 HB3 ALA 4 3HB ALA 4 -5.937 -8.967 -6.454 28 H SER 5 H SER 5 -3.666 -8.672 -4.254 29 HA SER 5 HA SER 5 -4.945 -6.730 -2.443 30 HB2 SER 5 1HB SER 5 -5.438 -9.271 -2.395 31 HB3 SER 5 2HB SER 5 -3.812 -9.429 -1.687 32 HG SER 5 HG SER 5 -5.464 -9.167 -0.038 33 H THR 6 H THR 6 -1.797 -7.876 -3.578 34 HA THR 6 HA THR 6 -0.191 -7.096 -1.397 35 HB THR 6 HB THR 6 0.416 -8.491 -3.496 36 HG1 THR 6 1HG THR 6 2.680 -7.735 -3.111 37 HG21 THR 6 3HG2 THR 6 0.881 -7.488 -5.445 38 HG22 THR 6 1HG2 THR 6 2.118 -6.505 -4.626 39 HG23 THR 6 2HG2 THR 6 0.449 -5.903 -4.761 40 H LEU 7 H LEU 7 -1.743 -5.249 -3.948 41 HA LEU 7 HA LEU 7 -0.379 -2.787 -3.384 42 HB2 LEU 7 2HB LEU 7 -1.076 -2.317 -5.375 43 HB3 LEU 7 1HB LEU 7 -1.824 -3.897 -5.437 44 HG LEU 7 HG LEU 7 -3.291 -2.379 -6.353 45 HD11 LEU 7 1HD1 LEU 7 -5.074 -2.354 -4.204 46 HD12 LEU 7 2HD1 LEU 7 -4.069 -3.807 -3.999 47 HD13 LEU 7 3HD1 LEU 7 -4.946 -3.540 -5.525 48 HD21 LEU 7 3HD2 LEU 7 -3.293 -0.656 -3.882 49 HD22 LEU 7 1HD2 LEU 7 -2.395 -0.307 -5.379 50 HD23 LEU 7 2HD2 LEU 7 -4.173 -0.381 -5.405 51 H THR 8 H THR 8 -2.883 -4.499 -1.748 52 HA THR 8 HA THR 8 -4.218 -2.106 -0.721 53 HB THR 8 HB THR 8 -4.758 -5.060 -0.239 54 HG1 THR 8 1HG THR 8 -6.442 -4.651 -1.913 55 HG21 THR 8 3HG2 THR 8 -6.570 -2.629 0.065 56 HG22 THR 8 1HG2 THR 8 -7.045 -4.328 0.311 57 HG23 THR 8 2HG2 THR 8 -5.862 -3.567 1.402 58 H ARG 9 H ARG 9 -1.620 -4.253 0.081 59 HA ARG 9 HA ARG 9 -1.725 -3.511 2.921 60 HB2 ARG 9 2HB ARG 9 -1.479 -5.885 2.096 61 HB3 ARG 9 1HB ARG 9 0.139 -5.433 1.514 62 HG2 ARG 9 2HG ARG 9 0.998 -5.219 3.651 63 HG3 ARG 9 1HG ARG 9 -0.571 -4.739 4.351 64 HD2 ARG 9 1HD ARG 9 -1.415 -7.000 4.165 65 HD3 ARG 9 2HD ARG 9 0.014 -7.512 3.238 66 HE ARG 9 HE ARG 9 0.747 -6.407 5.777 67 HH11 ARG 9 2HH2 ARG 9 -0.621 -9.300 4.360 68 HH12 ARG 9 1HH2 ARG 9 0.015 -10.370 5.569 69 HH21 ARG 9 2HH1 ARG 9 1.597 -7.833 7.358 70 HH22 ARG 9 1HH1 ARG 9 1.254 -9.527 7.253 71 H TRP 10 H TRP 10 0.886 -3.596 0.307 72 HA TRP 10 HA TRP 10 2.581 -1.840 1.548 73 HB2 TRP 10 2HB TRP 10 3.666 -2.581 -0.216 74 HB3 TRP 10 1HB TRP 10 2.165 -2.955 -1.073 75 HD1 TRP 10 HD TRP 10 1.442 -1.415 -2.979 76 HE1 TRP 10 1HE TRP 10 2.368 0.686 -4.071 77 HE3 TRP 10 3HE TRP 10 5.122 -0.422 0.334 78 HZ2 TRP 10 2HZ TRP 10 4.444 2.531 -3.579 79 HZ3 TRP 10 3HZ TRP 10 6.352 1.731 0.182 80 HH2 TRP 10 HH TRP 10 6.076 3.162 -1.826 81 H ALA 11 H ALA 11 -0.449 -1.018 -0.100 82 HA ALA 11 HA ALA 11 -0.061 1.811 -0.143 83 HB1 ALA 11 1HB ALA 11 -2.557 1.874 -0.408 84 HB2 ALA 11 2HB ALA 11 -1.695 0.886 -1.612 85 HB3 ALA 11 3HB ALA 11 -2.553 0.099 -0.265 86 H HIS 12 H HIS 12 -0.305 -0.176 2.541 87 HA HIS 12 HA HIS 12 -1.549 1.932 4.207 88 HB2 HIS 12 1HB HIS 12 -1.467 -1.027 4.227 89 HB3 HIS 12 2HB HIS 12 -1.251 -0.258 5.806 90 HD1 HIS 12 1HD HIS 12 -3.570 -1.059 6.632 91 HD2 HIS 12 2HD HIS 12 -3.711 1.310 3.254 92 HE1 HIS 12 1HE HIS 12 -5.998 -0.298 6.401 93 HE2 HIS 12 2HE HIS 12 -6.045 1.175 4.307 94 H TYR 13 H TYR 13 1.398 1.259 3.066 95 HA TYR 13 HA TYR 13 2.837 1.703 5.617 96 HB2 TYR 13 2HB TYR 13 3.104 -0.240 3.716 97 HB3 TYR 13 1HB TYR 13 4.250 0.975 3.103 98 HD1 TYR 13 2HD TYR 13 3.355 -1.207 5.898 99 HD2 TYR 13 1HD TYR 13 6.272 1.570 4.411 100 HE1 TYR 13 2HE TYR 13 5.019 -2.140 7.464 101 HE2 TYR 13 1HE TYR 13 7.946 0.661 5.995 102 HH TYR 13 HH TYR 13 7.001 -1.835 8.403 103 H ASN 14 H ASN 14 3.468 2.424 2.126 104 HA ASN 14 HA ASN 14 4.736 4.901 2.527 105 HB2 ASN 14 2HB ASN 14 4.397 5.243 0.142 106 HB3 ASN 14 1HB ASN 14 4.900 3.569 0.461 107 HD21 ASN 14 2HD2 ASN 14 2.103 5.658 -0.305 108 HD22 ASN 14 1HD2 ASN 14 1.132 4.386 -0.932 109 H ALA 15 H ALA 15 1.340 4.160 2.895 110 HA ALA 15 HA ALA 15 0.005 6.416 2.077 111 HB1 ALA 15 1HB ALA 15 -0.993 4.406 3.110 112 HB2 ALA 15 2HB ALA 15 -0.329 4.895 4.687 113 HB3 ALA 15 3HB ALA 15 -1.560 5.902 3.889 114 H LEU 16 H LEU 16 2.303 6.116 4.718 115 HA LEU 16 HA LEU 16 1.892 8.922 5.532 116 HB2 LEU 16 1HB LEU 16 2.340 6.536 6.951 117 HB3 LEU 16 2HB LEU 16 3.853 7.455 7.074 118 HG LEU 16 HG LEU 16 1.155 8.741 7.584 119 HD11 LEU 16 1HD1 LEU 16 1.386 6.777 9.078 120 HD12 LEU 16 2HD1 LEU 16 1.493 8.306 9.983 121 HD13 LEU 16 3HD1 LEU 16 2.970 7.381 9.619 122 HD21 LEU 16 3HD2 LEU 16 3.971 9.402 8.547 123 HD22 LEU 16 1HD2 LEU 16 3.101 10.242 7.241 124 HD23 LEU 16 2HD2 LEU 16 2.494 10.326 8.912 125 H ILE 17 H ILE 17 4.310 6.726 4.063 126 HA ILE 17 HA ILE 17 6.383 8.739 3.964 127 HB ILE 17 HB ILE 17 6.306 6.097 2.473 128 HG12 ILE 17 2HG1 ILE 17 7.400 6.495 5.278 129 HG13 ILE 17 1HG1 ILE 17 5.774 5.871 4.972 130 HG21 ILE 17 1HG2 ILE 17 8.130 7.704 1.926 131 HG22 ILE 17 2HG2 ILE 17 8.588 7.753 3.646 132 HG23 ILE 17 3HG2 ILE 17 8.755 6.239 2.723 133 HD11 ILE 17 3HD1 ILE 17 6.723 3.943 3.757 134 HD12 ILE 17 1HD1 ILE 17 7.353 4.040 5.419 135 HD13 ILE 17 2HD1 ILE 17 8.365 4.565 4.052 136 H ARG 18 H ARG 18 3.538 8.624 2.330 137 HA ARG 18 HA ARG 18 4.610 9.600 -0.216 138 HB2 ARG 18 2HB ARG 18 2.125 8.329 0.678 139 HB3 ARG 18 1HB ARG 18 1.835 9.766 -0.323 140 HG2 ARG 18 1HG ARG 18 3.795 8.560 -1.780 141 HG3 ARG 18 2HG ARG 18 3.003 7.134 -1.064 142 HD2 ARG 18 1HD ARG 18 0.852 8.742 -1.789 143 HD3 ARG 18 2HD ARG 18 2.008 9.012 -3.113 144 HE ARG 18 HE ARG 18 1.824 6.796 -3.741 145 HH11 ARG 18 2HH2 ARG 18 -0.010 7.277 -0.780 146 HH12 ARG 18 1HH2 ARG 18 -0.841 5.762 -0.883 147 HH21 ARG 18 2HH1 ARG 18 0.761 4.781 -3.820 148 HH22 ARG 18 1HH1 ARG 18 -0.412 4.367 -2.619 149 H ALA 19 H ALA 19 2.390 10.650 2.412 150 HA ALA 19 HA ALA 19 1.452 12.574 2.983 151 HB1 ALA 19 1HB ALA 19 2.854 14.611 2.913 152 HB2 ALA 19 2HB ALA 19 3.732 13.195 3.538 153 HB3 ALA 19 3HB ALA 19 4.018 13.755 1.874 154 H PHE 20 H PHE 20 -0.141 11.996 1.407 155 HA PHE 20 HA PHE 20 -0.323 13.811 -0.917 156 HB2 PHE 20 2HB PHE 20 -0.487 11.443 -1.408 157 HB3 PHE 20 1HB PHE 20 -1.716 11.224 -0.150 158 HD1 PHE 20 2HD PHE 20 -4.043 12.006 -0.495 159 HD2 PHE 20 1HD PHE 20 -1.064 12.397 -3.570 160 HE1 PHE 20 2HE PHE 20 -5.803 12.604 -2.111 161 HE2 PHE 20 1HE PHE 20 -2.852 12.868 -5.223 162 HZ PHE 20 HZ PHE 20 -5.224 12.959 -4.498 Start of MODEL 17 1 H1 HIS 1 H HIS 1 -8.990 -10.949 -4.826 2 HA HIS 1 HA HIS 1 -9.821 -12.438 -7.093 3 HB2 HIS 1 1HB HIS 1 -8.296 -9.908 -7.766 4 HB3 HIS 1 2HB HIS 1 -8.477 -11.281 -8.870 5 HD1 HIS 1 1HD HIS 1 -10.744 -11.323 -10.206 6 HD2 HIS 1 2HD HIS 1 -10.590 -8.542 -7.153 7 HE1 HIS 1 1HE HIS 1 -12.867 -9.923 -10.415 8 HE2 HIS 1 2HE HIS 1 -12.726 -8.203 -8.523 9 H GLY 2 H GLY 2 -6.803 -10.589 -6.293 10 HA2 GLY 2 2HA GLY 2 -5.449 -12.676 -4.986 11 HA3 GLY 2 1HA GLY 2 -4.976 -12.696 -6.699 12 H LEU 3 H LEU 3 -3.721 -11.062 -7.556 13 HA LEU 3 HA LEU 3 -2.083 -9.548 -5.894 14 HB2 LEU 3 1HB LEU 3 -1.197 -8.505 -7.837 15 HB3 LEU 3 2HB LEU 3 -1.512 -10.209 -8.203 16 HG LEU 3 HG LEU 3 -3.716 -8.341 -8.868 17 HD11 LEU 3 1HD1 LEU 3 -2.594 -7.526 -10.918 18 HD12 LEU 3 2HD1 LEU 3 -1.077 -8.287 -10.381 19 HD13 LEU 3 3HD1 LEU 3 -1.781 -6.948 -9.444 20 HD21 LEU 3 3HD2 LEU 3 -3.803 -9.716 -10.903 21 HD22 LEU 3 1HD2 LEU 3 -3.760 -10.743 -9.450 22 HD23 LEU 3 2HD2 LEU 3 -2.291 -10.528 -10.432 23 H ALA 4 H ALA 4 -5.015 -8.424 -7.679 24 HA ALA 4 HA ALA 4 -5.156 -5.839 -7.012 25 HB1 ALA 4 1HB ALA 4 -6.838 -7.115 -8.299 26 HB2 ALA 4 2HB ALA 4 -7.447 -7.820 -6.782 27 HB3 ALA 4 3HB ALA 4 -7.585 -6.070 -7.067 28 H SER 5 H SER 5 -5.325 -8.455 -4.672 29 HA SER 5 HA SER 5 -6.347 -6.741 -2.509 30 HB2 SER 5 1HB SER 5 -7.125 -9.153 -2.943 31 HB3 SER 5 2HB SER 5 -5.519 -9.654 -2.359 32 HG SER 5 HG SER 5 -7.122 -9.564 -0.632 33 H THR 6 H THR 6 -3.406 -8.710 -3.374 34 HA THR 6 HA THR 6 -1.749 -7.970 -1.316 35 HB THR 6 HB THR 6 0.119 -8.483 -2.708 36 HG1 THR 6 1HG THR 6 -1.557 -7.641 -4.794 37 HG21 THR 6 3HG2 THR 6 -1.212 -10.398 -1.984 38 HG22 THR 6 1HG2 THR 6 -0.519 -10.696 -3.597 39 HG23 THR 6 2HG2 THR 6 -2.237 -10.259 -3.432 40 H LEU 7 H LEU 7 -2.795 -5.947 -3.993 41 HA LEU 7 HA LEU 7 -0.943 -3.793 -3.291 42 HB2 LEU 7 2HB LEU 7 -2.859 -4.332 -5.556 43 HB3 LEU 7 1HB LEU 7 -2.247 -2.694 -5.246 44 HG LEU 7 HG LEU 7 -0.006 -4.431 -5.142 45 HD11 LEU 7 1HD1 LEU 7 -0.387 -5.025 -7.779 46 HD12 LEU 7 2HD1 LEU 7 -2.033 -5.263 -7.142 47 HD13 LEU 7 3HD1 LEU 7 -0.669 -6.170 -6.445 48 HD21 LEU 7 3HD2 LEU 7 -0.007 -2.074 -5.827 49 HD22 LEU 7 1HD2 LEU 7 0.711 -3.093 -7.097 50 HD23 LEU 7 2HD2 LEU 7 -0.950 -2.482 -7.280 51 H THR 8 H THR 8 -3.779 -4.847 -1.963 52 HA THR 8 HA THR 8 -4.851 -2.171 -1.402 53 HB THR 8 HB THR 8 -5.928 -4.986 -1.010 54 HG1 THR 8 1HG THR 8 -7.331 -4.312 -2.727 55 HG21 THR 8 3HG2 THR 8 -7.380 -2.353 -0.513 56 HG22 THR 8 1HG2 THR 8 -8.101 -3.980 -0.466 57 HG23 THR 8 2HG2 THR 8 -6.888 -3.509 0.747 58 H ARG 9 H ARG 9 -2.805 -4.617 -0.055 59 HA ARG 9 HA ARG 9 -3.139 -3.604 2.680 60 HB2 ARG 9 1HB ARG 9 -2.943 -6.105 1.962 61 HB3 ARG 9 2HB ARG 9 -1.202 -5.755 1.843 62 HG2 ARG 9 1HG ARG 9 -1.929 -4.581 4.261 63 HG3 ARG 9 2HG ARG 9 -2.902 -6.067 4.225 64 HD2 ARG 9 1HD ARG 9 -1.059 -7.149 4.949 65 HD3 ARG 9 2HD ARG 9 -0.377 -6.885 3.326 66 HE ARG 9 HE ARG 9 0.945 -5.170 4.160 67 HH11 ARG 9 2HH2 ARG 9 -1.435 -5.868 6.665 68 HH12 ARG 9 1HH2 ARG 9 -0.593 -4.924 7.852 69 HH21 ARG 9 2HH1 ARG 9 1.983 -3.959 5.780 70 HH22 ARG 9 1HH1 ARG 9 1.315 -3.946 7.367 71 H TRP 10 H TRP 10 -0.215 -4.258 0.492 72 HA TRP 10 HA TRP 10 1.489 -2.561 1.807 73 HB2 TRP 10 1HB TRP 10 2.723 -3.606 0.323 74 HB3 TRP 10 2HB TRP 10 1.332 -3.938 -0.718 75 HD1 TRP 10 HD TRP 10 1.092 -2.550 -2.874 76 HE1 TRP 10 1HE TRP 10 2.441 -0.719 -4.006 77 HE3 TRP 10 3HE TRP 10 4.329 -1.593 0.880 78 HZ2 TRP 10 2HZ TRP 10 4.640 0.935 -3.348 79 HZ3 TRP 10 3HZ TRP 10 5.838 0.368 0.731 80 HH2 TRP 10 HH TRP 10 6.043 1.589 -1.419 81 H ALA 11 H ALA 11 -1.145 -1.613 -0.330 82 HA ALA 11 HA ALA 11 -0.395 1.124 -0.667 83 HB1 ALA 11 1HB ALA 11 -2.860 1.348 -1.249 84 HB2 ALA 11 2HB ALA 11 -2.984 -0.406 -0.974 85 HB3 ALA 11 3HB ALA 11 -1.906 0.223 -2.243 86 H HIS 12 H HIS 12 -1.280 -0.490 2.201 87 HA HIS 12 HA HIS 12 -2.678 1.783 3.361 88 HB2 HIS 12 2HB HIS 12 -3.437 0.329 4.859 89 HB3 HIS 12 1HB HIS 12 -2.817 -0.906 3.758 90 HD1 HIS 12 1HD HIS 12 -1.491 1.019 6.759 91 HD2 HIS 12 2HD HIS 12 -1.116 -2.609 4.845 92 HE1 HIS 12 1HE HIS 12 0.052 -0.387 8.232 93 HE2 HIS 12 2HE HIS 12 0.329 -2.585 6.959 94 H TYR 13 H TYR 13 0.570 0.642 2.960 95 HA TYR 13 HA TYR 13 1.790 1.930 5.223 96 HB2 TYR 13 1HB TYR 13 2.828 -0.010 4.294 97 HB3 TYR 13 2HB TYR 13 2.813 0.675 2.659 98 HD1 TYR 13 2HD TYR 13 4.329 0.972 6.039 99 HD2 TYR 13 1HD TYR 13 4.562 2.222 1.932 100 HE1 TYR 13 2HE TYR 13 6.621 1.797 6.418 101 HE2 TYR 13 1HE TYR 13 6.795 3.163 2.334 102 HH TYR 13 HH TYR 13 8.279 3.051 5.593 103 H ASN 14 H ASN 14 2.570 2.523 1.779 104 HA ASN 14 HA ASN 14 3.363 5.128 1.983 105 HB2 ASN 14 2HB ASN 14 3.255 5.268 -0.372 106 HB3 ASN 14 1HB ASN 14 3.592 3.567 -0.001 107 HD21 ASN 14 2HD2 ASN 14 2.169 1.976 -0.832 108 HD22 ASN 14 1HD2 ASN 14 0.611 2.426 -1.476 109 H ALA 15 H ALA 15 0.010 3.993 2.054 110 HA ALA 15 HA ALA 15 -1.411 6.229 1.229 111 HB1 ALA 15 1HB ALA 15 -2.803 5.354 3.443 112 HB2 ALA 15 2HB ALA 15 -2.910 4.639 1.816 113 HB3 ALA 15 3HB ALA 15 -1.820 3.928 3.032 114 H LEU 16 H LEU 16 0.139 5.590 4.384 115 HA LEU 16 HA LEU 16 -0.403 8.360 5.276 116 HB2 LEU 16 2HB LEU 16 -1.234 6.510 6.701 117 HB3 LEU 16 1HB LEU 16 0.420 5.887 6.836 118 HG LEU 16 HG LEU 16 0.898 8.366 7.661 119 HD11 LEU 16 1HD1 LEU 16 -0.916 9.221 9.094 120 HD12 LEU 16 2HD1 LEU 16 -1.362 9.216 7.372 121 HD13 LEU 16 3HD1 LEU 16 -2.000 7.961 8.459 122 HD21 LEU 16 3HD2 LEU 16 -0.263 6.156 9.380 123 HD22 LEU 16 1HD2 LEU 16 0.693 7.534 9.977 124 HD23 LEU 16 2HD2 LEU 16 1.436 6.344 8.881 125 H ILE 17 H ILE 17 2.190 5.995 4.559 126 HA ILE 17 HA ILE 17 4.319 7.781 5.415 127 HB ILE 17 HB ILE 17 4.364 5.160 3.898 128 HG12 ILE 17 1HG1 ILE 17 3.261 4.875 6.046 129 HG13 ILE 17 2HG1 ILE 17 4.781 3.988 5.937 130 HG21 ILE 17 1HG2 ILE 17 6.706 5.182 5.287 131 HG22 ILE 17 2HG2 ILE 17 6.535 6.903 4.868 132 HG23 ILE 17 3HG2 ILE 17 6.524 5.669 3.585 133 HD11 ILE 17 3HD1 ILE 17 4.317 6.559 7.499 134 HD12 ILE 17 1HD1 ILE 17 4.463 4.921 8.177 135 HD13 ILE 17 2HD1 ILE 17 5.864 5.685 7.389 136 H ARG 18 H ARG 18 2.239 8.244 2.968 137 HA ARG 18 HA ARG 18 3.594 8.570 0.649 138 HB2 ARG 18 2HB ARG 18 1.255 9.862 1.874 139 HB3 ARG 18 1HB ARG 18 2.121 10.911 0.729 140 HG2 ARG 18 1HG ARG 18 2.096 8.531 -0.636 141 HG3 ARG 18 2HG ARG 18 0.553 8.444 0.238 142 HD2 ARG 18 2HD ARG 18 0.131 10.840 -0.643 143 HD3 ARG 18 1HD ARG 18 1.476 10.523 -1.765 144 HE ARG 18 HE ARG 18 0.199 8.876 -2.836 145 HH11 ARG 18 2HH2 ARG 18 -1.550 9.978 -0.005 146 HH12 ARG 18 1HH2 ARG 18 -3.076 9.352 -0.534 147 HH21 ARG 18 2HH1 ARG 18 -1.825 8.013 -3.488 148 HH22 ARG 18 1HH1 ARG 18 -3.209 8.242 -2.473 149 H ALA 19 H ALA 19 4.712 10.127 -0.394 150 HA ALA 19 HA ALA 19 6.415 11.569 -0.696 151 HB1 ALA 19 1HB ALA 19 6.196 13.800 0.368 152 HB2 ALA 19 2HB ALA 19 4.654 13.225 -0.309 153 HB3 ALA 19 3HB ALA 19 4.937 13.150 1.446 154 H PHE 20 H PHE 20 7.550 9.612 0.351 155 HA PHE 20 HA PHE 20 8.922 8.634 1.816 156 HB2 PHE 20 2HB PHE 20 10.486 9.846 0.685 157 HB3 PHE 20 1HB PHE 20 9.915 11.396 1.319 158 HD1 PHE 20 2HD PHE 20 11.546 8.222 2.547 159 HD2 PHE 20 1HD PHE 20 10.965 12.439 3.052 160 HE1 PHE 20 2HE PHE 20 13.207 8.230 4.388 161 HE2 PHE 20 1HE PHE 20 12.628 12.461 4.885 162 HZ PHE 20 HZ PHE 20 13.783 10.358 5.529 Start of MODEL 18 1 H1 HIS 1 H HIS 1 -6.439 -10.832 -7.693 2 HA HIS 1 HA HIS 1 -7.592 -11.426 -5.186 3 HB2 HIS 1 1HB HIS 1 -8.440 -13.199 -7.370 4 HB3 HIS 1 2HB HIS 1 -7.803 -14.044 -5.953 5 HD1 HIS 1 1HD HIS 1 -10.039 -14.897 -4.999 6 HD2 HIS 1 2HD HIS 1 -10.039 -10.851 -5.815 7 HE1 HIS 1 1HE HIS 1 -12.242 -13.989 -4.080 8 HE2 HIS 1 2HE HIS 1 -12.202 -11.488 -4.597 9 H GLY 2 H GLY 2 -5.232 -10.562 -5.438 10 HA2 GLY 2 1HA GLY 2 -3.451 -12.420 -4.326 11 HA3 GLY 2 2HA GLY 2 -3.078 -12.289 -6.057 12 H LEU 3 H LEU 3 -2.309 -10.315 -6.924 13 HA LEU 3 HA LEU 3 -0.793 -8.674 -5.255 14 HB2 LEU 3 2HB LEU 3 -0.306 -7.318 -7.148 15 HB3 LEU 3 1HB LEU 3 -0.348 -9.015 -7.651 16 HG LEU 3 HG LEU 3 -2.875 -7.465 -7.963 17 HD11 LEU 3 1HD1 LEU 3 -2.082 -6.473 -10.088 18 HD12 LEU 3 2HD1 LEU 3 -1.184 -5.838 -8.688 19 HD13 LEU 3 3HD1 LEU 3 -0.439 -7.063 -9.743 20 HD21 LEU 3 3HD2 LEU 3 -1.377 -9.422 -9.753 21 HD22 LEU 3 1HD2 LEU 3 -2.700 -9.841 -8.637 22 HD23 LEU 3 2HD2 LEU 3 -3.015 -8.786 -10.036 23 H ALA 4 H ALA 4 -4.085 -8.086 -6.549 24 HA ALA 4 HA ALA 4 -4.532 -5.521 -5.709 25 HB1 ALA 4 1HB ALA 4 -6.084 -6.913 -7.035 26 HB2 ALA 4 2HB ALA 4 -6.896 -6.133 -5.657 27 HB3 ALA 4 3HB ALA 4 -6.469 -7.858 -5.576 28 H SER 5 H SER 5 -4.079 -8.325 -3.691 29 HA SER 5 HA SER 5 -5.164 -7.124 -1.244 30 HB2 SER 5 2HB SER 5 -5.624 -9.476 -1.520 31 HB3 SER 5 1HB SER 5 -3.922 -9.820 -1.900 32 HG SER 5 HG SER 5 -4.285 -10.354 0.297 33 H THR 6 H THR 6 -1.992 -8.368 -2.550 34 HA THR 6 HA THR 6 -0.333 -7.516 -0.555 35 HB THR 6 HB THR 6 1.475 -7.519 -2.128 36 HG1 THR 6 1HG THR 6 -0.527 -6.845 -3.975 37 HG21 THR 6 3HG2 THR 6 0.592 -9.708 -1.498 38 HG22 THR 6 1HG2 THR 6 1.175 -9.732 -3.180 39 HG23 THR 6 2HG2 THR 6 -0.571 -9.647 -2.843 40 H LEU 7 H LEU 7 -1.948 -5.469 -2.890 41 HA LEU 7 HA LEU 7 -0.474 -3.069 -2.090 42 HB2 LEU 7 1HB LEU 7 -2.496 -3.761 -4.226 43 HB3 LEU 7 2HB LEU 7 -2.097 -2.076 -3.834 44 HG LEU 7 HG LEU 7 0.326 -3.643 -4.156 45 HD11 LEU 7 1HD1 LEU 7 -1.080 -5.048 -5.631 46 HD12 LEU 7 2HD1 LEU 7 -1.584 -3.596 -6.528 47 HD13 LEU 7 3HD1 LEU 7 0.118 -4.119 -6.565 48 HD21 LEU 7 3HD2 LEU 7 -0.880 -1.316 -5.711 49 HD22 LEU 7 1HD2 LEU 7 0.817 -1.850 -5.795 50 HD23 LEU 7 2HD2 LEU 7 0.167 -1.184 -4.277 51 H THR 8 H THR 8 -2.948 -4.781 -0.677 52 HA THR 8 HA THR 8 -4.411 -2.421 0.264 53 HB THR 8 HB THR 8 -4.874 -5.419 0.453 54 HG1 THR 8 1HG THR 8 -6.618 -4.846 -1.020 55 HG21 THR 8 3HG2 THR 8 -6.750 -3.200 1.364 56 HG22 THR 8 1HG2 THR 8 -7.131 -4.937 1.289 57 HG23 THR 8 2HG2 THR 8 -5.907 -4.343 2.436 58 H ARG 9 H ARG 9 -1.809 -4.514 1.172 59 HA ARG 9 HA ARG 9 -2.011 -3.706 3.997 60 HB2 ARG 9 2HB ARG 9 -0.198 -5.722 2.652 61 HB3 ARG 9 1HB ARG 9 -0.114 -5.266 4.362 62 HG2 ARG 9 1HG ARG 9 -1.426 -7.115 4.583 63 HG3 ARG 9 2HG ARG 9 -2.713 -5.932 4.259 64 HD2 ARG 9 2HD ARG 9 -3.169 -6.809 2.198 65 HD3 ARG 9 1HD ARG 9 -1.452 -7.122 1.841 66 HE ARG 9 HE ARG 9 -3.359 -8.884 3.152 67 HH11 ARG 9 2HH2 ARG 9 0.078 -8.330 2.571 68 HH12 ARG 9 1HH2 ARG 9 0.533 -9.946 2.998 69 HH21 ARG 9 2HH1 ARG 9 -2.694 -10.975 3.755 70 HH22 ARG 9 1HH1 ARG 9 -1.025 -11.418 3.641 71 H TRP 10 H TRP 10 0.594 -3.811 1.408 72 HA TRP 10 HA TRP 10 2.336 -2.104 2.767 73 HB2 TRP 10 1HB TRP 10 3.524 -2.981 1.137 74 HB3 TRP 10 2HB TRP 10 2.082 -3.387 0.196 75 HD1 TRP 10 HD TRP 10 1.502 -1.896 -1.829 76 HE1 TRP 10 1HE TRP 10 2.584 0.098 -2.970 77 HE3 TRP 10 3HE TRP 10 5.066 -0.930 1.611 78 HZ2 TRP 10 2HZ TRP 10 4.729 1.862 -2.454 79 HZ3 TRP 10 3HZ TRP 10 6.422 1.144 1.421 80 HH2 TRP 10 HH TRP 10 6.302 2.498 -0.650 81 H ALA 11 H ALA 11 -0.554 -1.349 0.900 82 HA ALA 11 HA ALA 11 -0.079 1.498 0.785 83 HB1 ALA 11 1HB ALA 11 -2.343 1.601 -0.082 84 HB2 ALA 11 2HB ALA 11 -2.634 -0.089 0.391 85 HB3 ALA 11 3HB ALA 11 -1.450 0.286 -0.883 86 H HIS 12 H HIS 12 -0.543 -0.368 3.469 87 HA HIS 12 HA HIS 12 -1.933 1.814 4.891 88 HB2 HIS 12 1HB HIS 12 -1.952 -1.102 4.995 89 HB3 HIS 12 2HB HIS 12 -1.615 -0.386 6.582 90 HD1 HIS 12 1HD HIS 12 -3.787 -0.285 7.805 91 HD2 HIS 12 2HD HIS 12 -4.217 0.626 3.807 92 HE1 HIS 12 1HE HIS 12 -6.254 0.311 7.475 93 HE2 HIS 12 2HE HIS 12 -6.482 0.864 4.993 94 H TYR 13 H TYR 13 1.116 1.034 4.059 95 HA TYR 13 HA TYR 13 2.372 1.754 6.635 96 HB2 TYR 13 1HB TYR 13 3.217 0.282 4.145 97 HB3 TYR 13 2HB TYR 13 4.447 1.046 5.171 98 HD1 TYR 13 2HD TYR 13 1.893 -1.611 4.971 99 HD2 TYR 13 1HD TYR 13 4.915 0.256 7.365 100 HE1 TYR 13 2HE TYR 13 2.017 -3.645 6.364 101 HE2 TYR 13 1HE TYR 13 5.078 -1.778 8.763 102 HH TYR 13 HH TYR 13 2.803 -4.514 8.258 103 H ASN 14 H ASN 14 3.704 2.194 3.370 104 HA ASN 14 HA ASN 14 4.482 4.867 3.746 105 HB2 ASN 14 2HB ASN 14 5.279 3.036 2.058 106 HB3 ASN 14 1HB ASN 14 3.992 3.690 1.023 107 HD21 ASN 14 2HD2 ASN 14 4.113 6.017 0.434 108 HD22 ASN 14 1HD2 ASN 14 5.693 6.740 0.395 109 H ALA 15 H ALA 15 1.253 3.661 3.052 110 HA ALA 15 HA ALA 15 -0.016 5.609 1.674 111 HB1 ALA 15 1HB ALA 15 -1.393 5.269 4.189 112 HB2 ALA 15 2HB ALA 15 -0.674 3.721 3.686 113 HB3 ALA 15 3HB ALA 15 -1.784 4.584 2.593 114 H LEU 16 H LEU 16 1.449 6.017 4.884 115 HA LEU 16 HA LEU 16 0.560 8.827 5.006 116 HB2 LEU 16 2HB LEU 16 0.724 6.772 6.912 117 HB3 LEU 16 1HB LEU 16 2.054 7.883 7.301 118 HG LEU 16 HG LEU 16 -0.787 8.831 6.801 119 HD11 LEU 16 1HD1 LEU 16 -0.749 7.236 8.697 120 HD12 LEU 16 2HD1 LEU 16 0.548 8.185 9.461 121 HD13 LEU 16 3HD1 LEU 16 -1.067 8.900 9.243 122 HD21 LEU 16 3HD2 LEU 16 -0.051 10.830 8.035 123 HD22 LEU 16 1HD2 LEU 16 0.995 10.549 6.623 124 HD23 LEU 16 2HD2 LEU 16 1.565 10.116 8.253 125 H ILE 17 H ILE 17 3.487 6.806 4.717 126 HA ILE 17 HA ILE 17 5.308 9.052 4.891 127 HB ILE 17 HB ILE 17 5.842 6.227 3.961 128 HG12 ILE 17 2HG1 ILE 17 4.764 5.899 6.050 129 HG13 ILE 17 1HG1 ILE 17 6.498 5.638 6.251 130 HG21 ILE 17 1HG2 ILE 17 7.662 7.868 3.605 131 HG22 ILE 17 2HG2 ILE 17 7.709 8.158 5.360 132 HG23 ILE 17 3HG2 ILE 17 8.107 6.549 4.713 133 HD11 ILE 17 3HD1 ILE 17 6.721 7.826 7.367 134 HD12 ILE 17 1HD1 ILE 17 5.545 6.783 8.200 135 HD13 ILE 17 2HD1 ILE 17 4.976 8.110 7.161 136 H ARG 18 H ARG 18 3.098 8.432 2.608 137 HA ARG 18 HA ARG 18 4.687 8.727 0.193 138 HB2 ARG 18 1HB ARG 18 2.217 7.625 0.859 139 HB3 ARG 18 2HB ARG 18 1.767 9.151 0.075 140 HG2 ARG 18 2HG ARG 18 3.761 7.263 -1.197 141 HG3 ARG 18 1HG ARG 18 2.016 7.017 -1.383 142 HD2 ARG 18 1HD ARG 18 1.728 9.011 -2.594 143 HD3 ARG 18 2HD ARG 18 3.270 9.690 -2.029 144 HE ARG 18 HE ARG 18 2.835 7.952 -4.288 145 HH11 ARG 18 2HH2 ARG 18 5.295 8.752 -1.900 146 HH12 ARG 18 1HH2 ARG 18 6.613 8.361 -2.953 147 HH21 ARG 18 2HH1 ARG 18 4.619 7.362 -5.602 148 HH22 ARG 18 1HH1 ARG 18 6.221 7.544 -4.978 149 H ALA 19 H ALA 19 4.922 10.548 -0.978 150 HA ALA 19 HA ALA 19 3.568 13.015 -0.081 151 HB1 ALA 19 1HB ALA 19 5.712 14.212 -0.453 152 HB2 ALA 19 2HB ALA 19 6.508 12.654 -0.783 153 HB3 ALA 19 3HB ALA 19 5.838 12.988 0.832 154 H PHE 20 H PHE 20 2.230 11.873 -1.900 155 HA PHE 20 HA PHE 20 2.838 11.802 -4.547 156 HB2 PHE 20 1HB PHE 20 0.701 11.190 -3.341 157 HB3 PHE 20 2HB PHE 20 0.249 12.905 -3.403 158 HD1 PHE 20 2HD PHE 20 1.396 10.119 -5.611 159 HD2 PHE 20 1HD PHE 20 -0.945 13.708 -5.310 160 HE1 PHE 20 2HE PHE 20 0.450 9.684 -7.859 161 HE2 PHE 20 1HE PHE 20 -1.905 13.264 -7.554 162 HZ PHE 20 HZ PHE 20 -1.198 11.262 -8.836 Start of MODEL 19 1 H1 HIS 1 H HIS 1 -7.759 -11.513 -4.057 2 HA HIS 1 HA HIS 1 -8.518 -13.048 -6.318 3 HB2 HIS 1 2HB HIS 1 -8.950 -10.646 -7.144 4 HB3 HIS 1 1HB HIS 1 -7.188 -10.476 -7.177 5 HD1 HIS 1 1HD HIS 1 -9.868 -11.411 -9.394 6 HD2 HIS 1 2HD HIS 1 -5.963 -12.593 -8.771 7 HE1 HIS 1 1HE HIS 1 -9.151 -12.643 -11.515 8 HE2 HIS 1 2HE HIS 1 -6.725 -13.320 -11.105 9 H GLY 2 H GLY 2 -5.767 -10.763 -5.652 10 HA2 GLY 2 1HA GLY 2 -4.012 -12.659 -4.538 11 HA3 GLY 2 2HA GLY 2 -3.670 -12.533 -6.277 12 H LEU 3 H LEU 3 -2.739 -10.683 -7.124 13 HA LEU 3 HA LEU 3 -1.246 -9.002 -5.488 14 HB2 LEU 3 1HB LEU 3 -0.671 -7.749 -7.424 15 HB3 LEU 3 2HB LEU 3 -0.751 -9.463 -7.864 16 HG LEU 3 HG LEU 3 -3.258 -7.931 -8.275 17 HD11 LEU 3 1HD1 LEU 3 -2.423 -6.853 -10.343 18 HD12 LEU 3 2HD1 LEU 3 -0.774 -7.395 -9.950 19 HD13 LEU 3 3HD1 LEU 3 -1.602 -6.227 -8.893 20 HD21 LEU 3 3HD2 LEU 3 -3.281 -9.204 -10.378 21 HD22 LEU 3 1HD2 LEU 3 -2.979 -10.280 -8.992 22 HD23 LEU 3 2HD2 LEU 3 -1.634 -9.793 -10.052 23 H ALA 4 H ALA 4 -4.490 -8.412 -6.862 24 HA ALA 4 HA ALA 4 -4.916 -5.803 -6.142 25 HB1 ALA 4 1HB ALA 4 -6.463 -7.227 -7.440 26 HB2 ALA 4 2HB ALA 4 -7.288 -6.379 -6.111 27 HB3 ALA 4 3HB ALA 4 -6.887 -8.106 -5.952 28 H SER 5 H SER 5 -4.502 -8.515 -3.973 29 HA SER 5 HA SER 5 -5.612 -7.092 -1.647 30 HB2 SER 5 1HB SER 5 -6.146 -9.491 -1.931 31 HB3 SER 5 2HB SER 5 -4.407 -9.874 -1.924 32 HG SER 5 HG SER 5 -5.336 -10.134 0.207 33 H THR 6 H THR 6 -2.481 -8.509 -2.840 34 HA THR 6 HA THR 6 -0.812 -7.602 -0.868 35 HB THR 6 HB THR 6 1.006 -7.753 -2.411 36 HG1 THR 6 1HG THR 6 -0.932 -7.091 -4.325 37 HG21 THR 6 3HG2 THR 6 0.043 -9.882 -1.695 38 HG22 THR 6 1HG2 THR 6 0.649 -10.000 -3.365 39 HG23 THR 6 2HG2 THR 6 -1.098 -9.846 -3.062 40 H LEU 7 H LEU 7 -2.347 -5.639 -3.361 41 HA LEU 7 HA LEU 7 -0.767 -3.294 -2.687 42 HB2 LEU 7 1HB LEU 7 -1.975 -2.165 -4.411 43 HB3 LEU 7 2HB LEU 7 -1.306 -3.680 -5.015 44 HG LEU 7 HG LEU 7 -3.692 -4.628 -4.661 45 HD11 LEU 7 1HD1 LEU 7 -4.640 -2.714 -3.399 46 HD12 LEU 7 2HD1 LEU 7 -4.365 -1.663 -4.810 47 HD13 LEU 7 3HD1 LEU 7 -5.520 -3.014 -4.918 48 HD21 LEU 7 3HD2 LEU 7 -3.162 -2.535 -6.801 49 HD22 LEU 7 1HD2 LEU 7 -2.567 -4.212 -6.828 50 HD23 LEU 7 2HD2 LEU 7 -4.315 -3.885 -6.907 51 H THR 8 H THR 8 -3.380 -4.824 -1.215 52 HA THR 8 HA THR 8 -4.743 -2.369 -0.383 53 HB THR 8 HB THR 8 -5.329 -5.333 -0.136 54 HG1 THR 8 1HG THR 8 -7.066 -4.676 -1.583 55 HG21 THR 8 3HG2 THR 8 -7.113 -3.056 0.814 56 HG22 THR 8 1HG2 THR 8 -7.556 -4.777 0.730 57 HG23 THR 8 2HG2 THR 8 -6.299 -4.237 1.867 58 H ARG 9 H ARG 9 -2.244 -4.515 0.671 59 HA ARG 9 HA ARG 9 -2.505 -3.599 3.445 60 HB2 ARG 9 2HB ARG 9 -2.265 -6.015 2.871 61 HB3 ARG 9 1HB ARG 9 -0.631 -5.662 2.263 62 HG2 ARG 9 2HG ARG 9 0.195 -5.145 4.389 63 HG3 ARG 9 1HG ARG 9 -1.418 -4.765 5.034 64 HD2 ARG 9 2HD ARG 9 -0.634 -7.568 4.176 65 HD3 ARG 9 1HD ARG 9 -0.354 -6.960 5.825 66 HE ARG 9 HE ARG 9 -3.053 -6.474 5.001 67 HH11 ARG 9 2HH2 ARG 9 -0.988 -9.083 6.067 68 HH12 ARG 9 1HH2 ARG 9 -2.269 -9.997 6.795 69 HH21 ARG 9 2HH1 ARG 9 -4.747 -7.690 5.992 70 HH22 ARG 9 1HH1 ARG 9 -4.368 -9.205 6.737 71 H TRP 10 H TRP 10 0.165 -3.741 0.912 72 HA TRP 10 HA TRP 10 1.859 -2.002 2.285 73 HB2 TRP 10 1HB TRP 10 3.089 -2.842 0.674 74 HB3 TRP 10 2HB TRP 10 1.667 -3.299 -0.277 75 HD1 TRP 10 HD TRP 10 1.109 -1.885 -2.352 76 HE1 TRP 10 1HE TRP 10 2.129 0.140 -3.494 77 HE3 TRP 10 3HE TRP 10 4.512 -0.697 1.179 78 HZ2 TRP 10 2HZ TRP 10 4.177 2.009 -2.946 79 HZ3 TRP 10 3HZ TRP 10 5.772 1.438 0.996 80 HH2 TRP 10 HH TRP 10 5.657 2.752 -1.103 81 H ALA 11 H ALA 11 -1.017 -1.282 0.381 82 HA ALA 11 HA ALA 11 -0.609 1.550 0.192 83 HB1 ALA 11 1HB ALA 11 -3.043 1.576 -0.360 84 HB2 ALA 11 2HB ALA 11 -3.082 -0.178 -0.063 85 HB3 ALA 11 3HB ALA 11 -2.077 0.480 -1.376 86 H HIS 12 H HIS 12 -1.071 -0.300 2.946 87 HA HIS 12 HA HIS 12 -2.484 1.873 4.372 88 HB2 HIS 12 2HB HIS 12 -2.439 -1.062 4.488 89 HB3 HIS 12 1HB HIS 12 -2.196 -0.299 6.069 90 HD1 HIS 12 1HD HIS 12 -4.421 -0.294 7.191 91 HD2 HIS 12 2HD HIS 12 -4.696 0.642 3.182 92 HE1 HIS 12 1HE HIS 12 -6.883 0.266 6.758 93 HE2 HIS 12 2HE HIS 12 -7.012 0.833 4.274 94 H TYR 13 H TYR 13 0.557 1.213 3.527 95 HA TYR 13 HA TYR 13 1.772 1.883 6.145 96 HB2 TYR 13 1HB TYR 13 2.214 -0.199 4.354 97 HB3 TYR 13 2HB TYR 13 3.506 0.955 3.959 98 HD1 TYR 13 2HD TYR 13 1.799 -0.541 6.937 99 HD2 TYR 13 1HD TYR 13 5.480 0.870 5.227 100 HE1 TYR 13 2HE TYR 13 3.036 -1.507 8.835 101 HE2 TYR 13 1HE TYR 13 6.733 -0.097 7.129 102 HH TYR 13 HH TYR 13 4.983 -1.599 9.886 103 H ASN 14 H ASN 14 2.810 2.246 2.709 104 HA ASN 14 HA ASN 14 3.964 4.764 2.949 105 HB2 ASN 14 1HB ASN 14 4.244 3.156 1.054 106 HB3 ASN 14 2HB ASN 14 2.636 3.632 0.473 107 HD21 ASN 14 2HD2 ASN 14 3.007 4.847 -1.338 108 HD22 ASN 14 1HD2 ASN 14 4.109 6.201 -1.361 109 H ALA 15 H ALA 15 0.548 4.068 3.060 110 HA ALA 15 HA ALA 15 -0.645 6.315 1.965 111 HB1 ALA 15 1HB ALA 15 -1.911 5.788 4.433 112 HB2 ALA 15 2HB ALA 15 -2.342 5.143 2.832 113 HB3 ALA 15 3HB ALA 15 -1.236 4.234 3.890 114 H LEU 16 H LEU 16 1.385 6.074 4.840 115 HA LEU 16 HA LEU 16 0.912 8.906 5.532 116 HB2 LEU 16 1HB LEU 16 1.280 6.561 7.073 117 HB3 LEU 16 2HB LEU 16 2.744 7.545 7.290 118 HG LEU 16 HG LEU 16 0.978 9.502 7.536 119 HD11 LEU 16 1HD1 LEU 16 -1.066 8.779 8.718 120 HD12 LEU 16 2HD1 LEU 16 -0.635 7.080 8.408 121 HD13 LEU 16 3HD1 LEU 16 -1.005 8.166 7.047 122 HD21 LEU 16 3HD2 LEU 16 2.619 8.880 9.221 123 HD22 LEU 16 1HD2 LEU 16 1.039 9.181 9.984 124 HD23 LEU 16 2HD2 LEU 16 1.605 7.512 9.739 125 H ILE 17 H ILE 17 3.433 6.652 4.360 126 HA ILE 17 HA ILE 17 5.548 8.628 4.444 127 HB ILE 17 HB ILE 17 5.576 5.937 3.043 128 HG12 ILE 17 1HG1 ILE 17 6.426 6.361 5.917 129 HG13 ILE 17 2HG1 ILE 17 4.774 5.861 5.519 130 HG21 ILE 17 1HG2 ILE 17 7.485 7.489 2.660 131 HG22 ILE 17 2HG2 ILE 17 7.981 6.036 3.563 132 HG23 ILE 17 3HG2 ILE 17 7.748 7.580 4.419 133 HD11 ILE 17 3HD1 ILE 17 5.666 3.828 4.408 134 HD12 ILE 17 1HD1 ILE 17 6.170 3.921 6.112 135 HD13 ILE 17 2HD1 ILE 17 7.320 4.337 4.820 136 H ARG 18 H ARG 18 2.887 8.566 2.561 137 HA ARG 18 HA ARG 18 4.016 8.996 -0.047 138 HB2 ARG 18 2HB ARG 18 1.461 8.435 1.143 139 HB3 ARG 18 1HB ARG 18 1.316 9.893 0.137 140 HG2 ARG 18 2HG ARG 18 2.152 8.747 -1.799 141 HG3 ARG 18 1HG ARG 18 2.643 7.344 -0.833 142 HD2 ARG 18 1HD ARG 18 0.681 6.598 -1.831 143 HD3 ARG 18 2HD ARG 18 0.115 7.144 -0.242 144 HE ARG 18 HE ARG 18 -0.509 8.259 -2.841 145 HH11 ARG 18 2HH2 ARG 18 -0.619 9.000 0.614 146 HH12 ARG 18 1HH2 ARG 18 -1.844 10.204 0.414 147 HH21 ARG 18 2HH1 ARG 18 -2.093 9.852 -3.027 148 HH22 ARG 18 1HH1 ARG 18 -2.636 10.681 -1.609 149 H ALA 19 H ALA 19 5.420 10.650 0.241 150 HA ALA 19 HA ALA 19 4.288 13.295 -0.210 151 HB1 ALA 19 1HB ALA 19 5.603 14.358 1.607 152 HB2 ALA 19 2HB ALA 19 4.367 13.242 2.235 153 HB3 ALA 19 3HB ALA 19 6.076 12.744 2.191 154 H PHE 20 H PHE 20 5.327 12.132 -2.186 155 HA PHE 20 HA PHE 20 8.195 12.709 -2.386 156 HB2 PHE 20 2HB PHE 20 6.391 10.796 -3.510 157 HB3 PHE 20 1HB PHE 20 7.104 11.739 -4.833 158 HD1 PHE 20 2HD PHE 20 9.807 12.224 -4.348 159 HD2 PHE 20 1HD PHE 20 7.499 8.851 -3.016 160 HE1 PHE 20 2HE PHE 20 11.864 10.852 -4.255 161 HE2 PHE 20 1HE PHE 20 9.556 7.472 -2.949 162 HZ PHE 20 HZ PHE 20 11.739 8.466 -3.586 Start of MODEL 20 1 H1 HIS 1 H HIS 1 -7.588 -11.625 -4.145 2 HA HIS 1 HA HIS 1 -8.227 -13.103 -6.470 3 HB2 HIS 1 2HB HIS 1 -7.388 -10.260 -7.040 4 HB3 HIS 1 1HB HIS 1 -7.175 -11.580 -8.194 5 HD1 HIS 1 1HD HIS 1 -8.927 -9.398 -9.236 6 HD2 HIS 1 2HD HIS 1 -10.376 -12.518 -6.948 7 HE1 HIS 1 1HE HIS 1 -11.414 -9.567 -9.763 8 HE2 HIS 1 2HE HIS 1 -12.271 -11.510 -8.339 9 H GLY 2 H GLY 2 -5.599 -10.737 -5.675 10 HA2 GLY 2 2HA GLY 2 -3.763 -12.597 -4.646 11 HA3 GLY 2 1HA GLY 2 -3.426 -12.396 -6.379 12 H LEU 3 H LEU 3 -2.704 -10.432 -7.193 13 HA LEU 3 HA LEU 3 -1.207 -8.766 -5.528 14 HB2 LEU 3 2HB LEU 3 -0.753 -7.410 -7.433 15 HB3 LEU 3 1HB LEU 3 -0.766 -9.111 -7.926 16 HG LEU 3 HG LEU 3 -3.323 -7.608 -8.230 17 HD11 LEU 3 1HD1 LEU 3 -2.562 -6.618 -10.368 18 HD12 LEU 3 2HD1 LEU 3 -0.908 -7.179 -10.031 19 HD13 LEU 3 3HD1 LEU 3 -1.665 -5.958 -8.979 20 HD21 LEU 3 3HD2 LEU 3 -3.457 -8.945 -10.293 21 HD22 LEU 3 1HD2 LEU 3 -3.113 -9.985 -8.889 22 HD23 LEU 3 2HD2 LEU 3 -1.806 -9.553 -10.017 23 H ALA 4 H ALA 4 -4.514 -8.248 -6.809 24 HA ALA 4 HA ALA 4 -5.004 -5.681 -5.993 25 HB1 ALA 4 1HB ALA 4 -6.539 -7.115 -7.297 26 HB2 ALA 4 2HB ALA 4 -7.357 -6.339 -5.920 27 HB3 ALA 4 3HB ALA 4 -6.895 -8.055 -5.828 28 H SER 5 H SER 5 -4.459 -8.450 -3.952 29 HA SER 5 HA SER 5 -5.608 -7.222 -1.538 30 HB2 SER 5 2HB SER 5 -5.841 -9.721 -2.301 31 HB3 SER 5 1HB SER 5 -4.178 -9.877 -1.683 32 HG SER 5 HG SER 5 -5.780 -10.309 -0.019 33 H THR 6 H THR 6 -2.427 -8.462 -2.829 34 HA THR 6 HA THR 6 -0.770 -7.595 -0.824 35 HB THR 6 HB THR 6 1.028 -7.573 -2.402 36 HG1 THR 6 1HG THR 6 -0.974 -6.925 -4.251 37 HG21 THR 6 3HG2 THR 6 0.188 -9.777 -1.768 38 HG22 THR 6 1HG2 THR 6 0.767 -9.790 -3.451 39 HG23 THR 6 2HG2 THR 6 -0.979 -9.739 -3.111 40 H LEU 7 H LEU 7 -2.420 -5.589 -3.191 41 HA LEU 7 HA LEU 7 -0.994 -3.169 -2.367 42 HB2 LEU 7 1HB LEU 7 -2.924 -3.898 -4.554 43 HB3 LEU 7 2HB LEU 7 -2.713 -2.201 -4.083 44 HG LEU 7 HG LEU 7 -0.109 -3.260 -4.323 45 HD11 LEU 7 1HD1 LEU 7 -1.058 -5.166 -5.578 46 HD12 LEU 7 2HD1 LEU 7 -1.830 -4.031 -6.711 47 HD13 LEU 7 3HD1 LEU 7 -0.055 -4.129 -6.621 48 HD21 LEU 7 3HD2 LEU 7 -1.743 -1.524 -6.213 49 HD22 LEU 7 1HD2 LEU 7 0.032 -1.658 -6.204 50 HD23 LEU 7 2HD2 LEU 7 -0.814 -0.961 -4.802 51 H THR 8 H THR 8 -3.420 -4.926 -0.953 52 HA THR 8 HA THR 8 -4.932 -2.587 -0.037 53 HB THR 8 HB THR 8 -5.341 -5.586 0.123 54 HG1 THR 8 1HG THR 8 -7.144 -4.988 -1.270 55 HG21 THR 8 3HG2 THR 8 -7.235 -3.445 1.169 56 HG22 THR 8 1HG2 THR 8 -7.580 -5.187 1.038 57 HG23 THR 8 2HG2 THR 8 -6.337 -4.609 2.172 58 H ARG 9 H ARG 9 -2.261 -4.545 0.865 59 HA ARG 9 HA ARG 9 -2.471 -3.758 3.695 60 HB2 ARG 9 1HB ARG 9 -0.745 -5.792 2.268 61 HB3 ARG 9 2HB ARG 9 -0.569 -5.371 3.985 62 HG2 ARG 9 1HG ARG 9 -3.145 -5.905 4.096 63 HG3 ARG 9 2HG ARG 9 -2.835 -6.797 2.588 64 HD2 ARG 9 1HD ARG 9 -2.587 -8.342 4.447 65 HD3 ARG 9 2HD ARG 9 -0.967 -8.012 3.784 66 HE ARG 9 HE ARG 9 -1.811 -6.239 5.936 67 HH11 ARG 9 2HH2 ARG 9 0.016 -9.133 5.172 68 HH12 ARG 9 1HH2 ARG 9 0.875 -9.139 6.679 69 HH21 ARG 9 2HH1 ARG 9 -0.663 -6.273 7.902 70 HH22 ARG 9 1HH1 ARG 9 0.486 -7.531 8.195 71 H TRP 10 H TRP 10 0.127 -3.858 1.108 72 HA TRP 10 HA TRP 10 1.848 -2.108 2.428 73 HB2 TRP 10 2HB TRP 10 3.026 -3.009 0.793 74 HB3 TRP 10 1HB TRP 10 1.569 -3.424 -0.121 75 HD1 TRP 10 HD TRP 10 1.013 -2.023 -2.199 76 HE1 TRP 10 1HE TRP 10 2.045 -0.011 -3.361 77 HE3 TRP 10 3HE TRP 10 4.479 -0.880 1.280 78 HZ2 TRP 10 2HZ TRP 10 4.118 1.834 -2.847 79 HZ3 TRP 10 3HZ TRP 10 5.833 1.173 1.033 80 HH2 TRP 10 HH TRP 10 5.663 2.533 -1.035 81 H ALA 11 H ALA 11 -1.066 -1.409 0.583 82 HA ALA 11 HA ALA 11 -0.637 1.442 0.420 83 HB1 ALA 11 1HB ALA 11 -2.920 1.494 -0.411 84 HB2 ALA 11 2HB ALA 11 -3.172 -0.194 0.095 85 HB3 ALA 11 3HB ALA 11 -2.015 0.183 -1.205 86 H HIS 12 H HIS 12 -1.044 -0.384 3.126 87 HA HIS 12 HA HIS 12 -2.473 1.743 4.576 88 HB2 HIS 12 1HB HIS 12 -3.534 -0.271 4.939 89 HB3 HIS 12 2HB HIS 12 -2.039 -1.209 4.875 90 HD1 HIS 12 1HD HIS 12 -4.151 0.733 7.360 91 HD2 HIS 12 2HD HIS 12 -0.696 -1.516 7.127 92 HE1 HIS 12 1HE HIS 12 -3.301 0.479 9.755 93 HE2 HIS 12 2HE HIS 12 -1.202 -0.974 9.581 94 H TYR 13 H TYR 13 0.656 0.733 3.762 95 HA TYR 13 HA TYR 13 1.941 1.464 6.302 96 HB2 TYR 13 2HB TYR 13 2.358 -0.386 4.145 97 HB3 TYR 13 1HB TYR 13 3.738 0.733 4.189 98 HD1 TYR 13 1HD TYR 13 5.170 0.894 6.167 99 HD2 TYR 13 2HD TYR 13 1.866 -1.847 6.021 100 HE1 TYR 13 1HE TYR 13 6.220 -0.460 7.953 101 HE2 TYR 13 2HE TYR 13 2.912 -3.218 7.786 102 HH TYR 13 HH TYR 13 4.484 -3.281 9.346 103 H ASN 14 H ASN 14 2.877 1.980 2.879 104 HA ASN 14 HA ASN 14 3.961 4.591 3.383 105 HB2 ASN 14 1HB ASN 14 3.794 2.725 1.117 106 HB3 ASN 14 2HB ASN 14 3.744 4.444 0.675 107 HD21 ASN 14 2HD2 ASN 14 5.660 5.303 0.286 108 HD22 ASN 14 1HD2 ASN 14 7.166 4.743 0.961 109 H ALA 15 H ALA 15 0.704 3.526 2.724 110 HA ALA 15 HA ALA 15 -0.521 5.548 1.415 111 HB1 ALA 15 1HB ALA 15 -1.904 5.179 3.917 112 HB2 ALA 15 2HB ALA 15 -1.215 3.624 3.392 113 HB3 ALA 15 3HB ALA 15 -2.304 4.526 2.310 114 H LEU 16 H LEU 16 1.002 5.807 4.604 115 HA LEU 16 HA LEU 16 0.225 8.640 4.797 116 HB2 LEU 16 2HB LEU 16 0.760 6.495 6.736 117 HB3 LEU 16 1HB LEU 16 1.502 8.052 7.138 118 HG LEU 16 HG LEU 16 -0.663 7.825 8.194 119 HD11 LEU 16 1HD1 LEU 16 0.128 10.058 7.502 120 HD12 LEU 16 2HD1 LEU 16 -0.795 9.897 5.987 121 HD13 LEU 16 3HD1 LEU 16 -1.648 9.939 7.549 122 HD21 LEU 16 3HD2 LEU 16 -1.912 7.672 5.436 123 HD22 LEU 16 1HD2 LEU 16 -1.752 6.313 6.574 124 HD23 LEU 16 2HD2 LEU 16 -2.764 7.714 6.998 125 H ILE 17 H ILE 17 3.065 6.527 4.467 126 HA ILE 17 HA ILE 17 4.961 8.703 4.664 127 HB ILE 17 HB ILE 17 5.466 5.904 3.602 128 HG12 ILE 17 1HG1 ILE 17 5.702 6.712 6.514 129 HG13 ILE 17 2HG1 ILE 17 4.227 5.968 5.881 130 HG21 ILE 17 1HG2 ILE 17 7.277 7.600 3.387 131 HG22 ILE 17 2HG2 ILE 17 7.195 7.896 5.140 132 HG23 ILE 17 3HG2 ILE 17 7.717 6.308 4.529 133 HD11 ILE 17 3HD1 ILE 17 7.005 4.717 5.869 134 HD12 ILE 17 1HD1 ILE 17 5.668 4.294 6.965 135 HD13 ILE 17 2HD1 ILE 17 5.529 3.962 5.223 136 H ARG 18 H ARG 18 2.682 8.210 2.392 137 HA ARG 18 HA ARG 18 4.059 8.351 -0.049 138 HB2 ARG 18 2HB ARG 18 1.921 8.886 -1.013 139 HB3 ARG 18 1HB ARG 18 1.739 7.610 0.197 140 HG2 ARG 18 1HG ARG 18 -0.082 8.859 0.738 141 HG3 ARG 18 2HG ARG 18 1.114 9.679 1.764 142 HD2 ARG 18 2HD ARG 18 1.464 11.350 -0.088 143 HD3 ARG 18 1HD ARG 18 0.138 10.571 -0.980 144 HE ARG 18 HE ARG 18 -0.050 12.313 1.320 145 HH11 ARG 18 2HH2 ARG 18 -1.785 9.777 -0.376 146 HH12 ARG 18 1HH2 ARG 18 -3.340 10.261 0.224 147 HH21 ARG 18 2HH1 ARG 18 -2.102 12.905 2.106 148 HH22 ARG 18 1HH1 ARG 18 -3.501 12.009 1.619 149 H ALA 19 H ALA 19 5.255 9.797 -0.813 150 HA ALA 19 HA ALA 19 4.600 12.635 -0.575 151 HB1 ALA 19 1HB ALA 19 6.010 12.235 1.413 152 HB2 ALA 19 2HB ALA 19 7.287 11.568 0.368 153 HB3 ALA 19 3HB ALA 19 6.826 13.281 0.226 154 H PHE 20 H PHE 20 7.430 10.604 -1.551 155 HA PHE 20 HA PHE 20 8.607 10.479 -3.453 156 HB2 PHE 20 1HB PHE 20 7.020 8.992 -4.199 157 HB3 PHE 20 2HB PHE 20 5.745 10.213 -4.303 158 HD1 PHE 20 1HD PHE 20 8.984 9.213 -5.935 159 HD2 PHE 20 2HD PHE 20 5.301 11.360 -6.326 160 HE1 PHE 20 1HE PHE 20 9.460 9.607 -8.336 161 HE2 PHE 20 2HE PHE 20 5.793 11.806 -8.698 162 HZ PHE 20 HZ PHE 20 7.884 10.940 -9.711
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