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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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12219 |
1sop ![]() ![]() |
6200 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 1 1HA ACE 1 -5.681 8.443 6.378 2 2H ACE 1 2HA ACE 1 -5.418 9.577 7.715 3 3H ACE 1 3HA ACE 1 -7.076 9.148 7.246 4 HA PRO 1 HA PRO 1 -8.633 9.531 5.693 5 1HB PRO 1 1HB PRO 1 -9.991 10.297 3.449 6 2HB PRO 1 2HB PRO 1 -9.771 11.346 4.857 7 1HG PRO 1 1HG PRO 1 -8.103 11.341 2.273 8 2HG PRO 1 2HG PRO 1 -8.883 12.737 3.058 9 1HD PRO 1 1HD PRO 1 -6.215 12.126 3.508 10 2HD PRO 1 2HD PRO 1 -7.239 12.801 4.807 11 H CYS 2 H CYS 2 -7.196 7.724 5.478 12 HA CYS 2 HA CYS 2 -6.894 6.239 2.998 13 1HB CYS 2 2HB CYS 2 -6.571 5.464 5.989 14 2HB CYS 2 1HB CYS 2 -6.084 4.514 4.588 15 HA PRO 3 HA PRO 3 -10.808 3.688 3.457 16 1HB PRO 3 1HB PRO 3 -9.536 1.972 1.314 17 2HB PRO 3 2HB PRO 3 -11.132 2.721 1.346 18 1HG PRO 3 1HG PRO 3 -9.119 3.714 -0.242 19 2HG PRO 3 2HG PRO 3 -10.281 4.811 0.541 20 1HD PRO 3 1HD PRO 3 -7.434 4.124 1.470 21 2HD PRO 3 2HD PRO 3 -8.229 5.718 1.377 22 HA PRO 4 HA PRO 4 -8.591 0.477 6.048 23 1HB PRO 4 1HB PRO 4 -10.767 -1.001 6.957 24 2HB PRO 4 2HB PRO 4 -10.352 0.612 7.547 25 1HG PRO 4 1HG PRO 4 -12.421 -0.115 5.411 26 2HG PRO 4 2HG PRO 4 -12.634 0.953 6.819 27 1HD PRO 4 1HD PRO 4 -12.069 1.928 4.287 28 2HD PRO 4 2HD PRO 4 -11.452 2.757 5.752 29 H VAL 5 H VAL 5 -10.504 -0.373 3.271 30 HA VAL 5 HA VAL 5 -9.263 -3.096 3.011 31 HB VAL 5 HB VAL 5 -11.600 -2.705 2.194 32 1HG1 VAL 5 1HG1 VAL 5 -11.425 -0.405 1.203 33 2HG1 VAL 5 2HG1 VAL 5 -10.399 -1.032 -0.107 34 3HG1 VAL 5 3HG1 VAL 5 -12.089 -1.568 0.038 35 1HG2 VAL 5 1HG2 VAL 5 -11.451 -4.034 0.153 36 2HG2 VAL 5 2HG2 VAL 5 -9.734 -3.621 -0.063 37 3HG2 VAL 5 3HG2 VAL 5 -10.248 -4.616 1.323 38 H CYS 6 H CYS 6 -8.520 0.170 1.842 39 HA CYS 6 HA CYS 6 -6.331 -0.656 0.087 40 1HB CYS 6 1HB CYS 6 -7.336 1.768 0.480 41 2HB CYS 6 2HB CYS 6 -6.241 1.959 1.802 42 H VAL 7 H VAL 7 -6.497 -0.152 3.410 43 HA VAL 7 HA VAL 7 -3.676 -0.485 4.240 44 HB VAL 7 HB VAL 7 -6.091 -1.576 5.773 45 1HG1 VAL 7 1HG1 VAL 7 -4.040 -2.639 6.677 46 2HG1 VAL 7 2HG1 VAL 7 -3.235 -1.058 6.823 47 3HG1 VAL 7 3HG1 VAL 7 -4.650 -1.453 7.835 48 1HG2 VAL 7 1HG2 VAL 7 -4.623 1.128 6.138 49 2HG2 VAL 7 2HG2 VAL 7 -6.263 0.919 5.487 50 3HG2 VAL 7 3HG2 VAL 7 -5.937 0.505 7.174 51 H ALA 8 H ALA 8 -5.773 -2.871 2.923 52 HA ALA 8 HA ALA 8 -3.460 -4.888 2.777 53 1HB ALA 8 1HB ALA 8 -5.200 -6.571 2.125 54 2HB ALA 8 2HB ALA 8 -5.567 -5.862 3.707 55 3HB ALA 8 3HB ALA 8 -6.478 -5.346 2.267 56 H GLN 9 H GLN 9 -5.259 -2.615 0.695 57 HA GLN 9 HA GLN 9 -4.253 -3.933 -1.772 58 1HB GLN 9 1HB GLN 9 -7.158 -2.951 -1.507 59 2HB GLN 9 2HB GLN 9 -6.500 -3.903 -2.812 60 1HG GLN 9 1HG GLN 9 -6.980 -4.837 0.074 61 2HG GLN 9 2HG GLN 9 -8.168 -4.902 -1.190 62 1HE2 GLN 9 1HE2 GLN 9 -7.799 -6.392 -3.001 63 2HE2 GLN 9 2HE2 GLN 9 -6.708 -7.846 -2.765 64 H CYS 10 H CYS 10 -2.801 -2.153 -2.087 65 HA CYS 10 HA CYS 10 -4.087 0.567 -2.188 66 1HB CYS 10 1HB CYS 10 -1.728 0.070 -1.131 67 2HB CYS 10 2HB CYS 10 -1.090 0.132 -2.777 68 H VAL 11 H VAL 11 -5.292 0.379 -3.698 69 HA VAL 11 HA VAL 11 -4.674 0.032 -6.510 70 HB VAL 11 HB VAL 11 -7.040 0.013 -6.799 71 1HG1 VAL 11 1HG1 VAL 11 -6.232 -1.638 -4.334 72 2HG1 VAL 11 2HG1 VAL 11 -7.558 -2.012 -5.438 73 3HG1 VAL 11 3HG1 VAL 11 -5.851 -2.050 -5.998 74 1HG2 VAL 11 1HG2 VAL 11 -8.687 0.237 -4.895 75 2HG2 VAL 11 2HG2 VAL 11 -7.373 0.664 -3.777 76 3HG2 VAL 11 3HG2 VAL 11 -7.794 1.765 -5.104 77 HA PRO 12 HA PRO 12 -4.764 4.257 -8.021 78 1HB PRO 12 1HB PRO 12 -6.904 3.474 -10.081 79 2HB PRO 12 2HB PRO 12 -5.327 4.241 -10.375 80 1HG PRO 12 1HG PRO 12 -5.717 1.576 -10.898 81 2HG PRO 12 2HG PRO 12 -4.176 2.137 -10.209 82 1HD PRO 12 1HD PRO 12 -6.486 0.774 -8.695 83 2HD PRO 12 2HD PRO 12 -4.783 0.516 -8.544 84 H THR 13 H THR 13 -7.886 3.066 -7.234 85 HA THR 13 HA THR 13 -9.120 5.770 -6.799 86 HB THR 13 HB THR 13 -9.960 3.026 -5.687 87 HG1 THR 13 HG1 THR 13 -10.003 3.239 -7.952 88 1HG2 THR 13 1HG2 THR 13 -12.247 4.035 -5.424 89 2HG2 THR 13 2HG2 THR 13 -11.074 4.826 -4.351 90 3HG2 THR 13 3HG2 THR 13 -11.605 5.643 -5.844 91 H CYS 14 H CYS 14 -6.711 3.998 -5.118 92 HA CYS 14 HA CYS 14 -7.460 5.128 -2.417 93 1HB CYS 14 1HB CYS 14 -7.175 3.205 -1.788 94 2HB CYS 14 2HB CYS 14 -6.055 2.673 -3.057 95 HA PRO 15 HA PRO 15 -4.261 8.321 -2.501 96 1HB PRO 15 1HB PRO 15 -3.857 8.136 0.428 97 2HB PRO 15 2HB PRO 15 -4.663 9.373 -0.523 98 1HG PRO 15 1HG PRO 15 -5.993 7.490 1.191 99 2HG PRO 15 2HG PRO 15 -6.745 8.566 0.032 100 1HD PRO 15 1HD PRO 15 -6.331 5.576 -0.320 101 2HD PRO 15 2HD PRO 15 -7.380 6.656 -1.108 102 H GLN 16 H GLN 16 -2.014 8.531 -2.484 103 HA GLN 16 HA GLN 16 -0.435 6.132 -2.284 104 1HB GLN 16 1HB GLN 16 -0.176 8.031 -3.988 105 2HB GLN 16 2HB GLN 16 0.639 8.976 -2.764 106 1HG GLN 16 1HG GLN 16 1.575 6.220 -3.825 107 2HG GLN 16 2HG GLN 16 2.072 7.754 -4.501 108 1HE2 GLN 16 1HE2 GLN 16 3.329 5.425 -2.734 109 2HE2 GLN 16 2HE2 GLN 16 4.456 6.408 -1.674 110 H TYR 17 H TYR 17 -0.563 8.835 -0.098 111 HA TYR 17 HA TYR 17 1.280 7.845 1.948 112 1HB TYR 17 1HB TYR 17 0.029 9.390 3.352 113 2HB TYR 17 2HB TYR 17 0.668 10.145 1.954 114 HD1 TYR 17 HD1 TYR 17 -0.854 11.197 0.285 115 HD2 TYR 17 HD2 TYR 17 -2.499 9.105 3.673 116 HE1 TYR 17 HE1 TYR 17 -3.053 12.189 -0.158 117 HE2 TYR 17 HE2 TYR 17 -4.691 10.092 3.203 118 HH TYR 17 HH TYR 17 -5.881 11.419 1.857 119 H CYS 18 H CYS 18 -1.800 6.658 0.843 120 HA CYS 18 HA CYS 18 -2.303 5.140 3.339 121 1HB CYS 18 1HB CYS 18 -4.119 5.622 0.918 122 2HB CYS 18 2HB CYS 18 -4.561 4.618 2.294 123 H CYS 19 H CYS 19 -0.391 4.619 0.763 124 HA CYS 19 HA CYS 19 -0.914 1.724 0.219 125 1HB CYS 19 1HB CYS 19 1.491 3.525 -0.381 126 2HB CYS 19 2HB CYS 19 1.446 1.794 -0.732 127 HA PRO 20 HA PRO 20 1.376 0.278 4.082 128 1HB PRO 20 1HB PRO 20 0.614 -2.286 3.953 129 2HB PRO 20 2HB PRO 20 -0.601 -1.049 4.202 130 1HG PRO 20 1HG PRO 20 0.078 -2.474 1.592 131 2HG PRO 20 2HG PRO 20 -1.532 -2.179 2.289 132 1HD PRO 20 1HD PRO 20 -0.106 -0.524 0.449 133 2HD PRO 20 2HD PRO 20 -1.586 -0.018 1.353 134 H ALA 21 H ALA 21 2.179 -1.967 3.631 135 HA ALA 21 HA ALA 21 3.890 -2.495 1.337 136 1HB ALA 21 1HB ALA 21 5.986 -3.216 2.338 137 2HB ALA 21 2HB ALA 21 5.674 -1.483 2.666 138 3HB ALA 21 3HB ALA 21 5.421 -2.709 3.967 139 H LYS 22 H LYS 22 1.833 -3.371 1.959 140 HA LYS 22 HA LYS 22 2.098 -6.437 2.031 141 1HB LYS 22 1HB LYS 22 1.546 -5.705 4.376 142 2HB LYS 22 2HB LYS 22 0.100 -4.898 3.809 143 1HG LYS 22 1HG LYS 22 -0.559 -6.965 4.825 144 2HG LYS 22 2HG LYS 22 -0.889 -7.106 3.106 145 1HD LYS 22 1HD LYS 22 1.266 -8.476 2.834 146 2HD LYS 22 2HD LYS 22 1.567 -8.286 4.556 147 1HE LYS 22 1HE LYS 22 0.644 -10.483 4.264 148 2HE LYS 22 2HE LYS 22 -0.602 -9.531 5.069 149 1HZ LYS 22 1HZ LYS 22 -1.510 -10.860 3.261 150 2HZ LYS 22 2HZ LYS 22 -1.696 -9.260 2.883 151 3HZ LYS 22 3HZ LYS 22 -0.516 -10.148 2.148 152 H ARG 23 H ARG 23 1.783 -6.348 -0.168 153 HA ARG 23 HA ARG 23 0.692 -6.450 -2.180 154 1HB ARG 23 1HB ARG 23 -0.726 -8.035 -0.970 155 2HB ARG 23 2HB ARG 23 -1.905 -6.809 -0.607 156 1HG ARG 23 1HG ARG 23 -1.117 -7.671 -3.473 157 2HG ARG 23 2HG ARG 23 -2.384 -8.430 -2.525 158 1HD ARG 23 1HD ARG 23 -3.631 -6.207 -2.403 159 2HD ARG 23 2HD ARG 23 -2.410 -5.489 -3.455 160 HE ARG 23 HE ARG 23 -3.519 -7.916 -4.709 161 1HH1 ARG 23 2HH1 ARG 23 -4.285 -4.495 -4.102 162 2HH1 ARG 23 1HH1 ARG 23 -5.409 -4.479 -5.553 163 1HH2 ARG 23 1HH2 ARG 23 -4.829 -7.778 -6.333 164 2HH2 ARG 23 2HH2 ARG 23 -5.691 -6.208 -6.730 165 H LYS 24 H LYS 24 0.962 -4.708 -3.336 166 HA LYS 24 HA LYS 24 -0.767 -2.218 -2.872 167 1HB LYS 24 1HB LYS 24 1.922 -2.431 -4.338 168 2HB LYS 24 2HB LYS 24 0.869 -1.044 -4.387 169 1HG LYS 24 1HG LYS 24 2.524 -0.503 -2.804 170 2HG LYS 24 2HG LYS 24 1.029 -0.716 -1.923 171 1HD LYS 24 1HD LYS 24 2.909 -1.598 -0.655 172 2HD LYS 24 2HD LYS 24 1.805 -2.904 -1.018 173 1HE LYS 24 1HE LYS 24 3.363 -3.640 -2.938 174 2HE LYS 24 2HE LYS 24 4.459 -2.313 -2.526 175 1HZ LYS 24 1HZ LYS 24 5.151 -4.390 -1.513 176 2HZ LYS 24 2HZ LYS 24 4.744 -3.325 -0.321 177 3HZ LYS 24 3HZ LYS 24 3.716 -4.560 -0.710 178 1HN NH2 24 1HN NH2 24 0.670 -3.405 -5.979 179 2HN NH2 24 2HN NH2 24 -0.975 -3.523 -6.786 Start of MODEL 2 1 1H ACE 1 1HA ACE 1 -8.303 10.774 2.992 2 2H ACE 1 2HA ACE 1 -10.008 10.264 3.095 3 3H ACE 1 3HA ACE 1 -9.603 11.969 2.816 4 HA PRO 1 HA PRO 1 -6.955 9.815 4.631 5 1HB PRO 1 1HB PRO 1 -7.262 8.351 7.270 6 2HB PRO 1 2HB PRO 1 -5.795 8.968 6.484 7 1HG PRO 1 1HG PRO 1 -6.819 10.332 8.572 8 2HG PRO 1 2HG PRO 1 -6.311 11.256 7.133 9 1HD PRO 1 1HD PRO 1 -9.155 10.240 7.784 10 2HD PRO 1 2HD PRO 1 -8.636 11.920 7.407 11 H CYS 2 H CYS 2 -6.516 7.531 4.987 12 HA CYS 2 HA CYS 2 -7.646 6.440 2.693 13 1HB CYS 2 1HB CYS 2 -5.452 5.874 3.287 14 2HB CYS 2 2HB CYS 2 -5.912 4.943 4.738 15 HA PRO 3 HA PRO 3 -11.166 3.626 3.757 16 1HB PRO 3 1HB PRO 3 -10.284 1.932 1.407 17 2HB PRO 3 2HB PRO 3 -11.852 2.663 1.730 18 1HG PRO 3 1HG PRO 3 -10.117 3.722 -0.173 19 2HG PRO 3 2HG PRO 3 -11.151 4.796 0.799 20 1HD PRO 3 1HD PRO 3 -8.217 4.144 1.180 21 2HD PRO 3 2HD PRO 3 -9.015 5.715 1.319 22 HA PRO 4 HA PRO 4 -8.791 0.494 6.086 23 1HB PRO 4 1HB PRO 4 -10.796 -1.201 7.042 24 2HB PRO 4 2HB PRO 4 -10.511 0.452 7.613 25 1HG PRO 4 1HG PRO 4 -12.538 -0.471 5.510 26 2HG PRO 4 2HG PRO 4 -12.833 0.577 6.921 27 1HD PRO 4 1HD PRO 4 -12.413 1.632 4.407 28 2HD PRO 4 2HD PRO 4 -11.779 2.475 5.854 29 H VAL 5 H VAL 5 -10.702 -0.791 3.426 30 HA VAL 5 HA VAL 5 -9.160 -3.391 3.288 31 HB VAL 5 HB VAL 5 -11.053 -2.256 1.320 32 1HG1 VAL 5 1HG1 VAL 5 -9.492 -3.768 0.106 33 2HG1 VAL 5 2HG1 VAL 5 -9.756 -5.052 1.307 34 3HG1 VAL 5 3HG1 VAL 5 -11.075 -4.543 0.225 35 1HG2 VAL 5 1HG2 VAL 5 -12.662 -4.070 2.035 36 2HG2 VAL 5 2HG2 VAL 5 -11.515 -4.577 3.305 37 3HG2 VAL 5 3HG2 VAL 5 -12.289 -2.976 3.372 38 H CYS 6 H CYS 6 -9.094 -0.192 1.657 39 HA CYS 6 HA CYS 6 -6.754 -0.804 0.015 40 1HB CYS 6 1HB CYS 6 -8.028 1.838 0.937 41 2HB CYS 6 2HB CYS 6 -6.518 1.844 0.035 42 H VAL 7 H VAL 7 -6.786 -0.158 3.393 43 HA VAL 7 HA VAL 7 -3.955 0.605 3.726 44 HB VAL 7 HB VAL 7 -5.743 -0.971 5.646 45 1HG1 VAL 7 1HG1 VAL 7 -2.989 0.293 6.252 46 2HG1 VAL 7 2HG1 VAL 7 -4.107 -0.375 7.466 47 3HG1 VAL 7 3HG1 VAL 7 -3.376 -1.443 6.262 48 1HG2 VAL 7 1HG2 VAL 7 -4.943 2.022 5.663 49 2HG2 VAL 7 2HG2 VAL 7 -6.559 1.381 5.287 50 3HG2 VAL 7 3HG2 VAL 7 -5.907 1.205 6.922 51 H ALA 8 H ALA 8 -5.431 -2.521 3.492 52 HA ALA 8 HA ALA 8 -2.892 -4.062 2.980 53 1HB ALA 8 1HB ALA 8 -5.848 -4.842 2.513 54 2HB ALA 8 2HB ALA 8 -4.451 -5.933 2.387 55 3HB ALA 8 3HB ALA 8 -4.884 -5.218 3.955 56 H GLN 9 H GLN 9 -5.628 -3.032 0.860 57 HA GLN 9 HA GLN 9 -4.093 -3.752 -1.551 58 1HB GLN 9 1HB GLN 9 -7.093 -3.113 -1.336 59 2HB GLN 9 2HB GLN 9 -6.299 -3.966 -2.635 60 1HG GLN 9 1HG GLN 9 -6.738 -4.955 0.243 61 2HG GLN 9 2HG GLN 9 -7.764 -5.310 -1.125 62 1HE2 GLN 9 1HE2 GLN 9 -5.608 -6.796 0.720 63 2HE2 GLN 9 2HE2 GLN 9 -4.861 -7.943 -0.501 64 H CYS 10 H CYS 10 -2.826 -1.784 -1.706 65 HA CYS 10 HA CYS 10 -4.436 0.728 -1.995 66 1HB CYS 10 1HB CYS 10 -2.558 2.084 -1.730 67 2HB CYS 10 2HB CYS 10 -2.284 0.743 -0.628 68 H VAL 11 H VAL 11 -5.458 0.413 -3.621 69 HA VAL 11 HA VAL 11 -4.576 0.173 -6.362 70 HB VAL 11 HB VAL 11 -6.904 0.067 -6.879 71 1HG1 VAL 11 1HG1 VAL 11 -5.723 -1.953 -5.954 72 2HG1 VAL 11 2HG1 VAL 11 -6.303 -1.552 -4.341 73 3HG1 VAL 11 3HG1 VAL 11 -7.486 -1.968 -5.580 74 1HG2 VAL 11 1HG2 VAL 11 -7.844 1.797 -5.226 75 2HG2 VAL 11 2HG2 VAL 11 -8.733 0.252 -5.169 76 3HG2 VAL 11 3HG2 VAL 11 -7.554 0.655 -3.903 77 HA PRO 12 HA PRO 12 -4.646 4.355 -7.879 78 1HB PRO 12 1HB PRO 12 -6.609 3.555 -10.107 79 2HB PRO 12 2HB PRO 12 -5.043 4.367 -10.281 80 1HG PRO 12 1HG PRO 12 -5.288 1.696 -10.836 81 2HG PRO 12 2HG PRO 12 -3.839 2.303 -10.003 82 1HD PRO 12 1HD PRO 12 -6.208 0.834 -8.717 83 2HD PRO 12 2HD PRO 12 -4.516 0.677 -8.399 84 H THR 13 H THR 13 -7.863 3.225 -7.402 85 HA THR 13 HA THR 13 -8.962 6.001 -7.009 86 HB THR 13 HB THR 13 -10.483 4.230 -7.787 87 HG1 THR 13 HG1 THR 13 -12.121 4.801 -6.370 88 1HG2 THR 13 1HG2 THR 13 -11.521 2.613 -6.193 89 2HG2 THR 13 2HG2 THR 13 -9.821 2.215 -6.500 90 3HG2 THR 13 3HG2 THR 13 -10.289 2.997 -4.964 91 H CYS 14 H CYS 14 -6.823 4.089 -5.138 92 HA CYS 14 HA CYS 14 -7.667 5.287 -2.479 93 1HB CYS 14 2HB CYS 14 -6.326 2.779 -3.260 94 2HB CYS 14 1HB CYS 14 -6.187 3.520 -1.687 95 HA PRO 15 HA PRO 15 -4.099 7.895 -2.713 96 1HB PRO 15 1HB PRO 15 -3.592 8.401 0.020 97 2HB PRO 15 2HB PRO 15 -4.875 9.095 -0.967 98 1HG PRO 15 1HG PRO 15 -5.064 6.889 1.078 99 2HG PRO 15 2HG PRO 15 -6.270 8.093 0.657 100 1HD PRO 15 1HD PRO 15 -6.483 5.424 -0.354 101 2HD PRO 15 2HD PRO 15 -7.124 6.810 -1.076 102 H GLN 16 H GLN 16 -1.889 8.262 -2.414 103 HA GLN 16 HA GLN 16 -0.244 5.886 -2.194 104 1HB GLN 16 1HB GLN 16 1.679 7.232 -2.938 105 2HB GLN 16 2HB GLN 16 0.282 7.364 -3.966 106 1HG GLN 16 1HG GLN 16 1.240 9.525 -3.887 107 2HG GLN 16 2HG GLN 16 -0.278 9.628 -3.018 108 1HE2 GLN 16 1HE2 GLN 16 -0.029 10.982 -1.293 109 2HE2 GLN 16 2HE2 GLN 16 1.488 11.148 -0.280 110 H TYR 17 H TYR 17 -0.783 8.338 0.201 111 HA TYR 17 HA TYR 17 1.147 7.286 2.136 112 1HB TYR 17 1HB TYR 17 -0.165 8.509 3.701 113 2HB TYR 17 2HB TYR 17 0.286 9.513 2.391 114 HD1 TYR 17 HD1 TYR 17 -2.641 7.716 3.983 115 HD2 TYR 17 HD2 TYR 17 -1.429 10.767 1.193 116 HE1 TYR 17 HE1 TYR 17 -4.938 8.551 3.886 117 HE2 TYR 17 HE2 TYR 17 -3.737 11.602 1.117 118 HH TYR 17 HH TYR 17 -5.807 11.349 1.839 119 H CYS 18 H CYS 18 -1.879 6.044 0.829 120 HA CYS 18 HA CYS 18 -2.336 4.201 3.034 121 1HB CYS 18 1HB CYS 18 -4.180 5.077 1.396 122 2HB CYS 18 2HB CYS 18 -3.706 3.783 0.317 123 H CYS 19 H CYS 19 -0.180 4.078 0.389 124 HA CYS 19 HA CYS 19 -0.056 1.159 -0.032 125 1HB CYS 19 1HB CYS 19 1.949 3.274 -0.813 126 2HB CYS 19 2HB CYS 19 2.120 1.530 -1.114 127 HA PRO 20 HA PRO 20 2.495 -0.081 3.711 128 1HB PRO 20 1HB PRO 20 2.532 -2.553 1.917 129 2HB PRO 20 2HB PRO 20 2.199 -2.455 3.634 130 1HG PRO 20 1HG PRO 20 0.211 -2.876 1.809 131 2HG PRO 20 2HG PRO 20 -0.096 -1.751 3.166 132 1HD PRO 20 1HD PRO 20 0.986 -0.983 0.349 133 2HD PRO 20 2HD PRO 20 -0.522 -0.424 1.193 134 H ALA 21 H ALA 21 4.007 -1.778 3.164 135 HA ALA 21 HA ALA 21 5.757 -1.863 0.978 136 1HB ALA 21 1HB ALA 21 8.034 -1.878 1.861 137 2HB ALA 21 2HB ALA 21 7.288 -0.265 2.026 138 3HB ALA 21 3HB ALA 21 7.464 -1.324 3.467 139 H LYS 22 H LYS 22 4.885 -3.634 0.856 140 HA LYS 22 HA LYS 22 4.484 -5.965 0.873 141 1HB LYS 22 1HB LYS 22 6.921 -6.216 1.408 142 2HB LYS 22 2HB LYS 22 6.524 -6.319 3.115 143 1HG LYS 22 1HG LYS 22 5.094 -8.389 2.625 144 2HG LYS 22 2HG LYS 22 5.486 -8.229 0.921 145 1HD LYS 22 1HD LYS 22 6.910 -9.934 1.761 146 2HD LYS 22 2HD LYS 22 7.946 -8.545 1.449 147 1HE LYS 22 1HE LYS 22 7.936 -7.999 3.945 148 2HE LYS 22 2HE LYS 22 6.857 -9.368 4.239 149 1HZ LYS 22 1HZ LYS 22 9.610 -9.564 3.104 150 2HZ LYS 22 2HZ LYS 22 9.163 -9.957 4.645 151 3HZ LYS 22 3HZ LYS 22 8.602 -10.846 3.368 152 H ARG 23 H ARG 23 2.397 -5.550 1.391 153 HA ARG 23 HA ARG 23 1.435 -7.125 3.670 154 1HB ARG 23 1HB ARG 23 1.693 -4.837 4.839 155 2HB ARG 23 2HB ARG 23 0.513 -4.187 3.722 156 1HG ARG 23 1HG ARG 23 -1.117 -6.054 4.608 157 2HG ARG 23 2HG ARG 23 0.054 -6.315 5.890 158 1HD ARG 23 1HD ARG 23 -1.448 -3.682 5.232 159 2HD ARG 23 2HD ARG 23 -1.839 -4.786 6.529 160 HE ARG 23 HE ARG 23 0.375 -4.237 7.673 161 1HH1 ARG 23 2HH1 ARG 23 -0.832 -1.902 5.281 162 2HH1 ARG 23 1HH1 ARG 23 0.154 -0.569 6.072 163 1HH2 ARG 23 1HH2 ARG 23 1.453 -2.652 8.478 164 2HH2 ARG 23 2HH2 ARG 23 1.357 -0.968 7.755 165 H LYS 24 H LYS 24 0.040 -8.323 2.516 166 HA LYS 24 HA LYS 24 -2.114 -7.031 0.847 167 1HB LYS 24 1HB LYS 24 0.060 -7.498 -0.643 168 2HB LYS 24 2HB LYS 24 -0.382 -9.174 -0.523 169 1HG LYS 24 1HG LYS 24 -1.288 -8.410 -2.588 170 2HG LYS 24 2HG LYS 24 -2.669 -8.597 -1.528 171 1HD LYS 24 1HD LYS 24 -2.954 -6.582 -2.831 172 2HD LYS 24 2HD LYS 24 -2.740 -6.094 -1.158 173 1HE LYS 24 1HE LYS 24 -0.332 -5.456 -1.631 174 2HE LYS 24 2HE LYS 24 -0.502 -6.022 -3.297 175 1HZ LYS 24 1HZ LYS 24 -2.065 -3.801 -2.067 176 2HZ LYS 24 2HZ LYS 24 -0.812 -3.632 -3.134 177 3HZ LYS 24 3HZ LYS 24 -2.230 -4.321 -3.626 178 1HN NH2 24 1HN NH2 24 -3.749 -7.901 2.032 179 2HN NH2 24 2HN NH2 24 -3.955 -9.695 2.352 Start of MODEL 3 1 1H ACE 1 1HA ACE 1 -5.451 8.728 6.068 2 2H ACE 1 2HA ACE 1 -5.282 9.812 7.460 3 3H ACE 1 3HA ACE 1 -6.890 9.218 7.013 4 HA PRO 1 HA PRO 1 -8.592 9.577 5.596 5 1HB PRO 1 1HB PRO 1 -10.105 10.293 3.436 6 2HB PRO 1 2HB PRO 1 -9.907 11.327 4.857 7 1HG PRO 1 1HG PRO 1 -8.351 11.495 2.213 8 2HG PRO 1 2HG PRO 1 -9.209 12.812 3.052 9 1HD PRO 1 1HD PRO 1 -6.483 12.405 3.375 10 2HD PRO 1 2HD PRO 1 -7.498 12.990 4.727 11 H CYS 2 H CYS 2 -7.021 7.920 5.272 12 HA CYS 2 HA CYS 2 -6.915 6.510 2.631 13 1HB CYS 2 1HB CYS 2 -4.957 6.283 3.497 14 2HB CYS 2 2HB CYS 2 -5.432 6.182 5.216 15 HA PRO 3 HA PRO 3 -10.613 3.949 3.759 16 1HB PRO 3 1HB PRO 3 -9.753 2.270 1.378 17 2HB PRO 3 2HB PRO 3 -11.329 2.988 1.742 18 1HG PRO 3 1HG PRO 3 -9.707 4.106 -0.158 19 2HG PRO 3 2HG PRO 3 -10.651 5.147 0.935 20 1HD PRO 3 1HD PRO 3 -7.673 4.409 1.180 21 2HD PRO 3 2HD PRO 3 -8.433 6.001 1.354 22 HA PRO 4 HA PRO 4 -8.269 0.630 6.075 23 1HB PRO 4 1HB PRO 4 -11.090 -0.546 6.345 24 2HB PRO 4 2HB PRO 4 -9.829 -0.386 7.586 25 1HG PRO 4 1HG PRO 4 -11.863 1.409 7.519 26 2HG PRO 4 2HG PRO 4 -10.206 1.999 7.786 27 1HD PRO 4 1HD PRO 4 -11.822 2.066 5.179 28 2HD PRO 4 2HD PRO 4 -10.770 3.325 5.903 29 H VAL 5 H VAL 5 -10.507 -0.297 3.487 30 HA VAL 5 HA VAL 5 -9.371 -3.004 3.054 31 HB VAL 5 HB VAL 5 -11.038 -1.390 1.225 32 1HG1 VAL 5 1HG1 VAL 5 -10.311 -4.374 0.961 33 2HG1 VAL 5 2HG1 VAL 5 -11.509 -3.521 -0.048 34 3HG1 VAL 5 3HG1 VAL 5 -9.806 -3.070 -0.139 35 1HG2 VAL 5 1HG2 VAL 5 -12.943 -2.925 1.866 36 2HG2 VAL 5 2HG2 VAL 5 -11.882 -3.735 3.047 37 3HG2 VAL 5 3HG2 VAL 5 -12.339 -2.030 3.269 38 H CYS 6 H CYS 6 -8.779 0.174 1.494 39 HA CYS 6 HA CYS 6 -6.514 -0.759 -0.119 40 1HB CYS 6 1HB CYS 6 -7.488 1.987 0.678 41 2HB CYS 6 2HB CYS 6 -5.954 1.802 -0.175 42 H VAL 7 H VAL 7 -6.544 -0.145 3.233 43 HA VAL 7 HA VAL 7 -3.579 0.113 3.520 44 HB VAL 7 HB VAL 7 -5.590 -0.881 5.594 45 1HG1 VAL 7 1HG1 VAL 7 -3.783 -0.483 7.303 46 2HG1 VAL 7 2HG1 VAL 7 -3.341 -1.780 6.183 47 3HG1 VAL 7 3HG1 VAL 7 -2.610 -0.167 5.997 48 1HG2 VAL 7 1HG2 VAL 7 -5.918 1.554 5.035 49 2HG2 VAL 7 2HG2 VAL 7 -5.241 1.400 6.656 50 3HG2 VAL 7 3HG2 VAL 7 -4.196 1.876 5.295 51 H ALA 8 H ALA 8 -5.677 -2.606 3.125 52 HA ALA 8 HA ALA 8 -3.397 -4.582 2.862 53 1HB ALA 8 1HB ALA 8 -5.121 -6.268 2.315 54 2HB ALA 8 2HB ALA 8 -5.536 -5.418 3.811 55 3HB ALA 8 3HB ALA 8 -6.391 -5.023 2.297 56 H GLN 9 H GLN 9 -5.145 -2.426 0.626 57 HA GLN 9 HA GLN 9 -3.604 -3.473 -1.645 58 1HB GLN 9 1HB GLN 9 -5.710 -3.510 -3.140 59 2HB GLN 9 2HB GLN 9 -5.421 -4.899 -2.105 60 1HG GLN 9 1HG GLN 9 -7.210 -4.186 -0.536 61 2HG GLN 9 2HG GLN 9 -7.418 -2.669 -1.391 62 1HE2 GLN 9 1HE2 GLN 9 -8.267 -6.016 -1.369 63 2HE2 GLN 9 2HE2 GLN 9 -9.350 -5.951 -2.848 64 H CYS 10 H CYS 10 -2.544 -1.426 -1.591 65 HA CYS 10 HA CYS 10 -4.312 0.962 -1.975 66 1HB CYS 10 1HB CYS 10 -2.454 2.413 -1.670 67 2HB CYS 10 2HB CYS 10 -2.405 1.168 -0.421 68 H VAL 11 H VAL 11 -5.194 0.588 -3.680 69 HA VAL 11 HA VAL 11 -4.053 0.424 -6.363 70 HB VAL 11 HB VAL 11 -6.296 -0.177 -6.992 71 1HG1 VAL 11 1HG1 VAL 11 -5.341 -1.623 -4.468 72 2HG1 VAL 11 2HG1 VAL 11 -6.462 -2.303 -5.653 73 3HG1 VAL 11 3HG1 VAL 11 -4.759 -1.905 -6.104 74 1HG2 VAL 11 1HG2 VAL 11 -7.206 0.049 -4.034 75 2HG2 VAL 11 2HG2 VAL 11 -7.617 1.259 -5.258 76 3HG2 VAL 11 3HG2 VAL 11 -8.206 -0.419 -5.420 77 HA PRO 12 HA PRO 12 -5.113 4.520 -7.718 78 1HB PRO 12 1HB PRO 12 -6.601 3.375 -10.175 79 2HB PRO 12 2HB PRO 12 -5.257 4.535 -10.186 80 1HG PRO 12 1HG PRO 12 -4.852 1.896 -10.838 81 2HG PRO 12 2HG PRO 12 -3.637 2.778 -9.884 82 1HD PRO 12 1HD PRO 12 -5.692 0.754 -8.799 83 2HD PRO 12 2HD PRO 12 -4.034 0.976 -8.379 84 H THR 13 H THR 13 -7.864 2.722 -7.065 85 HA THR 13 HA THR 13 -9.585 5.180 -6.949 86 HB THR 13 HB THR 13 -11.082 4.010 -5.395 87 HG1 THR 13 HG1 THR 13 -9.515 2.738 -4.392 88 1HG2 THR 13 1HG2 THR 13 -11.977 2.254 -6.874 89 2HG2 THR 13 2HG2 THR 13 -11.511 3.681 -7.833 90 3HG2 THR 13 3HG2 THR 13 -10.474 2.228 -7.828 91 H CYS 14 H CYS 14 -7.148 3.793 -4.867 92 HA CYS 14 HA CYS 14 -7.693 5.854 -2.710 93 1HB CYS 14 1HB CYS 14 -6.980 3.935 -1.321 94 2HB CYS 14 2HB CYS 14 -8.466 3.738 -2.280 95 HA PRO 15 HA PRO 15 -3.823 7.735 -3.005 96 1HB PRO 15 1HB PRO 15 -3.396 8.663 -0.394 97 2HB PRO 15 2HB PRO 15 -4.635 9.251 -1.499 98 1HG PRO 15 1HG PRO 15 -4.966 7.302 0.812 99 2HG PRO 15 2HG PRO 15 -6.035 8.617 0.334 100 1HD PRO 15 1HD PRO 15 -6.638 5.997 -0.503 101 2HD PRO 15 2HD PRO 15 -6.999 7.395 -1.433 102 H GLN 16 H GLN 16 -1.604 8.012 -2.427 103 HA GLN 16 HA GLN 16 -0.183 5.559 -1.863 104 1HB GLN 16 1HB GLN 16 0.540 7.278 -3.567 105 2HB GLN 16 2HB GLN 16 0.936 8.390 -2.271 106 1HG GLN 16 1HG GLN 16 2.965 7.395 -3.172 107 2HG GLN 16 2HG GLN 16 2.778 6.917 -1.497 108 1HE2 GLN 16 1HE2 GLN 16 3.720 4.918 -1.409 109 2HE2 GLN 16 2HE2 GLN 16 3.375 3.540 -2.574 110 H TYR 17 H TYR 17 -0.838 8.222 0.289 111 HA TYR 17 HA TYR 17 0.626 7.104 2.581 112 1HB TYR 17 1HB TYR 17 -0.748 8.630 3.831 113 2HB TYR 17 2HB TYR 17 0.153 9.426 2.610 114 HD1 TYR 17 HD1 TYR 17 -1.002 10.815 0.951 115 HD2 TYR 17 HD2 TYR 17 -3.317 8.370 3.636 116 HE1 TYR 17 HE1 TYR 17 -3.035 12.020 0.303 117 HE2 TYR 17 HE2 TYR 17 -5.339 9.571 2.960 118 HH TYR 17 HH TYR 17 -5.229 12.182 0.531 119 H CYS 18 H CYS 18 -2.228 6.060 0.858 120 HA CYS 18 HA CYS 18 -3.205 4.437 3.079 121 1HB CYS 18 1HB CYS 18 -4.648 5.274 0.982 122 2HB CYS 18 2HB CYS 18 -4.129 3.788 0.241 123 H CYS 19 H CYS 19 -0.707 4.098 0.774 124 HA CYS 19 HA CYS 19 -0.292 1.131 0.988 125 1HB CYS 19 1HB CYS 19 1.834 3.236 0.321 126 2HB CYS 19 2HB CYS 19 1.920 1.485 0.101 127 HA PRO 20 HA PRO 20 1.920 1.218 5.192 128 1HB PRO 20 1HB PRO 20 2.432 -1.540 3.959 129 2HB PRO 20 2HB PRO 20 2.062 -1.154 5.622 130 1HG PRO 20 1HG PRO 20 0.150 -2.204 4.027 131 2HG PRO 20 2HG PRO 20 -0.338 -0.793 5.009 132 1HD PRO 20 1HD PRO 20 0.821 -0.684 2.119 133 2HD PRO 20 2HD PRO 20 -0.809 -0.118 2.674 134 H ALA 21 H ALA 21 3.737 -0.264 5.114 135 HA ALA 21 HA ALA 21 5.719 -0.452 3.168 136 1HB ALA 21 1HB ALA 21 7.797 0.544 4.022 137 2HB ALA 21 2HB ALA 21 6.585 1.787 3.609 138 3HB ALA 21 3HB ALA 21 6.902 1.376 5.330 139 H LYS 22 H LYS 22 5.407 -2.344 3.667 140 HA LYS 22 HA LYS 22 6.073 -4.535 4.401 141 1HB LYS 22 1HB LYS 22 8.061 -3.547 5.635 142 2HB LYS 22 2HB LYS 22 7.112 -3.490 7.091 143 1HG LYS 22 1HG LYS 22 7.694 -6.043 5.448 144 2HG LYS 22 2HG LYS 22 8.732 -5.468 6.725 145 1HD LYS 22 1HD LYS 22 5.841 -6.473 7.136 146 2HD LYS 22 2HD LYS 22 7.307 -7.373 7.377 147 1HE LYS 22 1HE LYS 22 6.718 -6.786 9.564 148 2HE LYS 22 2HE LYS 22 8.032 -5.674 9.191 149 1HZ LYS 22 1HZ LYS 22 5.119 -5.015 9.088 150 2HZ LYS 22 2HZ LYS 22 6.173 -4.567 10.277 151 3HZ LYS 22 3HZ LYS 22 6.337 -3.953 8.753 152 H ARG 23 H ARG 23 4.471 -5.802 4.821 153 HA ARG 23 HA ARG 23 2.699 -6.877 5.790 154 1HB ARG 23 1HB ARG 23 3.625 -6.323 8.047 155 2HB ARG 23 2HB ARG 23 2.570 -4.921 8.135 156 1HG ARG 23 1HG ARG 23 0.547 -6.454 7.908 157 2HG ARG 23 2HG ARG 23 1.628 -7.846 7.817 158 1HD ARG 23 1HD ARG 23 2.527 -7.309 10.126 159 2HD ARG 23 2HD ARG 23 1.457 -5.900 10.218 160 HE ARG 23 HE ARG 23 -0.202 -8.230 9.637 161 1HH1 ARG 23 2HH1 ARG 23 1.738 -6.943 12.322 162 2HH1 ARG 23 1HH1 ARG 23 0.679 -7.830 13.530 163 1HH2 ARG 23 1HH2 ARG 23 -1.341 -9.196 11.105 164 2HH2 ARG 23 2HH2 ARG 23 -0.936 -9.013 12.885 165 H LYS 24 H LYS 24 1.139 -6.756 4.420 166 HA LYS 24 HA LYS 24 -0.763 -4.335 4.313 167 1HB LYS 24 1HB LYS 24 0.025 -6.392 2.164 168 2HB LYS 24 2HB LYS 24 -1.522 -5.585 2.092 169 1HG LYS 24 1HG LYS 24 -0.462 -3.343 2.105 170 2HG LYS 24 2HG LYS 24 1.148 -4.059 2.221 171 1HD LYS 24 1HD LYS 24 0.864 -5.178 0.013 172 2HD LYS 24 2HD LYS 24 -0.797 -4.623 -0.123 173 1HE LYS 24 1HE LYS 24 1.655 -2.732 0.014 174 2HE LYS 24 2HE LYS 24 0.911 -3.296 -1.482 175 1HZ LYS 24 1HZ LYS 24 0.070 -1.124 -0.853 176 2HZ LYS 24 2HZ LYS 24 -1.169 -2.215 -0.819 177 3HZ LYS 24 3HZ LYS 24 -0.492 -1.685 0.593 178 1HN NH2 24 1HN NH2 24 -2.346 -4.762 5.745 179 2HN NH2 24 2HN NH2 24 -3.243 -6.354 5.882 Start of MODEL 4 1 1H ACE 1 1HA ACE 1 -3.338 7.980 7.721 2 2H ACE 1 2HA ACE 1 -5.051 7.536 7.831 3 3H ACE 1 3HA ACE 1 -4.160 7.315 6.295 4 HA PRO 1 HA PRO 1 -7.097 8.241 7.297 5 1HB PRO 1 1HB PRO 1 -9.241 9.538 6.230 6 2HB PRO 1 2HB PRO 1 -8.384 10.112 7.669 7 1HG PRO 1 1HG PRO 1 -8.043 11.095 4.788 8 2HG PRO 1 2HG PRO 1 -8.286 12.075 6.258 9 1HD PRO 1 1HD PRO 1 -5.754 11.562 5.180 10 2HD PRO 1 2HD PRO 1 -6.012 11.806 6.932 11 H CYS 2 H CYS 2 -5.971 6.755 5.941 12 HA CYS 2 HA CYS 2 -6.746 6.222 3.148 13 1HB CYS 2 1HB CYS 2 -4.656 5.543 3.961 14 2HB CYS 2 2HB CYS 2 -5.301 4.416 5.180 15 HA PRO 3 HA PRO 3 -10.609 3.816 3.953 16 1HB PRO 3 1HB PRO 3 -9.797 2.142 1.535 17 2HB PRO 3 2HB PRO 3 -11.315 2.995 1.846 18 1HG PRO 3 1HG PRO 3 -9.483 4.005 0.078 19 2HG PRO 3 2HG PRO 3 -10.377 5.108 1.157 20 1HD PRO 3 1HD PRO 3 -7.512 4.045 1.535 21 2HD PRO 3 2HD PRO 3 -8.100 5.696 1.729 22 HA PRO 4 HA PRO 4 -8.746 0.140 6.088 23 1HB PRO 4 1HB PRO 4 -11.032 -1.171 7.005 24 2HB PRO 4 2HB PRO 4 -10.404 0.335 7.699 25 1HG PRO 4 1HG PRO 4 -12.649 0.032 5.640 26 2HG PRO 4 2HG PRO 4 -12.661 1.005 7.129 27 1HD PRO 4 1HD PRO 4 -12.112 2.114 4.654 28 2HD PRO 4 2HD PRO 4 -11.315 2.733 6.131 29 H VAL 5 H VAL 5 -10.949 -0.351 3.410 30 HA VAL 5 HA VAL 5 -10.025 -3.140 2.917 31 HB VAL 5 HB VAL 5 -12.302 -2.390 2.213 32 1HG1 VAL 5 1HG1 VAL 5 -10.968 -0.851 -0.106 33 2HG1 VAL 5 2HG1 VAL 5 -12.712 -1.106 0.145 34 3HG1 VAL 5 3HG1 VAL 5 -11.790 -0.098 1.283 35 1HG2 VAL 5 1HG2 VAL 5 -12.395 -3.652 0.112 36 2HG2 VAL 5 2HG2 VAL 5 -10.635 -3.506 -0.111 37 3HG2 VAL 5 3HG2 VAL 5 -11.292 -4.444 1.253 38 H CYS 6 H CYS 6 -9.029 0.060 1.673 39 HA CYS 6 HA CYS 6 -6.926 -0.831 -0.102 40 1HB CYS 6 1HB CYS 6 -7.656 1.611 0.413 41 2HB CYS 6 2HB CYS 6 -6.721 1.598 1.861 42 H VAL 7 H VAL 7 -6.945 -0.516 3.241 43 HA VAL 7 HA VAL 7 -4.059 -0.957 3.845 44 HB VAL 7 HB VAL 7 -6.429 -1.508 5.693 45 1HG1 VAL 7 1HG1 VAL 7 -4.527 -2.877 6.531 46 2HG1 VAL 7 2HG1 VAL 7 -3.440 -1.470 6.464 47 3HG1 VAL 7 3HG1 VAL 7 -4.808 -1.501 7.605 48 1HG2 VAL 7 1HG2 VAL 7 -5.717 0.662 6.805 49 2HG2 VAL 7 2HG2 VAL 7 -4.420 0.866 5.606 50 3HG2 VAL 7 3HG2 VAL 7 -6.118 0.943 5.109 51 H ALA 8 H ALA 8 -6.462 -3.265 3.006 52 HA ALA 8 HA ALA 8 -4.401 -5.494 2.744 53 1HB ALA 8 1HB ALA 8 -6.226 -6.849 1.742 54 2HB ALA 8 2HB ALA 8 -6.691 -6.239 3.340 55 3HB ALA 8 3HB ALA 8 -7.359 -5.485 1.875 56 H GLN 9 H GLN 9 -6.445 -3.432 0.510 57 HA GLN 9 HA GLN 9 -4.694 -4.242 -1.753 58 1HB GLN 9 1HB GLN 9 -6.634 -3.644 -3.239 59 2HB GLN 9 2HB GLN 9 -6.770 -5.109 -2.272 60 1HG GLN 9 1HG GLN 9 -8.424 -4.119 -0.799 61 2HG GLN 9 2HG GLN 9 -8.148 -2.502 -1.428 62 1HE2 GLN 9 1HE2 GLN 9 -9.689 -5.583 -2.084 63 2HE2 GLN 9 2HE2 GLN 9 -10.657 -4.984 -3.523 64 H CYS 10 H CYS 10 -3.135 -2.551 -1.580 65 HA CYS 10 HA CYS 10 -4.204 0.237 -1.791 66 1HB CYS 10 1HB CYS 10 -2.145 -0.517 -0.305 67 2HB CYS 10 2HB CYS 10 -1.182 -0.295 -1.775 68 H VAL 11 H VAL 11 -5.106 0.227 -3.523 69 HA VAL 11 HA VAL 11 -3.930 0.072 -6.181 70 HB VAL 11 HB VAL 11 -6.204 -0.071 -6.902 71 1HG1 VAL 11 1HG1 VAL 11 -5.052 -2.126 -6.089 72 2HG1 VAL 11 2HG1 VAL 11 -5.697 -1.870 -4.472 73 3HG1 VAL 11 3HG1 VAL 11 -6.819 -2.223 -5.793 74 1HG2 VAL 11 1HG2 VAL 11 -8.172 -0.121 -5.328 75 2HG2 VAL 11 2HG2 VAL 11 -7.120 0.285 -3.957 76 3HG2 VAL 11 3HG2 VAL 11 -7.385 1.475 -5.246 77 HA PRO 12 HA PRO 12 -4.113 4.401 -7.373 78 1HB PRO 12 1HB PRO 12 -5.798 3.647 -9.823 79 2HB PRO 12 2HB PRO 12 -4.277 4.555 -9.782 80 1HG PRO 12 1HG PRO 12 -4.318 1.931 -10.555 81 2HG PRO 12 2HG PRO 12 -2.979 2.543 -9.554 82 1HD PRO 12 1HD PRO 12 -5.382 0.876 -8.601 83 2HD PRO 12 2HD PRO 12 -3.718 0.738 -8.156 84 H THR 13 H THR 13 -7.222 2.965 -7.200 85 HA THR 13 HA THR 13 -8.730 5.532 -6.819 86 HB THR 13 HB THR 13 -9.476 2.671 -5.963 87 HG1 THR 13 HG1 THR 13 -9.249 3.020 -8.199 88 1HG2 THR 13 1HG2 THR 13 -11.851 3.498 -5.954 89 2HG2 THR 13 2HG2 THR 13 -10.894 4.285 -4.686 90 3HG2 THR 13 3HG2 THR 13 -11.288 5.170 -6.187 91 H CYS 14 H CYS 14 -6.500 3.775 -4.899 92 HA CYS 14 HA CYS 14 -7.459 4.929 -2.255 93 1HB CYS 14 1HB CYS 14 -7.211 2.999 -1.620 94 2HB CYS 14 2HB CYS 14 -6.048 2.457 -2.837 95 HA PRO 15 HA PRO 15 -4.966 8.373 -2.617 96 1HB PRO 15 1HB PRO 15 -4.364 9.005 0.082 97 2HB PRO 15 2HB PRO 15 -5.877 9.303 -0.772 98 1HG PRO 15 1HG PRO 15 -5.237 7.098 1.196 99 2HG PRO 15 2HG PRO 15 -6.769 7.919 0.941 100 1HD PRO 15 1HD PRO 15 -6.273 5.332 -0.155 101 2HD PRO 15 2HD PRO 15 -7.376 6.429 -0.819 102 H GLN 16 H GLN 16 -2.955 9.432 -2.536 103 HA GLN 16 HA GLN 16 -0.759 7.595 -2.784 104 1HB GLN 16 1HB GLN 16 -1.227 9.555 -4.344 105 2HB GLN 16 2HB GLN 16 -0.674 10.650 -3.097 106 1HG GLN 16 1HG GLN 16 1.082 10.365 -4.757 107 2HG GLN 16 2HG GLN 16 1.634 9.701 -3.244 108 1HE2 GLN 16 1HE2 GLN 16 0.608 8.912 -6.507 109 2HE2 GLN 16 2HE2 GLN 16 1.247 7.191 -6.488 110 H TYR 17 H TYR 17 -1.412 9.686 -0.107 111 HA TYR 17 HA TYR 17 1.037 9.067 1.386 112 1HB TYR 17 1HB TYR 17 -0.306 9.777 3.265 113 2HB TYR 17 2HB TYR 17 -0.244 10.962 2.025 114 HD1 TYR 17 HD1 TYR 17 -2.487 8.400 3.653 115 HD2 TYR 17 HD2 TYR 17 -2.324 11.848 1.089 116 HE1 TYR 17 HE1 TYR 17 -4.922 8.609 3.763 117 HE2 TYR 17 HE2 TYR 17 -4.757 12.096 1.269 118 HH TYR 17 HH TYR 17 -6.646 11.236 2.071 119 H CYS 18 H CYS 18 -1.834 7.140 0.485 120 HA CYS 18 HA CYS 18 -1.465 5.244 2.678 121 1HB CYS 18 1HB CYS 18 -3.749 5.770 1.769 122 2HB CYS 18 2HB CYS 18 -3.381 4.852 0.318 123 H CYS 19 H CYS 19 -1.073 5.128 -0.771 124 HA CYS 19 HA CYS 19 0.550 2.549 -0.727 125 1HB CYS 19 1HB CYS 19 0.030 4.275 -3.201 126 2HB CYS 19 2HB CYS 19 0.589 2.596 -3.113 127 HA PRO 20 HA PRO 20 4.024 5.425 -0.018 128 1HB PRO 20 1HB PRO 20 5.997 3.782 0.582 129 2HB PRO 20 2HB PRO 20 4.569 4.158 1.552 130 1HG PRO 20 1HG PRO 20 5.040 1.661 -0.227 131 2HG PRO 20 2HG PRO 20 4.425 1.660 1.442 132 1HD PRO 20 1HD PRO 20 2.751 1.716 -0.917 133 2HD PRO 20 2HD PRO 20 2.230 2.247 0.719 134 H ALA 21 H ALA 21 3.944 5.625 -1.628 135 HA ALA 21 HA ALA 21 6.494 6.736 -1.788 136 1HB ALA 21 1HB ALA 21 6.593 8.159 -3.773 137 2HB ALA 21 2HB ALA 21 6.635 6.431 -4.201 138 3HB ALA 21 3HB ALA 21 5.130 7.385 -4.453 139 H LYS 22 H LYS 22 5.757 7.621 -0.153 140 HA LYS 22 HA LYS 22 3.088 8.558 0.357 141 1HB LYS 22 1HB LYS 22 5.547 9.096 2.113 142 2HB LYS 22 2HB LYS 22 3.886 9.428 2.587 143 1HG LYS 22 1HG LYS 22 3.289 6.978 2.298 144 2HG LYS 22 2HG LYS 22 4.952 6.644 1.841 145 1HD LYS 22 1HD LYS 22 4.792 6.003 4.125 146 2HD LYS 22 2HD LYS 22 5.774 7.448 4.072 147 1HE LYS 22 1HE LYS 22 4.337 7.651 6.000 148 2HE LYS 22 2HE LYS 22 3.748 8.832 4.835 149 1HZ LYS 22 1HZ LYS 22 1.928 7.601 5.826 150 2HZ LYS 22 2HZ LYS 22 1.989 7.227 4.216 151 3HZ LYS 22 3HZ LYS 22 2.544 6.147 5.337 152 H ARG 23 H ARG 23 2.103 10.298 -0.314 153 HA ARG 23 HA ARG 23 3.334 13.055 -0.123 154 1HB ARG 23 1HB ARG 23 4.016 12.121 -2.404 155 2HB ARG 23 2HB ARG 23 2.326 11.930 -2.815 156 1HG ARG 23 1HG ARG 23 3.090 13.900 -3.898 157 2HG ARG 23 2HG ARG 23 2.004 14.447 -2.628 158 1HD ARG 23 1HD ARG 23 4.004 15.059 -1.168 159 2HD ARG 23 2HD ARG 23 5.087 14.413 -2.389 160 HE ARG 23 HE ARG 23 4.739 16.327 -3.812 161 1HH1 ARG 23 2HH1 ARG 23 2.568 16.535 -1.001 162 2HH1 ARG 23 1HH1 ARG 23 2.222 18.294 -1.388 163 1HH2 ARG 23 1HH2 ARG 23 4.276 18.325 -4.152 164 2HH2 ARG 23 2HH2 ARG 23 3.125 19.237 -3.052 165 H LYS 24 H LYS 24 1.846 14.082 0.977 166 HA LYS 24 HA LYS 24 -1.141 13.712 0.384 167 1HB LYS 24 1HB LYS 24 -0.440 13.213 2.729 168 2HB LYS 24 2HB LYS 24 0.137 14.862 2.924 169 1HG LYS 24 1HG LYS 24 -2.207 15.719 2.480 170 2HG LYS 24 2HG LYS 24 -2.793 14.079 2.276 171 1HD LYS 24 1HD LYS 24 -1.499 15.165 4.863 172 2HD LYS 24 2HD LYS 24 -3.231 15.176 4.542 173 1HE LYS 24 1HE LYS 24 -3.267 12.648 4.403 174 2HE LYS 24 2HE LYS 24 -1.526 12.597 4.718 175 1HZ LYS 24 1HZ LYS 24 -1.950 13.703 6.860 176 2HZ LYS 24 2HZ LYS 24 -3.572 13.728 6.563 177 3HZ LYS 24 3HZ LYS 24 -2.788 12.285 6.746 178 1HN NH2 24 1HN NH2 24 0.011 17.689 0.282 179 2HN NH2 24 2HN NH2 24 0.568 16.635 1.673 Start of MODEL 5 1 1H ACE 1 1HA ACE 1 -7.862 10.277 0.631 2 2H ACE 1 2HA ACE 1 -9.263 9.168 0.638 3 3H ACE 1 3HA ACE 1 -9.283 10.629 -0.371 4 HA PRO 1 HA PRO 1 -7.277 10.090 2.891 5 1HB PRO 1 1HB PRO 1 -8.349 9.825 5.719 6 2HB PRO 1 2HB PRO 1 -6.747 10.359 5.168 7 1HG PRO 1 1HG PRO 1 -8.502 12.216 6.002 8 2HG PRO 1 2HG PRO 1 -7.602 12.528 4.488 9 1HD PRO 1 1HD PRO 1 -10.421 11.280 4.754 10 2HD PRO 1 2HD PRO 1 -9.934 12.727 3.792 11 H CYS 2 H CYS 2 -6.770 8.320 4.325 12 HA CYS 2 HA CYS 2 -7.058 6.263 2.453 13 1HB CYS 2 1HB CYS 2 -5.081 6.287 3.230 14 2HB CYS 2 2HB CYS 2 -5.470 6.264 4.983 15 HA PRO 3 HA PRO 3 -10.625 3.817 4.080 16 1HB PRO 3 1HB PRO 3 -10.100 2.011 1.708 17 2HB PRO 3 2HB PRO 3 -11.576 2.865 2.160 18 1HG PRO 3 1HG PRO 3 -10.003 3.721 0.057 19 2HG PRO 3 2HG PRO 3 -10.879 4.879 1.079 20 1HD PRO 3 1HD PRO 3 -7.892 4.160 1.231 21 2HD PRO 3 2HD PRO 3 -8.680 5.733 1.353 22 HA PRO 4 HA PRO 4 -8.194 0.534 6.208 23 1HB PRO 4 1HB PRO 4 -10.212 -1.065 7.292 24 2HB PRO 4 2HB PRO 4 -9.752 0.535 7.894 25 1HG PRO 4 1HG PRO 4 -12.050 -0.150 5.992 26 2HG PRO 4 2HG PRO 4 -12.106 0.879 7.440 27 1HD PRO 4 1HD PRO 4 -11.872 1.950 4.911 28 2HD PRO 4 2HD PRO 4 -11.047 2.717 6.303 29 H VAL 5 H VAL 5 -10.586 -0.596 3.838 30 HA VAL 5 HA VAL 5 -9.309 -3.231 3.328 31 HB VAL 5 HB VAL 5 -11.222 -1.712 1.662 32 1HG1 VAL 5 1HG1 VAL 5 -11.657 -3.860 0.393 33 2HG1 VAL 5 2HG1 VAL 5 -10.015 -3.259 0.148 34 3HG1 VAL 5 3HG1 VAL 5 -10.292 -4.620 1.258 35 1HG2 VAL 5 1HG2 VAL 5 -12.950 -3.387 2.417 36 2HG2 VAL 5 2HG2 VAL 5 -11.737 -4.156 3.479 37 3HG2 VAL 5 3HG2 VAL 5 -12.295 -2.490 3.789 38 H CYS 6 H CYS 6 -9.061 -0.024 1.706 39 HA CYS 6 HA CYS 6 -6.865 -0.756 -0.085 40 1HB CYS 6 1HB CYS 6 -7.930 1.905 0.956 41 2HB CYS 6 2HB CYS 6 -6.463 1.869 -0.014 42 H VAL 7 H VAL 7 -6.633 -0.257 3.284 43 HA VAL 7 HA VAL 7 -3.708 0.326 3.341 44 HB VAL 7 HB VAL 7 -5.478 -0.785 5.561 45 1HG1 VAL 7 1HG1 VAL 7 -3.162 -1.602 6.015 46 2HG1 VAL 7 2HG1 VAL 7 -2.504 0.036 5.785 47 3HG1 VAL 7 3HG1 VAL 7 -3.588 -0.322 7.156 48 1HG2 VAL 7 1HG2 VAL 7 -4.183 2.009 5.186 49 2HG2 VAL 7 2HG2 VAL 7 -5.908 1.638 5.001 50 3HG2 VAL 7 3HG2 VAL 7 -5.160 1.506 6.591 51 H ALA 8 H ALA 8 -5.562 -2.594 3.216 52 HA ALA 8 HA ALA 8 -3.193 -4.413 2.780 53 1HB ALA 8 1HB ALA 8 -4.879 -6.147 2.182 54 2HB ALA 8 2HB ALA 8 -5.257 -5.397 3.748 55 3HB ALA 8 3HB ALA 8 -6.193 -4.956 2.300 56 H GLN 9 H GLN 9 -5.831 -3.147 0.594 57 HA GLN 9 HA GLN 9 -4.102 -3.728 -1.752 58 1HB GLN 9 1HB GLN 9 -6.220 -3.485 -3.136 59 2HB GLN 9 2HB GLN 9 -6.034 -4.932 -2.166 60 1HG GLN 9 1HG GLN 9 -7.683 -4.127 -0.514 61 2HG GLN 9 2HG GLN 9 -7.782 -2.554 -1.279 62 1HE2 GLN 9 1HE2 GLN 9 -8.923 -2.374 -3.286 63 2HE2 GLN 9 2HE2 GLN 9 -10.057 -3.707 -3.839 64 H CYS 10 H CYS 10 -2.822 -1.805 -1.649 65 HA CYS 10 HA CYS 10 -4.357 0.761 -1.841 66 1HB CYS 10 1HB CYS 10 -2.442 2.027 -1.421 67 2HB CYS 10 2HB CYS 10 -2.371 0.653 -0.323 68 H VAL 11 H VAL 11 -5.298 0.565 -3.562 69 HA VAL 11 HA VAL 11 -4.176 0.317 -6.226 70 HB VAL 11 HB VAL 11 -6.471 -0.039 -6.872 71 1HG1 VAL 11 1HG1 VAL 11 -5.096 -1.921 -6.044 72 2HG1 VAL 11 2HG1 VAL 11 -5.624 -1.625 -4.398 73 3HG1 VAL 11 3HG1 VAL 11 -6.819 -2.171 -5.582 74 1HG2 VAL 11 1HG2 VAL 11 -8.363 -0.180 -5.248 75 2HG2 VAL 11 2HG2 VAL 11 -7.305 0.314 -3.907 76 3HG2 VAL 11 3HG2 VAL 11 -7.694 1.476 -5.193 77 HA PRO 12 HA PRO 12 -4.677 4.451 -7.791 78 1HB PRO 12 1HB PRO 12 -6.349 3.394 -10.156 79 2HB PRO 12 2HB PRO 12 -4.877 4.390 -10.218 80 1HG PRO 12 1HG PRO 12 -4.781 1.701 -10.752 81 2HG PRO 12 2HG PRO 12 -3.468 2.478 -9.835 82 1HD PRO 12 1HD PRO 12 -5.737 0.750 -8.679 83 2HD PRO 12 2HD PRO 12 -4.067 0.794 -8.252 84 H THR 13 H THR 13 -7.719 2.958 -7.314 85 HA THR 13 HA THR 13 -9.202 5.570 -7.154 86 HB THR 13 HB THR 13 -10.961 4.374 -5.889 87 HG1 THR 13 HG1 THR 13 -9.617 2.863 -4.883 88 1HG2 THR 13 1HG2 THR 13 -11.811 2.881 -7.644 89 2HG2 THR 13 2HG2 THR 13 -11.095 4.332 -8.397 90 3HG2 THR 13 3HG2 THR 13 -10.208 2.786 -8.414 91 H CYS 14 H CYS 14 -6.935 3.931 -5.133 92 HA CYS 14 HA CYS 14 -7.708 5.436 -2.606 93 1HB CYS 14 2HB CYS 14 -6.325 2.881 -3.158 94 2HB CYS 14 1HB CYS 14 -6.229 3.752 -1.647 95 HA PRO 15 HA PRO 15 -3.970 7.943 -2.971 96 1HB PRO 15 1HB PRO 15 -3.595 8.708 -0.310 97 2HB PRO 15 2HB PRO 15 -4.878 9.286 -1.361 98 1HG PRO 15 1HG PRO 15 -5.043 7.184 0.820 99 2HG PRO 15 2HG PRO 15 -6.231 8.423 0.404 100 1HD PRO 15 1HD PRO 15 -6.508 5.729 -0.520 101 2HD PRO 15 2HD PRO 15 -7.170 7.096 -1.320 102 H GLN 16 H GLN 16 -1.772 8.251 -2.353 103 HA GLN 16 HA GLN 16 -0.284 5.795 -2.021 104 1HB GLN 16 1HB GLN 16 1.726 6.955 -2.547 105 2HB GLN 16 2HB GLN 16 0.477 7.509 -3.624 106 1HG GLN 16 1HG GLN 16 1.553 9.068 -1.177 107 2HG GLN 16 2HG GLN 16 2.090 9.289 -2.820 108 1HE2 GLN 16 1HE2 GLN 16 0.627 10.313 -4.344 109 2HE2 GLN 16 2HE2 GLN 16 -0.763 11.340 -3.722 110 H TYR 17 H TYR 17 -0.913 8.253 0.356 111 HA TYR 17 HA TYR 17 0.683 6.994 2.484 112 1HB TYR 17 1HB TYR 17 -0.635 8.416 3.904 113 2HB TYR 17 2HB TYR 17 0.182 9.305 2.687 114 HD1 TYR 17 HD1 TYR 17 -3.216 8.157 3.860 115 HD2 TYR 17 HD2 TYR 17 -1.088 10.758 1.158 116 HE1 TYR 17 HE1 TYR 17 -5.261 9.386 3.415 117 HE2 TYR 17 HE2 TYR 17 -3.160 11.971 0.704 118 HH TYR 17 HH TYR 17 -6.222 11.082 2.287 119 H CYS 18 H CYS 18 -2.201 6.004 0.831 120 HA CYS 18 HA CYS 18 -3.118 4.243 2.968 121 1HB CYS 18 1HB CYS 18 -4.508 5.145 0.792 122 2HB CYS 18 2HB CYS 18 -4.029 3.603 0.147 123 H CYS 19 H CYS 19 -0.709 4.059 0.531 124 HA CYS 19 HA CYS 19 -0.171 1.103 0.676 125 1HB CYS 19 1HB CYS 19 1.719 3.332 -0.236 126 2HB CYS 19 2HB CYS 19 2.016 1.588 -0.315 127 HA PRO 20 HA PRO 20 2.476 1.207 4.624 128 1HB PRO 20 1HB PRO 20 2.987 -1.506 3.459 129 2HB PRO 20 2HB PRO 20 2.633 -1.028 5.121 130 1HG PRO 20 1HG PRO 20 0.756 -2.282 3.547 131 2HG PRO 20 2HG PRO 20 0.226 -0.920 4.577 132 1HD PRO 20 1HD PRO 20 1.120 -0.701 1.601 133 2HD PRO 20 2HD PRO 20 -0.444 -0.205 2.360 134 H ALA 21 H ALA 21 4.331 -0.318 4.189 135 HA ALA 21 HA ALA 21 6.782 -0.153 4.278 136 1HB ALA 21 1HB ALA 21 8.172 1.351 3.028 137 2HB ALA 21 2HB ALA 21 7.166 0.331 1.970 138 3HB ALA 21 3HB ALA 21 6.746 2.061 2.211 139 H LYS 22 H LYS 22 6.326 0.270 6.168 140 HA LYS 22 HA LYS 22 5.524 2.796 7.412 141 1HB LYS 22 1HB LYS 22 5.834 1.841 9.605 142 2HB LYS 22 2HB LYS 22 4.977 0.762 8.526 143 1HG LYS 22 1HG LYS 22 7.102 -0.635 8.248 144 2HG LYS 22 2HG LYS 22 7.942 0.466 9.323 145 1HD LYS 22 1HD LYS 22 7.355 -1.439 10.647 146 2HD LYS 22 2HD LYS 22 6.370 -0.105 11.200 147 1HE LYS 22 1HE LYS 22 4.981 -2.085 11.182 148 2HE LYS 22 2HE LYS 22 4.374 -1.040 9.905 149 1HZ LYS 22 1HZ LYS 22 6.170 -3.392 9.493 150 2HZ LYS 22 2HZ LYS 22 4.552 -3.340 9.165 151 3HZ LYS 22 3HZ LYS 22 5.603 -2.418 8.286 152 H ARG 23 H ARG 23 6.558 4.489 8.132 153 HA ARG 23 HA ARG 23 8.185 6.101 8.524 154 1HB ARG 23 1HB ARG 23 10.295 3.924 8.931 155 2HB ARG 23 2HB ARG 23 10.525 5.644 9.174 156 1HG ARG 23 1HG ARG 23 8.744 5.668 10.957 157 2HG ARG 23 2HG ARG 23 8.489 3.937 10.733 158 1HD ARG 23 1HD ARG 23 10.899 3.484 11.385 159 2HD ARG 23 2HD ARG 23 11.160 5.221 11.624 160 HE ARG 23 HE ARG 23 8.866 4.447 13.252 161 1HH1 ARG 23 2HH1 ARG 23 12.378 3.920 13.171 162 2HH1 ARG 23 1HH1 ARG 23 12.404 3.675 14.989 163 1HH2 ARG 23 1HH2 ARG 23 9.005 4.153 15.316 164 2HH2 ARG 23 2HH2 ARG 23 10.613 3.794 16.119 165 H LYS 24 H LYS 24 7.896 6.955 6.557 166 HA LYS 24 HA LYS 24 10.024 6.489 4.436 167 1HB LYS 24 1HB LYS 24 8.126 4.906 3.956 168 2HB LYS 24 2HB LYS 24 7.013 6.264 3.844 169 1HG LYS 24 1HG LYS 24 8.305 7.153 1.849 170 2HG LYS 24 2HG LYS 24 9.496 5.886 2.055 171 1HD LYS 24 1HD LYS 24 8.148 5.206 0.249 172 2HD LYS 24 2HD LYS 24 7.749 4.118 1.548 173 1HE LYS 24 1HE LYS 24 6.018 6.590 0.790 174 2HE LYS 24 2HE LYS 24 5.825 5.012 0.041 175 1HZ LYS 24 1HZ LYS 24 4.271 5.286 1.845 176 2HZ LYS 24 2HZ LYS 24 5.309 4.056 2.211 177 3HZ LYS 24 3HZ LYS 24 5.480 5.526 2.947 178 1HN NH2 24 1HN NH2 24 7.851 10.019 4.301 179 2HN NH2 24 2HN NH2 24 6.944 8.443 4.540 Start of MODEL 6 1 1H ACE 1 1HA ACE 1 -4.095 7.481 6.165 2 2H ACE 1 2HA ACE 1 -3.199 8.214 7.510 3 3H ACE 1 3HA ACE 1 -4.857 7.655 7.775 4 HA PRO 1 HA PRO 1 -7.001 8.151 7.323 5 1HB PRO 1 1HB PRO 1 -9.306 9.268 6.400 6 2HB PRO 1 2HB PRO 1 -8.415 9.912 7.786 7 1HG PRO 1 1HG PRO 1 -8.333 10.913 4.889 8 2HG PRO 1 2HG PRO 1 -8.572 11.876 6.367 9 1HD PRO 1 1HD PRO 1 -6.073 11.561 5.135 10 2HD PRO 1 2HD PRO 1 -6.236 11.799 6.901 11 H CYS 2 H CYS 2 -5.868 6.741 5.908 12 HA CYS 2 HA CYS 2 -6.708 6.191 3.146 13 1HB CYS 2 1HB CYS 2 -4.589 5.540 3.878 14 2HB CYS 2 2HB CYS 2 -5.172 4.398 5.119 15 HA PRO 3 HA PRO 3 -10.557 3.805 4.014 16 1HB PRO 3 1HB PRO 3 -9.798 2.124 1.585 17 2HB PRO 3 2HB PRO 3 -11.310 2.976 1.929 18 1HG PRO 3 1HG PRO 3 -9.515 3.994 0.130 19 2HG PRO 3 2HG PRO 3 -10.380 5.089 1.233 20 1HD PRO 3 1HD PRO 3 -7.506 4.034 1.528 21 2HD PRO 3 2HD PRO 3 -8.100 5.679 1.761 22 HA PRO 4 HA PRO 4 -8.738 0.094 6.128 23 1HB PRO 4 1HB PRO 4 -11.042 -1.204 7.030 24 2HB PRO 4 2HB PRO 4 -10.395 0.286 7.735 25 1HG PRO 4 1HG PRO 4 -12.634 0.027 5.663 26 2HG PRO 4 2HG PRO 4 -12.647 0.974 7.173 27 1HD PRO 4 1HD PRO 4 -12.080 2.120 4.709 28 2HD PRO 4 2HD PRO 4 -11.280 2.709 6.198 29 H VAL 5 H VAL 5 -10.958 -0.355 3.453 30 HA VAL 5 HA VAL 5 -10.092 -3.156 2.902 31 HB VAL 5 HB VAL 5 -11.639 -1.290 1.211 32 1HG1 VAL 5 1HG1 VAL 5 -12.266 -3.273 -0.248 33 2HG1 VAL 5 2HG1 VAL 5 -10.557 -2.860 -0.338 34 3HG1 VAL 5 3HG1 VAL 5 -11.067 -4.261 0.632 35 1HG2 VAL 5 1HG2 VAL 5 -12.639 -3.751 2.788 36 2HG2 VAL 5 2HG2 VAL 5 -12.979 -2.050 3.190 37 3HG2 VAL 5 3HG2 VAL 5 -13.642 -2.747 1.709 38 H CYS 6 H CYS 6 -9.085 0.052 1.651 39 HA CYS 6 HA CYS 6 -6.966 -0.853 -0.105 40 1HB CYS 6 1HB CYS 6 -7.714 1.598 0.403 41 2HB CYS 6 2HB CYS 6 -6.778 1.596 1.842 42 H VAL 7 H VAL 7 -7.001 -0.529 3.236 43 HA VAL 7 HA VAL 7 -4.105 -0.937 3.847 44 HB VAL 7 HB VAL 7 -6.488 -1.433 5.685 45 1HG1 VAL 7 1HG1 VAL 7 -3.506 -1.506 6.492 46 2HG1 VAL 7 2HG1 VAL 7 -4.886 -1.469 7.616 47 3HG1 VAL 7 3HG1 VAL 7 -4.656 -2.864 6.558 48 1HG2 VAL 7 1HG2 VAL 7 -5.739 0.710 6.787 49 2HG2 VAL 7 2HG2 VAL 7 -4.399 0.864 5.627 50 3HG2 VAL 7 3HG2 VAL 7 -6.076 0.999 5.078 51 H ALA 8 H ALA 8 -6.497 -3.263 3.015 52 HA ALA 8 HA ALA 8 -4.426 -5.481 2.787 53 1HB ALA 8 1HB ALA 8 -6.248 -6.842 1.781 54 2HB ALA 8 2HB ALA 8 -6.724 -6.217 3.375 55 3HB ALA 8 3HB ALA 8 -7.376 -5.473 1.893 56 H GLN 9 H GLN 9 -6.458 -3.453 0.516 57 HA GLN 9 HA GLN 9 -4.668 -4.254 -1.719 58 1HB GLN 9 1HB GLN 9 -6.595 -3.677 -3.231 59 2HB GLN 9 2HB GLN 9 -6.725 -5.144 -2.258 60 1HG GLN 9 1HG GLN 9 -8.396 -4.151 -0.797 61 2HG GLN 9 2HG GLN 9 -8.144 -2.546 -1.459 62 1HE2 GLN 9 1HE2 GLN 9 -9.715 -5.606 -1.991 63 2HE2 GLN 9 2HE2 GLN 9 -10.644 -5.075 -3.483 64 H CYS 10 H CYS 10 -3.129 -2.548 -1.527 65 HA CYS 10 HA CYS 10 -4.222 0.231 -1.748 66 1HB CYS 10 1HB CYS 10 -2.143 -0.548 -0.255 67 2HB CYS 10 2HB CYS 10 -1.193 -0.239 -1.719 68 H VAL 11 H VAL 11 -5.097 0.214 -3.497 69 HA VAL 11 HA VAL 11 -3.870 0.082 -6.132 70 HB VAL 11 HB VAL 11 -6.133 -0.078 -6.891 71 1HG1 VAL 11 1HG1 VAL 11 -5.642 -1.887 -4.462 72 2HG1 VAL 11 2HG1 VAL 11 -6.740 -2.246 -5.800 73 3HG1 VAL 11 3HG1 VAL 11 -4.971 -2.122 -6.073 74 1HG2 VAL 11 1HG2 VAL 11 -7.339 1.442 -5.225 75 2HG2 VAL 11 2HG2 VAL 11 -8.131 -0.151 -5.372 76 3HG2 VAL 11 3HG2 VAL 11 -7.113 0.220 -3.963 77 HA PRO 12 HA PRO 12 -4.032 4.387 -7.298 78 1HB PRO 12 1HB PRO 12 -5.682 3.676 -9.796 79 2HB PRO 12 2HB PRO 12 -4.152 4.573 -9.720 80 1HG PRO 12 1HG PRO 12 -4.208 1.949 -10.511 81 2HG PRO 12 2HG PRO 12 -2.883 2.545 -9.484 82 1HD PRO 12 1HD PRO 12 -5.294 0.872 -8.576 83 2HD PRO 12 2HD PRO 12 -3.636 0.756 -8.096 84 H THR 13 H THR 13 -7.189 3.037 -7.243 85 HA THR 13 HA THR 13 -8.594 5.669 -6.847 86 HB THR 13 HB THR 13 -10.502 4.391 -5.927 87 HG1 THR 13 HG1 THR 13 -10.430 2.147 -6.015 88 1HG2 THR 13 1HG2 THR 13 -11.218 3.201 -7.946 89 2HG2 THR 13 2HG2 THR 13 -10.391 4.709 -8.410 90 3HG2 THR 13 3HG2 THR 13 -9.550 3.145 -8.572 91 H CYS 14 H CYS 14 -6.533 3.760 -4.920 92 HA CYS 14 HA CYS 14 -7.479 4.925 -2.271 93 1HB CYS 14 1HB CYS 14 -7.232 2.999 -1.641 94 2HB CYS 14 2HB CYS 14 -6.071 2.455 -2.860 95 HA PRO 15 HA PRO 15 -5.018 8.385 -2.658 96 1HB PRO 15 1HB PRO 15 -4.440 9.063 0.029 97 2HB PRO 15 2HB PRO 15 -5.975 9.286 -0.805 98 1HG PRO 15 1HG PRO 15 -5.201 7.099 1.136 99 2HG PRO 15 2HG PRO 15 -6.764 7.887 0.958 100 1HD PRO 15 1HD PRO 15 -6.279 5.328 -0.174 101 2HD PRO 15 2HD PRO 15 -7.394 6.424 -0.832 102 H GLN 16 H GLN 16 -3.018 9.513 -2.479 103 HA GLN 16 HA GLN 16 -0.801 7.720 -2.835 104 1HB GLN 16 1HB GLN 16 -0.809 10.792 -2.976 105 2HB GLN 16 2HB GLN 16 0.574 9.801 -3.431 106 1HG GLN 16 1HG GLN 16 -0.774 8.649 -5.215 107 2HG GLN 16 2HG GLN 16 -2.179 9.625 -4.816 108 1HE2 GLN 16 1HE2 GLN 16 -2.197 11.831 -5.463 109 2HE2 GLN 16 2HE2 GLN 16 -0.937 12.507 -6.613 110 H TYR 17 H TYR 17 -1.411 9.753 -0.091 111 HA TYR 17 HA TYR 17 0.999 9.069 1.409 112 1HB TYR 17 1HB TYR 17 -0.369 9.720 3.298 113 2HB TYR 17 2HB TYR 17 -0.303 10.944 2.099 114 HD1 TYR 17 HD1 TYR 17 -2.554 8.254 3.534 115 HD2 TYR 17 HD2 TYR 17 -2.378 11.929 1.298 116 HE1 TYR 17 HE1 TYR 17 -4.986 8.444 3.642 117 HE2 TYR 17 HE2 TYR 17 -4.820 12.138 1.472 118 HH TYR 17 HH TYR 17 -6.777 9.652 3.122 119 H CYS 18 H CYS 18 -1.841 7.159 0.435 120 HA CYS 18 HA CYS 18 -1.387 5.146 2.513 121 1HB CYS 18 1HB CYS 18 -3.721 5.741 1.680 122 2HB CYS 18 2HB CYS 18 -3.387 4.829 0.221 123 H CYS 19 H CYS 19 -1.100 5.323 -0.943 124 HA CYS 19 HA CYS 19 0.343 2.635 -1.122 125 1HB CYS 19 1HB CYS 19 -0.607 4.331 -3.472 126 2HB CYS 19 2HB CYS 19 -0.045 2.647 -3.468 127 HA PRO 20 HA PRO 20 4.511 4.628 -2.222 128 1HB PRO 20 1HB PRO 20 4.812 1.645 -2.777 129 2HB PRO 20 2HB PRO 20 5.939 2.725 -1.973 130 1HG PRO 20 1HG PRO 20 4.486 0.917 -0.549 131 2HG PRO 20 2HG PRO 20 4.610 2.575 0.118 132 1HD PRO 20 1HD PRO 20 2.374 1.528 -1.778 133 2HD PRO 20 2HD PRO 20 2.188 2.189 -0.094 134 H ALA 21 H ALA 21 5.520 3.301 -3.897 135 HA ALA 21 HA ALA 21 4.248 2.364 -6.246 136 1HB ALA 21 1HB ALA 21 5.182 3.553 -8.146 137 2HB ALA 21 2HB ALA 21 4.125 4.610 -7.177 138 3HB ALA 21 3HB ALA 21 5.911 4.791 -7.077 139 H LYS 22 H LYS 22 5.233 0.817 -5.468 140 HA LYS 22 HA LYS 22 8.233 0.450 -5.282 141 1HB LYS 22 1HB LYS 22 7.881 -1.712 -4.264 142 2HB LYS 22 2HB LYS 22 7.026 -0.418 -3.457 143 1HG LYS 22 1HG LYS 22 4.844 -1.239 -4.637 144 2HG LYS 22 2HG LYS 22 5.775 -2.596 -5.240 145 1HD LYS 22 1HD LYS 22 4.647 -3.415 -3.339 146 2HD LYS 22 2HD LYS 22 6.324 -3.268 -2.843 147 1HE LYS 22 1HE LYS 22 5.763 -1.081 -1.642 148 2HE LYS 22 2HE LYS 22 4.090 -1.207 -2.193 149 1HZ LYS 22 1HZ LYS 22 4.344 -2.057 0.049 150 2HZ LYS 22 2HZ LYS 22 3.896 -3.295 -0.944 151 3HZ LYS 22 3HZ LYS 22 5.462 -3.178 -0.428 152 H ARG 23 H ARG 23 9.200 0.304 -7.146 153 HA ARG 23 HA ARG 23 8.542 -1.793 -9.199 154 1HB ARG 23 1HB ARG 23 8.159 -0.225 -11.075 155 2HB ARG 23 2HB ARG 23 6.903 -0.197 -9.859 156 1HG ARG 23 1HG ARG 23 7.945 1.964 -8.906 157 2HG ARG 23 2HG ARG 23 9.054 1.970 -10.278 158 1HD ARG 23 1HD ARG 23 7.092 2.097 -11.874 159 2HD ARG 23 2HD ARG 23 5.974 1.992 -10.504 160 HE ARG 23 HE ARG 23 7.836 4.259 -10.120 161 1HH1 ARG 23 2HH1 ARG 23 4.917 3.350 -11.930 162 2HH1 ARG 23 1HH1 ARG 23 4.412 5.112 -12.030 163 1HH2 ARG 23 1HH2 ARG 23 7.168 6.225 -10.292 164 2HH2 ARG 23 2HH2 ARG 23 5.606 6.629 -11.168 165 H LYS 24 H LYS 24 10.344 -2.521 -9.992 166 HA LYS 24 HA LYS 24 12.712 -0.731 -10.552 167 1HB LYS 24 1HB LYS 24 13.016 -1.542 -8.161 168 2HB LYS 24 2HB LYS 24 13.018 -3.194 -8.732 169 1HG LYS 24 1HG LYS 24 15.290 -2.581 -8.365 170 2HG LYS 24 2HG LYS 24 15.107 -2.715 -10.107 171 1HD LYS 24 1HD LYS 24 14.931 -0.181 -10.268 172 2HD LYS 24 2HD LYS 24 15.069 -0.064 -8.508 173 1HE LYS 24 1HE LYS 24 17.379 -1.122 -8.625 174 2HE LYS 24 2HE LYS 24 17.236 -1.248 -10.385 175 1HZ LYS 24 1HZ LYS 24 17.173 1.305 -8.847 176 2HZ LYS 24 2HZ LYS 24 18.446 0.734 -9.735 177 3HZ LYS 24 3HZ LYS 24 17.045 1.185 -10.487 178 1HN NH2 24 1HN NH2 24 12.215 -4.350 -10.561 179 2HN NH2 24 2HN NH2 24 12.563 -4.455 -12.360 Start of MODEL 7 1 1H ACE 1 1HA ACE 1 -7.515 10.250 0.009 2 2H ACE 1 2HA ACE 1 -8.820 9.029 -0.030 3 3H ACE 1 3HA ACE 1 -8.832 10.387 -1.174 4 HA PRO 1 HA PRO 1 -7.291 10.083 2.385 5 1HB PRO 1 1HB PRO 1 -8.794 9.994 5.030 6 2HB PRO 1 2HB PRO 1 -7.118 10.486 4.709 7 1HG PRO 1 1HG PRO 1 -8.952 12.397 5.143 8 2HG PRO 1 2HG PRO 1 -7.835 12.607 3.757 9 1HD PRO 1 1HD PRO 1 -10.674 11.365 3.686 10 2HD PRO 1 2HD PRO 1 -10.048 12.761 2.730 11 H CYS 2 H CYS 2 -7.013 8.400 3.975 12 HA CYS 2 HA CYS 2 -7.122 6.251 2.163 13 1HB CYS 2 1HB CYS 2 -5.204 6.367 3.061 14 2HB CYS 2 2HB CYS 2 -5.702 6.440 4.780 15 HA PRO 3 HA PRO 3 -10.755 3.811 3.674 16 1HB PRO 3 1HB PRO 3 -10.033 1.921 1.425 17 2HB PRO 3 2HB PRO 3 -11.557 2.762 1.754 18 1HG PRO 3 1HG PRO 3 -9.873 3.547 -0.292 19 2HG PRO 3 2HG PRO 3 -10.836 4.732 0.624 20 1HD PRO 3 1HD PRO 3 -7.848 4.081 1.005 21 2HD PRO 3 2HD PRO 3 -8.662 5.646 0.982 22 HA PRO 4 HA PRO 4 -8.239 0.736 6.099 23 1HB PRO 4 1HB PRO 4 -10.972 -0.587 6.533 24 2HB PRO 4 2HB PRO 4 -9.694 -0.258 7.723 25 1HG PRO 4 1HG PRO 4 -11.846 1.397 7.581 26 2HG PRO 4 2HG PRO 4 -10.223 2.108 7.762 27 1HD PRO 4 1HD PRO 4 -11.896 1.889 5.201 28 2HD PRO 4 2HD PRO 4 -10.912 3.255 5.811 29 H VAL 5 H VAL 5 -10.503 -0.571 3.681 30 HA VAL 5 HA VAL 5 -9.069 -3.171 3.376 31 HB VAL 5 HB VAL 5 -10.999 -1.921 1.516 32 1HG1 VAL 5 1HG1 VAL 5 -9.642 -3.580 0.248 33 2HG1 VAL 5 2HG1 VAL 5 -9.938 -4.813 1.492 34 3HG1 VAL 5 3HG1 VAL 5 -11.276 -4.217 0.475 35 1HG2 VAL 5 1HG2 VAL 5 -12.147 -2.491 3.661 36 2HG2 VAL 5 2HG2 VAL 5 -12.693 -3.586 2.383 37 3HG2 VAL 5 3HG2 VAL 5 -11.501 -4.148 3.587 38 H CYS 6 H CYS 6 -8.904 -0.043 1.584 39 HA CYS 6 HA CYS 6 -6.669 -0.867 -0.107 40 1HB CYS 6 1HB CYS 6 -7.860 1.808 0.612 41 2HB CYS 6 2HB CYS 6 -6.253 1.814 -0.085 42 H VAL 7 H VAL 7 -6.573 -0.033 3.216 43 HA VAL 7 HA VAL 7 -3.689 0.599 3.436 44 HB VAL 7 HB VAL 7 -5.522 -0.629 5.539 45 1HG1 VAL 7 1HG1 VAL 7 -2.638 0.408 5.953 46 2HG1 VAL 7 2HG1 VAL 7 -3.780 -0.039 7.252 47 3HG1 VAL 7 3HG1 VAL 7 -3.190 -1.274 6.136 48 1HG2 VAL 7 1HG2 VAL 7 -4.405 2.250 5.259 49 2HG2 VAL 7 2HG2 VAL 7 -6.087 1.765 4.946 50 3HG2 VAL 7 3HG2 VAL 7 -5.441 1.664 6.585 51 H ALA 8 H ALA 8 -5.366 -2.420 3.306 52 HA ALA 8 HA ALA 8 -2.881 -4.087 2.839 53 1HB ALA 8 1HB ALA 8 -4.523 -5.934 2.365 54 2HB ALA 8 2HB ALA 8 -4.848 -5.167 3.930 55 3HB ALA 8 3HB ALA 8 -5.881 -4.802 2.535 56 H GLN 9 H GLN 9 -5.698 -3.106 0.801 57 HA GLN 9 HA GLN 9 -4.288 -3.945 -1.634 58 1HB GLN 9 1HB GLN 9 -7.247 -3.210 -1.286 59 2HB GLN 9 2HB GLN 9 -6.557 -4.127 -2.608 60 1HG GLN 9 1HG GLN 9 -6.801 -5.034 0.328 61 2HG GLN 9 2HG GLN 9 -7.945 -5.376 -0.940 62 1HE2 GLN 9 1HE2 GLN 9 -4.917 -6.362 0.440 63 2HE2 GLN 9 2HE2 GLN 9 -4.627 -7.765 -0.703 64 H CYS 10 H CYS 10 -2.975 -2.029 -1.828 65 HA CYS 10 HA CYS 10 -4.439 0.589 -2.101 66 1HB CYS 10 1HB CYS 10 -2.374 0.338 -0.664 67 2HB CYS 10 2HB CYS 10 -1.385 -0.011 -2.092 68 H VAL 11 H VAL 11 -5.404 0.264 -3.775 69 HA VAL 11 HA VAL 11 -4.394 0.227 -6.501 70 HB VAL 11 HB VAL 11 -6.676 -0.028 -7.116 71 1HG1 VAL 11 1HG1 VAL 11 -7.175 -2.169 -5.914 72 2HG1 VAL 11 2HG1 VAL 11 -5.402 -2.007 -6.223 73 3HG1 VAL 11 3HG1 VAL 11 -6.059 -1.715 -4.620 74 1HG2 VAL 11 1HG2 VAL 11 -7.761 1.537 -5.307 75 2HG2 VAL 11 2HG2 VAL 11 -8.612 -0.013 -5.542 76 3HG2 VAL 11 3HG2 VAL 11 -7.545 0.219 -4.147 77 HA PRO 12 HA PRO 12 -4.919 4.553 -7.503 78 1HB PRO 12 1HB PRO 12 -6.458 3.807 -10.069 79 2HB PRO 12 2HB PRO 12 -4.960 4.754 -9.954 80 1HG PRO 12 1HG PRO 12 -4.941 2.140 -10.817 81 2HG PRO 12 2HG PRO 12 -3.623 2.766 -9.804 82 1HD PRO 12 1HD PRO 12 -5.951 0.976 -8.877 83 2HD PRO 12 2HD PRO 12 -4.282 0.930 -8.442 84 H THR 13 H THR 13 -7.881 2.996 -7.074 85 HA THR 13 HA THR 13 -9.367 5.582 -6.837 86 HB THR 13 HB THR 13 -11.047 4.439 -5.444 87 HG1 THR 13 HG1 THR 13 -9.645 2.970 -4.476 88 1HG2 THR 13 1HG2 THR 13 -12.019 2.897 -7.093 89 2HG2 THR 13 2HG2 THR 13 -11.368 4.325 -7.924 90 3HG2 THR 13 3HG2 THR 13 -10.480 2.783 -7.975 91 H CYS 14 H CYS 14 -7.114 3.877 -4.780 92 HA CYS 14 HA CYS 14 -7.608 5.806 -2.516 93 1HB CYS 14 1HB CYS 14 -6.750 3.863 -1.245 94 2HB CYS 14 2HB CYS 14 -8.304 3.704 -2.114 95 HA PRO 15 HA PRO 15 -3.782 7.808 -2.932 96 1HB PRO 15 1HB PRO 15 -3.389 8.835 -0.379 97 2HB PRO 15 2HB PRO 15 -4.729 9.284 -1.435 98 1HG PRO 15 1HG PRO 15 -4.745 7.260 0.854 99 2HG PRO 15 2HG PRO 15 -5.919 8.554 0.542 100 1HD PRO 15 1HD PRO 15 -6.483 5.955 -0.362 101 2HD PRO 15 2HD PRO 15 -6.955 7.351 -1.246 102 H GLN 16 H GLN 16 -1.600 8.186 -2.216 103 HA GLN 16 HA GLN 16 -0.135 5.737 -1.760 104 1HB GLN 16 1HB GLN 16 1.000 8.568 -1.989 105 2HB GLN 16 2HB GLN 16 1.986 7.122 -1.958 106 1HG GLN 16 1HG GLN 16 -0.056 7.848 -4.153 107 2HG GLN 16 2HG GLN 16 1.681 7.997 -4.255 108 1HE2 GLN 16 1HE2 GLN 16 -0.925 5.872 -4.782 109 2HE2 GLN 16 2HE2 GLN 16 0.077 4.383 -5.164 110 H TYR 17 H TYR 17 -0.924 8.167 0.590 111 HA TYR 17 HA TYR 17 0.590 6.891 2.772 112 1HB TYR 17 1HB TYR 17 -0.852 8.241 4.154 113 2HB TYR 17 2HB TYR 17 0.075 9.168 3.056 114 HD1 TYR 17 HD1 TYR 17 -3.394 8.165 4.035 115 HD2 TYR 17 HD2 TYR 17 -1.049 10.604 1.366 116 HE1 TYR 17 HE1 TYR 17 -5.352 9.534 3.542 117 HE2 TYR 17 HE2 TYR 17 -3.028 11.952 0.871 118 HH TYR 17 HH TYR 17 -5.162 12.307 1.283 119 H CYS 18 H CYS 18 -2.227 5.971 0.961 120 HA CYS 18 HA CYS 18 -3.119 4.005 2.943 121 1HB CYS 18 1HB CYS 18 -4.508 5.130 0.800 122 2HB CYS 18 2HB CYS 18 -4.101 3.582 0.127 123 H CYS 19 H CYS 19 -0.717 4.174 0.497 124 HA CYS 19 HA CYS 19 -0.394 1.225 0.052 125 1HB CYS 19 1HB CYS 19 1.434 3.517 -0.794 126 2HB CYS 19 2HB CYS 19 1.718 1.810 -1.122 127 HA PRO 20 HA PRO 20 2.723 0.738 3.580 128 1HB PRO 20 1HB PRO 20 2.523 -1.942 3.763 129 2HB PRO 20 2HB PRO 20 1.176 -0.954 4.255 130 1HG PRO 20 1HG PRO 20 1.472 -2.536 1.685 131 2HG PRO 20 2HG PRO 20 0.032 -2.342 2.719 132 1HD PRO 20 1HD PRO 20 0.884 -0.738 0.418 133 2HD PRO 20 2HD PRO 20 -0.585 -0.453 1.445 134 H ALA 21 H ALA 21 3.943 -1.283 3.178 135 HA ALA 21 HA ALA 21 4.785 -2.121 0.594 136 1HB ALA 21 1HB ALA 21 7.196 -2.323 0.689 137 2HB ALA 21 2HB ALA 21 6.671 -0.609 0.707 138 3HB ALA 21 3HB ALA 21 7.254 -1.394 2.226 139 H LYS 22 H LYS 22 3.431 -3.271 1.774 140 HA LYS 22 HA LYS 22 4.003 -5.145 3.890 141 1HB LYS 22 1HB LYS 22 1.914 -6.284 3.538 142 2HB LYS 22 2HB LYS 22 1.720 -4.550 3.430 143 1HG LYS 22 1HG LYS 22 1.681 -4.777 0.858 144 2HG LYS 22 2HG LYS 22 1.717 -6.516 1.042 145 1HD LYS 22 1HD LYS 22 -0.473 -4.661 2.161 146 2HD LYS 22 2HD LYS 22 -0.581 -5.503 0.635 147 1HE LYS 22 1HE LYS 22 -0.396 -6.913 3.389 148 2HE LYS 22 2HE LYS 22 -1.891 -6.582 2.517 149 1HZ LYS 22 1HZ LYS 22 -1.149 -8.826 2.104 150 2HZ LYS 22 2HZ LYS 22 -1.094 -7.983 0.686 151 3HZ LYS 22 3HZ LYS 22 0.302 -8.325 1.501 152 H ARG 23 H ARG 23 4.963 -7.028 4.066 153 HA ARG 23 HA ARG 23 6.088 -8.419 1.618 154 1HB ARG 23 1HB ARG 23 7.609 -7.767 3.512 155 2HB ARG 23 2HB ARG 23 6.722 -8.815 4.601 156 1HG ARG 23 1HG ARG 23 8.715 -9.973 3.980 157 2HG ARG 23 2HG ARG 23 7.392 -10.826 3.202 158 1HD ARG 23 1HD ARG 23 7.965 -9.566 0.995 159 2HD ARG 23 2HD ARG 23 9.309 -8.819 1.839 160 HE ARG 23 HE ARG 23 10.549 -10.897 1.819 161 1HH1 ARG 23 2HH1 ARG 23 7.274 -11.454 0.553 162 2HH1 ARG 23 1HH1 ARG 23 7.790 -13.082 -0.112 163 1HH2 ARG 23 1HH2 ARG 23 11.026 -12.763 1.033 164 2HH2 ARG 23 2HH2 ARG 23 9.782 -13.779 0.151 165 H LYS 24 H LYS 24 4.870 -9.940 0.766 166 HA LYS 24 HA LYS 24 3.643 -12.130 2.462 167 1HB LYS 24 1HB LYS 24 1.840 -10.361 2.169 168 2HB LYS 24 2HB LYS 24 1.923 -10.562 0.426 169 1HG LYS 24 1HG LYS 24 1.229 -12.993 0.688 170 2HG LYS 24 2HG LYS 24 1.211 -12.799 2.443 171 1HD LYS 24 1HD LYS 24 -0.615 -11.046 2.231 172 2HD LYS 24 2HD LYS 24 -0.556 -11.204 0.484 173 1HE LYS 24 1HE LYS 24 -2.462 -12.479 1.191 174 2HE LYS 24 2HE LYS 24 -1.257 -13.653 0.672 175 1HZ LYS 24 1HZ LYS 24 -1.813 -12.896 3.513 176 2HZ LYS 24 2HZ LYS 24 -2.315 -14.283 2.771 177 3HZ LYS 24 3HZ LYS 24 -0.707 -14.025 3.033 178 1HN NH2 24 1HN NH2 24 4.850 -14.187 -0.195 179 2HN NH2 24 2HN NH2 24 4.565 -13.902 1.595 Start of MODEL 8 1 1H ACE 1 1HA ACE 1 -9.593 10.612 -0.202 2 2H ACE 1 2HA ACE 1 -8.171 10.273 0.811 3 3H ACE 1 3HA ACE 1 -9.569 9.156 0.815 4 HA PRO 1 HA PRO 1 -7.534 10.182 3.058 5 1HB PRO 1 1HB PRO 1 -8.602 9.950 5.891 6 2HB PRO 1 2HB PRO 1 -7.006 10.500 5.330 7 1HG PRO 1 1HG PRO 1 -8.786 12.347 6.119 8 2HG PRO 1 2HG PRO 1 -7.906 12.637 4.591 9 1HD PRO 1 1HD PRO 1 -10.700 11.345 4.920 10 2HD PRO 1 2HD PRO 1 -10.245 12.770 3.915 11 H CYS 2 H CYS 2 -6.978 8.472 4.555 12 HA CYS 2 HA CYS 2 -7.066 6.359 2.762 13 1HB CYS 2 1HB CYS 2 -5.197 6.536 3.761 14 2HB CYS 2 2HB CYS 2 -5.753 6.465 5.469 15 HA PRO 3 HA PRO 3 -10.606 3.679 4.145 16 1HB PRO 3 1HB PRO 3 -9.771 1.969 1.802 17 2HB PRO 3 2HB PRO 3 -11.332 2.709 2.154 18 1HG PRO 3 1HG PRO 3 -9.674 3.671 0.160 19 2HG PRO 3 2HG PRO 3 -10.712 4.758 1.110 20 1HD PRO 3 1HD PRO 3 -7.697 4.250 1.515 21 2HD PRO 3 2HD PRO 3 -8.581 5.774 1.544 22 HA PRO 4 HA PRO 4 -7.706 0.637 6.256 23 1HB PRO 4 1HB PRO 4 -10.366 -0.618 7.112 24 2HB PRO 4 2HB PRO 4 -8.923 -0.290 8.094 25 1HG PRO 4 1HG PRO 4 -11.076 1.366 8.256 26 2HG PRO 4 2HG PRO 4 -9.446 2.076 8.209 27 1HD PRO 4 1HD PRO 4 -11.447 1.830 5.891 28 2HD PRO 4 2HD PRO 4 -10.425 3.224 6.366 29 H VAL 5 H VAL 5 -10.288 -0.386 4.087 30 HA VAL 5 HA VAL 5 -9.065 -3.057 3.590 31 HB VAL 5 HB VAL 5 -11.520 -2.729 3.352 32 1HG1 VAL 5 1HG1 VAL 5 -10.962 -1.172 0.742 33 2HG1 VAL 5 2HG1 VAL 5 -12.553 -1.703 1.349 34 3HG1 VAL 5 3HG1 VAL 5 -11.631 -0.478 2.236 35 1HG2 VAL 5 1HG2 VAL 5 -11.850 -4.156 1.384 36 2HG2 VAL 5 2HG2 VAL 5 -10.228 -3.763 0.763 37 3HG2 VAL 5 3HG2 VAL 5 -10.409 -4.680 2.277 38 H CYS 6 H CYS 6 -8.738 0.114 2.013 39 HA CYS 6 HA CYS 6 -6.917 -0.759 -0.106 40 1HB CYS 6 1HB CYS 6 -7.850 1.621 0.242 41 2HB CYS 6 2HB CYS 6 -6.733 1.900 1.518 42 H VAL 7 H VAL 7 -6.411 -0.015 3.145 43 HA VAL 7 HA VAL 7 -3.445 -0.064 3.265 44 HB VAL 7 HB VAL 7 -5.294 -0.802 5.582 45 1HG1 VAL 7 1HG1 VAL 7 -3.369 -0.320 7.109 46 2HG1 VAL 7 2HG1 VAL 7 -3.019 -1.709 6.071 47 3HG1 VAL 7 3HG1 VAL 7 -2.279 -0.131 5.710 48 1HG2 VAL 7 1HG2 VAL 7 -4.794 1.558 6.394 49 2HG2 VAL 7 2HG2 VAL 7 -3.863 1.874 4.914 50 3HG2 VAL 7 3HG2 VAL 7 -5.613 1.580 4.833 51 H ALA 8 H ALA 8 -5.592 -2.746 3.055 52 HA ALA 8 HA ALA 8 -3.284 -4.681 2.575 53 1HB ALA 8 1HB ALA 8 -5.054 -6.380 2.071 54 2HB ALA 8 2HB ALA 8 -5.255 -5.685 3.693 55 3HB ALA 8 3HB ALA 8 -6.323 -5.169 2.368 56 H GLN 9 H GLN 9 -6.007 -3.185 0.703 57 HA GLN 9 HA GLN 9 -4.834 -4.152 -1.834 58 1HB GLN 9 1HB GLN 9 -7.670 -3.060 -1.417 59 2HB GLN 9 2HB GLN 9 -7.112 -4.054 -2.740 60 1HG GLN 9 1HG GLN 9 -7.497 -4.902 0.190 61 2HG GLN 9 2HG GLN 9 -8.671 -5.099 -1.081 62 1HE2 GLN 9 1HE2 GLN 9 -8.356 -6.814 -2.612 63 2HE2 GLN 9 2HE2 GLN 9 -7.079 -8.107 -2.370 64 H CYS 10 H CYS 10 -3.303 -2.398 -2.044 65 HA CYS 10 HA CYS 10 -4.516 0.366 -2.226 66 1HB CYS 10 1HB CYS 10 -2.325 -0.215 -0.871 67 2HB CYS 10 2HB CYS 10 -1.482 -0.166 -2.426 68 H VAL 11 H VAL 11 -5.561 0.205 -3.828 69 HA VAL 11 HA VAL 11 -4.695 -0.117 -6.570 70 HB VAL 11 HB VAL 11 -7.019 0.050 -7.108 71 1HG1 VAL 11 1HG1 VAL 11 -7.820 -1.938 -5.837 72 2HG1 VAL 11 2HG1 VAL 11 -6.066 -2.095 -6.204 73 3HG1 VAL 11 3HG1 VAL 11 -6.600 -1.663 -4.587 74 1HG2 VAL 11 1HG2 VAL 11 -8.828 0.361 -5.369 75 2HG2 VAL 11 2HG2 VAL 11 -7.606 0.691 -4.121 76 3HG2 VAL 11 3HG2 VAL 11 -7.825 1.836 -5.464 77 HA PRO 12 HA PRO 12 -4.280 4.098 -8.044 78 1HB PRO 12 1HB PRO 12 -6.191 3.486 -10.368 79 2HB PRO 12 2HB PRO 12 -4.530 4.102 -10.449 80 1HG PRO 12 1HG PRO 12 -5.090 1.479 -11.033 81 2HG PRO 12 2HG PRO 12 -3.605 1.903 -10.150 82 1HD PRO 12 1HD PRO 12 -6.191 0.757 -8.935 83 2HD PRO 12 2HD PRO 12 -4.547 0.358 -8.586 84 H THR 13 H THR 13 -7.558 3.156 -7.670 85 HA THR 13 HA THR 13 -8.644 5.936 -7.407 86 HB THR 13 HB THR 13 -9.791 3.273 -6.364 87 HG1 THR 13 HG1 THR 13 -10.378 4.797 -8.680 88 1HG2 THR 13 1HG2 THR 13 -10.943 5.171 -5.205 89 2HG2 THR 13 2HG2 THR 13 -11.221 5.986 -6.767 90 3HG2 THR 13 3HG2 THR 13 -12.022 4.437 -6.406 91 H CYS 14 H CYS 14 -6.600 4.015 -5.425 92 HA CYS 14 HA CYS 14 -7.596 5.191 -2.819 93 1HB CYS 14 1HB CYS 14 -7.467 3.243 -2.187 94 2HB CYS 14 2HB CYS 14 -6.272 2.680 -3.366 95 HA PRO 15 HA PRO 15 -4.399 8.326 -2.436 96 1HB PRO 15 1HB PRO 15 -4.230 7.745 0.525 97 2HB PRO 15 2HB PRO 15 -4.715 9.213 -0.310 98 1HG PRO 15 1HG PRO 15 -6.519 7.505 0.969 99 2HG PRO 15 2HG PRO 15 -6.950 8.597 -0.355 100 1HD PRO 15 1HD PRO 15 -6.688 5.552 -0.579 101 2HD PRO 15 2HD PRO 15 -7.599 6.688 -1.481 102 H GLN 16 H GLN 16 -2.176 8.643 -2.125 103 HA GLN 16 HA GLN 16 -0.493 6.311 -2.042 104 1HB GLN 16 1HB GLN 16 -0.129 8.411 -3.455 105 2HB GLN 16 2HB GLN 16 0.427 9.247 -2.026 106 1HG GLN 16 1HG GLN 16 1.736 6.713 -3.225 107 2HG GLN 16 2HG GLN 16 2.181 8.336 -3.692 108 1HE2 GLN 16 1HE2 GLN 16 2.961 9.793 -1.836 109 2HE2 GLN 16 2HE2 GLN 16 4.033 8.972 -0.594 110 H TYR 17 H TYR 17 -0.977 8.753 0.394 111 HA TYR 17 HA TYR 17 0.663 7.591 2.517 112 1HB TYR 17 1HB TYR 17 -0.707 8.988 3.924 113 2HB TYR 17 2HB TYR 17 -0.011 9.881 2.642 114 HD1 TYR 17 HD1 TYR 17 -1.453 11.091 1.032 115 HD2 TYR 17 HD2 TYR 17 -3.253 8.591 4.052 116 HE1 TYR 17 HE1 TYR 17 -3.620 12.144 0.626 117 HE2 TYR 17 HE2 TYR 17 -5.402 9.653 3.630 118 HH TYR 17 HH TYR 17 -5.750 12.243 1.184 119 H CYS 18 H CYS 18 -2.203 6.362 0.979 120 HA CYS 18 HA CYS 18 -3.029 4.795 3.323 121 1HB CYS 18 1HB CYS 18 -4.708 5.796 1.612 122 2HB CYS 18 2HB CYS 18 -4.223 4.493 0.543 123 H CYS 19 H CYS 19 -1.157 4.353 0.462 124 HA CYS 19 HA CYS 19 -0.797 1.368 0.510 125 1HB CYS 19 1HB CYS 19 1.152 3.447 -0.607 126 2HB CYS 19 2HB CYS 19 1.190 1.693 -0.819 127 HA PRO 20 HA PRO 20 2.001 1.273 4.271 128 1HB PRO 20 1HB PRO 20 2.428 -1.453 3.014 129 2HB PRO 20 2HB PRO 20 2.159 -1.039 4.708 130 1HG PRO 20 1HG PRO 20 0.166 -2.123 3.202 131 2HG PRO 20 2HG PRO 20 -0.246 -0.769 4.300 132 1HD PRO 20 1HD PRO 20 0.539 -0.523 1.304 133 2HD PRO 20 2HD PRO 20 -0.978 0.041 2.128 134 H ALA 21 H ALA 21 3.791 -0.230 3.988 135 HA ALA 21 HA ALA 21 6.044 -0.681 3.002 136 1HB ALA 21 1HB ALA 21 7.683 1.043 2.382 137 2HB ALA 21 2HB ALA 21 6.252 1.039 1.327 138 3HB ALA 21 3HB ALA 21 6.435 2.316 2.579 139 H LYS 22 H LYS 22 6.174 -1.371 4.874 140 HA LYS 22 HA LYS 22 6.488 -1.759 7.219 141 1HB LYS 22 1HB LYS 22 8.551 0.504 7.082 142 2HB LYS 22 2HB LYS 22 8.279 -0.527 8.475 143 1HG LYS 22 1HG LYS 22 8.884 -2.571 7.135 144 2HG LYS 22 2HG LYS 22 9.194 -1.554 5.720 145 1HD LYS 22 1HD LYS 22 10.993 -0.316 7.001 146 2HD LYS 22 2HD LYS 22 10.682 -1.325 8.417 147 1HE LYS 22 1HE LYS 22 11.332 -3.395 7.082 148 2HE LYS 22 2HE LYS 22 11.634 -2.382 5.661 149 1HZ LYS 22 1HZ LYS 22 13.679 -2.821 6.856 150 2HZ LYS 22 2HZ LYS 22 13.354 -1.204 6.943 151 3HZ LYS 22 3HZ LYS 22 13.084 -2.171 8.256 152 H ARG 23 H ARG 23 4.217 -0.895 6.990 153 HA ARG 23 HA ARG 23 2.392 0.203 7.780 154 1HB ARG 23 1HB ARG 23 3.080 -0.514 9.986 155 2HB ARG 23 2HB ARG 23 4.080 0.904 10.216 156 1HG ARG 23 1HG ARG 23 2.014 1.117 11.490 157 2HG ARG 23 2HG ARG 23 2.129 2.391 10.294 158 1HD ARG 23 1HD ARG 23 0.526 1.089 8.781 159 2HD ARG 23 2HD ARG 23 0.361 -0.143 10.039 160 HE ARG 23 HE ARG 23 -0.362 2.051 11.524 161 1HH1 ARG 23 2HH1 ARG 23 -1.345 1.277 8.196 162 2HH1 ARG 23 1HH1 ARG 23 -2.922 2.187 8.441 163 1HH2 ARG 23 1HH2 ARG 23 -2.181 3.052 11.687 164 2HH2 ARG 23 2HH2 ARG 23 -3.358 3.127 10.283 165 H LYS 24 H LYS 24 1.800 1.683 6.405 166 HA LYS 24 HA LYS 24 2.390 4.591 6.979 167 1HB LYS 24 1HB LYS 24 4.139 3.991 5.325 168 2HB LYS 24 2HB LYS 24 2.944 3.363 4.209 169 1HG LYS 24 1HG LYS 24 1.955 5.639 3.912 170 2HG LYS 24 2HG LYS 24 3.061 6.308 5.113 171 1HD LYS 24 1HD LYS 24 5.034 5.681 3.695 172 2HD LYS 24 2HD LYS 24 3.968 4.932 2.497 173 1HE LYS 24 1HE LYS 24 2.909 7.143 1.972 174 2HE LYS 24 2HE LYS 24 3.829 7.930 3.262 175 1HZ LYS 24 1HZ LYS 24 5.016 6.632 0.860 176 2HZ LYS 24 2HZ LYS 24 4.869 8.258 1.114 177 3HZ LYS 24 3HZ LYS 24 5.880 7.360 2.065 178 1HN NH2 24 1HN NH2 24 0.325 5.142 7.443 179 2HN NH2 24 2HN NH2 24 -1.135 4.721 6.413 Start of MODEL 9 1 1H ACE 1 1HA ACE 1 -4.246 7.917 7.799 2 2H ACE 1 2HA ACE 1 -5.985 7.600 7.647 3 3H ACE 1 3HA ACE 1 -4.889 7.322 6.254 4 HA PRO 1 HA PRO 1 -7.883 8.455 6.822 5 1HB PRO 1 1HB PRO 1 -9.738 9.890 5.436 6 2HB PRO 1 2HB PRO 1 -9.076 10.421 6.985 7 1HG PRO 1 1HG PRO 1 -8.194 11.339 4.195 8 2HG PRO 1 2HG PRO 1 -8.621 12.352 5.592 9 1HD PRO 1 1HD PRO 1 -5.986 11.675 4.985 10 2HD PRO 1 2HD PRO 1 -6.526 11.915 6.675 11 H CYS 2 H CYS 2 -6.670 6.883 5.651 12 HA CYS 2 HA CYS 2 -7.355 6.353 2.789 13 1HB CYS 2 1HB CYS 2 -5.199 5.834 3.481 14 2HB CYS 2 2HB CYS 2 -5.697 4.760 4.819 15 HA PRO 3 HA PRO 3 -11.026 3.694 3.644 16 1HB PRO 3 1HB PRO 3 -10.152 2.050 1.244 17 2HB PRO 3 2HB PRO 3 -11.710 2.814 1.580 18 1HG PRO 3 1HG PRO 3 -9.982 3.928 -0.231 19 2HG PRO 3 2HG PRO 3 -10.932 4.973 0.852 20 1HD PRO 3 1HD PRO 3 -7.995 4.127 1.169 21 2HD PRO 3 2HD PRO 3 -8.699 5.733 1.373 22 HA PRO 4 HA PRO 4 -8.907 0.307 6.008 23 1HB PRO 4 1HB PRO 4 -11.736 -0.882 6.055 24 2HB PRO 4 2HB PRO 4 -10.559 -0.764 7.380 25 1HG PRO 4 1HG PRO 4 -12.572 1.054 7.223 26 2HG PRO 4 2HG PRO 4 -10.930 1.627 7.602 27 1HD PRO 4 1HD PRO 4 -12.391 1.756 4.908 28 2HD PRO 4 2HD PRO 4 -11.368 2.988 5.713 29 H VAL 5 H VAL 5 -10.891 -0.628 3.233 30 HA VAL 5 HA VAL 5 -9.614 -3.331 2.974 31 HB VAL 5 HB VAL 5 -11.931 -2.983 2.193 32 1HG1 VAL 5 1HG1 VAL 5 -12.512 -1.886 0.057 33 2HG1 VAL 5 2HG1 VAL 5 -11.804 -0.691 1.160 34 3HG1 VAL 5 3HG1 VAL 5 -10.833 -1.344 -0.178 35 1HG2 VAL 5 1HG2 VAL 5 -10.583 -4.890 1.323 36 2HG2 VAL 5 2HG2 VAL 5 -11.787 -4.336 0.145 37 3HG2 VAL 5 3HG2 VAL 5 -10.071 -3.913 -0.075 38 H CYS 6 H CYS 6 -9.038 -0.117 1.479 39 HA CYS 6 HA CYS 6 -6.714 -1.072 -0.056 40 1HB CYS 6 1HB CYS 6 -7.759 1.697 0.635 41 2HB CYS 6 2HB CYS 6 -6.135 1.540 -0.020 42 H VAL 7 H VAL 7 -6.954 -0.335 3.281 43 HA VAL 7 HA VAL 7 -4.068 0.079 3.833 44 HB VAL 7 HB VAL 7 -6.194 -1.125 5.670 45 1HG1 VAL 7 1HG1 VAL 7 -4.644 -0.636 7.590 46 2HG1 VAL 7 2HG1 VAL 7 -3.955 -1.847 6.506 47 3HG1 VAL 7 3HG1 VAL 7 -3.358 -0.177 6.442 48 1HG2 VAL 7 1HG2 VAL 7 -5.018 1.741 5.632 49 2HG2 VAL 7 2HG2 VAL 7 -6.659 1.292 5.127 50 3HG2 VAL 7 3HG2 VAL 7 -6.187 1.108 6.822 51 H ALA 8 H ALA 8 -5.923 -2.759 3.213 52 HA ALA 8 HA ALA 8 -3.497 -4.590 3.075 53 1HB ALA 8 1HB ALA 8 -5.158 -6.333 2.325 54 2HB ALA 8 2HB ALA 8 -5.611 -5.613 3.882 55 3HB ALA 8 3HB ALA 8 -6.466 -5.133 2.405 56 H GLN 9 H GLN 9 -5.910 -3.220 0.770 57 HA GLN 9 HA GLN 9 -4.276 -4.115 -1.532 58 1HB GLN 9 1HB GLN 9 -7.271 -3.440 -1.529 59 2HB GLN 9 2HB GLN 9 -6.411 -4.378 -2.724 60 1HG GLN 9 1HG GLN 9 -7.039 -5.191 0.173 61 2HG GLN 9 2HG GLN 9 -8.028 -5.573 -1.207 62 1HE2 GLN 9 1HE2 GLN 9 -7.371 -7.306 -2.581 63 2HE2 GLN 9 2HE2 GLN 9 -5.956 -8.396 -2.168 64 H CYS 10 H CYS 10 -2.994 -2.162 -1.567 65 HA CYS 10 HA CYS 10 -4.542 0.385 -1.900 66 1HB CYS 10 1HB CYS 10 -2.540 0.162 -0.310 67 2HB CYS 10 2HB CYS 10 -1.484 0.297 -1.725 68 H VAL 11 H VAL 11 -5.346 0.118 -3.647 69 HA VAL 11 HA VAL 11 -4.168 0.206 -6.299 70 HB VAL 11 HB VAL 11 -6.421 0.018 -7.054 71 1HG1 VAL 11 1HG1 VAL 11 -5.239 -2.021 -6.198 72 2HG1 VAL 11 2HG1 VAL 11 -5.984 -1.796 -4.615 73 3HG1 VAL 11 3HG1 VAL 11 -7.025 -2.158 -5.997 74 1HG2 VAL 11 1HG2 VAL 11 -7.607 1.531 -5.269 75 2HG2 VAL 11 2HG2 VAL 11 -8.452 -0.002 -5.603 76 3HG2 VAL 11 3HG2 VAL 11 -7.471 0.171 -4.140 77 HA PRO 12 HA PRO 12 -4.655 4.603 -7.143 78 1HB PRO 12 1HB PRO 12 -6.054 3.974 -9.812 79 2HB PRO 12 2HB PRO 12 -4.558 4.892 -9.573 80 1HG PRO 12 1HG PRO 12 -4.544 2.317 -10.568 81 2HG PRO 12 2HG PRO 12 -3.249 2.893 -9.496 82 1HD PRO 12 1HD PRO 12 -5.613 1.083 -8.711 83 2HD PRO 12 2HD PRO 12 -3.960 0.997 -8.224 84 H THR 13 H THR 13 -7.598 2.954 -6.955 85 HA THR 13 HA THR 13 -9.262 5.405 -6.741 86 HB THR 13 HB THR 13 -9.681 2.695 -5.351 87 HG1 THR 13 HG1 THR 13 -9.617 2.618 -7.625 88 1HG2 THR 13 1HG2 THR 13 -12.111 3.319 -5.288 89 2HG2 THR 13 2HG2 THR 13 -11.148 4.444 -4.309 90 3HG2 THR 13 3HG2 THR 13 -11.727 4.942 -5.919 91 H CYS 14 H CYS 14 -7.010 3.801 -4.595 92 HA CYS 14 HA CYS 14 -7.628 5.666 -2.288 93 1HB CYS 14 1HB CYS 14 -6.729 3.696 -1.063 94 2HB CYS 14 2HB CYS 14 -8.251 3.544 -1.962 95 HA PRO 15 HA PRO 15 -4.314 8.130 -2.800 96 1HB PRO 15 1HB PRO 15 -3.678 8.997 -0.194 97 2HB PRO 15 2HB PRO 15 -5.155 9.376 -1.086 98 1HG PRO 15 1HG PRO 15 -4.754 7.245 1.056 99 2HG PRO 15 2HG PRO 15 -6.111 8.358 0.877 100 1HD PRO 15 1HD PRO 15 -6.393 5.751 -0.140 101 2HD PRO 15 2HD PRO 15 -7.067 7.132 -0.889 102 H GLN 16 H GLN 16 -2.125 8.836 -2.542 103 HA GLN 16 HA GLN 16 -0.269 6.617 -2.381 104 1HB GLN 16 1HB GLN 16 0.307 9.527 -3.100 105 2HB GLN 16 2HB GLN 16 1.517 8.268 -3.175 106 1HG GLN 16 1HG GLN 16 -1.055 8.355 -4.863 107 2HG GLN 16 2HG GLN 16 0.551 8.772 -5.408 108 1HE2 GLN 16 1HE2 GLN 16 2.164 6.990 -5.527 109 2HE2 GLN 16 2HE2 GLN 16 1.553 5.284 -5.818 110 H TYR 17 H TYR 17 -0.903 8.988 0.050 111 HA TYR 17 HA TYR 17 1.279 8.140 1.814 112 1HB TYR 17 1HB TYR 17 -0.087 9.110 3.518 113 2HB TYR 17 2HB TYR 17 0.195 10.229 2.247 114 HD1 TYR 17 HD1 TYR 17 -2.437 8.000 3.802 115 HD2 TYR 17 HD2 TYR 17 -1.705 11.370 1.229 116 HE1 TYR 17 HE1 TYR 17 -4.822 8.550 3.832 117 HE2 TYR 17 HE2 TYR 17 -4.094 11.930 1.298 118 HH TYR 17 HH TYR 17 -6.414 9.928 3.122 119 H CYS 18 H CYS 18 -1.752 6.665 0.729 120 HA CYS 18 HA CYS 18 -1.715 4.584 2.787 121 1HB CYS 18 1HB CYS 18 -3.874 5.501 1.651 122 2HB CYS 18 2HB CYS 18 -3.522 4.462 0.295 123 H CYS 19 H CYS 19 -0.537 4.993 -0.423 124 HA CYS 19 HA CYS 19 -0.144 2.046 -0.918 125 1HB CYS 19 1HB CYS 19 0.156 4.450 -2.811 126 2HB CYS 19 2HB CYS 19 0.403 2.770 -3.259 127 HA PRO 20 HA PRO 20 4.463 2.034 -0.420 128 1HB PRO 20 1HB PRO 20 3.804 -0.006 -2.695 129 2HB PRO 20 2HB PRO 20 5.076 -0.068 -1.516 130 1HG PRO 20 1HG PRO 20 2.770 -1.468 -1.079 131 2HG PRO 20 2HG PRO 20 3.397 -0.517 0.305 132 1HD PRO 20 1HD PRO 20 1.173 0.278 -1.673 133 2HD PRO 20 2HD PRO 20 1.276 0.538 0.090 134 H ALA 21 H ALA 21 3.399 2.988 -2.468 135 HA ALA 21 HA ALA 21 3.234 4.007 -4.776 136 1HB ALA 21 1HB ALA 21 5.042 3.928 -6.383 137 2HB ALA 21 2HB ALA 21 5.596 4.700 -4.866 138 3HB ALA 21 3HB ALA 21 6.074 3.007 -5.240 139 H LYS 22 H LYS 22 2.393 2.059 -3.726 140 HA LYS 22 HA LYS 22 0.546 0.617 -4.276 141 1HB LYS 22 1HB LYS 22 1.363 0.942 -7.211 142 2HB LYS 22 2HB LYS 22 -0.054 0.055 -6.676 143 1HG LYS 22 1HG LYS 22 -0.981 2.082 -5.539 144 2HG LYS 22 2HG LYS 22 0.399 3.044 -6.037 145 1HD LYS 22 1HD LYS 22 -1.554 1.649 -7.970 146 2HD LYS 22 2HD LYS 22 -1.729 3.304 -7.433 147 1HE LYS 22 1HE LYS 22 0.687 2.259 -9.063 148 2HE LYS 22 2HE LYS 22 -0.727 3.048 -9.745 149 1HZ LYS 22 1HZ LYS 22 1.141 4.325 -7.810 150 2HZ LYS 22 2HZ LYS 22 1.071 4.625 -9.431 151 3HZ LYS 22 3HZ LYS 22 -0.197 5.046 -8.461 152 H ARG 23 H ARG 23 -0.068 -1.503 -4.760 153 HA ARG 23 HA ARG 23 1.918 -3.273 -3.581 154 1HB ARG 23 1HB ARG 23 -0.826 -4.096 -4.693 155 2HB ARG 23 2HB ARG 23 0.159 -5.037 -3.595 156 1HG ARG 23 1HG ARG 23 -1.132 -2.321 -2.968 157 2HG ARG 23 2HG ARG 23 -1.774 -3.888 -2.498 158 1HD ARG 23 1HD ARG 23 0.117 -4.318 -0.961 159 2HD ARG 23 2HD ARG 23 0.975 -2.872 -1.531 160 HE ARG 23 HE ARG 23 -1.614 -1.977 -0.589 161 1HH1 ARG 23 2HH1 ARG 23 1.356 -3.358 0.791 162 2HH1 ARG 23 1HH1 ARG 23 1.086 -2.415 2.343 163 1HH2 ARG 23 1HH2 ARG 23 -1.817 -0.944 1.218 164 2HH2 ARG 23 2HH2 ARG 23 -0.585 -1.143 2.563 165 H LYS 24 H LYS 24 3.440 -4.340 -4.552 166 HA LYS 24 HA LYS 24 3.179 -5.452 -7.372 167 1HB LYS 24 1HB LYS 24 5.091 -4.203 -8.227 168 2HB LYS 24 2HB LYS 24 3.796 -3.140 -7.724 169 1HG LYS 24 1HG LYS 24 5.158 -2.755 -5.503 170 2HG LYS 24 2HG LYS 24 6.485 -3.600 -6.295 171 1HD LYS 24 1HD LYS 24 6.437 -1.905 -8.175 172 2HD LYS 24 2HD LYS 24 5.102 -1.062 -7.401 173 1HE LYS 24 1HE LYS 24 7.915 -1.429 -6.154 174 2HE LYS 24 2HE LYS 24 7.386 0.002 -7.041 175 1HZ LYS 24 1HZ LYS 24 7.170 0.321 -4.663 176 2HZ LYS 24 2HZ LYS 24 5.670 0.369 -5.352 177 3HZ LYS 24 3HZ LYS 24 6.147 -0.967 -4.511 178 1HN NH2 24 1HN NH2 24 5.470 -7.992 -6.393 179 2HN NH2 24 2HN NH2 24 4.161 -7.381 -7.527 Start of MODEL 10 1 1H ACE 1 1HA ACE 1 -7.714 9.348 3.212 2 2H ACE 1 2HA ACE 1 -7.038 10.910 2.708 3 3H ACE 1 3HA ACE 1 -5.977 9.488 2.821 4 HA PRO 1 HA PRO 1 -4.767 8.176 4.379 5 1HB PRO 1 1HB PRO 1 -5.044 7.032 7.160 6 2HB PRO 1 2HB PRO 1 -3.598 7.239 6.162 7 1HG PRO 1 1HG PRO 1 -4.026 8.878 8.285 8 2HG PRO 1 2HG PRO 1 -3.412 9.584 6.763 9 1HD PRO 1 1HD PRO 1 -6.347 9.389 7.686 10 2HD PRO 1 2HD PRO 1 -5.429 10.865 7.175 11 H CYS 2 H CYS 2 -5.011 5.865 4.879 12 HA CYS 2 HA CYS 2 -6.495 5.060 2.862 13 1HB CYS 2 2HB CYS 2 -5.924 3.210 5.268 14 2HB CYS 2 1HB CYS 2 -6.199 2.780 3.565 15 HA PRO 3 HA PRO 3 -10.894 3.719 4.041 16 1HB PRO 3 1HB PRO 3 -10.348 2.121 1.491 17 2HB PRO 3 2HB PRO 3 -11.805 3.000 1.956 18 1HG PRO 3 1HG PRO 3 -10.078 4.079 0.116 19 2HG PRO 3 2HG PRO 3 -10.810 5.145 1.338 20 1HD PRO 3 1HD PRO 3 -7.996 3.946 1.342 21 2HD PRO 3 2HD PRO 3 -8.499 5.587 1.773 22 HA PRO 4 HA PRO 4 -9.425 -0.032 6.070 23 1HB PRO 4 1HB PRO 4 -11.754 -1.536 6.553 24 2HB PRO 4 2HB PRO 4 -11.320 -0.033 7.382 25 1HG PRO 4 1HG PRO 4 -13.181 -0.357 4.977 26 2HG PRO 4 2HG PRO 4 -13.474 0.556 6.477 27 1HD PRO 4 1HD PRO 4 -12.621 1.815 4.175 28 2HD PRO 4 2HD PRO 4 -12.042 2.367 5.775 29 H VAL 5 H VAL 5 -11.138 -0.793 3.084 30 HA VAL 5 HA VAL 5 -9.794 -3.479 2.810 31 HB VAL 5 HB VAL 5 -12.035 -3.133 1.812 32 1HG1 VAL 5 1HG1 VAL 5 -10.744 -1.322 -0.329 33 2HG1 VAL 5 2HG1 VAL 5 -12.419 -1.919 -0.296 34 3HG1 VAL 5 3HG1 VAL 5 -11.866 -0.778 0.939 35 1HG2 VAL 5 1HG2 VAL 5 -10.547 -4.950 0.983 36 2HG2 VAL 5 2HG2 VAL 5 -11.618 -4.347 -0.297 37 3HG2 VAL 5 3HG2 VAL 5 -9.902 -3.875 -0.279 38 H CYS 6 H CYS 6 -9.259 -0.153 1.605 39 HA CYS 6 HA CYS 6 -6.809 -0.753 0.123 40 1HB CYS 6 1HB CYS 6 -8.010 1.805 1.226 41 2HB CYS 6 2HB CYS 6 -6.448 1.803 0.394 42 H VAL 7 H VAL 7 -7.158 -0.563 3.539 43 HA VAL 7 HA VAL 7 -4.329 -0.083 4.257 44 HB VAL 7 HB VAL 7 -6.396 -1.796 5.729 45 1HG1 VAL 7 1HG1 VAL 7 -3.669 -0.799 6.798 46 2HG1 VAL 7 2HG1 VAL 7 -4.932 -1.607 7.761 47 3HG1 VAL 7 3HG1 VAL 7 -4.111 -2.492 6.472 48 1HG2 VAL 7 1HG2 VAL 7 -7.038 0.651 5.667 49 2HG2 VAL 7 2HG2 VAL 7 -6.619 0.138 7.304 50 3HG2 VAL 7 3HG2 VAL 7 -5.457 1.090 6.351 51 H ALA 8 H ALA 8 -6.016 -3.022 3.527 52 HA ALA 8 HA ALA 8 -3.603 -4.741 3.020 53 1HB ALA 8 1HB ALA 8 -5.276 -6.361 2.073 54 2HB ALA 8 2HB ALA 8 -5.784 -5.778 3.669 55 3HB ALA 8 3HB ALA 8 -6.561 -5.143 2.205 56 H GLN 9 H GLN 9 -5.985 -3.154 0.865 57 HA GLN 9 HA GLN 9 -4.475 -3.924 -1.528 58 1HB GLN 9 1HB GLN 9 -6.936 -4.462 -0.904 59 2HB GLN 9 2HB GLN 9 -7.281 -2.745 -1.153 60 1HG GLN 9 1HG GLN 9 -8.081 -3.984 -2.992 61 2HG GLN 9 2HG GLN 9 -6.817 -2.914 -3.516 62 1HE2 GLN 9 1HE2 GLN 9 -4.992 -3.874 -4.530 63 2HE2 GLN 9 2HE2 GLN 9 -4.818 -5.683 -4.790 64 H CYS 10 H CYS 10 -2.975 -2.154 -1.300 65 HA CYS 10 HA CYS 10 -4.093 0.585 -1.477 66 1HB CYS 10 1HB CYS 10 -2.126 1.544 -0.741 67 2HB CYS 10 2HB CYS 10 -2.053 -0.037 0.028 68 H VAL 11 H VAL 11 -5.034 0.426 -3.258 69 HA VAL 11 HA VAL 11 -3.802 0.526 -5.869 70 HB VAL 11 HB VAL 11 -6.060 0.189 -6.648 71 1HG1 VAL 11 1HG1 VAL 11 -6.361 -2.066 -5.585 72 2HG1 VAL 11 2HG1 VAL 11 -4.634 -1.699 -5.945 73 3HG1 VAL 11 3HG1 VAL 11 -5.237 -1.589 -4.298 74 1HG2 VAL 11 1HG2 VAL 11 -6.996 0.304 -3.676 75 2HG2 VAL 11 2HG2 VAL 11 -7.431 1.491 -4.913 76 3HG2 VAL 11 3HG2 VAL 11 -7.992 -0.201 -5.047 77 HA PRO 12 HA PRO 12 -4.303 4.759 -7.104 78 1HB PRO 12 1HB PRO 12 -5.675 3.886 -9.710 79 2HB PRO 12 2HB PRO 12 -4.211 4.865 -9.525 80 1HG PRO 12 1HG PRO 12 -4.066 2.226 -10.278 81 2HG PRO 12 2HG PRO 12 -2.843 2.923 -9.190 82 1HD PRO 12 1HD PRO 12 -5.209 1.129 -8.375 83 2HD PRO 12 2HD PRO 12 -3.575 1.117 -7.821 84 H THR 13 H THR 13 -7.294 3.096 -7.154 85 HA THR 13 HA THR 13 -9.005 5.538 -6.999 86 HB THR 13 HB THR 13 -9.561 2.711 -5.913 87 HG1 THR 13 HG1 THR 13 -10.779 2.543 -7.806 88 1HG2 THR 13 1HG2 THR 13 -11.989 3.326 -6.072 89 2HG2 THR 13 2HG2 THR 13 -11.158 4.352 -4.883 90 3HG2 THR 13 3HG2 THR 13 -11.558 5.003 -6.498 91 H CYS 14 H CYS 14 -6.840 3.957 -4.807 92 HA CYS 14 HA CYS 14 -7.751 5.445 -2.317 93 1HB CYS 14 2HB CYS 14 -6.245 2.945 -2.813 94 2HB CYS 14 1HB CYS 14 -6.175 3.835 -1.325 95 HA PRO 15 HA PRO 15 -4.497 8.370 -2.913 96 1HB PRO 15 1HB PRO 15 -3.657 8.917 -0.255 97 2HB PRO 15 2HB PRO 15 -5.098 9.523 -1.071 98 1HG PRO 15 1HG PRO 15 -4.873 7.270 0.933 99 2HG PRO 15 2HG PRO 15 -6.188 8.429 0.725 100 1HD PRO 15 1HD PRO 15 -6.404 5.786 -0.305 101 2HD PRO 15 2HD PRO 15 -7.214 7.136 -0.972 102 H GLN 16 H GLN 16 -2.276 8.888 -2.897 103 HA GLN 16 HA GLN 16 -0.553 6.602 -3.141 104 1HB GLN 16 1HB GLN 16 -0.487 8.696 -4.612 105 2HB GLN 16 2HB GLN 16 0.316 9.544 -3.297 106 1HG GLN 16 1HG GLN 16 2.249 7.896 -3.455 107 2HG GLN 16 2HG GLN 16 1.412 7.023 -4.729 108 1HE2 GLN 16 1HE2 GLN 16 1.444 7.925 -6.837 109 2HE2 GLN 16 2HE2 GLN 16 2.436 9.412 -7.250 110 H TYR 17 H TYR 17 -0.575 9.024 -0.620 111 HA TYR 17 HA TYR 17 1.436 7.696 1.056 112 1HB TYR 17 1HB TYR 17 0.730 9.222 2.682 113 2HB TYR 17 2HB TYR 17 0.944 10.092 1.233 114 HD1 TYR 17 HD1 TYR 17 -1.130 11.024 0.010 115 HD2 TYR 17 HD2 TYR 17 -1.416 9.207 3.902 116 HE1 TYR 17 HE1 TYR 17 -3.240 12.209 0.420 117 HE2 TYR 17 HE2 TYR 17 -3.505 10.417 4.306 118 HH TYR 17 HH TYR 17 -4.836 12.664 1.869 119 H CYS 18 H CYS 18 -1.677 6.562 0.141 120 HA CYS 18 HA CYS 18 -2.039 4.962 2.563 121 1HB CYS 18 1HB CYS 18 -4.123 5.358 1.309 122 2HB CYS 18 2HB CYS 18 -3.518 4.410 -0.064 123 H CYS 19 H CYS 19 -0.543 4.567 -0.524 124 HA CYS 19 HA CYS 19 0.677 1.846 0.040 125 1HB CYS 19 1HB CYS 19 1.326 3.885 -2.157 126 2HB CYS 19 2HB CYS 19 2.232 2.395 -1.869 127 HA PRO 20 HA PRO 20 4.492 3.511 2.340 128 1HB PRO 20 1HB PRO 20 5.135 0.682 1.375 129 2HB PRO 20 2HB PRO 20 5.551 1.414 2.902 130 1HG PRO 20 1HG PRO 20 3.511 -0.365 2.780 131 2HG PRO 20 2HG PRO 20 3.174 1.151 3.668 132 1HD PRO 20 1HD PRO 20 2.680 0.660 0.636 133 2HD PRO 20 2HD PRO 20 1.443 1.069 1.902 134 H ALA 21 H ALA 21 6.399 2.413 1.489 135 HA ALA 21 HA ALA 21 7.123 2.282 -1.266 136 1HB ALA 21 1HB ALA 21 9.112 3.668 -1.528 137 2HB ALA 21 2HB ALA 21 7.653 4.659 -1.278 138 3HB ALA 21 3HB ALA 21 8.836 4.452 0.057 139 H LYS 22 H LYS 22 7.372 0.431 -0.591 140 HA LYS 22 HA LYS 22 8.655 -0.714 1.656 141 1HB LYS 22 1HB LYS 22 8.253 -2.255 -0.989 142 2HB LYS 22 2HB LYS 22 8.610 -2.950 0.573 143 1HG LYS 22 1HG LYS 22 6.378 -3.325 0.500 144 2HG LYS 22 2HG LYS 22 6.390 -1.848 1.449 145 1HD LYS 22 1HD LYS 22 5.763 -0.518 -0.605 146 2HD LYS 22 2HD LYS 22 5.881 -1.947 -1.617 147 1HE LYS 22 1HE LYS 22 3.878 -1.653 0.728 148 2HE LYS 22 2HE LYS 22 3.514 -1.207 -0.936 149 1HZ LYS 22 1HZ LYS 22 3.880 -3.508 -1.611 150 2HZ LYS 22 2HZ LYS 22 4.260 -3.951 -0.063 151 3HZ LYS 22 3HZ LYS 22 2.732 -3.435 -0.424 152 H ARG 23 H ARG 23 10.680 -0.800 2.250 153 HA ARG 23 HA ARG 23 12.954 -0.492 0.332 154 1HB ARG 23 1HB ARG 23 14.386 -0.071 2.114 155 2HB ARG 23 2HB ARG 23 12.926 0.827 2.415 156 1HG ARG 23 1HG ARG 23 13.817 -1.752 3.864 157 2HG ARG 23 2HG ARG 23 14.018 -0.114 4.451 158 1HD ARG 23 1HD ARG 23 11.518 0.187 4.590 159 2HD ARG 23 2HD ARG 23 11.256 -1.443 4.000 160 HE ARG 23 HE ARG 23 12.197 -0.655 6.747 161 1HH1 ARG 23 2HH1 ARG 23 11.835 -3.383 4.489 162 2HH1 ARG 23 1HH1 ARG 23 11.898 -4.565 5.887 163 1HH2 ARG 23 1HH2 ARG 23 12.264 -2.094 8.258 164 2HH2 ARG 23 2HH2 ARG 23 12.129 -3.882 7.877 165 H LYS 24 H LYS 24 14.346 -1.979 -0.314 166 HA LYS 24 HA LYS 24 13.832 -4.895 0.296 167 1HB LYS 24 1HB LYS 24 14.038 -4.033 -2.061 168 2HB LYS 24 2HB LYS 24 15.725 -3.624 -1.773 169 1HG LYS 24 1HG LYS 24 16.210 -6.082 -1.312 170 2HG LYS 24 2HG LYS 24 14.506 -6.458 -1.577 171 1HD LYS 24 1HD LYS 24 14.688 -5.597 -3.951 172 2HD LYS 24 2HD LYS 24 16.388 -5.201 -3.679 173 1HE LYS 24 1HE LYS 24 16.889 -7.660 -3.234 174 2HE LYS 24 2HE LYS 24 15.180 -8.051 -3.503 175 1HZ LYS 24 1HZ LYS 24 15.408 -7.198 -5.782 176 2HZ LYS 24 2HZ LYS 24 16.998 -6.829 -5.528 177 3HZ LYS 24 3HZ LYS 24 16.497 -8.404 -5.498 178 1HN NH2 24 1HN NH2 24 16.597 -5.295 2.553 179 2HN NH2 24 2HN NH2 24 14.867 -5.676 2.078
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