NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
9236 | 1nkf | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 0 1H ACE 0 25.697 59.728 59.728 2 2H ACE 0 2H ACE 0 26.533 61.224 61.224 3 3H ACE 0 3H ACE 0 27.066 60.274 60.274 4 H ASP 1 H ASP 1 26.668 62.692 62.692 5 HA ASP 1 HA ASP 1 24.071 63.696 63.696 6 1HB ASP 1 1HB ASP 1 25.980 65.070 65.070 7 2HB ASP 1 2HB ASP 1 26.585 63.884 63.884 8 H LYS 2 H LYS 2 22.435 63.117 63.117 9 HA LYS 2 HA LYS 2 22.954 60.726 60.726 10 1HB LYS 2 1HB LYS 2 21.120 60.535 60.535 11 2HB LYS 2 2HB LYS 2 20.321 61.925 61.925 12 1HG LYS 2 1HG LYS 2 19.844 60.761 60.761 13 2HG LYS 2 2HG LYS 2 21.085 59.546 59.546 14 1HD LYS 2 1HD LYS 2 19.437 58.243 58.243 15 2HD LYS 2 2HD LYS 2 19.392 59.340 59.340 16 1HE LYS 2 1HE LYS 2 17.206 59.582 59.582 17 2HE LYS 2 2HE LYS 2 17.906 60.765 60.765 18 1HZ LYS 2 1HZ LYS 2 17.995 58.055 58.055 19 2HZ LYS 2 2HZ LYS 2 16.421 58.641 58.641 20 3HZ LYS 2 3HZ LYS 2 17.497 59.476 59.476 21 H ASP 3 H ASP 3 23.352 63.788 63.788 22 HA ASP 3 HA ASP 3 21.858 63.798 63.798 23 1HB ASP 3 1HB ASP 3 21.253 65.608 65.608 24 2HB ASP 3 2HB ASP 3 22.887 66.235 66.235 25 H GLY 4 H GLY 4 24.892 63.525 63.525 26 1HA GLY 4 1HA GLY 4 27.038 63.459 63.459 27 2HA GLY 4 2HA GLY 4 26.256 63.547 63.547 28 H ASP 5 H ASP 5 25.761 65.959 65.959 29 HA ASP 5 HA ASP 5 27.183 67.922 67.922 30 1HB ASP 5 1HB ASP 5 25.666 69.607 69.607 31 2HB ASP 5 2HB ASP 5 24.683 68.211 68.211 32 H GLY 6 H GLY 6 26.612 66.945 66.945 33 1HA GLY 6 1HA GLY 6 28.748 66.918 66.918 34 2HA GLY 6 2HA GLY 6 29.030 68.542 68.542 35 H TYR 7 H TYR 7 25.745 68.114 68.114 36 HA TYR 7 HA TYR 7 25.850 69.055 69.055 37 1HB TYR 7 1HB TYR 7 24.558 70.445 70.445 38 2HB TYR 7 2HB TYR 7 24.007 70.722 70.722 39 HD1 TYR 7 HD1 TYR 7 27.193 70.597 70.597 40 HD2 TYR 7 HD2 TYR 7 25.015 72.417 72.417 41 HE1 TYR 7 HE1 TYR 7 29.053 72.198 72.198 42 HE2 TYR 7 HE2 TYR 7 26.876 74.018 74.018 43 HH TYR 7 HH TYR 7 29.872 73.801 73.801 44 H ILE 8 H ILE 8 24.026 68.436 68.436 45 HA ILE 8 HA ILE 8 22.118 66.628 66.628 46 HB ILE 8 HB ILE 8 23.138 66.601 66.601 47 1HG1 ILE 8 1HG1 ILE 8 23.247 64.080 64.080 48 2HG1 ILE 8 2HG1 ILE 8 23.788 65.233 65.233 49 1HG2 ILE 8 1HG2 ILE 8 20.547 65.964 65.964 50 2HG2 ILE 8 2HG2 ILE 8 21.375 64.412 64.412 51 3HG2 ILE 8 3HG2 ILE 8 21.378 65.333 65.333 52 1HD1 ILE 8 1HD1 ILE 8 24.917 65.864 65.864 53 2HD1 ILE 8 2HD1 ILE 8 25.311 64.213 64.213 54 3HD1 ILE 8 3HD1 ILE 8 25.745 65.561 65.561 55 H SER 9 H SER 9 20.034 67.334 67.334 56 HA SER 9 HA SER 9 19.309 69.762 69.762 57 1HB SER 9 1HB SER 9 17.688 68.078 68.078 58 2HB SER 9 2HB SER 9 17.213 69.650 69.650 59 HG SER 9 HG SER 9 19.519 70.147 70.147 60 H ALA 10 H ALA 10 16.889 69.650 69.650 61 HA ALA 10 HA ALA 10 16.902 68.060 68.060 62 1HB ALA 10 1HB ALA 10 15.237 70.010 70.010 63 2HB ALA 10 2HB ALA 10 14.200 68.588 68.588 64 3HB ALA 10 3HB ALA 10 15.008 69.201 69.201 65 H ALA 11 H ALA 11 14.427 67.550 67.550 66 HA ALA 11 HA ALA 11 13.842 64.891 64.891 67 1HB ALA 11 1HB ALA 11 13.285 66.646 66.646 68 2HB ALA 11 2HB ALA 11 13.496 64.973 64.973 69 3HB ALA 11 3HB ALA 11 12.283 65.374 65.374 70 H GLU 12 H GLU 12 16.589 66.169 66.169 71 HA GLU 12 HA GLU 12 17.372 63.702 63.702 72 1HB GLU 12 1HB GLU 12 18.138 66.261 66.261 73 2HB GLU 12 2HB GLU 12 19.418 65.728 65.728 74 1HG GLU 12 1HG GLU 12 20.080 63.975 63.975 75 2HG GLU 12 2HG GLU 12 18.651 64.212 64.212 76 H ALA 13 H ALA 13 18.783 65.450 65.450 77 HA ALA 13 HA ALA 13 20.557 63.546 63.546 78 1HB ALA 13 1HB ALA 13 19.427 65.875 65.875 79 2HB ALA 13 2HB ALA 13 18.927 64.639 64.639 80 3HB ALA 13 3HB ALA 13 20.640 64.884 64.884 81 H ALA 14 H ALA 14 17.060 63.647 63.647 82 HA ALA 14 HA ALA 14 16.667 61.543 61.543 83 1HB ALA 14 1HB ALA 14 15.073 62.279 62.279 84 2HB ALA 14 2HB ALA 14 14.527 61.099 61.099 85 3HB ALA 14 3HB ALA 14 14.757 62.784 62.784 86 H ALA 15 H ALA 15 17.473 61.452 61.452 87 HA ALA 15 HA ALA 15 17.440 58.492 58.492 88 1HB ALA 15 1HB ALA 15 17.654 60.642 60.642 89 2HB ALA 15 2HB ALA 15 18.366 59.071 59.071 90 3HB ALA 15 3HB ALA 15 16.648 59.194 59.194 91 H GLN 16 H GLN 16 19.641 61.115 61.115 92 HA GLN 16 HA GLN 16 21.985 59.376 59.376 93 1HB GLN 16 1HB GLN 16 22.312 62.174 62.174 94 2HB GLN 16 2HB GLN 16 23.253 61.296 61.296 95 1HG GLN 16 1HG GLN 16 20.591 62.673 62.673 96 2HG GLN 16 2HG GLN 16 22.069 62.893 62.893 97 1HE2 GLN 16 1HE2 GLN 16 19.448 60.506 60.506 98 2HE2 GLN 16 2HE2 GLN 16 19.155 61.888 61.888 99 1HN NH2 17 1HN NH2 17 21.633 57.973 57.973 100 2HN NH2 17 2HN NH2 17 21.439 58.685 58.685 Start of MODEL 2 1 1H ACE 0 1H ACE 0 25.290 59.383 59.383 2 2H ACE 0 2H ACE 0 26.163 60.793 60.793 3 3H ACE 0 3H ACE 0 26.713 59.970 59.970 4 H ASP 1 H ASP 1 26.476 62.373 62.373 5 HA ASP 1 HA ASP 1 23.973 63.628 63.628 6 1HB ASP 1 1HB ASP 1 26.261 64.606 64.606 7 2HB ASP 1 2HB ASP 1 26.229 63.700 63.700 8 H LYS 2 H LYS 2 22.289 63.322 63.322 9 HA LYS 2 HA LYS 2 22.430 60.903 60.903 10 1HB LYS 2 1HB LYS 2 20.493 61.005 61.005 11 2HB LYS 2 2HB LYS 2 20.123 62.647 62.647 12 1HG LYS 2 1HG LYS 2 18.701 60.902 60.902 13 2HG LYS 2 2HG LYS 2 19.638 61.871 61.871 14 1HD LYS 2 1HD LYS 2 21.142 60.137 60.137 15 2HD LYS 2 2HD LYS 2 20.784 59.306 59.306 16 1HE LYS 2 1HE LYS 2 18.328 59.383 59.383 17 2HE LYS 2 2HE LYS 2 19.486 59.047 59.047 18 1HZ LYS 2 1HZ LYS 2 19.342 57.570 57.570 19 2HZ LYS 2 2HZ LYS 2 18.671 57.028 57.028 20 3HZ LYS 2 3HZ LYS 2 20.354 57.213 57.213 21 H ASP 3 H ASP 3 22.512 64.348 64.348 22 HA ASP 3 HA ASP 3 21.693 64.252 64.252 23 1HB ASP 3 1HB ASP 3 21.106 66.119 66.119 24 2HB ASP 3 2HB ASP 3 22.684 66.752 66.752 25 H GLY 4 H GLY 4 24.508 63.996 63.996 26 1HA GLY 4 1HA GLY 4 26.749 63.784 63.784 27 2HA GLY 4 2HA GLY 4 26.189 63.885 63.885 28 H ASP 5 H ASP 5 25.302 66.421 66.421 29 HA ASP 5 HA ASP 5 27.117 68.249 68.249 30 1HB ASP 5 1HB ASP 5 25.610 70.051 70.051 31 2HB ASP 5 2HB ASP 5 24.776 68.882 68.882 32 H GLY 6 H GLY 6 27.307 66.512 66.512 33 1HA GLY 6 1HA GLY 6 28.777 66.718 66.718 34 2HA GLY 6 2HA GLY 6 29.226 68.316 68.316 35 H TYR 7 H TYR 7 25.878 68.077 68.077 36 HA TYR 7 HA TYR 7 25.840 69.129 69.129 37 1HB TYR 7 1HB TYR 7 24.424 70.338 70.338 38 2HB TYR 7 2HB TYR 7 24.221 70.866 70.866 39 HD1 TYR 7 HD1 TYR 7 26.246 71.726 71.726 40 HD2 TYR 7 HD2 TYR 7 26.268 71.074 71.074 41 HE1 TYR 7 HE1 TYR 7 28.247 73.176 73.176 42 HE2 TYR 7 HE2 TYR 7 28.269 72.524 72.524 43 HH TYR 7 HH TYR 7 29.363 74.342 74.342 44 H ILE 8 H ILE 8 24.040 68.491 68.491 45 HA ILE 8 HA ILE 8 22.094 66.730 66.730 46 HB ILE 8 HB ILE 8 23.182 66.586 66.586 47 1HG1 ILE 8 1HG1 ILE 8 23.219 64.102 64.102 48 2HG1 ILE 8 2HG1 ILE 8 23.713 65.266 65.266 49 1HG2 ILE 8 1HG2 ILE 8 20.556 66.011 66.011 50 2HG2 ILE 8 2HG2 ILE 8 21.368 64.449 64.449 51 3HG2 ILE 8 3HG2 ILE 8 21.392 65.379 65.379 52 1HD1 ILE 8 1HD1 ILE 8 25.126 66.156 66.156 53 2HD1 ILE 8 2HD1 ILE 8 25.113 64.417 64.417 54 3HD1 ILE 8 3HD1 ILE 8 25.771 65.054 65.054 55 H SER 9 H SER 9 20.043 67.494 67.494 56 HA SER 9 HA SER 9 19.361 69.883 69.883 57 1HB SER 9 1HB SER 9 17.576 68.235 68.235 58 2HB SER 9 2HB SER 9 17.296 69.886 69.886 59 HG SER 9 HG SER 9 19.151 68.881 68.881 60 H ALA 10 H ALA 10 16.913 69.727 69.727 61 HA ALA 10 HA ALA 10 17.034 68.033 68.033 62 1HB ALA 10 1HB ALA 10 15.532 70.182 70.182 63 2HB ALA 10 2HB ALA 10 14.355 68.902 68.902 64 3HB ALA 10 3HB ALA 10 15.093 69.072 69.072 65 H ALA 11 H ALA 11 14.601 67.837 67.837 66 HA ALA 11 HA ALA 11 13.744 65.205 65.205 67 1HB ALA 11 1HB ALA 11 13.577 67.007 67.007 68 2HB ALA 11 2HB ALA 11 13.313 65.289 65.289 69 3HB ALA 11 3HB ALA 11 12.293 66.147 66.147 70 H GLU 12 H GLU 12 16.660 66.325 66.325 71 HA GLU 12 HA GLU 12 17.278 63.841 63.841 72 1HB GLU 12 1HB GLU 12 18.144 66.357 66.357 73 2HB GLU 12 2HB GLU 12 19.413 65.786 65.786 74 1HG GLU 12 1HG GLU 12 19.992 63.993 63.993 75 2HG GLU 12 2HG GLU 12 18.573 64.293 64.293 76 H ALA 13 H ALA 13 18.814 65.506 65.506 77 HA ALA 13 HA ALA 13 20.538 63.530 63.530 78 1HB ALA 13 1HB ALA 13 19.588 65.884 65.884 79 2HB ALA 13 2HB ALA 13 18.951 64.687 64.687 80 3HB ALA 13 3HB ALA 13 20.686 64.780 64.780 81 H ALA 14 H ALA 14 17.059 63.736 63.736 82 HA ALA 14 HA ALA 14 16.634 61.631 61.631 83 1HB ALA 14 1HB ALA 14 15.007 63.177 63.177 84 2HB ALA 14 2HB ALA 14 14.790 61.566 61.566 85 3HB ALA 14 3HB ALA 14 14.448 61.852 61.852 86 H ALA 15 H ALA 15 17.360 61.530 61.530 87 HA ALA 15 HA ALA 15 17.274 58.569 58.569 88 1HB ALA 15 1HB ALA 15 17.279 60.710 60.710 89 2HB ALA 15 2HB ALA 15 18.245 59.297 59.297 90 3HB ALA 15 3HB ALA 15 16.532 59.113 59.113 91 H GLN 16 H GLN 16 19.539 61.176 61.176 92 HA GLN 16 HA GLN 16 21.839 59.447 59.447 93 1HB GLN 16 1HB GLN 16 22.142 62.192 62.192 94 2HB GLN 16 2HB GLN 16 23.128 61.384 61.384 95 1HG GLN 16 1HG GLN 16 20.484 62.781 62.781 96 2HG GLN 16 2HG GLN 16 21.963 62.971 62.971 97 1HE2 GLN 16 1HE2 GLN 16 19.242 60.652 60.652 98 2HE2 GLN 16 2HE2 GLN 16 18.987 62.008 62.008 99 1HN NH2 17 1HN NH2 17 21.118 61.211 61.211 100 2HN NH2 17 2HN NH2 17 22.809 61.094 61.094 Start of MODEL 3 1 1H ACE 0 1H ACE 0 25.207 60.545 60.545 2 2H ACE 0 2H ACE 0 26.508 60.442 60.442 3 3H ACE 0 3H ACE 0 25.202 59.256 59.256 4 H ASP 1 H ASP 1 26.285 62.143 62.143 5 HA ASP 1 HA ASP 1 23.930 63.616 63.616 6 1HB ASP 1 1HB ASP 1 26.348 64.198 64.198 7 2HB ASP 1 2HB ASP 1 26.081 63.206 63.206 8 H LYS 2 H LYS 2 22.113 63.152 63.152 9 HA LYS 2 HA LYS 2 21.851 60.582 60.582 10 1HB LYS 2 1HB LYS 2 20.004 61.819 61.819 11 2HB LYS 2 2HB LYS 2 19.916 62.905 62.905 12 1HG LYS 2 1HG LYS 2 19.932 60.202 60.202 13 2HG LYS 2 2HG LYS 2 18.694 60.352 60.352 14 1HD LYS 2 1HD LYS 2 17.556 62.061 62.061 15 2HD LYS 2 2HD LYS 2 18.950 62.412 62.412 16 1HE LYS 2 1HE LYS 2 17.520 59.747 59.747 17 2HE LYS 2 2HE LYS 2 17.058 61.096 61.096 18 1HZ LYS 2 1HZ LYS 2 19.889 60.463 60.463 19 2HZ LYS 2 2HZ LYS 2 18.895 59.291 59.291 20 3HZ LYS 2 3HZ LYS 2 18.900 60.886 60.886 21 H ASP 3 H ASP 3 22.360 63.918 63.918 22 HA ASP 3 HA ASP 3 22.088 63.111 63.111 23 1HB ASP 3 1HB ASP 3 21.715 65.549 65.549 24 2HB ASP 3 2HB ASP 3 22.985 65.809 65.809 25 H GLY 4 H GLY 4 24.503 63.588 63.588 26 1HA GLY 4 1HA GLY 4 26.816 63.126 63.126 27 2HA GLY 4 2HA GLY 4 26.592 62.816 62.816 28 H ASP 5 H ASP 5 25.612 65.780 65.780 29 HA ASP 5 HA ASP 5 27.444 67.275 67.275 30 1HB ASP 5 1HB ASP 5 26.059 69.209 69.209 31 2HB ASP 5 2HB ASP 5 24.992 67.856 67.856 32 H GLY 6 H GLY 6 26.874 66.514 66.514 33 1HA GLY 6 1HA GLY 6 28.929 66.705 66.705 34 2HA GLY 6 2HA GLY 6 29.163 68.302 68.302 35 H TYR 7 H TYR 7 25.901 67.985 67.985 36 HA TYR 7 HA TYR 7 25.885 68.912 68.912 37 1HB TYR 7 1HB TYR 7 24.727 70.348 70.348 38 2HB TYR 7 2HB TYR 7 24.204 70.686 70.686 39 HD1 TYR 7 HD1 TYR 7 26.386 70.793 70.793 40 HD2 TYR 7 HD2 TYR 7 26.316 71.834 71.834 41 HE1 TYR 7 HE1 TYR 7 28.365 72.250 72.250 42 HE2 TYR 7 HE2 TYR 7 28.295 73.292 73.292 43 HH TYR 7 HH TYR 7 30.216 73.175 73.175 44 H ILE 8 H ILE 8 24.081 68.260 68.260 45 HA ILE 8 HA ILE 8 22.108 66.587 66.587 46 HB ILE 8 HB ILE 8 23.133 66.461 66.461 47 1HG1 ILE 8 1HG1 ILE 8 23.157 63.944 63.944 48 2HG1 ILE 8 2HG1 ILE 8 23.535 64.986 64.986 49 1HG2 ILE 8 1HG2 ILE 8 20.592 66.159 66.159 50 2HG2 ILE 8 2HG2 ILE 8 20.952 64.717 64.717 51 3HG2 ILE 8 3HG2 ILE 8 21.483 64.825 64.825 52 1HD1 ILE 8 1HD1 ILE 8 25.131 66.120 66.120 53 2HD1 ILE 8 2HD1 ILE 8 25.103 64.470 64.470 54 3HD1 ILE 8 3HD1 ILE 8 25.664 64.785 64.785 55 H SER 9 H SER 9 20.024 67.320 67.320 56 HA SER 9 HA SER 9 19.351 69.754 69.754 57 1HB SER 9 1HB SER 9 17.667 68.126 68.126 58 2HB SER 9 2HB SER 9 17.267 69.722 69.722 59 HG SER 9 HG SER 9 19.600 70.086 70.086 60 H ALA 10 H ALA 10 16.826 69.600 69.600 61 HA ALA 10 HA ALA 10 16.841 67.964 67.964 62 1HB ALA 10 1HB ALA 10 14.509 69.251 69.251 63 2HB ALA 10 2HB ALA 10 14.433 68.574 68.574 64 3HB ALA 10 3HB ALA 10 15.453 69.975 69.975 65 H ALA 11 H ALA 11 14.416 67.657 67.657 66 HA ALA 11 HA ALA 11 13.665 65.010 65.010 67 1HB ALA 11 1HB ALA 11 13.148 66.882 66.882 68 2HB ALA 11 2HB ALA 11 13.640 65.379 65.379 69 3HB ALA 11 3HB ALA 11 12.277 65.387 65.387 70 H GLU 12 H GLU 12 16.546 66.220 66.220 71 HA GLU 12 HA GLU 12 17.319 63.741 63.741 72 1HB GLU 12 1HB GLU 12 18.157 66.291 66.291 73 2HB GLU 12 2HB GLU 12 19.385 65.705 65.705 74 1HG GLU 12 1HG GLU 12 20.078 63.986 63.986 75 2HG GLU 12 2HG GLU 12 18.661 64.211 64.211 76 H ALA 13 H ALA 13 18.673 65.453 65.453 77 HA ALA 13 HA ALA 13 20.324 63.425 63.425 78 1HB ALA 13 1HB ALA 13 18.961 65.766 65.766 79 2HB ALA 13 2HB ALA 13 19.217 64.480 64.480 80 3HB ALA 13 3HB ALA 13 20.590 65.163 65.163 81 H ALA 14 H ALA 14 16.847 63.868 63.868 82 HA ALA 14 HA ALA 14 16.306 61.812 61.812 83 1HB ALA 14 1HB ALA 14 14.813 63.272 63.272 84 2HB ALA 14 2HB ALA 14 14.307 61.583 61.583 85 3HB ALA 14 3HB ALA 14 14.233 62.557 62.557 86 H ALA 15 H ALA 15 17.072 61.652 61.652 87 HA ALA 15 HA ALA 15 16.798 58.705 58.705 88 1HB ALA 15 1HB ALA 15 17.137 60.847 60.847 89 2HB ALA 15 2HB ALA 15 17.790 59.255 59.255 90 3HB ALA 15 3HB ALA 15 16.076 59.438 59.438 91 H GLN 16 H GLN 16 19.255 61.218 61.218 92 HA GLN 16 HA GLN 16 21.443 59.333 59.333 93 1HB GLN 16 1HB GLN 16 21.839 62.072 62.072 94 2HB GLN 16 2HB GLN 16 22.873 61.188 61.188 95 1HG GLN 16 1HG GLN 16 20.399 62.783 62.783 96 2HG GLN 16 2HG GLN 16 21.925 62.750 62.750 97 1HE2 GLN 16 1HE2 GLN 16 18.949 60.548 60.548 98 2HE2 GLN 16 2HE2 GLN 16 18.764 61.872 61.872 99 1HN NH2 17 1HN NH2 17 22.857 58.397 58.397 100 2HN NH2 17 2HN NH2 17 21.461 57.892 57.892 Start of MODEL 4 1 1H ACE 0 1H ACE 0 24.775 59.787 59.787 2 2H ACE 0 2H ACE 0 26.259 60.674 60.674 3 3H ACE 0 3H ACE 0 25.802 59.292 59.292 4 H ASP 1 H ASP 1 26.284 62.099 62.099 5 HA ASP 1 HA ASP 1 23.908 63.534 63.534 6 1HB ASP 1 1HB ASP 1 26.324 64.227 64.227 7 2HB ASP 1 2HB ASP 1 26.155 63.293 63.293 8 H LYS 2 H LYS 2 22.169 63.136 63.136 9 HA LYS 2 HA LYS 2 21.985 60.607 60.607 10 1HB LYS 2 1HB LYS 2 20.084 61.944 61.944 11 2HB LYS 2 2HB LYS 2 20.064 62.909 62.909 12 1HG LYS 2 1HG LYS 2 19.898 60.680 60.680 13 2HG LYS 2 2HG LYS 2 19.525 59.951 59.951 14 1HD LYS 2 1HD LYS 2 17.562 61.299 61.299 15 2HD LYS 2 2HD LYS 2 18.008 62.327 62.327 16 1HE LYS 2 1HE LYS 2 17.357 60.769 60.769 17 2HE LYS 2 2HE LYS 2 17.726 59.401 59.401 18 1HZ LYS 2 1HZ LYS 2 15.482 61.272 61.272 19 2HZ LYS 2 2HZ LYS 2 15.310 59.830 59.830 20 3HZ LYS 2 3HZ LYS 2 15.771 59.773 59.773 21 H ASP 3 H ASP 3 22.915 63.838 63.838 22 HA ASP 3 HA ASP 3 22.769 63.099 63.099 23 1HB ASP 3 1HB ASP 3 22.946 65.794 65.794 24 2HB ASP 3 2HB ASP 3 23.074 65.576 65.576 25 H GLY 4 H GLY 4 24.919 63.112 63.112 26 1HA GLY 4 1HA GLY 4 27.262 62.990 62.990 27 2HA GLY 4 2HA GLY 4 27.203 62.713 62.713 28 H ASP 5 H ASP 5 25.878 65.586 65.586 29 HA ASP 5 HA ASP 5 27.771 67.221 67.221 30 1HB ASP 5 1HB ASP 5 26.263 69.055 69.055 31 2HB ASP 5 2HB ASP 5 25.266 67.653 67.653 32 H GLY 6 H GLY 6 27.105 66.286 66.286 33 1HA GLY 6 1HA GLY 6 28.973 66.531 66.531 34 2HA GLY 6 2HA GLY 6 29.311 68.101 68.101 35 H TYR 7 H TYR 7 26.021 67.866 67.866 36 HA TYR 7 HA TYR 7 25.836 68.935 68.935 37 1HB TYR 7 1HB TYR 7 24.658 70.171 70.171 38 2HB TYR 7 2HB TYR 7 24.250 70.673 70.673 39 HD1 TYR 7 HD1 TYR 7 25.964 71.709 71.709 40 HD2 TYR 7 HD2 TYR 7 26.780 70.741 70.741 41 HE1 TYR 7 HE1 TYR 7 27.970 73.167 73.167 42 HE2 TYR 7 HE2 TYR 7 28.786 72.198 72.198 43 HH TYR 7 HH TYR 7 29.348 74.459 74.459 44 H ILE 8 H ILE 8 24.118 68.108 68.108 45 HA ILE 8 HA ILE 8 22.139 66.489 66.489 46 HB ILE 8 HB ILE 8 23.117 66.305 66.305 47 1HG1 ILE 8 1HG1 ILE 8 23.128 63.815 63.815 48 2HG1 ILE 8 2HG1 ILE 8 23.629 64.927 64.927 49 1HG2 ILE 8 1HG2 ILE 8 20.600 66.015 66.015 50 2HG2 ILE 8 2HG2 ILE 8 20.931 64.641 64.641 51 3HG2 ILE 8 3HG2 ILE 8 21.459 64.609 64.609 52 1HD1 ILE 8 1HD1 ILE 8 24.844 64.973 64.973 53 2HD1 ILE 8 2HD1 ILE 8 25.510 64.001 64.001 54 3HD1 ILE 8 3HD1 ILE 8 25.450 65.758 65.758 55 H SER 9 H SER 9 20.073 67.277 67.277 56 HA SER 9 HA SER 9 19.427 69.698 69.698 57 1HB SER 9 1HB SER 9 17.749 68.034 68.034 58 2HB SER 9 2HB SER 9 17.259 69.579 69.579 59 HG SER 9 HG SER 9 19.724 69.334 69.334 60 H ALA 10 H ALA 10 16.915 69.561 69.561 61 HA ALA 10 HA ALA 10 17.014 67.987 67.987 62 1HB ALA 10 1HB ALA 10 14.660 69.290 69.290 63 2HB ALA 10 2HB ALA 10 14.596 68.608 68.608 64 3HB ALA 10 3HB ALA 10 15.636 69.993 69.993 65 H ALA 11 H ALA 11 14.589 67.625 67.625 66 HA ALA 11 HA ALA 11 13.838 64.983 64.983 67 1HB ALA 11 1HB ALA 11 12.723 66.671 66.671 68 2HB ALA 11 2HB ALA 11 13.757 65.891 65.891 69 3HB ALA 11 3HB ALA 11 12.573 64.940 64.940 70 H GLU 12 H GLU 12 16.667 66.150 66.150 71 HA GLU 12 HA GLU 12 17.315 63.741 63.741 72 1HB GLU 12 1HB GLU 12 18.235 66.246 66.246 73 2HB GLU 12 2HB GLU 12 19.447 65.605 65.605 74 1HG GLU 12 1HG GLU 12 20.162 63.965 63.965 75 2HG GLU 12 2HG GLU 12 18.719 64.157 64.157 76 H ALA 13 H ALA 13 18.733 65.187 65.187 77 HA ALA 13 HA ALA 13 20.402 63.107 63.107 78 1HB ALA 13 1HB ALA 13 18.689 65.015 65.015 79 2HB ALA 13 2HB ALA 13 19.692 63.814 63.814 80 3HB ALA 13 3HB ALA 13 20.438 65.034 65.034 81 H ALA 14 H ALA 14 16.914 63.396 63.396 82 HA ALA 14 HA ALA 14 16.382 61.191 61.191 83 1HB ALA 14 1HB ALA 14 14.901 62.528 62.528 84 2HB ALA 14 2HB ALA 14 14.311 60.956 60.956 85 3HB ALA 14 3HB ALA 14 14.425 62.297 62.297 86 H ALA 15 H ALA 15 17.135 61.298 61.298 87 HA ALA 15 HA ALA 15 16.972 58.347 58.347 88 1HB ALA 15 1HB ALA 15 17.181 60.621 60.621 89 2HB ALA 15 2HB ALA 15 17.900 59.088 59.088 90 3HB ALA 15 3HB ALA 15 16.186 59.167 59.167 91 H GLN 16 H GLN 16 19.305 60.910 60.910 92 HA GLN 16 HA GLN 16 21.578 59.215 59.215 93 1HB GLN 16 1HB GLN 16 21.779 61.845 61.845 94 2HB GLN 16 2HB GLN 16 22.930 61.127 61.127 95 1HG GLN 16 1HG GLN 16 20.447 62.679 62.679 96 2HG GLN 16 2HG GLN 16 21.982 62.674 62.674 97 1HE2 GLN 16 1HE2 GLN 16 19.033 60.654 60.654 98 2HE2 GLN 16 2HE2 GLN 16 18.877 61.989 61.989 99 1HN NH2 17 1HN NH2 17 22.447 60.009 60.009 100 2HN NH2 17 2HN NH2 17 21.244 61.037 61.037 Start of MODEL 5 1 1H ACE 0 1H ACE 0 24.997 59.509 59.509 2 2H ACE 0 2H ACE 0 26.348 60.635 60.635 3 3H ACE 0 3H ACE 0 26.158 59.345 59.345 4 H ASP 1 H ASP 1 26.355 62.055 62.055 5 HA ASP 1 HA ASP 1 23.928 63.447 63.447 6 1HB ASP 1 1HB ASP 1 26.378 64.092 64.092 7 2HB ASP 1 2HB ASP 1 25.977 63.325 63.325 8 H LYS 2 H LYS 2 22.157 63.112 63.112 9 HA LYS 2 HA LYS 2 21.915 60.578 60.578 10 1HB LYS 2 1HB LYS 2 19.998 61.582 61.582 11 2HB LYS 2 2HB LYS 2 20.043 62.964 62.964 12 1HG LYS 2 1HG LYS 2 18.943 61.835 61.835 13 2HG LYS 2 2HG LYS 2 19.995 60.430 60.430 14 1HD LYS 2 1HD LYS 2 18.682 59.533 59.533 15 2HD LYS 2 2HD LYS 2 17.810 61.051 61.051 16 1HE LYS 2 1HE LYS 2 16.265 60.409 60.409 17 2HE LYS 2 2HE LYS 2 17.518 60.210 60.210 18 1HZ LYS 2 1HZ LYS 2 17.039 58.162 58.162 19 2HZ LYS 2 2HZ LYS 2 16.161 58.175 58.175 20 3HZ LYS 2 3HZ LYS 2 17.851 57.996 57.996 21 H ASP 3 H ASP 3 22.446 63.944 63.944 22 HA ASP 3 HA ASP 3 22.255 63.200 63.200 23 1HB ASP 3 1HB ASP 3 22.486 65.824 65.824 24 2HB ASP 3 2HB ASP 3 22.747 65.724 65.724 25 H GLY 4 H GLY 4 24.592 63.392 63.392 26 1HA GLY 4 1HA GLY 4 26.927 63.151 63.151 27 2HA GLY 4 2HA GLY 4 26.744 62.783 62.783 28 H ASP 5 H ASP 5 25.827 65.741 65.741 29 HA ASP 5 HA ASP 5 27.553 67.258 67.258 30 1HB ASP 5 1HB ASP 5 26.110 69.158 69.158 31 2HB ASP 5 2HB ASP 5 25.084 67.768 67.768 32 H GLY 6 H GLY 6 26.976 66.568 66.568 33 1HA GLY 6 1HA GLY 6 29.020 66.840 66.840 34 2HA GLY 6 2HA GLY 6 29.212 68.429 68.429 35 H TYR 7 H TYR 7 25.958 67.998 67.998 36 HA TYR 7 HA TYR 7 25.869 68.990 68.990 37 1HB TYR 7 1HB TYR 7 25.031 70.414 70.414 38 2HB TYR 7 2HB TYR 7 23.980 70.564 70.564 39 HD1 TYR 7 HD1 TYR 7 27.611 70.728 70.728 40 HD2 TYR 7 HD2 TYR 7 24.467 72.180 72.180 41 HE1 TYR 7 HE1 TYR 7 29.177 72.372 72.372 42 HE2 TYR 7 HE2 TYR 7 26.032 73.824 73.824 43 HH TYR 7 HH TYR 7 28.588 74.897 74.897 44 H ILE 8 H ILE 8 24.116 68.230 68.230 45 HA ILE 8 HA ILE 8 22.162 66.558 66.558 46 HB ILE 8 HB ILE 8 23.226 66.369 66.369 47 1HG1 ILE 8 1HG1 ILE 8 23.146 63.878 63.878 48 2HG1 ILE 8 2HG1 ILE 8 23.667 65.012 65.012 49 1HG2 ILE 8 1HG2 ILE 8 20.704 66.089 66.089 50 2HG2 ILE 8 2HG2 ILE 8 20.976 64.718 64.718 51 3HG2 ILE 8 3HG2 ILE 8 21.588 64.678 64.678 52 1HD1 ILE 8 1HD1 ILE 8 25.279 65.923 65.923 53 2HD1 ILE 8 2HD1 ILE 8 24.974 64.383 64.383 54 3HD1 ILE 8 3HD1 ILE 8 25.692 64.412 64.412 55 H SER 9 H SER 9 20.119 67.375 67.375 56 HA SER 9 HA SER 9 19.431 69.751 69.751 57 1HB SER 9 1HB SER 9 17.749 68.064 68.064 58 2HB SER 9 2HB SER 9 17.283 69.629 69.629 59 HG SER 9 HG SER 9 18.260 70.326 70.326 60 H ALA 10 H ALA 10 16.924 69.570 69.570 61 HA ALA 10 HA ALA 10 17.037 67.967 67.967 62 1HB ALA 10 1HB ALA 10 15.528 70.064 70.064 63 2HB ALA 10 2HB ALA 10 14.380 68.780 68.780 64 3HB ALA 10 3HB ALA 10 15.016 68.938 68.938 65 H ALA 11 H ALA 11 14.557 67.630 67.630 66 HA ALA 11 HA ALA 11 13.826 64.983 64.983 67 1HB ALA 11 1HB ALA 11 13.267 66.847 66.847 68 2HB ALA 11 2HB ALA 11 13.670 65.302 65.302 69 3HB ALA 11 3HB ALA 11 12.362 65.395 65.395 70 H GLU 12 H GLU 12 16.661 66.189 66.189 71 HA GLU 12 HA GLU 12 17.382 63.733 63.733 72 1HB GLU 12 1HB GLU 12 18.247 66.268 66.268 73 2HB GLU 12 2HB GLU 12 19.482 65.656 65.656 74 1HG GLU 12 1HG GLU 12 20.170 63.980 63.980 75 2HG GLU 12 2HG GLU 12 18.724 64.180 64.180 76 H ALA 13 H ALA 13 18.791 65.353 65.353 77 HA ALA 13 HA ALA 13 20.446 63.293 63.293 78 1HB ALA 13 1HB ALA 13 18.738 65.214 65.214 79 2HB ALA 13 2HB ALA 13 19.987 64.191 64.191 80 3HB ALA 13 3HB ALA 13 20.426 65.432 65.432 81 H ALA 14 H ALA 14 16.975 63.704 63.704 82 HA ALA 14 HA ALA 14 16.426 61.598 61.598 83 1HB ALA 14 1HB ALA 14 14.898 63.289 63.289 84 2HB ALA 14 2HB ALA 14 14.566 61.709 61.709 85 3HB ALA 14 3HB ALA 14 14.256 61.990 61.990 86 H ALA 15 H ALA 15 17.114 61.544 61.544 87 HA ALA 15 HA ALA 15 16.853 58.597 58.597 88 1HB ALA 15 1HB ALA 15 17.111 60.787 60.787 89 2HB ALA 15 2HB ALA 15 17.766 59.210 59.210 90 3HB ALA 15 3HB ALA 15 16.064 59.368 59.368 91 H GLN 16 H GLN 16 19.316 61.125 61.125 92 HA GLN 16 HA GLN 16 21.501 59.308 59.308 93 1HB GLN 16 1HB GLN 16 21.824 61.952 61.952 94 2HB GLN 16 2HB GLN 16 22.933 61.166 61.166 95 1HG GLN 16 1HG GLN 16 20.487 62.783 62.783 96 2HG GLN 16 2HG GLN 16 22.031 62.752 62.752 97 1HE2 GLN 16 1HE2 GLN 16 19.000 60.448 60.448 98 2HE2 GLN 16 2HE2 GLN 16 18.800 61.562 61.562 99 1HN NH2 17 1HN NH2 17 20.868 59.733 59.733 100 2HN NH2 17 2HN NH2 17 19.635 59.511 59.511 Start of MODEL 6 1 1H ACE 0 1H ACE 0 26.285 60.941 60.941 2 2H ACE 0 2H ACE 0 26.246 59.649 59.649 3 3H ACE 0 3H ACE 0 24.987 59.748 59.748 4 H ASP 1 H ASP 1 26.379 62.318 62.318 5 HA ASP 1 HA ASP 1 23.923 63.626 63.626 6 1HB ASP 1 1HB ASP 1 26.102 64.668 64.668 7 2HB ASP 1 2HB ASP 1 26.392 63.512 63.512 8 H LYS 2 H LYS 2 22.278 63.280 63.280 9 HA LYS 2 HA LYS 2 22.352 60.734 60.734 10 1HB LYS 2 1HB LYS 2 20.302 61.135 61.135 11 2HB LYS 2 2HB LYS 2 20.183 62.777 62.777 12 1HG LYS 2 1HG LYS 2 19.821 61.939 61.939 13 2HG LYS 2 2HG LYS 2 20.101 60.282 60.282 14 1HD LYS 2 1HD LYS 2 18.101 60.266 60.266 15 2HD LYS 2 2HD LYS 2 17.899 62.010 62.010 16 1HE LYS 2 1HE LYS 2 17.924 60.185 60.185 17 2HE LYS 2 2HE LYS 2 16.440 60.517 60.517 18 1HZ LYS 2 1HZ LYS 2 17.524 62.974 62.974 19 2HZ LYS 2 2HZ LYS 2 17.909 62.202 62.202 20 3HZ LYS 2 3HZ LYS 2 16.290 62.304 62.304 21 H ASP 3 H ASP 3 22.997 64.031 64.031 22 HA ASP 3 HA ASP 3 22.485 63.615 63.615 23 1HB ASP 3 1HB ASP 3 21.966 65.807 65.807 24 2HB ASP 3 2HB ASP 3 23.283 66.306 66.306 25 H GLY 4 H GLY 4 24.933 63.196 63.196 26 1HA GLY 4 1HA GLY 4 27.277 63.220 63.220 27 2HA GLY 4 2HA GLY 4 26.982 63.022 63.022 28 H ASP 5 H ASP 5 25.755 65.791 65.791 29 HA ASP 5 HA ASP 5 27.471 67.533 67.533 30 1HB ASP 5 1HB ASP 5 25.940 69.307 69.307 31 2HB ASP 5 2HB ASP 5 24.958 67.885 67.885 32 H GLY 6 H GLY 6 26.904 66.660 66.660 33 1HA GLY 6 1HA GLY 6 28.925 66.839 66.839 34 2HA GLY 6 2HA GLY 6 29.206 68.422 68.422 35 H TYR 7 H TYR 7 25.904 67.942 67.942 36 HA TYR 7 HA TYR 7 25.895 69.048 69.048 37 1HB TYR 7 1HB TYR 7 24.559 70.336 70.336 38 2HB TYR 7 2HB TYR 7 24.271 70.810 70.810 39 HD1 TYR 7 HD1 TYR 7 26.167 71.709 71.709 40 HD2 TYR 7 HD2 TYR 7 26.534 71.020 71.020 41 HE1 TYR 7 HE1 TYR 7 28.181 73.156 73.156 42 HE2 TYR 7 HE2 TYR 7 28.548 72.468 72.468 43 HH TYR 7 HH TYR 7 30.360 73.170 73.170 44 H ILE 8 H ILE 8 24.116 68.389 68.389 45 HA ILE 8 HA ILE 8 22.142 66.655 66.655 46 HB ILE 8 HB ILE 8 23.240 66.580 66.580 47 1HG1 ILE 8 1HG1 ILE 8 23.159 64.041 64.041 48 2HG1 ILE 8 2HG1 ILE 8 23.609 65.101 65.101 49 1HG2 ILE 8 1HG2 ILE 8 20.698 66.296 66.296 50 2HG2 ILE 8 2HG2 ILE 8 20.995 64.850 64.850 51 3HG2 ILE 8 3HG2 ILE 8 21.598 64.947 64.947 52 1HD1 ILE 8 1HD1 ILE 8 24.963 65.149 65.149 53 2HD1 ILE 8 2HD1 ILE 8 25.570 64.234 64.234 54 3HD1 ILE 8 3HD1 ILE 8 25.476 65.993 65.993 55 H SER 9 H SER 9 20.082 67.454 67.454 56 HA SER 9 HA SER 9 19.427 69.886 69.886 57 1HB SER 9 1HB SER 9 17.650 68.215 68.215 58 2HB SER 9 2HB SER 9 17.332 69.855 69.855 59 HG SER 9 HG SER 9 18.302 70.288 70.288 60 H ALA 10 H ALA 10 17.075 69.855 69.855 61 HA ALA 10 HA ALA 10 17.131 68.173 68.173 62 1HB ALA 10 1HB ALA 10 14.920 69.760 69.760 63 2HB ALA 10 2HB ALA 10 14.637 68.819 68.819 64 3HB ALA 10 3HB ALA 10 15.806 70.139 70.139 65 H ALA 11 H ALA 11 14.687 68.003 68.003 66 HA ALA 11 HA ALA 11 13.770 65.399 65.399 67 1HB ALA 11 1HB ALA 11 12.958 67.247 67.247 68 2HB ALA 11 2HB ALA 11 13.843 66.191 66.191 69 3HB ALA 11 3HB ALA 11 12.505 65.549 65.549 70 H GLU 12 H GLU 12 16.675 66.458 66.458 71 HA GLU 12 HA GLU 12 17.255 63.950 63.950 72 1HB GLU 12 1HB GLU 12 18.185 66.435 66.435 73 2HB GLU 12 2HB GLU 12 19.427 65.851 65.851 74 1HG GLU 12 1HG GLU 12 20.006 64.046 64.046 75 2HG GLU 12 2HG GLU 12 18.589 64.326 64.326 76 H ALA 13 H ALA 13 18.766 65.589 65.589 77 HA ALA 13 HA ALA 13 20.432 63.542 63.542 78 1HB ALA 13 1HB ALA 13 20.156 65.834 65.834 79 2HB ALA 13 2HB ALA 13 18.702 65.220 65.220 80 3HB ALA 13 3HB ALA 13 20.273 64.508 64.508 81 H ALA 14 H ALA 14 16.962 63.933 63.933 82 HA ALA 14 HA ALA 14 16.444 61.818 61.818 83 1HB ALA 14 1HB ALA 14 14.884 62.835 62.835 84 2HB ALA 14 2HB ALA 14 14.266 61.552 61.552 85 3HB ALA 14 3HB ALA 14 14.584 63.152 63.152 86 H ALA 15 H ALA 15 17.189 61.773 61.773 87 HA ALA 15 HA ALA 15 16.942 58.826 58.826 88 1HB ALA 15 1HB ALA 15 17.465 60.994 60.994 89 2HB ALA 15 2HB ALA 15 17.781 59.303 59.303 90 3HB ALA 15 3HB ALA 15 16.150 59.819 59.819 91 H GLN 16 H GLN 16 19.331 61.314 61.314 92 HA GLN 16 HA GLN 16 21.558 59.474 59.474 93 1HB GLN 16 1HB GLN 16 21.959 62.196 62.196 94 2HB GLN 16 2HB GLN 16 22.959 61.338 61.338 95 1HG GLN 16 1HG GLN 16 20.432 62.900 62.900 96 2HG GLN 16 2HG GLN 16 21.952 62.962 62.962 97 1HE2 GLN 16 1HE2 GLN 16 19.164 60.887 60.887 98 2HE2 GLN 16 2HE2 GLN 16 19.003 62.311 62.311 99 1HN NH2 17 1HN NH2 17 21.702 57.903 57.903 100 2HN NH2 17 2HN NH2 17 23.114 58.815 58.815 Start of MODEL 7 1 1H ACE 0 1H ACE 0 25.912 60.756 60.756 2 2H ACE 0 2H ACE 0 26.570 59.900 59.900 3 3H ACE 0 3H ACE 0 25.104 59.312 59.312 4 H ASP 1 H ASP 1 26.379 62.164 62.164 5 HA ASP 1 HA ASP 1 23.926 63.470 63.470 6 1HB ASP 1 1HB ASP 1 26.402 64.119 64.119 7 2HB ASP 1 2HB ASP 1 25.993 63.334 63.334 8 H LYS 2 H LYS 2 22.212 63.043 63.043 9 HA LYS 2 HA LYS 2 22.005 60.430 60.430 10 1HB LYS 2 1HB LYS 2 20.194 62.309 62.309 11 2HB LYS 2 2HB LYS 2 20.097 62.483 62.483 12 1HG LYS 2 1HG LYS 2 20.127 59.710 59.710 13 2HG LYS 2 2HG LYS 2 18.649 60.651 60.651 14 1HD LYS 2 1HD LYS 2 20.048 60.364 60.364 15 2HD LYS 2 2HD LYS 2 18.768 59.273 59.273 16 1HE LYS 2 1HE LYS 2 17.170 61.050 61.050 17 2HE LYS 2 2HE LYS 2 18.424 62.278 62.278 18 1HZ LYS 2 1HZ LYS 2 18.604 60.502 60.502 19 2HZ LYS 2 2HZ LYS 2 16.983 60.981 60.981 20 3HZ LYS 2 3HZ LYS 2 18.202 62.152 62.152 21 H ASP 3 H ASP 3 22.727 63.665 63.665 22 HA ASP 3 HA ASP 3 22.824 62.597 62.597 23 1HB ASP 3 1HB ASP 3 22.439 65.252 65.252 24 2HB ASP 3 2HB ASP 3 23.503 65.250 65.250 25 H GLY 4 H GLY 4 24.862 63.142 63.142 26 1HA GLY 4 1HA GLY 4 27.194 62.880 62.880 27 2HA GLY 4 2HA GLY 4 27.220 62.457 62.457 28 H ASP 5 H ASP 5 25.890 65.449 65.449 29 HA ASP 5 HA ASP 5 27.797 66.956 66.956 30 1HB ASP 5 1HB ASP 5 26.319 68.831 68.831 31 2HB ASP 5 2HB ASP 5 25.293 67.426 67.426 32 H GLY 6 H GLY 6 27.095 66.248 66.248 33 1HA GLY 6 1HA GLY 6 29.040 66.529 66.529 34 2HA GLY 6 2HA GLY 6 29.313 68.095 68.095 35 H TYR 7 H TYR 7 26.047 67.858 67.858 36 HA TYR 7 HA TYR 7 25.886 68.866 68.866 37 1HB TYR 7 1HB TYR 7 24.591 70.191 70.191 38 2HB TYR 7 2HB TYR 7 24.462 70.720 70.720 39 HD1 TYR 7 HD1 TYR 7 26.686 71.236 71.236 40 HD2 TYR 7 HD2 TYR 7 26.341 70.984 70.984 41 HE1 TYR 7 HE1 TYR 7 28.784 72.535 72.535 42 HE2 TYR 7 HE2 TYR 7 28.440 72.283 72.283 43 HH TYR 7 HH TYR 7 30.276 73.365 73.365 44 H ILE 8 H ILE 8 24.152 68.094 68.094 45 HA ILE 8 HA ILE 8 22.144 66.486 66.486 46 HB ILE 8 HB ILE 8 23.101 66.399 66.399 47 1HG1 ILE 8 1HG1 ILE 8 23.063 63.859 63.859 48 2HG1 ILE 8 2HG1 ILE 8 23.628 64.921 64.921 49 1HG2 ILE 8 1HG2 ILE 8 20.570 66.138 66.138 50 2HG2 ILE 8 2HG2 ILE 8 20.912 64.686 64.686 51 3HG2 ILE 8 3HG2 ILE 8 21.411 64.784 64.784 52 1HD1 ILE 8 1HD1 ILE 8 24.790 65.310 65.310 53 2HD1 ILE 8 2HD1 ILE 8 25.317 63.901 63.901 54 3HD1 ILE 8 3HD1 ILE 8 25.543 65.521 65.521 55 H SER 9 H SER 9 20.070 67.297 67.297 56 HA SER 9 HA SER 9 19.475 69.787 69.787 57 1HB SER 9 1HB SER 9 17.759 68.088 68.088 58 2HB SER 9 2HB SER 9 17.295 69.660 69.660 59 HG SER 9 HG SER 9 18.297 69.637 69.637 60 H ALA 10 H ALA 10 16.872 69.624 69.624 61 HA ALA 10 HA ALA 10 16.984 68.200 68.200 62 1HB ALA 10 1HB ALA 10 15.360 70.168 70.168 63 2HB ALA 10 2HB ALA 10 14.277 68.781 68.781 64 3HB ALA 10 3HB ALA 10 15.113 69.383 69.383 65 H ALA 11 H ALA 11 14.485 67.673 67.673 66 HA ALA 11 HA ALA 11 13.862 65.037 65.037 67 1HB ALA 11 1HB ALA 11 12.566 66.570 66.570 68 2HB ALA 11 2HB ALA 11 13.650 65.959 65.959 69 3HB ALA 11 3HB ALA 11 12.593 64.848 64.848 70 H GLU 12 H GLU 12 16.578 66.227 66.227 71 HA GLU 12 HA GLU 12 17.228 63.788 63.788 72 1HB GLU 12 1HB GLU 12 18.106 66.277 66.277 73 2HB GLU 12 2HB GLU 12 19.336 65.735 65.735 74 1HG GLU 12 1HG GLU 12 20.045 63.979 63.979 75 2HG GLU 12 2HG GLU 12 18.648 64.205 64.205 76 H ALA 13 H ALA 13 18.658 65.306 65.306 77 HA ALA 13 HA ALA 13 20.381 63.244 63.244 78 1HB ALA 13 1HB ALA 13 19.759 65.576 65.576 79 2HB ALA 13 2HB ALA 13 18.724 64.552 64.552 80 3HB ALA 13 3HB ALA 13 20.465 64.270 64.270 81 H ALA 14 H ALA 14 16.905 63.554 63.554 82 HA ALA 14 HA ALA 14 16.446 61.365 61.365 83 1HB ALA 14 1HB ALA 14 14.776 63.066 63.066 84 2HB ALA 14 2HB ALA 14 14.633 61.782 61.782 85 3HB ALA 14 3HB ALA 14 14.213 61.465 61.465 86 H ALA 15 H ALA 15 17.084 61.454 61.454 87 HA ALA 15 HA ALA 15 16.870 58.507 58.507 88 1HB ALA 15 1HB ALA 15 17.133 60.771 60.771 89 2HB ALA 15 2HB ALA 15 17.715 59.182 59.182 90 3HB ALA 15 3HB ALA 15 16.028 59.396 59.396 91 H GLN 16 H GLN 16 19.264 61.044 61.044 92 HA GLN 16 HA GLN 16 21.496 59.365 59.365 93 1HB GLN 16 1HB GLN 16 21.683 61.895 61.895 94 2HB GLN 16 2HB GLN 16 22.890 61.222 61.222 95 1HG GLN 16 1HG GLN 16 20.447 62.814 62.814 96 2HG GLN 16 2HG GLN 16 22.025 62.837 62.837 97 1HE2 GLN 16 1HE2 GLN 16 19.087 60.680 60.680 98 2HE2 GLN 16 2HE2 GLN 16 18.824 61.804 61.804 99 1HN NH2 17 1HN NH2 17 20.311 58.810 58.810 100 2HN NH2 17 2HN NH2 17 20.152 57.869 57.869 Start of MODEL 8 1 1H ACE 0 1H ACE 0 25.162 59.653 59.653 2 2H ACE 0 2H ACE 0 26.159 61.066 61.066 3 3H ACE 0 3H ACE 0 26.587 59.985 59.985 4 H ASP 1 H ASP 1 26.469 62.354 62.354 5 HA ASP 1 HA ASP 1 23.985 63.612 63.612 6 1HB ASP 1 1HB ASP 1 26.365 64.433 64.433 7 2HB ASP 1 2HB ASP 1 26.199 63.495 63.495 8 H LYS 2 H LYS 2 22.278 63.074 63.074 9 HA LYS 2 HA LYS 2 22.330 60.512 60.512 10 1HB LYS 2 1HB LYS 2 20.281 61.051 61.051 11 2HB LYS 2 2HB LYS 2 20.211 62.643 62.643 12 1HG LYS 2 1HG LYS 2 19.960 61.571 61.571 13 2HG LYS 2 2HG LYS 2 19.992 59.986 59.986 14 1HD LYS 2 1HD LYS 2 17.958 60.479 60.479 15 2HD LYS 2 2HD LYS 2 17.961 62.143 62.143 16 1HE LYS 2 1HE LYS 2 17.902 61.131 61.131 17 2HE LYS 2 2HE LYS 2 17.482 59.611 59.611 18 1HZ LYS 2 1HZ LYS 2 15.629 60.798 60.798 19 2HZ LYS 2 2HZ LYS 2 15.992 62.172 62.172 20 3HZ LYS 2 3HZ LYS 2 15.485 60.742 60.742 21 H ASP 3 H ASP 3 22.678 63.883 63.883 22 HA ASP 3 HA ASP 3 22.351 63.299 63.299 23 1HB ASP 3 1HB ASP 3 22.423 65.751 65.751 24 2HB ASP 3 2HB ASP 3 23.054 65.900 65.900 25 H GLY 4 H GLY 4 24.792 63.444 63.444 26 1HA GLY 4 1HA GLY 4 27.103 63.032 63.032 27 2HA GLY 4 2HA GLY 4 26.856 62.943 62.943 28 H ASP 5 H ASP 5 25.645 65.740 65.740 29 HA ASP 5 HA ASP 5 27.675 67.373 67.373 30 1HB ASP 5 1HB ASP 5 26.200 69.233 69.233 31 2HB ASP 5 2HB ASP 5 25.183 67.871 67.871 32 H GLY 6 H GLY 6 27.206 66.038 66.038 33 1HA GLY 6 1HA GLY 6 28.841 66.290 66.290 34 2HA GLY 6 2HA GLY 6 29.246 67.880 67.880 35 H TYR 7 H TYR 7 26.064 68.124 68.124 36 HA TYR 7 HA TYR 7 25.851 68.976 68.976 37 1HB TYR 7 1HB TYR 7 24.615 70.220 70.220 38 2HB TYR 7 2HB TYR 7 24.266 70.725 70.725 39 HD1 TYR 7 HD1 TYR 7 26.081 71.670 71.670 40 HD2 TYR 7 HD2 TYR 7 26.669 70.832 70.832 41 HE1 TYR 7 HE1 TYR 7 28.110 73.094 73.094 42 HE2 TYR 7 HE2 TYR 7 28.698 72.257 72.257 43 HH TYR 7 HH TYR 7 29.678 74.056 74.056 44 H ILE 8 H ILE 8 24.130 68.230 68.230 45 HA ILE 8 HA ILE 8 22.140 66.535 66.535 46 HB ILE 8 HB ILE 8 23.165 66.496 66.496 47 1HG1 ILE 8 1HG1 ILE 8 23.228 63.954 63.954 48 2HG1 ILE 8 2HG1 ILE 8 23.523 64.919 64.919 49 1HG2 ILE 8 1HG2 ILE 8 20.648 66.194 66.194 50 2HG2 ILE 8 2HG2 ILE 8 20.952 64.776 64.776 51 3HG2 ILE 8 3HG2 ILE 8 21.522 64.816 64.816 52 1HD1 ILE 8 1HD1 ILE 8 25.163 66.198 66.198 53 2HD1 ILE 8 2HD1 ILE 8 25.209 64.582 64.582 54 3HD1 ILE 8 3HD1 ILE 8 25.690 64.825 64.825 55 H SER 9 H SER 9 20.075 67.324 67.324 56 HA SER 9 HA SER 9 19.436 69.801 69.801 57 1HB SER 9 1HB SER 9 17.751 68.093 68.093 58 2HB SER 9 2HB SER 9 17.278 69.665 69.665 59 HG SER 9 HG SER 9 18.240 70.262 70.262 60 H ALA 10 H ALA 10 16.870 69.658 69.658 61 HA ALA 10 HA ALA 10 16.935 68.197 68.197 62 1HB ALA 10 1HB ALA 10 15.259 70.131 70.131 63 2HB ALA 10 2HB ALA 10 14.229 68.755 68.755 64 3HB ALA 10 3HB ALA 10 15.179 69.537 69.537 65 H ALA 11 H ALA 11 14.526 67.719 67.719 66 HA ALA 11 HA ALA 11 13.805 65.096 65.096 67 1HB ALA 11 1HB ALA 11 13.188 66.865 66.865 68 2HB ALA 11 2HB ALA 11 13.495 65.250 65.250 69 3HB ALA 11 3HB ALA 11 12.257 65.490 65.490 70 H GLU 12 H GLU 12 16.615 66.242 66.242 71 HA GLU 12 HA GLU 12 17.293 63.779 63.779 72 1HB GLU 12 1HB GLU 12 18.142 66.288 66.288 73 2HB GLU 12 2HB GLU 12 19.382 65.752 65.752 74 1HG GLU 12 1HG GLU 12 20.091 64.003 64.003 75 2HG GLU 12 2HG GLU 12 18.676 64.198 64.198 76 H ALA 13 H ALA 13 18.703 65.393 65.393 77 HA ALA 13 HA ALA 13 20.413 63.346 63.346 78 1HB ALA 13 1HB ALA 13 18.723 65.236 65.236 79 2HB ALA 13 2HB ALA 13 20.010 64.228 64.228 80 3HB ALA 13 3HB ALA 13 20.391 65.486 65.486 81 H ALA 14 H ALA 14 16.942 63.719 63.719 82 HA ALA 14 HA ALA 14 16.452 61.635 61.635 83 1HB ALA 14 1HB ALA 14 14.920 63.075 63.075 84 2HB ALA 14 2HB ALA 14 14.471 61.369 61.369 85 3HB ALA 14 3HB ALA 14 14.352 62.295 62.295 86 H ALA 15 H ALA 15 17.229 61.503 61.503 87 HA ALA 15 HA ALA 15 17.038 58.548 58.548 88 1HB ALA 15 1HB ALA 15 17.157 60.706 60.706 89 2HB ALA 15 2HB ALA 15 18.110 59.282 59.282 90 3HB ALA 15 3HB ALA 15 16.384 59.125 59.125 91 H GLN 16 H GLN 16 19.428 61.146 61.146 92 HA GLN 16 HA GLN 16 21.690 59.379 59.379 93 1HB GLN 16 1HB GLN 16 21.934 62.072 62.072 94 2HB GLN 16 2HB GLN 16 23.033 61.294 61.294 95 1HG GLN 16 1HG GLN 16 20.490 62.788 62.788 96 2HG GLN 16 2HG GLN 16 22.034 62.869 62.869 97 1HE2 GLN 16 1HE2 GLN 16 19.201 60.591 60.591 98 2HE2 GLN 16 2HE2 GLN 16 18.931 61.862 61.862 99 1HN NH2 17 1HN NH2 17 21.921 57.790 57.790 100 2HN NH2 17 2HN NH2 17 20.292 58.235 58.235 Start of MODEL 9 1 1H ACE 0 1H ACE 0 26.527 60.619 60.619 2 2H ACE 0 2H ACE 0 25.822 59.233 59.233 3 3H ACE 0 3H ACE 0 25.038 59.893 59.893 4 H ASP 1 H ASP 1 26.365 62.219 62.219 5 HA ASP 1 HA ASP 1 23.933 63.575 63.575 6 1HB ASP 1 1HB ASP 1 26.185 64.554 64.554 7 2HB ASP 1 2HB ASP 1 26.353 63.510 63.510 8 H LYS 2 H LYS 2 22.235 63.186 63.186 9 HA LYS 2 HA LYS 2 22.238 60.756 60.756 10 1HB LYS 2 1HB LYS 2 20.176 61.299 61.299 11 2HB LYS 2 2HB LYS 2 20.202 62.947 62.947 12 1HG LYS 2 1HG LYS 2 19.328 62.323 62.323 13 2HG LYS 2 2HG LYS 2 20.346 60.886 60.886 14 1HD LYS 2 1HD LYS 2 18.306 60.725 60.725 15 2HD LYS 2 2HD LYS 2 17.629 60.873 60.873 16 1HE LYS 2 1HE LYS 2 17.991 58.651 58.651 17 2HE LYS 2 2HE LYS 2 19.703 59.055 59.055 18 1HZ LYS 2 1HZ LYS 2 19.860 58.904 58.904 19 2HZ LYS 2 2HZ LYS 2 18.229 58.434 58.434 20 3HZ LYS 2 3HZ LYS 2 19.368 57.436 57.436 21 H ASP 3 H ASP 3 22.714 64.176 64.176 22 HA ASP 3 HA ASP 3 22.492 63.774 63.774 23 1HB ASP 3 1HB ASP 3 22.987 66.262 66.262 24 2HB ASP 3 2HB ASP 3 22.878 66.246 66.246 25 H GLY 4 H GLY 4 24.805 63.213 63.213 26 1HA GLY 4 1HA GLY 4 27.142 63.021 63.021 27 2HA GLY 4 2HA GLY 4 26.932 62.945 62.945 28 H ASP 5 H ASP 5 25.818 65.725 65.725 29 HA ASP 5 HA ASP 5 27.836 67.366 67.366 30 1HB ASP 5 1HB ASP 5 26.383 69.249 69.249 31 2HB ASP 5 2HB ASP 5 25.384 67.927 67.927 32 H GLY 6 H GLY 6 27.109 66.156 66.156 33 1HA GLY 6 1HA GLY 6 28.820 66.280 66.280 34 2HA GLY 6 2HA GLY 6 29.285 67.862 67.862 35 H TYR 7 H TYR 7 26.091 68.091 68.091 36 HA TYR 7 HA TYR 7 25.816 69.021 69.021 37 1HB TYR 7 1HB TYR 7 24.609 70.191 70.191 38 2HB TYR 7 2HB TYR 7 24.241 70.737 70.737 39 HD1 TYR 7 HD1 TYR 7 27.064 70.255 70.255 40 HD2 TYR 7 HD2 TYR 7 25.628 72.301 72.301 41 HE1 TYR 7 HE1 TYR 7 29.062 71.724 71.724 42 HE2 TYR 7 HE2 TYR 7 27.624 73.770 73.770 43 HH TYR 7 HH TYR 7 30.339 73.130 73.130 44 H ILE 8 H ILE 8 24.083 68.259 68.259 45 HA ILE 8 HA ILE 8 22.107 66.576 66.576 46 HB ILE 8 HB ILE 8 23.118 66.479 66.479 47 1HG1 ILE 8 1HG1 ILE 8 23.037 63.945 63.945 48 2HG1 ILE 8 2HG1 ILE 8 23.627 65.035 65.035 49 1HG2 ILE 8 1HG2 ILE 8 20.587 66.217 66.217 50 2HG2 ILE 8 2HG2 ILE 8 20.898 64.785 64.785 51 3HG2 ILE 8 3HG2 ILE 8 21.440 64.842 64.842 52 1HD1 ILE 8 1HD1 ILE 8 24.815 65.514 65.514 53 2HD1 ILE 8 2HD1 ILE 8 25.190 63.929 63.929 54 3HD1 ILE 8 3HD1 ILE 8 25.597 65.390 65.390 55 H SER 9 H SER 9 20.065 67.424 67.424 56 HA SER 9 HA SER 9 19.450 69.888 69.888 57 1HB SER 9 1HB SER 9 17.677 68.155 68.155 58 2HB SER 9 2HB SER 9 17.295 69.780 69.780 59 HG SER 9 HG SER 9 18.237 69.642 69.642 60 H ALA 10 H ALA 10 16.950 69.813 69.813 61 HA ALA 10 HA ALA 10 17.079 68.363 68.363 62 1HB ALA 10 1HB ALA 10 15.535 70.414 70.414 63 2HB ALA 10 2HB ALA 10 14.379 69.082 69.082 64 3HB ALA 10 3HB ALA 10 15.189 69.522 69.522 65 H ALA 11 H ALA 11 14.709 67.884 67.884 66 HA ALA 11 HA ALA 11 13.914 65.287 65.287 67 1HB ALA 11 1HB ALA 11 12.520 66.666 66.666 68 2HB ALA 11 2HB ALA 11 13.719 66.464 66.464 69 3HB ALA 11 3HB ALA 11 12.820 65.068 65.068 70 H GLU 12 H GLU 12 16.648 66.385 66.385 71 HA GLU 12 HA GLU 12 17.230 63.913 63.913 72 1HB GLU 12 1HB GLU 12 18.167 66.374 66.374 73 2HB GLU 12 2HB GLU 12 19.389 65.817 65.817 74 1HG GLU 12 1HG GLU 12 20.065 64.040 64.040 75 2HG GLU 12 2HG GLU 12 18.654 64.252 64.252 76 H ALA 13 H ALA 13 18.677 65.423 65.423 77 HA ALA 13 HA ALA 13 20.370 63.334 63.334 78 1HB ALA 13 1HB ALA 13 20.225 65.533 65.533 79 2HB ALA 13 2HB ALA 13 18.664 65.057 65.057 80 3HB ALA 13 3HB ALA 13 20.125 64.186 64.186 81 H ALA 14 H ALA 14 16.900 63.726 63.726 82 HA ALA 14 HA ALA 14 16.374 61.591 61.591 83 1HB ALA 14 1HB ALA 14 14.849 63.221 63.221 84 2HB ALA 14 2HB ALA 14 14.442 61.552 61.552 85 3HB ALA 14 3HB ALA 14 14.239 62.136 62.136 86 H ALA 15 H ALA 15 17.148 61.567 61.567 87 HA ALA 15 HA ALA 15 16.860 58.623 58.623 88 1HB ALA 15 1HB ALA 15 17.188 60.847 60.847 89 2HB ALA 15 2HB ALA 15 17.891 59.293 59.293 90 3HB ALA 15 3HB ALA 15 16.168 59.411 59.411 91 H GLN 16 H GLN 16 19.355 61.141 61.141 92 HA GLN 16 HA GLN 16 21.537 59.321 59.321 93 1HB GLN 16 1HB GLN 16 21.918 61.920 61.920 94 2HB GLN 16 2HB GLN 16 22.951 61.169 61.169 95 1HG GLN 16 1HG GLN 16 20.469 62.809 62.809 96 2HG GLN 16 2HG GLN 16 21.992 62.872 62.872 97 1HE2 GLN 16 1HE2 GLN 16 19.028 60.878 60.878 98 2HE2 GLN 16 2HE2 GLN 16 18.854 62.109 62.109 99 1HN NH2 17 1HN NH2 17 21.935 60.582 60.582 100 2HN NH2 17 2HN NH2 17 20.275 60.425 60.425 Start of MODEL 10 1 1H ACE 0 1H ACE 0 25.657 59.322 59.322 2 2H ACE 0 2H ACE 0 25.377 60.498 60.498 3 3H ACE 0 3H ACE 0 26.764 60.680 60.680 4 H ASP 1 H ASP 1 26.444 62.304 62.304 5 HA ASP 1 HA ASP 1 23.985 63.586 63.586 6 1HB ASP 1 1HB ASP 1 26.405 64.314 64.314 7 2HB ASP 1 2HB ASP 1 26.148 63.400 63.400 8 H LYS 2 H LYS 2 22.286 63.137 63.137 9 HA LYS 2 HA LYS 2 22.439 60.577 60.577 10 1HB LYS 2 1HB LYS 2 20.424 61.804 61.804 11 2HB LYS 2 2HB LYS 2 19.850 61.849 61.849 12 1HG LYS 2 1HG LYS 2 20.954 59.311 59.311 13 2HG LYS 2 2HG LYS 2 20.175 59.555 59.555 14 1HD LYS 2 1HD LYS 2 18.152 59.228 59.228 15 2HD LYS 2 2HD LYS 2 18.439 60.546 60.546 16 1HE LYS 2 1HE LYS 2 19.763 58.927 58.927 17 2HE LYS 2 2HE LYS 2 19.220 57.638 57.638 18 1HZ LYS 2 1HZ LYS 2 16.914 58.859 58.859 19 2HZ LYS 2 2HZ LYS 2 17.750 59.111 59.111 20 3HZ LYS 2 3HZ LYS 2 17.517 57.532 57.532 21 H ASP 3 H ASP 3 22.590 63.946 63.946 22 HA ASP 3 HA ASP 3 21.632 63.704 63.704 23 1HB ASP 3 1HB ASP 3 21.022 65.676 65.676 24 2HB ASP 3 2HB ASP 3 22.704 66.185 66.185 25 H GLY 4 H GLY 4 24.570 64.474 64.474 26 1HA GLY 4 1HA GLY 4 26.722 63.619 63.619 27 2HA GLY 4 2HA GLY 4 26.124 63.953 63.953 28 H ASP 5 H ASP 5 25.469 66.254 66.254 29 HA ASP 5 HA ASP 5 27.425 68.104 68.104 30 1HB ASP 5 1HB ASP 5 25.810 69.724 69.724 31 2HB ASP 5 2HB ASP 5 25.557 69.383 69.383 32 H GLY 6 H GLY 6 27.344 66.133 66.133 33 1HA GLY 6 1HA GLY 6 28.715 66.070 66.070 34 2HA GLY 6 2HA GLY 6 29.358 67.644 67.644 35 H TYR 7 H TYR 7 26.048 67.919 67.919 36 HA TYR 7 HA TYR 7 25.994 68.759 68.759 37 1HB TYR 7 1HB TYR 7 25.284 70.269 70.269 38 2HB TYR 7 2HB TYR 7 24.241 70.493 70.493 39 HD1 TYR 7 HD1 TYR 7 27.789 70.619 70.619 40 HD2 TYR 7 HD2 TYR 7 24.946 71.793 71.793 41 HE1 TYR 7 HE1 TYR 7 29.486 72.108 72.108 42 HE2 TYR 7 HE2 TYR 7 26.644 73.283 73.283 43 HH TYR 7 HH TYR 7 28.918 74.520 74.520 44 H ILE 8 H ILE 8 24.239 68.077 68.077 45 HA ILE 8 HA ILE 8 22.177 66.512 66.512 46 HB ILE 8 HB ILE 8 23.132 66.453 66.453 47 1HG1 ILE 8 1HG1 ILE 8 23.198 63.909 63.909 48 2HG1 ILE 8 2HG1 ILE 8 23.561 64.869 64.869 49 1HG2 ILE 8 1HG2 ILE 8 20.563 66.150 66.150 50 2HG2 ILE 8 2HG2 ILE 8 21.041 64.598 64.598 51 3HG2 ILE 8 3HG2 ILE 8 21.416 64.974 64.974 52 1HD1 ILE 8 1HD1 ILE 8 24.983 65.779 65.779 53 2HD1 ILE 8 2HD1 ILE 8 25.407 64.139 64.139 54 3HD1 ILE 8 3HD1 ILE 8 25.602 65.476 65.476 55 H SER 9 H SER 9 20.098 67.275 67.275 56 HA SER 9 HA SER 9 19.504 69.809 69.809 57 1HB SER 9 1HB SER 9 17.818 68.059 68.059 58 2HB SER 9 2HB SER 9 17.304 69.614 69.614 59 HG SER 9 HG SER 9 19.478 70.283 70.283 60 H ALA 10 H ALA 10 16.890 69.614 69.614 61 HA ALA 10 HA ALA 10 17.029 68.247 68.247 62 1HB ALA 10 1HB ALA 10 15.560 70.249 70.249 63 2HB ALA 10 2HB ALA 10 14.480 69.099 69.099 64 3HB ALA 10 3HB ALA 10 14.784 68.978 68.978 65 H ALA 11 H ALA 11 14.548 67.611 67.611 66 HA ALA 11 HA ALA 11 13.953 64.992 64.992 67 1HB ALA 11 1HB ALA 11 13.391 66.608 66.608 68 2HB ALA 11 2HB ALA 11 13.430 64.872 64.872 69 3HB ALA 11 3HB ALA 11 12.327 65.528 65.528 70 H GLU 12 H GLU 12 16.629 66.185 66.185 71 HA GLU 12 HA GLU 12 17.365 63.719 63.719 72 1HB GLU 12 1HB GLU 12 18.192 66.248 66.248 73 2HB GLU 12 2HB GLU 12 19.443 65.696 65.696 74 1HG GLU 12 1HG GLU 12 20.152 63.981 63.981 75 2HG GLU 12 2HG GLU 12 18.720 64.164 64.164 76 H ALA 13 H ALA 13 18.713 65.363 65.363 77 HA ALA 13 HA ALA 13 20.477 63.375 63.375 78 1HB ALA 13 1HB ALA 13 20.073 65.673 65.673 79 2HB ALA 13 2HB ALA 13 18.699 64.949 64.949 80 3HB ALA 13 3HB ALA 13 20.330 64.353 64.353 81 H ALA 14 H ALA 14 16.993 63.649 63.649 82 HA ALA 14 HA ALA 14 16.595 61.495 61.495 83 1HB ALA 14 1HB ALA 14 14.906 63.143 63.143 84 2HB ALA 14 2HB ALA 14 14.718 61.709 61.709 85 3HB ALA 14 3HB ALA 14 14.366 61.624 61.624 86 H ALA 15 H ALA 15 17.280 61.523 61.523 87 HA ALA 15 HA ALA 15 17.063 58.576 58.576 88 1HB ALA 15 1HB ALA 15 17.351 60.827 60.827 89 2HB ALA 15 2HB ALA 15 17.988 59.252 59.252 90 3HB ALA 15 3HB ALA 15 16.283 59.424 59.424 91 H GLN 16 H GLN 16 19.465 61.119 61.119 92 HA GLN 16 HA GLN 16 21.686 59.322 59.322 93 1HB GLN 16 1HB GLN 16 22.005 61.999 61.999 94 2HB GLN 16 2HB GLN 16 23.084 61.203 61.203 95 1HG GLN 16 1HG GLN 16 20.586 62.769 62.769 96 2HG GLN 16 2HG GLN 16 22.117 62.785 62.785 97 1HE2 GLN 16 1HE2 GLN 16 19.175 60.638 60.638 98 2HE2 GLN 16 2HE2 GLN 16 18.981 61.943 61.943 99 1HN NH2 17 1HN NH2 17 21.276 61.339 61.339 100 2HN NH2 17 2HN NH2 17 21.698 60.100 60.100 Start of MODEL 11 1 1H ACE 0 1H ACE 0 25.027 60.362 60.362 2 2H ACE 0 2H ACE 0 26.459 61.226 61.226 3 3H ACE 0 3H ACE 0 26.004 59.695 59.695 4 H ASP 1 H ASP 1 26.367 62.234 62.234 5 HA ASP 1 HA ASP 1 23.975 63.617 63.617 6 1HB ASP 1 1HB ASP 1 26.465 63.923 63.923 7 2HB ASP 1 2HB ASP 1 25.843 63.003 63.003 8 H LYS 2 H LYS 2 22.186 63.157 63.157 9 HA LYS 2 HA LYS 2 21.689 60.395 60.395 10 1HB LYS 2 1HB LYS 2 20.023 62.337 62.337 11 2HB LYS 2 2HB LYS 2 20.007 62.638 62.638 12 1HG LYS 2 1HG LYS 2 19.700 59.810 59.810 13 2HG LYS 2 2HG LYS 2 18.328 60.889 60.889 14 1HD LYS 2 1HD LYS 2 17.923 61.125 61.125 15 2HD LYS 2 2HD LYS 2 19.634 61.047 61.047 16 1HE LYS 2 1HE LYS 2 19.431 58.868 58.868 17 2HE LYS 2 2HE LYS 2 18.842 58.520 58.520 18 1HZ LYS 2 1HZ LYS 2 16.905 59.808 59.808 19 2HZ LYS 2 2HZ LYS 2 17.389 58.280 58.280 20 3HZ LYS 2 3HZ LYS 2 16.738 58.446 58.446 21 H ASP 3 H ASP 3 21.803 63.351 63.351 22 HA ASP 3 HA ASP 3 22.336 61.604 61.604 23 1HB ASP 3 1HB ASP 3 20.687 63.729 63.729 24 2HB ASP 3 2HB ASP 3 22.155 64.557 64.557 25 H GLY 4 H GLY 4 24.012 63.539 63.539 26 1HA GLY 4 1HA GLY 4 26.355 63.855 63.855 27 2HA GLY 4 2HA GLY 4 26.522 63.115 63.115 28 H ASP 5 H ASP 5 24.791 66.009 66.009 29 HA ASP 5 HA ASP 5 25.801 67.491 67.491 30 1HB ASP 5 1HB ASP 5 24.194 69.256 69.256 31 2HB ASP 5 2HB ASP 5 23.418 67.705 67.705 32 H GLY 6 H GLY 6 25.917 67.582 67.582 33 1HA GLY 6 1HA GLY 6 28.487 68.572 68.572 34 2HA GLY 6 2HA GLY 6 27.506 70.022 70.022 35 H TYR 7 H TYR 7 25.157 68.939 68.939 36 HA TYR 7 HA TYR 7 26.148 68.434 68.434 37 1HB TYR 7 1HB TYR 7 24.956 70.283 70.283 38 2HB TYR 7 2HB TYR 7 25.903 70.940 70.940 39 HD1 TYR 7 HD1 TYR 7 24.817 71.520 71.520 40 HD2 TYR 7 HD2 TYR 7 22.541 70.191 70.191 41 HE1 TYR 7 HE1 TYR 7 22.740 72.353 72.353 42 HE2 TYR 7 HE2 TYR 7 20.464 71.023 71.023 43 HH TYR 7 HH TYR 7 20.203 71.744 71.744 44 H ILE 8 H ILE 8 24.105 68.148 68.148 45 HA ILE 8 HA ILE 8 22.133 66.504 66.504 46 HB ILE 8 HB ILE 8 23.193 66.323 66.323 47 1HG1 ILE 8 1HG1 ILE 8 23.178 63.822 63.822 48 2HG1 ILE 8 2HG1 ILE 8 23.340 64.763 64.763 49 1HG2 ILE 8 1HG2 ILE 8 20.675 66.116 66.116 50 2HG2 ILE 8 2HG2 ILE 8 20.860 64.758 64.758 51 3HG2 ILE 8 3HG2 ILE 8 21.512 64.656 64.656 52 1HD1 ILE 8 1HD1 ILE 8 25.102 65.154 65.154 53 2HD1 ILE 8 2HD1 ILE 8 25.541 64.137 64.137 54 3HD1 ILE 8 3HD1 ILE 8 25.318 65.872 65.872 55 H SER 9 H SER 9 20.049 67.268 67.268 56 HA SER 9 HA SER 9 19.389 69.672 69.672 57 1HB SER 9 1HB SER 9 17.711 68.074 68.074 58 2HB SER 9 2HB SER 9 17.269 69.632 69.632 59 HG SER 9 HG SER 9 19.360 68.987 68.987 60 H ALA 10 H ALA 10 16.888 69.538 69.538 61 HA ALA 10 HA ALA 10 16.911 67.867 67.867 62 1HB ALA 10 1HB ALA 10 15.260 69.909 69.909 63 2HB ALA 10 2HB ALA 10 14.210 68.512 68.512 64 3HB ALA 10 3HB ALA 10 15.143 69.153 69.153 65 H ALA 11 H ALA 11 14.421 67.611 67.611 66 HA ALA 11 HA ALA 11 13.668 64.965 64.965 67 1HB ALA 11 1HB ALA 11 12.725 66.713 66.713 68 2HB ALA 11 2HB ALA 11 13.811 65.885 65.885 69 3HB ALA 11 3HB ALA 11 12.532 64.986 64.986 70 H GLU 12 H GLU 12 16.518 66.184 66.184 71 HA GLU 12 HA GLU 12 17.294 63.721 63.721 72 1HB GLU 12 1HB GLU 12 18.144 66.259 66.259 73 2HB GLU 12 2HB GLU 12 19.352 65.677 65.677 74 1HG GLU 12 1HG GLU 12 20.099 63.982 63.982 75 2HG GLU 12 2HG GLU 12 18.688 64.169 64.169 76 H ALA 13 H ALA 13 18.606 65.373 65.373 77 HA ALA 13 HA ALA 13 20.259 63.337 63.337 78 1HB ALA 13 1HB ALA 13 19.345 65.760 65.760 79 2HB ALA 13 2HB ALA 13 18.675 64.599 64.599 80 3HB ALA 13 3HB ALA 13 20.415 64.655 64.655 81 H ALA 14 H ALA 14 16.766 63.715 63.715 82 HA ALA 14 HA ALA 14 16.167 61.659 61.659 83 1HB ALA 14 1HB ALA 14 14.770 62.950 62.950 84 2HB ALA 14 2HB ALA 14 14.253 61.286 61.286 85 3HB ALA 14 3HB ALA 14 14.147 62.469 62.469 86 H ALA 15 H ALA 15 17.145 61.491 61.491 87 HA ALA 15 HA ALA 15 16.987 58.536 58.536 88 1HB ALA 15 1HB ALA 15 17.515 60.657 60.657 89 2HB ALA 15 2HB ALA 15 18.026 58.998 58.998 90 3HB ALA 15 3HB ALA 15 16.324 59.357 59.357 91 H GLN 16 H GLN 16 19.292 61.144 61.144 92 HA GLN 16 HA GLN 16 21.595 59.316 59.316 93 1HB GLN 16 1HB GLN 16 21.904 62.135 62.135 94 2HB GLN 16 2HB GLN 16 22.939 61.205 61.205 95 1HG GLN 16 1HG GLN 16 20.386 62.669 62.669 96 2HG GLN 16 2HG GLN 16 21.936 62.741 62.741 97 1HE2 GLN 16 1HE2 GLN 16 19.280 60.451 60.451 98 2HE2 GLN 16 2HE2 GLN 16 19.027 61.908 61.908 99 1HN NH2 17 1HN NH2 17 20.503 58.135 58.135 100 2HN NH2 17 2HN NH2 17 20.338 59.106 59.106 Start of MODEL 12 1 1H ACE 0 1H ACE 0 25.301 59.028 59.028 2 2H ACE 0 2H ACE 0 25.152 60.170 60.170 3 3H ACE 0 3H ACE 0 26.523 60.278 60.278 4 H ASP 1 H ASP 1 26.291 62.048 62.048 5 HA ASP 1 HA ASP 1 23.905 63.486 63.486 6 1HB ASP 1 1HB ASP 1 26.324 64.184 64.184 7 2HB ASP 1 2HB ASP 1 26.119 63.306 63.306 8 H LYS 2 H LYS 2 22.129 63.039 63.039 9 HA LYS 2 HA LYS 2 22.276 60.717 60.717 10 1HB LYS 2 1HB LYS 2 20.518 60.688 60.688 11 2HB LYS 2 2HB LYS 2 19.858 62.189 62.189 12 1HG LYS 2 1HG LYS 2 18.888 61.140 61.140 13 2HG LYS 2 2HG LYS 2 20.253 60.044 60.044 14 1HD LYS 2 1HD LYS 2 19.479 58.553 58.553 15 2HD LYS 2 2HD LYS 2 18.386 59.753 59.753 16 1HE LYS 2 1HE LYS 2 16.815 58.632 58.632 17 2HE LYS 2 2HE LYS 2 17.425 59.638 59.638 18 1HZ LYS 2 1HZ LYS 2 19.167 57.657 57.657 19 2HZ LYS 2 2HZ LYS 2 17.833 56.802 56.802 20 3HZ LYS 2 3HZ LYS 2 17.706 57.631 57.631 21 H ASP 3 H ASP 3 23.298 63.442 63.442 22 HA ASP 3 HA ASP 3 21.673 63.823 63.823 23 1HB ASP 3 1HB ASP 3 21.083 65.567 65.567 24 2HB ASP 3 2HB ASP 3 22.755 66.123 66.123 25 H GLY 4 H GLY 4 24.711 64.583 64.583 26 1HA GLY 4 1HA GLY 4 26.844 63.943 63.943 27 2HA GLY 4 2HA GLY 4 26.106 64.294 64.294 28 H ASP 5 H ASP 5 25.391 66.484 66.484 29 HA ASP 5 HA ASP 5 27.103 68.526 68.526 30 1HB ASP 5 1HB ASP 5 25.669 70.169 70.169 31 2HB ASP 5 2HB ASP 5 24.713 69.079 69.079 32 H GLY 6 H GLY 6 26.918 66.598 66.598 33 1HA GLY 6 1HA GLY 6 28.730 66.476 66.476 34 2HA GLY 6 2HA GLY 6 29.158 68.140 68.140 35 H TYR 7 H TYR 7 25.899 68.228 68.228 36 HA TYR 7 HA TYR 7 25.969 68.700 68.700 37 1HB TYR 7 1HB TYR 7 25.192 70.501 70.501 38 2HB TYR 7 2HB TYR 7 24.072 70.459 70.459 39 HD1 TYR 7 HD1 TYR 7 25.429 70.305 70.305 40 HD2 TYR 7 HD2 TYR 7 26.821 72.152 72.152 41 HE1 TYR 7 HE1 TYR 7 26.968 71.731 71.731 42 HE2 TYR 7 HE2 TYR 7 28.361 73.580 73.580 43 HH TYR 7 HH TYR 7 28.136 73.888 73.888 44 H ILE 8 H ILE 8 24.162 68.037 68.037 45 HA ILE 8 HA ILE 8 22.135 66.485 66.485 46 HB ILE 8 HB ILE 8 23.143 66.280 66.280 47 1HG1 ILE 8 1HG1 ILE 8 23.047 63.784 63.784 48 2HG1 ILE 8 2HG1 ILE 8 23.536 64.864 64.864 49 1HG2 ILE 8 1HG2 ILE 8 20.623 66.084 66.084 50 2HG2 ILE 8 2HG2 ILE 8 20.855 64.715 64.715 51 3HG2 ILE 8 3HG2 ILE 8 21.437 64.631 64.631 52 1HD1 ILE 8 1HD1 ILE 8 25.062 65.770 65.770 53 2HD1 ILE 8 2HD1 ILE 8 25.025 64.030 64.030 54 3HD1 ILE 8 3HD1 ILE 8 25.625 64.662 64.662 55 H SER 9 H SER 9 20.128 67.413 67.413 56 HA SER 9 HA SER 9 19.547 69.834 69.834 57 1HB SER 9 1HB SER 9 17.721 68.160 68.160 58 2HB SER 9 2HB SER 9 17.367 69.774 69.774 59 HG SER 9 HG SER 9 18.495 69.274 69.274 60 H ALA 10 H ALA 10 17.125 69.826 69.826 61 HA ALA 10 HA ALA 10 17.247 68.265 68.265 62 1HB ALA 10 1HB ALA 10 15.647 70.351 70.351 63 2HB ALA 10 2HB ALA 10 14.529 69.020 69.020 64 3HB ALA 10 3HB ALA 10 15.547 69.616 69.616 65 H ALA 11 H ALA 11 14.762 67.990 67.990 66 HA ALA 11 HA ALA 11 13.881 65.402 65.402 67 1HB ALA 11 1HB ALA 11 12.576 66.898 66.898 68 2HB ALA 11 2HB ALA 11 13.764 66.632 66.632 69 3HB ALA 11 3HB ALA 11 12.778 65.289 65.289 70 H GLU 12 H GLU 12 16.653 66.424 66.424 71 HA GLU 12 HA GLU 12 17.142 63.952 63.952 72 1HB GLU 12 1HB GLU 12 18.196 66.389 66.389 73 2HB GLU 12 2HB GLU 12 19.393 65.722 65.722 74 1HG GLU 12 1HG GLU 12 19.972 63.979 63.979 75 2HG GLU 12 2HG GLU 12 18.561 64.296 64.296 76 H ALA 13 H ALA 13 18.687 65.360 65.360 77 HA ALA 13 HA ALA 13 20.274 63.215 63.215 78 1HB ALA 13 1HB ALA 13 18.642 65.166 65.166 79 2HB ALA 13 2HB ALA 13 19.717 63.986 63.986 80 3HB ALA 13 3HB ALA 13 20.373 65.213 65.213 81 H ALA 14 H ALA 14 16.811 63.661 63.661 82 HA ALA 14 HA ALA 14 16.146 61.564 61.564 83 1HB ALA 14 1HB ALA 14 14.598 63.203 63.203 84 2HB ALA 14 2HB ALA 14 14.610 61.945 61.945 85 3HB ALA 14 3HB ALA 14 13.990 61.591 61.591 86 H ALA 15 H ALA 15 17.023 61.458 61.458 87 HA ALA 15 HA ALA 15 16.835 58.503 58.503 88 1HB ALA 15 1HB ALA 15 17.033 60.654 60.654 89 2HB ALA 15 2HB ALA 15 17.877 59.156 59.156 90 3HB ALA 15 3HB ALA 15 16.147 59.130 59.130 91 H GLN 16 H GLN 16 19.213 61.056 61.056 92 HA GLN 16 HA GLN 16 21.452 59.226 59.226 93 1HB GLN 16 1HB GLN 16 21.916 61.902 61.902 94 2HB GLN 16 2HB GLN 16 22.816 61.090 61.090 95 1HG GLN 16 1HG GLN 16 20.265 62.673 62.673 96 2HG GLN 16 2HG GLN 16 21.743 62.838 62.838 97 1HE2 GLN 16 1HE2 GLN 16 18.981 60.943 60.943 98 2HE2 GLN 16 2HE2 GLN 16 18.889 62.342 62.342 99 1HN NH2 17 1HN NH2 17 22.768 58.195 58.195 100 2HN NH2 17 2HN NH2 17 23.094 59.521 59.521 Start of MODEL 13 1 1H ACE 0 1H ACE 0 26.492 59.716 59.716 2 2H ACE 0 2H ACE 0 25.312 59.898 59.898 3 3H ACE 0 3H ACE 0 26.600 61.088 61.088 4 H ASP 1 H ASP 1 26.538 62.388 62.388 5 HA ASP 1 HA ASP 1 24.041 63.604 63.604 6 1HB ASP 1 1HB ASP 1 26.438 64.376 64.376 7 2HB ASP 1 2HB ASP 1 26.133 63.469 63.469 8 H LYS 2 H LYS 2 22.352 63.194 63.194 9 HA LYS 2 HA LYS 2 22.147 60.531 60.531 10 1HB LYS 2 1HB LYS 2 20.258 61.996 61.996 11 2HB LYS 2 2HB LYS 2 20.266 62.819 62.819 12 1HG LYS 2 1HG LYS 2 20.121 60.415 60.415 13 2HG LYS 2 2HG LYS 2 19.582 59.953 59.953 14 1HD LYS 2 1HD LYS 2 17.524 60.749 60.749 15 2HD LYS 2 2HD LYS 2 18.196 62.340 62.340 16 1HE LYS 2 1HE LYS 2 18.062 62.019 62.019 17 2HE LYS 2 2HE LYS 2 18.640 60.357 60.357 18 1HZ LYS 2 1HZ LYS 2 15.927 61.093 61.093 19 2HZ LYS 2 2HZ LYS 2 16.240 60.749 60.749 20 3HZ LYS 2 3HZ LYS 2 16.523 59.566 59.566 21 H ASP 3 H ASP 3 22.826 63.753 63.753 22 HA ASP 3 HA ASP 3 22.823 62.667 62.667 23 1HB ASP 3 1HB ASP 3 22.559 65.364 65.364 24 2HB ASP 3 2HB ASP 3 23.445 65.287 65.287 25 H GLY 4 H GLY 4 24.952 63.635 63.635 26 1HA GLY 4 1HA GLY 4 27.289 63.099 63.099 27 2HA GLY 4 2HA GLY 4 27.262 62.898 62.898 28 H ASP 5 H ASP 5 25.989 65.675 65.675 29 HA ASP 5 HA ASP 5 27.972 67.368 67.368 30 1HB ASP 5 1HB ASP 5 26.080 69.091 69.091 31 2HB ASP 5 2HB ASP 5 26.116 68.526 68.526 32 H GLY 6 H GLY 6 27.738 65.932 65.932 33 1HA GLY 6 1HA GLY 6 28.912 66.343 66.343 34 2HA GLY 6 2HA GLY 6 29.511 67.841 67.841 35 H TYR 7 H TYR 7 26.164 67.695 67.695 36 HA TYR 7 HA TYR 7 25.774 69.159 69.159 37 1HB TYR 7 1HB TYR 7 25.178 70.022 70.022 38 2HB TYR 7 2HB TYR 7 24.012 70.455 70.455 39 HD1 TYR 7 HD1 TYR 7 27.704 70.446 70.446 40 HD2 TYR 7 HD2 TYR 7 24.382 72.376 72.376 41 HE1 TYR 7 HE1 TYR 7 29.204 72.266 72.266 42 HE2 TYR 7 HE2 TYR 7 25.881 74.198 74.198 43 HH TYR 7 HH TYR 7 29.381 74.060 74.060 44 H ILE 8 H ILE 8 24.154 68.277 68.277 45 HA ILE 8 HA ILE 8 22.151 66.573 66.573 46 HB ILE 8 HB ILE 8 23.286 66.493 66.493 47 1HG1 ILE 8 1HG1 ILE 8 23.340 63.977 63.977 48 2HG1 ILE 8 2HG1 ILE 8 23.302 64.798 64.798 49 1HG2 ILE 8 1HG2 ILE 8 20.753 66.277 66.277 50 2HG2 ILE 8 2HG2 ILE 8 20.951 64.847 64.847 51 3HG2 ILE 8 3HG2 ILE 8 21.621 64.875 64.875 52 1HD1 ILE 8 1HD1 ILE 8 25.167 66.138 66.138 53 2HD1 ILE 8 2HD1 ILE 8 25.548 64.417 64.417 54 3HD1 ILE 8 3HD1 ILE 8 25.474 65.352 65.352 55 H SER 9 H SER 9 20.104 67.389 67.389 56 HA SER 9 HA SER 9 19.474 69.841 69.841 57 1HB SER 9 1HB SER 9 17.712 68.162 68.162 58 2HB SER 9 2HB SER 9 17.336 69.774 69.774 59 HG SER 9 HG SER 9 18.274 70.248 70.248 60 H ALA 10 H ALA 10 17.044 69.800 69.800 61 HA ALA 10 HA ALA 10 17.095 68.244 68.244 62 1HB ALA 10 1HB ALA 10 14.872 69.691 69.691 63 2HB ALA 10 2HB ALA 10 14.589 68.838 68.838 64 3HB ALA 10 3HB ALA 10 15.723 70.187 70.187 65 H ALA 11 H ALA 11 14.577 67.886 67.886 66 HA ALA 11 HA ALA 11 13.826 65.262 65.262 67 1HB ALA 11 1HB ALA 11 13.305 67.074 67.074 68 2HB ALA 11 2HB ALA 11 13.420 65.404 65.404 69 3HB ALA 11 3HB ALA 11 12.258 65.838 65.838 70 H GLU 12 H GLU 12 16.597 66.385 66.385 71 HA GLU 12 HA GLU 12 17.188 63.901 63.901 72 1HB GLU 12 1HB GLU 12 18.098 66.369 66.369 73 2HB GLU 12 2HB GLU 12 19.336 65.836 65.836 74 1HG GLU 12 1HG GLU 12 19.978 64.017 64.017 75 2HG GLU 12 2HG GLU 12 18.585 64.275 64.275 76 H ALA 13 H ALA 13 18.672 65.475 65.475 77 HA ALA 13 HA ALA 13 20.417 63.475 63.475 78 1HB ALA 13 1HB ALA 13 19.472 65.780 65.780 79 2HB ALA 13 2HB ALA 13 18.775 64.553 64.553 80 3HB ALA 13 3HB ALA 13 20.521 64.624 64.624 81 H ALA 14 H ALA 14 16.928 63.648 63.648 82 HA ALA 14 HA ALA 14 16.517 61.423 61.423 83 1HB ALA 14 1HB ALA 14 14.889 63.084 63.084 84 2HB ALA 14 2HB ALA 14 14.612 61.476 61.476 85 3HB ALA 14 3HB ALA 14 14.335 61.776 61.776 86 H ALA 15 H ALA 15 17.248 61.580 61.580 87 HA ALA 15 HA ALA 15 17.103 58.634 58.634 88 1HB ALA 15 1HB ALA 15 17.219 60.941 60.941 89 2HB ALA 15 2HB ALA 15 18.092 59.503 59.503 90 3HB ALA 15 3HB ALA 15 16.369 59.405 59.405 91 H GLN 16 H GLN 16 19.430 61.197 61.197 92 HA GLN 16 HA GLN 16 21.718 59.549 59.549 93 1HB GLN 16 1HB GLN 16 21.965 62.051 62.051 94 2HB GLN 16 2HB GLN 16 23.036 61.445 61.445 95 1HG GLN 16 1HG GLN 16 20.428 62.909 62.909 96 2HG GLN 16 2HG GLN 16 21.960 63.214 63.214 97 1HE2 GLN 16 1HE2 GLN 16 19.249 60.991 60.991 98 2HE2 GLN 16 2HE2 GLN 16 18.903 62.013 62.013 99 1HN NH2 17 1HN NH2 17 21.254 59.678 59.678 100 2HN NH2 17 2HN NH2 17 20.171 60.516 60.516 Start of MODEL 14 1 1H ACE 0 1H ACE 0 24.924 59.570 59.570 2 2H ACE 0 2H ACE 0 26.391 60.268 60.268 3 3H ACE 0 3H ACE 0 25.621 58.887 58.887 4 H ASP 1 H ASP 1 26.179 61.838 61.838 5 HA ASP 1 HA ASP 1 23.759 63.251 63.251 6 1HB ASP 1 1HB ASP 1 26.273 63.807 63.807 7 2HB ASP 1 2HB ASP 1 25.723 63.222 63.222 8 H LYS 2 H LYS 2 22.022 63.025 63.025 9 HA LYS 2 HA LYS 2 21.963 60.551 60.551 10 1HB LYS 2 1HB LYS 2 20.056 61.926 61.926 11 2HB LYS 2 2HB LYS 2 19.492 62.014 62.014 12 1HG LYS 2 1HG LYS 2 20.277 59.495 59.495 13 2HG LYS 2 2HG LYS 2 18.641 59.971 59.971 14 1HD LYS 2 1HD LYS 2 20.293 60.078 60.078 15 2HD LYS 2 2HD LYS 2 20.545 58.518 58.518 16 1HE LYS 2 1HE LYS 2 18.023 58.304 58.304 17 2HE LYS 2 2HE LYS 2 17.917 59.724 59.724 18 1HZ LYS 2 1HZ LYS 2 19.264 58.542 58.542 19 2HZ LYS 2 2HZ LYS 2 19.279 57.168 57.168 20 3HZ LYS 2 3HZ LYS 2 17.814 57.722 57.722 21 H ASP 3 H ASP 3 22.946 63.610 63.610 22 HA ASP 3 HA ASP 3 21.856 63.642 63.642 23 1HB ASP 3 1HB ASP 3 21.509 65.606 65.606 24 2HB ASP 3 2HB ASP 3 22.969 66.161 66.161 25 H GLY 4 H GLY 4 24.673 64.344 64.344 26 1HA GLY 4 1HA GLY 4 26.912 63.639 63.639 27 2HA GLY 4 2HA GLY 4 26.401 63.714 63.714 28 H ASP 5 H ASP 5 25.444 66.290 66.290 29 HA ASP 5 HA ASP 5 27.258 68.113 68.113 30 1HB ASP 5 1HB ASP 5 25.776 69.909 69.909 31 2HB ASP 5 2HB ASP 5 24.852 68.664 68.664 32 H GLY 6 H GLY 6 27.163 66.479 66.479 33 1HA GLY 6 1HA GLY 6 28.875 66.651 66.651 34 2HA GLY 6 2HA GLY 6 29.222 68.287 68.287 35 H TYR 7 H TYR 7 25.932 68.104 68.104 36 HA TYR 7 HA TYR 7 25.899 68.876 68.876 37 1HB TYR 7 1HB TYR 7 25.022 70.447 70.447 38 2HB TYR 7 2HB TYR 7 24.032 70.553 70.553 39 HD1 TYR 7 HD1 TYR 7 25.948 70.335 70.335 40 HD2 TYR 7 HD2 TYR 7 26.308 72.410 72.410 41 HE1 TYR 7 HE1 TYR 7 27.600 71.882 71.882 42 HE2 TYR 7 HE2 TYR 7 27.960 73.955 73.955 43 HH TYR 7 HH TYR 7 29.567 73.363 73.363 44 H ILE 8 H ILE 8 24.128 68.134 68.134 45 HA ILE 8 HA ILE 8 22.152 66.515 66.515 46 HB ILE 8 HB ILE 8 23.257 66.283 66.283 47 1HG1 ILE 8 1HG1 ILE 8 23.084 63.791 63.791 48 2HG1 ILE 8 2HG1 ILE 8 23.478 64.862 64.862 49 1HG2 ILE 8 1HG2 ILE 8 20.699 66.089 66.089 50 2HG2 ILE 8 2HG2 ILE 8 20.933 64.666 64.666 51 3HG2 ILE 8 3HG2 ILE 8 21.573 64.695 64.695 52 1HD1 ILE 8 1HD1 ILE 8 25.049 65.566 65.566 53 2HD1 ILE 8 2HD1 ILE 8 25.256 63.856 63.856 54 3HD1 ILE 8 3HD1 ILE 8 25.599 65.078 65.078 55 H SER 9 H SER 9 20.109 67.367 67.367 56 HA SER 9 HA SER 9 19.455 69.736 69.736 57 1HB SER 9 1HB SER 9 17.716 68.108 68.108 58 2HB SER 9 2HB SER 9 17.317 69.691 69.691 59 HG SER 9 HG SER 9 18.462 70.513 70.513 60 H ALA 10 H ALA 10 17.004 69.631 69.631 61 HA ALA 10 HA ALA 10 17.070 67.993 67.993 62 1HB ALA 10 1HB ALA 10 14.799 69.423 69.423 63 2HB ALA 10 2HB ALA 10 14.581 68.560 68.560 64 3HB ALA 10 3HB ALA 10 15.677 69.939 69.939 65 H ALA 11 H ALA 11 14.489 67.686 67.686 66 HA ALA 11 HA ALA 11 13.784 65.043 65.043 67 1HB ALA 11 1HB ALA 11 12.926 66.861 66.861 68 2HB ALA 11 2HB ALA 11 13.749 65.700 65.700 69 3HB ALA 11 3HB ALA 11 12.435 65.167 65.167 70 H GLU 12 H GLU 12 16.561 66.257 66.257 71 HA GLU 12 HA GLU 12 17.291 63.781 63.781 72 1HB GLU 12 1HB GLU 12 18.137 66.308 66.308 73 2HB GLU 12 2HB GLU 12 19.378 65.753 65.753 74 1HG GLU 12 1HG GLU 12 20.063 64.002 64.002 75 2HG GLU 12 2HG GLU 12 18.646 64.223 64.223 76 H ALA 13 H ALA 13 18.717 65.464 65.464 77 HA ALA 13 HA ALA 13 20.360 63.380 63.380 78 1HB ALA 13 1HB ALA 13 19.562 65.872 65.872 79 2HB ALA 13 2HB ALA 13 18.997 64.736 64.736 80 3HB ALA 13 3HB ALA 13 20.703 64.775 64.775 81 H ALA 14 H ALA 14 16.920 63.969 63.969 82 HA ALA 14 HA ALA 14 16.390 61.910 61.910 83 1HB ALA 14 1HB ALA 14 14.712 63.570 63.570 84 2HB ALA 14 2HB ALA 14 14.628 62.531 62.531 85 3HB ALA 14 3HB ALA 14 14.121 61.915 61.915 86 H ALA 15 H ALA 15 17.009 61.787 61.787 87 HA ALA 15 HA ALA 15 16.593 58.860 58.860 88 1HB ALA 15 1HB ALA 15 17.069 61.004 61.004 89 2HB ALA 15 2HB ALA 15 17.460 59.334 59.334 90 3HB ALA 15 3HB ALA 15 15.813 59.767 59.767 91 H GLN 16 H GLN 16 19.189 61.263 61.263 92 HA GLN 16 HA GLN 16 21.258 59.268 59.268 93 1HB GLN 16 1HB GLN 16 21.826 61.977 61.977 94 2HB GLN 16 2HB GLN 16 22.787 61.045 61.045 95 1HG GLN 16 1HG GLN 16 20.392 62.773 62.773 96 2HG GLN 16 2HG GLN 16 21.893 62.658 62.658 97 1HE2 GLN 16 1HE2 GLN 16 18.767 60.612 60.612 98 2HE2 GLN 16 2HE2 GLN 16 18.674 61.939 61.939 99 1HN NH2 17 1HN NH2 17 22.346 58.064 58.064 100 2HN NH2 17 2HN NH2 17 22.107 58.262 58.262 Start of MODEL 15 1 1H ACE 0 1H ACE 0 25.754 61.138 61.138 2 2H ACE 0 2H ACE 0 27.018 61.001 61.001 3 3H ACE 0 3H ACE 0 25.822 59.717 59.717 4 H ASP 1 H ASP 1 26.601 62.491 62.491 5 HA ASP 1 HA ASP 1 24.119 63.701 63.701 6 1HB ASP 1 1HB ASP 1 26.507 64.314 64.314 7 2HB ASP 1 2HB ASP 1 26.162 63.212 63.212 8 H LYS 2 H LYS 2 22.360 63.100 63.100 9 HA LYS 2 HA LYS 2 22.043 60.338 60.338 10 1HB LYS 2 1HB LYS 2 20.279 62.234 62.234 11 2HB LYS 2 2HB LYS 2 20.261 62.451 62.451 12 1HG LYS 2 1HG LYS 2 20.155 59.635 59.635 13 2HG LYS 2 2HG LYS 2 18.762 60.586 60.586 14 1HD LYS 2 1HD LYS 2 19.145 61.429 61.429 15 2HD LYS 2 2HD LYS 2 19.522 59.708 59.708 16 1HE LYS 2 1HE LYS 2 17.388 59.066 59.066 17 2HE LYS 2 2HE LYS 2 17.078 60.593 60.593 18 1HZ LYS 2 1HZ LYS 2 17.535 61.152 61.152 19 2HZ LYS 2 2HZ LYS 2 16.426 59.867 59.867 20 3HZ LYS 2 3HZ LYS 2 16.089 61.324 61.324 21 H ASP 3 H ASP 3 22.077 63.288 63.288 22 HA ASP 3 HA ASP 3 22.682 61.561 61.561 23 1HB ASP 3 1HB ASP 3 21.691 64.366 64.366 24 2HB ASP 3 2HB ASP 3 22.497 63.945 63.945 25 H GLY 4 H GLY 4 24.325 63.494 63.494 26 1HA GLY 4 1HA GLY 4 26.648 63.907 63.907 27 2HA GLY 4 2HA GLY 4 26.848 63.117 63.117 28 H ASP 5 H ASP 5 24.996 65.988 65.988 29 HA ASP 5 HA ASP 5 26.025 67.430 67.430 30 1HB ASP 5 1HB ASP 5 24.293 69.078 69.078 31 2HB ASP 5 2HB ASP 5 23.581 67.464 67.464 32 H GLY 6 H GLY 6 25.917 67.714 67.714 33 1HA GLY 6 1HA GLY 6 28.477 68.874 68.874 34 2HA GLY 6 2HA GLY 6 27.326 70.206 70.206 35 H TYR 7 H TYR 7 25.150 69.097 69.097 36 HA TYR 7 HA TYR 7 26.218 68.273 68.273 37 1HB TYR 7 1HB TYR 7 24.787 70.060 70.060 38 2HB TYR 7 2HB TYR 7 26.205 70.664 70.664 39 HD1 TYR 7 HD1 TYR 7 25.906 71.461 71.461 40 HD2 TYR 7 HD2 TYR 7 22.616 70.775 70.775 41 HE1 TYR 7 HE1 TYR 7 24.443 72.851 72.851 42 HE2 TYR 7 HE2 TYR 7 21.153 72.165 72.165 43 HH TYR 7 HH TYR 7 21.131 73.646 73.646 44 H ILE 8 H ILE 8 24.130 68.124 68.124 45 HA ILE 8 HA ILE 8 22.106 66.562 66.562 46 HB ILE 8 HB ILE 8 23.040 66.380 66.380 47 1HG1 ILE 8 1HG1 ILE 8 23.266 63.915 63.915 48 2HG1 ILE 8 2HG1 ILE 8 23.364 64.807 64.807 49 1HG2 ILE 8 1HG2 ILE 8 20.461 66.051 66.051 50 2HG2 ILE 8 2HG2 ILE 8 21.024 64.502 64.502 51 3HG2 ILE 8 3HG2 ILE 8 21.298 64.925 64.925 52 1HD1 ILE 8 1HD1 ILE 8 25.059 65.514 65.514 53 2HD1 ILE 8 2HD1 ILE 8 25.593 64.369 64.369 54 3HD1 ILE 8 3HD1 ILE 8 25.270 66.046 66.046 55 H SER 9 H SER 9 20.036 67.338 67.338 56 HA SER 9 HA SER 9 19.453 69.830 69.830 57 1HB SER 9 1HB SER 9 17.683 68.174 68.174 58 2HB SER 9 2HB SER 9 17.322 69.790 69.790 59 HG SER 9 HG SER 9 18.911 68.995 68.995 60 H ALA 10 H ALA 10 16.934 69.770 69.770 61 HA ALA 10 HA ALA 10 16.971 68.206 68.206 62 1HB ALA 10 1HB ALA 10 14.933 69.902 69.902 63 2HB ALA 10 2HB ALA 10 14.413 68.869 68.869 64 3HB ALA 10 3HB ALA 10 15.640 70.107 70.107 65 H ALA 11 H ALA 11 14.642 67.969 67.969 66 HA ALA 11 HA ALA 11 13.684 65.383 65.383 67 1HB ALA 11 1HB ALA 11 13.075 67.271 67.271 68 2HB ALA 11 2HB ALA 11 13.587 65.840 65.840 69 3HB ALA 11 3HB ALA 11 12.258 65.729 65.729 70 H GLU 12 H GLU 12 16.591 66.398 66.398 71 HA GLU 12 HA GLU 12 17.152 63.917 63.917 72 1HB GLU 12 1HB GLU 12 18.146 66.385 66.385 73 2HB GLU 12 2HB GLU 12 19.337 65.752 65.752 74 1HG GLU 12 1HG GLU 12 19.966 63.998 63.998 75 2HG GLU 12 2HG GLU 12 18.571 64.284 64.284 76 H ALA 13 H ALA 13 18.629 65.433 65.433 77 HA ALA 13 HA ALA 13 20.256 63.381 63.381 78 1HB ALA 13 1HB ALA 13 18.920 65.642 65.642 79 2HB ALA 13 2HB ALA 13 18.859 64.272 64.272 80 3HB ALA 13 3HB ALA 13 20.412 64.854 64.854 81 H ALA 14 H ALA 14 16.769 63.635 63.635 82 HA ALA 14 HA ALA 14 16.110 61.538 61.538 83 1HB ALA 14 1HB ALA 14 14.844 62.568 62.568 84 2HB ALA 14 2HB ALA 14 14.192 61.119 61.119 85 3HB ALA 14 3HB ALA 14 14.238 62.641 62.641 86 H ALA 15 H ALA 15 17.183 61.408 61.408 87 HA ALA 15 HA ALA 15 17.133 58.446 58.446 88 1HB ALA 15 1HB ALA 15 17.372 60.556 60.556 89 2HB ALA 15 2HB ALA 15 18.297 59.085 59.085 90 3HB ALA 15 3HB ALA 15 16.550 58.997 58.997 91 H GLN 16 H GLN 16 19.318 61.093 61.093 92 HA GLN 16 HA GLN 16 21.705 59.393 59.393 93 1HB GLN 16 1HB GLN 16 21.862 62.157 62.157 94 2HB GLN 16 2HB GLN 16 22.949 61.351 61.351 95 1HG GLN 16 1HG GLN 16 20.280 62.641 62.641 96 2HG GLN 16 2HG GLN 16 21.835 62.955 62.955 97 1HE2 GLN 16 1HE2 GLN 16 19.438 60.401 60.401 98 2HE2 GLN 16 2HE2 GLN 16 18.954 61.647 61.647 99 1HN NH2 17 1HN NH2 17 21.839 58.166 58.166 100 2HN NH2 17 2HN NH2 17 23.083 58.717 58.717 Start of MODEL 16 1 1H ACE 0 1H ACE 0 24.797 59.140 59.140 2 2H ACE 0 2H ACE 0 25.526 60.514 60.514 3 3H ACE 0 3H ACE 0 26.317 59.819 59.819 4 H ASP 1 H ASP 1 26.240 61.986 61.986 5 HA ASP 1 HA ASP 1 23.880 63.484 63.484 6 1HB ASP 1 1HB ASP 1 26.313 64.138 64.138 7 2HB ASP 1 2HB ASP 1 26.096 63.274 63.274 8 H LYS 2 H LYS 2 22.151 63.213 63.213 9 HA LYS 2 HA LYS 2 21.891 60.708 60.708 10 1HB LYS 2 1HB LYS 2 19.930 61.754 61.754 11 2HB LYS 2 2HB LYS 2 20.128 63.179 63.179 12 1HG LYS 2 1HG LYS 2 19.858 61.711 61.711 13 2HG LYS 2 2HG LYS 2 19.508 60.362 60.362 14 1HD LYS 2 1HD LYS 2 17.347 61.029 61.029 15 2HD LYS 2 2HD LYS 2 17.801 62.297 62.297 16 1HE LYS 2 1HE LYS 2 17.363 63.845 63.845 17 2HE LYS 2 2HE LYS 2 18.629 63.151 63.151 18 1HZ LYS 2 1HZ LYS 2 16.293 61.541 61.541 19 2HZ LYS 2 2HZ LYS 2 15.923 63.137 63.137 20 3HZ LYS 2 3HZ LYS 2 17.118 62.274 62.274 21 H ASP 3 H ASP 3 22.910 63.940 63.940 22 HA ASP 3 HA ASP 3 22.874 63.244 63.244 23 1HB ASP 3 1HB ASP 3 22.986 65.927 65.927 24 2HB ASP 3 2HB ASP 3 23.172 65.725 65.725 25 H GLY 4 H GLY 4 24.913 63.180 63.180 26 1HA GLY 4 1HA GLY 4 27.250 63.179 63.179 27 2HA GLY 4 2HA GLY 4 27.271 62.783 62.783 28 H ASP 5 H ASP 5 25.865 65.721 65.721 29 HA ASP 5 HA ASP 5 27.761 67.293 67.293 30 1HB ASP 5 1HB ASP 5 26.227 69.138 69.138 31 2HB ASP 5 2HB ASP 5 25.267 67.710 67.710 32 H GLY 6 H GLY 6 27.202 66.395 66.395 33 1HA GLY 6 1HA GLY 6 29.024 66.792 66.792 34 2HA GLY 6 2HA GLY 6 29.282 68.361 68.361 35 H TYR 7 H TYR 7 26.030 68.070 68.070 36 HA TYR 7 HA TYR 7 25.790 69.145 69.145 37 1HB TYR 7 1HB TYR 7 24.524 70.267 70.267 38 2HB TYR 7 2HB TYR 7 24.153 70.807 70.807 39 HD1 TYR 7 HD1 TYR 7 26.503 71.141 71.141 40 HD2 TYR 7 HD2 TYR 7 25.970 71.671 71.671 41 HE1 TYR 7 HE1 TYR 7 28.462 72.661 72.661 42 HE2 TYR 7 HE2 TYR 7 27.929 73.191 73.191 43 HH TYR 7 HH TYR 7 30.151 73.418 73.418 44 H ILE 8 H ILE 8 24.070 68.332 68.332 45 HA ILE 8 HA ILE 8 22.161 66.590 66.590 46 HB ILE 8 HB ILE 8 23.323 66.403 66.403 47 1HG1 ILE 8 1HG1 ILE 8 23.309 63.920 63.920 48 2HG1 ILE 8 2HG1 ILE 8 23.372 64.889 64.889 49 1HG2 ILE 8 1HG2 ILE 8 20.835 66.143 66.143 50 2HG2 ILE 8 2HG2 ILE 8 20.939 64.856 64.856 51 3HG2 ILE 8 3HG2 ILE 8 21.703 64.655 64.655 52 1HD1 ILE 8 1HD1 ILE 8 25.295 66.169 66.169 53 2HD1 ILE 8 2HD1 ILE 8 25.312 64.951 64.951 54 3HD1 ILE 8 3HD1 ILE 8 25.649 64.487 64.487 55 H SER 9 H SER 9 20.149 67.449 67.449 56 HA SER 9 HA SER 9 19.400 69.761 69.761 57 1HB SER 9 1HB SER 9 17.719 68.084 68.084 58 2HB SER 9 2HB SER 9 17.279 69.661 69.661 59 HG SER 9 HG SER 9 18.191 70.053 70.053 60 H ALA 10 H ALA 10 17.069 69.670 69.670 61 HA ALA 10 HA ALA 10 17.132 67.992 67.992 62 1HB ALA 10 1HB ALA 10 15.392 69.978 69.978 63 2HB ALA 10 2HB ALA 10 14.403 68.580 68.580 64 3HB ALA 10 3HB ALA 10 15.423 69.342 69.342 65 H ALA 11 H ALA 11 14.599 67.694 67.694 66 HA ALA 11 HA ALA 11 13.855 65.057 65.057 67 1HB ALA 11 1HB ALA 11 13.868 66.426 66.426 68 2HB ALA 11 2HB ALA 11 13.008 64.930 64.930 69 3HB ALA 11 3HB ALA 11 12.545 66.430 66.430 70 H GLU 12 H GLU 12 16.662 66.248 66.248 71 HA GLU 12 HA GLU 12 17.389 63.768 63.768 72 1HB GLU 12 1HB GLU 12 18.265 66.302 66.302 73 2HB GLU 12 2HB GLU 12 19.494 65.698 65.698 74 1HG GLU 12 1HG GLU 12 20.198 64.018 64.018 75 2HG GLU 12 2HG GLU 12 18.744 64.176 64.176 76 H ALA 13 H ALA 13 18.769 65.428 65.428 77 HA ALA 13 HA ALA 13 20.445 63.421 63.421 78 1HB ALA 13 1HB ALA 13 18.643 65.295 65.295 79 2HB ALA 13 2HB ALA 13 19.899 64.306 64.306 80 3HB ALA 13 3HB ALA 13 20.336 65.557 65.557 81 H ALA 14 H ALA 14 16.954 63.730 63.730 82 HA ALA 14 HA ALA 14 16.432 61.606 61.606 83 1HB ALA 14 1HB ALA 14 14.720 63.165 63.165 84 2HB ALA 14 2HB ALA 14 14.816 62.157 62.157 85 3HB ALA 14 3HB ALA 14 14.237 61.470 61.470 86 H ALA 15 H ALA 15 17.201 61.571 61.571 87 HA ALA 15 HA ALA 15 17.050 58.617 58.617 88 1HB ALA 15 1HB ALA 15 17.133 60.806 60.806 89 2HB ALA 15 2HB ALA 15 18.063 59.376 59.376 90 3HB ALA 15 3HB ALA 15 16.342 59.233 59.233 91 H GLN 16 H GLN 16 19.361 61.136 61.136 92 HA GLN 16 HA GLN 16 21.623 59.328 59.328 93 1HB GLN 16 1HB GLN 16 22.006 62.099 62.099 94 2HB GLN 16 2HB GLN 16 23.009 61.204 61.204 95 1HG GLN 16 1HG GLN 16 20.496 62.762 62.762 96 2HG GLN 16 2HG GLN 16 22.001 62.750 62.750 97 1HE2 GLN 16 1HE2 GLN 16 19.194 60.722 60.722 98 2HE2 GLN 16 2HE2 GLN 16 19.128 62.230 62.230 99 1HN NH2 17 1HN NH2 17 22.582 60.871 60.871 100 2HN NH2 17 2HN NH2 17 21.001 61.406 61.406 Start of MODEL 17 1 1H ACE 0 1H ACE 0 26.950 61.019 61.019 2 2H ACE 0 2H ACE 0 25.685 59.841 59.841 3 3H ACE 0 3H ACE 0 25.755 61.355 61.355 4 H ASP 1 H ASP 1 26.543 62.475 62.475 5 HA ASP 1 HA ASP 1 24.077 63.704 63.704 6 1HB ASP 1 1HB ASP 1 26.543 64.078 64.078 7 2HB ASP 1 2HB ASP 1 25.936 63.074 63.074 8 H LYS 2 H LYS 2 22.356 63.167 63.167 9 HA LYS 2 HA LYS 2 21.885 60.347 60.347 10 1HB LYS 2 1HB LYS 2 20.070 62.006 62.006 11 2HB LYS 2 2HB LYS 2 20.372 62.724 62.724 12 1HG LYS 2 1HG LYS 2 20.093 59.867 59.867 13 2HG LYS 2 2HG LYS 2 18.701 60.516 60.516 14 1HD LYS 2 1HD LYS 2 19.294 62.321 62.321 15 2HD LYS 2 2HD LYS 2 19.287 60.693 60.693 16 1HE LYS 2 1HE LYS 2 17.027 61.223 61.223 17 2HE LYS 2 2HE LYS 2 17.092 60.433 60.433 18 1HZ LYS 2 1HZ LYS 2 17.723 63.206 63.206 19 2HZ LYS 2 2HZ LYS 2 16.191 62.966 62.966 20 3HZ LYS 2 3HZ LYS 2 16.539 62.313 62.313 21 H ASP 3 H ASP 3 22.359 63.096 63.096 22 HA ASP 3 HA ASP 3 22.993 61.101 61.101 23 1HB ASP 3 1HB ASP 3 22.478 62.808 62.808 24 2HB ASP 3 2HB ASP 3 21.201 62.874 62.874 25 H GLY 4 H GLY 4 24.245 63.937 63.937 26 1HA GLY 4 1HA GLY 4 26.689 63.987 63.987 27 2HA GLY 4 2HA GLY 4 26.919 63.323 63.323 28 H ASP 5 H ASP 5 24.975 66.056 66.056 29 HA ASP 5 HA ASP 5 25.989 67.694 67.694 30 1HB ASP 5 1HB ASP 5 24.228 69.292 69.292 31 2HB ASP 5 2HB ASP 5 23.557 67.680 67.680 32 H GLY 6 H GLY 6 26.233 67.402 67.402 33 1HA GLY 6 1HA GLY 6 28.610 68.641 68.641 34 2HA GLY 6 2HA GLY 6 27.532 70.028 70.028 35 H TYR 7 H TYR 7 25.241 69.086 69.086 36 HA TYR 7 HA TYR 7 26.195 68.248 68.248 37 1HB TYR 7 1HB TYR 7 24.283 70.561 70.561 38 2HB TYR 7 2HB TYR 7 25.177 70.075 70.075 39 HD1 TYR 7 HD1 TYR 7 27.760 70.166 70.166 40 HD2 TYR 7 HD2 TYR 7 25.186 72.154 72.154 41 HE1 TYR 7 HE1 TYR 7 29.628 71.663 71.663 42 HE2 TYR 7 HE2 TYR 7 27.052 73.651 73.651 43 HH TYR 7 HH TYR 7 29.893 73.936 73.936 44 H ILE 8 H ILE 8 24.131 68.010 68.010 45 HA ILE 8 HA ILE 8 22.127 66.470 66.470 46 HB ILE 8 HB ILE 8 23.089 66.256 66.256 47 1HG1 ILE 8 1HG1 ILE 8 23.233 63.796 63.796 48 2HG1 ILE 8 2HG1 ILE 8 23.210 64.625 64.625 49 1HG2 ILE 8 1HG2 ILE 8 20.557 66.063 66.063 50 2HG2 ILE 8 2HG2 ILE 8 20.827 64.672 64.672 51 3HG2 ILE 8 3HG2 ILE 8 21.373 64.633 64.633 52 1HD1 ILE 8 1HD1 ILE 8 25.127 66.014 66.014 53 2HD1 ILE 8 2HD1 ILE 8 25.163 65.159 65.159 54 3HD1 ILE 8 3HD1 ILE 8 25.527 64.298 64.298 55 H SER 9 H SER 9 20.068 67.246 67.246 56 HA SER 9 HA SER 9 19.406 69.689 69.689 57 1HB SER 9 1HB SER 9 17.797 68.030 68.030 58 2HB SER 9 2HB SER 9 17.257 69.554 69.554 59 HG SER 9 HG SER 9 19.774 69.419 69.419 60 H ALA 10 H ALA 10 16.891 69.586 69.586 61 HA ALA 10 HA ALA 10 16.878 67.997 67.997 62 1HB ALA 10 1HB ALA 10 14.616 69.349 69.349 63 2HB ALA 10 2HB ALA 10 14.432 68.610 68.610 64 3HB ALA 10 3HB ALA 10 15.509 69.991 69.991 65 H ALA 11 H ALA 11 14.496 67.662 67.662 66 HA ALA 11 HA ALA 11 13.703 65.033 65.033 67 1HB ALA 11 1HB ALA 11 13.707 66.574 66.574 68 2HB ALA 11 2HB ALA 11 13.131 64.908 64.908 69 3HB ALA 11 3HB ALA 11 12.336 66.155 66.155 70 H GLU 12 H GLU 12 16.607 66.175 66.175 71 HA GLU 12 HA GLU 12 17.355 63.719 63.719 72 1HB GLU 12 1HB GLU 12 18.267 66.241 66.241 73 2HB GLU 12 2HB GLU 12 19.432 65.602 65.602 74 1HG GLU 12 1HG GLU 12 20.250 64.007 64.007 75 2HG GLU 12 2HG GLU 12 18.812 64.094 64.094 76 H ALA 13 H ALA 13 18.589 65.274 65.274 77 HA ALA 13 HA ALA 13 20.223 63.261 63.261 78 1HB ALA 13 1HB ALA 13 19.569 65.544 65.544 79 2HB ALA 13 2HB ALA 13 18.249 64.646 64.646 80 3HB ALA 13 3HB ALA 13 19.923 64.200 64.200 81 H ALA 14 H ALA 14 16.714 63.470 63.470 82 HA ALA 14 HA ALA 14 16.079 61.306 61.306 83 1HB ALA 14 1HB ALA 14 14.368 62.743 62.743 84 2HB ALA 14 2HB ALA 14 14.747 62.016 62.016 85 3HB ALA 14 3HB ALA 14 14.032 61.035 61.035 86 H ALA 15 H ALA 15 17.194 61.332 61.332 87 HA ALA 15 HA ALA 15 17.140 58.376 58.376 88 1HB ALA 15 1HB ALA 15 17.570 60.595 60.595 89 2HB ALA 15 2HB ALA 15 18.281 59.021 59.021 90 3HB ALA 15 3HB ALA 15 16.538 59.171 59.171 91 H GLN 16 H GLN 16 19.333 61.013 61.013 92 HA GLN 16 HA GLN 16 21.710 59.283 59.283 93 1HB GLN 16 1HB GLN 16 21.813 62.076 62.076 94 2HB GLN 16 2HB GLN 16 23.004 61.229 61.229 95 1HG GLN 16 1HG GLN 16 20.470 62.602 62.602 96 2HG GLN 16 2HG GLN 16 22.085 62.717 62.717 97 1HE2 GLN 16 1HE2 GLN 16 19.557 60.256 60.256 98 2HE2 GLN 16 2HE2 GLN 16 19.137 61.611 61.611 99 1HN NH2 17 1HN NH2 17 21.154 58.343 58.343 100 2HN NH2 17 2HN NH2 17 20.450 58.009 58.009 Start of MODEL 18 1 1H ACE 0 1H ACE 0 24.997 59.118 59.118 2 2H ACE 0 2H ACE 0 25.674 60.514 60.514 3 3H ACE 0 3H ACE 0 26.479 59.871 59.871 4 H ASP 1 H ASP 1 26.281 62.089 62.089 5 HA ASP 1 HA ASP 1 23.860 63.471 63.471 6 1HB ASP 1 1HB ASP 1 26.306 64.173 64.173 7 2HB ASP 1 2HB ASP 1 26.020 63.377 63.377 8 H LYS 2 H LYS 2 22.156 63.175 63.175 9 HA LYS 2 HA LYS 2 21.866 60.639 60.639 10 1HB LYS 2 1HB LYS 2 19.874 61.692 61.692 11 2HB LYS 2 2HB LYS 2 20.235 63.188 63.188 12 1HG LYS 2 1HG LYS 2 20.005 61.986 61.986 13 2HG LYS 2 2HG LYS 2 19.594 60.513 60.513 14 1HD LYS 2 1HD LYS 2 17.465 61.190 61.190 15 2HD LYS 2 2HD LYS 2 17.982 62.791 62.791 16 1HE LYS 2 1HE LYS 2 18.481 62.526 62.526 17 2HE LYS 2 2HE LYS 2 16.803 62.099 62.099 18 1HZ LYS 2 1HZ LYS 2 16.644 64.180 64.180 19 2HZ LYS 2 2HZ LYS 2 18.202 64.600 64.600 20 3HZ LYS 2 3HZ LYS 2 16.934 64.439 64.439 21 H ASP 3 H ASP 3 22.518 63.949 63.949 22 HA ASP 3 HA ASP 3 22.789 62.924 62.924 23 1HB ASP 3 1HB ASP 3 22.867 65.722 65.722 24 2HB ASP 3 2HB ASP 3 23.138 65.366 65.366 25 H GLY 4 H GLY 4 24.724 63.177 63.177 26 1HA GLY 4 1HA GLY 4 27.050 63.068 63.068 27 2HA GLY 4 2HA GLY 4 27.135 62.620 62.620 28 H ASP 5 H ASP 5 25.825 65.633 65.633 29 HA ASP 5 HA ASP 5 27.769 67.110 67.110 30 1HB ASP 5 1HB ASP 5 26.279 68.994 68.994 31 2HB ASP 5 2HB ASP 5 25.282 67.579 67.579 32 H GLY 6 H GLY 6 27.287 66.188 66.188 33 1HA GLY 6 1HA GLY 6 29.008 66.633 66.633 34 2HA GLY 6 2HA GLY 6 29.338 68.168 68.168 35 H TYR 7 H TYR 7 26.021 67.765 67.765 36 HA TYR 7 HA TYR 7 25.795 69.002 69.002 37 1HB TYR 7 1HB TYR 7 24.777 70.157 70.157 38 2HB TYR 7 2HB TYR 7 24.119 70.633 70.633 39 HD1 TYR 7 HD1 TYR 7 26.634 70.516 70.516 40 HD2 TYR 7 HD2 TYR 7 25.895 72.132 72.132 41 HE1 TYR 7 HE1 TYR 7 28.507 72.109 72.109 42 HE2 TYR 7 HE2 TYR 7 27.769 73.726 73.726 43 HH TYR 7 HH TYR 7 29.443 74.022 74.022 44 H ILE 8 H ILE 8 24.083 68.208 68.208 45 HA ILE 8 HA ILE 8 22.080 66.564 66.564 46 HB ILE 8 HB ILE 8 23.151 66.372 66.372 47 1HG1 ILE 8 1HG1 ILE 8 23.027 63.874 63.874 48 2HG1 ILE 8 2HG1 ILE 8 23.492 64.955 64.955 49 1HG2 ILE 8 1HG2 ILE 8 20.684 66.150 66.150 50 2HG2 ILE 8 2HG2 ILE 8 20.773 64.924 64.924 51 3HG2 ILE 8 3HG2 ILE 8 21.471 64.606 64.606 52 1HD1 ILE 8 1HD1 ILE 8 25.324 65.857 65.857 53 2HD1 ILE 8 2HD1 ILE 8 24.869 64.756 64.756 54 3HD1 ILE 8 3HD1 ILE 8 25.488 64.115 64.115 55 H SER 9 H SER 9 20.092 67.510 67.510 56 HA SER 9 HA SER 9 19.478 69.893 69.893 57 1HB SER 9 1HB SER 9 17.614 68.254 68.254 58 2HB SER 9 2HB SER 9 17.364 69.910 69.910 59 HG SER 9 HG SER 9 19.164 70.522 70.522 60 H ALA 10 H ALA 10 17.270 69.987 69.987 61 HA ALA 10 HA ALA 10 17.304 68.255 68.255 62 1HB ALA 10 1HB ALA 10 15.355 70.204 70.204 63 2HB ALA 10 2HB ALA 10 14.751 69.069 69.069 64 3HB ALA 10 3HB ALA 10 16.082 70.155 70.155 65 H ALA 11 H ALA 11 14.964 68.253 68.253 66 HA ALA 11 HA ALA 11 13.821 65.715 65.715 67 1HB ALA 11 1HB ALA 11 12.641 67.403 67.403 68 2HB ALA 11 2HB ALA 11 13.779 67.053 67.053 69 3HB ALA 11 3HB ALA 11 12.677 65.799 65.799 70 H GLU 12 H GLU 12 16.735 66.583 66.583 71 HA GLU 12 HA GLU 12 17.014 64.147 64.147 72 1HB GLU 12 1HB GLU 12 18.147 66.508 66.508 73 2HB GLU 12 2HB GLU 12 19.334 65.864 65.864 74 1HG GLU 12 1HG GLU 12 19.860 64.036 64.036 75 2HG GLU 12 2HG GLU 12 18.480 64.386 64.386 76 H ALA 13 H ALA 13 18.640 65.428 65.428 77 HA ALA 13 HA ALA 13 20.213 63.232 63.232 78 1HB ALA 13 1HB ALA 13 18.821 65.352 65.352 79 2HB ALA 13 2HB ALA 13 19.335 63.933 63.933 80 3HB ALA 13 3HB ALA 13 20.521 64.881 64.881 81 H ALA 14 H ALA 14 16.761 63.721 63.721 82 HA ALA 14 HA ALA 14 16.157 61.466 61.466 83 1HB ALA 14 1HB ALA 14 14.679 63.003 63.003 84 2HB ALA 14 2HB ALA 14 14.011 61.448 61.448 85 3HB ALA 14 3HB ALA 14 14.256 62.725 62.725 86 H ALA 15 H ALA 15 16.835 61.723 61.723 87 HA ALA 15 HA ALA 15 16.467 58.808 58.808 88 1HB ALA 15 1HB ALA 15 17.026 61.129 61.129 89 2HB ALA 15 2HB ALA 15 17.265 59.469 59.469 90 3HB ALA 15 3HB ALA 15 15.667 60.005 60.005 91 H GLN 16 H GLN 16 18.983 61.195 61.195 92 HA GLN 16 HA GLN 16 21.134 59.428 59.428 93 1HB GLN 16 1HB GLN 16 21.478 61.877 61.877 94 2HB GLN 16 2HB GLN 16 22.613 61.192 61.192 95 1HG GLN 16 1HG GLN 16 20.233 62.930 62.930 96 2HG GLN 16 2HG GLN 16 21.801 62.939 62.939 97 1HE2 GLN 16 1HE2 GLN 16 18.777 61.086 61.086 98 2HE2 GLN 16 2HE2 GLN 16 18.591 62.211 62.211 99 1HN NH2 17 1HN NH2 17 20.985 57.362 57.362 100 2HN NH2 17 2HN NH2 17 19.628 58.150 58.150 Start of MODEL 19 1 1H ACE 0 1H ACE 0 25.972 61.290 61.290 2 2H ACE 0 2H ACE 0 26.895 60.612 60.612 3 3H ACE 0 3H ACE 0 25.491 59.750 59.750 4 H ASP 1 H ASP 1 26.548 62.431 62.431 5 HA ASP 1 HA ASP 1 24.068 63.698 63.698 6 1HB ASP 1 1HB ASP 1 26.502 64.262 64.262 7 2HB ASP 1 2HB ASP 1 26.045 63.292 63.292 8 H LYS 2 H LYS 2 22.290 63.123 63.123 9 HA LYS 2 HA LYS 2 22.108 60.388 60.388 10 1HB LYS 2 1HB LYS 2 20.173 61.455 61.455 11 2HB LYS 2 2HB LYS 2 20.163 62.708 62.708 12 1HG LYS 2 1HG LYS 2 20.180 60.113 60.113 13 2HG LYS 2 2HG LYS 2 18.858 60.198 60.198 14 1HD LYS 2 1HD LYS 2 18.198 62.405 62.405 15 2HD LYS 2 2HD LYS 2 19.404 62.121 62.121 16 1HE LYS 2 1HE LYS 2 17.201 61.381 61.381 17 2HE LYS 2 2HE LYS 2 18.269 59.991 59.991 18 1HZ LYS 2 1HZ LYS 2 17.033 60.430 60.430 19 2HZ LYS 2 2HZ LYS 2 15.812 60.514 60.514 20 3HZ LYS 2 3HZ LYS 2 16.793 59.132 59.132 21 H ASP 3 H ASP 3 23.119 63.357 63.357 22 HA ASP 3 HA ASP 3 22.693 62.251 62.251 23 1HB ASP 3 1HB ASP 3 22.128 64.858 64.858 24 2HB ASP 3 2HB ASP 3 23.299 65.000 65.000 25 H GLY 4 H GLY 4 24.935 64.028 64.028 26 1HA GLY 4 1HA GLY 4 27.318 63.311 63.311 27 2HA GLY 4 2HA GLY 4 27.147 63.115 63.115 28 H ASP 5 H ASP 5 26.312 65.746 65.746 29 HA ASP 5 HA ASP 5 27.958 67.567 67.567 30 1HB ASP 5 1HB ASP 5 25.992 69.192 69.192 31 2HB ASP 5 2HB ASP 5 26.031 68.619 68.619 32 H GLY 6 H GLY 6 27.757 66.168 66.168 33 1HA GLY 6 1HA GLY 6 28.944 66.654 66.654 34 2HA GLY 6 2HA GLY 6 29.506 68.144 68.144 35 H TYR 7 H TYR 7 26.104 67.604 67.604 36 HA TYR 7 HA TYR 7 25.704 69.215 69.215 37 1HB TYR 7 1HB TYR 7 24.482 69.974 69.974 38 2HB TYR 7 2HB TYR 7 24.307 70.839 70.839 39 HD1 TYR 7 HD1 TYR 7 26.671 71.386 71.386 40 HD2 TYR 7 HD2 TYR 7 26.060 70.796 70.796 41 HE1 TYR 7 HE1 TYR 7 28.745 72.659 72.659 42 HE2 TYR 7 HE2 TYR 7 28.133 72.068 72.068 43 HH TYR 7 HH TYR 7 30.223 72.670 72.670 44 H ILE 8 H ILE 8 24.075 68.326 68.326 45 HA ILE 8 HA ILE 8 22.123 66.572 66.572 46 HB ILE 8 HB ILE 8 23.179 66.540 66.540 47 1HG1 ILE 8 1HG1 ILE 8 23.265 64.004 64.004 48 2HG1 ILE 8 2HG1 ILE 8 23.601 65.029 65.029 49 1HG2 ILE 8 1HG2 ILE 8 20.640 66.163 66.163 50 2HG2 ILE 8 2HG2 ILE 8 21.045 64.703 64.703 51 3HG2 ILE 8 3HG2 ILE 8 21.571 64.880 64.880 52 1HD1 ILE 8 1HD1 ILE 8 25.263 66.257 66.257 53 2HD1 ILE 8 2HD1 ILE 8 25.127 64.826 64.826 54 3HD1 ILE 8 3HD1 ILE 8 25.734 64.678 64.678 55 H SER 9 H SER 9 20.072 67.360 67.360 56 HA SER 9 HA SER 9 19.369 69.770 69.770 57 1HB SER 9 1HB SER 9 17.690 68.135 68.135 58 2HB SER 9 2HB SER 9 17.282 69.725 69.725 59 HG SER 9 HG SER 9 18.866 69.056 69.056 60 H ALA 10 H ALA 10 17.139 69.781 69.781 61 HA ALA 10 HA ALA 10 17.091 68.010 68.010 62 1HB ALA 10 1HB ALA 10 14.796 69.496 69.496 63 2HB ALA 10 2HB ALA 10 14.682 68.691 68.691 64 3HB ALA 10 3HB ALA 10 15.781 70.054 70.054 65 H ALA 11 H ALA 11 14.634 67.903 67.903 66 HA ALA 11 HA ALA 11 13.727 65.289 65.289 67 1HB ALA 11 1HB ALA 11 13.765 66.991 66.991 68 2HB ALA 11 2HB ALA 11 13.225 65.316 65.316 69 3HB ALA 11 3HB ALA 11 12.384 66.448 66.448 70 H GLU 12 H GLU 12 16.663 66.366 66.366 71 HA GLU 12 HA GLU 12 17.285 63.854 63.854 72 1HB GLU 12 1HB GLU 12 18.220 66.365 66.365 73 2HB GLU 12 2HB GLU 12 19.454 65.733 65.733 74 1HG GLU 12 1HG GLU 12 20.030 63.983 63.983 75 2HG GLU 12 2HG GLU 12 18.601 64.276 64.276 76 H ALA 13 H ALA 13 18.776 65.516 65.516 77 HA ALA 13 HA ALA 13 20.396 63.469 63.469 78 1HB ALA 13 1HB ALA 13 18.980 65.763 65.763 79 2HB ALA 13 2HB ALA 13 19.351 64.464 64.464 80 3HB ALA 13 3HB ALA 13 20.648 65.234 65.234 81 H ALA 14 H ALA 14 16.923 63.886 63.886 82 HA ALA 14 HA ALA 14 16.297 61.889 61.889 83 1HB ALA 14 1HB ALA 14 14.918 62.903 62.903 84 2HB ALA 14 2HB ALA 14 14.268 61.475 61.475 85 3HB ALA 14 3HB ALA 14 14.401 62.999 62.999 86 H ALA 15 H ALA 15 17.223 61.596 61.596 87 HA ALA 15 HA ALA 15 17.019 58.644 58.644 88 1HB ALA 15 1HB ALA 15 17.344 60.686 60.686 89 2HB ALA 15 2HB ALA 15 18.126 59.130 59.130 90 3HB ALA 15 3HB ALA 15 16.388 59.204 59.204 91 H GLN 16 H GLN 16 19.432 61.219 61.219 92 HA GLN 16 HA GLN 16 21.683 59.400 59.400 93 1HB GLN 16 1HB GLN 16 21.917 62.156 62.156 94 2HB GLN 16 2HB GLN 16 23.053 61.300 61.300 95 1HG GLN 16 1HG GLN 16 20.545 62.774 62.774 96 2HG GLN 16 2HG GLN 16 22.135 62.832 62.832 97 1HE2 GLN 16 1HE2 GLN 16 19.377 60.290 60.290 98 2HE2 GLN 16 2HE2 GLN 16 19.019 61.470 61.470 99 1HN NH2 17 1HN NH2 17 22.142 58.031 58.031 100 2HN NH2 17 2HN NH2 17 23.354 59.055 59.055 Start of MODEL 20 1 1H ACE 0 1H ACE 0 25.609 59.554 59.554 2 2H ACE 0 2H ACE 0 25.307 60.826 60.826 3 3H ACE 0 3H ACE 0 26.681 60.952 60.952 4 H ASP 1 H ASP 1 26.354 62.198 62.198 5 HA ASP 1 HA ASP 1 23.959 63.583 63.583 6 1HB ASP 1 1HB ASP 1 26.456 63.779 63.779 7 2HB ASP 1 2HB ASP 1 25.708 62.915 62.915 8 H LYS 2 H LYS 2 22.130 63.093 63.093 9 HA LYS 2 HA LYS 2 21.520 60.351 60.351 10 1HB LYS 2 1HB LYS 2 19.828 62.118 62.118 11 2HB LYS 2 2HB LYS 2 20.103 62.832 62.832 12 1HG LYS 2 1HG LYS 2 19.609 60.410 60.410 13 2HG LYS 2 2HG LYS 2 18.834 60.199 60.199 14 1HD LYS 2 1HD LYS 2 17.151 61.696 61.696 15 2HD LYS 2 2HD LYS 2 18.176 62.681 62.681 16 1HE LYS 2 1HE LYS 2 16.944 59.995 59.995 17 2HE LYS 2 2HE LYS 2 16.541 61.555 61.555 18 1HZ LYS 2 1HZ LYS 2 19.140 61.509 61.509 19 2HZ LYS 2 2HZ LYS 2 18.846 59.836 59.836 20 3HZ LYS 2 3HZ LYS 2 18.016 60.854 60.854 21 H ASP 3 H ASP 3 21.918 63.143 63.143 22 HA ASP 3 HA ASP 3 22.442 61.194 61.194 23 1HB ASP 3 1HB ASP 3 22.207 63.252 63.252 24 2HB ASP 3 2HB ASP 3 20.752 62.812 62.812 25 H GLY 4 H GLY 4 24.017 63.482 63.482 26 1HA GLY 4 1HA GLY 4 26.397 63.664 63.664 27 2HA GLY 4 2HA GLY 4 26.577 62.908 62.908 28 H ASP 5 H ASP 5 24.864 65.825 65.825 29 HA ASP 5 HA ASP 5 25.930 67.287 67.287 30 1HB ASP 5 1HB ASP 5 24.224 68.970 68.970 31 2HB ASP 5 2HB ASP 5 23.481 67.371 67.371 32 H GLY 6 H GLY 6 26.055 67.213 67.213 33 1HA GLY 6 1HA GLY 6 28.513 68.415 68.415 34 2HA GLY 6 2HA GLY 6 27.411 69.787 69.787 35 H TYR 7 H TYR 7 25.252 69.200 69.200 36 HA TYR 7 HA TYR 7 26.200 68.163 68.163 37 1HB TYR 7 1HB TYR 7 24.660 70.702 70.702 38 2HB TYR 7 2HB TYR 7 24.726 69.979 69.979 39 HD1 TYR 7 HD1 TYR 7 26.783 71.442 71.442 40 HD2 TYR 7 HD2 TYR 7 26.680 70.148 70.148 41 HE1 TYR 7 HE1 TYR 7 28.995 72.495 72.495 42 HE2 TYR 7 HE2 TYR 7 28.891 71.202 71.202 43 HH TYR 7 HH TYR 7 30.994 71.857 71.857 44 H ILE 8 H ILE 8 24.134 67.909 67.909 45 HA ILE 8 HA ILE 8 22.120 66.431 66.431 46 HB ILE 8 HB ILE 8 22.990 66.178 66.178 47 1HG1 ILE 8 1HG1 ILE 8 23.264 63.758 63.758 48 2HG1 ILE 8 2HG1 ILE 8 23.139 64.491 64.491 49 1HG2 ILE 8 1HG2 ILE 8 20.451 65.979 65.979 50 2HG2 ILE 8 2HG2 ILE 8 20.817 64.554 64.554 51 3HG2 ILE 8 3HG2 ILE 8 21.247 64.591 64.591 52 1HD1 ILE 8 1HD1 ILE 8 24.971 65.958 65.958 53 2HD1 ILE 8 2HD1 ILE 8 25.464 64.278 64.278 54 3HD1 ILE 8 3HD1 ILE 8 25.237 65.319 65.319 55 H SER 9 H SER 9 20.043 67.162 67.162 56 HA SER 9 HA SER 9 19.403 69.646 69.646 57 1HB SER 9 1HB SER 9 17.846 67.983 67.983 58 2HB SER 9 2HB SER 9 17.236 69.468 69.468 59 HG SER 9 HG SER 9 19.149 70.490 70.490 60 H ALA 10 H ALA 10 16.787 69.493 69.493 61 HA ALA 10 HA ALA 10 16.742 68.018 68.018 62 1HB ALA 10 1HB ALA 10 14.607 69.390 69.390 63 2HB ALA 10 2HB ALA 10 14.215 68.533 68.533 64 3HB ALA 10 3HB ALA 10 15.316 69.910 69.910 65 H ALA 11 H ALA 11 14.382 67.543 67.543 66 HA ALA 11 HA ALA 11 13.663 64.915 64.915 67 1HB ALA 11 1HB ALA 11 13.722 66.179 66.179 68 2HB ALA 11 2HB ALA 11 12.875 64.685 64.685 69 3HB ALA 11 3HB ALA 11 12.370 66.209 66.209 70 H GLU 12 H GLU 12 16.527 66.087 66.087 71 HA GLU 12 HA GLU 12 17.333 63.637 63.637 72 1HB GLU 12 1HB GLU 12 18.220 66.174 66.174 73 2HB GLU 12 2HB GLU 12 19.376 65.539 65.539 74 1HG GLU 12 1HG GLU 12 20.229 63.962 63.962 75 2HG GLU 12 2HG GLU 12 18.806 64.049 64.049 76 H ALA 13 H ALA 13 18.522 65.211 65.211 77 HA ALA 13 HA ALA 13 20.138 63.176 63.176 78 1HB ALA 13 1HB ALA 13 18.322 65.160 65.160 79 2HB ALA 13 2HB ALA 13 19.284 64.016 64.016 80 3HB ALA 13 3HB ALA 13 20.081 65.185 65.185 81 H ALA 14 H ALA 14 16.634 63.474 63.474 82 HA ALA 14 HA ALA 14 15.913 61.436 61.436 83 1HB ALA 14 1HB ALA 14 14.578 62.914 62.914 84 2HB ALA 14 2HB ALA 14 14.433 61.263 61.263 85 3HB ALA 14 3HB ALA 14 13.846 61.667 61.667 86 H ALA 15 H ALA 15 17.102 61.192 61.192 87 HA ALA 15 HA ALA 15 17.046 58.233 58.233 88 1HB ALA 15 1HB ALA 15 17.419 60.290 60.290 89 2HB ALA 15 2HB ALA 15 18.263 58.759 58.759 90 3HB ALA 15 3HB ALA 15 16.509 58.780 58.780 91 H GLN 16 H GLN 16 19.295 60.934 60.934 92 HA GLN 16 HA GLN 16 21.655 59.197 59.197 93 1HB GLN 16 1HB GLN 16 21.757 62.039 62.039 94 2HB GLN 16 2HB GLN 16 22.920 61.156 61.156 95 1HG GLN 16 1HG GLN 16 20.351 62.478 62.478 96 2HG GLN 16 2HG GLN 16 21.944 62.574 62.574 97 1HE2 GLN 16 1HE2 GLN 16 19.385 60.015 60.015 98 2HE2 GLN 16 2HE2 GLN 16 18.975 61.402 61.402 99 1HN NH2 17 1HN NH2 17 22.890 58.617 58.617 100 2HN NH2 17 2HN NH2 17 23.084 60.272 60.272 Start of MODEL 21 1 1H ACE 0 1H ACE 0 25.892 59.728 59.728 2 2H ACE 0 2H ACE 0 25.101 60.668 60.668 3 3H ACE 0 3H ACE 0 26.565 61.280 61.280 4 H ASP 1 H ASP 1 26.388 62.313 62.313 5 HA ASP 1 HA ASP 1 23.972 63.628 63.628 6 1HB ASP 1 1HB ASP 1 26.456 63.958 63.958 7 2HB ASP 1 2HB ASP 1 25.869 62.963 62.963 8 H LYS 2 H LYS 2 22.222 63.106 63.106 9 HA LYS 2 HA LYS 2 21.862 60.273 60.273 10 1HB LYS 2 1HB LYS 2 20.083 62.070 62.070 11 2HB LYS 2 2HB LYS 2 19.989 62.402 62.402 12 1HG LYS 2 1HG LYS 2 19.510 60.034 60.034 13 2HG LYS 2 2HG LYS 2 19.640 59.672 59.672 14 1HD LYS 2 1HD LYS 2 17.401 60.034 60.034 15 2HD LYS 2 2HD LYS 2 17.834 61.743 61.743 16 1HE LYS 2 1HE LYS 2 16.468 61.714 61.714 17 2HE LYS 2 2HE LYS 2 17.957 61.199 61.199 18 1HZ LYS 2 1HZ LYS 2 17.189 58.859 58.859 19 2HZ LYS 2 2HZ LYS 2 15.655 59.568 59.568 20 3HZ LYS 2 3HZ LYS 2 16.439 59.607 59.607 21 H ASP 3 H ASP 3 22.528 63.225 63.225 22 HA ASP 3 HA ASP 3 22.682 61.534 61.534 23 1HB ASP 3 1HB ASP 3 21.985 64.451 64.451 24 2HB ASP 3 2HB ASP 3 22.451 63.797 63.797 25 H GLY 4 H GLY 4 24.398 63.613 63.613 26 1HA GLY 4 1HA GLY 4 26.778 63.794 63.794 27 2HA GLY 4 2HA GLY 4 26.881 63.091 63.091 28 H ASP 5 H ASP 5 25.106 65.932 65.932 29 HA ASP 5 HA ASP 5 26.161 67.491 67.491 30 1HB ASP 5 1HB ASP 5 24.437 69.098 69.098 31 2HB ASP 5 2HB ASP 5 23.697 67.498 67.498 32 H GLY 6 H GLY 6 26.067 67.569 67.569 33 1HA GLY 6 1HA GLY 6 28.637 68.599 68.599 34 2HA GLY 6 2HA GLY 6 27.598 70.013 70.013 35 H TYR 7 H TYR 7 25.268 68.926 68.926 36 HA TYR 7 HA TYR 7 26.219 68.205 68.205 37 1HB TYR 7 1HB TYR 7 24.672 70.032 70.032 38 2HB TYR 7 2HB TYR 7 26.193 70.573 70.573 39 HD1 TYR 7 HD1 TYR 7 22.662 69.812 69.812 40 HD2 TYR 7 HD2 TYR 7 26.131 72.283 72.283 41 HE1 TYR 7 HE1 TYR 7 21.409 71.203 71.203 42 HE2 TYR 7 HE2 TYR 7 24.878 73.674 73.674 43 HH TYR 7 HH TYR 7 22.788 74.163 74.163 44 H ILE 8 H ILE 8 24.205 67.907 67.907 45 HA ILE 8 HA ILE 8 22.167 66.390 66.390 46 HB ILE 8 HB ILE 8 23.142 66.210 66.210 47 1HG1 ILE 8 1HG1 ILE 8 23.196 63.719 63.719 48 2HG1 ILE 8 2HG1 ILE 8 23.280 64.571 64.571 49 1HG2 ILE 8 1HG2 ILE 8 20.595 66.038 66.038 50 2HG2 ILE 8 2HG2 ILE 8 20.868 64.600 64.600 51 3HG2 ILE 8 3HG2 ILE 8 21.409 64.639 64.639 52 1HD1 ILE 8 1HD1 ILE 8 25.069 65.931 65.931 53 2HD1 ILE 8 2HD1 ILE 8 25.348 64.218 64.218 54 3HD1 ILE 8 3HD1 ILE 8 25.487 64.845 64.845 55 H SER 9 H SER 9 20.119 67.222 67.222 56 HA SER 9 HA SER 9 19.502 69.670 69.670 57 1HB SER 9 1HB SER 9 17.844 68.015 68.015 58 2HB SER 9 2HB SER 9 17.306 69.524 69.524 59 HG SER 9 HG SER 9 18.905 70.599 70.599 60 H ALA 10 H ALA 10 16.975 69.554 69.554 61 HA ALA 10 HA ALA 10 17.059 67.934 67.934 62 1HB ALA 10 1HB ALA 10 15.703 70.081 70.081 63 2HB ALA 10 2HB ALA 10 14.533 69.051 69.051 64 3HB ALA 10 3HB ALA 10 14.891 68.790 68.790 65 H ALA 11 H ALA 11 14.597 67.706 67.706 66 HA ALA 11 HA ALA 11 13.740 65.092 65.092 67 1HB ALA 11 1HB ALA 11 13.738 66.707 66.707 68 2HB ALA 11 2HB ALA 11 13.205 65.026 65.026 69 3HB ALA 11 3HB ALA 11 12.370 66.198 66.198 70 H GLU 12 H GLU 12 16.637 66.194 66.194 71 HA GLU 12 HA GLU 12 17.346 63.725 63.725 72 1HB GLU 12 1HB GLU 12 18.289 66.240 66.240 73 2HB GLU 12 2HB GLU 12 19.457 65.580 65.580 74 1HG GLU 12 1HG GLU 12 20.233 63.980 63.980 75 2HG GLU 12 2HG GLU 12 18.790 64.103 64.103 76 H ALA 13 H ALA 13 18.623 65.279 65.279 77 HA ALA 13 HA ALA 13 20.240 63.249 63.249 78 1HB ALA 13 1HB ALA 13 18.304 64.968 64.968 79 2HB ALA 13 2HB ALA 13 19.661 64.074 64.074 80 3HB ALA 13 3HB ALA 13 19.958 65.407 65.407 81 H ALA 14 H ALA 14 16.734 63.517 63.517 82 HA ALA 14 HA ALA 14 16.082 61.376 61.376 83 1HB ALA 14 1HB ALA 14 14.468 62.930 62.930 84 2HB ALA 14 2HB ALA 14 14.682 61.880 61.880 85 3HB ALA 14 3HB ALA 14 13.983 61.236 61.236 86 H ALA 15 H ALA 15 17.150 61.358 61.358 87 HA ALA 15 HA ALA 15 17.049 58.400 58.400 88 1HB ALA 15 1HB ALA 15 17.481 60.593 60.593 89 2HB ALA 15 2HB ALA 15 18.144 58.998 58.998 90 3HB ALA 15 3HB ALA 15 16.411 59.193 59.193 91 H GLN 16 H GLN 16 19.302 61.008 61.008 92 HA GLN 16 HA GLN 16 21.641 59.250 59.250 93 1HB GLN 16 1HB GLN 16 21.830 62.006 62.006 94 2HB GLN 16 2HB GLN 16 22.955 61.173 61.173 95 1HG GLN 16 1HG GLN 16 20.398 62.600 62.600 96 2HG GLN 16 2HG GLN 16 21.982 62.737 62.737 97 1HE2 GLN 16 1HE2 GLN 16 19.405 60.438 60.438 98 2HE2 GLN 16 2HE2 GLN 16 19.066 61.814 61.814 99 1HN NH2 17 1HN NH2 17 20.457 59.048 59.048 100 2HN NH2 17 2HN NH2 17 19.613 58.813 58.813 Start of MODEL 22 1 1H ACE 0 1H ACE 0 26.362 59.566 59.566 2 2H ACE 0 2H ACE 0 25.067 59.570 59.570 3 3H ACE 0 3H ACE 0 26.313 60.817 60.817 4 H ASP 1 H ASP 1 26.434 62.174 62.174 5 HA ASP 1 HA ASP 1 23.987 63.502 63.502 6 1HB ASP 1 1HB ASP 1 26.403 64.243 64.243 7 2HB ASP 1 2HB ASP 1 26.161 63.365 63.365 8 H LYS 2 H LYS 2 22.264 63.081 63.081 9 HA LYS 2 HA LYS 2 22.435 60.622 60.622 10 1HB LYS 2 1HB LYS 2 20.464 61.575 61.575 11 2HB LYS 2 2HB LYS 2 19.826 61.932 61.932 12 1HG LYS 2 1HG LYS 2 21.028 59.310 59.310 13 2HG LYS 2 2HG LYS 2 19.849 59.427 59.427 14 1HD LYS 2 1HD LYS 2 18.081 59.907 59.907 15 2HD LYS 2 2HD LYS 2 19.165 60.446 60.446 16 1HE LYS 2 1HE LYS 2 19.609 57.658 57.658 17 2HE LYS 2 2HE LYS 2 18.007 57.948 57.948 18 1HZ LYS 2 1HZ LYS 2 19.158 59.112 59.112 19 2HZ LYS 2 2HZ LYS 2 20.632 58.535 58.535 20 3HZ LYS 2 3HZ LYS 2 19.448 57.443 57.443 21 H ASP 3 H ASP 3 22.384 64.048 64.048 22 HA ASP 3 HA ASP 3 21.487 63.923 63.923 23 1HB ASP 3 1HB ASP 3 20.733 65.727 65.727 24 2HB ASP 3 2HB ASP 3 22.331 66.426 66.426 25 H GLY 4 H GLY 4 24.329 63.645 63.645 26 1HA GLY 4 1HA GLY 4 26.588 63.779 63.779 27 2HA GLY 4 2HA GLY 4 26.015 63.616 63.616 28 H ASP 5 H ASP 5 24.884 66.276 66.276 29 HA ASP 5 HA ASP 5 26.290 68.124 68.124 30 1HB ASP 5 1HB ASP 5 24.840 69.851 69.851 31 2HB ASP 5 2HB ASP 5 24.022 68.744 68.744 32 H GLY 6 H GLY 6 26.427 66.963 66.963 33 1HA GLY 6 1HA GLY 6 28.709 67.352 67.352 34 2HA GLY 6 2HA GLY 6 28.489 69.047 69.047 35 H TYR 7 H TYR 7 25.544 68.803 68.803 36 HA TYR 7 HA TYR 7 25.991 68.790 68.790 37 1HB TYR 7 1HB TYR 7 24.185 70.587 70.587 38 2HB TYR 7 2HB TYR 7 25.735 71.081 71.081 39 HD1 TYR 7 HD1 TYR 7 22.281 70.008 70.008 40 HD2 TYR 7 HD2 TYR 7 25.954 71.676 71.676 41 HE1 TYR 7 HE1 TYR 7 21.158 70.595 70.595 42 HE2 TYR 7 HE2 TYR 7 24.830 72.263 72.263 43 HH TYR 7 HH TYR 7 21.366 71.574 71.574 44 H ILE 8 H ILE 8 24.091 68.251 68.251 45 HA ILE 8 HA ILE 8 22.174 66.507 66.507 46 HB ILE 8 HB ILE 8 23.304 66.369 66.369 47 1HG1 ILE 8 1HG1 ILE 8 23.256 63.863 63.863 48 2HG1 ILE 8 2HG1 ILE 8 23.550 64.918 64.918 49 1HG2 ILE 8 1HG2 ILE 8 20.782 66.070 66.070 50 2HG2 ILE 8 2HG2 ILE 8 21.017 64.694 64.694 51 3HG2 ILE 8 3HG2 ILE 8 21.696 64.666 64.666 52 1HD1 ILE 8 1HD1 ILE 8 25.145 65.812 65.812 53 2HD1 ILE 8 2HD1 ILE 8 25.421 64.089 64.089 54 3HD1 ILE 8 3HD1 ILE 8 25.683 65.228 65.228 55 H SER 9 H SER 9 20.159 67.385 67.385 56 HA SER 9 HA SER 9 19.422 69.703 69.703 57 1HB SER 9 1HB SER 9 17.764 68.052 68.052 58 2HB SER 9 2HB SER 9 17.281 69.594 69.594 59 HG SER 9 HG SER 9 18.871 70.599 70.599 60 H ALA 10 H ALA 10 17.167 69.668 69.668 61 HA ALA 10 HA ALA 10 17.193 67.952 67.952 62 1HB ALA 10 1HB ALA 10 14.830 69.309 69.309 63 2HB ALA 10 2HB ALA 10 14.775 68.563 68.563 64 3HB ALA 10 3HB ALA 10 15.816 69.958 69.958 65 H ALA 11 H ALA 11 14.624 67.687 67.687 66 HA ALA 11 HA ALA 11 13.880 65.047 65.047 67 1HB ALA 11 1HB ALA 11 13.884 66.383 66.383 68 2HB ALA 11 2HB ALA 11 12.960 64.945 64.945 69 3HB ALA 11 3HB ALA 11 12.591 66.491 66.491 70 H GLU 12 H GLU 12 16.692 66.230 66.230 71 HA GLU 12 HA GLU 12 17.376 63.758 63.758 72 1HB GLU 12 1HB GLU 12 18.259 66.281 66.281 73 2HB GLU 12 2HB GLU 12 19.502 65.676 65.676 74 1HG GLU 12 1HG GLU 12 20.169 63.985 63.985 75 2HG GLU 12 2HG GLU 12 18.714 64.179 64.179 76 H ALA 13 H ALA 13 18.828 65.383 65.383 77 HA ALA 13 HA ALA 13 20.485 63.321 63.321 78 1HB ALA 13 1HB ALA 13 19.092 65.599 65.599 79 2HB ALA 13 2HB ALA 13 19.477 64.282 64.282 80 3HB ALA 13 3HB ALA 13 20.762 65.063 65.063 81 H ALA 14 H ALA 14 17.017 63.754 63.754 82 HA ALA 14 HA ALA 14 16.479 61.642 61.642 83 1HB ALA 14 1HB ALA 14 14.947 63.314 63.314 84 2HB ALA 14 2HB ALA 14 14.579 61.694 61.694 85 3HB ALA 14 3HB ALA 14 14.318 62.094 62.094 86 H ALA 15 H ALA 15 17.205 61.598 61.598 87 HA ALA 15 HA ALA 15 16.913 58.655 58.655 88 1HB ALA 15 1HB ALA 15 17.310 60.858 60.858 89 2HB ALA 15 2HB ALA 15 17.859 59.239 59.239 90 3HB ALA 15 3HB ALA 15 16.165 59.518 59.518 91 H GLN 16 H GLN 16 19.375 61.142 61.142 92 HA GLN 16 HA GLN 16 21.550 59.249 59.249 93 1HB GLN 16 1HB GLN 16 22.002 61.964 61.964 94 2HB GLN 16 2HB GLN 16 22.990 61.088 61.088 95 1HG GLN 16 1HG GLN 16 20.502 62.704 62.704 96 2HG GLN 16 2HG GLN 16 22.020 62.718 62.718 97 1HE2 GLN 16 1HE2 GLN 16 19.072 60.567 60.567 98 2HE2 GLN 16 2HE2 GLN 16 18.889 61.887 61.887 99 1HN NH2 17 1HN NH2 17 21.239 61.043 61.043 100 2HN NH2 17 2HN NH2 17 22.857 60.650 60.650 Start of MODEL 23 1 1H ACE 0 1H ACE 0 26.278 59.750 59.750 2 2H ACE 0 2H ACE 0 24.800 59.381 59.381 3 3H ACE 0 3H ACE 0 25.776 60.778 60.778 4 H ASP 1 H ASP 1 26.250 62.046 62.046 5 HA ASP 1 HA ASP 1 23.868 63.461 63.461 6 1HB ASP 1 1HB ASP 1 26.173 64.242 64.242 7 2HB ASP 1 2HB ASP 1 26.190 63.071 63.071 8 H LYS 2 H LYS 2 22.114 63.035 63.035 9 HA LYS 2 HA LYS 2 22.187 60.481 60.481 10 1HB LYS 2 1HB LYS 2 20.342 60.808 60.808 11 2HB LYS 2 2HB LYS 2 19.821 62.235 62.235 12 1HG LYS 2 1HG LYS 2 19.672 60.712 60.712 13 2HG LYS 2 2HG LYS 2 19.839 59.359 59.359 14 1HD LYS 2 1HD LYS 2 17.893 60.902 60.902 15 2HD LYS 2 2HD LYS 2 17.521 61.087 61.087 16 1HE LYS 2 1HE LYS 2 18.050 58.403 58.403 17 2HE LYS 2 2HE LYS 2 17.309 58.701 58.701 18 1HZ LYS 2 1HZ LYS 2 16.077 59.810 59.810 19 2HZ LYS 2 2HZ LYS 2 15.824 58.178 58.178 20 3HZ LYS 2 3HZ LYS 2 15.352 59.396 59.396 21 H ASP 3 H ASP 3 21.980 63.934 63.934 22 HA ASP 3 HA ASP 3 21.193 63.569 63.569 23 1HB ASP 3 1HB ASP 3 21.542 65.994 65.994 24 2HB ASP 3 2HB ASP 3 21.328 66.134 66.134 25 H GLY 4 H GLY 4 24.012 63.725 63.725 26 1HA GLY 4 1HA GLY 4 26.274 63.914 63.914 27 2HA GLY 4 2HA GLY 4 25.754 63.552 63.552 28 H ASP 5 H ASP 5 24.744 66.317 66.317 29 HA ASP 5 HA ASP 5 25.742 68.101 68.101 30 1HB ASP 5 1HB ASP 5 24.367 69.836 69.836 31 2HB ASP 5 2HB ASP 5 23.429 68.469 68.469 32 H GLY 6 H GLY 6 25.824 67.831 67.831 33 1HA GLY 6 1HA GLY 6 28.515 68.274 68.274 34 2HA GLY 6 2HA GLY 6 27.865 69.902 69.902 35 H TYR 7 H TYR 7 25.237 68.922 68.922 36 HA TYR 7 HA TYR 7 26.102 68.509 68.509 37 1HB TYR 7 1HB TYR 7 24.313 70.302 70.302 38 2HB TYR 7 2HB TYR 7 25.892 70.853 70.853 39 HD1 TYR 7 HD1 TYR 7 22.348 70.370 70.370 40 HD2 TYR 7 HD2 TYR 7 26.176 71.858 71.858 41 HE1 TYR 7 HE1 TYR 7 21.267 71.542 71.542 42 HE2 TYR 7 HE2 TYR 7 25.095 73.029 73.029 43 HH TYR 7 HH TYR 7 22.936 72.719 72.719 44 H ILE 8 H ILE 8 24.096 68.108 68.108 45 HA ILE 8 HA ILE 8 22.158 66.441 66.441 46 HB ILE 8 HB ILE 8 23.278 66.237 66.237 47 1HG1 ILE 8 1HG1 ILE 8 23.135 63.744 63.744 48 2HG1 ILE 8 2HG1 ILE 8 23.472 64.808 64.808 49 1HG2 ILE 8 1HG2 ILE 8 20.741 66.006 66.006 50 2HG2 ILE 8 2HG2 ILE 8 20.945 64.620 64.620 51 3HG2 ILE 8 3HG2 ILE 8 21.629 64.589 64.589 52 1HD1 ILE 8 1HD1 ILE 8 25.180 65.796 65.796 53 2HD1 ILE 8 2HD1 ILE 8 25.198 64.069 64.069 54 3HD1 ILE 8 3HD1 ILE 8 25.638 64.642 64.642 55 H SER 9 H SER 9 20.121 67.298 67.298 56 HA SER 9 HA SER 9 19.397 69.618 69.618 57 1HB SER 9 1HB SER 9 17.768 68.001 68.001 58 2HB SER 9 2HB SER 9 17.256 69.519 69.519 59 HG SER 9 HG SER 9 18.829 69.115 69.115 60 H ALA 10 H ALA 10 16.978 69.493 69.493 61 HA ALA 10 HA ALA 10 17.019 67.791 67.791 62 1HB ALA 10 1HB ALA 10 15.106 69.629 69.629 63 2HB ALA 10 2HB ALA 10 14.330 68.294 68.294 64 3HB ALA 10 3HB ALA 10 15.445 69.357 69.357 65 H ALA 11 H ALA 11 14.491 67.518 67.518 66 HA ALA 11 HA ALA 11 13.771 64.866 64.866 67 1HB ALA 11 1HB ALA 11 12.901 66.671 66.671 68 2HB ALA 11 2HB ALA 11 13.861 65.657 65.657 69 3HB ALA 11 3HB ALA 11 12.538 64.952 64.952 70 H GLU 12 H GLU 12 16.607 66.109 66.109 71 HA GLU 12 HA GLU 12 17.395 63.657 63.657 72 1HB GLU 12 1HB GLU 12 18.215 66.209 66.209 73 2HB GLU 12 2HB GLU 12 19.443 65.628 65.628 74 1HG GLU 12 1HG GLU 12 20.199 63.971 63.971 75 2HG GLU 12 2HG GLU 12 18.761 64.120 64.120 76 H ALA 13 H ALA 13 18.715 65.316 65.316 77 HA ALA 13 HA ALA 13 20.389 63.273 63.273 78 1HB ALA 13 1HB ALA 13 18.837 65.456 65.456 79 2HB ALA 13 2HB ALA 13 19.556 64.210 64.210 80 3HB ALA 13 3HB ALA 13 20.579 65.185 65.185 81 H ALA 14 H ALA 14 16.911 63.704 63.704 82 HA ALA 14 HA ALA 14 16.385 61.611 61.611 83 1HB ALA 14 1HB ALA 14 14.782 63.263 63.263 84 2HB ALA 14 2HB ALA 14 14.604 61.833 61.833 85 3HB ALA 14 3HB ALA 14 14.177 61.759 61.759 86 H ALA 15 H ALA 15 17.155 61.520 61.520 87 HA ALA 15 HA ALA 15 16.880 58.575 58.575 88 1HB ALA 15 1HB ALA 15 17.134 60.772 60.772 89 2HB ALA 15 2HB ALA 15 17.917 59.254 59.254 90 3HB ALA 15 3HB ALA 15 16.190 59.283 59.283 91 H GLN 16 H GLN 16 19.345 61.086 61.086 92 HA GLN 16 HA GLN 16 21.519 59.185 59.185 93 1HB GLN 16 1HB GLN 16 21.962 61.926 61.926 94 2HB GLN 16 2HB GLN 16 22.962 61.027 61.027 95 1HG GLN 16 1HG GLN 16 20.499 62.655 62.655 96 2HG GLN 16 2HG GLN 16 22.006 62.593 62.593 97 1HE2 GLN 16 1HE2 GLN 16 19.004 60.527 60.527 98 2HE2 GLN 16 2HE2 GLN 16 18.896 61.929 61.929 99 1HN NH2 17 1HN NH2 17 20.098 58.702 58.702 100 2HN NH2 17 2HN NH2 17 20.145 60.392 60.392 Start of MODEL 24 1 1H ACE 0 1H ACE 0 26.602 60.357 60.357 2 2H ACE 0 2H ACE 0 25.197 59.326 59.326 3 3H ACE 0 3H ACE 0 25.462 60.743 60.743 4 H ASP 1 H ASP 1 26.356 62.207 62.207 5 HA ASP 1 HA ASP 1 23.955 63.582 63.582 6 1HB ASP 1 1HB ASP 1 26.282 64.345 64.345 7 2HB ASP 1 2HB ASP 1 26.234 63.207 63.207 8 H LYS 2 H LYS 2 22.224 63.155 63.155 9 HA LYS 2 HA LYS 2 22.301 60.572 60.572 10 1HB LYS 2 1HB LYS 2 20.457 60.667 60.667 11 2HB LYS 2 2HB LYS 2 20.030 62.298 62.298 12 1HG LYS 2 1HG LYS 2 19.476 61.441 61.441 13 2HG LYS 2 2HG LYS 2 19.884 59.807 59.807 14 1HD LYS 2 1HD LYS 2 17.766 59.573 59.573 15 2HD LYS 2 2HD LYS 2 18.092 60.814 60.814 16 1HE LYS 2 1HE LYS 2 16.913 62.385 62.385 17 2HE LYS 2 2HE LYS 2 17.599 61.904 61.904 18 1HZ LYS 2 1HZ LYS 2 16.046 59.804 59.804 19 2HZ LYS 2 2HZ LYS 2 15.143 61.067 61.067 20 3HZ LYS 2 3HZ LYS 2 15.553 61.114 61.114 21 H ASP 3 H ASP 3 22.254 63.986 63.986 22 HA ASP 3 HA ASP 3 21.251 63.681 63.681 23 1HB ASP 3 1HB ASP 3 20.791 65.665 65.665 24 2HB ASP 3 2HB ASP 3 22.267 66.296 66.296 25 H GLY 4 H GLY 4 24.216 64.189 64.189 26 1HA GLY 4 1HA GLY 4 26.399 63.734 63.734 27 2HA GLY 4 2HA GLY 4 25.733 63.791 63.791 28 H ASP 5 H ASP 5 25.075 66.314 66.314 29 HA ASP 5 HA ASP 5 26.633 68.177 68.177 30 1HB ASP 5 1HB ASP 5 25.228 69.889 69.889 31 2HB ASP 5 2HB ASP 5 24.505 69.093 69.093 32 H GLY 6 H GLY 6 26.641 66.663 66.663 33 1HA GLY 6 1HA GLY 6 28.717 66.817 66.817 34 2HA GLY 6 2HA GLY 6 28.816 68.517 68.517 35 H TYR 7 H TYR 7 25.737 68.575 68.575 36 HA TYR 7 HA TYR 7 25.974 68.771 68.771 37 1HB TYR 7 1HB TYR 7 24.516 70.706 70.706 38 2HB TYR 7 2HB TYR 7 25.848 70.981 70.981 39 HD1 TYR 7 HD1 TYR 7 25.505 70.843 70.843 40 HD2 TYR 7 HD2 TYR 7 22.255 70.315 70.315 41 HE1 TYR 7 HE1 TYR 7 23.885 71.130 71.130 42 HE2 TYR 7 HE2 TYR 7 20.634 70.602 70.602 43 HH TYR 7 HH TYR 7 20.640 70.306 70.306 44 H ILE 8 H ILE 8 24.110 68.204 68.204 45 HA ILE 8 HA ILE 8 22.146 66.521 66.521 46 HB ILE 8 HB ILE 8 23.244 66.373 66.373 47 1HG1 ILE 8 1HG1 ILE 8 23.266 63.872 63.872 48 2HG1 ILE 8 2HG1 ILE 8 23.431 64.844 64.844 49 1HG2 ILE 8 1HG2 ILE 8 20.699 66.095 66.095 50 2HG2 ILE 8 2HG2 ILE 8 20.988 64.673 64.673 51 3HG2 ILE 8 3HG2 ILE 8 21.603 64.731 64.731 52 1HD1 ILE 8 1HD1 ILE 8 25.132 65.974 65.974 53 2HD1 ILE 8 2HD1 ILE 8 25.438 64.238 64.238 54 3HD1 ILE 8 3HD1 ILE 8 25.598 65.208 65.208 55 H SER 9 H SER 9 20.099 67.342 67.342 56 HA SER 9 HA SER 9 19.412 69.716 69.716 57 1HB SER 9 1HB SER 9 17.711 68.095 68.095 58 2HB SER 9 2HB SER 9 17.292 69.668 69.668 59 HG SER 9 HG SER 9 19.676 69.181 69.181 60 H ALA 10 H ALA 10 17.347 69.772 69.772 61 HA ALA 10 HA ALA 10 17.286 67.994 67.994 62 1HB ALA 10 1HB ALA 10 15.874 70.173 70.173 63 2HB ALA 10 2HB ALA 10 14.661 69.015 69.015 64 3HB ALA 10 3HB ALA 10 15.257 68.954 68.954 65 H ALA 11 H ALA 11 14.716 67.836 67.836 66 HA ALA 11 HA ALA 11 13.886 65.213 65.213 67 1HB ALA 11 1HB ALA 11 12.717 66.822 66.822 68 2HB ALA 11 2HB ALA 11 13.930 66.444 66.444 69 3HB ALA 11 3HB ALA 11 12.843 65.184 65.184 70 H GLU 12 H GLU 12 16.697 66.336 66.336 71 HA GLU 12 HA GLU 12 17.300 63.849 63.849 72 1HB GLU 12 1HB GLU 12 18.228 66.339 66.339 73 2HB GLU 12 2HB GLU 12 19.471 65.740 65.740 74 1HG GLU 12 1HG GLU 12 20.095 64.002 64.002 75 2HG GLU 12 2HG GLU 12 18.650 64.229 64.229 76 H ALA 13 H ALA 13 18.776 65.425 65.425 77 HA ALA 13 HA ALA 13 20.435 63.337 63.337 78 1HB ALA 13 1HB ALA 13 19.340 65.714 65.714 79 2HB ALA 13 2HB ALA 13 19.159 64.399 64.399 80 3HB ALA 13 3HB ALA 13 20.754 64.799 64.799 81 H ALA 14 H ALA 14 16.975 63.805 63.805 82 HA ALA 14 HA ALA 14 16.443 61.654 61.654 83 1HB ALA 14 1HB ALA 14 14.810 63.372 63.372 84 2HB ALA 14 2HB ALA 14 14.678 62.162 62.162 85 3HB ALA 14 3HB ALA 14 14.207 61.757 61.757 86 H ALA 15 H ALA 15 17.167 61.693 61.693 87 HA ALA 15 HA ALA 15 16.831 58.761 58.761 88 1HB ALA 15 1HB ALA 15 17.343 61.000 61.000 89 2HB ALA 15 2HB ALA 15 17.742 59.347 59.347 90 3HB ALA 15 3HB ALA 15 16.083 59.766 59.766 91 H GLN 16 H GLN 16 19.306 61.183 61.183 92 HA GLN 16 HA GLN 16 21.459 59.243 59.243 93 1HB GLN 16 1HB GLN 16 21.976 61.992 61.992 94 2HB GLN 16 2HB GLN 16 22.936 61.052 61.052 95 1HG GLN 16 1HG GLN 16 20.486 62.714 62.714 96 2HG GLN 16 2HG GLN 16 21.997 62.652 62.652 97 1HE2 GLN 16 1HE2 GLN 16 19.029 60.627 60.627 98 2HE2 GLN 16 2HE2 GLN 16 18.939 62.062 62.062 99 1HN NH2 17 1HN NH2 17 20.974 61.303 61.303 100 2HN NH2 17 2HN NH2 17 22.540 60.693 60.693 Start of MODEL 25 1 1H ACE 0 1H ACE 0 25.293 60.396 60.396 2 2H ACE 0 2H ACE 0 26.537 60.275 60.275 3 3H ACE 0 3H ACE 0 25.198 59.126 59.126 4 H ASP 1 H ASP 1 26.302 61.996 61.996 5 HA ASP 1 HA ASP 1 23.973 63.538 63.538 6 1HB ASP 1 1HB ASP 1 26.369 64.069 64.069 7 2HB ASP 1 2HB ASP 1 26.018 63.096 63.096 8 H LYS 2 H LYS 2 22.082 63.100 63.100 9 HA LYS 2 HA LYS 2 21.770 60.596 60.596 10 1HB LYS 2 1HB LYS 2 20.084 62.118 62.118 11 2HB LYS 2 2HB LYS 2 19.548 62.527 62.527 12 1HG LYS 2 1HG LYS 2 19.970 59.671 59.671 13 2HG LYS 2 2HG LYS 2 18.420 60.497 60.497 14 1HD LYS 2 1HD LYS 2 18.347 60.897 60.897 15 2HD LYS 2 2HD LYS 2 19.935 60.154 60.154 16 1HE LYS 2 1HE LYS 2 19.028 58.095 58.095 17 2HE LYS 2 2HE LYS 2 18.180 58.383 58.383 18 1HZ LYS 2 1HZ LYS 2 16.581 59.743 59.743 19 2HZ LYS 2 2HZ LYS 2 17.269 58.932 58.932 20 3HZ LYS 2 3HZ LYS 2 16.490 58.050 58.050 21 H ASP 3 H ASP 3 21.979 64.040 64.040 22 HA ASP 3 HA ASP 3 21.391 63.514 63.514 23 1HB ASP 3 1HB ASP 3 21.606 65.966 65.966 24 2HB ASP 3 2HB ASP 3 21.838 66.118 66.118 25 H GLY 4 H GLY 4 24.060 63.585 63.585 26 1HA GLY 4 1HA GLY 4 26.369 63.600 63.600 27 2HA GLY 4 2HA GLY 4 25.955 63.175 63.175 28 H ASP 5 H ASP 5 24.962 66.117 66.117 29 HA ASP 5 HA ASP 5 26.286 67.689 67.689 30 1HB ASP 5 1HB ASP 5 24.886 69.552 69.552 31 2HB ASP 5 2HB ASP 5 23.893 68.134 68.134 32 H GLY 6 H GLY 6 26.217 67.313 67.313 33 1HA GLY 6 1HA GLY 6 28.796 67.753 67.753 34 2HA GLY 6 2HA GLY 6 28.273 69.404 69.404 35 H TYR 7 H TYR 7 25.512 68.818 68.818 36 HA TYR 7 HA TYR 7 26.139 68.469 68.469 37 1HB TYR 7 1HB TYR 7 24.567 70.370 70.370 38 2HB TYR 7 2HB TYR 7 26.047 70.861 70.861 39 HD1 TYR 7 HD1 TYR 7 22.432 70.188 70.188 40 HD2 TYR 7 HD2 TYR 7 26.009 71.717 71.717 41 HE1 TYR 7 HE1 TYR 7 21.081 71.151 71.151 42 HE2 TYR 7 HE2 TYR 7 24.658 72.681 72.681 43 HH TYR 7 HH TYR 7 21.594 73.303 73.303 44 H ILE 8 H ILE 8 24.148 68.070 68.070 45 HA ILE 8 HA ILE 8 22.181 66.499 66.499 46 HB ILE 8 HB ILE 8 23.163 66.242 66.242 47 1HG1 ILE 8 1HG1 ILE 8 23.244 63.783 63.783 48 2HG1 ILE 8 2HG1 ILE 8 23.525 64.837 64.837 49 1HG2 ILE 8 1HG2 ILE 8 20.632 65.962 65.962 50 2HG2 ILE 8 2HG2 ILE 8 20.977 64.586 64.586 51 3HG2 ILE 8 3HG2 ILE 8 21.504 64.569 64.569 52 1HD1 ILE 8 1HD1 ILE 8 25.284 66.019 66.019 53 2HD1 ILE 8 2HD1 ILE 8 25.131 64.672 64.672 54 3HD1 ILE 8 3HD1 ILE 8 25.686 64.382 64.382 55 H SER 9 H SER 9 20.109 67.244 67.244 56 HA SER 9 HA SER 9 19.399 69.617 69.617 57 1HB SER 9 1HB SER 9 17.803 68.009 68.009 58 2HB SER 9 2HB SER 9 17.269 69.517 69.517 59 HG SER 9 HG SER 9 19.698 69.214 69.214 60 H ALA 10 H ALA 10 17.197 69.617 69.617 61 HA ALA 10 HA ALA 10 17.116 67.798 67.798 62 1HB ALA 10 1HB ALA 10 15.148 69.657 69.657 63 2HB ALA 10 2HB ALA 10 14.503 68.428 68.428 64 3HB ALA 10 3HB ALA 10 15.715 69.572 69.572 65 H ALA 11 H ALA 11 14.674 67.745 67.745 66 HA ALA 11 HA ALA 11 13.738 65.136 65.136 67 1HB ALA 11 1HB ALA 11 12.900 66.949 66.949 68 2HB ALA 11 2HB ALA 11 14.006 66.162 66.162 69 3HB ALA 11 3HB ALA 11 12.683 65.246 65.246 70 H GLU 12 H GLU 12 16.711 66.199 66.199 71 HA GLU 12 HA GLU 12 17.366 63.716 63.716 72 1HB GLU 12 1HB GLU 12 18.331 66.246 66.246 73 2HB GLU 12 2HB GLU 12 19.532 65.525 65.525 74 1HG GLU 12 1HG GLU 12 20.175 63.927 63.927 75 2HG GLU 12 2HG GLU 12 18.707 64.157 64.157 76 H ALA 13 H ALA 13 18.791 65.297 65.297 77 HA ALA 13 HA ALA 13 20.364 63.235 63.235 78 1HB ALA 13 1HB ALA 13 19.236 65.638 65.638 79 2HB ALA 13 2HB ALA 13 18.943 64.366 64.366 80 3HB ALA 13 3HB ALA 13 20.588 64.712 64.712 81 H ALA 14 H ALA 14 16.880 63.640 63.640 82 HA ALA 14 HA ALA 14 16.234 61.631 61.631 83 1HB ALA 14 1HB ALA 14 14.851 63.043 63.043 84 2HB ALA 14 2HB ALA 14 14.468 61.331 61.331 85 3HB ALA 14 3HB ALA 14 14.155 62.153 62.153 86 H ALA 15 H ALA 15 17.171 61.349 61.349 87 HA ALA 15 HA ALA 15 17.054 58.392 58.392 88 1HB ALA 15 1HB ALA 15 17.363 60.432 60.432 89 2HB ALA 15 2HB ALA 15 18.056 58.835 58.835 90 3HB ALA 15 3HB ALA 15 16.332 59.003 59.003 91 H GLN 16 H GLN 16 19.358 61.025 61.025 92 HA GLN 16 HA GLN 16 21.650 59.200 59.200 93 1HB GLN 16 1HB GLN 16 22.002 62.037 62.037 94 2HB GLN 16 2HB GLN 16 22.969 61.090 61.090 95 1HG GLN 16 1HG GLN 16 20.369 62.525 62.525 96 2HG GLN 16 2HG GLN 16 21.863 62.601 62.601 97 1HE2 GLN 16 1HE2 GLN 16 19.103 60.213 60.213 98 2HE2 GLN 16 2HE2 GLN 16 18.866 61.649 61.649 99 1HN NH2 17 1HN NH2 17 22.974 59.841 59.841 100 2HN NH2 17 2HN NH2 17 23.420 60.500 60.500 Start of MODEL 26 1 1H ACE 0 1H ACE 0 25.113 59.713 59.713 2 2H ACE 0 2H ACE 0 26.127 61.130 61.130 3 3H ACE 0 3H ACE 0 26.512 60.005 60.005 4 H ASP 1 H ASP 1 26.409 62.197 62.197 5 HA ASP 1 HA ASP 1 24.012 63.615 63.615 6 1HB ASP 1 1HB ASP 1 26.467 63.986 63.986 7 2HB ASP 1 2HB ASP 1 25.855 63.101 63.101 8 H LYS 2 H LYS 2 22.227 63.283 63.283 9 HA LYS 2 HA LYS 2 21.563 60.582 60.582 10 1HB LYS 2 1HB LYS 2 19.917 62.406 62.406 11 2HB LYS 2 2HB LYS 2 20.225 63.114 63.114 12 1HG LYS 2 1HG LYS 2 19.755 60.425 60.425 13 2HG LYS 2 2HG LYS 2 18.582 60.806 60.806 14 1HD LYS 2 1HD LYS 2 17.506 62.411 62.411 15 2HD LYS 2 2HD LYS 2 18.941 62.737 62.737 16 1HE LYS 2 1HE LYS 2 18.698 60.640 60.640 17 2HE LYS 2 2HE LYS 2 17.391 60.136 60.136 18 1HZ LYS 2 1HZ LYS 2 17.278 62.551 62.551 19 2HZ LYS 2 2HZ LYS 2 16.644 61.041 61.041 20 3HZ LYS 2 3HZ LYS 2 16.008 61.866 61.866 21 H ASP 3 H ASP 3 22.963 63.280 63.280 22 HA ASP 3 HA ASP 3 22.967 61.569 61.569 23 1HB ASP 3 1HB ASP 3 22.543 64.472 64.472 24 2HB ASP 3 2HB ASP 3 23.558 64.047 64.047 25 H GLY 4 H GLY 4 24.887 64.140 64.140 26 1HA GLY 4 1HA GLY 4 27.257 63.183 63.183 27 2HA GLY 4 2HA GLY 4 27.329 62.902 62.902 28 H ASP 5 H ASP 5 25.998 65.666 65.666 29 HA ASP 5 HA ASP 5 27.778 67.417 67.417 30 1HB ASP 5 1HB ASP 5 25.971 69.105 69.105 31 2HB ASP 5 2HB ASP 5 25.815 68.476 68.476 32 H GLY 6 H GLY 6 27.366 66.168 66.168 33 1HA GLY 6 1HA GLY 6 28.942 66.531 66.531 34 2HA GLY 6 2HA GLY 6 29.392 68.065 68.065 35 H TYR 7 H TYR 7 26.045 67.773 67.773 36 HA TYR 7 HA TYR 7 25.830 69.098 69.098 37 1HB TYR 7 1HB TYR 7 24.561 70.065 70.065 38 2HB TYR 7 2HB TYR 7 24.261 70.746 70.746 39 HD1 TYR 7 HD1 TYR 7 26.865 70.799 70.799 40 HD2 TYR 7 HD2 TYR 7 25.820 71.616 71.616 41 HE1 TYR 7 HE1 TYR 7 28.880 72.225 72.225 42 HE2 TYR 7 HE2 TYR 7 27.835 73.043 73.043 43 HH TYR 7 HH TYR 7 29.892 73.775 73.775 44 H ILE 8 H ILE 8 24.210 68.230 68.230 45 HA ILE 8 HA ILE 8 22.220 66.499 66.499 46 HB ILE 8 HB ILE 8 23.361 66.471 66.471 47 1HG1 ILE 8 1HG1 ILE 8 23.471 63.949 63.949 48 2HG1 ILE 8 2HG1 ILE 8 23.404 64.741 64.741 49 1HG2 ILE 8 1HG2 ILE 8 20.833 66.194 66.194 50 2HG2 ILE 8 2HG2 ILE 8 21.065 64.762 64.762 51 3HG2 ILE 8 3HG2 ILE 8 21.738 64.817 64.817 52 1HD1 ILE 8 1HD1 ILE 8 25.314 65.774 65.774 53 2HD1 ILE 8 2HD1 ILE 8 25.734 64.320 64.320 54 3HD1 ILE 8 3HD1 ILE 8 25.434 65.834 65.834 55 H SER 9 H SER 9 20.163 67.261 67.261 56 HA SER 9 HA SER 9 19.462 69.704 69.704 57 1HB SER 9 1HB SER 9 17.857 67.995 67.995 58 2HB SER 9 2HB SER 9 17.301 69.516 69.516 59 HG SER 9 HG SER 9 19.694 69.186 69.186 60 H ALA 10 H ALA 10 16.909 69.498 69.498 61 HA ALA 10 HA ALA 10 16.999 67.949 67.949 62 1HB ALA 10 1HB ALA 10 15.295 69.896 69.896 63 2HB ALA 10 2HB ALA 10 14.281 68.478 68.478 64 3HB ALA 10 3HB ALA 10 15.183 69.188 69.188 65 H ALA 11 H ALA 11 14.497 67.498 67.498 66 HA ALA 11 HA ALA 11 13.849 64.851 64.851 67 1HB ALA 11 1HB ALA 11 13.487 66.594 66.594 68 2HB ALA 11 2HB ALA 11 13.586 64.886 64.886 69 3HB ALA 11 3HB ALA 11 12.365 65.439 65.439 70 H GLU 12 H GLU 12 16.636 66.108 66.108 71 HA GLU 12 HA GLU 12 17.497 63.626 63.626 72 1HB GLU 12 1HB GLU 12 18.251 66.198 66.198 73 2HB GLU 12 2HB GLU 12 19.499 65.670 65.670 74 1HG GLU 12 1HG GLU 12 20.280 63.994 63.994 75 2HG GLU 12 2HG GLU 12 18.829 64.090 64.090 76 H ALA 13 H ALA 13 18.773 65.442 65.442 77 HA ALA 13 HA ALA 13 20.487 63.508 63.508 78 1HB ALA 13 1HB ALA 13 19.040 65.824 65.824 79 2HB ALA 13 2HB ALA 13 19.217 64.560 64.560 80 3HB ALA 13 3HB ALA 13 20.645 65.231 65.231 81 H ALA 14 H ALA 14 16.988 63.807 63.807 82 HA ALA 14 HA ALA 14 16.476 61.756 61.756 83 1HB ALA 14 1HB ALA 14 14.987 62.753 62.753 84 2HB ALA 14 2HB ALA 14 14.385 61.347 61.347 85 3HB ALA 14 3HB ALA 14 14.554 62.897 62.897 86 H ALA 15 H ALA 15 17.365 61.581 61.581 87 HA ALA 15 HA ALA 15 17.175 58.628 58.628 88 1HB ALA 15 1HB ALA 15 17.718 60.720 60.720 89 2HB ALA 15 2HB ALA 15 18.125 59.031 59.031 90 3HB ALA 15 3HB ALA 15 16.455 59.489 59.489 91 H GLN 16 H GLN 16 19.538 61.198 61.198 92 HA GLN 16 HA GLN 16 21.793 59.336 59.336 93 1HB GLN 16 1HB GLN 16 22.197 62.113 62.113 94 2HB GLN 16 2HB GLN 16 23.162 61.202 61.202 95 1HG GLN 16 1HG GLN 16 20.614 62.738 62.738 96 2HG GLN 16 2HG GLN 16 22.130 62.822 62.822 97 1HE2 GLN 16 1HE2 GLN 16 19.410 60.707 60.707 98 2HE2 GLN 16 2HE2 GLN 16 19.251 62.167 62.167 99 1HN NH2 17 1HN NH2 17 22.121 57.948 57.948 100 2HN NH2 17 2HN NH2 17 22.755 58.715 58.715 Start of MODEL 27 1 1H ACE 0 1H ACE 0 26.781 60.538 60.538 2 2H ACE 0 2H ACE 0 25.352 59.741 59.741 3 3H ACE 0 3H ACE 0 25.877 61.291 61.291 4 H ASP 1 H ASP 1 26.473 62.398 62.398 5 HA ASP 1 HA ASP 1 24.022 63.667 63.667 6 1HB ASP 1 1HB ASP 1 26.479 64.146 64.146 7 2HB ASP 1 2HB ASP 1 25.993 63.136 63.136 8 H LYS 2 H LYS 2 22.237 63.066 63.066 9 HA LYS 2 HA LYS 2 21.919 60.304 60.304 10 1HB LYS 2 1HB LYS 2 20.116 62.025 62.025 11 2HB LYS 2 2HB LYS 2 20.117 62.524 62.524 12 1HG LYS 2 1HG LYS 2 20.038 59.623 59.623 13 2HG LYS 2 2HG LYS 2 18.678 60.390 60.390 14 1HD LYS 2 1HD LYS 2 18.579 61.822 61.822 15 2HD LYS 2 2HD LYS 2 19.391 60.405 60.405 16 1HE LYS 2 1HE LYS 2 17.390 59.385 59.385 17 2HE LYS 2 2HE LYS 2 17.321 59.407 59.407 18 1HZ LYS 2 1HZ LYS 2 16.633 61.923 61.923 19 2HZ LYS 2 2HZ LYS 2 15.971 61.093 61.093 20 3HZ LYS 2 3HZ LYS 2 15.519 60.666 60.666 21 H ASP 3 H ASP 3 22.145 63.322 63.322 22 HA ASP 3 HA ASP 3 22.560 61.646 61.646 23 1HB ASP 3 1HB ASP 3 22.199 64.647 64.647 24 2HB ASP 3 2HB ASP 3 21.955 63.560 63.560 25 H GLY 4 H GLY 4 24.363 63.227 63.227 26 1HA GLY 4 1HA GLY 4 26.662 63.713 63.713 27 2HA GLY 4 2HA GLY 4 26.822 62.914 62.914 28 H ASP 5 H ASP 5 25.036 65.825 65.825 29 HA ASP 5 HA ASP 5 26.138 67.236 67.236 30 1HB ASP 5 1HB ASP 5 24.367 68.852 68.852 31 2HB ASP 5 2HB ASP 5 23.662 67.238 67.238 32 H GLY 6 H GLY 6 26.178 67.309 67.309 33 1HA GLY 6 1HA GLY 6 28.602 68.551 68.551 34 2HA GLY 6 2HA GLY 6 27.511 69.913 69.913 35 H TYR 7 H TYR 7 25.214 68.988 68.988 36 HA TYR 7 HA TYR 7 26.145 68.363 68.363 37 1HB TYR 7 1HB TYR 7 24.595 70.812 70.812 38 2HB TYR 7 2HB TYR 7 24.551 70.212 70.212 39 HD1 TYR 7 HD1 TYR 7 26.763 69.905 69.905 40 HD2 TYR 7 HD2 TYR 7 26.428 72.098 72.098 41 HE1 TYR 7 HE1 TYR 7 28.930 71.018 71.018 42 HE2 TYR 7 HE2 TYR 7 28.595 73.210 73.210 43 HH TYR 7 HH TYR 7 30.615 72.818 72.818 44 H ILE 8 H ILE 8 24.072 68.152 68.152 45 HA ILE 8 HA ILE 8 22.080 66.551 66.551 46 HB ILE 8 HB ILE 8 22.980 66.397 66.397 47 1HG1 ILE 8 1HG1 ILE 8 23.279 63.941 63.941 48 2HG1 ILE 8 2HG1 ILE 8 23.313 64.768 64.768 49 1HG2 ILE 8 1HG2 ILE 8 20.403 66.011 66.011 50 2HG2 ILE 8 2HG2 ILE 8 21.041 64.443 64.443 51 3HG2 ILE 8 3HG2 ILE 8 21.220 64.989 64.989 52 1HD1 ILE 8 1HD1 ILE 8 24.973 66.019 66.019 53 2HD1 ILE 8 2HD1 ILE 8 25.512 64.421 64.421 54 3HD1 ILE 8 3HD1 ILE 8 25.345 65.717 65.717 55 H SER 9 H SER 9 20.000 67.281 67.281 56 HA SER 9 HA SER 9 19.364 69.758 69.758 57 1HB SER 9 1HB SER 9 17.690 68.137 68.137 58 2HB SER 9 2HB SER 9 17.271 69.725 69.725 59 HG SER 9 HG SER 9 19.558 70.189 70.189 60 H ALA 10 H ALA 10 16.802 69.641 69.641 61 HA ALA 10 HA ALA 10 16.774 68.028 68.028 62 1HB ALA 10 1HB ALA 10 15.443 70.158 70.158 63 2HB ALA 10 2HB ALA 10 14.344 69.187 69.187 64 3HB ALA 10 3HB ALA 10 14.536 68.839 68.839 65 H ALA 11 H ALA 11 14.376 67.794 67.794 66 HA ALA 11 HA ALA 11 13.544 65.163 65.163 67 1HB ALA 11 1HB ALA 11 13.244 67.033 67.033 68 2HB ALA 11 2HB ALA 11 13.366 65.370 65.370 69 3HB ALA 11 3HB ALA 11 12.115 65.813 65.813 70 H GLU 12 H GLU 12 16.460 66.297 66.297 71 HA GLU 12 HA GLU 12 17.154 63.828 63.828 72 1HB GLU 12 1HB GLU 12 18.079 66.323 66.323 73 2HB GLU 12 2HB GLU 12 19.243 65.738 65.738 74 1HG GLU 12 1HG GLU 12 20.000 64.003 64.003 75 2HG GLU 12 2HG GLU 12 18.630 64.215 64.215 76 H ALA 13 H ALA 13 18.544 65.420 65.420 77 HA ALA 13 HA ALA 13 20.158 63.398 63.398 78 1HB ALA 13 1HB ALA 13 18.755 65.671 65.671 79 2HB ALA 13 2HB ALA 13 18.745 64.325 64.325 80 3HB ALA 13 3HB ALA 13 20.276 64.945 64.945 81 H ALA 14 H ALA 14 16.665 63.659 63.659 82 HA ALA 14 HA ALA 14 16.025 61.560 61.560 83 1HB ALA 14 1HB ALA 14 14.703 62.760 62.760 84 2HB ALA 14 2HB ALA 14 14.087 61.207 61.207 85 3HB ALA 14 3HB ALA 14 14.100 62.599 62.599 86 H ALA 15 H ALA 15 16.983 61.460 61.460 87 HA ALA 15 HA ALA 15 16.889 58.501 58.501 88 1HB ALA 15 1HB ALA 15 17.177 60.636 60.636 89 2HB ALA 15 2HB ALA 15 17.946 59.085 59.085 90 3HB ALA 15 3HB ALA 15 16.210 59.162 59.162 91 H GLN 16 H GLN 16 19.102 61.064 61.064 92 HA GLN 16 HA GLN 16 21.464 59.364 59.364 93 1HB GLN 16 1HB GLN 16 21.609 62.103 62.103 94 2HB GLN 16 2HB GLN 16 22.764 61.305 61.305 95 1HG GLN 16 1HG GLN 16 20.194 62.695 62.695 96 2HG GLN 16 2HG GLN 16 21.781 62.861 62.861 97 1HE2 GLN 16 1HE2 GLN 16 18.766 61.610 61.610 98 2HE2 GLN 16 2HE2 GLN 16 19.188 60.371 60.371 99 1HN NH2 17 1HN NH2 17 22.726 60.048 60.048 100 2HN NH2 17 2HN NH2 17 21.824 61.418 61.418 Start of MODEL 28 1 1H ACE 0 1H ACE 0 26.240 59.752 59.752 2 2H ACE 0 2H ACE 0 25.404 60.543 60.543 3 3H ACE 0 3H ACE 0 26.819 61.303 61.303 4 H ASP 1 H ASP 1 26.565 62.433 62.433 5 HA ASP 1 HA ASP 1 24.092 63.676 63.676 6 1HB ASP 1 1HB ASP 1 26.540 64.187 64.187 7 2HB ASP 1 2HB ASP 1 26.006 63.241 63.241 8 H LYS 2 H LYS 2 22.408 63.260 63.260 9 HA LYS 2 HA LYS 2 21.979 60.469 60.469 10 1HB LYS 2 1HB LYS 2 20.118 61.956 61.956 11 2HB LYS 2 2HB LYS 2 20.390 62.938 62.938 12 1HG LYS 2 1HG LYS 2 19.561 61.319 61.319 13 2HG LYS 2 2HG LYS 2 19.989 59.993 59.993 14 1HD LYS 2 1HD LYS 2 17.962 60.040 60.040 15 2HD LYS 2 2HD LYS 2 18.067 61.781 61.781 16 1HE LYS 2 1HE LYS 2 17.686 61.512 61.512 17 2HE LYS 2 2HE LYS 2 16.603 60.318 60.318 18 1HZ LYS 2 1HZ LYS 2 15.710 62.041 62.041 19 2HZ LYS 2 2HZ LYS 2 16.751 63.189 63.189 20 3HZ LYS 2 3HZ LYS 2 15.533 62.472 62.472 21 H ASP 3 H ASP 3 22.817 63.416 63.416 22 HA ASP 3 HA ASP 3 22.990 61.784 61.784 23 1HB ASP 3 1HB ASP 3 22.184 64.502 64.502 24 2HB ASP 3 2HB ASP 3 23.516 64.494 64.494 25 H GLY 4 H GLY 4 24.831 64.508 64.508 26 1HA GLY 4 1HA GLY 4 27.250 63.562 63.562 27 2HA GLY 4 2HA GLY 4 27.293 63.346 63.346 28 H ASP 5 H ASP 5 25.846 66.019 66.019 29 HA ASP 5 HA ASP 5 27.516 67.882 67.882 30 1HB ASP 5 1HB ASP 5 25.916 69.601 69.601 31 2HB ASP 5 2HB ASP 5 25.020 68.189 68.189 32 H GLY 6 H GLY 6 27.155 66.616 66.616 33 1HA GLY 6 1HA GLY 6 28.986 66.902 66.902 34 2HA GLY 6 2HA GLY 6 29.256 68.515 68.515 35 H TYR 7 H TYR 7 25.960 68.045 68.045 36 HA TYR 7 HA TYR 7 25.835 69.024 69.024 37 1HB TYR 7 1HB TYR 7 24.442 70.338 70.338 38 2HB TYR 7 2HB TYR 7 24.283 70.814 70.814 39 HD1 TYR 7 HD1 TYR 7 26.568 71.277 71.277 40 HD2 TYR 7 HD2 TYR 7 26.057 71.396 71.396 41 HE1 TYR 7 HE1 TYR 7 28.598 72.687 72.687 42 HE2 TYR 7 HE2 TYR 7 28.089 72.805 72.805 43 HH TYR 7 HH TYR 7 30.350 73.040 73.040 44 H ILE 8 H ILE 8 24.071 68.264 68.264 45 HA ILE 8 HA ILE 8 22.145 66.575 66.575 46 HB ILE 8 HB ILE 8 23.312 66.334 66.334 47 1HG1 ILE 8 1HG1 ILE 8 23.385 63.896 63.896 48 2HG1 ILE 8 2HG1 ILE 8 23.050 64.637 64.637 49 1HG2 ILE 8 1HG2 ILE 8 20.757 65.067 65.067 50 2HG2 ILE 8 2HG2 ILE 8 21.622 64.521 64.521 51 3HG2 ILE 8 3HG2 ILE 8 20.913 66.135 66.135 52 1HD1 ILE 8 1HD1 ILE 8 25.091 66.190 66.190 53 2HD1 ILE 8 2HD1 ILE 8 25.551 64.501 64.501 54 3HD1 ILE 8 3HD1 ILE 8 25.237 65.129 65.129 55 H SER 9 H SER 9 20.086 67.358 67.358 56 HA SER 9 HA SER 9 19.380 69.694 69.694 57 1HB SER 9 1HB SER 9 17.656 68.126 68.126 58 2HB SER 9 2HB SER 9 17.301 69.718 69.718 59 HG SER 9 HG SER 9 18.759 69.081 69.081 60 H ALA 10 H ALA 10 17.389 69.719 69.719 61 HA ALA 10 HA ALA 10 17.298 67.824 67.824 62 1HB ALA 10 1HB ALA 10 15.543 69.929 69.929 63 2HB ALA 10 2HB ALA 10 14.610 68.568 68.568 64 3HB ALA 10 3HB ALA 10 15.803 69.364 69.364 65 H ALA 11 H ALA 11 14.716 67.893 67.893 66 HA ALA 11 HA ALA 11 13.765 65.288 65.288 67 1HB ALA 11 1HB ALA 11 13.519 67.292 67.292 68 2HB ALA 11 2HB ALA 11 13.559 65.667 65.667 69 3HB ALA 11 3HB ALA 11 12.346 66.086 66.086 70 H GLU 12 H GLU 12 16.621 66.373 66.373 71 HA GLU 12 HA GLU 12 17.174 63.903 63.903 72 1HB GLU 12 1HB GLU 12 18.159 66.351 66.351 73 2HB GLU 12 2HB GLU 12 19.353 65.760 65.760 74 1HG GLU 12 1HG GLU 12 20.043 64.011 64.011 75 2HG GLU 12 2HG GLU 12 18.639 64.226 64.226 76 H ALA 13 H ALA 13 18.588 65.358 65.358 77 HA ALA 13 HA ALA 13 20.280 63.328 63.328 78 1HB ALA 13 1HB ALA 13 19.155 65.594 65.594 79 2HB ALA 13 2HB ALA 13 18.619 64.272 64.272 80 3HB ALA 13 3HB ALA 13 20.341 64.524 64.524 81 H ALA 14 H ALA 14 16.777 63.474 63.474 82 HA ALA 14 HA ALA 14 16.198 61.307 61.307 83 1HB ALA 14 1HB ALA 14 14.652 62.849 62.849 84 2HB ALA 14 2HB ALA 14 14.727 61.433 61.433 85 3HB ALA 14 3HB ALA 14 14.091 61.284 61.284 86 H ALA 15 H ALA 15 17.272 61.307 61.307 87 HA ALA 15 HA ALA 15 17.347 58.346 58.346 88 1HB ALA 15 1HB ALA 15 17.647 60.534 60.534 89 2HB ALA 15 2HB ALA 15 18.397 58.974 58.974 90 3HB ALA 15 3HB ALA 15 16.656 59.077 59.077 91 H GLN 16 H GLN 16 19.414 61.064 61.064 92 HA GLN 16 HA GLN 16 21.876 59.502 59.502 93 1HB GLN 16 1HB GLN 16 21.868 62.227 62.227 94 2HB GLN 16 2HB GLN 16 23.039 61.516 61.516 95 1HG GLN 16 1HG GLN 16 20.384 62.785 62.785 96 2HG GLN 16 2HG GLN 16 21.942 63.036 63.036 97 1HE2 GLN 16 1HE2 GLN 16 19.465 60.619 60.619 98 2HE2 GLN 16 2HE2 GLN 16 19.055 61.933 61.933 99 1HN NH2 17 1HN NH2 17 23.241 60.955 60.955 100 2HN NH2 17 2HN NH2 17 23.010 59.733 59.733 Start of MODEL 29 1 1H ACE 0 1H ACE 0 25.998 60.938 60.938 2 2H ACE 0 2H ACE 0 26.625 60.016 60.016 3 3H ACE 0 3H ACE 0 25.165 59.477 59.477 4 H ASP 1 H ASP 1 26.445 62.222 62.222 5 HA ASP 1 HA ASP 1 24.013 63.555 63.555 6 1HB ASP 1 1HB ASP 1 26.424 64.205 64.205 7 2HB ASP 1 2HB ASP 1 26.129 63.217 63.217 8 H LYS 2 H LYS 2 22.294 63.172 63.172 9 HA LYS 2 HA LYS 2 21.955 60.475 60.475 10 1HB LYS 2 1HB LYS 2 20.173 62.237 62.237 11 2HB LYS 2 2HB LYS 2 20.177 62.730 62.730 12 1HG LYS 2 1HG LYS 2 19.902 60.210 60.210 13 2HG LYS 2 2HG LYS 2 19.445 60.049 60.049 14 1HD LYS 2 1HD LYS 2 18.013 62.278 62.278 15 2HD LYS 2 2HD LYS 2 17.865 61.028 61.028 16 1HE LYS 2 1HE LYS 2 17.521 59.581 59.581 17 2HE LYS 2 2HE LYS 2 16.749 61.112 61.112 18 1HZ LYS 2 1HZ LYS 2 16.156 60.063 60.063 19 2HZ LYS 2 2HZ LYS 2 15.534 59.165 59.165 20 3HZ LYS 2 3HZ LYS 2 15.131 60.807 60.807 21 H ASP 3 H ASP 3 22.523 63.638 63.638 22 HA ASP 3 HA ASP 3 22.673 62.289 62.289 23 1HB ASP 3 1HB ASP 3 23.065 64.735 64.735 24 2HB ASP 3 2HB ASP 3 21.462 64.308 64.308 25 H GLY 4 H GLY 4 24.711 64.219 64.219 26 1HA GLY 4 1HA GLY 4 27.076 63.453 63.453 27 2HA GLY 4 2HA GLY 4 27.076 63.163 63.163 28 H ASP 5 H ASP 5 25.661 65.972 65.972 29 HA ASP 5 HA ASP 5 27.421 67.707 67.707 30 1HB ASP 5 1HB ASP 5 25.869 69.488 69.488 31 2HB ASP 5 2HB ASP 5 24.920 68.070 68.070 32 H GLY 6 H GLY 6 27.021 66.613 66.613 33 1HA GLY 6 1HA GLY 6 28.972 66.917 66.917 34 2HA GLY 6 2HA GLY 6 29.143 68.544 68.544 35 H TYR 7 H TYR 7 25.920 68.244 68.244 36 HA TYR 7 HA TYR 7 25.847 69.047 69.047 37 1HB TYR 7 1HB TYR 7 24.700 70.450 70.450 38 2HB TYR 7 2HB TYR 7 23.973 70.660 70.660 39 HD1 TYR 7 HD1 TYR 7 27.060 71.120 71.120 40 HD2 TYR 7 HD2 TYR 7 25.080 71.910 71.910 41 HE1 TYR 7 HE1 TYR 7 28.826 72.758 72.758 42 HE2 TYR 7 HE2 TYR 7 26.845 73.549 73.549 43 HH TYR 7 HH TYR 7 29.239 73.974 73.974 44 H ILE 8 H ILE 8 24.105 68.266 68.266 45 HA ILE 8 HA ILE 8 22.196 66.527 66.527 46 HB ILE 8 HB ILE 8 23.389 66.357 66.357 47 1HG1 ILE 8 1HG1 ILE 8 23.400 63.875 63.875 48 2HG1 ILE 8 2HG1 ILE 8 23.204 64.680 64.680 49 1HG2 ILE 8 1HG2 ILE 8 20.935 66.162 66.162 50 2HG2 ILE 8 2HG2 ILE 8 20.899 64.919 64.919 51 3HG2 ILE 8 3HG2 ILE 8 21.739 64.617 64.617 52 1HD1 ILE 8 1HD1 ILE 8 25.223 66.020 66.020 53 2HD1 ILE 8 2HD1 ILE 8 25.613 64.311 64.311 54 3HD1 ILE 8 3HD1 ILE 8 25.364 65.318 65.318 55 H SER 9 H SER 9 20.137 67.328 67.328 56 HA SER 9 HA SER 9 19.428 69.685 69.685 57 1HB SER 9 1HB SER 9 17.756 68.059 68.059 58 2HB SER 9 2HB SER 9 17.301 69.613 69.613 59 HG SER 9 HG SER 9 18.409 69.490 69.490 60 H ALA 10 H ALA 10 17.159 69.670 69.670 61 HA ALA 10 HA ALA 10 17.143 67.932 67.932 62 1HB ALA 10 1HB ALA 10 15.712 70.116 70.116 63 2HB ALA 10 2HB ALA 10 14.505 68.884 68.884 64 3HB ALA 10 3HB ALA 10 15.192 68.994 68.994 65 H ALA 11 H ALA 11 14.665 67.787 67.787 66 HA ALA 11 HA ALA 11 13.786 65.168 65.168 67 1HB ALA 11 1HB ALA 11 12.675 66.808 66.808 68 2HB ALA 11 2HB ALA 11 13.906 66.400 66.400 69 3HB ALA 11 3HB ALA 11 12.783 65.164 65.164 70 H GLU 12 H GLU 12 16.692 66.265 66.265 71 HA GLU 12 HA GLU 12 17.318 63.792 63.792 72 1HB GLU 12 1HB GLU 12 18.219 66.288 66.288 73 2HB GLU 12 2HB GLU 12 19.437 65.716 65.716 74 1HG GLU 12 1HG GLU 12 20.160 64.003 64.003 75 2HG GLU 12 2HG GLU 12 18.728 64.163 64.163 76 H ALA 13 H ALA 13 18.708 65.386 65.386 77 HA ALA 13 HA ALA 13 20.419 63.387 63.387 78 1HB ALA 13 1HB ALA 13 19.464 65.731 65.731 79 2HB ALA 13 2HB ALA 13 18.748 64.533 64.533 80 3HB ALA 13 3HB ALA 13 20.498 64.595 64.595 81 H ALA 14 H ALA 14 16.924 63.592 63.592 82 HA ALA 14 HA ALA 14 16.414 61.457 61.457 83 1HB ALA 14 1HB ALA 14 14.864 63.025 63.025 84 2HB ALA 14 2HB ALA 14 14.688 61.420 61.420 85 3HB ALA 14 3HB ALA 14 14.259 61.686 61.686 86 H ALA 15 H ALA 15 17.313 61.416 61.416 87 HA ALA 15 HA ALA 15 17.224 58.459 58.459 88 1HB ALA 15 1HB ALA 15 16.978 60.535 60.535 89 2HB ALA 15 2HB ALA 15 18.398 59.577 59.577 90 3HB ALA 15 3HB ALA 15 16.826 58.795 58.795 91 H GLN 16 H GLN 16 19.531 61.117 61.117 92 HA GLN 16 HA GLN 16 21.839 59.403 59.403 93 1HB GLN 16 1HB GLN 16 22.114 62.050 62.050 94 2HB GLN 16 2HB GLN 16 23.120 61.332 61.332 95 1HG GLN 16 1HG GLN 16 20.507 62.796 62.796 96 2HG GLN 16 2HG GLN 16 22.005 63.023 63.023 97 1HE2 GLN 16 1HE2 GLN 16 19.338 61.039 61.039 98 2HE2 GLN 16 2HE2 GLN 16 19.169 62.417 62.417 99 1HN NH2 17 1HN NH2 17 21.498 58.162 58.162 100 2HN NH2 17 2HN NH2 17 20.457 58.142 58.142 Start of MODEL 30 1 1H ACE 0 1H ACE 0 25.195 59.801 59.801 2 2H ACE 0 2H ACE 0 26.639 60.659 60.659 3 3H ACE 0 3H ACE 0 26.070 59.245 59.245 4 H ASP 1 H ASP 1 26.443 62.172 62.172 5 HA ASP 1 HA ASP 1 23.957 63.454 63.454 6 1HB ASP 1 1HB ASP 1 26.098 64.553 64.553 7 2HB ASP 1 2HB ASP 1 26.396 63.431 63.431 8 H LYS 2 H LYS 2 22.311 63.176 63.176 9 HA LYS 2 HA LYS 2 22.532 60.750 60.750 10 1HB LYS 2 1HB LYS 2 20.657 60.736 60.736 11 2HB LYS 2 2HB LYS 2 20.102 62.293 62.293 12 1HG LYS 2 1HG LYS 2 19.232 61.380 61.380 13 2HG LYS 2 2HG LYS 2 20.488 60.146 60.146 14 1HD LYS 2 1HD LYS 2 19.280 59.299 59.299 15 2HD LYS 2 2HD LYS 2 17.903 60.095 60.095 16 1HE LYS 2 1HE LYS 2 19.611 57.883 57.883 17 2HE LYS 2 2HE LYS 2 17.901 57.803 57.803 18 1HZ LYS 2 1HZ LYS 2 18.310 59.968 59.968 19 2HZ LYS 2 2HZ LYS 2 19.027 58.589 58.589 20 3HZ LYS 2 3HZ LYS 2 17.386 58.566 58.566 21 H ASP 3 H ASP 3 22.699 64.111 64.111 22 HA ASP 3 HA ASP 3 21.533 64.209 64.209 23 1HB ASP 3 1HB ASP 3 21.183 66.017 66.017 24 2HB ASP 3 2HB ASP 3 22.826 66.524 66.524 25 H GLY 4 H GLY 4 24.524 63.655 63.655 26 1HA GLY 4 1HA GLY 4 26.629 63.296 63.296 27 2HA GLY 4 2HA GLY 4 25.894 63.650 63.650 28 H ASP 5 H ASP 5 25.625 65.875 65.875 29 HA ASP 5 HA ASP 5 27.445 67.740 67.740 30 1HB ASP 5 1HB ASP 5 26.104 69.572 69.572 31 2HB ASP 5 2HB ASP 5 24.993 68.377 68.377 32 H GLY 6 H GLY 6 26.603 66.327 66.327 33 1HA GLY 6 1HA GLY 6 28.538 66.014 66.014 34 2HA GLY 6 2HA GLY 6 29.010 67.668 67.668 35 H TYR 7 H TYR 7 26.134 68.536 68.536 36 HA TYR 7 HA TYR 7 25.939 68.820 68.820 37 1HB TYR 7 1HB TYR 7 25.897 70.936 70.936 38 2HB TYR 7 2HB TYR 7 24.846 70.369 70.369 39 HD1 TYR 7 HD1 TYR 7 24.979 71.092 71.092 40 HD2 TYR 7 HD2 TYR 7 22.486 70.434 70.434 41 HE1 TYR 7 HE1 TYR 7 22.990 71.796 71.796 42 HE2 TYR 7 HE2 TYR 7 20.495 71.140 71.140 43 HH TYR 7 HH TYR 7 19.729 71.759 71.759 44 H ILE 8 H ILE 8 24.169 68.092 68.092 45 HA ILE 8 HA ILE 8 22.171 66.475 66.475 46 HB ILE 8 HB ILE 8 23.212 66.305 66.305 47 1HG1 ILE 8 1HG1 ILE 8 23.185 63.807 63.807 48 2HG1 ILE 8 2HG1 ILE 8 23.607 64.890 64.890 49 1HG2 ILE 8 1HG2 ILE 8 20.648 66.024 66.024 50 2HG2 ILE 8 2HG2 ILE 8 21.035 64.552 64.552 51 3HG2 ILE 8 3HG2 ILE 8 21.538 64.725 64.725 52 1HD1 ILE 8 1HD1 ILE 8 25.335 65.929 65.929 53 2HD1 ILE 8 2HD1 ILE 8 25.028 64.589 64.589 54 3HD1 ILE 8 3HD1 ILE 8 25.677 64.275 64.275 55 H SER 9 H SER 9 20.137 67.346 67.346 56 HA SER 9 HA SER 9 19.524 69.750 69.750 57 1HB SER 9 1HB SER 9 17.739 68.117 68.117 58 2HB SER 9 2HB SER 9 17.368 69.712 69.712 59 HG SER 9 HG SER 9 19.787 69.335 69.335 60 H ALA 10 H ALA 10 17.238 69.774 69.774 61 HA ALA 10 HA ALA 10 17.294 68.071 68.071 62 1HB ALA 10 1HB ALA 10 15.887 70.262 70.262 63 2HB ALA 10 2HB ALA 10 14.654 69.080 69.080 64 3HB ALA 10 3HB ALA 10 15.318 69.099 69.099 65 H ALA 11 H ALA 11 14.796 67.912 67.912 66 HA ALA 11 HA ALA 11 13.903 65.301 65.301 67 1HB ALA 11 1HB ALA 11 13.028 67.165 67.165 68 2HB ALA 11 2HB ALA 11 13.852 66.095 66.095 69 3HB ALA 11 3HB ALA 11 12.553 65.470 65.470 70 H GLU 12 H GLU 12 16.768 66.356 66.356 71 HA GLU 12 HA GLU 12 17.288 63.894 63.894 72 1HB GLU 12 1HB GLU 12 18.274 66.360 66.360 73 2HB GLU 12 2HB GLU 12 19.498 65.723 65.723 74 1HG GLU 12 1HG GLU 12 20.111 64.003 64.003 75 2HG GLU 12 2HG GLU 12 18.664 64.247 64.247 76 H ALA 13 H ALA 13 18.833 65.367 65.367 77 HA ALA 13 HA ALA 13 20.462 63.248 63.248 78 1HB ALA 13 1HB ALA 13 20.084 65.559 65.559 79 2HB ALA 13 2HB ALA 13 18.803 64.746 64.746 80 3HB ALA 13 3HB ALA 13 20.470 64.188 64.188 81 H ALA 14 H ALA 14 17.003 63.679 63.679 82 HA ALA 14 HA ALA 14 16.467 61.503 61.503 83 1HB ALA 14 1HB ALA 14 14.869 63.241 63.241 84 2HB ALA 14 2HB ALA 14 14.678 61.880 61.880 85 3HB ALA 14 3HB ALA 14 14.255 61.699 61.699 86 H ALA 15 H ALA 15 17.246 61.578 61.578 87 HA ALA 15 HA ALA 15 16.924 58.646 58.646 88 1HB ALA 15 1HB ALA 15 17.447 60.904 60.904 89 2HB ALA 15 2HB ALA 15 17.861 59.256 59.256 90 3HB ALA 15 3HB ALA 15 16.196 59.663 59.663 91 H GLN 16 H GLN 16 19.394 61.085 61.085 92 HA GLN 16 HA GLN 16 21.562 59.173 59.173 93 1HB GLN 16 1HB GLN 16 22.116 61.858 61.858 94 2HB GLN 16 2HB GLN 16 22.988 60.994 60.994 95 1HG GLN 16 1HG GLN 16 20.456 62.612 62.612 96 2HG GLN 16 2HG GLN 16 21.945 62.764 62.764 97 1HE2 GLN 16 1HE2 GLN 16 19.139 60.787 60.787 98 2HE2 GLN 16 2HE2 GLN 16 19.001 62.153 62.153 99 1HN NH2 17 1HN NH2 17 19.662 59.880 59.880 100 2HN NH2 17 2HN NH2 17 20.612 58.837 58.837
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