NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
20606 | 2g57 | 7001 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 18 1HA ACE 18 -18.666 4.266 1.037 2 2H ACE 18 2HA ACE 18 -17.115 4.963 0.763 3 3H ACE 18 3HA ACE 18 -17.313 3.764 1.984 4 H LYS 19 H LYS 19 -15.770 4.013 -0.739 5 HA LYS 19 HA LYS 19 -15.851 1.237 -1.395 6 1HB LYS 19 2HB LYS 19 -17.862 1.992 -2.604 7 2HB LYS 19 1HB LYS 19 -16.897 3.187 -3.459 8 1HG LYS 19 2HG LYS 19 -17.264 1.321 -4.905 9 2HG LYS 19 1HG LYS 19 -15.564 1.336 -4.436 10 1HD LYS 19 2HD LYS 19 -16.356 -0.925 -4.331 11 2HD LYS 19 1HD LYS 19 -16.102 -0.353 -2.682 12 1HE LYS 19 2HE LYS 19 -18.181 -1.583 -2.818 13 2HE LYS 19 1HE LYS 19 -18.511 0.118 -2.497 14 1HZ LYS 19 1HZ LYS 19 -18.701 -1.210 -5.148 15 2HZ LYS 19 2HZ LYS 19 -19.018 0.423 -4.841 16 3HZ LYS 19 3HZ LYS 19 -20.009 -0.770 -4.167 17 H ALA 20 H ALA 20 -14.896 4.495 -2.363 18 HA ALA 20 HA ALA 20 -12.603 3.594 -3.843 19 1HB ALA 20 1HB ALA 20 -12.076 5.951 -4.090 20 2HB ALA 20 2HB ALA 20 -13.293 6.369 -2.884 21 3HB ALA 20 3HB ALA 20 -13.784 5.669 -4.426 22 H ALA 21 H ALA 21 -13.290 3.923 -0.585 23 HA ALA 21 HA ALA 21 -10.425 3.934 0.074 24 1HB ALA 21 1HB ALA 21 -11.342 6.137 0.608 25 2HB ALA 21 2HB ALA 21 -10.869 5.269 2.068 26 3HB ALA 21 3HB ALA 21 -12.571 5.383 1.622 27 H VAL 22 H VAL 22 -12.945 2.045 -0.091 28 HA VAL 22 HA VAL 22 -12.465 0.733 2.506 29 HB VAL 22 HB VAL 22 -14.939 0.426 0.801 30 1HG1 VAL 22 1HG1 VAL 22 -14.514 -1.455 2.270 31 2HG1 VAL 22 2HG1 VAL 22 -15.896 -0.531 2.857 32 3HG1 VAL 22 3HG1 VAL 22 -14.328 -0.368 3.647 33 1HG2 VAL 22 1HG2 VAL 22 -14.550 2.154 3.243 34 2HG2 VAL 22 2HG2 VAL 22 -16.070 1.890 2.389 35 3HG2 VAL 22 3HG2 VAL 22 -14.745 2.735 1.589 36 H SER 23 H SER 23 -12.141 0.505 -0.854 37 HA SER 23 HA SER 23 -11.412 -2.331 -0.605 38 1HB SER 23 2HB SER 23 -12.965 -1.088 -2.884 39 2HB SER 23 1HB SER 23 -12.319 -2.728 -2.886 40 HG SER 23 HG SER 23 -14.470 -2.771 -2.234 41 H HIS 24 H HIS 24 -10.260 0.617 -1.044 42 HA HIS 24 HA HIS 24 -8.307 -0.193 -3.094 43 1HB HIS 24 2HB HIS 24 -9.289 2.547 -2.293 44 2HB HIS 24 1HB HIS 24 -7.870 2.295 -3.304 45 HD1 HIS 24 1HD HIS 24 -8.356 2.334 -5.751 46 HD2 HIS 24 2HD HIS 24 -11.670 1.226 -3.508 47 HE1 HIS 24 1HE HIS 24 -10.260 2.054 -7.391 48 H TRP 25 H TRP 25 -8.573 -0.302 0.057 49 HA TRP 25 HA TRP 25 -5.992 0.916 0.702 50 1HB TRP 25 2HB TRP 25 -6.622 0.323 3.078 51 2HB TRP 25 1HB TRP 25 -7.663 1.501 2.290 52 HD1 TRP 25 HD TRP 25 -8.404 -2.023 1.230 53 HE1 TRP 25 1HE TRP 25 -10.564 -2.829 2.373 54 HE3 TRP 25 3HE TRP 25 -8.970 1.746 4.628 55 HZ2 TRP 25 2HZ TRP 25 -12.279 -1.978 4.452 56 HZ3 TRP 25 3HZ TRP 25 -10.889 1.679 6.158 57 HH2 TRP 25 HH TRP 25 -12.513 -0.145 6.072 58 H GLN 26 H GLN 26 -6.923 -1.879 -0.576 59 HA GLN 26 HA GLN 26 -5.189 -3.596 1.048 60 1HB GLN 26 2HB GLN 26 -7.089 -4.253 -1.209 61 2HB GLN 26 1HB GLN 26 -6.105 -5.436 -0.359 62 1HG GLN 26 2HG GLN 26 -7.462 -5.478 1.419 63 2HG GLN 26 1HG GLN 26 -7.754 -3.741 1.369 64 1HE2 GLN 26 1HE2 GLN 26 -9.374 -2.934 0.005 65 2HE2 GLN 26 2HE2 GLN 26 -10.657 -3.942 -0.565 66 H GLN 27 H GLN 27 -5.622 -2.459 -2.275 67 HA GLN 27 HA GLN 27 -3.189 -3.730 -3.163 68 1HB GLN 27 2HB GLN 27 -3.661 -2.533 -5.314 69 2HB GLN 27 1HB GLN 27 -4.942 -3.604 -4.774 70 1HG GLN 27 2HG GLN 27 -5.987 -1.662 -5.591 71 2HG GLN 27 1HG GLN 27 -6.099 -1.577 -3.836 72 1HE2 GLN 27 1HE2 GLN 27 -4.958 -0.007 -2.735 73 2HE2 GLN 27 2HE2 GLN 27 -4.210 1.332 -3.529 74 H GLN 28 H GLN 28 -3.159 -1.634 -1.018 75 HA GLN 28 HA GLN 28 -0.971 -0.072 -2.161 76 1HB GLN 28 2HB GLN 28 -1.790 2.005 -1.165 77 2HB GLN 28 1HB GLN 28 -2.942 1.372 -2.331 78 1HG GLN 28 2HG GLN 28 -4.302 2.025 -0.594 79 2HG GLN 28 1HG GLN 28 -4.084 0.306 -0.271 80 1HE2 GLN 28 1HE2 GLN 28 -4.528 0.556 1.913 81 2HE2 GLN 28 2HE2 GLN 28 -3.413 1.296 3.005 82 H SER 29 H SER 29 -2.451 -1.708 0.448 83 HA SER 29 HA SER 29 -0.545 -0.712 2.414 84 1HB SER 29 2HB SER 29 -2.873 -1.009 3.120 85 2HB SER 29 1HB SER 29 -2.792 -2.719 2.695 86 HG SER 29 HG SER 29 -1.777 -3.113 4.496 87 H TYR 30 H TYR 30 -0.536 -3.040 0.059 88 HA TYR 30 HA TYR 30 1.038 -4.948 1.626 89 1HB TYR 30 2HB TYR 30 0.679 -6.531 -0.075 90 2HB TYR 30 1HB TYR 30 -0.849 -5.668 0.049 91 HD1 TYR 30 1HD TYR 30 1.593 -6.869 -2.162 92 HD2 TYR 30 2HD TYR 30 -1.087 -3.612 -1.609 93 HE1 TYR 30 1HE TYR 30 1.692 -6.388 -4.571 94 HE2 TYR 30 2HE TYR 30 -0.996 -3.123 -4.017 95 HH TYR 30 HH TYR 30 0.325 -5.273 -6.283 96 H LEU 31 H LEU 31 1.549 -2.221 -0.152 97 HA LEU 31 HA LEU 31 3.975 -3.068 -1.485 98 1HB LEU 31 2HB LEU 31 2.725 -0.342 -1.149 99 2HB LEU 31 1HB LEU 31 4.166 -0.662 -2.096 100 HG LEU 31 HG LEU 31 1.420 -1.788 -2.659 101 1HD1 LEU 31 1HD1 LEU 31 1.447 -0.301 -4.596 102 2HD1 LEU 31 2HD1 LEU 31 2.992 0.364 -4.067 103 3HD1 LEU 31 3HD1 LEU 31 1.546 0.607 -3.088 104 1HD2 LEU 31 1HD2 LEU 31 4.020 -2.013 -4.168 105 2HD2 LEU 31 2HD2 LEU 31 2.447 -2.512 -4.788 106 3HD2 LEU 31 3HD2 LEU 31 3.137 -3.321 -3.380 107 H ASP 32 H ASP 32 3.157 -2.221 1.623 108 HA ASP 32 HA ASP 32 5.863 -1.215 2.206 109 1HB ASP 32 2HB ASP 32 3.327 -0.892 3.828 110 2HB ASP 32 1HB ASP 32 4.911 -0.266 4.272 111 H SEP 33 H SEP 33 4.594 -4.033 1.987 112 HA SEP 33 HA SEP 33 4.586 -5.246 4.504 113 1HB SEP 33 1HB SEP 33 5.319 -6.427 1.816 114 2HB SEP 33 2HB SEP 33 4.971 -7.365 3.268 115 H GLY 34 H GLY 34 7.236 -4.662 2.236 116 1HA GLY 34 2HA GLY 34 9.327 -4.140 3.689 117 2HA GLY 34 1HA GLY 34 9.127 -5.820 4.164 118 H ILE 35 H ILE 35 9.064 -4.000 1.095 119 HA ILE 35 HA ILE 35 10.455 -6.178 -0.228 120 HB ILE 35 HB ILE 35 9.552 -3.536 -1.383 121 1HG1 ILE 35 2HG1 ILE 35 8.170 -6.227 -1.496 122 2HG1 ILE 35 1HG1 ILE 35 7.696 -4.911 -0.426 123 1HG2 ILE 35 1HG2 ILE 35 9.748 -4.673 -3.538 124 2HG2 ILE 35 2HG2 ILE 35 10.333 -6.123 -2.724 125 3HG2 ILE 35 3HG2 ILE 35 11.292 -4.644 -2.687 126 1HD1 ILE 35 1HD1 ILE 35 7.661 -4.862 -3.434 127 2HD1 ILE 35 2HD1 ILE 35 7.230 -3.511 -2.384 128 3HD1 ILE 35 3HD1 ILE 35 6.264 -4.986 -2.366 129 H HIS 36 H HIS 36 12.506 -6.110 0.704 130 HA HIS 36 HA HIS 36 14.683 -5.504 0.931 131 1HB HIS 36 2HB HIS 36 14.053 -3.849 -1.520 132 2HB HIS 36 1HB HIS 36 15.675 -4.163 -0.910 133 HD1 HIS 36 1HD HIS 36 16.613 -6.587 -1.249 134 HD2 HIS 36 2HD HIS 36 12.851 -5.930 -2.883 135 HE1 HIS 36 1HE HIS 36 16.150 -8.549 -2.775 136 H SEP 37 H SEP 37 12.344 -3.694 1.912 137 HA SEP 37 HA SEP 37 12.104 -1.820 3.170 138 1HB SEP 37 1HB SEP 37 14.938 -2.601 3.547 139 2HB SEP 37 2HB SEP 37 14.506 -0.967 4.049 140 H GLY 38 H GLY 38 12.976 -1.703 0.202 141 1HA GLY 38 2HA GLY 38 14.014 1.041 0.135 142 2HA GLY 38 1HA GLY 38 13.939 -0.065 -1.228 143 H ALA 39 H ALA 39 11.074 -0.290 0.409 144 HA ALA 39 HA ALA 39 9.708 1.297 -1.607 145 1HB ALA 39 1HB ALA 39 8.926 -0.973 -1.118 146 2HB ALA 39 2HB ALA 39 7.678 0.229 -0.789 147 3HB ALA 39 3HB ALA 39 8.579 -0.494 0.544 148 H THR 40 H THR 40 11.202 2.323 0.907 149 HA THR 40 HA THR 40 9.057 4.152 1.762 150 HB THR 40 HB THR 40 9.484 2.643 3.610 151 HG1 THR 40 1HG THR 40 9.134 4.793 4.215 152 1HG2 THR 40 1HG2 THR 40 11.719 2.541 4.668 153 2HG2 THR 40 2HG2 THR 40 12.372 3.477 3.324 154 3HG2 THR 40 3HG2 THR 40 11.706 1.869 3.037 155 H THR 41 H THR 41 11.614 4.050 -0.087 156 HA THR 41 HA THR 41 12.837 6.535 0.905 157 HB THR 41 HB THR 41 13.937 4.649 -1.186 158 HG1 THR 41 1HG THR 41 15.137 3.761 0.430 159 1HG2 THR 41 1HG2 THR 41 14.760 6.943 -1.386 160 2HG2 THR 41 2HG2 THR 41 16.036 5.869 -0.812 161 3HG2 THR 41 3HG2 THR 41 15.208 6.939 0.320 162 H THR 42 H THR 42 11.110 5.082 -1.743 163 HA THR 42 HA THR 42 11.206 7.642 -3.201 164 HB THR 42 HB THR 42 12.178 5.846 -4.519 165 HG1 THR 42 1HG THR 42 11.166 7.085 -5.949 166 1HG2 THR 42 1HG2 THR 42 11.061 3.950 -3.453 167 2HG2 THR 42 2HG2 THR 42 10.848 3.904 -5.203 168 3HG2 THR 42 3HG2 THR 42 9.526 4.443 -4.168 169 H ALA 43 H ALA 43 9.280 5.770 -1.272 170 HA ALA 43 HA ALA 43 6.777 6.235 -2.641 171 1HB ALA 43 1HB ALA 43 7.143 4.178 -1.345 172 2HB ALA 43 2HB ALA 43 5.740 5.088 -0.782 173 3HB ALA 43 3HB ALA 43 7.249 5.142 0.128 174 HA PRO 44 HA PRO 44 6.150 9.224 1.145 175 1HB PRO 44 2HB PRO 44 8.437 10.172 2.302 176 2HB PRO 44 1HB PRO 44 7.531 8.785 2.917 177 1HG PRO 44 2HG PRO 44 9.986 8.842 1.211 178 2HG PRO 44 1HG PRO 44 9.603 7.793 2.589 179 1HD PRO 44 2HD PRO 44 9.370 6.948 0.043 180 2HD PRO 44 1HD PRO 44 8.266 6.400 1.320 181 1HN NH2 45 1H NH2 45 9.400 10.403 0.492 182 2HN NH2 45 2H NH2 45 8.928 11.702 -0.544 Start of MODEL 2 1 1H ACE 18 1HA ACE 18 -16.658 5.705 -1.121 2 2H ACE 18 2HA ACE 18 -16.043 4.761 0.181 3 3H ACE 18 3HA ACE 18 -17.661 4.523 -0.360 4 H LYS 19 H LYS 19 -14.771 4.920 -2.373 5 HA LYS 19 HA LYS 19 -14.746 2.107 -3.112 6 1HB LYS 19 2HB LYS 19 -15.352 4.329 -5.063 7 2HB LYS 19 1HB LYS 19 -14.775 2.747 -5.567 8 1HG LYS 19 2HG LYS 19 -16.741 1.707 -4.547 9 2HG LYS 19 1HG LYS 19 -17.323 3.301 -4.061 10 1HD LYS 19 2HD LYS 19 -17.493 3.981 -6.380 11 2HD LYS 19 1HD LYS 19 -16.806 2.444 -6.907 12 1HE LYS 19 2HE LYS 19 -19.237 2.467 -7.160 13 2HE LYS 19 1HE LYS 19 -18.722 1.255 -5.986 14 1HZ LYS 19 1HZ LYS 19 -20.639 2.480 -5.192 15 2HZ LYS 19 2HZ LYS 19 -19.806 3.945 -5.339 16 3HZ LYS 19 3HZ LYS 19 -19.298 2.795 -4.208 17 H ALA 20 H ALA 20 -13.446 5.312 -3.963 18 HA ALA 20 HA ALA 20 -10.903 4.239 -4.742 19 1HB ALA 20 1HB ALA 20 -10.233 6.571 -5.014 20 2HB ALA 20 2HB ALA 20 -11.721 7.096 -4.226 21 3HB ALA 20 3HB ALA 20 -11.792 6.265 -5.780 22 H ALA 21 H ALA 21 -12.317 4.702 -1.790 23 HA ALA 21 HA ALA 21 -9.688 4.863 -0.475 24 1HB ALA 21 1HB ALA 21 -12.189 6.237 0.497 25 2HB ALA 21 2HB ALA 21 -10.818 7.032 -0.276 26 3HB ALA 21 3HB ALA 21 -10.613 6.246 1.289 27 H VAL 22 H VAL 22 -11.944 2.792 -1.150 28 HA VAL 22 HA VAL 22 -11.905 1.547 1.518 29 HB VAL 22 HB VAL 22 -14.205 1.373 -0.433 30 1HG1 VAL 22 1HG1 VAL 22 -15.381 0.299 1.446 31 2HG1 VAL 22 2HG1 VAL 22 -13.887 0.343 2.383 32 3HG1 VAL 22 3HG1 VAL 22 -13.977 -0.627 0.913 33 1HG2 VAL 22 1HG2 VAL 22 -13.943 2.940 2.130 34 2HG2 VAL 22 2HG2 VAL 22 -15.443 2.718 1.229 35 3HG2 VAL 22 3HG2 VAL 22 -14.098 3.600 0.502 36 H SER 23 H SER 23 -11.520 1.233 -1.899 37 HA SER 23 HA SER 23 -10.936 -1.636 -1.556 38 1HB SER 23 2HB SER 23 -11.566 -2.001 -3.862 39 2HB SER 23 1HB SER 23 -12.879 -1.145 -3.056 40 HG SER 23 HG SER 23 -11.862 -0.418 -5.249 41 H HIS 24 H HIS 24 -9.586 1.362 -2.071 42 HA HIS 24 HA HIS 24 -7.327 0.268 -3.597 43 1HB HIS 24 2HB HIS 24 -8.307 3.086 -3.185 44 2HB HIS 24 1HB HIS 24 -6.705 2.740 -3.826 45 HD1 HIS 24 1HD HIS 24 -6.565 2.345 -6.307 46 HD2 HIS 24 2HD HIS 24 -10.441 2.021 -4.847 47 HE1 HIS 24 1HE HIS 24 -8.064 2.078 -8.326 48 H TRP 25 H TRP 25 -8.078 0.329 -0.541 49 HA TRP 25 HA TRP 25 -5.599 1.521 0.458 50 1HB TRP 25 2HB TRP 25 -6.564 1.238 2.694 51 2HB TRP 25 1HB TRP 25 -7.657 2.126 1.642 52 HD1 TRP 25 HD TRP 25 -8.179 -1.274 0.575 53 HE1 TRP 25 1HE TRP 25 -10.157 -2.376 1.802 54 HE3 TRP 25 3HE TRP 25 -8.689 2.046 4.423 55 HZ2 TRP 25 2HZ TRP 25 -11.727 -1.895 4.102 56 HZ3 TRP 25 3HZ TRP 25 -10.448 1.658 6.091 57 HH2 TRP 25 HH TRP 25 -11.938 -0.272 5.936 58 H GLN 26 H GLN 26 -6.662 -1.400 -0.655 59 HA GLN 26 HA GLN 26 -5.050 -3.000 1.190 60 1HB GLN 26 2HB GLN 26 -7.354 -3.745 0.550 61 2HB GLN 26 1HB GLN 26 -6.787 -3.929 -1.103 62 1HG GLN 26 2HG GLN 26 -6.514 -6.062 -0.435 63 2HG GLN 26 1HG GLN 26 -4.964 -5.435 0.118 64 1HE2 GLN 26 1HE2 GLN 26 -6.233 -3.935 2.312 65 2HE2 GLN 26 2HE2 GLN 26 -6.629 -5.112 3.511 66 H GLN 27 H GLN 27 -5.091 -1.771 -2.060 67 HA GLN 27 HA GLN 27 -2.945 -3.475 -2.962 68 1HB GLN 27 2HB GLN 27 -3.031 -2.108 -5.019 69 2HB GLN 27 1HB GLN 27 -4.597 -2.777 -4.579 70 1HG GLN 27 2HG GLN 27 -5.168 -0.586 -3.549 71 2HG GLN 27 1HG GLN 27 -3.655 0.052 -4.196 72 1HE2 GLN 27 1HE2 GLN 27 -6.749 -1.341 -5.030 73 2HE2 GLN 27 2HE2 GLN 27 -6.834 -0.685 -6.625 74 H GLN 28 H GLN 28 -2.918 -1.168 -0.779 75 HA GLN 28 HA GLN 28 -0.271 -0.169 -1.593 76 1HB GLN 28 2HB GLN 28 -0.792 1.951 -0.418 77 2HB GLN 28 1HB GLN 28 -1.836 1.665 -1.803 78 1HG GLN 28 2HG GLN 28 -3.575 0.822 -0.251 79 2HG GLN 28 1HG GLN 28 -2.532 1.275 1.097 80 1HE2 GLN 28 1HE2 GLN 28 -4.007 2.750 1.905 81 2HE2 GLN 28 2HE2 GLN 28 -4.328 4.261 1.131 82 H SER 29 H SER 29 -2.164 -1.781 0.692 83 HA SER 29 HA SER 29 -0.334 -1.249 2.903 84 1HB SER 29 2HB SER 29 -2.910 -2.827 2.749 85 2HB SER 29 1HB SER 29 -1.931 -2.682 4.208 86 HG SER 29 HG SER 29 -3.713 -1.137 3.952 87 H TYR 30 H TYR 30 -0.319 -3.240 0.304 88 HA TYR 30 HA TYR 30 1.022 -5.403 1.794 89 1HB TYR 30 2HB TYR 30 0.241 -6.988 0.289 90 2HB TYR 30 1HB TYR 30 -1.124 -5.883 0.385 91 HD1 TYR 30 1HD TYR 30 -1.346 -4.117 -1.465 92 HD2 TYR 30 2HD TYR 30 1.230 -7.489 -1.765 93 HE1 TYR 30 1HE TYR 30 -1.296 -3.851 -3.911 94 HE2 TYR 30 2HE TYR 30 1.293 -7.230 -4.210 95 HH TYR 30 HH TYR 30 -0.067 -6.238 -5.992 96 H LEU 31 H LEU 31 1.694 -2.743 0.074 97 HA LEU 31 HA LEU 31 3.782 -3.847 -1.617 98 1HB LEU 31 2HB LEU 31 3.022 -0.977 -1.063 99 2HB LEU 31 1HB LEU 31 4.182 -1.507 -2.266 100 HG LEU 31 HG LEU 31 1.240 -2.184 -2.294 101 1HD1 LEU 31 1HD1 LEU 31 1.606 0.186 -2.691 102 2HD1 LEU 31 2HD1 LEU 31 1.114 -0.626 -4.177 103 3HD1 LEU 31 3HD1 LEU 31 2.805 -0.191 -3.926 104 1HD2 LEU 31 1HD2 LEU 31 3.422 -2.662 -4.321 105 2HD2 LEU 31 2HD2 LEU 31 1.703 -2.964 -4.576 106 3HD2 LEU 31 3HD2 LEU 31 2.591 -3.891 -3.367 107 H ASP 32 H ASP 32 3.507 -3.185 1.585 108 HA ASP 32 HA ASP 32 6.331 -2.395 1.851 109 1HB ASP 32 2HB ASP 32 4.026 -2.090 3.786 110 2HB ASP 32 1HB ASP 32 5.701 -1.710 4.175 111 H SEP 33 H SEP 33 4.681 -5.098 1.662 112 HA SEP 33 HA SEP 33 6.018 -6.409 3.935 113 1HB SEP 33 1HB SEP 33 3.509 -7.084 2.416 114 2HB SEP 33 2HB SEP 33 4.355 -8.301 3.369 115 H GLY 34 H GLY 34 6.501 -5.805 0.784 116 1HA GLY 34 2HA GLY 34 7.993 -8.319 0.424 117 2HA GLY 34 1HA GLY 34 6.972 -7.713 -0.872 118 H ILE 35 H ILE 35 7.552 -4.955 -0.561 119 HA ILE 35 HA ILE 35 10.159 -4.906 -1.843 120 HB ILE 35 HB ILE 35 8.306 -2.569 -1.367 121 1HG1 ILE 35 2HG1 ILE 35 8.456 -4.374 -3.795 122 2HG1 ILE 35 1HG1 ILE 35 7.163 -4.402 -2.600 123 1HG2 ILE 35 1HG2 ILE 35 10.505 -3.009 -3.386 124 2HG2 ILE 35 2HG2 ILE 35 10.620 -2.003 -1.942 125 3HG2 ILE 35 3HG2 ILE 35 9.506 -1.563 -3.236 126 1HD1 ILE 35 1HD1 ILE 35 6.474 -3.185 -4.565 127 2HD1 ILE 35 2HD1 ILE 35 7.863 -2.109 -4.417 128 3HD1 ILE 35 3HD1 ILE 35 6.596 -2.089 -3.189 129 H HIS 36 H HIS 36 11.984 -4.094 -0.981 130 HA HIS 36 HA HIS 36 12.088 -3.597 1.829 131 1HB HIS 36 2HB HIS 36 14.280 -3.134 -0.197 132 2HB HIS 36 1HB HIS 36 14.466 -3.390 1.534 133 HD1 HIS 36 1HD HIS 36 13.946 -5.880 2.393 134 HD2 HIS 36 2HD HIS 36 14.203 -5.378 -1.721 135 HE1 HIS 36 1HE HIS 36 14.201 -8.198 1.412 136 H SEP 37 H SEP 37 10.929 -1.677 -0.466 137 HA SEP 37 HA SEP 37 10.505 0.545 -0.648 138 1HB SEP 37 1HB SEP 37 10.099 1.608 1.306 139 2HB SEP 37 2HB SEP 37 10.531 0.064 2.039 140 H GLY 38 H GLY 38 13.416 -0.738 -0.805 141 1HA GLY 38 2HA GLY 38 14.627 1.762 -1.715 142 2HA GLY 38 1HA GLY 38 15.491 0.853 -0.482 143 H ALA 39 H ALA 39 13.661 -0.922 -2.793 144 HA ALA 39 HA ALA 39 16.136 -1.994 -3.907 145 1HB ALA 39 1HB ALA 39 14.751 -3.795 -4.773 146 2HB ALA 39 2HB ALA 39 13.297 -2.955 -4.236 147 3HB ALA 39 3HB ALA 39 14.454 -3.558 -3.050 148 H THR 40 H THR 40 14.181 0.507 -4.641 149 HA THR 40 HA THR 40 14.295 0.087 -7.544 150 HB THR 40 HB THR 40 12.774 2.174 -5.972 151 HG1 THR 40 1HG THR 40 12.015 -0.080 -5.892 152 1HG2 THR 40 1HG2 THR 40 12.774 1.536 -8.925 153 2HG2 THR 40 2HG2 THR 40 13.386 3.009 -8.173 154 3HG2 THR 40 3HG2 THR 40 11.660 2.646 -8.127 155 H THR 41 H THR 41 14.989 2.527 -5.074 156 HA THR 41 HA THR 41 17.379 3.348 -6.469 157 HB THR 41 HB THR 41 15.358 5.516 -5.922 158 HG1 THR 41 1HG THR 41 15.110 5.390 -8.331 159 1HG2 THR 41 1HG2 THR 41 16.738 6.784 -7.490 160 2HG2 THR 41 2HG2 THR 41 17.769 5.374 -7.737 161 3HG2 THR 41 3HG2 THR 41 17.717 6.162 -6.161 162 H THR 42 H THR 42 16.878 2.118 -4.007 163 HA THR 42 HA THR 42 17.331 2.223 -1.784 164 HB THR 42 HB THR 42 19.201 3.604 -1.088 165 HG1 THR 42 1HG THR 42 19.552 5.460 -2.027 166 1HG2 THR 42 1HG2 THR 42 20.875 2.900 -2.743 167 2HG2 THR 42 2HG2 THR 42 19.582 2.536 -3.887 168 3HG2 THR 42 3HG2 THR 42 19.723 1.611 -2.391 169 H ALA 43 H ALA 43 15.063 3.798 -2.807 170 HA ALA 43 HA ALA 43 14.560 5.286 -0.390 171 1HB ALA 43 1HB ALA 43 14.087 7.419 -1.413 172 2HB ALA 43 2HB ALA 43 14.512 6.786 -3.001 173 3HB ALA 43 3HB ALA 43 15.751 6.947 -1.758 174 HA PRO 44 HA PRO 44 10.526 5.114 -3.155 175 1HB PRO 44 2HB PRO 44 11.319 3.059 -5.135 176 2HB PRO 44 1HB PRO 44 10.387 4.542 -5.363 177 1HG PRO 44 2HG PRO 44 12.901 4.344 -6.235 178 2HG PRO 44 1HG PRO 44 12.278 5.858 -5.554 179 1HD PRO 44 2HD PRO 44 14.046 3.797 -4.295 180 2HD PRO 44 1HD PRO 44 14.123 5.568 -4.186 181 1HN NH2 45 1H NH2 45 11.773 1.919 -3.988 182 2HN NH2 45 2H NH2 45 10.903 1.054 -2.772 Start of MODEL 3 1 1H ACE 18 1HA ACE 18 -16.836 6.293 0.985 2 2H ACE 18 2HA ACE 18 -17.205 5.583 2.510 3 3H ACE 18 3HA ACE 18 -18.468 5.896 1.381 4 H LYS 19 H LYS 19 -15.801 4.854 -0.318 5 HA LYS 19 HA LYS 19 -15.892 2.044 0.045 6 1HB LYS 19 2HB LYS 19 -16.978 1.414 -2.063 7 2HB LYS 19 1HB LYS 19 -18.089 2.267 -1.002 8 1HG LYS 19 2HG LYS 19 -17.840 4.289 -2.294 9 2HG LYS 19 1HG LYS 19 -16.617 3.522 -3.308 10 1HD LYS 19 2HD LYS 19 -18.303 1.877 -4.044 11 2HD LYS 19 1HD LYS 19 -19.517 2.721 -3.082 12 1HE LYS 19 2HE LYS 19 -17.943 3.907 -5.366 13 2HE LYS 19 1HE LYS 19 -19.614 3.355 -5.451 14 1HZ LYS 19 1HZ LYS 19 -19.450 5.758 -5.154 15 2HZ LYS 19 2HZ LYS 19 -18.623 5.537 -3.696 16 3HZ LYS 19 3HZ LYS 19 -20.230 5.030 -3.842 17 H ALA 20 H ALA 20 -15.171 4.780 -2.034 18 HA ALA 20 HA ALA 20 -13.131 3.348 -3.496 19 1HB ALA 20 1HB ALA 20 -12.751 5.449 -4.651 20 2HB ALA 20 2HB ALA 20 -13.788 6.292 -3.500 21 3HB ALA 20 3HB ALA 20 -14.477 5.088 -4.590 22 H ALA 21 H ALA 21 -13.289 4.672 -0.471 23 HA ALA 21 HA ALA 21 -10.368 5.034 -0.395 24 1HB ALA 21 1HB ALA 21 -12.368 6.732 1.090 25 2HB ALA 21 2HB ALA 21 -11.445 7.234 -0.326 26 3HB ALA 21 3HB ALA 21 -10.613 6.864 1.185 27 H VAL 22 H VAL 22 -12.701 3.061 0.495 28 HA VAL 22 HA VAL 22 -11.579 2.571 3.178 29 HB VAL 22 HB VAL 22 -14.323 1.739 2.233 30 1HG1 VAL 22 1HG1 VAL 22 -14.736 1.356 4.620 31 2HG1 VAL 22 2HG1 VAL 22 -13.066 1.800 4.974 32 3HG1 VAL 22 3HG1 VAL 22 -13.412 0.360 4.018 33 1HG2 VAL 22 1HG2 VAL 22 -15.201 3.564 3.602 34 2HG2 VAL 22 2HG2 VAL 22 -14.173 4.176 2.305 35 3HG2 VAL 22 3HG2 VAL 22 -13.556 4.094 3.956 36 H SER 23 H SER 23 -12.150 1.326 0.032 37 HA SER 23 HA SER 23 -11.235 -1.337 0.910 38 1HB SER 23 2HB SER 23 -12.427 -2.295 -0.998 39 2HB SER 23 1HB SER 23 -13.539 -1.373 0.012 40 HG SER 23 HG SER 23 -13.973 -0.691 -2.004 41 H HIS 24 H HIS 24 -10.056 1.344 -0.336 42 HA HIS 24 HA HIS 24 -8.400 -0.027 -2.350 43 1HB HIS 24 2HB HIS 24 -9.319 2.834 -2.157 44 2HB HIS 24 1HB HIS 24 -7.948 2.371 -3.159 45 HD1 HIS 24 1HD HIS 24 -9.526 3.290 -5.158 46 HD2 HIS 24 2HD HIS 24 -10.757 -0.207 -3.283 47 HE1 HIS 24 1HE HIS 24 -11.222 2.217 -6.697 48 H TRP 25 H TRP 25 -8.175 0.509 0.725 49 HA TRP 25 HA TRP 25 -5.576 1.854 0.710 50 1HB TRP 25 2HB TRP 25 -5.790 1.825 3.195 51 2HB TRP 25 1HB TRP 25 -7.061 2.725 2.377 52 HD1 TRP 25 HD TRP 25 -7.788 -0.918 2.164 53 HE1 TRP 25 1HE TRP 25 -9.551 -1.571 3.921 54 HE3 TRP 25 3HE TRP 25 -7.745 3.347 4.973 55 HZ2 TRP 25 2HZ TRP 25 -10.766 -0.425 6.201 56 HZ3 TRP 25 3HZ TRP 25 -9.235 3.491 6.923 57 HH2 TRP 25 HH TRP 25 -10.717 1.644 7.524 58 H GLN 26 H GLN 26 -6.793 -1.229 0.531 59 HA GLN 26 HA GLN 26 -4.544 -2.433 1.962 60 1HB GLN 26 2HB GLN 26 -5.777 -4.598 1.296 61 2HB GLN 26 1HB GLN 26 -6.495 -3.576 2.531 62 1HG GLN 26 2HG GLN 26 -8.231 -4.299 1.088 63 2HG GLN 26 1HG GLN 26 -7.952 -2.589 0.772 64 1HE2 GLN 26 1HE2 GLN 26 -5.737 -4.992 -0.386 65 2HE2 GLN 26 2HE2 GLN 26 -6.167 -4.883 -2.055 66 H GLN 27 H GLN 27 -5.606 -1.612 -1.168 67 HA GLN 27 HA GLN 27 -3.949 -3.506 -2.580 68 1HB GLN 27 2HB GLN 27 -4.689 -2.335 -4.586 69 2HB GLN 27 1HB GLN 27 -6.065 -2.672 -3.544 70 1HG GLN 27 2HG GLN 27 -5.786 -0.310 -2.661 71 2HG GLN 27 1HG GLN 27 -4.690 -0.048 -4.017 72 1HE2 GLN 27 1HE2 GLN 27 -7.545 -2.077 -4.095 73 2HE2 GLN 27 2HE2 GLN 27 -8.443 -1.101 -5.203 74 H GLN 28 H GLN 28 -2.986 -1.324 -0.624 75 HA GLN 28 HA GLN 28 -0.766 -0.382 -2.304 76 1HB GLN 28 2HB GLN 28 -0.798 1.752 -1.041 77 2HB GLN 28 1HB GLN 28 -2.270 1.501 -1.972 78 1HG GLN 28 2HG GLN 28 -3.436 0.769 0.033 79 2HG GLN 28 1HG GLN 28 -1.961 0.972 0.975 80 1HE2 GLN 28 1HE2 GLN 28 -4.613 2.556 -0.579 81 2HE2 GLN 28 2HE2 GLN 28 -4.327 4.130 0.070 82 H SER 29 H SER 29 -1.987 -1.368 0.811 83 HA SER 29 HA SER 29 0.596 -1.165 2.101 84 1HB SER 29 2HB SER 29 -2.098 -2.148 3.052 85 2HB SER 29 1HB SER 29 -0.650 -2.156 4.060 86 HG SER 29 HG SER 29 -2.179 -0.010 3.138 87 H TYR 30 H TYR 30 -0.319 -3.193 -0.146 88 HA TYR 30 HA TYR 30 0.807 -5.561 1.197 89 1HB TYR 30 2HB TYR 30 -0.542 -6.975 -0.052 90 2HB TYR 30 1HB TYR 30 -1.616 -5.603 0.203 91 HD1 TYR 30 1HD TYR 30 0.037 -7.673 -2.222 92 HD2 TYR 30 2HD TYR 30 -1.867 -3.908 -1.668 93 HE1 TYR 30 1HE TYR 30 -0.267 -7.475 -4.655 94 HE2 TYR 30 2HE TYR 30 -2.177 -3.701 -4.099 95 HH TYR 30 HH TYR 30 -1.755 -6.286 -6.236 96 H LEU 31 H LEU 31 1.413 -3.154 -1.014 97 HA LEU 31 HA LEU 31 2.928 -4.599 -2.951 98 1HB LEU 31 2HB LEU 31 3.058 -1.673 -2.215 99 2HB LEU 31 1HB LEU 31 3.735 -2.398 -3.661 100 HG LEU 31 HG LEU 31 0.790 -2.306 -2.999 101 1HD1 LEU 31 1HD1 LEU 31 0.630 -0.611 -4.724 102 2HD1 LEU 31 2HD1 LEU 31 2.374 -0.673 -4.977 103 3HD1 LEU 31 3HD1 LEU 31 1.726 -0.082 -3.447 104 1HD2 LEU 31 1HD2 LEU 31 2.241 -3.139 -5.510 105 2HD2 LEU 31 2HD2 LEU 31 0.492 -3.033 -5.313 106 3HD2 LEU 31 3HD2 LEU 31 1.414 -4.217 -4.386 107 H ASP 32 H ASP 32 3.477 -3.798 0.248 108 HA ASP 32 HA ASP 32 6.297 -3.355 0.157 109 1HB ASP 32 2HB ASP 32 4.918 -2.551 2.028 110 2HB ASP 32 1HB ASP 32 4.536 -4.214 2.465 111 H SEP 33 H SEP 33 4.622 -6.016 1.810 112 HA SEP 33 HA SEP 33 5.094 -8.220 2.049 113 1HB SEP 33 1HB SEP 33 4.700 -8.724 -0.163 114 2HB SEP 33 2HB SEP 33 5.978 -7.662 -0.747 115 H GLY 34 H GLY 34 8.032 -7.467 0.201 116 1HA GLY 34 2HA GLY 34 9.583 -8.082 2.640 117 2HA GLY 34 1HA GLY 34 10.070 -8.609 1.036 118 H ILE 35 H ILE 35 9.332 -6.093 -0.235 119 HA ILE 35 HA ILE 35 11.541 -4.436 0.784 120 HB ILE 35 HB ILE 35 11.594 -3.493 -1.571 121 1HG1 ILE 35 2HG1 ILE 35 10.077 -6.037 -2.193 122 2HG1 ILE 35 1HG1 ILE 35 9.363 -4.427 -2.225 123 1HG2 ILE 35 1HG2 ILE 35 13.272 -5.025 -0.655 124 2HG2 ILE 35 2HG2 ILE 35 13.014 -5.287 -2.380 125 3HG2 ILE 35 3HG2 ILE 35 12.309 -6.397 -1.204 126 1HD1 ILE 35 1HD1 ILE 35 10.926 -3.782 -3.993 127 2HD1 ILE 35 2HD1 ILE 35 9.933 -5.164 -4.457 128 3HD1 ILE 35 3HD1 ILE 35 11.611 -5.407 -3.971 129 H HIS 36 H HIS 36 11.132 -2.455 1.426 130 HA HIS 36 HA HIS 36 8.462 -1.478 1.577 131 1HB HIS 36 2HB HIS 36 11.015 0.047 2.123 132 2HB HIS 36 1HB HIS 36 9.408 0.410 2.742 133 HD1 HIS 36 1HD HIS 36 9.050 -0.370 5.083 134 HD2 HIS 36 2HD HIS 36 11.888 -2.658 3.084 135 HE1 HIS 36 1HE HIS 36 9.926 -2.043 6.765 136 H SEP 37 H SEP 37 10.404 -1.616 -1.015 137 HA SEP 37 HA SEP 37 10.481 -0.579 -3.034 138 1HB SEP 37 1HB SEP 37 7.996 -0.726 -2.809 139 2HB SEP 37 2HB SEP 37 8.003 0.891 -2.107 140 H GLY 38 H GLY 38 11.478 0.728 -0.416 141 1HA GLY 38 2HA GLY 38 11.702 3.497 -1.381 142 2HA GLY 38 1HA GLY 38 12.026 2.958 0.259 143 H ALA 39 H ALA 39 13.347 0.715 -1.765 144 HA ALA 39 HA ALA 39 16.021 1.690 -1.262 145 1HB ALA 39 1HB ALA 39 16.751 -0.459 -2.160 146 2HB ALA 39 2HB ALA 39 15.098 -0.822 -2.653 147 3HB ALA 39 3HB ALA 39 15.496 -0.674 -0.942 148 H THR 40 H THR 40 13.989 2.761 -3.391 149 HA THR 40 HA THR 40 15.859 2.727 -5.666 150 HB THR 40 HB THR 40 12.901 3.358 -5.707 151 HG1 THR 40 1HG THR 40 12.607 1.291 -6.086 152 1HG2 THR 40 1HG2 THR 40 14.134 4.515 -7.466 153 2HG2 THR 40 2HG2 THR 40 13.155 3.219 -8.152 154 3HG2 THR 40 3HG2 THR 40 14.893 2.999 -7.951 155 H THR 41 H THR 41 13.571 4.812 -3.927 156 HA THR 41 HA THR 41 15.403 7.052 -4.177 157 HB THR 41 HB THR 41 12.556 7.471 -5.075 158 HG1 THR 41 1HG THR 41 13.202 6.242 -6.726 159 1HG2 THR 41 1HG2 THR 41 15.114 9.031 -5.463 160 2HG2 THR 41 2HG2 THR 41 13.773 9.462 -4.403 161 3HG2 THR 41 3HG2 THR 41 13.550 9.464 -6.152 162 H THR 42 H THR 42 14.385 5.403 -2.023 163 HA THR 42 HA THR 42 13.686 5.629 0.130 164 HB THR 42 HB THR 42 13.396 8.599 -0.270 165 HG1 THR 42 1HG THR 42 15.679 8.693 0.208 166 1HG2 THR 42 1HG2 THR 42 12.739 7.669 1.899 167 2HG2 THR 42 2HG2 THR 42 14.184 8.667 2.053 168 3HG2 THR 42 3HG2 THR 42 14.322 6.910 2.059 169 H ALA 43 H ALA 43 11.842 5.837 -2.393 170 HA ALA 43 HA ALA 43 9.613 5.952 -2.855 171 1HB ALA 43 1HB ALA 43 9.367 5.245 0.066 172 2HB ALA 43 2HB ALA 43 9.624 4.099 -1.250 173 3HB ALA 43 3HB ALA 43 8.127 5.028 -1.169 174 HA PRO 44 HA PRO 44 9.198 10.253 -1.150 175 1HB PRO 44 2HB PRO 44 8.712 11.433 -3.551 176 2HB PRO 44 1HB PRO 44 10.340 11.168 -2.918 177 1HG PRO 44 2HG PRO 44 8.808 9.575 -4.932 178 2HG PRO 44 1HG PRO 44 10.519 10.044 -4.936 179 1HD PRO 44 2HD PRO 44 9.678 7.569 -4.208 180 2HD PRO 44 1HD PRO 44 11.121 8.336 -3.517 181 1HN NH2 45 1H NH2 45 7.307 10.004 -4.103 182 2HN NH2 45 2H NH2 45 5.758 10.002 -3.341 Start of MODEL 4 1 1H ACE 18 1HA ACE 18 -17.821 -2.571 -4.934 2 2H ACE 18 2HA ACE 18 -17.665 -1.933 -6.527 3 3H ACE 18 3HA ACE 18 -16.876 -1.153 -5.209 4 H LYS 19 H LYS 19 -14.845 -1.380 -6.421 5 HA LYS 19 HA LYS 19 -13.369 -3.713 -5.694 6 1HB LYS 19 2HB LYS 19 -14.732 -4.115 -7.975 7 2HB LYS 19 1HB LYS 19 -13.309 -3.326 -8.638 8 1HG LYS 19 2HG LYS 19 -13.198 -5.738 -6.846 9 2HG LYS 19 1HG LYS 19 -13.216 -5.817 -8.608 10 1HD LYS 19 2HD LYS 19 -11.163 -4.451 -8.662 11 2HD LYS 19 1HD LYS 19 -11.137 -4.452 -6.897 12 1HE LYS 19 2HE LYS 19 -10.985 -6.895 -8.661 13 2HE LYS 19 1HE LYS 19 -9.620 -6.136 -7.840 14 1HZ LYS 19 1HZ LYS 19 -10.459 -8.050 -6.617 15 2HZ LYS 19 2HZ LYS 19 -11.986 -7.332 -6.497 16 3HZ LYS 19 3HZ LYS 19 -10.658 -6.628 -5.721 17 H ALA 20 H ALA 20 -13.568 -0.786 -7.653 18 HA ALA 20 HA ALA 20 -10.681 -0.400 -7.507 19 1HB ALA 20 1HB ALA 20 -11.873 0.045 -9.621 20 2HB ALA 20 2HB ALA 20 -11.023 1.464 -9.008 21 3HB ALA 20 3HB ALA 20 -12.771 1.334 -8.818 22 H ALA 21 H ALA 21 -13.064 0.047 -5.395 23 HA ALA 21 HA ALA 21 -11.740 2.358 -4.171 24 1HB ALA 21 1HB ALA 21 -13.734 3.211 -5.318 25 2HB ALA 21 2HB ALA 21 -13.865 3.371 -3.567 26 3HB ALA 21 3HB ALA 21 -14.734 2.083 -4.401 27 H VAL 22 H VAL 22 -12.423 -0.753 -3.883 28 HA VAL 22 HA VAL 22 -12.581 -0.618 -0.961 29 HB VAL 22 HB VAL 22 -14.826 -1.164 -2.011 30 1HG1 VAL 22 1HG1 VAL 22 -13.452 -3.773 -2.634 31 2HG1 VAL 22 2HG1 VAL 22 -14.014 -2.590 -3.815 32 3HG1 VAL 22 3HG1 VAL 22 -15.176 -3.442 -2.799 33 1HG2 VAL 22 1HG2 VAL 22 -15.319 -2.940 -0.382 34 2HG2 VAL 22 2HG2 VAL 22 -14.348 -1.645 0.319 35 3HG2 VAL 22 3HG2 VAL 22 -13.589 -3.172 -0.129 36 H SER 23 H SER 23 -10.973 -1.666 -3.654 37 HA SER 23 HA SER 23 -9.573 -3.730 -2.101 38 1HB SER 23 2HB SER 23 -11.039 -4.872 -3.708 39 2HB SER 23 1HB SER 23 -10.315 -3.953 -5.028 40 HG SER 23 HG SER 23 -9.507 -6.215 -4.379 41 H HIS 24 H HIS 24 -9.374 -0.844 -3.656 42 HA HIS 24 HA HIS 24 -6.723 -1.222 -4.789 43 1HB HIS 24 2HB HIS 24 -6.912 0.986 -5.643 44 2HB HIS 24 1HB HIS 24 -8.506 0.263 -5.831 45 HD1 HIS 24 1HD HIS 24 -7.378 3.410 -5.215 46 HD2 HIS 24 2HD HIS 24 -9.824 0.903 -2.981 47 HE1 HIS 24 1HE HIS 24 -8.716 4.908 -3.679 48 H TRP 25 H TRP 25 -8.100 -0.426 -1.803 49 HA TRP 25 HA TRP 25 -5.926 1.242 -0.890 50 1HB TRP 25 2HB TRP 25 -7.092 1.106 1.318 51 2HB TRP 25 1HB TRP 25 -8.095 1.727 0.014 52 HD1 TRP 25 HD TRP 25 -7.792 -2.023 -0.033 53 HE1 TRP 25 1HE TRP 25 -9.975 -3.068 0.843 54 HE3 TRP 25 3HE TRP 25 -10.016 2.187 1.818 55 HZ2 TRP 25 2HZ TRP 25 -12.332 -2.217 2.146 56 HZ3 TRP 25 3HZ TRP 25 -12.231 1.988 2.862 57 HH2 TRP 25 HH TRP 25 -13.368 -0.168 3.023 58 H GLN 26 H GLN 26 -6.317 -2.005 -1.382 59 HA GLN 26 HA GLN 26 -4.614 -2.809 0.858 60 1HB GLN 26 2HB GLN 26 -6.256 -4.336 -1.150 61 2HB GLN 26 1HB GLN 26 -5.027 -5.140 -0.183 62 1HG GLN 26 2HG GLN 26 -7.053 -3.478 1.213 63 2HG GLN 26 1HG GLN 26 -7.545 -5.042 0.570 64 1HE2 GLN 26 1HE2 GLN 26 -4.303 -4.445 1.705 65 2HE2 GLN 26 2HE2 GLN 26 -4.409 -5.420 3.126 66 H GLN 27 H GLN 27 -4.386 -1.831 -2.338 67 HA GLN 27 HA GLN 27 -2.152 -3.461 -3.107 68 1HB GLN 27 2HB GLN 27 -3.367 -0.985 -4.331 69 2HB GLN 27 1HB GLN 27 -2.034 -1.881 -5.050 70 1HG GLN 27 2HG GLN 27 -3.378 -3.785 -5.407 71 2HG GLN 27 1HG GLN 27 -4.669 -3.153 -4.386 72 1HE2 GLN 27 1HE2 GLN 27 -6.182 -3.366 -6.009 73 2HE2 GLN 27 2HE2 GLN 27 -6.232 -2.308 -7.375 74 H GLN 28 H GLN 28 -2.433 -1.080 -0.914 75 HA GLN 28 HA GLN 28 0.337 -0.165 -1.325 76 1HB GLN 28 2HB GLN 28 -0.290 1.928 -0.177 77 2HB GLN 28 1HB GLN 28 -1.199 1.690 -1.663 78 1HG GLN 28 2HG GLN 28 -3.100 0.865 -0.345 79 2HG GLN 28 1HG GLN 28 -2.189 1.178 1.132 80 1HE2 GLN 28 1HE2 GLN 28 -4.729 2.285 0.226 81 2HE2 GLN 28 2HE2 GLN 28 -4.520 3.999 0.188 82 H SER 29 H SER 29 -1.810 -1.869 0.596 83 HA SER 29 HA SER 29 -0.528 -1.349 3.130 84 1HB SER 29 2HB SER 29 -2.928 -1.846 3.057 85 2HB SER 29 1HB SER 29 -2.588 -3.426 2.353 86 HG SER 29 HG SER 29 -2.006 -2.492 4.955 87 H TYR 30 H TYR 30 -0.045 -3.462 0.479 88 HA TYR 30 HA TYR 30 1.486 -5.350 2.107 89 1HB TYR 30 2HB TYR 30 1.418 -6.857 0.304 90 2HB TYR 30 1HB TYR 30 -0.169 -6.100 0.302 91 HD1 TYR 30 1HD TYR 30 3.001 -6.455 -1.488 92 HD2 TYR 30 2HD TYR 30 -0.812 -4.569 -1.492 93 HE1 TYR 30 1HE TYR 30 3.303 -5.864 -3.854 94 HE2 TYR 30 2HE TYR 30 -0.519 -3.973 -3.862 95 HH TYR 30 HH TYR 30 1.332 -3.629 -5.459 96 H LEU 31 H LEU 31 2.011 -2.492 0.573 97 HA LEU 31 HA LEU 31 4.553 -3.061 -0.641 98 1HB LEU 31 2HB LEU 31 3.300 -0.417 0.105 99 2HB LEU 31 1HB LEU 31 4.731 -0.618 -0.887 100 HG LEU 31 HG LEU 31 1.947 -1.546 -1.602 101 1HD1 LEU 31 1HD1 LEU 31 2.198 0.877 -1.690 102 2HD1 LEU 31 2HD1 LEU 31 2.057 0.195 -3.311 103 3HD1 LEU 31 3HD1 LEU 31 3.633 0.701 -2.701 104 1HD2 LEU 31 1HD2 LEU 31 4.542 -1.689 -3.134 105 2HD2 LEU 31 2HD2 LEU 31 2.949 -2.016 -3.814 106 3HD2 LEU 31 3HD2 LEU 31 3.589 -3.047 -2.535 107 H ASP 32 H ASP 32 3.567 -2.863 2.505 108 HA ASP 32 HA ASP 32 6.062 -1.675 3.475 109 1HB ASP 32 2HB ASP 32 3.945 -0.873 4.466 110 2HB ASP 32 1HB ASP 32 3.595 -2.509 5.016 111 H SEP 33 H SEP 33 4.418 -4.701 3.143 112 HA SEP 33 HA SEP 33 6.412 -6.026 4.846 113 1HB SEP 33 1HB SEP 33 3.604 -6.463 4.379 114 2HB SEP 33 2HB SEP 33 4.511 -7.916 3.965 115 H GLY 34 H GLY 34 8.161 -6.098 3.453 116 1HA GLY 34 2HA GLY 34 9.187 -7.906 2.105 117 2HA GLY 34 1HA GLY 34 7.782 -7.786 1.058 118 H ILE 35 H ILE 35 7.486 -5.162 0.606 119 HA ILE 35 HA ILE 35 8.172 -3.498 -0.758 120 HB ILE 35 HB ILE 35 10.825 -3.876 0.648 121 1HG1 ILE 35 2HG1 ILE 35 9.875 -1.778 1.902 122 2HG1 ILE 35 1HG1 ILE 35 8.316 -2.402 1.377 123 1HG2 ILE 35 1HG2 ILE 35 11.054 -2.561 -1.373 124 2HG2 ILE 35 2HG2 ILE 35 11.210 -1.520 0.042 125 3HG2 ILE 35 3HG2 ILE 35 9.709 -1.530 -0.884 126 1HD1 ILE 35 1HD1 ILE 35 8.896 -3.106 3.646 127 2HD1 ILE 35 2HD1 ILE 35 10.328 -3.921 3.019 128 3HD1 ILE 35 3HD1 ILE 35 8.721 -4.476 2.552 129 H HIS 36 H HIS 36 7.882 -5.120 -2.482 130 HA HIS 36 HA HIS 36 9.961 -6.587 -3.609 131 1HB HIS 36 2HB HIS 36 8.672 -6.547 -5.696 132 2HB HIS 36 1HB HIS 36 7.613 -6.826 -4.320 133 HD1 HIS 36 1HD HIS 36 7.520 -5.089 -7.340 134 HD2 HIS 36 2HD HIS 36 6.645 -4.018 -3.423 135 HE1 HIS 36 1HE HIS 36 5.977 -3.090 -7.479 136 H SEP 37 H SEP 37 9.454 -3.261 -3.369 137 HA SEP 37 HA SEP 37 10.586 -1.430 -4.052 138 1HB SEP 37 1HB SEP 37 12.402 -2.847 -3.031 139 2HB SEP 37 2HB SEP 37 12.831 -3.350 -4.668 140 H GLY 38 H GLY 38 8.994 -2.899 -5.997 141 1HA GLY 38 2HA GLY 38 10.398 -2.119 -8.476 142 2HA GLY 38 1HA GLY 38 9.201 -3.405 -8.389 143 H ALA 39 H ALA 39 7.984 -1.203 -6.377 144 HA ALA 39 HA ALA 39 6.142 -0.196 -8.380 145 1HB ALA 39 1HB ALA 39 5.282 -1.067 -6.265 146 2HB ALA 39 2HB ALA 39 4.852 0.629 -6.480 147 3HB ALA 39 3HB ALA 39 6.162 0.184 -5.388 148 H THR 40 H THR 40 9.080 0.779 -7.687 149 HA THR 40 HA THR 40 8.406 3.644 -7.663 150 HB THR 40 HB THR 40 10.986 2.341 -6.780 151 HG1 THR 40 1HG THR 40 10.115 2.328 -4.851 152 1HG2 THR 40 1HG2 THR 40 10.101 5.229 -6.677 153 2HG2 THR 40 2HG2 THR 40 11.353 4.565 -7.726 154 3HG2 THR 40 3HG2 THR 40 11.587 4.584 -5.979 155 H THR 41 H THR 41 10.722 1.294 -8.955 156 HA THR 41 HA THR 41 10.748 2.714 -11.495 157 HB THR 41 HB THR 41 13.297 2.522 -11.549 158 HG1 THR 41 1HG THR 41 13.642 2.895 -8.920 159 1HG2 THR 41 1HG2 THR 41 12.055 4.495 -9.626 160 2HG2 THR 41 2HG2 THR 41 12.136 4.672 -11.378 161 3HG2 THR 41 3HG2 THR 41 13.618 4.675 -10.423 162 H THR 42 H THR 42 9.684 0.220 -10.606 163 HA THR 42 HA THR 42 9.537 -1.968 -11.190 164 HB THR 42 HB THR 42 10.123 -2.603 -13.410 165 HG1 THR 42 1HG THR 42 11.696 -1.624 -14.576 166 1HG2 THR 42 1HG2 THR 42 9.452 0.341 -13.378 167 2HG2 THR 42 2HG2 THR 42 8.302 -0.991 -13.278 168 3HG2 THR 42 3HG2 THR 42 9.236 -0.742 -14.752 169 H ALA 43 H ALA 43 11.824 -1.010 -9.547 170 HA ALA 43 HA ALA 43 13.692 -1.843 -8.547 171 1HB ALA 43 1HB ALA 43 12.225 -3.773 -8.205 172 2HB ALA 43 2HB ALA 43 13.907 -4.261 -8.414 173 3HB ALA 43 3HB ALA 43 12.761 -4.451 -9.742 174 HA PRO 44 HA PRO 44 16.223 -1.535 -12.388 175 1HB PRO 44 2HB PRO 44 17.973 0.037 -10.622 176 2HB PRO 44 1HB PRO 44 17.253 0.482 -12.170 177 1HG PRO 44 2HG PRO 44 16.418 1.567 -9.859 178 2HG PRO 44 1HG PRO 44 15.304 1.241 -11.198 179 1HD PRO 44 2HD PRO 44 15.762 -0.332 -8.689 180 2HD PRO 44 1HD PRO 44 14.234 0.068 -9.505 181 1HN NH2 45 1H NH2 45 16.806 -3.740 -12.216 182 2HN NH2 45 2H NH2 45 18.219 -4.246 -11.361 Start of MODEL 5 1 1H ACE 18 1HA ACE 18 -17.222 2.065 -1.408 2 2H ACE 18 2HA ACE 18 -17.521 0.538 -0.670 3 3H ACE 18 3HA ACE 18 -18.407 1.000 -2.073 4 H LYS 19 H LYS 19 -15.415 2.150 -2.656 5 HA LYS 19 HA LYS 19 -13.951 -0.196 -3.353 6 1HB LYS 19 2HB LYS 19 -15.806 -0.032 -5.118 7 2HB LYS 19 1HB LYS 19 -14.964 1.395 -5.703 8 1HG LYS 19 2HG LYS 19 -13.457 -1.154 -5.376 9 2HG LYS 19 1HG LYS 19 -14.520 -0.943 -6.767 10 1HD LYS 19 2HD LYS 19 -13.313 1.088 -7.389 11 2HD LYS 19 1HD LYS 19 -12.264 0.903 -5.981 12 1HE LYS 19 2HE LYS 19 -11.197 0.097 -8.042 13 2HE LYS 19 1HE LYS 19 -11.411 -1.190 -6.856 14 1HZ LYS 19 1HZ LYS 19 -13.349 -1.949 -8.063 15 2HZ LYS 19 2HZ LYS 19 -12.009 -1.904 -9.094 16 3HZ LYS 19 3HZ LYS 19 -13.186 -0.693 -9.186 17 H ALA 20 H ALA 20 -14.492 3.247 -3.928 18 HA ALA 20 HA ALA 20 -11.698 3.723 -4.513 19 1HB ALA 20 1HB ALA 20 -13.440 5.009 -5.663 20 2HB ALA 20 2HB ALA 20 -12.351 6.058 -4.754 21 3HB ALA 20 3HB ALA 20 -13.954 5.688 -4.118 22 H ALA 21 H ALA 21 -13.261 3.054 -1.752 23 HA ALA 21 HA ALA 21 -11.284 4.480 -0.145 24 1HB ALA 21 1HB ALA 21 -13.257 5.927 -0.133 25 2HB ALA 21 2HB ALA 21 -12.942 5.248 1.463 26 3HB ALA 21 3HB ALA 21 -14.236 4.586 0.464 27 H VAL 22 H VAL 22 -12.587 1.649 -0.979 28 HA VAL 22 HA VAL 22 -11.966 0.445 1.626 29 HB VAL 22 HB VAL 22 -14.230 -0.608 -0.054 30 1HG1 VAL 22 1HG1 VAL 22 -14.914 -1.617 2.100 31 2HG1 VAL 22 2HG1 VAL 22 -13.455 -0.958 2.839 32 3HG1 VAL 22 3HG1 VAL 22 -13.327 -2.161 1.555 33 1HG2 VAL 22 1HG2 VAL 22 -14.826 1.676 0.510 34 2HG2 VAL 22 2HG2 VAL 22 -14.430 1.383 2.203 35 3HG2 VAL 22 3HG2 VAL 22 -15.791 0.544 1.459 36 H SER 23 H SER 23 -11.026 0.675 -1.436 37 HA SER 23 HA SER 23 -9.997 -2.071 -1.465 38 1HB SER 23 2HB SER 23 -11.913 -2.039 -2.998 39 2HB SER 23 1HB SER 23 -11.199 -0.685 -3.872 40 HG SER 23 HG SER 23 -9.654 -2.985 -3.544 41 H HIS 24 H HIS 24 -9.420 1.229 -1.730 42 HA HIS 24 HA HIS 24 -7.015 0.911 -3.351 43 1HB HIS 24 2HB HIS 24 -6.912 3.264 -3.483 44 2HB HIS 24 1HB HIS 24 -8.627 2.882 -3.583 45 HD1 HIS 24 1HD HIS 24 -6.666 5.363 -2.169 46 HD2 HIS 24 2HD HIS 24 -9.596 2.868 -0.607 47 HE1 HIS 24 1HE HIS 24 -7.530 6.504 -0.084 48 H TRP 25 H TRP 25 -7.843 0.532 -0.181 49 HA TRP 25 HA TRP 25 -5.318 1.555 0.879 50 1HB TRP 25 2HB TRP 25 -6.282 0.999 3.101 51 2HB TRP 25 1HB TRP 25 -7.266 2.129 2.186 52 HD1 TRP 25 HD TRP 25 -7.969 -1.198 0.793 53 HE1 TRP 25 1HE TRP 25 -10.124 -2.175 1.812 54 HE3 TRP 25 3HE TRP 25 -8.533 2.009 4.732 55 HZ2 TRP 25 2HZ TRP 25 -11.835 -1.653 4.001 56 HZ3 TRP 25 3HZ TRP 25 -10.449 1.705 6.238 57 HH2 TRP 25 HH TRP 25 -12.067 -0.090 5.882 58 H GLN 26 H GLN 26 -6.466 -1.227 -0.480 59 HA GLN 26 HA GLN 26 -4.783 -2.986 1.157 60 1HB GLN 26 2HB GLN 26 -6.979 -3.870 0.902 61 2HB GLN 26 1HB GLN 26 -6.993 -3.532 -0.822 62 1HG GLN 26 2HG GLN 26 -4.849 -5.330 0.031 63 2HG GLN 26 1HG GLN 26 -6.478 -5.951 0.304 64 1HE2 GLN 26 1HE2 GLN 26 -5.790 -3.725 -2.273 65 2HE2 GLN 26 2HE2 GLN 26 -5.974 -4.850 -3.567 66 H GLN 27 H GLN 27 -5.047 -1.485 -1.937 67 HA GLN 27 HA GLN 27 -3.111 -3.186 -3.233 68 1HB GLN 27 2HB GLN 27 -3.322 -1.631 -5.111 69 2HB GLN 27 1HB GLN 27 -4.904 -2.132 -4.527 70 1HG GLN 27 2HG GLN 27 -4.914 0.020 -3.175 71 2HG GLN 27 1HG GLN 27 -3.531 0.509 -4.152 72 1HE2 GLN 27 1HE2 GLN 27 -6.189 -1.436 -5.325 73 2HE2 GLN 27 2HE2 GLN 27 -6.833 -0.253 -6.405 74 H GLN 28 H GLN 28 -2.693 -1.236 -0.786 75 HA GLN 28 HA GLN 28 -0.015 -0.425 -1.647 76 1HB GLN 28 2HB GLN 28 -0.295 1.743 -0.442 77 2HB GLN 28 1HB GLN 28 -1.301 1.594 -1.875 78 1HG GLN 28 2HG GLN 28 -3.210 0.994 -0.442 79 2HG GLN 28 1HG GLN 28 -2.191 1.234 0.977 80 1HE2 GLN 28 1HE2 GLN 28 -3.517 2.867 1.766 81 2HE2 GLN 28 2HE2 GLN 28 -3.560 4.442 1.058 82 H SER 29 H SER 29 -2.001 -1.946 0.541 83 HA SER 29 HA SER 29 -0.363 -1.477 2.887 84 1HB SER 29 2HB SER 29 -2.784 -1.720 3.162 85 2HB SER 29 1HB SER 29 -2.713 -3.338 2.461 86 HG SER 29 HG SER 29 -0.956 -3.272 4.423 87 H TYR 30 H TYR 30 -0.238 -3.494 0.206 88 HA TYR 30 HA TYR 30 1.216 -5.588 1.668 89 1HB TYR 30 2HB TYR 30 0.796 -7.060 -0.133 90 2HB TYR 30 1HB TYR 30 -0.712 -6.183 0.098 91 HD1 TYR 30 1HD TYR 30 -1.097 -4.123 -1.429 92 HD2 TYR 30 2HD TYR 30 1.771 -7.158 -2.241 93 HE1 TYR 30 1HE TYR 30 -1.074 -3.459 -3.798 94 HE2 TYR 30 2HE TYR 30 1.804 -6.502 -4.611 95 HH TYR 30 HH TYR 30 0.436 -3.614 -5.740 96 H LEU 31 H LEU 31 1.748 -2.816 -0.080 97 HA LEU 31 HA LEU 31 4.209 -3.711 -1.351 98 1HB LEU 31 2HB LEU 31 2.845 -1.021 -1.269 99 2HB LEU 31 1HB LEU 31 4.348 -1.332 -2.116 100 HG LEU 31 HG LEU 31 1.740 -2.721 -2.732 101 1HD1 LEU 31 1HD1 LEU 31 1.540 -0.362 -3.234 102 2HD1 LEU 31 2HD1 LEU 31 1.687 -1.286 -4.730 103 3HD1 LEU 31 3HD1 LEU 31 3.072 -0.392 -4.106 104 1HD2 LEU 31 1HD2 LEU 31 2.909 -3.377 -4.798 105 2HD2 LEU 31 2HD2 LEU 31 3.681 -4.029 -3.353 106 3HD2 LEU 31 3HD2 LEU 31 4.386 -2.638 -4.178 107 H ASP 32 H ASP 32 3.486 -3.126 1.698 108 HA ASP 32 HA ASP 32 6.090 -1.873 2.264 109 1HB ASP 32 2HB ASP 32 4.137 -0.339 2.706 110 2HB ASP 32 1HB ASP 32 3.598 -1.481 3.932 111 H SEP 33 H SEP 33 4.739 -4.688 2.223 112 HA SEP 33 HA SEP 33 4.774 -5.692 4.850 113 1HB SEP 33 1HB SEP 33 4.056 -6.703 2.429 114 2HB SEP 33 2HB SEP 33 5.571 -7.561 2.708 115 H GLY 34 H GLY 34 7.313 -4.777 2.757 116 1HA GLY 34 2HA GLY 34 9.495 -4.513 3.882 117 2HA GLY 34 1HA GLY 34 9.256 -6.130 4.526 118 H ILE 35 H ILE 35 9.150 -4.566 1.326 119 HA ILE 35 HA ILE 35 10.971 -6.631 0.351 120 HB ILE 35 HB ILE 35 8.762 -5.573 -1.372 121 1HG1 ILE 35 2HG1 ILE 35 8.710 -8.058 0.356 122 2HG1 ILE 35 1HG1 ILE 35 7.716 -6.624 0.579 123 1HG2 ILE 35 1HG2 ILE 35 10.444 -8.073 -1.526 124 2HG2 ILE 35 2HG2 ILE 35 10.668 -6.614 -2.491 125 3HG2 ILE 35 3HG2 ILE 35 9.208 -7.584 -2.685 126 1HD1 ILE 35 1HD1 ILE 35 7.609 -8.510 -1.763 127 2HD1 ILE 35 2HD1 ILE 35 6.634 -7.053 -1.575 128 3HD1 ILE 35 3HD1 ILE 35 6.438 -8.397 -0.449 129 H HIS 36 H HIS 36 9.658 -3.485 -0.032 130 HA HIS 36 HA HIS 36 11.610 -2.622 -1.965 131 1HB HIS 36 2HB HIS 36 9.534 -1.115 -0.359 132 2HB HIS 36 1HB HIS 36 10.559 -0.377 -1.580 133 HD1 HIS 36 1HD HIS 36 9.679 -0.456 -3.948 134 HD2 HIS 36 2HD HIS 36 7.763 -3.143 -1.424 135 HE1 HIS 36 1HE HIS 36 7.776 -1.451 -5.284 136 H SEP 37 H SEP 37 12.859 -3.695 0.260 137 HA SEP 37 HA SEP 37 14.498 -3.277 1.784 138 1HB SEP 37 1HB SEP 37 14.639 -1.144 -0.137 139 2HB SEP 37 2HB SEP 37 15.031 -0.518 1.463 140 H GLY 38 H GLY 38 11.729 -2.967 2.424 141 1HA GLY 38 2HA GLY 38 10.428 -2.292 4.189 142 2HA GLY 38 1HA GLY 38 11.912 -1.749 4.972 143 H ALA 39 H ALA 39 10.515 -0.758 1.904 144 HA ALA 39 HA ALA 39 9.740 1.234 1.124 145 1HB ALA 39 1HB ALA 39 8.309 1.270 3.138 146 2HB ALA 39 2HB ALA 39 8.816 2.880 2.632 147 3HB ALA 39 3HB ALA 39 9.594 2.106 4.009 148 H THR 40 H THR 40 12.503 0.805 2.919 149 HA THR 40 HA THR 40 14.601 1.622 2.672 150 HB THR 40 HB THR 40 13.485 2.545 0.363 151 HG1 THR 40 1HG THR 40 15.822 1.978 1.225 152 1HG2 THR 40 1HG2 THR 40 12.932 4.728 1.485 153 2HG2 THR 40 2HG2 THR 40 13.971 4.875 0.069 154 3HG2 THR 40 3HG2 THR 40 14.665 4.993 1.685 155 H THR 41 H THR 41 12.082 2.809 4.163 156 HA THR 41 HA THR 41 13.381 4.099 6.229 157 HB THR 41 HB THR 41 12.155 6.464 5.479 158 HG1 THR 41 1HG THR 41 13.786 6.083 3.293 159 1HG2 THR 41 1HG2 THR 41 15.061 5.692 5.206 160 2HG2 THR 41 2HG2 THR 41 14.270 6.293 6.662 161 3HG2 THR 41 3HG2 THR 41 14.444 7.342 5.256 162 H THR 42 H THR 42 11.141 2.364 5.531 163 HA THR 42 HA THR 42 9.045 1.843 6.226 164 HB THR 42 HB THR 42 8.297 2.585 8.337 165 HG1 THR 42 1HG THR 42 9.128 4.526 9.288 166 1HG2 THR 42 1HG2 THR 42 10.295 2.490 9.758 167 2HG2 THR 42 2HG2 THR 42 11.311 2.788 8.347 168 3HG2 THR 42 3HG2 THR 42 10.370 1.300 8.458 169 H ALA 43 H ALA 43 9.701 4.397 4.493 170 HA ALA 43 HA ALA 43 8.567 6.021 3.377 171 1HB ALA 43 1HB ALA 43 6.346 5.383 2.577 172 2HB ALA 43 2HB ALA 43 6.299 4.071 3.755 173 3HB ALA 43 3HB ALA 43 7.491 4.046 2.455 174 HA PRO 44 HA PRO 44 6.889 7.962 7.244 175 1HB PRO 44 2HB PRO 44 8.321 10.290 6.127 176 2HB PRO 44 1HB PRO 44 8.404 9.593 7.746 177 1HG PRO 44 2HG PRO 44 10.425 9.331 6.011 178 2HG PRO 44 1HG PRO 44 9.994 8.028 7.134 179 1HD PRO 44 2HD PRO 44 9.360 8.306 4.219 180 2HD PRO 44 1HD PRO 44 9.871 6.868 5.128 181 1HN NH2 45 1H NH2 45 4.798 7.855 6.291 182 2HN NH2 45 2H NH2 45 4.160 9.170 5.368 Start of MODEL 6 1 1H ACE 18 1HA ACE 18 -18.099 -3.331 5.596 2 2H ACE 18 2HA ACE 18 -17.604 -2.015 4.601 3 3H ACE 18 3HA ACE 18 -16.549 -2.604 5.828 4 H LYS 19 H LYS 19 -16.487 -2.446 2.712 5 HA LYS 19 HA LYS 19 -14.910 -4.774 2.293 6 1HB LYS 19 2HB LYS 19 -17.112 -5.837 2.145 7 2HB LYS 19 1HB LYS 19 -17.601 -4.678 0.916 8 1HG LYS 19 2HG LYS 19 -17.030 -6.783 -0.110 9 2HG LYS 19 1HG LYS 19 -15.857 -5.551 -0.578 10 1HD LYS 19 2HD LYS 19 -14.267 -6.402 1.038 11 2HD LYS 19 1HD LYS 19 -15.450 -7.573 1.624 12 1HE LYS 19 2HE LYS 19 -14.324 -7.476 -1.172 13 2HE LYS 19 1HE LYS 19 -13.801 -8.580 0.098 14 1HZ LYS 19 1HZ LYS 19 -16.529 -8.451 -1.071 15 2HZ LYS 19 2HZ LYS 19 -16.037 -9.505 0.157 16 3HZ LYS 19 3HZ LYS 19 -15.370 -9.641 -1.392 17 H ALA 20 H ALA 20 -16.756 -2.129 0.877 18 HA ALA 20 HA ALA 20 -15.126 -2.012 -1.495 19 1HB ALA 20 1HB ALA 20 -16.442 -0.033 -2.051 20 2HB ALA 20 2HB ALA 20 -17.165 -0.053 -0.443 21 3HB ALA 20 3HB ALA 20 -17.484 -1.373 -1.569 22 H ALA 21 H ALA 21 -14.705 -1.032 1.669 23 HA ALA 21 HA ALA 21 -12.549 0.788 0.872 24 1HB ALA 21 1HB ALA 21 -13.131 2.360 2.657 25 2HB ALA 21 2HB ALA 21 -14.561 1.400 3.037 26 3HB ALA 21 3HB ALA 21 -14.434 2.213 1.477 27 H VAL 22 H VAL 22 -13.167 -2.010 2.173 28 HA VAL 22 HA VAL 22 -11.252 -1.719 4.396 29 HB VAL 22 HB VAL 22 -13.315 -3.900 4.062 30 1HG1 VAL 22 1HG1 VAL 22 -11.483 -3.197 6.352 31 2HG1 VAL 22 2HG1 VAL 22 -11.399 -4.635 5.334 32 3HG1 VAL 22 3HG1 VAL 22 -12.770 -4.401 6.419 33 1HG2 VAL 22 1HG2 VAL 22 -14.530 -2.799 5.883 34 2HG2 VAL 22 2HG2 VAL 22 -14.406 -1.762 4.462 35 3HG2 VAL 22 3HG2 VAL 22 -13.363 -1.477 5.856 36 H SER 23 H SER 23 -11.814 -3.068 1.331 37 HA SER 23 HA SER 23 -9.503 -4.871 1.657 38 1HB SER 23 2HB SER 23 -10.453 -6.337 -0.020 39 2HB SER 23 1HB SER 23 -11.659 -6.059 1.236 40 HG SER 23 HG SER 23 -12.156 -5.809 -1.203 41 H HIS 24 H HIS 24 -10.379 -1.995 0.446 42 HA HIS 24 HA HIS 24 -8.781 -2.251 -2.007 43 1HB HIS 24 2HB HIS 24 -10.789 -0.177 -1.124 44 2HB HIS 24 1HB HIS 24 -9.768 0.017 -2.545 45 HD1 HIS 24 1HD HIS 24 -10.770 -0.838 -4.674 46 HD2 HIS 24 2HD HIS 24 -12.443 -2.616 -1.314 47 HE1 HIS 24 1HE HIS 24 -12.634 -2.327 -5.513 48 H TRP 25 H TRP 25 -8.574 -1.220 1.179 49 HA TRP 25 HA TRP 25 -6.793 1.002 0.750 50 1HB TRP 25 2HB TRP 25 -6.551 1.031 3.179 51 2HB TRP 25 1HB TRP 25 -8.248 0.914 2.735 52 HD1 TRP 25 HD TRP 25 -7.256 -2.484 2.248 53 HE1 TRP 25 1HE TRP 25 -7.589 -3.915 4.363 54 HE3 TRP 25 3HE TRP 25 -7.738 1.258 5.695 55 HZ2 TRP 25 2HZ TRP 25 -8.004 -3.510 7.127 56 HZ3 TRP 25 3HZ TRP 25 -8.101 0.654 8.049 57 HH2 TRP 25 HH TRP 25 -8.232 -1.682 8.751 58 H GLN 26 H GLN 26 -6.502 -2.308 0.613 59 HA GLN 26 HA GLN 26 -3.733 -2.412 1.501 60 1HB GLN 26 2HB GLN 26 -5.024 -4.289 2.174 61 2HB GLN 26 1HB GLN 26 -5.711 -4.488 0.569 62 1HG GLN 26 2HG GLN 26 -2.798 -4.723 0.656 63 2HG GLN 26 1HG GLN 26 -3.655 -5.942 1.600 64 1HE2 GLN 26 1HE2 GLN 26 -5.067 -4.469 -1.212 65 2HE2 GLN 26 2HE2 GLN 26 -4.986 -5.857 -2.232 66 H GLN 27 H GLN 27 -5.485 -1.812 -1.324 67 HA GLN 27 HA GLN 27 -3.818 -2.935 -3.295 68 1HB GLN 27 2HB GLN 27 -5.461 -0.405 -3.502 69 2HB GLN 27 1HB GLN 27 -4.881 -1.387 -4.839 70 1HG GLN 27 2HG GLN 27 -6.889 -2.223 -2.760 71 2HG GLN 27 1HG GLN 27 -7.235 -1.779 -4.430 72 1HE2 GLN 27 1HE2 GLN 27 -7.776 -4.264 -3.008 73 2HE2 GLN 27 2HE2 GLN 27 -6.987 -5.512 -3.905 74 H GLN 28 H GLN 28 -3.135 -0.597 -1.040 75 HA GLN 28 HA GLN 28 -0.925 0.456 -2.674 76 1HB GLN 28 2HB GLN 28 -1.086 2.551 -1.337 77 2HB GLN 28 1HB GLN 28 -2.500 2.250 -2.338 78 1HG GLN 28 2HG GLN 28 -3.706 1.410 -0.392 79 2HG GLN 28 1HG GLN 28 -2.288 1.698 0.613 80 1HE2 GLN 28 1HE2 GLN 28 -3.418 3.113 1.945 81 2HE2 GLN 28 2HE2 GLN 28 -3.846 4.708 1.438 82 H SER 29 H SER 29 -1.794 -1.390 -0.062 83 HA SER 29 HA SER 29 0.678 -0.787 1.413 84 1HB SER 29 2HB SER 29 -1.352 -0.644 2.763 85 2HB SER 29 1HB SER 29 -1.793 -2.288 2.301 86 HG SER 29 HG SER 29 0.021 -3.041 3.401 87 H TYR 30 H TYR 30 -0.514 -2.914 -0.843 88 HA TYR 30 HA TYR 30 0.949 -5.226 0.180 89 1HB TYR 30 2HB TYR 30 -0.236 -6.539 -1.324 90 2HB TYR 30 1HB TYR 30 -1.403 -5.276 -0.950 91 HD1 TYR 30 1HD TYR 30 -1.326 -3.194 -2.595 92 HD2 TYR 30 2HD TYR 30 0.136 -7.077 -3.534 93 HE1 TYR 30 1HE TYR 30 -1.536 -2.689 -4.992 94 HE2 TYR 30 2HE TYR 30 -0.068 -6.580 -5.933 95 HH TYR 30 HH TYR 30 -0.572 -3.451 -7.126 96 H LEU 31 H LEU 31 1.574 -2.531 -1.647 97 HA LEU 31 HA LEU 31 3.519 -3.865 -3.376 98 1HB LEU 31 2HB LEU 31 3.777 -1.520 -4.334 99 2HB LEU 31 1HB LEU 31 2.260 -2.350 -4.626 100 HG LEU 31 HG LEU 31 1.351 -1.043 -2.616 101 1HD1 LEU 31 1HD1 LEU 31 3.844 0.553 -3.179 102 2HD1 LEU 31 2HD1 LEU 31 3.441 -0.285 -1.679 103 3HD1 LEU 31 3HD1 LEU 31 2.487 1.105 -2.197 104 1HD2 LEU 31 1HD2 LEU 31 0.701 -0.587 -4.913 105 2HD2 LEU 31 2HD2 LEU 31 2.137 0.413 -5.136 106 3HD2 LEU 31 3HD2 LEU 31 0.878 0.917 -4.008 107 H ASP 32 H ASP 32 3.393 -2.482 -0.363 108 HA ASP 32 HA ASP 32 6.261 -1.807 -0.450 109 1HB ASP 32 2HB ASP 32 5.855 -0.258 1.426 110 2HB ASP 32 1HB ASP 32 4.926 0.187 -0.003 111 H SEP 33 H SEP 33 4.063 -4.027 0.594 112 HA SEP 33 HA SEP 33 5.429 -4.637 3.104 113 1HB SEP 33 1HB SEP 33 2.963 -4.682 3.078 114 2HB SEP 33 2HB SEP 33 3.004 -5.936 1.840 115 H GLY 34 H GLY 34 5.646 -5.410 -0.147 116 1HA GLY 34 2HA GLY 34 6.737 -8.090 0.389 117 2HA GLY 34 1HA GLY 34 6.238 -7.492 -1.184 118 H ILE 35 H ILE 35 7.874 -5.051 0.329 119 HA ILE 35 HA ILE 35 10.482 -5.922 -0.721 120 HB ILE 35 HB ILE 35 10.861 -3.540 -1.439 121 1HG1 ILE 35 2HG1 ILE 35 7.851 -3.372 -1.157 122 2HG1 ILE 35 1HG1 ILE 35 9.005 -2.566 -0.100 123 1HG2 ILE 35 1HG2 ILE 35 8.650 -5.041 -2.835 124 2HG2 ILE 35 2HG2 ILE 35 10.378 -5.348 -3.015 125 3HG2 ILE 35 3HG2 ILE 35 9.693 -3.816 -3.558 126 1HD1 ILE 35 1HD1 ILE 35 8.113 -1.021 -1.728 127 2HD1 ILE 35 2HD1 ILE 35 8.643 -2.067 -3.045 128 3HD1 ILE 35 3HD1 ILE 35 9.834 -1.278 -2.011 129 H HIS 36 H HIS 36 9.158 -5.607 2.004 130 HA HIS 36 HA HIS 36 9.792 -5.057 4.116 131 1HB HIS 36 2HB HIS 36 12.479 -4.359 2.920 132 2HB HIS 36 1HB HIS 36 12.137 -4.792 4.592 133 HD1 HIS 36 1HD HIS 36 12.164 -7.274 5.163 134 HD2 HIS 36 2HD HIS 36 12.296 -6.527 1.077 135 HE1 HIS 36 1HE HIS 36 12.637 -9.495 4.050 136 H SEP 37 H SEP 37 9.264 -2.902 1.812 137 HA SEP 37 HA SEP 37 8.948 -0.652 1.696 138 1HB SEP 37 1HB SEP 37 7.746 -1.362 3.918 139 2HB SEP 37 2HB SEP 37 9.061 -0.474 4.687 140 H GLY 38 H GLY 38 11.736 -1.860 2.194 141 1HA GLY 38 2HA GLY 38 13.046 0.718 2.796 142 2HA GLY 38 1HA GLY 38 13.677 -0.803 3.406 143 H ALA 39 H ALA 39 12.567 -1.674 0.513 144 HA ALA 39 HA ALA 39 15.189 -1.627 -0.676 145 1HB ALA 39 1HB ALA 39 12.581 -2.670 -1.777 146 2HB ALA 39 2HB ALA 39 13.765 -3.606 -0.865 147 3HB ALA 39 3HB ALA 39 14.184 -2.963 -2.452 148 H THR 40 H THR 40 13.009 0.714 -0.422 149 HA THR 40 HA THR 40 13.551 1.786 -3.115 150 HB THR 40 HB THR 40 11.153 2.425 -1.384 151 HG1 THR 40 1HG THR 40 10.510 1.233 -3.685 152 1HG2 THR 40 1HG2 THR 40 10.293 3.483 -3.445 153 2HG2 THR 40 2HG2 THR 40 11.839 3.163 -4.233 154 3HG2 THR 40 3HG2 THR 40 11.762 4.261 -2.855 155 H THR 41 H THR 41 13.797 2.220 0.275 156 HA THR 41 HA THR 41 14.349 5.078 0.055 157 HB THR 41 HB THR 41 14.492 5.079 2.490 158 HG1 THR 41 1HG THR 41 14.725 3.274 3.594 159 1HG2 THR 41 1HG2 THR 41 12.188 4.380 3.016 160 2HG2 THR 41 2HG2 THR 41 12.102 3.538 1.468 161 3HG2 THR 41 3HG2 THR 41 12.274 5.293 1.510 162 H THR 42 H THR 42 15.996 2.041 0.397 163 HA THR 42 HA THR 42 18.520 3.349 1.076 164 HB THR 42 HB THR 42 19.444 1.089 1.284 165 HG1 THR 42 1HG THR 42 16.920 0.379 0.228 166 1HG2 THR 42 1HG2 THR 42 18.319 2.076 3.224 167 2HG2 THR 42 2HG2 THR 42 18.107 0.325 3.189 168 3HG2 THR 42 3HG2 THR 42 16.787 1.383 2.691 169 H ALA 43 H ALA 43 16.907 3.114 -1.652 170 HA ALA 43 HA ALA 43 18.603 1.822 -3.477 171 1HB ALA 43 1HB ALA 43 17.413 3.028 -5.209 172 2HB ALA 43 2HB ALA 43 16.751 4.140 -4.012 173 3HB ALA 43 3HB ALA 43 16.286 2.439 -3.988 174 HA PRO 44 HA PRO 44 20.459 6.339 -4.271 175 1HB PRO 44 2HB PRO 44 20.306 7.267 -1.447 176 2HB PRO 44 1HB PRO 44 20.134 8.187 -2.945 177 1HG PRO 44 2HG PRO 44 18.007 7.582 -1.468 178 2HG PRO 44 1HG PRO 44 17.927 7.542 -3.241 179 1HD PRO 44 2HD PRO 44 18.117 5.282 -1.296 180 2HD PRO 44 1HD PRO 44 17.215 5.387 -2.821 181 1HN NH2 45 1H NH2 45 21.149 5.958 -0.828 182 2HN NH2 45 2H NH2 45 22.745 5.328 -1.027 Start of MODEL 7 1 1H ACE 18 1HA ACE 18 -17.266 5.252 0.873 2 2H ACE 18 2HA ACE 18 -16.752 4.413 2.286 3 3H ACE 18 3HA ACE 18 -18.353 4.188 1.690 4 H LYS 19 H LYS 19 -15.927 4.423 -0.718 5 HA LYS 19 HA LYS 19 -15.520 1.537 -0.906 6 1HB LYS 19 2HB LYS 19 -16.726 3.224 -3.105 7 2HB LYS 19 1HB LYS 19 -16.088 1.605 -3.350 8 1HG LYS 19 2HG LYS 19 -18.342 2.297 -1.478 9 2HG LYS 19 1HG LYS 19 -18.540 1.662 -3.112 10 1HD LYS 19 2HD LYS 19 -17.033 0.257 -0.908 11 2HD LYS 19 1HD LYS 19 -18.718 -0.065 -1.323 12 1HE LYS 19 2HE LYS 19 -16.317 -0.426 -3.116 13 2HE LYS 19 1HE LYS 19 -17.276 -1.705 -2.373 14 1HZ LYS 19 1HZ LYS 19 -19.180 -0.987 -3.668 15 2HZ LYS 19 2HZ LYS 19 -17.883 -1.361 -4.687 16 3HZ LYS 19 3HZ LYS 19 -18.272 0.255 -4.371 17 H ALA 20 H ALA 20 -14.923 4.600 -2.627 18 HA ALA 20 HA ALA 20 -12.344 3.710 -3.546 19 1HB ALA 20 1HB ALA 20 -13.603 6.450 -3.675 20 2HB ALA 20 2HB ALA 20 -13.731 5.199 -4.911 21 3HB ALA 20 3HB ALA 20 -12.164 5.924 -4.549 22 H ALA 21 H ALA 21 -13.435 4.761 -0.620 23 HA ALA 21 HA ALA 21 -10.763 5.753 0.119 24 1HB ALA 21 1HB ALA 21 -11.782 7.337 1.671 25 2HB ALA 21 2HB ALA 21 -13.386 6.834 1.139 26 3HB ALA 21 3HB ALA 21 -12.298 7.647 0.015 27 H VAL 22 H VAL 22 -12.531 3.177 0.381 28 HA VAL 22 HA VAL 22 -11.738 2.667 3.159 29 HB VAL 22 HB VAL 22 -14.409 1.789 2.055 30 1HG1 VAL 22 1HG1 VAL 22 -13.547 0.293 3.746 31 2HG1 VAL 22 2HG1 VAL 22 -14.882 1.232 4.415 32 3HG1 VAL 22 3HG1 VAL 22 -13.218 1.650 4.822 33 1HG2 VAL 22 1HG2 VAL 22 -13.796 4.037 3.971 34 2HG2 VAL 22 2HG2 VAL 22 -15.408 3.451 3.557 35 3HG2 VAL 22 3HG2 VAL 22 -14.400 4.207 2.322 36 H SER 23 H SER 23 -11.851 1.698 -0.069 37 HA SER 23 HA SER 23 -11.027 -1.031 0.678 38 1HB SER 23 2HB SER 23 -13.220 -1.043 -0.446 39 2HB SER 23 1HB SER 23 -12.512 -0.205 -1.827 40 HG SER 23 HG SER 23 -12.011 -2.109 -2.529 41 H HIS 24 H HIS 24 -9.826 1.788 -0.310 42 HA HIS 24 HA HIS 24 -8.069 0.701 -2.384 43 1HB HIS 24 2HB HIS 24 -7.467 2.946 -2.902 44 2HB HIS 24 1HB HIS 24 -9.212 2.943 -2.666 45 HD1 HIS 24 1HD HIS 24 -6.683 5.167 -2.066 46 HD2 HIS 24 2HD HIS 24 -9.474 3.419 0.467 47 HE1 HIS 24 1HE HIS 24 -6.865 6.686 -0.052 48 H TRP 25 H TRP 25 -8.120 0.862 0.893 49 HA TRP 25 HA TRP 25 -5.349 1.588 1.310 50 1HB TRP 25 2HB TRP 25 -5.819 1.049 3.692 51 2HB TRP 25 1HB TRP 25 -6.926 2.239 3.022 52 HD1 TRP 25 HD TRP 25 -8.010 -1.105 1.863 53 HE1 TRP 25 1HE TRP 25 -9.961 -1.964 3.308 54 HE3 TRP 25 3HE TRP 25 -7.707 2.243 5.713 55 HZ2 TRP 25 2HZ TRP 25 -11.206 -1.307 5.761 56 HZ3 TRP 25 3HZ TRP 25 -9.308 2.060 7.566 57 HH2 TRP 25 HH TRP 25 -11.024 0.322 7.590 58 H GLN 26 H GLN 26 -6.864 -1.087 0.181 59 HA GLN 26 HA GLN 26 -5.038 -2.986 1.462 60 1HB GLN 26 2HB GLN 26 -7.252 -3.794 1.513 61 2HB GLN 26 1HB GLN 26 -7.562 -3.305 -0.145 62 1HG GLN 26 2HG GLN 26 -5.405 -5.260 0.147 63 2HG GLN 26 1HG GLN 26 -6.989 -5.833 0.669 64 1HE2 GLN 26 1HE2 GLN 26 -6.639 -3.417 -1.803 65 2HE2 GLN 26 2HE2 GLN 26 -7.132 -4.408 -3.126 66 H GLN 27 H GLN 27 -5.649 -1.362 -1.536 67 HA GLN 27 HA GLN 27 -3.932 -3.127 -3.065 68 1HB GLN 27 2HB GLN 27 -4.384 -1.581 -4.933 69 2HB GLN 27 1HB GLN 27 -5.856 -2.188 -4.188 70 1HG GLN 27 2HG GLN 27 -6.001 -0.071 -2.897 71 2HG GLN 27 1HG GLN 27 -4.625 0.529 -3.823 72 1HE2 GLN 27 1HE2 GLN 27 -7.938 -0.556 -4.012 73 2HE2 GLN 27 2HE2 GLN 27 -8.320 0.235 -5.497 74 H GLN 28 H GLN 28 -3.218 -1.032 -0.780 75 HA GLN 28 HA GLN 28 -0.773 -0.110 -2.136 76 1HB GLN 28 2HB GLN 28 -0.832 1.927 -0.742 77 2HB GLN 28 1HB GLN 28 -2.218 1.814 -1.818 78 1HG GLN 28 2HG GLN 28 -3.603 1.041 0.026 79 2HG GLN 28 1HG GLN 28 -2.215 1.110 1.109 80 1HE2 GLN 28 1HE2 GLN 28 -3.199 2.591 2.469 81 2HE2 GLN 28 2HE2 GLN 28 -3.432 4.245 2.027 82 H SER 29 H SER 29 -2.196 -1.767 0.456 83 HA SER 29 HA SER 29 0.091 -1.503 2.223 84 1HB SER 29 2HB SER 29 -2.462 -3.108 2.448 85 2HB SER 29 1HB SER 29 -1.199 -3.087 3.678 86 HG SER 29 HG SER 29 -2.238 -0.654 2.764 87 H TYR 30 H TYR 30 -0.675 -3.351 -0.453 88 HA TYR 30 HA TYR 30 0.933 -5.627 0.467 89 1HB TYR 30 2HB TYR 30 -0.079 -6.958 -1.163 90 2HB TYR 30 1HB TYR 30 -1.391 -5.911 -0.638 91 HD1 TYR 30 1HD TYR 30 -2.192 -4.098 -2.106 92 HD2 TYR 30 2HD TYR 30 0.803 -6.832 -3.392 93 HE1 TYR 30 1HE TYR 30 -2.578 -3.415 -4.439 94 HE2 TYR 30 2HE TYR 30 0.430 -6.154 -5.724 95 HH TYR 30 HH TYR 30 -1.353 -5.144 -7.086 96 H LEU 31 H LEU 31 1.219 -2.775 -1.217 97 HA LEU 31 HA LEU 31 3.053 -3.594 -3.253 98 1HB LEU 31 2HB LEU 31 2.494 -0.877 -2.060 99 2HB LEU 31 1HB LEU 31 3.526 -1.156 -3.450 100 HG LEU 31 HG LEU 31 0.582 -1.819 -3.348 101 1HD1 LEU 31 1HD1 LEU 31 0.938 0.587 -3.243 102 2HD1 LEU 31 2HD1 LEU 31 0.298 0.117 -4.818 103 3HD1 LEU 31 3HD1 LEU 31 2.010 0.501 -4.641 104 1HD2 LEU 31 1HD2 LEU 31 0.819 -2.091 -5.770 105 2HD2 LEU 31 2HD2 LEU 31 1.839 -3.228 -4.888 106 3HD2 LEU 31 3HD2 LEU 31 2.553 -1.798 -5.631 107 H ASP 32 H ASP 32 3.300 -3.378 0.050 108 HA ASP 32 HA ASP 32 6.203 -3.525 -0.083 109 1HB ASP 32 2HB ASP 32 5.784 -1.151 0.335 110 2HB ASP 32 1HB ASP 32 4.755 -1.558 1.705 111 H SEP 33 H SEP 33 6.034 -5.677 0.494 112 HA SEP 33 HA SEP 33 4.577 -6.461 2.862 113 1HB SEP 33 1HB SEP 33 4.503 -8.172 1.310 114 2HB SEP 33 2HB SEP 33 6.144 -7.872 0.745 115 H GLY 34 H GLY 34 7.617 -5.178 2.209 116 1HA GLY 34 2HA GLY 34 8.638 -4.704 4.566 117 2HA GLY 34 1HA GLY 34 8.874 -6.445 4.535 118 H ILE 35 H ILE 35 9.259 -6.066 1.491 119 HA ILE 35 HA ILE 35 12.095 -5.304 1.684 120 HB ILE 35 HB ILE 35 12.402 -6.717 -0.369 121 1HG1 ILE 35 2HG1 ILE 35 9.633 -7.712 0.350 122 2HG1 ILE 35 1HG1 ILE 35 10.007 -6.712 -1.049 123 1HG2 ILE 35 1HG2 ILE 35 11.360 -8.152 2.068 124 2HG2 ILE 35 2HG2 ILE 35 12.975 -7.462 1.905 125 3HG2 ILE 35 3HG2 ILE 35 12.477 -8.797 0.865 126 1HD1 ILE 35 1HD1 ILE 35 11.015 -9.499 -0.531 127 2HD1 ILE 35 2HD1 ILE 35 11.445 -8.498 -1.919 128 3HD1 ILE 35 3HD1 ILE 35 9.776 -9.026 -1.693 129 H HIS 36 H HIS 36 9.373 -3.941 0.864 130 HA HIS 36 HA HIS 36 8.723 -2.252 -0.509 131 1HB HIS 36 2HB HIS 36 11.659 -1.932 -1.146 132 2HB HIS 36 1HB HIS 36 10.404 -0.702 -1.245 133 HD1 HIS 36 1HD HIS 36 10.175 0.768 0.779 134 HD2 HIS 36 2HD HIS 36 12.132 -2.803 1.619 135 HE1 HIS 36 1HE HIS 36 10.949 0.930 3.182 136 H SEP 37 H SEP 37 9.598 -5.070 -1.608 137 HA SEP 37 HA SEP 37 9.541 -6.174 -3.597 138 1HB SEP 37 1HB SEP 37 7.413 -4.461 -3.587 139 2HB SEP 37 2HB SEP 37 8.223 -3.999 -5.083 140 H GLY 38 H GLY 38 11.735 -4.219 -3.045 141 1HA GLY 38 2HA GLY 38 12.623 -3.891 -5.843 142 2HA GLY 38 1HA GLY 38 12.916 -2.651 -4.634 143 H ALA 39 H ALA 39 13.165 -5.610 -3.150 144 HA ALA 39 HA ALA 39 16.094 -5.513 -3.350 145 1HB ALA 39 1HB ALA 39 15.173 -5.261 -1.105 146 2HB ALA 39 2HB ALA 39 16.111 -6.749 -1.240 147 3HB ALA 39 3HB ALA 39 14.348 -6.812 -1.261 148 H THR 40 H THR 40 13.972 -6.922 -5.115 149 HA THR 40 HA THR 40 15.423 -9.472 -5.246 150 HB THR 40 HB THR 40 13.317 -9.948 -4.098 151 HG1 THR 40 1HG THR 40 13.289 -11.732 -5.223 152 1HG2 THR 40 1HG2 THR 40 12.009 -8.065 -4.993 153 2HG2 THR 40 2HG2 THR 40 11.168 -9.602 -5.194 154 3HG2 THR 40 3HG2 THR 40 11.974 -8.851 -6.571 155 H THR 41 H THR 41 14.711 -6.716 -6.763 156 HA THR 41 HA THR 41 14.708 -7.983 -9.424 157 HB THR 41 HB THR 41 13.435 -5.328 -8.730 158 HG1 THR 41 1HG THR 41 11.478 -6.572 -9.251 159 1HG2 THR 41 1HG2 THR 41 14.280 -5.427 -11.022 160 2HG2 THR 41 2HG2 THR 41 12.517 -5.452 -11.004 161 3HG2 THR 41 3HG2 THR 41 13.417 -6.942 -11.284 162 H THR 42 H THR 42 15.642 -5.116 -7.553 163 HA THR 42 HA THR 42 18.015 -4.871 -9.267 164 HB THR 42 HB THR 42 16.680 -3.118 -10.095 165 HG1 THR 42 1HG THR 42 17.883 -1.434 -8.315 166 1HG2 THR 42 1HG2 THR 42 15.475 -1.523 -8.710 167 2HG2 THR 42 2HG2 THR 42 16.069 -2.310 -7.249 168 3HG2 THR 42 3HG2 THR 42 14.963 -3.165 -8.323 169 H ALA 43 H ALA 43 19.233 -5.883 -7.642 170 HA ALA 43 HA ALA 43 20.369 -4.135 -5.734 171 1HB ALA 43 1HB ALA 43 18.618 -6.303 -4.577 172 2HB ALA 43 2HB ALA 43 18.311 -4.569 -4.504 173 3HB ALA 43 3HB ALA 43 19.704 -5.254 -3.668 174 HA PRO 44 HA PRO 44 22.263 -8.630 -5.278 175 1HB PRO 44 2HB PRO 44 21.093 -9.943 -7.661 176 2HB PRO 44 1HB PRO 44 21.366 -10.589 -6.040 177 1HG PRO 44 2HG PRO 44 18.909 -9.992 -6.895 178 2HG PRO 44 1HG PRO 44 19.395 -9.705 -5.213 179 1HD PRO 44 2HD PRO 44 19.123 -7.757 -7.469 180 2HD PRO 44 1HD PRO 44 18.679 -7.572 -5.761 181 1HN NH2 45 1H NH2 45 23.993 -7.308 -5.938 182 2HN NH2 45 2H NH2 45 24.616 -7.345 -7.549 Start of MODEL 8 1 1H ACE 18 1HA ACE 18 -19.759 2.496 1.161 2 2H ACE 18 2HA ACE 18 -18.971 3.495 0.000 3 3H ACE 18 3HA ACE 18 -18.109 2.949 1.388 4 H LYS 19 H LYS 19 -17.123 2.506 -1.219 5 HA LYS 19 HA LYS 19 -16.628 -0.280 -1.190 6 1HB LYS 19 2HB LYS 19 -18.851 -0.446 -2.159 7 2HB LYS 19 1HB LYS 19 -18.438 0.741 -3.388 8 1HG LYS 19 2HG LYS 19 -18.403 -1.485 -4.323 9 2HG LYS 19 1HG LYS 19 -16.775 -0.806 -4.313 10 1HD LYS 19 2HD LYS 19 -16.578 -3.058 -3.590 11 2HD LYS 19 1HD LYS 19 -16.392 -2.051 -2.154 12 1HE LYS 19 2HE LYS 19 -17.823 -3.964 -1.690 13 2HE LYS 19 1HE LYS 19 -18.731 -2.457 -1.564 14 1HZ LYS 19 1HZ LYS 19 -19.982 -4.145 -2.750 15 2HZ LYS 19 2HZ LYS 19 -18.748 -4.298 -3.896 16 3HZ LYS 19 3HZ LYS 19 -19.618 -2.853 -3.779 17 H ALA 20 H ALA 20 -16.548 2.775 -2.901 18 HA ALA 20 HA ALA 20 -14.238 1.937 -4.473 19 1HB ALA 20 1HB ALA 20 -15.727 4.561 -4.458 20 2HB ALA 20 2HB ALA 20 -15.987 3.231 -5.586 21 3HB ALA 20 3HB ALA 20 -14.452 4.098 -5.585 22 H ALA 21 H ALA 21 -14.629 2.878 -1.406 23 HA ALA 21 HA ALA 21 -11.971 4.104 -1.319 24 1HB ALA 21 1HB ALA 21 -12.699 5.813 0.257 25 2HB ALA 21 2HB ALA 21 -14.363 5.243 0.123 26 3HB ALA 21 3HB ALA 21 -13.560 5.961 -1.275 27 H VAL 22 H VAL 22 -13.791 1.623 -0.387 28 HA VAL 22 HA VAL 22 -12.476 1.425 2.244 29 HB VAL 22 HB VAL 22 -14.962 1.645 2.387 30 1HG1 VAL 22 1HG1 VAL 22 -15.538 0.441 0.343 31 2HG1 VAL 22 2HG1 VAL 22 -16.358 -0.245 1.746 32 3HG1 VAL 22 3HG1 VAL 22 -14.952 -1.062 1.059 33 1HG2 VAL 22 1HG2 VAL 22 -13.825 -0.980 3.344 34 2HG2 VAL 22 2HG2 VAL 22 -15.261 -0.180 3.983 35 3HG2 VAL 22 3HG2 VAL 22 -13.676 0.573 4.165 36 H SER 23 H SER 23 -12.855 0.088 -0.853 37 HA SER 23 HA SER 23 -11.577 -2.418 0.033 38 1HB SER 23 2HB SER 23 -12.581 -3.555 -1.846 39 2HB SER 23 1HB SER 23 -13.855 -2.703 -0.972 40 HG SER 23 HG SER 23 -13.109 -2.440 -3.530 41 H HIS 24 H HIS 24 -10.999 0.463 -1.438 42 HA HIS 24 HA HIS 24 -9.099 -0.592 -3.394 43 1HB HIS 24 2HB HIS 24 -10.249 2.142 -2.892 44 2HB HIS 24 1HB HIS 24 -8.830 1.921 -3.911 45 HD1 HIS 24 1HD HIS 24 -9.345 1.559 -6.329 46 HD2 HIS 24 2HD HIS 24 -12.515 0.489 -3.866 47 HE1 HIS 24 1HE HIS 24 -11.245 0.897 -7.863 48 H TRP 25 H TRP 25 -8.915 -0.340 -0.271 49 HA TRP 25 HA TRP 25 -6.336 1.063 -0.198 50 1HB TRP 25 2HB TRP 25 -6.609 1.150 2.237 51 2HB TRP 25 1HB TRP 25 -7.982 1.878 1.419 52 HD1 TRP 25 HD TRP 25 -8.627 -1.676 1.132 53 HE1 TRP 25 1HE TRP 25 -10.159 -2.517 3.023 54 HE3 TRP 25 3HE TRP 25 -8.263 2.314 4.301 55 HZ2 TRP 25 2HZ TRP 25 -11.094 -1.604 5.525 56 HZ3 TRP 25 3HZ TRP 25 -9.507 2.256 6.418 57 HH2 TRP 25 HH TRP 25 -10.895 0.338 7.019 58 H GLN 26 H GLN 26 -7.531 -1.961 -0.580 59 HA GLN 26 HA GLN 26 -5.578 -3.360 1.057 60 1HB GLN 26 2HB GLN 26 -7.915 -4.213 0.717 61 2HB GLN 26 1HB GLN 26 -7.511 -4.497 -0.970 62 1HG GLN 26 2HG GLN 26 -7.328 -6.560 0.200 63 2HG GLN 26 1HG GLN 26 -5.703 -6.024 -0.224 64 1HE2 GLN 26 1HE2 GLN 26 -4.309 -5.332 1.400 65 2HE2 GLN 26 2HE2 GLN 26 -4.606 -5.661 3.069 66 H GLN 27 H GLN 27 -6.002 -2.270 -2.200 67 HA GLN 27 HA GLN 27 -3.875 -3.944 -3.242 68 1HB GLN 27 2HB GLN 27 -4.334 -2.824 -5.387 69 2HB GLN 27 1HB GLN 27 -5.787 -3.515 -4.678 70 1HG GLN 27 2HG GLN 27 -6.475 -1.445 -5.458 71 2HG GLN 27 1HG GLN 27 -6.211 -1.175 -3.736 72 1HE2 GLN 27 1HE2 GLN 27 -5.707 0.931 -3.742 73 2HE2 GLN 27 2HE2 GLN 27 -4.339 1.601 -4.549 74 H GLN 28 H GLN 28 -3.679 -1.585 -1.212 75 HA GLN 28 HA GLN 28 -1.288 -0.415 -2.468 76 1HB GLN 28 2HB GLN 28 -1.755 1.724 -1.431 77 2HB GLN 28 1HB GLN 28 -3.129 1.243 -2.417 78 1HG GLN 28 2HG GLN 28 -4.368 0.589 -0.468 79 2HG GLN 28 1HG GLN 28 -2.969 0.875 0.565 80 1HE2 GLN 28 1HE2 GLN 28 -5.525 2.332 -1.276 81 2HE2 GLN 28 2HE2 GLN 28 -5.350 3.930 -0.642 82 H SER 29 H SER 29 -2.711 -2.013 0.157 83 HA SER 29 HA SER 29 -0.723 -1.228 2.107 84 1HB SER 29 2HB SER 29 -3.015 -1.680 2.843 85 2HB SER 29 1HB SER 29 -2.895 -3.333 2.239 86 HG SER 29 HG SER 29 -2.268 -2.504 4.622 87 H TYR 30 H TYR 30 -0.998 -3.571 -0.352 88 HA TYR 30 HA TYR 30 0.825 -5.439 0.930 89 1HB TYR 30 2HB TYR 30 0.338 -6.942 -0.776 90 2HB TYR 30 1HB TYR 30 -1.169 -6.047 -0.629 91 HD1 TYR 30 1HD TYR 30 -1.640 -4.199 -2.302 92 HD2 TYR 30 2HD TYR 30 1.518 -7.005 -2.805 93 HE1 TYR 30 1HE TYR 30 -1.543 -3.655 -4.699 94 HE2 TYR 30 2HE TYR 30 1.624 -6.467 -5.201 95 HH TYR 30 HH TYR 30 0.223 -5.532 -6.941 96 H LEU 31 H LEU 31 1.147 -2.575 -0.641 97 HA LEU 31 HA LEU 31 3.430 -3.190 -2.282 98 1HB LEU 31 2HB LEU 31 2.336 -0.533 -1.351 99 2HB LEU 31 1HB LEU 31 3.602 -0.739 -2.545 100 HG LEU 31 HG LEU 31 0.767 -1.730 -2.860 101 1HD1 LEU 31 1HD1 LEU 31 0.846 0.697 -2.858 102 2HD1 LEU 31 2HD1 LEU 31 0.535 0.089 -4.483 103 3HD1 LEU 31 3HD1 LEU 31 2.143 0.672 -4.053 104 1HD2 LEU 31 1HD2 LEU 31 2.383 -3.067 -4.093 105 2HD2 LEU 31 2HD2 LEU 31 3.070 -1.608 -4.805 106 3HD2 LEU 31 3HD2 LEU 31 1.418 -2.085 -5.195 107 H ASP 32 H ASP 32 2.953 -2.888 0.987 108 HA ASP 32 HA ASP 32 5.818 -2.439 1.430 109 1HB ASP 32 2HB ASP 32 4.746 -0.324 1.964 110 2HB ASP 32 1HB ASP 32 3.575 -1.142 2.993 111 H SEP 33 H SEP 33 6.254 -4.559 1.879 112 HA SEP 33 HA SEP 33 5.223 -5.552 4.422 113 1HB SEP 33 1HB SEP 33 4.993 -7.026 1.800 114 2HB SEP 33 2HB SEP 33 4.937 -7.852 3.357 115 H GLY 34 H GLY 34 7.836 -4.670 2.910 116 1HA GLY 34 2HA GLY 34 9.694 -5.895 4.486 117 2HA GLY 34 1HA GLY 34 9.511 -6.999 3.133 118 H ILE 35 H ILE 35 9.068 -4.987 1.135 119 HA ILE 35 HA ILE 35 10.256 -3.760 -0.369 120 HB ILE 35 HB ILE 35 11.884 -2.672 1.916 121 1HG1 ILE 35 2HG1 ILE 35 9.533 -2.651 2.624 122 2HG1 ILE 35 1HG1 ILE 35 10.111 -1.019 2.304 123 1HG2 ILE 35 1HG2 ILE 35 12.548 -1.953 -0.299 124 2HG2 ILE 35 2HG2 ILE 35 11.802 -0.609 0.565 125 3HG2 ILE 35 3HG2 ILE 35 10.890 -1.478 -0.670 126 1HD1 ILE 35 1HD1 ILE 35 8.388 -2.689 0.486 127 2HD1 ILE 35 2HD1 ILE 35 8.996 -1.074 0.120 128 3HD1 ILE 35 3HD1 ILE 35 7.870 -1.310 1.456 129 H HIS 36 H HIS 36 11.176 -6.408 0.341 130 HA HIS 36 HA HIS 36 12.859 -7.829 -0.212 131 1HB HIS 36 2HB HIS 36 14.226 -5.380 -1.347 132 2HB HIS 36 1HB HIS 36 14.689 -7.051 -1.645 133 HD1 HIS 36 1HD HIS 36 12.475 -8.493 -2.724 134 HD2 HIS 36 2HD HIS 36 12.738 -4.391 -3.322 135 HE1 HIS 36 1HE HIS 36 11.011 -7.970 -4.719 136 H SEP 37 H SEP 37 13.130 -5.419 2.007 137 HA SEP 37 HA SEP 37 14.469 -5.019 3.801 138 1HB SEP 37 1HB SEP 37 14.093 -7.732 3.665 139 2HB SEP 37 2HB SEP 37 15.849 -7.612 3.733 140 H GLY 38 H GLY 38 15.536 -4.638 1.007 141 1HA GLY 38 2HA GLY 38 18.380 -4.462 1.780 142 2HA GLY 38 1HA GLY 38 17.912 -5.031 0.185 143 H ALA 39 H ALA 39 15.724 -2.726 1.087 144 HA ALA 39 HA ALA 39 17.249 -0.613 -0.292 145 1HB ALA 39 1HB ALA 39 14.260 -1.024 -0.278 146 2HB ALA 39 2HB ALA 39 15.349 -1.463 -1.595 147 3HB ALA 39 3HB ALA 39 15.140 0.231 -1.151 148 H THR 40 H THR 40 16.710 -1.392 2.669 149 HA THR 40 HA THR 40 16.367 1.362 3.568 150 HB THR 40 HB THR 40 14.783 0.692 5.357 151 HG1 THR 40 1HG THR 40 13.632 -1.398 4.727 152 1HG2 THR 40 1HG2 THR 40 13.782 0.142 2.561 153 2HG2 THR 40 2HG2 THR 40 13.944 1.734 3.303 154 3HG2 THR 40 3HG2 THR 40 12.785 0.573 3.951 155 H THR 41 H THR 41 18.509 -0.728 3.435 156 HA THR 41 HA THR 41 19.019 -1.286 6.250 157 HB THR 41 HB THR 41 21.016 -2.521 5.404 158 HG1 THR 41 1HG THR 41 20.856 -2.911 3.016 159 1HG2 THR 41 1HG2 THR 41 18.378 -3.290 4.149 160 2HG2 THR 41 2HG2 THR 41 18.902 -3.689 5.785 161 3HG2 THR 41 3HG2 THR 41 19.752 -4.369 4.398 162 H THR 42 H THR 42 20.129 0.766 3.666 163 HA THR 42 HA THR 42 21.788 2.237 5.577 164 HB THR 42 HB THR 42 22.867 1.694 2.820 165 HG1 THR 42 1HG THR 42 22.934 0.043 5.096 166 1HG2 THR 42 1HG2 THR 42 24.182 2.447 5.435 167 2HG2 THR 42 2HG2 THR 42 23.834 3.549 4.103 168 3HG2 THR 42 3HG2 THR 42 25.002 2.245 3.886 169 H ALA 43 H ALA 43 19.196 2.694 4.342 170 HA ALA 43 HA ALA 43 17.990 4.337 3.332 171 1HB ALA 43 1HB ALA 43 20.475 5.985 3.796 172 2HB ALA 43 2HB ALA 43 19.193 5.713 4.975 173 3HB ALA 43 3HB ALA 43 18.851 6.600 3.491 174 HA PRO 44 HA PRO 44 20.529 3.689 -0.644 175 1HB PRO 44 2HB PRO 44 18.405 1.774 -1.344 176 2HB PRO 44 1HB PRO 44 20.158 1.577 -1.412 177 1HG PRO 44 2HG PRO 44 18.674 0.304 0.426 178 2HG PRO 44 1HG PRO 44 20.300 0.906 0.795 179 1HD PRO 44 2HD PRO 44 17.638 2.115 1.461 180 2HD PRO 44 1HD PRO 44 19.081 1.942 2.481 181 1HN NH2 45 1H NH2 45 19.836 5.777 -1.200 182 2HN NH2 45 2H NH2 45 18.361 6.065 -2.052 Start of MODEL 9 1 1H ACE 18 1HA ACE 18 -15.359 7.778 0.561 2 2H ACE 18 2HA ACE 18 -15.638 6.627 1.813 3 3H ACE 18 3HA ACE 18 -16.939 7.121 0.797 4 H LYS 19 H LYS 19 -13.651 6.319 -0.238 5 HA LYS 19 HA LYS 19 -14.159 3.676 -1.102 6 1HB LYS 19 2HB LYS 19 -14.114 4.086 -3.553 7 2HB LYS 19 1HB LYS 19 -15.573 4.686 -2.777 8 1HG LYS 19 2HG LYS 19 -14.741 6.947 -2.859 9 2HG LYS 19 1HG LYS 19 -13.196 6.389 -3.504 10 1HD LYS 19 2HD LYS 19 -14.559 7.270 -5.298 11 2HD LYS 19 1HD LYS 19 -14.374 5.527 -5.496 12 1HE LYS 19 2HE LYS 19 -16.587 5.180 -4.513 13 2HE LYS 19 1HE LYS 19 -16.769 6.920 -4.299 14 1HZ LYS 19 1HZ LYS 19 -16.482 5.509 -6.897 15 2HZ LYS 19 2HZ LYS 19 -16.630 7.183 -6.704 16 3HZ LYS 19 3HZ LYS 19 -17.913 6.166 -6.276 17 H ALA 20 H ALA 20 -12.318 6.641 -1.491 18 HA ALA 20 HA ALA 20 -9.953 5.219 -2.382 19 1HB ALA 20 1HB ALA 20 -10.312 8.138 -1.715 20 2HB ALA 20 2HB ALA 20 -10.493 7.422 -3.316 21 3HB ALA 20 3HB ALA 20 -8.919 7.414 -2.520 22 H ALA 21 H ALA 21 -11.382 5.534 0.526 23 HA ALA 21 HA ALA 21 -8.800 5.385 1.932 24 1HB ALA 21 1HB ALA 21 -11.243 6.828 2.950 25 2HB ALA 21 2HB ALA 21 -9.781 7.594 2.328 26 3HB ALA 21 3HB ALA 21 -9.714 6.635 3.806 27 H VAL 22 H VAL 22 -11.429 3.709 1.065 28 HA VAL 22 HA VAL 22 -11.328 2.050 3.490 29 HB VAL 22 HB VAL 22 -13.445 3.383 3.339 30 1HG1 VAL 22 1HG1 VAL 22 -15.137 2.707 1.714 31 2HG1 VAL 22 2HG1 VAL 22 -13.974 1.623 0.950 32 3HG1 VAL 22 3HG1 VAL 22 -13.708 3.367 0.919 33 1HG2 VAL 22 1HG2 VAL 22 -13.315 1.300 4.616 34 2HG2 VAL 22 2HG2 VAL 22 -13.755 0.387 3.173 35 3HG2 VAL 22 3HG2 VAL 22 -14.909 1.511 3.891 36 H SER 23 H SER 23 -11.043 2.245 0.125 37 HA SER 23 HA SER 23 -10.948 -0.685 -0.047 38 1HB SER 23 2HB SER 23 -12.242 1.146 -2.076 39 2HB SER 23 1HB SER 23 -11.974 -0.582 -2.301 40 HG SER 23 HG SER 23 -13.224 -0.709 -0.203 41 H HIS 24 H HIS 24 -9.369 2.197 -0.427 42 HA HIS 24 HA HIS 24 -7.658 1.208 -2.596 43 1HB HIS 24 2HB HIS 24 -8.260 3.919 -1.512 44 2HB HIS 24 1HB HIS 24 -6.679 3.646 -2.238 45 HD1 HIS 24 1HD HIS 24 -6.663 4.307 -4.634 46 HD2 HIS 24 2HD HIS 24 -10.364 2.836 -3.450 47 HE1 HIS 24 1HE HIS 24 -8.155 4.415 -6.672 48 H TRP 25 H TRP 25 -7.775 0.898 0.618 49 HA TRP 25 HA TRP 25 -4.927 1.361 1.096 50 1HB TRP 25 2HB TRP 25 -5.491 0.791 3.470 51 2HB TRP 25 1HB TRP 25 -6.342 2.196 2.844 52 HD1 TRP 25 HD TRP 25 -7.947 -0.912 1.590 53 HE1 TRP 25 1HE TRP 25 -10.082 -1.410 2.942 54 HE3 TRP 25 3HE TRP 25 -7.231 2.349 5.453 55 HZ2 TRP 25 2HZ TRP 25 -11.295 -0.539 5.343 56 HZ3 TRP 25 3HZ TRP 25 -8.916 2.456 7.237 57 HH2 TRP 25 HH TRP 25 -10.908 1.042 7.185 58 H GLN 26 H GLN 26 -6.602 -0.995 -0.288 59 HA GLN 26 HA GLN 26 -5.268 -3.217 1.075 60 1HB GLN 26 2HB GLN 26 -7.465 -3.131 -0.992 61 2HB GLN 26 1HB GLN 26 -6.718 -4.619 -0.435 62 1HG GLN 26 2HG GLN 26 -7.849 -4.619 1.494 63 2HG GLN 26 1HG GLN 26 -7.684 -2.877 1.707 64 1HE2 GLN 26 1HE2 GLN 26 -8.821 -2.224 -0.866 65 2HE2 GLN 26 2HE2 GLN 26 -10.520 -2.517 -0.746 66 H GLN 27 H GLN 27 -5.527 -1.645 -2.073 67 HA GLN 27 HA GLN 27 -3.650 -3.466 -3.289 68 1HB GLN 27 2HB GLN 27 -3.850 -1.946 -5.269 69 2HB GLN 27 1HB GLN 27 -5.366 -2.645 -4.725 70 1HG GLN 27 2HG GLN 27 -5.865 -0.427 -5.235 71 2HG GLN 27 1HG GLN 27 -5.751 -0.466 -3.480 72 1HE2 GLN 27 1HE2 GLN 27 -4.072 0.595 -2.460 73 2HE2 GLN 27 2HE2 GLN 27 -3.043 1.715 -3.280 74 H GLN 28 H GLN 28 -2.932 -1.634 -0.970 75 HA GLN 28 HA GLN 28 -0.382 -0.794 -2.105 76 1HB GLN 28 2HB GLN 28 -0.523 1.370 -0.809 77 2HB GLN 28 1HB GLN 28 -1.550 1.260 -2.230 78 1HG GLN 28 2HG GLN 28 -3.038 2.143 -0.775 79 2HG GLN 28 1HG GLN 28 -3.317 0.432 -0.451 80 1HE2 GLN 28 1HE2 GLN 28 -2.639 -0.446 1.479 81 2HE2 GLN 28 2HE2 GLN 28 -2.139 0.521 2.821 82 H SER 29 H SER 29 -2.174 -2.200 0.368 83 HA SER 29 HA SER 29 -0.176 -1.801 2.437 84 1HB SER 29 2HB SER 29 -2.813 -3.245 2.325 85 2HB SER 29 1HB SER 29 -1.699 -3.498 3.669 86 HG SER 29 HG SER 29 -3.035 -1.839 4.252 87 H TYR 30 H TYR 30 -0.725 -3.968 -0.127 88 HA TYR 30 HA TYR 30 0.799 -6.115 1.148 89 1HB TYR 30 2HB TYR 30 0.057 -7.545 -0.571 90 2HB TYR 30 1HB TYR 30 -1.333 -6.527 -0.213 91 HD1 TYR 30 1HD TYR 30 0.885 -7.702 -2.746 92 HD2 TYR 30 2HD TYR 30 -1.741 -4.508 -1.749 93 HE1 TYR 30 1HE TYR 30 0.752 -7.080 -5.119 94 HE2 TYR 30 2HE TYR 30 -1.882 -3.876 -4.122 95 HH TYR 30 HH TYR 30 -0.791 -5.877 -6.625 96 H LEU 31 H LEU 31 1.350 -3.403 -0.709 97 HA LEU 31 HA LEU 31 3.607 -4.510 -2.180 98 1HB LEU 31 2HB LEU 31 2.419 -1.740 -2.088 99 2HB LEU 31 1HB LEU 31 3.828 -2.164 -3.040 100 HG LEU 31 HG LEU 31 1.119 -3.444 -3.397 101 1HD1 LEU 31 1HD1 LEU 31 0.940 -2.043 -5.410 102 2HD1 LEU 31 2HD1 LEU 31 2.409 -1.193 -4.931 103 3HD1 LEU 31 3HD1 LEU 31 0.962 -1.088 -3.927 104 1HD2 LEU 31 1HD2 LEU 31 2.990 -4.815 -4.147 105 2HD2 LEU 31 2HD2 LEU 31 3.608 -3.468 -5.102 106 3HD2 LEU 31 3HD2 LEU 31 2.064 -4.210 -5.520 107 H ASP 32 H ASP 32 3.146 -3.597 0.895 108 HA ASP 32 HA ASP 32 5.905 -2.603 1.163 109 1HB ASP 32 2HB ASP 32 4.140 -0.863 1.637 110 2HB ASP 32 1HB ASP 32 3.613 -1.860 2.989 111 H SEP 33 H SEP 33 4.787 -5.330 1.253 112 HA SEP 33 HA SEP 33 4.642 -6.230 3.933 113 1HB SEP 33 1HB SEP 33 4.965 -8.493 2.950 114 2HB SEP 33 2HB SEP 33 3.705 -7.566 2.139 115 H GLY 34 H GLY 34 7.303 -5.918 1.632 116 1HA GLY 34 2HA GLY 34 9.284 -5.572 3.539 117 2HA GLY 34 1HA GLY 34 9.222 -7.298 3.215 118 H ILE 35 H ILE 35 8.761 -4.573 0.988 119 HA ILE 35 HA ILE 35 11.208 -5.404 -0.418 120 HB ILE 35 HB ILE 35 10.023 -4.804 -2.568 121 1HG1 ILE 35 2HG1 ILE 35 7.538 -5.195 -0.891 122 2HG1 ILE 35 1HG1 ILE 35 8.128 -3.619 -1.408 123 1HG2 ILE 35 1HG2 ILE 35 10.521 -7.102 -1.890 124 2HG2 ILE 35 2HG2 ILE 35 9.004 -7.002 -2.786 125 3HG2 ILE 35 3HG2 ILE 35 8.982 -7.179 -1.032 126 1HD1 ILE 35 1HD1 ILE 35 7.823 -4.243 -3.728 127 2HD1 ILE 35 2HD1 ILE 35 6.321 -4.447 -2.826 128 3HD1 ILE 35 3HD1 ILE 35 7.297 -5.855 -3.242 129 H HIS 36 H HIS 36 10.118 -3.099 1.382 130 HA HIS 36 HA HIS 36 10.548 -0.886 1.666 131 1HB HIS 36 2HB HIS 36 12.469 -1.191 -0.649 132 2HB HIS 36 1HB HIS 36 12.501 0.051 0.598 133 HD1 HIS 36 1HD HIS 36 13.920 -0.452 2.621 134 HD2 HIS 36 2HD HIS 36 13.049 -3.847 0.385 135 HE1 HIS 36 1HE HIS 36 15.274 -2.336 3.632 136 H SEP 37 H SEP 37 8.880 -2.049 -0.807 137 HA SEP 37 HA SEP 37 7.513 -1.209 -2.421 138 1HB SEP 37 1HB SEP 37 6.887 0.147 -0.296 139 2HB SEP 37 2HB SEP 37 7.713 1.482 -1.097 140 H GLY 38 H GLY 38 10.512 -0.886 -2.667 141 1HA GLY 38 2HA GLY 38 10.533 1.341 -4.606 142 2HA GLY 38 1HA GLY 38 11.952 0.757 -3.750 143 H ALA 39 H ALA 39 9.825 -1.674 -4.848 144 HA ALA 39 HA ALA 39 11.795 -2.531 -6.809 145 1HB ALA 39 1HB ALA 39 10.530 -4.621 -6.864 146 2HB ALA 39 2HB ALA 39 9.301 -3.909 -5.818 147 3HB ALA 39 3HB ALA 39 10.937 -4.164 -5.210 148 H THR 40 H THR 40 9.537 -0.337 -7.025 149 HA THR 40 HA THR 40 8.347 -1.286 -9.533 150 HB THR 40 HB THR 40 7.577 1.144 -7.910 151 HG1 THR 40 1HG THR 40 7.207 -1.216 -7.130 152 1HG2 THR 40 1HG2 THR 40 5.538 1.104 -9.275 153 2HG2 THR 40 2HG2 THR 40 6.177 -0.262 -10.190 154 3HG2 THR 40 3HG2 THR 40 6.975 1.308 -10.277 155 H THR 41 H THR 41 10.320 1.247 -8.145 156 HA THR 41 HA THR 41 11.580 1.830 -10.621 157 HB THR 41 HB THR 41 9.563 3.059 -11.132 158 HG1 THR 41 1HG THR 41 10.883 4.506 -11.908 159 1HG2 THR 41 1HG2 THR 41 8.846 4.956 -9.676 160 2HG2 THR 41 2HG2 THR 41 9.976 4.379 -8.452 161 3HG2 THR 41 3HG2 THR 41 8.620 3.367 -8.947 162 H THR 42 H THR 42 12.083 1.198 -7.783 163 HA THR 42 HA THR 42 13.655 1.649 -6.205 164 HB THR 42 HB THR 42 14.693 3.923 -7.888 165 HG1 THR 42 1HG THR 42 14.328 1.853 -9.095 166 1HG2 THR 42 1HG2 THR 42 16.038 1.913 -6.076 167 2HG2 THR 42 2HG2 THR 42 15.713 3.603 -5.691 168 3HG2 THR 42 3HG2 THR 42 16.854 3.195 -6.972 169 H ALA 43 H ALA 43 11.109 3.408 -6.824 170 HA ALA 43 HA ALA 43 10.030 5.214 -5.925 171 1HB ALA 43 1HB ALA 43 10.065 3.695 -4.024 172 2HB ALA 43 2HB ALA 43 10.185 5.371 -3.488 173 3HB ALA 43 3HB ALA 43 11.622 4.350 -3.515 174 HA PRO 44 HA PRO 44 13.645 8.103 -6.559 175 1HB PRO 44 2HB PRO 44 11.607 9.487 -8.195 176 2HB PRO 44 1HB PRO 44 13.269 9.051 -8.602 177 1HG PRO 44 2HG PRO 44 11.192 7.750 -9.670 178 2HG PRO 44 1HG PRO 44 12.689 6.902 -9.237 179 1HD PRO 44 2HD PRO 44 10.077 7.010 -7.773 180 2HD PRO 44 1HD PRO 44 11.168 5.632 -8.032 181 1HN NH2 45 1H NH2 45 13.498 8.850 -4.430 182 2HN NH2 45 2H NH2 45 12.453 10.144 -3.965 Start of MODEL 10 1 1H ACE 18 1HA ACE 18 -19.570 -1.172 0.665 2 2H ACE 18 2HA ACE 18 -18.532 0.159 0.324 3 3H ACE 18 3HA ACE 18 -18.247 -0.816 1.716 4 H LYS 19 H LYS 19 -17.314 -0.305 -1.462 5 HA LYS 19 HA LYS 19 -15.777 -2.785 -1.518 6 1HB LYS 19 2HB LYS 19 -17.630 -1.893 -3.729 7 2HB LYS 19 1HB LYS 19 -16.358 -3.085 -3.956 8 1HG LYS 19 2HG LYS 19 -17.409 -4.535 -2.302 9 2HG LYS 19 1HG LYS 19 -18.673 -3.333 -2.045 10 1HD LYS 19 2HD LYS 19 -18.099 -4.616 -4.711 11 2HD LYS 19 1HD LYS 19 -19.304 -5.222 -3.573 12 1HE LYS 19 2HE LYS 19 -19.272 -2.464 -4.799 13 2HE LYS 19 1HE LYS 19 -20.305 -3.800 -5.309 14 1HZ LYS 19 1HZ LYS 19 -21.332 -3.796 -3.125 15 2HZ LYS 19 2HZ LYS 19 -21.475 -2.272 -3.843 16 3HZ LYS 19 3HZ LYS 19 -20.331 -2.528 -2.624 17 H ALA 20 H ALA 20 -16.496 0.030 -3.603 18 HA ALA 20 HA ALA 20 -13.820 0.202 -4.562 19 1HB ALA 20 1HB ALA 20 -14.532 2.275 -5.622 20 2HB ALA 20 2HB ALA 20 -16.016 2.268 -4.670 21 3HB ALA 20 3HB ALA 20 -15.730 1.005 -5.868 22 H ALA 21 H ALA 21 -15.317 1.187 -1.693 23 HA ALA 21 HA ALA 21 -13.104 3.048 -1.111 24 1HB ALA 21 1HB ALA 21 -15.278 4.173 -1.160 25 2HB ALA 21 2HB ALA 21 -14.582 4.184 0.460 26 3HB ALA 21 3HB ALA 21 -15.882 3.059 0.066 27 H VAL 22 H VAL 22 -13.536 0.033 -0.742 28 HA VAL 22 HA VAL 22 -12.591 -0.034 2.033 29 HB VAL 22 HB VAL 22 -14.592 -2.028 0.962 30 1HG1 VAL 22 1HG1 VAL 22 -13.134 -2.960 2.648 31 2HG1 VAL 22 2HG1 VAL 22 -14.745 -2.721 3.325 32 3HG1 VAL 22 3HG1 VAL 22 -13.447 -1.592 3.717 33 1HG2 VAL 22 1HG2 VAL 22 -15.678 0.124 1.216 34 2HG2 VAL 22 2HG2 VAL 22 -15.030 0.285 2.848 35 3HG2 VAL 22 3HG2 VAL 22 -16.209 -0.976 2.488 36 H SER 23 H SER 23 -12.376 -1.092 -1.200 37 HA SER 23 HA SER 23 -10.441 -3.179 -0.435 38 1HB SER 23 2HB SER 23 -10.875 -4.273 -2.541 39 2HB SER 23 1HB SER 23 -12.423 -3.957 -1.757 40 HG SER 23 HG SER 23 -11.873 -3.327 -4.154 41 H HIS 24 H HIS 24 -10.435 -0.077 -1.213 42 HA HIS 24 HA HIS 24 -8.256 -0.226 -3.170 43 1HB HIS 24 2HB HIS 24 -8.616 2.105 -3.585 44 2HB HIS 24 1HB HIS 24 -10.197 1.331 -3.557 45 HD1 HIS 24 1HD HIS 24 -9.025 4.401 -2.675 46 HD2 HIS 24 2HD HIS 24 -10.906 1.450 -0.438 47 HE1 HIS 24 1HE HIS 24 -10.047 5.567 -0.678 48 H TRP 25 H TRP 25 -8.418 -0.533 -0.007 49 HA TRP 25 HA TRP 25 -6.152 1.249 0.571 50 1HB TRP 25 2HB TRP 25 -6.718 1.009 2.930 51 2HB TRP 25 1HB TRP 25 -8.115 1.561 2.019 52 HD1 TRP 25 HD TRP 25 -8.003 -2.014 1.346 53 HE1 TRP 25 1HE TRP 25 -9.538 -3.317 2.949 54 HE3 TRP 25 3HE TRP 25 -8.800 1.626 4.840 55 HZ2 TRP 25 2HZ TRP 25 -10.914 -2.858 5.374 56 HZ3 TRP 25 3HZ TRP 25 -10.237 1.117 6.766 57 HH2 TRP 25 HH TRP 25 -11.275 -1.078 7.029 58 H GLN 26 H GLN 26 -6.853 -1.893 -0.193 59 HA GLN 26 HA GLN 26 -4.622 -2.997 1.361 60 1HB GLN 26 2HB GLN 26 -6.619 -4.288 1.606 61 2HB GLN 26 1HB GLN 26 -6.898 -4.304 -0.130 62 1HG GLN 26 2HG GLN 26 -4.336 -5.458 0.667 63 2HG GLN 26 1HG GLN 26 -5.741 -6.307 1.310 64 1HE2 GLN 26 1HE2 GLN 26 -5.855 -4.565 -1.700 65 2HE2 GLN 26 2HE2 GLN 26 -5.962 -5.948 -2.728 66 H GLN 27 H GLN 27 -5.657 -2.169 -1.830 67 HA GLN 27 HA GLN 27 -3.607 -3.669 -3.188 68 1HB GLN 27 2HB GLN 27 -4.403 -2.499 -5.197 69 2HB GLN 27 1HB GLN 27 -5.735 -3.210 -4.296 70 1HG GLN 27 2HG GLN 27 -6.036 -0.914 -3.242 71 2HG GLN 27 1HG GLN 27 -4.956 -0.324 -4.504 72 1HE2 GLN 27 1HE2 GLN 27 -7.251 -2.930 -4.923 73 2HE2 GLN 27 2HE2 GLN 27 -8.294 -2.094 -6.017 74 H GLN 28 H GLN 28 -3.176 -1.387 -1.119 75 HA GLN 28 HA GLN 28 -0.885 -0.247 -2.519 76 1HB GLN 28 2HB GLN 28 -1.416 2.018 -1.633 77 2HB GLN 28 1HB GLN 28 -2.574 1.449 -2.829 78 1HG GLN 28 2HG GLN 28 -4.110 0.822 -1.019 79 2HG GLN 28 1HG GLN 28 -2.955 1.445 0.158 80 1HE2 GLN 28 1HE2 GLN 28 -4.436 2.953 0.930 81 2HE2 GLN 28 2HE2 GLN 28 -4.857 4.368 0.033 82 H SER 29 H SER 29 -2.124 -1.827 0.054 83 HA SER 29 HA SER 29 -0.205 -0.720 1.983 84 1HB SER 29 2HB SER 29 -2.513 -0.872 2.782 85 2HB SER 29 1HB SER 29 -2.543 -2.596 2.410 86 HG SER 29 HG SER 29 -2.101 -2.222 4.615 87 H TYR 30 H TYR 30 -0.486 -3.200 -0.236 88 HA TYR 30 HA TYR 30 1.066 -5.110 1.332 89 1HB TYR 30 2HB TYR 30 0.605 -6.711 -0.353 90 2HB TYR 30 1HB TYR 30 -0.889 -5.808 -0.135 91 HD1 TYR 30 1HD TYR 30 1.525 -6.954 -2.478 92 HD2 TYR 30 2HD TYR 30 -1.323 -3.868 -1.794 93 HE1 TYR 30 1HE TYR 30 1.487 -6.466 -4.886 94 HE2 TYR 30 2HE TYR 30 -1.372 -3.373 -4.203 95 HH TYR 30 HH TYR 30 -0.075 -5.433 -6.531 96 H LEU 31 H LEU 31 1.577 -2.563 -0.792 97 HA LEU 31 HA LEU 31 4.021 -3.616 -1.940 98 1HB LEU 31 2HB LEU 31 4.186 -1.228 -2.854 99 2HB LEU 31 1HB LEU 31 2.902 -2.258 -3.453 100 HG LEU 31 HG LEU 31 1.416 -1.113 -1.690 101 1HD1 LEU 31 1HD1 LEU 31 2.111 1.162 -1.098 102 2HD1 LEU 31 2HD1 LEU 31 3.693 0.857 -1.814 103 3HD1 LEU 31 3HD1 LEU 31 3.175 -0.058 -0.399 104 1HD2 LEU 31 1HD2 LEU 31 1.193 -0.766 -4.090 105 2HD2 LEU 31 2HD2 LEU 31 2.469 0.449 -4.043 106 3HD2 LEU 31 3HD2 LEU 31 0.942 0.741 -3.210 107 H ASP 32 H ASP 32 3.290 -2.573 1.021 108 HA ASP 32 HA ASP 32 6.013 -1.573 1.483 109 1HB ASP 32 2HB ASP 32 3.440 -0.382 2.513 110 2HB ASP 32 1HB ASP 32 4.987 -0.090 3.301 111 H SEP 33 H SEP 33 4.181 -4.077 1.915 112 HA SEP 33 HA SEP 33 3.976 -4.518 4.680 113 1HB SEP 33 1HB SEP 33 2.918 -5.851 2.750 114 2HB SEP 33 2HB SEP 33 4.453 -6.717 2.677 115 H GLY 34 H GLY 34 6.579 -5.209 2.384 116 1HA GLY 34 2HA GLY 34 8.469 -5.297 4.584 117 2HA GLY 34 1HA GLY 34 8.284 -6.806 3.705 118 H ILE 35 H ILE 35 8.160 -6.153 1.136 119 HA ILE 35 HA ILE 35 9.340 -5.494 -0.697 120 HB ILE 35 HB ILE 35 10.328 -3.340 1.162 121 1HG1 ILE 35 2HG1 ILE 35 8.513 -3.206 -1.255 122 2HG1 ILE 35 1HG1 ILE 35 7.946 -3.281 0.409 123 1HG2 ILE 35 1HG2 ILE 35 12.087 -3.789 -0.435 124 2HG2 ILE 35 2HG2 ILE 35 11.305 -2.257 -0.823 125 3HG2 ILE 35 3HG2 ILE 35 10.936 -3.699 -1.768 126 1HD1 ILE 35 1HD1 ILE 35 9.004 -1.156 0.888 127 2HD1 ILE 35 2HD1 ILE 35 7.908 -1.009 -0.486 128 3HD1 ILE 35 3HD1 ILE 35 9.649 -1.089 -0.752 129 H HIS 36 H HIS 36 10.498 -7.267 -1.012 130 HA HIS 36 HA HIS 36 12.252 -8.712 -0.990 131 1HB HIS 36 2HB HIS 36 13.757 -6.111 -0.635 132 2HB HIS 36 1HB HIS 36 14.503 -7.645 -1.064 133 HD1 HIS 36 1HD HIS 36 11.406 -7.552 -2.841 134 HD2 HIS 36 2HD HIS 36 15.131 -5.781 -3.338 135 HE1 HIS 36 1HE HIS 36 11.533 -6.832 -5.262 136 H SEP 37 H SEP 37 12.163 -10.015 0.747 137 HA SEP 37 HA SEP 37 12.300 -9.232 3.400 138 1HB SEP 37 1HB SEP 37 11.505 -11.382 3.154 139 2HB SEP 37 2HB SEP 37 12.729 -11.817 1.963 140 H GLY 38 H GLY 38 14.713 -9.145 1.094 141 1HA GLY 38 2HA GLY 38 16.886 -9.377 3.047 142 2HA GLY 38 1HA GLY 38 17.071 -9.333 1.300 143 H ALA 39 H ALA 39 15.061 -6.981 1.297 144 HA ALA 39 HA ALA 39 17.117 -4.948 1.683 145 1HB ALA 39 1HB ALA 39 15.832 -4.959 -0.401 146 2HB ALA 39 2HB ALA 39 15.599 -3.459 0.496 147 3HB ALA 39 3HB ALA 39 14.347 -4.701 0.515 148 H THR 40 H THR 40 15.506 -6.342 3.881 149 HA THR 40 HA THR 40 14.680 -3.874 5.260 150 HB THR 40 HB THR 40 12.659 -5.089 4.735 151 HG1 THR 40 1HG THR 40 12.853 -4.156 6.863 152 1HG2 THR 40 1HG2 THR 40 12.278 -7.379 5.504 153 2HG2 THR 40 2HG2 THR 40 13.922 -7.448 6.139 154 3HG2 THR 40 3HG2 THR 40 13.653 -7.310 4.401 155 H THR 41 H THR 41 16.591 -6.672 5.250 156 HA THR 41 HA THR 41 17.039 -6.560 8.149 157 HB THR 41 HB THR 41 18.244 -8.687 7.886 158 HG1 THR 41 1HG THR 41 19.038 -8.786 5.875 159 1HG2 THR 41 1HG2 THR 41 16.323 -10.095 7.283 160 2HG2 THR 41 2HG2 THR 41 15.514 -8.688 6.590 161 3HG2 THR 41 3HG2 THR 41 15.841 -8.753 8.322 162 H THR 42 H THR 42 18.343 -5.455 5.251 163 HA THR 42 HA THR 42 21.105 -5.463 6.176 164 HB THR 42 HB THR 42 20.700 -5.946 3.815 165 HG1 THR 42 1HG THR 42 22.415 -4.208 4.760 166 1HG2 THR 42 1HG2 THR 42 19.598 -3.137 3.663 167 2HG2 THR 42 2HG2 THR 42 18.656 -4.622 3.518 168 3HG2 THR 42 3HG2 THR 42 19.864 -4.221 2.298 169 H ALA 43 H ALA 43 18.592 -3.704 7.047 170 HA ALA 43 HA ALA 43 19.472 -1.030 6.608 171 1HB ALA 43 1HB ALA 43 17.124 -1.543 7.004 172 2HB ALA 43 2HB ALA 43 17.732 -0.392 8.195 173 3HB ALA 43 3HB ALA 43 17.508 -2.084 8.639 174 HA PRO 44 HA PRO 44 21.025 -1.274 11.186 175 1HB PRO 44 2HB PRO 44 21.499 -3.748 12.214 176 2HB PRO 44 1HB PRO 44 19.963 -2.897 12.413 177 1HG PRO 44 2HG PRO 44 20.698 -5.053 10.475 178 2HG PRO 44 1HG PRO 44 19.206 -4.847 11.413 179 1HD PRO 44 2HD PRO 44 19.392 -4.173 8.797 180 2HD PRO 44 1HD PRO 44 18.341 -3.308 9.935 181 1HN NH2 45 1H NH2 45 22.337 -4.446 10.401 182 2HN NH2 45 2H NH2 45 23.919 -3.899 9.976
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