NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
1636 | 1as5 | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H HIS 1 2H HIS 1 9.132 5.448 4.544 2 2H HIS 1 1H HIS 1 7.480 5.455 4.554 3 3H HIS 1 3H HIS 1 8.311 4.940 5.885 4 HA HIS 1 HA HIS 1 9.256 3.093 4.677 5 1HB HIS 1 2HB HIS 1 6.187 3.158 4.237 6 2HB HIS 1 1HB HIS 1 6.947 1.692 4.671 7 HD1 HIS 1 HD1 HIS 1 4.704 1.711 6.184 8 HD2 HIS 1 HD2 HIS 1 8.195 3.807 7.499 9 HE1 HIS 1 HE1 HIS 1 4.620 2.073 8.744 10 HE2 HIS 1 HE2 HIS 1 6.701 3.303 9.638 11 HA HYP 2 HA PRO 2 9.352 3.109 0.077 12 1HB HYP 2 1HB PRO 2 7.142 1.336 -0.809 13 2HB HYP 2 2HB PRO 2 8.851 1.104 -1.054 14 1HD HYP 2 1HD PRO 2 6.815 1.119 2.358 15 2HD HYP 2 2HD PRO 2 8.489 0.799 2.956 16 HOD HYP 2 HG2 PRO 2 10.143 0.718 1.077 17 HG HYP 2 HG PRO 2 7.601 -0.478 0.741 18 HA HYP 3 HA PRO 3 5.250 4.997 -2.186 19 1HB HYP 3 1HB PRO 3 5.739 2.457 -3.711 20 2HB HYP 3 2HB PRO 3 5.058 3.964 -4.309 21 1HD HYP 3 1HD PRO 3 8.293 2.595 -2.830 22 2HD HYP 3 2HD PRO 3 8.928 4.236 -2.364 23 HOD HYP 3 HG2 PRO 3 8.233 5.805 -4.239 24 HG HYP 3 HG PRO 3 7.857 3.785 -5.078 25 H CYS 4 H CYS 4 3.057 4.310 -2.107 26 HA CYS 4 HA CYS 4 1.910 2.221 -0.458 27 1HB CYS 4 2HB CYS 4 0.668 4.214 -1.607 28 2HB CYS 4 1HB CYS 4 0.478 3.050 -3.038 29 H CYS 5 H CYS 5 2.680 1.914 -3.801 30 HA CYS 5 HA CYS 5 1.412 -0.966 -4.064 31 1HB CYS 5 1HB CYS 5 1.087 1.366 -5.598 32 2HB CYS 5 2HB CYS 5 2.505 0.550 -6.467 33 H LEU 6 H LEU 6 4.267 -0.170 -3.828 34 HA LEU 6 HA LEU 6 5.624 -2.008 -5.696 35 1HB LEU 6 2HB LEU 6 6.462 0.215 -4.980 36 2HB LEU 6 1HB LEU 6 6.728 -0.462 -3.354 37 HG LEU 6 HG LEU 6 8.659 -1.713 -4.146 38 1HD1 LEU 6 2HD2 LEU 6 8.023 -2.087 -6.594 39 2HD1 LEU 6 3HD2 LEU 6 8.294 -0.364 -6.926 40 3HD1 LEU 6 1HD2 LEU 6 9.662 -1.416 -6.449 41 1HD2 LEU 6 2HD1 LEU 6 9.000 0.510 -3.234 42 2HD2 LEU 6 1HD1 LEU 6 10.212 0.202 -4.488 43 3HD2 LEU 6 3HD1 LEU 6 8.801 1.252 -4.840 44 H TYR 7 H TYR 7 6.736 -3.784 -5.299 45 HA TYR 7 HA TYR 7 7.474 -5.918 -4.531 46 1HB TYR 7 1HB TYR 7 7.225 -4.654 -1.999 47 2HB TYR 7 2HB TYR 7 7.766 -6.367 -2.067 48 HD1 TYR 7 HD1 TYR 7 9.922 -6.986 -3.338 49 HD2 TYR 7 HD2 TYR 7 8.999 -2.916 -2.256 50 HE1 TYR 7 HE1 TYR 7 12.248 -6.351 -3.635 51 HE2 TYR 7 HE2 TYR 7 11.331 -2.333 -2.567 52 HH TYR 7 HH TYR 7 13.352 -3.023 -3.103 53 H GLY 8 H GLY 8 4.651 -4.936 -3.923 54 1HA GLY 8 2HA GLY 8 2.455 -5.991 -4.051 55 2HA GLY 8 1HA GLY 8 3.309 -7.587 -4.183 56 H LYS 9 H LYS 9 4.060 -5.648 -1.346 57 HA LYS 9 HA LYS 9 2.438 -7.652 0.433 58 1HB LYS 9 1HB LYS 9 4.969 -7.497 0.735 59 2HB LYS 9 2HB LYS 9 4.781 -5.825 1.250 60 1HG LYS 9 1HG LYS 9 3.302 -6.635 3.165 61 2HG LYS 9 2HG LYS 9 3.515 -8.294 2.616 62 1HD LYS 9 2HD LYS 9 6.030 -8.097 3.016 63 2HD LYS 9 1HD LYS 9 5.807 -6.435 3.569 64 1HE LYS 9 1HE LYS 9 4.363 -7.261 5.485 65 2HE LYS 9 2HE LYS 9 4.588 -8.931 4.930 66 1HZ LYS 9 3HZ LYS 9 6.783 -7.093 5.761 67 2HZ LYS 9 1HZ LYS 9 6.182 -8.347 6.652 68 3HZ LYS 9 2HZ LYS 9 6.992 -8.648 5.244 69 H CYS 10 H CYS 10 0.519 -6.591 1.032 70 HA CYS 10 HA CYS 10 -0.276 -4.142 0.248 71 1HB CYS 10 1HB CYS 10 -1.779 -5.966 0.669 72 2HB CYS 10 2HB CYS 10 -1.502 -5.863 2.424 73 H ARG 11 H ARG 11 1.206 -2.030 1.472 74 HA ARG 11 HA ARG 11 0.363 -1.390 3.929 75 1HB ARG 11 2HB ARG 11 1.646 0.496 3.359 76 2HB ARG 11 1HB ARG 11 2.437 -0.916 3.326 77 1HG ARG 11 2HG ARG 11 1.491 0.382 0.704 78 2HG ARG 11 1HG ARG 11 2.866 1.080 1.526 79 1HD ARG 11 2HD ARG 11 2.754 -1.853 0.521 80 2HD ARG 11 1HD ARG 11 3.515 -0.507 -0.360 81 HE ARG 11 HE ARG 11 4.405 -0.507 2.348 82 1HH1 ARG 11 1HH1 ARG 11 4.919 -2.728 -0.452 83 2HH1 ARG 11 2HH1 ARG 11 6.327 -3.531 0.408 84 1HH2 ARG 11 2HH2 ARG 11 6.129 -1.492 3.167 85 2HH2 ARG 11 1HH2 ARG 11 6.956 -2.881 2.300 86 H ARG 12 H ARG 12 -1.233 -0.117 4.255 87 HA ARG 12 HA ARG 12 -2.455 1.743 2.473 88 1HB ARG 12 1HB ARG 12 -4.758 1.600 3.335 89 2HB ARG 12 2HB ARG 12 -4.130 -0.003 2.903 90 1HG ARG 12 1HG ARG 12 -3.720 -0.464 5.310 91 2HG ARG 12 2HG ARG 12 -4.384 1.134 5.680 92 1HD ARG 12 2HD ARG 12 -6.197 -0.340 6.154 93 2HD ARG 12 1HD ARG 12 -6.633 0.359 4.599 94 HE ARG 12 HE ARG 12 -5.764 -2.499 5.127 95 1HH1 ARG 12 1HH1 ARG 12 -6.760 -0.191 2.548 96 2HH1 ARG 12 2HH1 ARG 12 -7.057 -1.612 1.425 97 1HH2 ARG 12 1HH2 ARG 12 -6.144 -3.968 3.750 98 2HH2 ARG 12 2HH2 ARG 12 -6.734 -3.580 2.057 99 H TYR 13 H TYR 13 -0.728 3.068 3.029 100 HA TYR 13 HA TYR 13 -0.428 3.881 5.960 101 1HB TYR 13 1HB TYR 13 2.133 3.880 5.258 102 2HB TYR 13 2HB TYR 13 1.508 2.356 5.062 103 HD1 TYR 13 HD1 TYR 13 0.512 4.259 2.134 104 HD2 TYR 13 HD2 TYR 13 4.033 2.630 3.936 105 HE1 TYR 13 HE1 TYR 13 1.844 5.054 0.276 106 HE2 TYR 13 HE2 TYR 13 5.334 3.468 2.115 107 HH TYR 13 HH TYR 13 5.301 5.050 0.382 108 HA HYP 14 HA PRO 14 0.961 8.505 5.865 109 1HB HYP 14 1HB PRO 14 2.920 6.613 4.461 110 2HB HYP 14 2HB PRO 14 3.487 8.107 5.214 111 1HD HYP 14 1HD PRO 14 1.472 4.842 6.894 112 2HD HYP 14 2HD PRO 14 0.891 6.310 7.719 113 HOD HYP 14 HG2 PRO 14 2.312 8.160 7.646 114 HG HYP 14 HG PRO 14 3.585 5.812 6.669 115 H GLY 15 H GLY 15 -0.719 7.752 3.793 116 1HA GLY 15 1HA GLY 15 -1.868 9.368 2.415 117 2HA GLY 15 2HA GLY 15 -0.132 10.137 2.119 118 H CYS 16 H CYS 16 -1.474 7.011 1.896 119 HA CYS 16 HA CYS 16 -1.000 6.527 -1.164 120 1HB CYS 16 1HB CYS 16 -0.404 4.799 0.381 121 2HB CYS 16 2HB CYS 16 -1.937 4.848 1.358 122 H SER 17 H SER 17 -3.410 7.564 0.976 123 HA SER 17 HA SER 17 -4.660 5.219 0.761 124 1HB SER 17 2HB SER 17 -6.283 5.970 2.515 125 2HB SER 17 1HB SER 17 -4.691 6.641 2.831 126 HG SER 17 HG SER 17 -6.349 8.184 2.970 127 H SER 18 H SER 18 -5.313 7.149 -1.315 128 HA SER 18 HA SER 18 -8.003 6.225 -2.454 129 1HB SER 18 2HB SER 18 -7.367 7.296 -4.540 130 2HB SER 18 1HB SER 18 -6.941 8.410 -3.232 131 HG SER 18 HG SER 18 -4.822 7.638 -3.316 132 H ALA 19 H ALA 19 -4.667 5.642 -3.111 133 HA ALA 19 HA ALA 19 -4.808 3.507 -4.899 134 1HB ALA 19 2HB ALA 19 -2.397 4.157 -3.227 135 2HB ALA 19 3HB ALA 19 -2.427 2.925 -4.497 136 3HB ALA 19 1HB ALA 19 -2.798 4.620 -4.893 137 H SER 20 H SER 20 -6.431 2.254 -3.762 138 HA SER 20 HA SER 20 -6.509 0.162 -1.915 139 1HB SER 20 1HB SER 20 -7.363 -1.306 -3.771 140 2HB SER 20 2HB SER 20 -8.130 0.210 -3.778 141 HG SER 20 HG SER 20 -6.667 0.865 -5.416 142 H CYS 21 H CYS 21 -4.782 -0.173 -4.699 143 HA CYS 21 HA CYS 21 -3.386 -2.262 -5.604 144 1HB CYS 21 2HB CYS 21 -2.172 -0.094 -5.446 145 2HB CYS 21 1HB CYS 21 -1.616 -0.511 -3.801 146 H CYS 22 H CYS 22 -4.783 -3.078 -3.150 147 HA CYS 22 HA CYS 22 -3.113 -5.483 -2.469 148 1HB CYS 22 2HB CYS 22 -5.354 -3.921 -0.997 149 2HB CYS 22 1HB CYS 22 -4.440 -5.477 -0.455 150 H GLN 23 H GLN 23 -6.699 -5.267 -2.769 151 HA GLN 23 HA GLN 23 -7.985 -6.779 -4.349 152 1HB GLN 23 1HB GLN 23 -7.137 -3.958 -4.931 153 2HB GLN 23 2HB GLN 23 -8.810 -4.796 -5.398 154 1HG GLN 23 1HG GLN 23 -7.889 -3.969 -2.606 155 2HG GLN 23 2HG GLN 23 -8.849 -2.965 -3.667 156 1HE2 GLN 23 1HE2 GLN 23 -11.894 -4.853 -2.993 157 2HE2 GLN 23 2HE2 GLN 23 -11.075 -3.584 -4.036 158 H ARG 24 H ARG 24 -8.201 -7.262 -6.596 159 HA ARG 24 HA ARG 24 -5.925 -6.759 -8.518 160 1HB ARG 24 1HB ARG 24 -5.381 -8.997 -7.436 161 2HB ARG 24 2HB ARG 24 -6.968 -9.587 -7.937 162 1HG ARG 24 1HG ARG 24 -6.183 -9.222 -10.385 163 2HG ARG 24 2HG ARG 24 -4.635 -8.693 -9.749 164 1HD ARG 24 2HD ARG 24 -4.232 -10.920 -10.382 165 2HD ARG 24 1HD ARG 24 -4.391 -11.051 -8.636 166 HE ARG 24 HE ARG 24 -7.012 -11.557 -9.810 167 1HH1 ARG 24 1HH2 ARG 24 -3.831 -13.246 -9.745 168 2HH1 ARG 24 2HH2 ARG 24 -4.700 -14.842 -10.001 169 1HH2 ARG 24 1HH1 ARG 24 -7.823 -13.417 -10.091 170 2HH2 ARG 24 2HH1 ARG 24 -6.782 -14.926 -10.181 171 1HN NH2 25 1HC ARG 24 -8.872 -6.119 -10.503 172 2HN NH2 25 2HC ARG 24 -7.187 -5.633 -9.961 No H/Q in entry = 172 Start of MODEL 2 1 1H HIS 1 1H HIS 1 8.868 6.930 4.412 2 2H HIS 1 2H HIS 1 7.247 6.678 4.611 3 3H HIS 1 3H HIS 1 8.317 6.089 5.723 4 HA HIS 1 HA HIS 1 9.322 4.653 4.154 5 1HB HIS 1 1HB HIS 1 6.208 4.531 4.405 6 2HB HIS 1 2HB HIS 1 7.005 3.109 3.788 7 HD1 HIS 1 HD1 HIS 1 5.158 3.417 6.525 8 HD2 HIS 1 HD2 HIS 1 9.358 2.671 6.029 9 HE1 HIS 1 HE1 HIS 1 6.096 2.181 8.566 10 HE2 HIS 1 HE2 HIS 1 8.604 1.648 8.360 11 HA HYP 2 HA PRO 2 8.434 5.473 -0.410 12 1HB HYP 2 1HB PRO 2 7.245 2.839 -1.209 13 2HB HYP 2 2HB PRO 2 8.674 3.604 -1.844 14 1HD HYP 2 1HD PRO 2 7.732 2.185 1.640 15 2HD HYP 2 2HD PRO 2 9.401 2.676 2.134 16 HOD HYP 2 HG2 PRO 2 10.422 3.947 0.097 17 HG HYP 2 HG PRO 2 9.035 1.495 -0.227 18 HA HYP 3 HA PRO 3 3.517 5.114 -1.278 19 1HB HYP 3 1HB PRO 3 4.428 3.265 -3.447 20 2HB HYP 3 2HB PRO 3 3.077 4.354 -3.345 21 1HD HYP 3 1HD PRO 3 6.877 4.483 -3.214 22 2HD HYP 3 2HD PRO 3 6.898 6.213 -2.625 23 HOD HYP 3 HG2 PRO 3 4.224 6.775 -2.634 24 HG HYP 3 HG PRO 3 5.252 5.513 -4.974 25 H CYS 4 H CYS 4 2.038 3.367 -0.731 26 HA CYS 4 HA CYS 4 2.800 0.979 0.497 27 1HB CYS 4 1HB CYS 4 0.131 0.751 -0.654 28 2HB CYS 4 2HB CYS 4 0.481 2.015 0.728 29 H CYS 5 H CYS 5 1.863 1.220 -2.774 30 HA CYS 5 HA CYS 5 1.425 -1.856 -3.185 31 1HB CYS 5 1HB CYS 5 0.557 0.375 -4.661 32 2HB CYS 5 2HB CYS 5 2.008 -0.220 -5.653 33 H LEU 6 H LEU 6 4.049 -0.600 -3.047 34 HA LEU 6 HA LEU 6 5.750 -2.234 -4.879 35 1HB LEU 6 2HB LEU 6 6.191 0.125 -4.191 36 2HB LEU 6 1HB LEU 6 6.473 -0.455 -2.532 37 HG LEU 6 HG LEU 6 8.632 -1.387 -3.165 38 1HD1 LEU 6 2HD2 LEU 6 8.202 -1.949 -5.615 39 2HD1 LEU 6 3HD2 LEU 6 8.188 -0.219 -6.013 40 3HD1 LEU 6 1HD2 LEU 6 9.693 -0.997 -5.426 41 1HD2 LEU 6 2HD1 LEU 6 8.513 0.927 -2.349 42 2HD2 LEU 6 3HD1 LEU 6 9.851 0.755 -3.498 43 3HD2 LEU 6 1HD1 LEU 6 8.320 1.538 -4.005 44 H TYR 7 H TYR 7 7.119 -3.788 -4.321 45 HA TYR 7 HA TYR 7 8.100 -5.763 -3.410 46 1HB TYR 7 1HB TYR 7 7.436 -4.504 -0.952 47 2HB TYR 7 2HB TYR 7 8.220 -6.121 -0.917 48 HD1 TYR 7 HD1 TYR 7 10.566 -6.442 -1.885 49 HD2 TYR 7 HD2 TYR 7 8.923 -2.511 -1.226 50 HE1 TYR 7 HE1 TYR 7 12.783 -5.460 -2.033 51 HE2 TYR 7 HE2 TYR 7 11.155 -1.579 -1.386 52 HH TYR 7 HH TYR 7 13.301 -1.969 -1.687 53 H GLY 8 H GLY 8 5.123 -5.209 -3.062 54 1HA GLY 8 2HA GLY 8 3.377 -6.645 -3.887 55 2HA GLY 8 1HA GLY 8 4.400 -8.079 -3.472 56 H LYS 9 H LYS 9 3.729 -5.960 -0.798 57 HA LYS 9 HA LYS 9 1.201 -7.643 0.023 58 1HB LYS 9 1HB LYS 9 3.354 -8.493 1.149 59 2HB LYS 9 2HB LYS 9 3.485 -6.952 1.983 60 1HG LYS 9 2HG LYS 9 1.171 -7.405 3.021 61 2HG LYS 9 1HG LYS 9 1.122 -8.917 2.158 62 1HD LYS 9 1HD LYS 9 1.748 -9.658 4.248 63 2HD LYS 9 2HD LYS 9 3.299 -9.642 3.436 64 1HE LYS 9 2HE LYS 9 3.819 -7.409 4.590 65 2HE LYS 9 1HE LYS 9 2.247 -7.492 5.405 66 1HZ LYS 9 1HZ LYS 9 4.420 -9.522 5.661 67 2HZ LYS 9 3HZ LYS 9 4.017 -8.392 6.797 68 3HZ LYS 9 2HZ LYS 9 2.955 -9.601 6.421 69 H CYS 10 H CYS 10 -0.457 -5.991 0.252 70 HA CYS 10 HA CYS 10 -0.064 -3.583 -0.148 71 1HB CYS 10 1HB CYS 10 -2.652 -4.889 0.807 72 2HB CYS 10 2HB CYS 10 -2.197 -3.811 -0.442 73 H ARG 11 H ARG 11 0.643 -1.812 1.863 74 HA ARG 11 HA ARG 11 -0.846 -1.748 4.129 75 1HB ARG 11 2HB ARG 11 1.028 -0.334 4.594 76 2HB ARG 11 1HB ARG 11 1.401 -1.862 4.225 77 1HG ARG 11 1HG ARG 11 1.774 0.409 2.238 78 2HG ARG 11 2HG ARG 11 2.893 0.077 3.547 79 1HD ARG 11 1HD ARG 11 2.381 -2.029 1.361 80 2HD ARG 11 2HD ARG 11 3.713 -0.866 1.327 81 HE ARG 11 HE ARG 11 3.604 -2.018 3.927 82 1HH1 ARG 11 1HH2 ARG 11 4.684 -3.037 0.624 83 2HH1 ARG 11 2HH2 ARG 11 5.873 -4.238 1.338 84 1HH2 ARG 11 2HH1 ARG 11 5.062 -3.488 4.592 85 2HH2 ARG 11 1HH1 ARG 11 6.067 -4.470 3.412 86 H ARG 12 H ARG 12 -1.715 0.139 4.731 87 HA ARG 12 HA ARG 12 -2.284 2.350 2.939 88 1HB ARG 12 1HB ARG 12 -4.575 2.723 3.807 89 2HB ARG 12 2HB ARG 12 -4.309 1.041 3.281 90 1HG ARG 12 2HG ARG 12 -4.052 0.269 5.498 91 2HG ARG 12 1HG ARG 12 -4.273 1.891 6.175 92 1HD ARG 12 1HD ARG 12 -6.633 1.997 5.589 93 2HD ARG 12 2HD ARG 12 -6.526 0.661 4.430 94 HE ARG 12 HE ARG 12 -5.908 -0.831 6.443 95 1HH1 ARG 12 1HH2 ARG 12 -8.214 1.909 6.874 96 2HH1 ARG 12 2HH2 ARG 12 -9.018 1.015 8.260 97 1HH2 ARG 12 1HH1 ARG 12 -6.933 -1.707 8.046 98 2HH2 ARG 12 2HH1 ARG 12 -8.346 -0.872 8.867 99 H TYR 13 H TYR 13 -0.146 2.965 3.784 100 HA TYR 13 HA TYR 13 -0.226 4.467 6.424 101 1HB TYR 13 1HB TYR 13 2.462 4.230 6.000 102 2HB TYR 13 2HB TYR 13 1.731 2.755 6.177 103 HD1 TYR 13 HD1 TYR 13 1.697 4.730 2.826 104 HD2 TYR 13 HD2 TYR 13 3.767 1.796 5.229 105 HE1 TYR 13 HE1 TYR 13 3.233 4.325 1.053 106 HE2 TYR 13 HE2 TYR 13 5.215 1.374 3.388 107 HH TYR 13 HH TYR 13 5.262 3.281 0.506 108 HA HYP 14 HA PRO 14 2.210 8.741 5.651 109 1HB HYP 14 1HB PRO 14 3.567 6.088 4.947 110 2HB HYP 14 2HB PRO 14 4.536 7.500 5.336 111 1HD HYP 14 1HD PRO 14 1.666 5.437 7.488 112 2HD HYP 14 2HD PRO 14 1.401 7.157 7.932 113 HOD HYP 14 HG2 PRO 14 3.267 8.564 7.535 114 HG HYP 14 HG PRO 14 3.928 5.803 7.367 115 H GLY 15 H GLY 15 0.462 8.041 3.699 116 1HA GLY 15 1HA GLY 15 -0.101 9.596 1.914 117 2HA GLY 15 2HA GLY 15 1.783 9.598 1.534 118 H CYS 16 H CYS 16 -0.623 7.204 2.024 119 HA CYS 16 HA CYS 16 -0.300 5.904 -0.814 120 1HB CYS 16 1HB CYS 16 0.346 4.469 1.077 121 2HB CYS 16 2HB CYS 16 -1.116 4.845 2.063 122 H SER 17 H SER 17 -2.636 7.396 1.323 123 HA SER 17 HA SER 17 -3.832 5.051 1.468 124 1HB SER 17 2HB SER 17 -3.637 6.784 3.262 125 2HB SER 17 1HB SER 17 -4.916 7.742 2.505 126 HG SER 17 HG SER 17 -5.139 5.091 3.516 127 H SER 18 H SER 18 -4.605 6.619 -0.857 128 HA SER 18 HA SER 18 -7.516 5.816 -1.459 129 1HB SER 18 1HB SER 18 -5.348 6.932 -3.346 130 2HB SER 18 2HB SER 18 -7.010 6.567 -3.827 131 HG SER 18 HG SER 18 -6.234 8.371 -1.783 132 H ALA 19 H ALA 19 -4.483 4.278 -1.542 133 HA ALA 19 HA ALA 19 -4.335 2.832 -3.821 134 1HB ALA 19 3HB ALA 19 -2.496 3.045 -2.264 135 2HB ALA 19 2HB ALA 19 -3.231 1.917 -1.119 136 3HB ALA 19 1HB ALA 19 -2.668 1.334 -2.692 137 H SER 20 H SER 20 -6.630 2.151 -4.028 138 HA SER 20 HA SER 20 -7.609 -0.465 -3.733 139 1HB SER 20 1HB SER 20 -7.870 -0.695 -6.103 140 2HB SER 20 2HB SER 20 -8.369 0.899 -5.636 141 HG SER 20 HG SER 20 -7.120 0.958 -7.484 142 H CYS 21 H CYS 21 -4.946 0.190 -5.525 143 HA CYS 21 HA CYS 21 -4.031 -1.952 -6.991 144 1HB CYS 21 1HB CYS 21 -2.860 0.142 -7.147 145 2HB CYS 21 2HB CYS 21 -2.237 0.066 -5.484 146 H CYS 22 H CYS 22 -4.514 -2.757 -4.050 147 HA CYS 22 HA CYS 22 -2.811 -5.263 -3.976 148 1HB CYS 22 1HB CYS 22 -3.714 -4.083 -1.920 149 2HB CYS 22 2HB CYS 22 -5.375 -4.565 -2.377 150 H GLN 23 H GLN 23 -6.314 -4.707 -4.658 151 HA GLN 23 HA GLN 23 -7.395 -6.351 -6.416 152 1HB GLN 23 1HB GLN 23 -6.899 -3.379 -6.691 153 2HB GLN 23 2HB GLN 23 -8.408 -4.378 -7.338 154 1HG GLN 23 2HG GLN 23 -7.830 -3.951 -4.348 155 2HG GLN 23 1HG GLN 23 -8.505 -2.686 -5.277 156 1HE2 GLN 23 1HE2 GLN 23 -10.888 -5.942 -4.329 157 2HE2 GLN 23 2HE2 GLN 23 -9.075 -5.936 -4.047 158 H ARG 24 H ARG 24 -7.365 -6.585 -8.729 159 HA ARG 24 HA ARG 24 -4.980 -5.616 -10.325 160 1HB ARG 24 1HB ARG 24 -4.280 -7.870 -9.444 161 2HB ARG 24 2HB ARG 24 -5.733 -8.583 -10.154 162 1HG ARG 24 2HG ARG 24 -4.835 -7.922 -12.443 163 2HG ARG 24 1HG ARG 24 -3.405 -7.231 -11.696 164 1HD ARG 24 1HD ARG 24 -4.167 -10.226 -11.406 165 2HD ARG 24 2HD ARG 24 -3.218 -9.592 -12.742 166 HE ARG 24 HE ARG 24 -1.941 -8.756 -10.253 167 1HH1 ARG 24 2HH1 ARG 24 -2.284 -11.752 -12.225 168 2HH1 ARG 24 1HH1 ARG 24 -0.713 -12.374 -11.510 169 1HH2 ARG 24 1HH2 ARG 24 -0.208 -9.597 -9.554 170 2HH2 ARG 24 2HH2 ARG 24 0.366 -11.246 -10.117 171 1HN NH2 25 1HC ARG 24 -8.533 -6.567 -12.265 172 2HN NH2 25 2HC ARG 24 -7.923 -7.755 -11.007 No H/Q in entry = 172 Start of MODEL 3 1 1H HIS 1 2H HIS 1 9.612 6.363 4.600 2 2H HIS 1 1H HIS 1 7.960 6.363 4.613 3 3H HIS 1 3H HIS 1 8.796 5.767 5.907 4 HA HIS 1 HA HIS 1 9.741 4.030 4.634 5 1HB HIS 1 1HB HIS 1 6.636 4.379 4.526 6 2HB HIS 1 2HB HIS 1 7.261 2.802 4.126 7 HD1 HIS 1 HD1 HIS 1 5.226 3.615 6.594 8 HD2 HIS 1 HD2 HIS 1 9.307 2.286 6.651 9 HE1 HIS 1 HE1 HIS 1 5.767 2.482 8.828 10 HE2 HIS 1 HE2 HIS 1 8.183 1.609 8.958 11 HA HYP 2 HA PRO 2 9.536 4.365 -0.074 12 1HB HYP 2 1HB PRO 2 7.929 1.891 -0.674 13 2HB HYP 2 2HB PRO 2 9.510 2.316 -1.277 14 1HD HYP 2 1HD PRO 2 8.057 1.530 2.222 15 2HD HYP 2 2HD PRO 2 9.727 1.833 2.849 16 HOD HYP 2 HG2 PRO 2 11.130 2.671 0.808 17 HG HYP 2 HG PRO 2 9.412 0.423 0.610 18 HA HYP 3 HA PRO 3 4.751 4.824 -1.397 19 1HB HYP 3 1HB PRO 3 5.373 2.494 -3.181 20 2HB HYP 3 2HB PRO 3 4.271 3.834 -3.364 21 1HD HYP 3 1HD PRO 3 7.999 3.238 -2.936 22 2HD HYP 3 2HD PRO 3 8.309 5.005 -2.569 23 HOD HYP 3 HG2 PRO 3 6.816 6.338 -4.086 24 HG HYP 3 HG PRO 3 6.705 4.284 -4.932 25 H CYS 4 H CYS 4 2.824 3.720 -0.763 26 HA CYS 4 HA CYS 4 2.375 1.510 0.878 27 1HB CYS 4 1HB CYS 4 0.545 2.643 -1.443 28 2HB CYS 4 2HB CYS 4 0.265 2.791 0.372 29 H CYS 5 H CYS 5 2.502 1.376 -2.563 30 HA CYS 5 HA CYS 5 0.890 -1.346 -2.781 31 1HB CYS 5 1HB CYS 5 0.885 0.923 -4.382 32 2HB CYS 5 2HB CYS 5 2.262 -0.054 -5.154 33 H LEU 6 H LEU 6 3.646 -1.039 -2.224 34 HA LEU 6 HA LEU 6 5.486 -2.581 -3.742 35 1HB LEU 6 1HB LEU 6 6.077 -1.305 -1.939 36 2HB LEU 6 2HB LEU 6 5.288 -2.301 -0.690 37 HG LEU 6 HG LEU 6 7.952 -2.803 -2.133 38 1HD1 LEU 6 2HD1 LEU 6 8.074 -0.882 -0.641 39 2HD1 LEU 6 1HD1 LEU 6 7.426 -1.826 0.715 40 3HD1 LEU 6 3HD1 LEU 6 9.032 -2.216 0.023 41 1HD2 LEU 6 2HD2 LEU 6 6.665 -4.349 0.244 42 2HD2 LEU 6 3HD2 LEU 6 6.873 -5.001 -1.391 43 3HD2 LEU 6 1HD2 LEU 6 8.309 -4.665 -0.409 44 H TYR 7 H TYR 7 6.218 -4.650 -3.807 45 HA TYR 7 HA TYR 7 4.536 -6.610 -4.570 46 1HB TYR 7 1HB TYR 7 6.654 -7.902 -4.690 47 2HB TYR 7 2HB TYR 7 6.762 -6.315 -5.436 48 HD1 TYR 7 HD1 TYR 7 7.951 -8.476 -2.602 49 HD2 TYR 7 HD2 TYR 7 8.238 -4.550 -4.351 50 HE1 TYR 7 HE1 TYR 7 9.966 -8.024 -1.316 51 HE2 TYR 7 HE2 TYR 7 10.246 -4.148 -3.055 52 HH TYR 7 HH TYR 7 11.680 -4.930 -1.580 53 H GLY 8 H GLY 8 6.009 -6.542 -1.793 54 1HA GLY 8 1HA GLY 8 5.327 -9.284 -0.847 55 2HA GLY 8 2HA GLY 8 6.404 -8.141 0.040 56 H LYS 9 H LYS 9 4.172 -6.042 0.266 57 HA LYS 9 HA LYS 9 1.792 -7.478 1.624 58 1HB LYS 9 1HB LYS 9 3.619 -7.326 3.435 59 2HB LYS 9 2HB LYS 9 3.476 -5.577 3.398 60 1HG LYS 9 2HG LYS 9 1.011 -5.818 4.012 61 2HG LYS 9 1HG LYS 9 1.189 -7.564 4.040 62 1HD LYS 9 2HD LYS 9 2.881 -7.368 5.913 63 2HD LYS 9 1HD LYS 9 2.733 -5.618 5.902 64 1HE LYS 9 2HE LYS 9 0.335 -7.496 6.500 65 2HE LYS 9 1HE LYS 9 1.470 -6.948 7.722 66 1HZ LYS 9 2HZ LYS 9 0.864 -4.646 7.245 67 2HZ LYS 9 1HZ LYS 9 -0.209 -5.122 6.083 68 3HZ LYS 9 3HZ LYS 9 -0.468 -5.530 7.663 69 H CYS 10 H CYS 10 0.198 -6.054 0.631 70 HA CYS 10 HA CYS 10 0.284 -3.342 0.211 71 1HB CYS 10 2HB CYS 10 -1.095 -4.565 -0.924 72 2HB CYS 10 1HB CYS 10 -2.068 -5.222 0.299 73 H ARG 11 H ARG 11 1.474 -2.450 2.581 74 HA ARG 11 HA ARG 11 0.008 -1.432 4.564 75 1HB ARG 11 2HB ARG 11 1.738 0.229 4.206 76 2HB ARG 11 1HB ARG 11 2.190 -1.326 4.645 77 1HG ARG 11 2HG ARG 11 2.362 -0.804 1.652 78 2HG ARG 11 1HG ARG 11 3.320 0.297 2.526 79 1HD ARG 11 2HD ARG 11 3.584 -2.777 2.606 80 2HD ARG 11 1HD ARG 11 4.588 -1.685 1.622 81 HE ARG 11 HE ARG 11 4.421 -1.001 4.449 82 1HH1 ARG 11 2HH2 ARG 11 6.354 -3.087 2.222 83 2HH1 ARG 11 1HH2 ARG 11 7.712 -3.210 3.450 84 1HH2 ARG 11 2HH1 ARG 11 6.142 -1.210 5.759 85 2HH2 ARG 11 1HH1 ARG 11 7.597 -2.228 5.296 86 H ARG 12 H ARG 12 -1.274 0.182 4.456 87 HA ARG 12 HA ARG 12 -1.601 2.084 2.297 88 1HB ARG 12 1HB ARG 12 -4.039 2.406 2.740 89 2HB ARG 12 2HB ARG 12 -3.572 0.725 2.431 90 1HG ARG 12 1HG ARG 12 -3.662 0.260 4.840 91 2HG ARG 12 2HG ARG 12 -4.155 1.925 5.167 92 1HD ARG 12 1HD ARG 12 -5.839 0.022 3.387 93 2HD ARG 12 2HD ARG 12 -5.985 0.026 5.136 94 HE ARG 12 HE ARG 12 -6.727 2.358 3.324 95 1HH1 ARG 12 2HH2 ARG 12 -6.939 1.008 6.656 96 2HH1 ARG 12 1HH2 ARG 12 -8.150 2.318 7.085 97 1HH2 ARG 12 1HH1 ARG 12 -8.099 3.741 3.960 98 2HH2 ARG 12 2HH1 ARG 12 -8.752 3.742 5.675 99 H TYR 13 H TYR 13 0.207 3.340 3.130 100 HA TYR 13 HA TYR 13 -0.279 4.634 5.871 101 1HB TYR 13 1HB TYR 13 2.477 4.705 5.657 102 2HB TYR 13 2HB TYR 13 1.819 3.178 5.901 103 HD1 TYR 13 HD1 TYR 13 2.643 5.404 2.876 104 HD2 TYR 13 HD2 TYR 13 3.423 1.729 4.992 105 HE1 TYR 13 HE1 TYR 13 4.399 4.883 1.319 106 HE2 TYR 13 HE2 TYR 13 5.291 1.347 3.499 107 HH TYR 13 HH TYR 13 6.171 3.370 0.923 108 HA HYP 14 HA PRO 14 1.729 9.137 5.042 109 1HB HYP 14 1HB PRO 14 3.504 6.623 4.568 110 2HB HYP 14 2HB PRO 14 4.197 8.185 4.814 111 1HD HYP 14 1HD PRO 14 1.541 5.905 7.044 112 2HD HYP 14 2HD PRO 14 1.086 7.599 7.400 113 HOD HYP 14 HG2 PRO 14 3.161 8.363 8.207 114 HG HYP 14 HG PRO 14 3.770 6.560 6.945 115 H GLY 15 H GLY 15 0.596 7.252 2.471 116 1HA GLY 15 2HA GLY 15 0.768 9.628 0.838 117 2HA GLY 15 1HA GLY 15 1.919 8.114 0.411 118 H CYS 16 H CYS 16 -1.224 7.172 1.491 119 HA CYS 16 HA CYS 16 -1.661 5.755 -1.071 120 1HB CYS 16 1HB CYS 16 -1.783 4.126 1.508 121 2HB CYS 16 2HB CYS 16 -0.994 4.483 0.345 122 H SER 17 H SER 17 -3.428 7.072 1.841 123 HA SER 17 HA SER 17 -3.838 4.434 1.743 124 1HB SER 17 1HB SER 17 -3.757 5.823 3.900 125 2HB SER 17 2HB SER 17 -5.450 6.292 3.661 126 HG SER 17 HG SER 17 -5.969 4.062 3.820 127 H SER 18 H SER 18 -5.767 6.008 0.226 128 HA SER 18 HA SER 18 -8.215 4.173 -0.082 129 1HB SER 18 1HB SER 18 -7.203 6.461 -1.880 130 2HB SER 18 2HB SER 18 -8.676 5.530 -2.169 131 HG SER 18 HG SER 18 -8.109 7.041 0.160 132 H ALA 19 H ALA 19 -4.954 4.022 -1.007 133 HA ALA 19 HA ALA 19 -4.837 3.560 -3.676 134 1HB ALA 19 2HB ALA 19 -2.905 4.037 -2.232 135 2HB ALA 19 3HB ALA 19 -2.945 2.376 -1.573 136 3HB ALA 19 1HB ALA 19 -2.555 2.644 -3.283 137 H SER 20 H SER 20 -6.733 2.058 -3.581 138 HA SER 20 HA SER 20 -6.546 -0.745 -3.913 139 1HB SER 20 1HB SER 20 -8.534 0.143 -4.011 140 2HB SER 20 2HB SER 20 -8.301 1.080 -5.598 141 HG SER 20 HG SER 20 -8.263 -0.977 -6.560 142 H CYS 21 H CYS 21 -5.008 1.008 -5.841 143 HA CYS 21 HA CYS 21 -3.556 -0.563 -7.792 144 1HB CYS 21 1HB CYS 21 -2.521 1.320 -6.764 145 2HB CYS 21 2HB CYS 21 -2.410 0.499 -5.189 146 H CYS 22 H CYS 22 -4.171 -1.699 -4.390 147 HA CYS 22 HA CYS 22 -2.863 -4.379 -4.861 148 1HB CYS 22 1HB CYS 22 -2.316 -4.303 -2.664 149 2HB CYS 22 2HB CYS 22 -2.483 -2.462 -2.930 150 H GLN 23 H GLN 23 -5.761 -3.484 -3.014 151 HA GLN 23 HA GLN 23 -7.684 -5.244 -2.910 152 1HB GLN 23 1HB GLN 23 -7.755 -2.545 -4.205 153 2HB GLN 23 2HB GLN 23 -9.161 -3.355 -3.158 154 1HG GLN 23 1HG GLN 23 -6.473 -2.334 -2.047 155 2HG GLN 23 2HG GLN 23 -7.854 -1.324 -2.199 156 1HE2 GLN 23 1HE2 GLN 23 -9.500 -2.851 0.692 157 2HE2 GLN 23 2HE2 GLN 23 -9.656 -1.719 -0.743 158 H ARG 24 H ARG 24 -9.491 -5.960 -4.202 159 HA ARG 24 HA ARG 24 -9.339 -5.818 -7.220 160 1HB ARG 24 2HB ARG 24 -9.400 -8.454 -5.553 161 2HB ARG 24 1HB ARG 24 -10.087 -8.336 -7.126 162 1HG ARG 24 1HG ARG 24 -7.895 -7.691 -8.126 163 2HG ARG 24 2HG ARG 24 -7.130 -7.741 -6.546 164 1HD ARG 24 1HD ARG 24 -8.469 -10.223 -7.828 165 2HD ARG 24 2HD ARG 24 -6.803 -9.764 -8.132 166 HE ARG 24 HE ARG 24 -7.876 -10.830 -5.515 167 1HH1 ARG 24 2HH1 ARG 24 -4.923 -9.642 -7.197 168 2HH1 ARG 24 1HH1 ARG 24 -3.896 -10.382 -5.868 169 1HH2 ARG 24 2HH2 ARG 24 -6.589 -11.596 -4.117 170 2HH2 ARG 24 1HH2 ARG 24 -4.771 -11.401 -4.262 171 1HN NH2 25 1HC ARG 24 -11.309 -4.970 -7.693 172 2HN NH2 25 2HC ARG 24 -12.857 -5.284 -6.760 No H/Q in entry = 172 Start of MODEL 4 1 1H HIS 1 2H HIS 1 9.308 5.941 4.194 2 2H HIS 1 3H HIS 1 7.657 5.988 4.243 3 3H HIS 1 1H HIS 1 8.517 5.702 5.625 4 HA HIS 1 HA HIS 1 9.393 3.645 4.746 5 1HB HIS 1 2HB HIS 1 6.313 3.709 4.387 6 2HB HIS 1 1HB HIS 1 7.059 2.322 5.048 7 HD1 HIS 1 HD1 HIS 1 4.886 2.637 6.624 8 HD2 HIS 1 HD2 HIS 1 8.439 4.891 7.412 9 HE1 HIS 1 HE1 HIS 1 4.903 3.454 9.075 10 HE2 HIS 1 HE2 HIS 1 7.023 4.797 9.659 11 HA HYP 2 HA PRO 2 9.392 2.802 0.235 12 1HB HYP 2 1HB PRO 2 7.080 1.002 -0.293 13 2HB HYP 2 2HB PRO 2 8.769 0.664 -0.522 14 1HD HYP 2 1HD PRO 2 6.840 1.358 2.879 15 2HD HYP 2 2HD PRO 2 8.522 1.099 3.485 16 HOD HYP 2 HG2 PRO 2 9.713 -0.752 0.924 17 HG HYP 2 HG PRO 2 7.538 -0.525 1.557 18 HA HYP 3 HA PRO 3 5.383 4.507 -2.294 19 1HB HYP 3 1HB PRO 3 5.655 1.703 -3.369 20 2HB HYP 3 2HB PRO 3 5.067 3.137 -4.187 21 1HD HYP 3 1HD PRO 3 8.228 1.795 -2.546 22 2HD HYP 3 2HD PRO 3 8.988 3.443 -2.368 23 HOD HYP 3 HG2 PRO 3 6.908 4.671 -5.120 24 HG HYP 3 HG PRO 3 7.827 2.629 -4.956 25 H CYS 4 H CYS 4 3.127 4.017 -2.104 26 HA CYS 4 HA CYS 4 1.807 2.374 -0.108 27 1HB CYS 4 2HB CYS 4 0.729 4.198 -1.576 28 2HB CYS 4 1HB CYS 4 0.562 2.875 -2.871 29 H CYS 5 H CYS 5 2.570 1.361 -3.339 30 HA CYS 5 HA CYS 5 1.400 -1.549 -2.881 31 1HB CYS 5 1HB CYS 5 0.657 0.461 -4.695 32 2HB CYS 5 2HB CYS 5 1.955 -0.445 -5.658 33 H LEU 6 H LEU 6 4.207 -0.550 -3.295 34 HA LEU 6 HA LEU 6 5.351 -2.754 -4.990 35 1HB LEU 6 1HB LEU 6 5.937 -0.061 -4.866 36 2HB LEU 6 2HB LEU 6 6.909 -0.556 -3.570 37 HG LEU 6 HG LEU 6 8.126 -0.206 -5.519 38 1HD1 LEU 6 2HD2 LEU 6 9.090 -2.050 -4.416 39 2HD1 LEU 6 1HD2 LEU 6 8.357 -3.149 -5.604 40 3HD1 LEU 6 3HD2 LEU 6 9.558 -1.911 -6.133 41 1HD2 LEU 6 1HD1 LEU 6 6.286 -0.364 -7.272 42 2HD2 LEU 6 2HD1 LEU 6 7.838 -0.994 -7.849 43 3HD2 LEU 6 3HD1 LEU 6 6.558 -2.123 -7.325 44 H TYR 7 H TYR 7 7.411 -3.450 -4.229 45 HA TYR 7 HA TYR 7 8.767 -5.106 -3.114 46 1HB TYR 7 1HB TYR 7 7.729 -3.669 -0.871 47 2HB TYR 7 2HB TYR 7 9.015 -4.893 -0.634 48 HD1 TYR 7 HD1 TYR 7 11.290 -4.597 -1.797 49 HD2 TYR 7 HD2 TYR 7 8.433 -1.373 -1.646 50 HE1 TYR 7 HE1 TYR 7 13.045 -2.988 -2.299 51 HE2 TYR 7 HE2 TYR 7 10.217 0.186 -2.173 52 HH TYR 7 HH TYR 7 12.350 0.476 -2.602 53 H GLY 8 H GLY 8 5.808 -5.345 -2.855 54 1HA GLY 8 2HA GLY 8 4.729 -7.393 -3.482 55 2HA GLY 8 1HA GLY 8 5.838 -8.331 -2.394 56 H LYS 9 H LYS 9 4.487 -5.997 -0.546 57 HA LYS 9 HA LYS 9 1.793 -7.481 0.071 58 1HB LYS 9 1HB LYS 9 3.678 -8.393 1.593 59 2HB LYS 9 2HB LYS 9 3.800 -6.803 2.327 60 1HG LYS 9 1HG LYS 9 1.320 -7.023 3.009 61 2HG LYS 9 2HG LYS 9 1.303 -8.599 2.263 62 1HD LYS 9 1HD LYS 9 1.539 -9.191 4.474 63 2HD LYS 9 2HD LYS 9 3.194 -9.336 3.923 64 1HE LYS 9 1HE LYS 9 3.688 -7.048 4.976 65 2HE LYS 9 2HE LYS 9 2.007 -6.968 5.533 66 1HZ LYS 9 3HZ LYS 9 3.962 -9.096 6.283 67 2HZ LYS 9 2HZ LYS 9 3.471 -7.852 7.253 68 3HZ LYS 9 1HZ LYS 9 2.395 -9.022 6.802 69 H CYS 10 H CYS 10 0.219 -5.692 0.016 70 HA CYS 10 HA CYS 10 0.828 -3.355 -0.506 71 1HB CYS 10 1HB CYS 10 -1.901 -4.320 0.408 72 2HB CYS 10 2HB CYS 10 -1.305 -3.482 -0.990 73 H ARG 11 H ARG 11 1.868 -1.737 1.500 74 HA ARG 11 HA ARG 11 0.608 -1.293 3.747 75 1HB ARG 11 2HB ARG 11 1.997 0.663 3.624 76 2HB ARG 11 1HB ARG 11 2.695 -0.770 3.682 77 1HG ARG 11 2HG ARG 11 2.531 0.682 1.004 78 2HG ARG 11 1HG ARG 11 3.744 1.140 2.164 79 1HD ARG 11 2HD ARG 11 3.511 -1.697 0.966 80 2HD ARG 11 1HD ARG 11 4.629 -0.437 0.392 81 HE ARG 11 HE ARG 11 4.855 -0.581 3.201 82 1HH1 ARG 11 2HH2 ARG 11 5.502 -3.034 0.633 83 2HH1 ARG 11 1HH2 ARG 11 6.473 -4.051 1.812 84 1HH2 ARG 11 1HH1 ARG 11 6.123 -1.824 4.406 85 2HH2 ARG 11 2HH1 ARG 11 6.796 -3.414 3.783 86 H ARG 12 H ARG 12 -0.998 -0.073 4.043 87 HA ARG 12 HA ARG 12 -2.124 1.968 2.359 88 1HB ARG 12 1HB ARG 12 -4.430 1.743 3.222 89 2HB ARG 12 2HB ARG 12 -3.776 0.222 2.584 90 1HG ARG 12 1HG ARG 12 -3.366 -0.560 4.868 91 2HG ARG 12 2HG ARG 12 -4.025 0.945 5.523 92 1HD ARG 12 2HD ARG 12 -5.709 -0.986 3.774 93 2HD ARG 12 1HD ARG 12 -5.582 -1.156 5.522 94 HE ARG 12 HE ARG 12 -6.434 1.580 4.856 95 1HH1 ARG 12 1HH2 ARG 12 -7.822 -1.729 5.176 96 2HH1 ARG 12 2HH2 ARG 12 -9.468 -0.982 5.492 97 1HH2 ARG 12 1HH1 ARG 12 -8.336 2.249 5.224 98 2HH2 ARG 12 2HH1 ARG 12 -9.731 1.093 5.516 99 H TYR 13 H TYR 13 -0.412 3.251 3.083 100 HA TYR 13 HA TYR 13 -0.349 4.053 6.030 101 1HB TYR 13 1HB TYR 13 2.256 4.266 5.389 102 2HB TYR 13 2HB TYR 13 1.747 2.702 5.206 103 HD1 TYR 13 HD1 TYR 13 0.705 4.665 2.270 104 HD2 TYR 13 HD2 TYR 13 4.198 2.996 4.109 105 HE1 TYR 13 HE1 TYR 13 2.001 5.177 0.304 106 HE2 TYR 13 HE2 TYR 13 5.474 3.574 2.184 107 HH TYR 13 HH TYR 13 5.461 4.937 0.250 108 HA HYP 14 HA PRO 14 1.044 8.777 5.927 109 1HB HYP 14 1HB PRO 14 2.921 6.788 4.546 110 2HB HYP 14 2HB PRO 14 3.546 8.291 5.220 111 1HD HYP 14 1HD PRO 14 1.490 5.144 7.047 112 2HD HYP 14 2HD PRO 14 0.935 6.651 7.844 113 HOD HYP 14 HG2 PRO 14 2.394 8.474 7.674 114 HG HYP 14 HG PRO 14 3.605 6.061 6.780 115 H GLY 15 H GLY 15 -0.694 8.013 3.963 116 1HA GLY 15 1HA GLY 15 -1.884 9.573 2.561 117 2HA GLY 15 2HA GLY 15 -0.170 10.391 2.255 118 H CYS 16 H CYS 16 -1.285 7.192 2.021 119 HA CYS 16 HA CYS 16 -1.009 6.778 -1.071 120 1HB CYS 16 1HB CYS 16 -0.254 5.015 0.408 121 2HB CYS 16 2HB CYS 16 -1.707 5.036 1.489 122 H SER 17 H SER 17 -3.315 7.694 1.186 123 HA SER 17 HA SER 17 -4.451 5.287 1.123 124 1HB SER 17 1HB SER 17 -4.408 6.804 3.150 125 2HB SER 17 2HB SER 17 -5.753 7.740 2.472 126 HG SER 17 HG SER 17 -6.381 6.187 4.000 127 H SER 18 H SER 18 -5.358 7.094 -0.976 128 HA SER 18 HA SER 18 -8.043 5.860 -1.813 129 1HB SER 18 1HB SER 18 -6.088 7.563 -3.464 130 2HB SER 18 2HB SER 18 -7.572 6.834 -4.095 131 HG SER 18 HG SER 18 -7.874 8.936 -3.350 132 H ALA 19 H ALA 19 -4.571 5.311 -2.577 133 HA ALA 19 HA ALA 19 -4.897 3.493 -4.621 134 1HB ALA 19 1HB ALA 19 -2.737 4.606 -4.039 135 2HB ALA 19 2HB ALA 19 -2.377 3.170 -3.026 136 3HB ALA 19 3HB ALA 19 -2.713 2.960 -4.724 137 H SER 20 H SER 20 -6.606 2.197 -3.613 138 HA SER 20 HA SER 20 -6.644 -0.195 -2.152 139 1HB SER 20 1HB SER 20 -7.898 -1.218 -4.068 140 2HB SER 20 2HB SER 20 -8.473 0.335 -3.702 141 HG SER 20 HG SER 20 -8.221 0.025 -5.892 142 H CYS 21 H CYS 21 -5.286 -0.060 -5.119 143 HA CYS 21 HA CYS 21 -4.165 -2.013 -6.621 144 1HB CYS 21 1HB CYS 21 -3.074 0.066 -6.642 145 2HB CYS 21 2HB CYS 21 -2.470 -0.070 -4.985 146 H CYS 22 H CYS 22 -4.937 -3.191 -4.066 147 HA CYS 22 HA CYS 22 -3.004 -5.621 -4.108 148 1HB CYS 22 1HB CYS 22 -3.250 -4.047 -2.257 149 2HB CYS 22 2HB CYS 22 -4.943 -4.581 -1.940 150 H GLN 23 H GLN 23 -6.259 -5.339 -4.849 151 HA GLN 23 HA GLN 23 -6.748 -4.973 -2.444 152 1HB GLN 23 1HB GLN 23 -8.726 -4.106 -4.438 153 2HB GLN 23 2HB GLN 23 -7.509 -3.096 -3.372 154 1HG GLN 23 2HG GLN 23 -6.324 -2.972 -5.485 155 2HG GLN 23 1HG GLN 23 -7.053 -4.423 -6.136 156 1HE2 GLN 23 1HE2 GLN 23 -8.414 -1.741 -8.209 157 2HE2 GLN 23 2HE2 GLN 23 -6.890 -2.724 -7.926 158 H ARG 24 H ARG 24 -8.628 -4.996 -1.147 159 HA ARG 24 HA ARG 24 -10.161 -6.100 0.103 160 1HB ARG 24 2HB ARG 24 -11.504 -5.004 -1.794 161 2HB ARG 24 1HB ARG 24 -11.639 -6.590 -2.516 162 1HG ARG 24 2HG ARG 24 -13.706 -6.341 -1.442 163 2HG ARG 24 1HG ARG 24 -12.817 -7.369 -0.343 164 1HD ARG 24 1HD ARG 24 -13.958 -5.861 1.078 165 2HD ARG 24 2HD ARG 24 -12.308 -5.235 1.074 166 HE ARG 24 HE ARG 24 -13.834 -3.859 -1.011 167 1HH1 ARG 24 1HH1 ARG 24 -13.712 -3.872 2.589 168 2HH1 ARG 24 2HH1 ARG 24 -14.373 -2.161 2.594 169 1HH2 ARG 24 1HH2 ARG 24 -14.565 -1.953 -0.828 170 2HH2 ARG 24 2HH2 ARG 24 -14.817 -1.165 0.809 171 1HN NH2 25 1HC ARG 24 -9.690 -9.892 -1.465 172 2HN NH2 25 2HC ARG 24 -9.877 -8.507 -2.654 No H/Q in entry = 172 Start of MODEL 5 1 1H HIS 1 2H HIS 1 9.146 6.162 4.951 2 2H HIS 1 1H HIS 1 7.497 6.134 4.849 3 3H HIS 1 3H HIS 1 8.260 5.362 6.094 4 HA HIS 1 HA HIS 1 9.331 3.855 4.644 5 1HB HIS 1 1HB HIS 1 6.231 4.170 4.395 6 2HB HIS 1 2HB HIS 1 6.909 2.690 3.777 7 HD1 HIS 1 HD1 HIS 1 4.729 3.060 6.232 8 HD2 HIS 1 HD2 HIS 1 8.827 1.785 6.293 9 HE1 HIS 1 HE1 HIS 1 5.175 1.581 8.274 10 HE2 HIS 1 HE2 HIS 1 7.598 0.724 8.392 11 HA HYP 2 HA PRO 2 9.372 4.899 0.001 12 1HB HYP 2 1HB PRO 2 7.866 2.475 -0.983 13 2HB HYP 2 2HB PRO 2 9.439 3.035 -1.494 14 1HD HYP 2 1HD PRO 2 7.883 1.727 1.783 15 2HD HYP 2 2HD PRO 2 9.508 1.965 2.543 16 HOD HYP 2 HG2 PRO 2 11.266 2.044 -0.407 17 HG HYP 2 HG PRO 2 9.364 0.896 0.111 18 HA HYP 3 HA PRO 3 4.543 5.193 -1.344 19 1HB HYP 3 1HB PRO 3 4.096 4.423 -3.429 20 2HB HYP 3 2HB PRO 3 5.321 3.180 -3.421 21 1HD HYP 3 1HD PRO 3 7.884 4.072 -3.059 22 2HD HYP 3 2HD PRO 3 8.100 5.804 -2.517 23 HOD HYP 3 HG2 PRO 3 6.470 7.202 -3.847 24 HG HYP 3 HG PRO 3 6.492 5.266 -4.930 25 H CYS 4 H CYS 4 2.905 3.808 -0.728 26 HA CYS 4 HA CYS 4 2.837 1.278 0.577 27 1HB CYS 4 1HB CYS 4 0.408 1.679 -0.894 28 2HB CYS 4 2HB CYS 4 0.903 2.955 0.407 29 H CYS 5 H CYS 5 2.439 1.775 -2.755 30 HA CYS 5 HA CYS 5 1.116 -0.911 -3.526 31 1HB CYS 5 1HB CYS 5 1.354 1.586 -4.770 32 2HB CYS 5 2HB CYS 5 2.767 0.675 -5.538 33 H LEU 6 H LEU 6 3.917 -0.881 -2.836 34 HA LEU 6 HA LEU 6 5.117 -2.797 -4.847 35 1HB LEU 6 1HB LEU 6 5.866 -0.234 -4.086 36 2HB LEU 6 2HB LEU 6 6.622 -1.073 -2.830 37 HG LEU 6 HG LEU 6 8.160 -0.527 -4.480 38 1HD1 LEU 6 3HD2 LEU 6 8.729 -2.702 -3.806 39 2HD1 LEU 6 2HD2 LEU 6 7.977 -3.378 -5.260 40 3HD1 LEU 6 1HD2 LEU 6 9.408 -2.283 -5.405 41 1HD2 LEU 6 2HD1 LEU 6 6.563 0.022 -6.397 42 2HD2 LEU 6 3HD1 LEU 6 8.078 -0.700 -6.961 43 3HD2 LEU 6 1HD1 LEU 6 6.601 -1.697 -6.856 44 H TYR 7 H TYR 7 6.977 -3.831 -3.957 45 HA TYR 7 HA TYR 7 7.976 -5.828 -2.966 46 1HB TYR 7 1HB TYR 7 6.782 -4.576 -0.693 47 2HB TYR 7 2HB TYR 7 7.894 -5.960 -0.469 48 HD1 TYR 7 HD2 TYR 7 10.337 -5.809 -1.166 49 HD2 TYR 7 HD1 TYR 7 7.840 -2.296 -1.115 50 HE1 TYR 7 HE2 TYR 7 12.304 -4.378 -1.188 51 HE2 TYR 7 HE1 TYR 7 9.828 -0.918 -1.140 52 HH TYR 7 HH TYR 7 12.026 -0.843 -1.176 53 H GLY 8 H GLY 8 5.028 -5.726 -3.235 54 1HA GLY 8 2HA GLY 8 3.290 -7.394 -3.690 55 2HA GLY 8 1HA GLY 8 4.410 -8.658 -3.029 56 H LYS 9 H LYS 9 3.605 -5.826 -0.970 57 HA LYS 9 HA LYS 9 1.557 -7.564 0.632 58 1HB LYS 9 2HB LYS 9 3.952 -7.485 1.624 59 2HB LYS 9 1HB LYS 9 3.760 -5.751 1.831 60 1HG LYS 9 2HG LYS 9 1.732 -6.252 3.353 61 2HG LYS 9 1HG LYS 9 2.028 -7.952 3.093 62 1HD LYS 9 1HD LYS 9 2.989 -7.669 5.161 63 2HD LYS 9 2HD LYS 9 4.406 -7.636 4.135 64 1HE LYS 9 1HE LYS 9 4.411 -5.075 4.317 65 2HE LYS 9 2HE LYS 9 2.991 -5.173 5.374 66 1HZ LYS 9 2HZ LYS 9 5.638 -6.433 5.938 67 2HZ LYS 9 1HZ LYS 9 5.047 -5.067 6.656 68 3HZ LYS 9 3HZ LYS 9 4.315 -6.523 6.925 69 H CYS 10 H CYS 10 -0.409 -6.234 0.701 70 HA CYS 10 HA CYS 10 -0.831 -3.954 -0.185 71 1HB CYS 10 2HB CYS 10 -2.415 -5.627 1.887 72 2HB CYS 10 1HB CYS 10 -2.903 -4.802 0.411 73 H ARG 11 H ARG 11 0.594 -1.953 1.345 74 HA ARG 11 HA ARG 11 -0.609 -1.249 3.599 75 1HB ARG 11 2HB ARG 11 1.225 0.214 2.132 76 2HB ARG 11 1HB ARG 11 1.128 0.074 3.707 77 1HG ARG 11 1HG ARG 11 2.962 -1.143 3.833 78 2HG ARG 11 2HG ARG 11 1.853 -2.457 3.546 79 1HD ARG 11 2HD ARG 11 3.522 -2.943 1.894 80 2HD ARG 11 1HD ARG 11 2.350 -2.072 0.904 81 HE ARG 11 HE ARG 11 3.639 0.005 1.799 82 1HH1 ARG 11 1HH1 ARG 11 5.237 -3.075 0.757 83 2HH1 ARG 11 2HH1 ARG 11 6.788 -2.199 0.315 84 1HH2 ARG 11 1HH2 ARG 11 5.593 0.893 1.181 85 2HH2 ARG 11 2HH2 ARG 11 6.967 -0.139 0.537 86 H ARG 12 H ARG 12 -1.308 0.789 3.756 87 HA ARG 12 HA ARG 12 -2.110 2.601 1.830 88 1HB ARG 12 1HB ARG 12 -4.560 2.811 2.020 89 2HB ARG 12 2HB ARG 12 -4.073 1.100 1.947 90 1HG ARG 12 2HG ARG 12 -4.396 0.872 4.339 91 2HG ARG 12 1HG ARG 12 -4.878 2.571 4.462 92 1HD ARG 12 2HD ARG 12 -6.454 0.518 2.749 93 2HD ARG 12 1HD ARG 12 -6.780 0.768 4.461 94 HE ARG 12 HE ARG 12 -6.889 3.334 2.997 95 1HH1 ARG 12 1HH2 ARG 12 -8.945 0.484 3.789 96 2HH1 ARG 12 2HH2 ARG 12 -10.438 1.516 3.517 97 1HH2 ARG 12 1HH1 ARG 12 -8.653 4.342 2.733 98 2HH2 ARG 12 2HH1 ARG 12 -10.280 3.527 2.967 99 H TYR 13 H TYR 13 -0.203 3.417 2.922 100 HA TYR 13 HA TYR 13 -0.629 4.295 5.800 101 1HB TYR 13 1HB TYR 13 2.124 4.110 5.553 102 2HB TYR 13 2HB TYR 13 1.321 2.639 5.517 103 HD1 TYR 13 HD2 TYR 13 2.199 5.332 2.890 104 HD2 TYR 13 HD1 TYR 13 2.868 1.318 4.338 105 HE1 TYR 13 HE2 TYR 13 4.159 5.123 1.483 106 HE2 TYR 13 HE1 TYR 13 4.824 1.190 2.967 107 HH TYR 13 HH TYR 13 6.009 3.830 1.068 108 HA HYP 14 HA PRO 14 1.778 8.617 6.124 109 1HB HYP 14 1HB PRO 14 3.405 6.221 4.960 110 2HB HYP 14 2HB PRO 14 4.184 7.614 5.646 111 1HD HYP 14 1HD PRO 14 1.301 5.029 7.215 112 2HD HYP 14 2HD PRO 14 1.007 6.622 7.962 113 HOD HYP 14 HG2 PRO 14 3.138 6.885 8.939 114 HG HYP 14 HG PRO 14 3.590 5.465 7.209 115 H GLY 15 H GLY 15 0.949 7.294 2.965 116 1HA GLY 15 2HA GLY 15 0.955 9.985 2.021 117 2HA GLY 15 1HA GLY 15 2.404 8.838 1.395 118 H CYS 16 H CYS 16 -0.751 7.303 1.756 119 HA CYS 16 HA CYS 16 -0.902 7.031 -1.338 120 1HB CYS 16 1HB CYS 16 0.409 5.281 0.347 121 2HB CYS 16 2HB CYS 16 -1.207 4.915 0.933 122 H SER 17 H SER 17 -2.820 7.500 1.467 123 HA SER 17 HA SER 17 -3.879 5.040 1.565 124 1HB SER 17 1HB SER 17 -3.651 6.586 3.533 125 2HB SER 17 2HB SER 17 -5.058 7.515 2.979 126 HG SER 17 HG SER 17 -5.518 6.003 4.600 127 H SER 18 H SER 18 -5.012 6.579 -0.546 128 HA SER 18 HA SER 18 -7.780 5.325 -1.056 129 1HB SER 18 1HB SER 18 -5.723 6.524 -3.007 130 2HB SER 18 2HB SER 18 -7.338 5.975 -3.472 131 HG SER 18 HG SER 18 -7.282 8.191 -3.088 132 H ALA 19 H ALA 19 -4.769 4.065 -0.756 133 HA ALA 19 HA ALA 19 -3.883 2.789 -2.909 134 1HB ALA 19 3HB ALA 19 -2.781 2.993 -0.551 135 2HB ALA 19 2HB ALA 19 -3.512 1.432 -0.184 136 3HB ALA 19 1HB ALA 19 -2.362 1.564 -1.526 137 H SER 20 H SER 20 -6.018 1.981 -3.718 138 HA SER 20 HA SER 20 -6.999 -0.581 -3.387 139 1HB SER 20 2HB SER 20 -6.654 0.691 -6.137 140 2HB SER 20 1HB SER 20 -7.727 -0.611 -5.507 141 HG SER 20 HG SER 20 -8.651 0.888 -4.083 142 H CYS 21 H CYS 21 -3.894 -0.131 -4.651 143 HA CYS 21 HA CYS 21 -3.042 -1.893 -6.618 144 1HB CYS 21 2HB CYS 21 -1.860 -1.413 -3.773 145 2HB CYS 21 1HB CYS 21 -1.031 -2.205 -5.100 146 H CYS 22 H CYS 22 -4.433 -3.178 -3.721 147 HA CYS 22 HA CYS 22 -3.472 -6.017 -4.258 148 1HB CYS 22 2HB CYS 22 -4.007 -4.367 -1.779 149 2HB CYS 22 1HB CYS 22 -4.524 -6.134 -1.729 150 H GLN 23 H GLN 23 -6.745 -4.570 -3.483 151 HA GLN 23 HA GLN 23 -8.744 -6.052 -4.193 152 1HB GLN 23 1HB GLN 23 -7.803 -3.492 -5.479 153 2HB GLN 23 2HB GLN 23 -9.634 -4.052 -5.154 154 1HG GLN 23 1HG GLN 23 -8.486 -3.762 -2.607 155 2HG GLN 23 2HG GLN 23 -7.593 -2.592 -3.465 156 1HE2 GLN 23 1HE2 GLN 23 -11.568 -1.804 -2.692 157 2HE2 GLN 23 2HE2 GLN 23 -10.838 -3.467 -2.433 158 H ARG 24 H ARG 24 -9.838 -6.670 -6.146 159 HA ARG 24 HA ARG 24 -8.323 -6.762 -8.772 160 1HB ARG 24 1HB ARG 24 -7.737 -8.908 -7.661 161 2HB ARG 24 2HB ARG 24 -9.437 -9.290 -7.431 162 1HG ARG 24 2HG ARG 24 -8.094 -8.927 -10.190 163 2HG ARG 24 1HG ARG 24 -8.013 -10.440 -9.320 164 1HD ARG 24 2HD ARG 24 -10.702 -9.171 -10.141 165 2HD ARG 24 1HD ARG 24 -9.780 -10.249 -11.187 166 HE ARG 24 HE ARG 24 -10.173 -11.596 -8.630 167 1HH1 ARG 24 1HH1 ARG 24 -12.136 -10.750 -11.529 168 2HH1 ARG 24 2HH1 ARG 24 -13.249 -12.161 -11.157 169 1HH2 ARG 24 2HH2 ARG 24 -11.509 -13.126 -8.359 170 2HH2 ARG 24 1HH2 ARG 24 -12.918 -13.397 -9.503 171 1HN NH2 25 1HC ARG 24 -11.605 -7.942 -7.525 172 2HN NH2 25 2HC ARG 24 -12.478 -6.919 -8.774 No H/Q in entry = 172 Start of MODEL 6 1 1H HIS 1 1H HIS 1 9.117 5.781 4.688 2 2H HIS 1 3H HIS 1 7.493 5.817 4.389 3 3H HIS 1 2H HIS 1 8.056 5.226 5.826 4 HA HIS 1 HA HIS 1 9.194 3.429 4.736 5 1HB HIS 1 2HB HIS 1 6.285 3.560 3.696 6 2HB HIS 1 1HB HIS 1 6.892 2.064 4.234 7 HD1 HIS 1 HD1 HIS 1 4.296 2.287 5.143 8 HD2 HIS 1 HD2 HIS 1 7.597 3.906 7.350 9 HE1 HIS 1 HE1 HIS 1 3.696 2.479 7.658 10 HE2 HIS 1 HE2 HIS 1 5.627 3.433 9.072 11 HA HYP 2 HA PRO 2 9.829 3.732 0.039 12 1HB HYP 2 1HB PRO 2 7.694 1.823 -0.907 13 2HB HYP 2 2HB PRO 2 9.381 1.799 -1.303 14 1HD HYP 2 1HD PRO 2 7.273 1.488 1.977 15 2HD HYP 2 2HD PRO 2 8.879 1.246 2.780 16 HOD HYP 2 HG2 PRO 2 10.646 0.315 -0.002 17 HG HYP 2 HG PRO 2 8.424 -0.004 0.455 18 HA HYP 3 HA PRO 3 5.326 5.275 -1.696 19 1HB HYP 3 1HB PRO 3 5.621 2.952 -3.572 20 2HB HYP 3 2HB PRO 3 4.815 4.500 -3.762 21 1HD HYP 3 1HD PRO 3 8.312 3.113 -3.086 22 2HD HYP 3 2HD PRO 3 9.006 4.756 -2.702 23 HOD HYP 3 HG2 PRO 3 7.897 6.426 -4.238 24 HG HYP 3 HG PRO 3 7.410 4.465 -5.157 25 H CYS 4 H CYS 4 3.091 4.153 -1.313 26 HA CYS 4 HA CYS 4 2.779 1.727 0.041 27 1HB CYS 4 1HB CYS 4 0.469 2.281 -1.628 28 2HB CYS 4 2HB CYS 4 0.916 3.390 -0.168 29 H CYS 5 H CYS 5 2.456 2.120 -3.404 30 HA CYS 5 HA CYS 5 1.264 -0.764 -3.762 31 1HB CYS 5 1HB CYS 5 0.890 1.642 -5.133 32 2HB CYS 5 2HB CYS 5 2.226 0.846 -6.137 33 H LEU 6 H LEU 6 4.056 -0.224 -3.547 34 HA LEU 6 HA LEU 6 5.406 -1.793 -5.685 35 1HB LEU 6 2HB LEU 6 6.194 0.303 -4.695 36 2HB LEU 6 1HB LEU 6 6.586 -0.544 -3.199 37 HG LEU 6 HG LEU 6 7.985 -0.956 -5.646 38 1HD1 LEU 6 1HD1 LEU 6 8.245 1.434 -5.020 39 2HD1 LEU 6 2HD1 LEU 6 8.809 0.950 -3.406 40 3HD1 LEU 6 3HD1 LEU 6 9.810 0.620 -4.856 41 1HD2 LEU 6 3HD2 LEU 6 8.449 -2.823 -4.063 42 2HD2 LEU 6 1HD2 LEU 6 9.925 -1.886 -4.275 43 3HD2 LEU 6 2HD2 LEU 6 8.914 -1.661 -2.813 44 H TYR 7 H TYR 7 6.483 -3.631 -5.482 45 HA TYR 7 HA TYR 7 6.983 -5.919 -5.060 46 1HB TYR 7 1HB TYR 7 6.794 -5.044 -2.373 47 2HB TYR 7 2HB TYR 7 7.281 -6.739 -2.722 48 HD1 TYR 7 HD2 TYR 7 9.253 -6.373 -5.004 49 HD2 TYR 7 HD1 TYR 7 8.868 -4.294 -1.252 50 HE1 TYR 7 HE2 TYR 7 11.636 -5.858 -5.013 51 HE2 TYR 7 HE1 TYR 7 11.229 -3.811 -1.302 52 HH TYR 7 HH TYR 7 13.314 -4.888 -3.961 53 H GLY 8 H GLY 8 4.242 -4.819 -4.375 54 1HA GLY 8 2HA GLY 8 1.968 -5.716 -4.625 55 2HA GLY 8 1HA GLY 8 2.704 -7.366 -4.730 56 H LYS 9 H LYS 9 3.341 -5.270 -1.857 57 HA LYS 9 HA LYS 9 1.918 -7.382 -0.075 58 1HB LYS 9 2HB LYS 9 4.390 -6.750 0.282 59 2HB LYS 9 1HB LYS 9 3.878 -5.115 0.681 60 1HG LYS 9 2HG LYS 9 2.530 -6.098 2.634 61 2HG LYS 9 1HG LYS 9 3.103 -7.704 2.192 62 1HD LYS 9 1HD LYS 9 5.511 -6.928 2.603 63 2HD LYS 9 2HD LYS 9 4.888 -5.351 3.061 64 1HE LYS 9 2HE LYS 9 5.299 -6.374 5.117 65 2HE LYS 9 1HE LYS 9 3.555 -6.527 4.979 66 1HZ LYS 9 2HZ LYS 9 5.552 -8.675 4.387 67 2HZ LYS 9 3HZ LYS 9 4.587 -8.586 5.725 68 3HZ LYS 9 1HZ LYS 9 3.916 -8.856 4.239 69 H CYS 10 H CYS 10 -0.113 -6.574 0.577 70 HA CYS 10 HA CYS 10 -1.303 -4.206 0.091 71 1HB CYS 10 1HB CYS 10 -2.508 -6.240 0.508 72 2HB CYS 10 2HB CYS 10 -2.014 -6.270 2.230 73 H ARG 11 H ARG 11 0.782 -2.488 1.381 74 HA ARG 11 HA ARG 11 -0.515 -1.320 3.414 75 1HB ARG 11 2HB ARG 11 1.207 0.207 3.031 76 2HB ARG 11 1HB ARG 11 1.696 -1.304 3.417 77 1HG ARG 11 1HG ARG 11 1.800 -0.356 0.507 78 2HG ARG 11 2HG ARG 11 2.971 0.275 1.623 79 1HD ARG 11 1HD ARG 11 2.796 -2.701 0.907 80 2HD ARG 11 2HD ARG 11 3.943 -1.536 0.231 81 HE ARG 11 HE ARG 11 3.872 -1.389 3.099 82 1HH1 ARG 11 1HH1 ARG 11 5.393 -3.417 0.518 83 2HH1 ARG 11 2HH1 ARG 11 6.749 -3.918 1.647 84 1HH2 ARG 11 2HH2 ARG 11 5.554 -2.087 4.298 85 2HH2 ARG 11 1HH2 ARG 11 6.829 -3.221 3.622 86 H ARG 12 H ARG 12 -1.919 0.171 3.114 87 HA ARG 12 HA ARG 12 -2.131 2.064 0.941 88 1HB ARG 12 1HB ARG 12 -4.637 2.184 1.119 89 2HB ARG 12 2HB ARG 12 -3.873 0.647 0.654 90 1HG ARG 12 1HG ARG 12 -5.707 0.162 1.772 91 2HG ARG 12 2HG ARG 12 -4.256 -0.386 2.635 92 1HD ARG 12 2HD ARG 12 -5.822 2.136 3.551 93 2HD ARG 12 1HD ARG 12 -6.409 0.524 3.990 94 HE ARG 12 HE ARG 12 -3.543 0.837 4.608 95 1HH1 ARG 12 2HH2 ARG 12 -6.797 1.451 6.041 96 2HH1 ARG 12 1HH2 ARG 12 -6.050 1.443 7.717 97 1HH2 ARG 12 2HH1 ARG 12 -2.865 0.859 6.573 98 2HH2 ARG 12 1HH1 ARG 12 -3.999 1.134 7.989 99 H TYR 13 H TYR 13 -0.572 3.234 2.260 100 HA TYR 13 HA TYR 13 -1.367 3.510 5.148 101 1HB TYR 13 1HB TYR 13 1.414 3.616 5.179 102 2HB TYR 13 2HB TYR 13 0.789 2.122 4.754 103 HD1 TYR 13 HD1 TYR 13 1.242 5.180 2.443 104 HD2 TYR 13 HD2 TYR 13 2.886 1.447 3.859 105 HE1 TYR 13 HE1 TYR 13 3.293 5.572 1.223 106 HE2 TYR 13 HE2 TYR 13 4.864 1.862 2.614 107 HH TYR 13 HH TYR 13 5.420 4.956 1.007 108 HA HYP 14 HA PRO 14 0.628 7.792 6.714 109 1HB HYP 14 1HB PRO 14 2.578 5.776 5.335 110 2HB HYP 14 2HB PRO 14 3.148 7.046 6.369 111 1HD HYP 14 1HD PRO 14 0.356 4.019 6.918 112 2HD HYP 14 2HD PRO 14 -0.206 5.349 7.957 113 HOD HYP 14 HG2 PRO 14 1.727 5.596 9.282 114 HG HYP 14 HG PRO 14 2.554 4.602 7.402 115 H GLY 15 H GLY 15 0.367 7.117 3.248 116 1HA GLY 15 2HA GLY 15 0.324 9.938 2.848 117 2HA GLY 15 1HA GLY 15 1.940 9.004 2.278 118 H CYS 16 H CYS 16 -1.129 7.327 1.811 119 HA CYS 16 HA CYS 16 -0.788 7.661 -1.262 120 1HB CYS 16 1HB CYS 16 0.309 5.629 0.248 121 2HB CYS 16 2HB CYS 16 -1.365 5.144 0.502 122 H SER 17 H SER 17 -3.120 7.593 1.233 123 HA SER 17 HA SER 17 -4.118 5.181 0.733 124 1HB SER 17 1HB SER 17 -5.352 7.400 2.486 125 2HB SER 17 2HB SER 17 -5.708 5.680 2.674 126 HG SER 17 HG SER 17 -4.045 6.362 4.023 127 H SER 18 H SER 18 -4.980 7.012 -1.224 128 HA SER 18 HA SER 18 -7.707 5.929 -2.151 129 1HB SER 18 2HB SER 18 -6.782 8.039 -3.222 130 2HB SER 18 1HB SER 18 -5.423 7.094 -3.853 131 HG SER 18 HG SER 18 -8.189 6.644 -4.345 132 H ALA 19 H ALA 19 -4.402 4.807 -2.158 133 HA ALA 19 HA ALA 19 -4.191 2.959 -4.098 134 1HB ALA 19 3HB ALA 19 -2.826 2.973 -1.392 135 2HB ALA 19 2HB ALA 19 -2.408 1.845 -2.704 136 3HB ALA 19 1HB ALA 19 -2.317 3.577 -2.999 137 H SER 20 H SER 20 -6.201 1.836 -4.148 138 HA SER 20 HA SER 20 -7.174 -0.493 -2.930 139 1HB SER 20 1HB SER 20 -7.155 -1.613 -5.146 140 2HB SER 20 2HB SER 20 -7.790 -0.021 -5.246 141 HG SER 20 HG SER 20 -5.771 0.703 -5.983 142 H CYS 21 H CYS 21 -4.337 -0.591 -4.744 143 HA CYS 21 HA CYS 21 -2.660 -2.639 -5.123 144 1HB CYS 21 2HB CYS 21 -2.184 -0.361 -3.085 145 2HB CYS 21 1HB CYS 21 -0.956 -1.459 -3.713 146 H CYS 22 H CYS 22 -4.644 -3.563 -3.376 147 HA CYS 22 HA CYS 22 -3.167 -5.767 -1.919 148 1HB CYS 22 2HB CYS 22 -5.807 -4.253 -1.517 149 2HB CYS 22 1HB CYS 22 -5.213 -5.760 -0.619 150 H GLN 23 H GLN 23 -5.668 -5.887 -4.487 151 HA GLN 23 HA GLN 23 -7.173 -5.123 -2.624 152 1HB GLN 23 1HB GLN 23 -7.827 -4.509 -5.429 153 2HB GLN 23 2HB GLN 23 -7.194 -3.381 -4.023 154 1HG GLN 23 2HG GLN 23 -5.084 -3.644 -5.249 155 2HG GLN 23 1HG GLN 23 -5.588 -5.125 -6.020 156 1HE2 GLN 23 1HE2 GLN 23 -5.414 -2.703 -8.753 157 2HE2 GLN 23 2HE2 GLN 23 -4.343 -3.680 -7.629 158 H ARG 24 H ARG 24 -9.444 -4.953 -2.463 159 HA ARG 24 HA ARG 24 -10.847 -7.516 -3.127 160 1HB ARG 24 1HB ARG 24 -12.558 -6.806 -1.649 161 2HB ARG 24 2HB ARG 24 -11.013 -6.790 -0.857 162 1HG ARG 24 2HG ARG 24 -12.530 -4.265 -1.740 163 2HG ARG 24 1HG ARG 24 -12.737 -5.012 -0.168 164 1HD ARG 24 1HD ARG 24 -10.013 -3.931 -1.136 165 2HD ARG 24 2HD ARG 24 -11.204 -2.946 -0.305 166 HE ARG 24 HE ARG 24 -9.590 -5.176 0.944 167 1HH1 ARG 24 1HH1 ARG 24 -12.116 -2.690 1.575 168 2HH1 ARG 24 2HH1 ARG 24 -11.845 -2.905 3.377 169 1HH2 ARG 24 2HH2 ARG 24 -9.411 -5.296 2.981 170 2HH2 ARG 24 1HH2 ARG 24 -10.432 -4.267 4.106 171 1HN NH2 25 1HC ARG 24 -12.954 -6.252 -5.752 172 2HN NH2 25 2HC ARG 24 -12.243 -7.676 -4.838 No H/Q in entry = 172 Start of MODEL 7 1 1H HIS 1 3H HIS 1 9.798 5.483 4.648 2 2H HIS 1 2H HIS 1 8.348 6.267 4.766 3 3H HIS 1 1H HIS 1 8.930 5.408 6.052 4 HA HIS 1 HA HIS 1 8.818 3.373 4.879 5 1HB HIS 1 1HB HIS 1 6.300 5.177 5.152 6 2HB HIS 1 2HB HIS 1 5.991 3.547 4.608 7 HD1 HIS 1 HD1 HIS 1 4.623 4.521 7.116 8 HD2 HIS 1 HD2 HIS 1 8.267 2.268 7.029 9 HE1 HIS 1 HE1 HIS 1 4.946 3.259 9.328 10 HE2 HIS 1 HE2 HIS 1 7.091 1.839 9.368 11 HA HYP 2 HA PRO 2 8.928 3.255 0.486 12 1HB HYP 2 1HB PRO 2 6.668 1.533 -0.322 13 2HB HYP 2 2HB PRO 2 8.367 1.138 -0.361 14 1HD HYP 2 1HD PRO 2 5.866 1.891 2.504 15 2HD HYP 2 2HD PRO 2 7.231 1.472 3.602 16 HOD HYP 2 HG2 PRO 2 9.322 1.098 2.068 17 HG HYP 2 HG PRO 2 6.797 -0.055 1.472 18 HA HYP 3 HA PRO 3 5.080 4.981 -2.272 19 1HB HYP 3 1HB PRO 3 5.580 2.291 -3.535 20 2HB HYP 3 2HB PRO 3 5.005 3.790 -4.263 21 1HD HYP 3 1HD PRO 3 8.037 2.383 -2.414 22 2HD HYP 3 2HD PRO 3 8.776 4.022 -2.123 23 HOD HYP 3 HG2 PRO 3 8.278 5.449 -4.159 24 HG HYP 3 HG PRO 3 7.842 3.387 -4.845 25 H CYS 4 H CYS 4 2.808 4.215 -2.257 26 HA CYS 4 HA CYS 4 1.781 2.119 -0.527 27 1HB CYS 4 2HB CYS 4 0.468 4.058 -1.636 28 2HB CYS 4 1HB CYS 4 0.308 2.918 -3.101 29 H CYS 5 H CYS 5 2.538 1.744 -3.852 30 HA CYS 5 HA CYS 5 1.251 -1.141 -4.057 31 1HB CYS 5 1HB CYS 5 1.138 1.087 -5.747 32 2HB CYS 5 2HB CYS 5 2.621 0.197 -6.412 33 H LEU 6 H LEU 6 4.045 -0.448 -3.520 34 HA LEU 6 HA LEU 6 5.504 -2.583 -5.042 35 1HB LEU 6 2HB LEU 6 5.902 -0.122 -5.212 36 2HB LEU 6 1HB LEU 6 6.497 -0.148 -3.538 37 HG LEU 6 HG LEU 6 8.570 -1.216 -4.207 38 1HD1 LEU 6 3HD2 LEU 6 7.760 -2.632 -6.171 39 2HD1 LEU 6 2HD2 LEU 6 7.576 -1.167 -7.155 40 3HD1 LEU 6 1HD2 LEU 6 9.202 -1.687 -6.606 41 1HD2 LEU 6 2HD1 LEU 6 8.456 1.227 -4.267 42 2HD2 LEU 6 3HD1 LEU 6 9.576 0.643 -5.507 43 3HD2 LEU 6 1HD1 LEU 6 7.934 1.201 -5.963 44 H TYR 7 H TYR 7 7.039 -3.860 -4.264 45 HA TYR 7 HA TYR 7 8.487 -5.219 -2.968 46 1HB TYR 7 1HB TYR 7 7.733 -3.501 -0.847 47 2HB TYR 7 2HB TYR 7 8.784 -4.910 -0.484 48 HD1 TYR 7 HD2 TYR 7 11.107 -5.085 -1.522 49 HD2 TYR 7 HD1 TYR 7 8.815 -1.443 -1.785 50 HE1 TYR 7 HE2 TYR 7 13.105 -3.838 -2.116 51 HE2 TYR 7 HE1 TYR 7 10.838 -0.244 -2.375 52 HH TYR 7 HH TYR 7 13.005 -0.350 -2.748 53 H GLY 8 H GLY 8 5.466 -5.102 -2.423 54 1HA GLY 8 2HA GLY 8 4.042 -6.966 -2.896 55 2HA GLY 8 1HA GLY 8 5.366 -8.082 -2.366 56 H LYS 9 H LYS 9 4.560 -5.932 0.091 57 HA LYS 9 HA LYS 9 2.335 -7.823 1.287 58 1HB LYS 9 2HB LYS 9 4.604 -8.105 2.445 59 2HB LYS 9 1HB LYS 9 4.503 -6.430 2.970 60 1HG LYS 9 1HG LYS 9 2.321 -7.029 4.202 61 2HG LYS 9 2HG LYS 9 2.506 -8.669 3.640 62 1HD LYS 9 1HD LYS 9 3.291 -8.877 5.793 63 2HD LYS 9 2HD LYS 9 4.798 -8.778 4.907 64 1HE LYS 9 2HE LYS 9 4.973 -6.309 5.590 65 2HE LYS 9 1HE LYS 9 3.457 -6.477 6.493 66 1HZ LYS 9 1HZ LYS 9 4.528 -8.212 7.845 67 2HZ LYS 9 2HZ LYS 9 5.940 -8.054 7.002 68 3HZ LYS 9 3HZ LYS 9 5.385 -6.802 7.927 69 H CYS 10 H CYS 10 0.480 -6.466 1.291 70 HA CYS 10 HA CYS 10 0.450 -3.987 0.292 71 1HB CYS 10 2HB CYS 10 -1.227 -5.224 -0.076 72 2HB CYS 10 1HB CYS 10 -1.792 -5.613 1.427 73 H ARG 11 H ARG 11 1.996 -2.296 1.662 74 HA ARG 11 HA ARG 11 1.690 -0.630 3.549 75 1HB ARG 11 1HB ARG 11 1.458 -0.015 0.867 76 2HB ARG 11 2HB ARG 11 1.980 0.947 1.958 77 1HG ARG 11 1HG ARG 11 3.972 0.617 1.015 78 2HG ARG 11 2HG ARG 11 4.091 -0.338 2.472 79 1HD ARG 11 1HD ARG 11 5.117 -1.360 0.373 80 2HD ARG 11 2HD ARG 11 3.974 -2.424 1.208 81 HE ARG 11 HE ARG 11 2.724 -0.717 -0.766 82 1HH1 ARG 11 2HH1 ARG 11 4.241 -3.978 -0.495 83 2HH1 ARG 11 1HH1 ARG 11 2.919 -4.725 -1.525 84 1HH2 ARG 11 1HH2 ARG 11 1.253 -1.805 -2.020 85 2HH2 ARG 11 2HH2 ARG 11 1.395 -3.612 -2.302 86 H ARG 12 H ARG 12 0.098 0.333 4.360 87 HA ARG 12 HA ARG 12 -1.847 1.818 3.003 88 1HB ARG 12 1HB ARG 12 -3.983 1.248 4.086 89 2HB ARG 12 2HB ARG 12 -3.076 -0.232 3.653 90 1HG ARG 12 1HG ARG 12 -2.382 -0.597 5.873 91 2HG ARG 12 2HG ARG 12 -3.224 0.859 6.443 92 1HD ARG 12 1HD ARG 12 -5.440 -0.080 6.098 93 2HD ARG 12 2HD ARG 12 -4.856 -1.374 5.037 94 HE ARG 12 HE ARG 12 -3.548 -2.247 7.085 95 1HH1 ARG 12 2HH2 ARG 12 -6.762 -0.672 7.534 96 2HH1 ARG 12 1HH2 ARG 12 -7.034 -1.659 9.056 97 1HH2 ARG 12 1HH1 ARG 12 -4.015 -3.285 8.844 98 2HH2 ARG 12 2HH1 ARG 12 -5.597 -3.022 9.736 99 H TYR 13 H TYR 13 -0.231 3.321 3.392 100 HA TYR 13 HA TYR 13 0.251 4.154 6.299 101 1HB TYR 13 1HB TYR 13 2.664 4.481 5.463 102 2HB TYR 13 2HB TYR 13 2.255 2.953 5.103 103 HD1 TYR 13 HD1 TYR 13 0.987 3.460 2.126 104 HD2 TYR 13 HD2 TYR 13 4.323 5.259 4.175 105 HE1 TYR 13 HE1 TYR 13 1.855 4.410 0.061 106 HE2 TYR 13 HE2 TYR 13 5.167 6.051 2.100 107 HH TYR 13 HH TYR 13 3.390 5.567 -0.938 108 HA HYP 14 HA PRO 14 1.040 8.913 6.151 109 1HB HYP 14 1HB PRO 14 3.300 7.214 4.842 110 2HB HYP 14 2HB PRO 14 3.571 8.811 5.437 111 1HD HYP 14 1HD PRO 14 2.066 5.338 7.133 112 2HD HYP 14 2HD PRO 14 1.299 6.643 8.080 113 HOD HYP 14 HG2 PRO 14 3.904 8.821 7.823 114 HG HYP 14 HG PRO 14 4.005 6.675 7.059 115 H GLY 15 H GLY 15 0.464 7.190 3.090 116 1HA GLY 15 2HA GLY 15 0.193 9.617 1.649 117 2HA GLY 15 1HA GLY 15 1.875 8.661 1.405 118 H CYS 16 H CYS 16 -1.230 6.983 1.819 119 HA CYS 16 HA CYS 16 -1.129 6.044 -1.165 120 1HB CYS 16 1HB CYS 16 -0.326 4.469 0.502 121 2HB CYS 16 2HB CYS 16 -1.780 4.581 1.546 122 H SER 17 H SER 17 -3.239 7.268 1.328 123 HA SER 17 HA SER 17 -4.486 4.925 1.297 124 1HB SER 17 1HB SER 17 -4.542 6.575 3.253 125 2HB SER 17 2HB SER 17 -5.874 7.425 2.453 126 HG SER 17 HG SER 17 -7.059 5.464 2.606 127 H SER 18 H SER 18 -5.401 6.815 -0.780 128 HA SER 18 HA SER 18 -8.094 5.601 -1.663 129 1HB SER 18 1HB SER 18 -6.262 7.520 -3.205 130 2HB SER 18 2HB SER 18 -7.785 6.864 -3.821 131 HG SER 18 HG SER 18 -8.823 7.740 -1.994 132 H ALA 19 H ALA 19 -4.671 5.223 -2.529 133 HA ALA 19 HA ALA 19 -4.913 3.979 -4.967 134 1HB ALA 19 3HB ALA 19 -2.907 5.076 -4.166 135 2HB ALA 19 2HB ALA 19 -2.536 3.687 -3.111 136 3HB ALA 19 1HB ALA 19 -2.553 3.481 -4.869 137 H SER 20 H SER 20 -6.609 2.447 -4.260 138 HA SER 20 HA SER 20 -6.443 -0.034 -3.051 139 1HB SER 20 2HB SER 20 -7.952 0.451 -5.657 140 2HB SER 20 1HB SER 20 -8.295 -0.655 -4.290 141 HG SER 20 HG SER 20 -9.592 1.228 -4.200 142 H CYS 21 H CYS 21 -4.626 0.307 -5.366 143 HA CYS 21 HA CYS 21 -3.542 -1.801 -6.918 144 1HB CYS 21 2HB CYS 21 -2.120 -0.040 -6.016 145 2HB CYS 21 1HB CYS 21 -2.275 -0.653 -4.353 146 H CYS 22 H CYS 22 -4.243 -2.380 -3.550 147 HA CYS 22 HA CYS 22 -3.305 -5.254 -3.641 148 1HB CYS 22 1HB CYS 22 -2.540 -4.887 -1.590 149 2HB CYS 22 2HB CYS 22 -2.701 -3.071 -1.998 150 H GLN 23 H GLN 23 -6.004 -3.824 -1.899 151 HA GLN 23 HA GLN 23 -8.135 -5.150 -1.348 152 1HB GLN 23 1HB GLN 23 -7.842 -3.158 -3.544 153 2HB GLN 23 2HB GLN 23 -9.382 -3.381 -2.399 154 1HG GLN 23 2HG GLN 23 -6.673 -2.198 -1.596 155 2HG GLN 23 1HG GLN 23 -8.046 -1.254 -2.122 156 1HE2 GLN 23 2HE2 GLN 23 -9.749 -1.626 1.077 157 2HE2 GLN 23 1HE2 GLN 23 -9.871 -1.084 -0.671 158 H ARG 24 H ARG 24 -9.965 -6.137 -2.348 159 HA ARG 24 HA ARG 24 -9.861 -7.065 -5.223 160 1HB ARG 24 1HB ARG 24 -8.768 -8.939 -3.895 161 2HB ARG 24 2HB ARG 24 -10.220 -9.031 -2.893 162 1HG ARG 24 1HG ARG 24 -11.506 -9.693 -5.046 163 2HG ARG 24 2HG ARG 24 -9.987 -9.596 -5.919 164 1HD ARG 24 1HD ARG 24 -10.243 -11.898 -5.549 165 2HD ARG 24 2HD ARG 24 -9.063 -11.457 -4.329 166 HE ARG 24 HE ARG 24 -10.756 -11.808 -2.573 167 1HH1 ARG 24 2HH2 ARG 24 -12.248 -12.490 -5.777 168 2HH1 ARG 24 1HH2 ARG 24 -13.628 -13.349 -4.926 169 1HH2 ARG 24 1HH1 ARG 24 -12.365 -12.798 -1.780 170 2HH2 ARG 24 2HH1 ARG 24 -13.685 -13.507 -2.839 171 1HN NH2 25 1HC ARG 24 -11.739 -6.018 -5.791 172 2HN NH2 25 2HC ARG 24 -13.283 -5.993 -4.799 No H/Q in entry = 172 Start of MODEL 8 1 1H HIS 1 3H HIS 1 9.159 6.153 4.762 2 2H HIS 1 2H HIS 1 7.510 6.062 4.811 3 3H HIS 1 1H HIS 1 8.417 5.207 5.896 4 HA HIS 1 HA HIS 1 9.396 3.898 4.210 5 1HB HIS 1 1HB HIS 1 6.279 4.100 4.230 6 2HB HIS 1 2HB HIS 1 6.960 2.696 3.460 7 HD1 HIS 1 HD1 HIS 1 4.914 2.770 6.039 8 HD2 HIS 1 HD2 HIS 1 9.084 1.746 5.829 9 HE1 HIS 1 HE1 HIS 1 5.549 1.192 7.954 10 HE2 HIS 1 HE2 HIS 1 8.022 0.483 7.908 11 HA HYP 2 HA PRO 2 8.924 5.432 -0.263 12 1HB HYP 2 1HB PRO 2 7.542 3.001 -1.391 13 2HB HYP 2 2HB PRO 2 9.022 3.745 -1.951 14 1HD HYP 2 1HD PRO 2 7.825 1.971 1.256 15 2HD HYP 2 2HD PRO 2 9.483 2.252 1.922 16 HOD HYP 2 HG2 PRO 2 10.716 3.754 0.147 17 HG HYP 2 HG PRO 2 9.234 1.452 -0.601 18 HA HYP 3 HA PRO 3 3.972 5.506 -1.245 19 1HB HYP 3 1HB PRO 3 4.747 3.677 -3.502 20 2HB HYP 3 2HB PRO 3 3.446 4.823 -3.339 21 1HD HYP 3 1HD PRO 3 7.258 4.777 -3.262 22 2HD HYP 3 2HD PRO 3 7.368 6.471 -2.587 23 HOD HYP 3 HG2 PRO 3 4.082 7.234 -3.990 24 HG HYP 3 HG PRO 3 5.657 5.948 -4.933 25 H CYS 4 H CYS 4 2.387 3.854 -0.731 26 HA CYS 4 HA CYS 4 2.876 1.378 0.530 27 1HB CYS 4 1HB CYS 4 0.300 1.361 -0.771 28 2HB CYS 4 2HB CYS 4 0.660 2.627 0.606 29 H CYS 5 H CYS 5 2.090 1.769 -2.822 30 HA CYS 5 HA CYS 5 1.557 -1.281 -3.282 31 1HB CYS 5 1HB CYS 5 0.657 0.953 -4.666 32 2HB CYS 5 2HB CYS 5 2.153 0.515 -5.658 33 H LEU 6 H LEU 6 4.242 -0.118 -3.175 34 HA LEU 6 HA LEU 6 5.863 -2.120 -4.744 35 1HB LEU 6 1HB LEU 6 6.508 0.423 -3.892 36 2HB LEU 6 2HB LEU 6 6.814 -0.370 -2.421 37 HG LEU 6 HG LEU 6 8.735 0.119 -3.632 38 1HD1 LEU 6 1HD2 LEU 6 9.045 -1.897 -2.437 39 2HD1 LEU 6 2HD2 LEU 6 8.917 -2.800 -3.968 40 3HD1 LEU 6 3HD2 LEU 6 10.232 -1.594 -3.737 41 1HD2 LEU 6 1HD1 LEU 6 7.842 0.314 -5.983 42 2HD2 LEU 6 3HD1 LEU 6 9.456 -0.420 -5.933 43 3HD2 LEU 6 2HD1 LEU 6 8.009 -1.450 -6.149 44 H TYR 7 H TYR 7 7.368 -3.183 -3.369 45 HA TYR 7 HA TYR 7 8.035 -5.159 -2.158 46 1HB TYR 7 1HB TYR 7 6.307 -3.913 -0.248 47 2HB TYR 7 2HB TYR 7 7.323 -5.307 0.229 48 HD1 TYR 7 HD1 TYR 7 9.931 -5.113 -0.174 49 HD2 TYR 7 HD2 TYR 7 7.342 -1.677 0.063 50 HE1 TYR 7 HE1 TYR 7 11.810 -3.712 0.489 51 HE2 TYR 7 HE2 TYR 7 9.236 -0.334 0.748 52 HH TYR 7 HH TYR 7 11.394 -0.255 1.166 53 H GLY 8 H GLY 8 5.165 -4.987 -3.048 54 1HA GLY 8 2HA GLY 8 3.565 -6.598 -3.948 55 2HA GLY 8 1HA GLY 8 4.673 -7.909 -3.359 56 H LYS 9 H LYS 9 3.459 -5.612 -0.946 57 HA LYS 9 HA LYS 9 1.327 -7.668 0.027 58 1HB LYS 9 1HB LYS 9 3.697 -8.022 1.139 59 2HB LYS 9 2HB LYS 9 3.466 -6.472 1.890 60 1HG LYS 9 1HG LYS 9 2.754 -7.829 3.592 61 2HG LYS 9 2HG LYS 9 1.203 -7.431 2.880 62 1HD LYS 9 1HD LYS 9 1.225 -9.661 1.640 63 2HD LYS 9 2HD LYS 9 2.778 -10.048 2.380 64 1HE LYS 9 2HE LYS 9 1.708 -9.970 4.679 65 2HE LYS 9 1HE LYS 9 0.146 -9.581 3.935 66 1HZ LYS 9 3HZ LYS 9 1.724 -12.057 3.411 67 2HZ LYS 9 2HZ LYS 9 0.365 -11.957 4.346 68 3HZ LYS 9 1HZ LYS 9 0.269 -11.695 2.718 69 H CYS 10 H CYS 10 -0.481 -6.491 0.916 70 HA CYS 10 HA CYS 10 -1.065 -4.164 0.246 71 1HB CYS 10 2HB CYS 10 -2.384 -6.061 2.305 72 2HB CYS 10 1HB CYS 10 -2.990 -4.986 1.075 73 H ARG 11 H ARG 11 0.749 -2.509 1.787 74 HA ARG 11 HA ARG 11 -0.387 -1.550 4.002 75 1HB ARG 11 2HB ARG 11 1.509 -0.077 3.534 76 2HB ARG 11 1HB ARG 11 1.738 -1.660 3.900 77 1HG ARG 11 1HG ARG 11 2.142 -2.247 1.436 78 2HG ARG 11 2HG ARG 11 1.931 -0.589 1.012 79 1HD ARG 11 1HD ARG 11 4.182 -1.842 0.999 80 2HD ARG 11 2HD ARG 11 4.132 -0.159 1.494 81 HE ARG 11 HE ARG 11 3.871 -1.954 3.760 82 1HH1 ARG 11 2HH1 ARG 11 6.468 -0.470 1.748 83 2HH1 ARG 11 1HH1 ARG 11 7.669 -0.659 3.123 84 1HH2 ARG 11 1HH2 ARG 11 5.407 -2.157 5.228 85 2HH2 ARG 11 2HH2 ARG 11 7.110 -1.540 4.937 86 H ARG 12 H ARG 12 -1.468 0.221 4.068 87 HA ARG 12 HA ARG 12 -1.889 2.167 2.017 88 1HB ARG 12 1HB ARG 12 -4.343 2.389 2.171 89 2HB ARG 12 2HB ARG 12 -3.859 0.680 1.982 90 1HG ARG 12 2HG ARG 12 -4.197 0.219 4.275 91 2HG ARG 12 1HG ARG 12 -4.705 1.888 4.602 92 1HD ARG 12 2HD ARG 12 -6.790 1.681 3.376 93 2HD ARG 12 1HD ARG 12 -6.274 0.222 2.512 94 HE ARG 12 HE ARG 12 -6.185 -0.927 4.822 95 1HH1 ARG 12 2HH2 ARG 12 -8.668 1.607 4.167 96 2HH1 ARG 12 1HH2 ARG 12 -9.787 0.827 5.393 97 1HH2 ARG 12 1HH1 ARG 12 -7.580 -1.681 6.189 98 2HH2 ARG 12 2HH1 ARG 12 -9.215 -0.890 6.447 99 H TYR 13 H TYR 13 -0.158 3.039 3.167 100 HA TYR 13 HA TYR 13 -0.628 4.117 5.946 101 1HB TYR 13 1HB TYR 13 2.136 4.012 5.728 102 2HB TYR 13 2HB TYR 13 1.419 2.513 5.722 103 HD1 TYR 13 HD2 TYR 13 2.004 5.160 2.932 104 HD2 TYR 13 HD1 TYR 13 3.093 1.301 4.535 105 HE1 TYR 13 HE2 TYR 13 3.807 5.002 1.356 106 HE2 TYR 13 HE1 TYR 13 4.932 1.235 2.981 107 HH TYR 13 HH TYR 13 5.729 3.870 0.855 108 HA HYP 14 HA PRO 14 1.726 8.530 6.090 109 1HB HYP 14 1HB PRO 14 3.235 6.088 5.037 110 2HB HYP 14 2HB PRO 14 4.121 7.437 5.733 111 1HD HYP 14 1HD PRO 14 1.197 4.963 7.332 112 2HD HYP 14 2HD PRO 14 0.854 6.583 8.003 113 HOD HYP 14 HG2 PRO 14 4.153 7.435 8.124 114 HG HYP 14 HG PRO 14 3.457 5.391 7.388 115 H GLY 15 H GLY 15 0.116 8.165 3.982 116 1HA GLY 15 1HA GLY 15 -0.402 9.959 2.425 117 2HA GLY 15 2HA GLY 15 1.496 10.054 2.144 118 H CYS 16 H CYS 16 -0.862 7.572 2.140 119 HA CYS 16 HA CYS 16 -0.338 6.683 -0.825 120 1HB CYS 16 1HB CYS 16 0.420 5.081 0.931 121 2HB CYS 16 2HB CYS 16 -1.122 5.175 1.843 122 H SER 17 H SER 17 -2.836 7.656 1.337 123 HA SER 17 HA SER 17 -3.821 5.182 1.297 124 1HB SER 17 2HB SER 17 -5.475 5.881 3.038 125 2HB SER 17 1HB SER 17 -3.950 6.714 3.274 126 HG SER 17 HG SER 17 -5.743 8.100 3.369 127 H SER 18 H SER 18 -4.647 6.741 -0.962 128 HA SER 18 HA SER 18 -7.404 5.644 -1.757 129 1HB SER 18 2HB SER 18 -6.568 7.782 -2.837 130 2HB SER 18 1HB SER 18 -5.210 6.878 -3.533 131 HG SER 18 HG SER 18 -6.976 7.104 -4.941 132 H ALA 19 H ALA 19 -4.121 4.500 -1.857 133 HA ALA 19 HA ALA 19 -4.069 2.913 -4.098 134 1HB ALA 19 1HB ALA 19 -2.060 3.450 -2.710 135 2HB ALA 19 2HB ALA 19 -2.504 2.151 -1.598 136 3HB ALA 19 3HB ALA 19 -2.072 1.756 -3.260 137 H SER 20 H SER 20 -6.307 1.968 -3.796 138 HA SER 20 HA SER 20 -6.907 -0.536 -2.749 139 1HB SER 20 2HB SER 20 -7.537 0.258 -5.653 140 2HB SER 20 1HB SER 20 -8.240 -0.982 -4.602 141 HG SER 20 HG SER 20 -9.442 0.975 -4.591 142 H CYS 21 H CYS 21 -4.446 -0.199 -5.098 143 HA CYS 21 HA CYS 21 -4.458 -2.356 -6.830 144 1HB CYS 21 1HB CYS 21 -2.196 -2.124 -7.082 145 2HB CYS 21 2HB CYS 21 -2.636 -0.499 -6.701 146 H CYS 22 H CYS 22 -4.524 -3.095 -3.674 147 HA CYS 22 HA CYS 22 -3.262 -5.876 -3.756 148 1HB CYS 22 1HB CYS 22 -2.812 -4.760 -1.827 149 2HB CYS 22 2HB CYS 22 -4.480 -4.133 -1.478 150 H GLN 23 H GLN 23 -6.528 -4.832 -2.821 151 HA GLN 23 HA GLN 23 -8.516 -6.444 -3.194 152 1HB GLN 23 1HB GLN 23 -8.033 -3.856 -4.630 153 2HB GLN 23 2HB GLN 23 -9.721 -4.543 -3.998 154 1HG GLN 23 1HG GLN 23 -7.435 -3.515 -2.216 155 2HG GLN 23 2HG GLN 23 -8.647 -2.469 -2.857 156 1HE2 GLN 23 1HE2 GLN 23 -11.158 -3.675 -0.483 157 2HE2 GLN 23 2HE2 GLN 23 -10.816 -2.669 -1.979 158 H ARG 24 H ARG 24 -9.884 -7.208 -4.919 159 HA ARG 24 HA ARG 24 -8.853 -7.280 -7.759 160 1HB ARG 24 2HB ARG 24 -9.532 -9.794 -6.041 161 2HB ARG 24 1HB ARG 24 -9.730 -9.759 -7.750 162 1HG ARG 24 2HG ARG 24 -7.272 -9.231 -8.079 163 2HG ARG 24 1HG ARG 24 -7.071 -9.252 -6.335 164 1HD ARG 24 1HD ARG 24 -6.279 -11.361 -6.996 165 2HD ARG 24 2HD ARG 24 -7.873 -11.741 -6.358 166 HE ARG 24 HE ARG 24 -8.229 -11.358 -9.194 167 1HH1 ARG 24 1HH2 ARG 24 -6.337 -13.695 -7.210 168 2HH1 ARG 24 2HH2 ARG 24 -6.459 -14.916 -8.574 169 1HH2 ARG 24 2HH1 ARG 24 -8.272 -12.833 -10.615 170 2HH2 ARG 24 1HH1 ARG 24 -7.470 -14.462 -10.348 171 1HN NH2 25 1HC ARG 24 -12.318 -6.591 -8.377 172 2HN NH2 25 2HC ARG 24 -10.552 -6.395 -8.831 No H/Q in entry = 172 Start of MODEL 9 1 1H HIS 1 2H HIS 1 9.209 5.474 4.133 2 2H HIS 1 3H HIS 1 7.561 5.582 4.179 3 3H HIS 1 1H HIS 1 8.401 5.183 5.545 4 HA HIS 1 HA HIS 1 9.202 3.147 4.549 5 1HB HIS 1 2HB HIS 1 6.127 3.358 4.189 6 2HB HIS 1 1HB HIS 1 6.816 1.903 4.761 7 HD1 HIS 1 HD1 HIS 1 4.664 2.184 6.367 8 HD2 HIS 1 HD2 HIS 1 8.283 4.283 7.275 9 HE1 HIS 1 HE1 HIS 1 4.709 2.855 8.861 10 HE2 HIS 1 HE2 HIS 1 6.868 4.097 9.516 11 HA HYP 2 HA PRO 2 9.187 2.574 -0.013 12 1HB HYP 2 1HB PRO 2 6.792 0.918 -0.630 13 2HB HYP 2 2HB PRO 2 8.465 0.509 -0.900 14 1HD HYP 2 1HD PRO 2 6.566 1.087 2.542 15 2HD HYP 2 2HD PRO 2 8.233 0.718 3.133 16 HOD HYP 2 HG2 PRO 2 9.811 0.292 1.233 17 HG HYP 2 HG PRO 2 7.180 -0.742 1.112 18 HA HYP 3 HA PRO 3 5.209 4.576 -2.408 19 1HB HYP 3 1HB PRO 3 5.375 1.820 -3.624 20 2HB HYP 3 2HB PRO 3 4.811 3.304 -4.368 21 1HD HYP 3 1HD PRO 3 7.959 1.791 -2.841 22 2HD HYP 3 2HD PRO 3 8.778 3.399 -2.594 23 HOD HYP 3 HG2 PRO 3 6.898 5.082 -3.680 24 HG HYP 3 HG PRO 3 7.548 2.761 -5.201 25 H CYS 4 H CYS 4 2.923 4.124 -2.207 26 HA CYS 4 HA CYS 4 1.658 2.436 -0.211 27 1HB CYS 4 2HB CYS 4 0.536 4.300 -1.613 28 2HB CYS 4 1HB CYS 4 0.274 2.985 -2.897 29 H CYS 5 H CYS 5 2.296 1.506 -3.545 30 HA CYS 5 HA CYS 5 1.533 -1.473 -2.835 31 1HB CYS 5 1HB CYS 5 0.793 0.048 -5.020 32 2HB CYS 5 2HB CYS 5 2.197 -0.921 -5.730 33 H LEU 6 H LEU 6 2.908 -3.265 -3.584 34 HA LEU 6 HA LEU 6 5.800 -2.914 -4.217 35 1HB LEU 6 2HB LEU 6 4.508 -3.508 -1.649 36 2HB LEU 6 1HB LEU 6 4.745 -4.993 -2.354 37 HG LEU 6 HG LEU 6 7.319 -4.117 -2.484 38 1HD1 LEU 6 3HD1 LEU 6 6.904 -1.803 -1.770 39 2HD1 LEU 6 1HD1 LEU 6 6.306 -2.393 -0.207 40 3HD1 LEU 6 2HD1 LEU 6 8.016 -2.641 -0.663 41 1HD2 LEU 6 1HD2 LEU 6 6.717 -6.119 -1.446 42 2HD2 LEU 6 2HD2 LEU 6 7.874 -5.218 -0.450 43 3HD2 LEU 6 3HD2 LEU 6 6.119 -5.250 -0.009 44 H TYR 7 H TYR 7 6.460 -4.982 -5.059 45 HA TYR 7 HA TYR 7 4.977 -6.413 -6.874 46 1HB TYR 7 1HB TYR 7 7.101 -8.027 -5.711 47 2HB TYR 7 2HB TYR 7 6.661 -7.875 -7.367 48 HD1 TYR 7 HD1 TYR 7 7.491 -5.848 -8.732 49 HD2 TYR 7 HD2 TYR 7 8.817 -6.527 -4.686 50 HE1 TYR 7 HE1 TYR 7 9.280 -4.228 -9.008 51 HE2 TYR 7 HE2 TYR 7 10.578 -4.911 -5.005 52 HH TYR 7 HH TYR 7 11.001 -3.202 -8.097 53 H GLY 8 H GLY 8 4.959 -6.925 -3.823 54 1HA GLY 8 1HA GLY 8 3.531 -9.586 -3.757 55 2HA GLY 8 2HA GLY 8 5.032 -9.185 -2.824 56 H LYS 9 H LYS 9 3.764 -6.631 -1.525 57 HA LYS 9 HA LYS 9 1.607 -7.998 0.221 58 1HB LYS 9 2HB LYS 9 4.046 -8.658 1.046 59 2HB LYS 9 1HB LYS 9 4.221 -6.994 1.506 60 1HG LYS 9 1HG LYS 9 3.546 -7.849 3.515 61 2HG LYS 9 2HG LYS 9 1.990 -7.305 2.929 62 1HD LYS 9 2HD LYS 9 1.460 -9.676 2.165 63 2HD LYS 9 1HD LYS 9 3.026 -10.215 2.771 64 1HE LYS 9 2HE LYS 9 2.354 -9.541 5.123 65 2HE LYS 9 1HE LYS 9 0.779 -8.999 4.514 66 1HZ LYS 9 2HZ LYS 9 1.833 -11.781 4.299 67 2HZ LYS 9 1HZ LYS 9 0.671 -11.266 5.355 68 3HZ LYS 9 3HZ LYS 9 0.366 -11.276 3.732 69 H CYS 10 H CYS 10 0.220 -6.296 1.045 70 HA CYS 10 HA CYS 10 0.089 -3.971 0.140 71 1HB CYS 10 2HB CYS 10 -1.276 -5.281 2.605 72 2HB CYS 10 1HB CYS 10 -1.825 -4.222 1.344 73 H ARG 11 H ARG 11 1.485 -1.753 1.399 74 HA ARG 11 HA ARG 11 0.461 -1.243 3.822 75 1HB ARG 11 2HB ARG 11 1.805 0.694 3.385 76 2HB ARG 11 1HB ARG 11 2.551 -0.722 3.554 77 1HG ARG 11 2HG ARG 11 2.146 0.547 0.806 78 2HG ARG 11 1HG ARG 11 3.458 1.038 1.815 79 1HD ARG 11 2HD ARG 11 3.098 -1.872 0.782 80 2HD ARG 11 1HD ARG 11 4.184 -0.663 0.060 81 HE ARG 11 HE ARG 11 4.640 -0.514 2.774 82 1HH1 ARG 11 2HH1 ARG 11 4.584 -3.567 0.903 83 2HH1 ARG 11 1HH1 ARG 11 5.430 -4.436 2.280 84 1HH2 ARG 11 1HH2 ARG 11 5.842 -1.589 4.155 85 2HH2 ARG 11 2HH2 ARG 11 6.086 -3.399 3.977 86 H ARG 12 H ARG 12 -1.129 0.077 4.039 87 HA ARG 12 HA ARG 12 -2.205 1.923 2.140 88 1HB ARG 12 1HB ARG 12 -4.580 1.679 2.763 89 2HB ARG 12 2HB ARG 12 -3.846 0.109 2.390 90 1HG ARG 12 2HG ARG 12 -3.649 -0.317 4.857 91 2HG ARG 12 1HG ARG 12 -4.453 1.236 5.119 92 1HD ARG 12 2HD ARG 12 -6.218 -0.340 5.405 93 2HD ARG 12 1HD ARG 12 -6.507 0.285 3.786 94 HE ARG 12 HE ARG 12 -5.495 -2.483 4.510 95 1HH1 ARG 12 1HH2 ARG 12 -6.370 -0.331 1.758 96 2HH1 ARG 12 2HH2 ARG 12 -6.394 -1.795 0.653 97 1HH2 ARG 12 2HH1 ARG 12 -5.562 -4.006 3.146 98 2HH2 ARG 12 1HH1 ARG 12 -5.972 -3.712 1.382 99 H TYR 13 H TYR 13 -0.590 3.271 2.889 100 HA TYR 13 HA TYR 13 -0.546 4.031 5.844 101 1HB TYR 13 1HB TYR 13 2.071 4.211 5.215 102 2HB TYR 13 2HB TYR 13 1.531 2.654 5.018 103 HD1 TYR 13 HD1 TYR 13 0.582 4.787 2.140 104 HD2 TYR 13 HD2 TYR 13 3.952 2.802 3.902 105 HE1 TYR 13 HE1 TYR 13 1.940 5.339 0.215 106 HE2 TYR 13 HE2 TYR 13 5.284 3.414 2.012 107 HH TYR 13 HH TYR 13 5.363 4.871 0.159 108 HA HYP 14 HA PRO 14 0.983 8.716 5.840 109 1HB HYP 14 1HB PRO 14 2.837 6.672 4.516 110 2HB HYP 14 2HB PRO 14 3.490 8.152 5.217 111 1HD HYP 14 1HD PRO 14 1.307 5.043 6.906 112 2HD HYP 14 2HD PRO 14 0.746 6.527 7.736 113 HOD HYP 14 HG2 PRO 14 2.221 8.359 7.623 114 HG HYP 14 HG PRO 14 3.442 5.933 6.778 115 H GLY 15 H GLY 15 -0.712 8.079 3.804 116 1HA GLY 15 1HA GLY 15 -1.714 9.794 2.412 117 2HA GLY 15 2HA GLY 15 0.090 10.348 2.054 118 H CYS 16 H CYS 16 -1.587 7.371 1.948 119 HA CYS 16 HA CYS 16 -1.236 6.872 -1.132 120 1HB CYS 16 1HB CYS 16 -0.464 5.152 0.331 121 2HB CYS 16 2HB CYS 16 -1.901 5.151 1.438 122 H SER 17 H SER 17 -3.583 7.753 1.145 123 HA SER 17 HA SER 17 -4.656 5.315 0.999 124 1HB SER 17 1HB SER 17 -4.649 6.757 3.072 125 2HB SER 17 2HB SER 17 -6.008 7.695 2.426 126 HG SER 17 HG SER 17 -5.966 4.913 3.010 127 H SER 18 H SER 18 -5.560 7.140 -1.056 128 HA SER 18 HA SER 18 -8.201 5.949 -2.048 129 1HB SER 18 2HB SER 18 -7.750 7.005 -4.186 130 2HB SER 18 1HB SER 18 -7.356 8.192 -2.934 131 HG SER 18 HG SER 18 -5.506 6.520 -4.240 132 H ALA 19 H ALA 19 -4.846 5.628 -2.820 133 HA ALA 19 HA ALA 19 -4.984 3.579 -4.703 134 1HB ALA 19 2HB ALA 19 -3.006 4.963 -4.569 135 2HB ALA 19 1HB ALA 19 -2.400 3.986 -3.198 136 3HB ALA 19 3HB ALA 19 -2.653 3.221 -4.758 137 H SER 20 H SER 20 -6.383 2.195 -3.382 138 HA SER 20 HA SER 20 -5.803 0.027 -1.707 139 1HB SER 20 1HB SER 20 -7.669 -0.918 -2.425 140 2HB SER 20 2HB SER 20 -7.854 0.094 -3.842 141 HG SER 20 HG SER 20 -6.490 -2.333 -3.686 142 H CYS 21 H CYS 21 -4.778 -0.053 -4.887 143 HA CYS 21 HA CYS 21 -4.001 -2.275 -6.201 144 1HB CYS 21 1HB CYS 21 -2.736 -0.378 -6.649 145 2HB CYS 21 2HB CYS 21 -1.983 -0.300 -5.052 146 H CYS 22 H CYS 22 -4.604 -3.020 -3.428 147 HA CYS 22 HA CYS 22 -2.910 -5.576 -3.260 148 1HB CYS 22 1HB CYS 22 -2.240 -4.366 -1.515 149 2HB CYS 22 2HB CYS 22 -3.821 -3.482 -1.190 150 H GLN 23 H GLN 23 -5.904 -4.965 -1.604 151 HA GLN 23 HA GLN 23 -8.000 -6.422 -1.800 152 1HB GLN 23 1HB GLN 23 -7.627 -3.722 -3.044 153 2HB GLN 23 2HB GLN 23 -9.216 -4.407 -2.192 154 1HG GLN 23 1HG GLN 23 -6.606 -3.585 -0.821 155 2HG GLN 23 2HG GLN 23 -7.966 -2.529 -1.039 156 1HE2 GLN 23 2HE2 GLN 23 -9.867 -4.080 1.654 157 2HE2 GLN 23 1HE2 GLN 23 -9.880 -2.909 0.241 158 H ARG 24 H ARG 24 -9.678 -6.961 -3.291 159 HA ARG 24 HA ARG 24 -9.256 -6.715 -6.270 160 1HB ARG 24 1HB ARG 24 -8.205 -8.947 -5.650 161 2HB ARG 24 2HB ARG 24 -9.744 -9.426 -4.920 162 1HG ARG 24 2HG ARG 24 -10.791 -9.222 -7.273 163 2HG ARG 24 1HG ARG 24 -9.206 -8.782 -7.910 164 1HD ARG 24 2HD ARG 24 -8.295 -11.041 -7.190 165 2HD ARG 24 1HD ARG 24 -9.892 -11.477 -6.555 166 HE ARG 24 HE ARG 24 -10.413 -10.719 -9.242 167 1HH1 ARG 24 2HH2 ARG 24 -8.274 -13.253 -7.834 168 2HH1 ARG 24 1HH2 ARG 24 -8.473 -14.239 -9.368 169 1HH2 ARG 24 1HH1 ARG 24 -10.528 -11.942 -10.881 170 2HH2 ARG 24 2HH1 ARG 24 -9.649 -13.551 -10.955 171 1HN NH2 25 1HC ARG 24 -11.117 -5.538 -6.577 172 2HN NH2 25 2HC ARG 24 -12.746 -5.910 -5.819 No H/Q in entry = 172 Start of MODEL 10 1 1H HIS 1 3H HIS 1 9.329 6.431 3.987 2 2H HIS 1 1H HIS 1 7.686 6.408 4.151 3 3H HIS 1 2H HIS 1 8.650 6.109 5.459 4 HA HIS 1 HA HIS 1 9.543 4.127 4.445 5 1HB HIS 1 2HB HIS 1 6.452 4.039 4.269 6 2HB HIS 1 1HB HIS 1 7.298 2.687 4.875 7 HD1 HIS 1 HD1 HIS 1 5.122 2.963 6.479 8 HD2 HIS 1 HD2 HIS 1 8.688 5.200 7.243 9 HE1 HIS 1 HE1 HIS 1 5.201 3.706 8.962 10 HE2 HIS 1 HE2 HIS 1 7.334 5.038 9.525 11 HA HYP 2 HA PRO 2 9.168 3.502 -0.110 12 1HB HYP 2 1HB PRO 2 7.022 1.501 -0.506 13 2HB HYP 2 2HB PRO 2 8.721 1.318 -0.864 14 1HD HYP 2 1HD PRO 2 6.992 1.753 2.681 15 2HD HYP 2 2HD PRO 2 8.726 1.587 3.161 16 HOD HYP 2 HG2 PRO 2 10.209 1.306 1.159 17 HG HYP 2 HG PRO 2 7.720 -0.034 1.244 18 HA HYP 3 HA PRO 3 4.812 4.835 -2.256 19 1HB HYP 3 1HB PRO 3 5.384 2.124 -3.447 20 2HB HYP 3 2HB PRO 3 4.574 3.497 -4.180 21 1HD HYP 3 1HD PRO 3 7.964 2.539 -2.756 22 2HD HYP 3 2HD PRO 3 8.512 4.263 -2.558 23 HOD HYP 3 HG2 PRO 3 7.609 5.518 -4.580 24 HG HYP 3 HG PRO 3 7.325 3.383 -5.115 25 H CYS 4 H CYS 4 2.594 3.914 -2.049 26 HA CYS 4 HA CYS 4 1.722 1.927 -0.146 27 1HB CYS 4 2HB CYS 4 0.337 3.672 -1.447 28 2HB CYS 4 1HB CYS 4 0.243 2.383 -2.789 29 H CYS 5 H CYS 5 2.348 1.295 -3.513 30 HA CYS 5 HA CYS 5 1.535 -1.755 -3.165 31 1HB CYS 5 1HB CYS 5 0.645 0.238 -4.968 32 2HB CYS 5 2HB CYS 5 1.978 -0.635 -5.923 33 H LEU 6 H LEU 6 4.193 -0.469 -3.472 34 HA LEU 6 HA LEU 6 5.682 -2.433 -5.166 35 1HB LEU 6 2HB LEU 6 6.047 -0.013 -5.092 36 2HB LEU 6 1HB LEU 6 6.747 -0.158 -3.484 37 HG LEU 6 HG LEU 6 8.025 -1.234 -5.798 38 1HD1 LEU 6 3HD1 LEU 6 7.743 1.186 -6.198 39 2HD1 LEU 6 2HD1 LEU 6 8.531 1.532 -4.646 40 3HD1 LEU 6 1HD1 LEU 6 9.463 0.811 -5.993 41 1HD2 LEU 6 3HD2 LEU 6 8.989 -2.166 -3.681 42 2HD2 LEU 6 2HD2 LEU 6 10.198 -1.186 -4.518 43 3HD2 LEU 6 1HD2 LEU 6 9.308 -0.522 -3.113 44 H TYR 7 H TYR 7 7.185 -3.830 -4.500 45 HA TYR 7 HA TYR 7 8.180 -5.681 -3.388 46 1HB TYR 7 1HB TYR 7 7.819 -4.039 -1.111 47 2HB TYR 7 2HB TYR 7 8.651 -5.624 -0.946 48 HD1 TYR 7 HD1 TYR 7 10.548 -5.769 -3.201 49 HD2 TYR 7 HD2 TYR 7 9.586 -2.381 -0.723 50 HE1 TYR 7 HE1 TYR 7 12.746 -4.805 -3.618 51 HE2 TYR 7 HE2 TYR 7 11.773 -1.465 -1.162 52 HH TYR 7 HH TYR 7 14.125 -3.127 -3.234 53 H GLY 8 H GLY 8 5.303 -4.973 -2.920 54 1HA GLY 8 1HA GLY 8 3.168 -6.252 -2.952 55 2HA GLY 8 2HA GLY 8 4.445 -7.465 -3.314 56 H LYS 9 H LYS 9 4.270 -5.879 -0.419 57 HA LYS 9 HA LYS 9 2.021 -7.673 0.850 58 1HB LYS 9 1HB LYS 9 4.232 -8.524 1.754 59 2HB LYS 9 2HB LYS 9 4.495 -6.966 2.528 60 1HG LYS 9 2HG LYS 9 2.312 -7.295 3.824 61 2HG LYS 9 1HG LYS 9 2.084 -8.825 3.016 62 1HD LYS 9 1HD LYS 9 2.923 -9.542 5.066 63 2HD LYS 9 2HD LYS 9 4.353 -9.617 4.075 64 1HE LYS 9 1HE LYS 9 5.130 -8.707 6.106 65 2HE LYS 9 2HE LYS 9 5.016 -7.282 5.074 66 1HZ LYS 9 1HZ LYS 9 2.992 -8.115 7.110 67 2HZ LYS 9 2HZ LYS 9 4.078 -6.881 7.273 68 3HZ LYS 9 3HZ LYS 9 2.867 -6.773 6.155 69 H CYS 10 H CYS 10 0.523 -5.981 0.995 70 HA CYS 10 HA CYS 10 1.175 -3.445 0.277 71 1HB CYS 10 2HB CYS 10 -0.738 -4.496 -0.424 72 2HB CYS 10 1HB CYS 10 -1.513 -4.495 1.149 73 H ARG 11 H ARG 11 2.075 -1.515 2.064 74 HA ARG 11 HA ARG 11 0.901 -1.159 4.401 75 1HB ARG 11 2HB ARG 11 2.107 0.871 4.187 76 2HB ARG 11 1HB ARG 11 2.958 -0.489 4.163 77 1HG ARG 11 2HG ARG 11 2.386 0.969 1.549 78 2HG ARG 11 1HG ARG 11 3.620 1.599 2.617 79 1HD ARG 11 2HD ARG 11 3.658 -1.266 1.395 80 2HD ARG 11 1HD ARG 11 4.553 0.106 0.726 81 HE ARG 11 HE ARG 11 5.035 0.017 3.512 82 1HH1 ARG 11 1HH2 ARG 11 5.786 -2.329 0.877 83 2HH1 ARG 11 2HH2 ARG 11 6.966 -3.213 1.969 84 1HH2 ARG 11 2HH1 ARG 11 6.540 -1.045 4.602 85 2HH2 ARG 11 1HH1 ARG 11 7.358 -2.538 3.915 86 H ARG 12 H ARG 12 -0.803 -0.075 4.719 87 HA ARG 12 HA ARG 12 -2.180 1.793 3.025 88 1HB ARG 12 1HB ARG 12 -4.396 1.464 4.072 89 2HB ARG 12 2HB ARG 12 -3.688 -0.041 3.454 90 1HG ARG 12 1HG ARG 12 -3.062 -0.682 5.730 91 2HG ARG 12 2HG ARG 12 -3.770 0.809 6.368 92 1HD ARG 12 1HD ARG 12 -5.448 -1.298 4.834 93 2HD ARG 12 2HD ARG 12 -5.161 -1.411 6.563 94 HE ARG 12 HE ARG 12 -6.746 0.810 5.205 95 1HH1 ARG 12 2HH1 ARG 12 -5.920 -0.754 8.341 96 2HH1 ARG 12 1HH1 ARG 12 -7.225 0.244 9.157 97 1HH2 ARG 12 2HH2 ARG 12 -8.173 1.834 6.264 98 2HH2 ARG 12 1HH2 ARG 12 -8.398 1.593 8.069 99 H TYR 13 H TYR 13 -0.510 3.176 3.566 100 HA TYR 13 HA TYR 13 -0.171 4.037 6.463 101 1HB TYR 13 1HB TYR 13 2.327 4.187 5.683 102 2HB TYR 13 2HB TYR 13 1.818 2.654 5.465 103 HD1 TYR 13 HD2 TYR 13 0.620 3.400 2.338 104 HD2 TYR 13 HD1 TYR 13 4.269 4.152 4.475 105 HE1 TYR 13 HE2 TYR 13 1.688 4.242 0.327 106 HE2 TYR 13 HE1 TYR 13 5.304 4.833 2.457 107 HH TYR 13 HH TYR 13 4.877 5.645 0.335 108 HA HYP 14 HA PRO 14 1.090 8.726 6.125 109 1HB HYP 14 1HB PRO 14 3.208 6.773 4.932 110 2HB HYP 14 2HB PRO 14 3.614 8.374 5.477 111 1HD HYP 14 1HD PRO 14 1.764 5.139 7.323 112 2HD HYP 14 2HD PRO 14 1.110 6.573 8.156 113 HOD HYP 14 HG2 PRO 14 2.340 8.588 7.892 114 HG HYP 14 HG PRO 14 3.826 6.269 7.183 115 H GLY 15 H GLY 15 0.396 6.924 3.129 116 1HA GLY 15 2HA GLY 15 0.314 9.300 1.601 117 2HA GLY 15 1HA GLY 15 1.934 8.232 1.407 118 H CYS 16 H CYS 16 -1.288 6.772 1.824 119 HA CYS 16 HA CYS 16 -1.176 5.708 -1.116 120 1HB CYS 16 1HB CYS 16 -0.473 4.198 0.656 121 2HB CYS 16 2HB CYS 16 -1.972 4.391 1.627 122 H SER 17 H SER 17 -3.274 7.141 1.301 123 HA SER 17 HA SER 17 -4.662 4.876 1.319 124 1HB SER 17 1HB SER 17 -4.694 6.615 3.201 125 2HB SER 17 2HB SER 17 -5.949 7.496 2.314 126 HG SER 17 HG SER 17 -6.746 6.126 3.935 127 H SER 18 H SER 18 -5.419 6.792 -0.824 128 HA SER 18 HA SER 18 -8.179 5.760 -1.742 129 1HB SER 18 1HB SER 18 -6.213 7.567 -3.257 130 2HB SER 18 2HB SER 18 -7.782 7.036 -3.879 131 HG SER 18 HG SER 18 -8.751 7.966 -2.040 132 H ALA 19 H ALA 19 -4.796 5.161 -2.543 133 HA ALA 19 HA ALA 19 -4.978 3.986 -4.999 134 1HB ALA 19 1HB ALA 19 -2.914 4.865 -4.023 135 2HB ALA 19 3HB ALA 19 -2.772 3.430 -2.976 136 3HB ALA 19 2HB ALA 19 -2.665 3.252 -4.732 137 H SER 20 H SER 20 -6.849 2.566 -4.525 138 HA SER 20 HA SER 20 -6.961 0.047 -3.409 139 1HB SER 20 2HB SER 20 -8.102 0.669 -6.192 140 2HB SER 20 1HB SER 20 -8.578 -0.542 -4.973 141 HG SER 20 HG SER 20 -9.083 1.130 -3.536 142 H CYS 21 H CYS 21 -4.909 0.503 -5.862 143 HA CYS 21 HA CYS 21 -4.056 -1.819 -7.239 144 1HB CYS 21 2HB CYS 21 -2.616 0.203 -6.926 145 2HB CYS 21 1HB CYS 21 -2.259 -0.297 -5.255 146 H CYS 22 H CYS 22 -4.617 -1.987 -3.799 147 HA CYS 22 HA CYS 22 -2.986 -4.482 -3.321 148 1HB CYS 22 2HB CYS 22 -4.320 -2.366 -1.489 149 2HB CYS 22 1HB CYS 22 -3.537 -3.980 -0.965 150 H GLN 23 H GLN 23 -6.430 -3.651 -2.477 151 HA GLN 23 HA GLN 23 -8.060 -5.655 -2.477 152 1HB GLN 23 1HB GLN 23 -8.072 -3.323 -4.389 153 2HB GLN 23 2HB GLN 23 -9.588 -4.159 -3.509 154 1HG GLN 23 2HG GLN 23 -7.989 -2.989 -1.475 155 2HG GLN 23 1HG GLN 23 -7.732 -1.881 -2.759 156 1HE2 GLN 23 1HE2 GLN 23 -11.124 -0.531 -2.526 157 2HE2 GLN 23 2HE2 GLN 23 -9.606 -0.658 -3.550 158 H ARG 24 H ARG 24 -9.278 -6.915 -4.008 159 HA ARG 24 HA ARG 24 -8.250 -7.265 -6.835 160 1HB ARG 24 1HB ARG 24 -6.949 -8.958 -5.460 161 2HB ARG 24 2HB ARG 24 -8.476 -9.608 -4.890 162 1HG ARG 24 2HG ARG 24 -7.777 -11.158 -6.513 163 2HG ARG 24 1HG ARG 24 -9.001 -10.229 -7.346 164 1HD ARG 24 2HD ARG 24 -7.317 -10.529 -8.973 165 2HD ARG 24 1HD ARG 24 -7.065 -8.869 -8.445 166 HE ARG 24 HE ARG 24 -4.979 -9.535 -7.333 167 1HH1 ARG 24 1HH2 ARG 24 -6.458 -12.452 -8.838 168 2HH1 ARG 24 2HH2 ARG 24 -4.860 -13.333 -8.646 169 1HH2 ARG 24 2HH1 ARG 24 -3.271 -10.658 -7.191 170 2HH2 ARG 24 1HH1 ARG 24 -3.200 -12.393 -7.786 171 1HN NH2 25 1HC ARG 24 -10.843 -8.849 -4.719 172 2HN NH2 25 2HC ARG 24 -12.154 -8.339 -5.896 No H/Q in entry = 172 Start of MODEL 11 1 1H HIS 1 2H HIS 1 8.728 7.176 3.807 2 2H HIS 1 1H HIS 1 7.100 6.933 3.946 3 3H HIS 1 3H HIS 1 8.050 6.959 5.298 4 HA HIS 1 HA HIS 1 9.253 5.001 4.583 5 1HB HIS 1 2HB HIS 1 6.195 4.515 4.419 6 2HB HIS 1 1HB HIS 1 7.202 3.337 5.140 7 HD1 HIS 1 HD1 HIS 1 5.158 3.388 6.895 8 HD2 HIS 1 HD2 HIS 1 8.231 6.361 7.141 9 HE1 HIS 1 HE1 HIS 1 5.208 4.431 9.253 10 HE2 HIS 1 HE2 HIS 1 7.045 6.217 9.514 11 HA HYP 2 HA PRO 2 9.331 3.645 0.245 12 1HB HYP 2 1HB PRO 2 7.277 1.500 -0.055 13 2HB HYP 2 2HB PRO 2 8.998 1.379 -0.288 14 1HD HYP 2 1HD PRO 2 7.034 2.147 3.091 15 2HD HYP 2 2HD PRO 2 8.751 2.222 3.640 16 HOD HYP 2 HG2 PRO 2 10.036 0.595 2.831 17 HG HYP 2 HG PRO 2 7.970 0.261 1.937 18 HA HYP 3 HA PRO 3 5.154 4.512 -2.407 19 1HB HYP 3 1HB PRO 3 5.738 1.670 -3.213 20 2HB HYP 3 2HB PRO 3 5.004 2.963 -4.138 21 1HD HYP 3 1HD PRO 3 8.289 2.137 -2.422 22 2HD HYP 3 2HD PRO 3 8.867 3.868 -2.431 23 HOD HYP 3 HG2 PRO 3 6.793 5.070 -3.754 24 HG HYP 3 HG PRO 3 7.801 2.662 -4.903 25 H CYS 4 H CYS 4 2.994 3.789 -2.107 26 HA CYS 4 HA CYS 4 1.900 2.055 -0.053 27 1HB CYS 4 2HB CYS 4 0.634 3.752 -1.494 28 2HB CYS 4 1HB CYS 4 0.583 2.430 -2.799 29 H CYS 5 H CYS 5 2.558 1.107 -3.344 30 HA CYS 5 HA CYS 5 1.266 -1.748 -2.883 31 1HB CYS 5 1HB CYS 5 0.715 0.286 -4.745 32 2HB CYS 5 2HB CYS 5 1.965 -0.742 -5.651 33 H LEU 6 H LEU 6 4.115 -0.985 -3.158 34 HA LEU 6 HA LEU 6 5.283 -3.288 -4.693 35 1HB LEU 6 1HB LEU 6 6.075 -0.695 -4.490 36 2HB LEU 6 2HB LEU 6 6.781 -1.221 -3.024 37 HG LEU 6 HG LEU 6 8.260 -0.943 -4.810 38 1HD1 LEU 6 1HD2 LEU 6 9.008 -2.624 -3.318 39 2HD1 LEU 6 2HD2 LEU 6 8.591 -3.852 -4.545 40 3HD1 LEU 6 3HD2 LEU 6 9.806 -2.585 -4.910 41 1HD2 LEU 6 3HD1 LEU 6 6.787 -1.302 -6.818 42 2HD2 LEU 6 1HD1 LEU 6 8.417 -1.967 -7.036 43 3HD2 LEU 6 2HD1 LEU 6 7.052 -3.054 -6.649 44 H TYR 7 H TYR 7 7.171 -4.150 -3.656 45 HA TYR 7 HA TYR 7 8.229 -5.924 -2.406 46 1HB TYR 7 1HB TYR 7 6.879 -4.541 -0.303 47 2HB TYR 7 2HB TYR 7 8.075 -5.818 0.081 48 HD1 TYR 7 HD1 TYR 7 10.515 -5.560 -0.843 49 HD2 TYR 7 HD2 TYR 7 7.791 -2.230 -0.599 50 HE1 TYR 7 HE1 TYR 7 12.384 -4.001 -0.858 51 HE2 TYR 7 HE2 TYR 7 9.685 -0.721 -0.624 52 HH TYR 7 HH TYR 7 13.022 -1.893 -0.817 53 H GLY 8 H GLY 8 5.261 -5.992 -2.719 54 1HA GLY 8 2HA GLY 8 3.752 -7.816 -3.227 55 2HA GLY 8 1HA GLY 8 4.943 -8.971 -2.482 56 H LYS 9 H LYS 9 4.260 -6.634 -0.247 57 HA LYS 9 HA LYS 9 1.556 -7.864 0.759 58 1HB LYS 9 2HB LYS 9 3.492 -8.993 1.976 59 2HB LYS 9 1HB LYS 9 3.924 -7.439 2.681 60 1HG LYS 9 2HG LYS 9 1.607 -7.319 3.735 61 2HG LYS 9 1HG LYS 9 1.198 -8.867 3.015 62 1HD LYS 9 2HD LYS 9 3.052 -9.978 4.329 63 2HD LYS 9 1HD LYS 9 3.498 -8.443 5.057 64 1HE LYS 9 2HE LYS 9 0.691 -9.717 5.423 65 2HE LYS 9 1HE LYS 9 2.071 -10.092 6.442 66 1HZ LYS 9 3HZ LYS 9 2.220 -7.758 7.091 67 2HZ LYS 9 2HZ LYS 9 0.929 -7.364 6.139 68 3HZ LYS 9 1HZ LYS 9 0.724 -8.369 7.434 69 H CYS 10 H CYS 10 0.326 -5.944 0.730 70 HA CYS 10 HA CYS 10 1.347 -3.519 0.104 71 1HB CYS 10 2HB CYS 10 -0.710 -4.273 -0.651 72 2HB CYS 10 1HB CYS 10 -1.481 -4.185 0.930 73 H ARG 11 H ARG 11 2.369 -1.664 1.915 74 HA ARG 11 HA ARG 11 1.229 -1.155 4.208 75 1HB ARG 11 2HB ARG 11 2.444 0.887 3.830 76 2HB ARG 11 1HB ARG 11 3.252 -0.483 3.967 77 1HG ARG 11 1HG ARG 11 2.796 0.615 1.168 78 2HG ARG 11 2HG ARG 11 4.027 1.354 2.160 79 1HD ARG 11 1HD ARG 11 4.009 -1.621 1.330 80 2HD ARG 11 2HD ARG 11 4.959 -0.339 0.539 81 HE ARG 11 HE ARG 11 5.358 -0.144 3.331 82 1HH1 ARG 11 1HH1 ARG 11 6.126 -2.765 0.971 83 2HH1 ARG 11 2HH1 ARG 11 7.307 -3.523 2.154 84 1HH2 ARG 11 2HH2 ARG 11 6.867 -1.088 4.538 85 2HH2 ARG 11 1HH2 ARG 11 7.691 -2.643 4.017 86 H ARG 12 H ARG 12 -0.453 -0.048 4.520 87 HA ARG 12 HA ARG 12 -1.838 1.786 2.804 88 1HB ARG 12 1HB ARG 12 -4.098 1.346 3.696 89 2HB ARG 12 2HB ARG 12 -3.295 -0.127 3.116 90 1HG ARG 12 2HG ARG 12 -2.793 -0.761 5.426 91 2HG ARG 12 1HG ARG 12 -3.599 0.696 6.022 92 1HD ARG 12 1HD ARG 12 -5.086 -1.473 4.376 93 2HD ARG 12 2HD ARG 12 -4.933 -1.552 6.129 94 HE ARG 12 HE ARG 12 -6.065 1.050 5.353 95 1HH1 ARG 12 2HH1 ARG 12 -7.103 -2.366 5.832 96 2HH1 ARG 12 1HH1 ARG 12 -8.815 -1.778 6.133 97 1HH2 ARG 12 2HH2 ARG 12 -8.023 1.536 5.711 98 2HH2 ARG 12 1HH2 ARG 12 -9.290 0.258 6.068 99 H TYR 13 H TYR 13 -0.244 3.194 3.466 100 HA TYR 13 HA TYR 13 0.032 3.883 6.408 101 1HB TYR 13 1HB TYR 13 2.507 4.440 5.445 102 2HB TYR 13 2HB TYR 13 2.155 2.822 5.307 103 HD1 TYR 13 HD2 TYR 13 0.619 4.784 2.527 104 HD2 TYR 13 HD1 TYR 13 4.371 3.255 3.987 105 HE1 TYR 13 HE2 TYR 13 1.704 5.326 0.435 106 HE2 TYR 13 HE1 TYR 13 5.403 3.834 1.945 107 HH TYR 13 HH TYR 13 5.116 5.067 -0.057 108 HA HYP 14 HA PRO 14 1.170 8.694 6.273 109 1HB HYP 14 1HB PRO 14 3.183 6.748 4.888 110 2HB HYP 14 2HB PRO 14 3.637 8.338 5.396 111 1HD HYP 14 1HD PRO 14 1.945 5.091 7.290 112 2HD HYP 14 2HD PRO 14 1.313 6.470 8.237 113 HOD HYP 14 HG2 PRO 14 3.316 7.530 8.859 114 HG HYP 14 HG PRO 14 3.958 6.240 7.088 115 H GLY 15 H GLY 15 0.309 6.990 3.231 116 1HA GLY 15 2HA GLY 15 0.110 9.419 1.801 117 2HA GLY 15 1HA GLY 15 1.785 8.449 1.561 118 H CYS 16 H CYS 16 -1.321 6.772 1.869 119 HA CYS 16 HA CYS 16 -1.117 5.883 -1.124 120 1HB CYS 16 1HB CYS 16 -0.308 4.310 0.544 121 2HB CYS 16 2HB CYS 16 -1.797 4.357 1.548 122 H SER 17 H SER 17 -3.342 6.994 1.389 123 HA SER 17 HA SER 17 -4.523 4.627 1.213 124 1HB SER 17 1HB SER 17 -5.664 7.159 2.550 125 2HB SER 17 2HB SER 17 -6.217 5.528 2.977 126 HG SER 17 HG SER 17 -4.560 6.258 4.310 127 H SER 18 H SER 18 -5.381 6.561 -0.816 128 HA SER 18 HA SER 18 -8.125 5.503 -1.720 129 1HB SER 18 1HB SER 18 -6.116 7.245 -3.256 130 2HB SER 18 2HB SER 18 -7.702 6.753 -3.869 131 HG SER 18 HG SER 18 -8.645 7.757 -2.055 132 H ALA 19 H ALA 19 -4.713 4.816 -2.396 133 HA ALA 19 HA ALA 19 -4.837 3.820 -4.939 134 1HB ALA 19 3HB ALA 19 -2.732 4.410 -3.664 135 2HB ALA 19 1HB ALA 19 -2.749 2.745 -3.011 136 3HB ALA 19 2HB ALA 19 -2.612 3.004 -4.744 137 H SER 20 H SER 20 -6.782 2.508 -4.543 138 HA SER 20 HA SER 20 -6.928 -0.219 -3.905 139 1HB SER 20 1HB SER 20 -8.801 0.716 -4.525 140 2HB SER 20 2HB SER 20 -8.374 1.084 -6.276 141 HG SER 20 HG SER 20 -8.903 -1.417 -5.037 142 H CYS 21 H CYS 21 -5.174 0.544 -6.341 143 HA CYS 21 HA CYS 21 -3.807 -1.784 -7.342 144 1HB CYS 21 2HB CYS 21 -2.681 0.414 -7.009 145 2HB CYS 21 1HB CYS 21 -2.420 -0.007 -5.295 146 H CYS 22 H CYS 22 -4.624 -1.356 -3.795 147 HA CYS 22 HA CYS 22 -3.357 -3.995 -3.038 148 1HB CYS 22 2HB CYS 22 -4.161 -1.461 -1.476 149 2HB CYS 22 1HB CYS 22 -3.639 -3.121 -0.780 150 H GLN 23 H GLN 23 -6.542 -2.487 -2.108 151 HA GLN 23 HA GLN 23 -8.480 -4.145 -1.745 152 1HB GLN 23 1HB GLN 23 -8.230 -2.034 -3.874 153 2HB GLN 23 2HB GLN 23 -9.816 -2.491 -2.874 154 1HG GLN 23 2HG GLN 23 -7.300 -1.088 -1.747 155 2HG GLN 23 1HG GLN 23 -8.610 -0.240 -2.454 156 1HE2 GLN 23 1HE2 GLN 23 -9.123 -1.823 1.332 157 2HE2 GLN 23 2HE2 GLN 23 -7.646 -2.177 0.302 158 H ARG 24 H ARG 24 -10.045 -5.301 -3.037 159 HA ARG 24 HA ARG 24 -9.313 -6.186 -5.834 160 1HB ARG 24 2HB ARG 24 -9.760 -8.094 -3.437 161 2HB ARG 24 1HB ARG 24 -10.184 -8.555 -5.017 162 1HG ARG 24 2HG ARG 24 -7.332 -7.616 -4.312 163 2HG ARG 24 1HG ARG 24 -7.879 -9.256 -4.009 164 1HD ARG 24 2HD ARG 24 -8.293 -9.624 -6.465 165 2HD ARG 24 1HD ARG 24 -7.748 -7.975 -6.802 166 HE ARG 24 HE ARG 24 -5.445 -8.582 -6.137 167 1HH1 ARG 24 1HH2 ARG 24 -7.540 -11.511 -6.112 168 2HH1 ARG 24 2HH2 ARG 24 -6.034 -12.559 -6.138 169 1HH2 ARG 24 2HH1 ARG 24 -3.870 -9.892 -6.165 170 2HH2 ARG 24 1HH1 ARG 24 -4.122 -11.710 -6.165 171 1HN NH2 25 1HC ARG 24 -13.300 -6.123 -4.691 172 2HN NH2 25 2HC ARG 24 -12.081 -6.589 -3.402 No H/Q in entry = 172 Start of MODEL 12 1 1H HIS 1 2H HIS 1 9.613 5.114 4.655 2 2H HIS 1 1H HIS 1 8.072 5.692 4.793 3 3H HIS 1 3H HIS 1 8.729 4.792 6.012 4 HA HIS 1 HA HIS 1 8.910 2.883 4.648 5 1HB HIS 1 1HB HIS 1 6.152 4.314 4.922 6 2HB HIS 1 2HB HIS 1 6.107 2.688 4.308 7 HD1 HIS 1 HD1 HIS 1 4.444 3.224 6.680 8 HD2 HIS 1 HD2 HIS 1 8.494 1.827 6.912 9 HE1 HIS 1 HE1 HIS 1 4.849 2.006 8.911 10 HE2 HIS 1 HE2 HIS 1 7.247 1.102 9.141 11 HA HYP 2 HA PRO 2 9.024 3.249 0.199 12 1HB HYP 2 1HB PRO 2 6.871 1.441 -0.768 13 2HB HYP 2 2HB PRO 2 8.602 1.232 -0.941 14 1HD HYP 2 1HD PRO 2 6.225 1.291 2.117 15 2HD HYP 2 2HD PRO 2 7.703 0.915 3.078 16 HOD HYP 2 HG2 PRO 2 9.577 -0.267 0.477 17 HG HYP 2 HG PRO 2 7.321 -0.363 0.781 18 HA HYP 3 HA PRO 3 4.997 5.072 -2.229 19 1HB HYP 3 1HB PRO 3 5.516 2.531 -3.737 20 2HB HYP 3 2HB PRO 3 4.866 4.059 -4.328 21 1HD HYP 3 1HD PRO 3 8.055 2.645 -2.797 22 2HD HYP 3 2HD PRO 3 8.694 4.288 -2.330 23 HOD HYP 3 HG2 PRO 3 6.721 5.894 -3.336 24 HG HYP 3 HG PRO 3 7.675 3.833 -5.061 25 H CYS 4 H CYS 4 2.755 4.305 -2.233 26 HA CYS 4 HA CYS 4 1.693 2.084 -0.727 27 1HB CYS 4 2HB CYS 4 0.397 4.094 -1.770 28 2HB CYS 4 1HB CYS 4 0.224 2.996 -3.254 29 H CYS 5 H CYS 5 2.454 2.011 -4.086 30 HA CYS 5 HA CYS 5 0.915 -0.676 -4.594 31 1HB CYS 5 1HB CYS 5 1.188 1.686 -6.081 32 2HB CYS 5 2HB CYS 5 2.578 0.664 -6.754 33 H LEU 6 H LEU 6 3.717 -0.413 -3.835 34 HA LEU 6 HA LEU 6 5.174 -2.483 -5.314 35 1HB LEU 6 2HB LEU 6 6.202 -0.625 -4.014 36 2HB LEU 6 1HB LEU 6 5.646 -1.438 -2.532 37 HG LEU 6 HG LEU 6 7.371 -3.121 -2.734 38 1HD1 LEU 6 2HD2 LEU 6 7.665 -3.225 -5.262 39 2HD1 LEU 6 1HD2 LEU 6 8.442 -1.628 -5.242 40 3HD1 LEU 6 3HD2 LEU 6 9.230 -3.025 -4.445 41 1HD2 LEU 6 2HD1 LEU 6 7.850 -1.076 -1.470 42 2HD2 LEU 6 3HD1 LEU 6 9.340 -1.688 -2.210 43 3HD2 LEU 6 1HD1 LEU 6 8.487 -0.284 -2.927 44 H TYR 7 H TYR 7 5.634 -4.506 -4.767 45 HA TYR 7 HA TYR 7 3.110 -5.555 -4.664 46 1HB TYR 7 1HB TYR 7 5.083 -7.317 -5.837 47 2HB TYR 7 2HB TYR 7 3.560 -6.840 -6.470 48 HD1 TYR 7 HD1 TYR 7 3.282 -4.543 -7.629 49 HD2 TYR 7 HD2 TYR 7 7.149 -5.850 -6.269 50 HE1 TYR 7 HE1 TYR 7 4.366 -2.896 -9.046 51 HE2 TYR 7 HE2 TYR 7 8.187 -4.200 -7.694 52 HH TYR 7 HH TYR 7 6.266 -2.013 -9.725 53 H GLY 8 H GLY 8 5.483 -6.454 -2.840 54 1HA GLY 8 1HA GLY 8 4.701 -9.276 -2.221 55 2HA GLY 8 2HA GLY 8 6.102 -8.404 -1.483 56 H LYS 9 H LYS 9 4.225 -6.143 -0.451 57 HA LYS 9 HA LYS 9 2.468 -7.711 1.600 58 1HB LYS 9 1HB LYS 9 4.852 -7.398 2.536 59 2HB LYS 9 2HB LYS 9 4.596 -5.662 2.517 60 1HG LYS 9 2HG LYS 9 2.639 -5.981 4.081 61 2HG LYS 9 1HG LYS 9 2.885 -7.713 4.085 62 1HD LYS 9 1HD LYS 9 5.050 -5.701 5.067 63 2HD LYS 9 2HD LYS 9 3.752 -6.286 6.076 64 1HE LYS 9 1HE LYS 9 5.559 -7.618 6.723 65 2HE LYS 9 2HE LYS 9 4.589 -8.700 5.722 66 1HZ LYS 9 3HZ LYS 9 7.029 -7.222 4.824 67 2HZ LYS 9 1HZ LYS 9 6.949 -8.835 5.175 68 3HZ LYS 9 2HZ LYS 9 6.138 -8.233 3.868 69 H CYS 10 H CYS 10 0.487 -6.509 1.397 70 HA CYS 10 HA CYS 10 0.055 -4.085 0.277 71 1HB CYS 10 1HB CYS 10 -1.659 -5.730 0.602 72 2HB CYS 10 2HB CYS 10 -1.645 -5.471 2.363 73 H ARG 11 H ARG 11 1.086 -1.753 1.484 74 HA ARG 11 HA ARG 11 0.275 -1.228 3.995 75 1HB ARG 11 2HB ARG 11 1.547 0.678 3.474 76 2HB ARG 11 1HB ARG 11 2.351 -0.720 3.367 77 1HG ARG 11 2HG ARG 11 1.335 0.693 0.846 78 2HG ARG 11 1HG ARG 11 2.752 1.333 1.665 79 1HD ARG 11 1HD ARG 11 2.547 -1.536 0.491 80 2HD ARG 11 2HD ARG 11 3.322 -0.157 -0.327 81 HE ARG 11 HE ARG 11 4.289 -0.281 2.328 82 1HH1 ARG 11 2HH1 ARG 11 4.557 -2.586 -0.436 83 2HH1 ARG 11 1HH1 ARG 11 5.881 -3.512 0.434 84 1HH2 ARG 11 2HH2 ARG 11 5.920 -1.399 3.145 85 2HH2 ARG 11 1HH2 ARG 11 6.591 -2.886 2.306 86 H ARG 12 H ARG 12 -1.322 0.050 4.357 87 HA ARG 12 HA ARG 12 -2.563 1.916 2.597 88 1HB ARG 12 1HB ARG 12 -4.862 1.760 3.468 89 2HB ARG 12 2HB ARG 12 -4.231 0.160 3.027 90 1HG ARG 12 2HG ARG 12 -3.804 -0.302 5.436 91 2HG ARG 12 1HG ARG 12 -4.482 1.290 5.808 92 1HD ARG 12 1HD ARG 12 -6.280 -0.198 6.285 93 2HD ARG 12 2HD ARG 12 -6.725 0.496 4.731 94 HE ARG 12 HE ARG 12 -5.830 -2.353 5.259 95 1HH1 ARG 12 2HH1 ARG 12 -6.852 -0.057 2.680 96 2HH1 ARG 12 1HH1 ARG 12 -7.138 -1.481 1.559 97 1HH2 ARG 12 1HH2 ARG 12 -6.199 -3.826 3.884 98 2HH2 ARG 12 2HH2 ARG 12 -6.796 -3.445 2.191 99 H TYR 13 H TYR 13 -0.787 3.152 3.164 100 HA TYR 13 HA TYR 13 -0.413 3.872 6.104 101 1HB TYR 13 1HB TYR 13 2.088 3.847 5.406 102 2HB TYR 13 2HB TYR 13 1.476 2.379 5.060 103 HD1 TYR 13 HD2 TYR 13 0.442 3.414 1.957 104 HD2 TYR 13 HD1 TYR 13 4.055 3.769 4.252 105 HE1 TYR 13 HE2 TYR 13 1.644 4.365 0.057 106 HE2 TYR 13 HE1 TYR 13 5.184 4.602 2.369 107 HH TYR 13 HH TYR 13 4.881 5.612 0.320 108 HA HYP 14 HA PRO 14 1.064 8.471 6.086 109 1HB HYP 14 1HB PRO 14 3.152 6.537 4.815 110 2HB HYP 14 2HB PRO 14 3.594 8.075 5.501 111 1HD HYP 14 1HD PRO 14 1.555 4.785 7.050 112 2HD HYP 14 2HD PRO 14 0.941 6.194 7.952 113 HOD HYP 14 HG2 PRO 14 2.935 7.050 8.820 114 HG HYP 14 HG PRO 14 3.673 5.833 7.033 115 H GLY 15 H GLY 15 0.400 6.929 2.954 116 1HA GLY 15 2HA GLY 15 0.428 9.422 1.618 117 2HA GLY 15 1HA GLY 15 2.002 8.302 1.351 118 H CYS 16 H CYS 16 -1.278 6.957 1.639 119 HA CYS 16 HA CYS 16 -1.183 6.082 -1.366 120 1HB CYS 16 1HB CYS 16 -0.523 4.449 0.322 121 2HB CYS 16 2HB CYS 16 -2.042 4.615 1.277 122 H SER 17 H SER 17 -3.230 7.434 1.082 123 HA SER 17 HA SER 17 -4.705 5.220 1.057 124 1HB SER 17 2HB SER 17 -6.208 6.203 2.805 125 2HB SER 17 1HB SER 17 -4.574 6.804 3.021 126 HG SER 17 HG SER 17 -6.135 8.447 3.073 127 H SER 18 H SER 18 -5.377 7.126 -1.053 128 HA SER 18 HA SER 18 -8.146 6.209 -2.023 129 1HB SER 18 2HB SER 18 -7.677 7.300 -4.138 130 2HB SER 18 1HB SER 18 -7.151 8.401 -2.855 131 HG SER 18 HG SER 18 -5.044 7.633 -3.113 132 H ALA 19 H ALA 19 -4.879 5.627 -2.893 133 HA ALA 19 HA ALA 19 -5.131 3.715 -4.883 134 1HB ALA 19 1HB ALA 19 -2.625 4.176 -3.272 135 2HB ALA 19 2HB ALA 19 -2.733 3.210 -4.752 136 3HB ALA 19 3HB ALA 19 -3.152 4.944 -4.787 137 H SER 20 H SER 20 -6.626 2.276 -3.841 138 HA SER 20 HA SER 20 -6.592 -0.003 -2.232 139 1HB SER 20 1HB SER 20 -7.515 -1.296 -4.162 140 2HB SER 20 2HB SER 20 -8.244 0.227 -4.099 141 HG SER 20 HG SER 20 -6.767 0.971 -5.668 142 H CYS 21 H CYS 21 -4.870 0.019 -5.038 143 HA CYS 21 HA CYS 21 -3.747 -2.183 -6.086 144 1HB CYS 21 1HB CYS 21 -2.733 -0.187 -6.695 145 2HB CYS 21 2HB CYS 21 -2.040 0.129 -5.099 146 H CYS 22 H CYS 22 -4.565 -3.067 -3.808 147 HA CYS 22 HA CYS 22 -2.531 -5.186 -3.027 148 1HB CYS 22 2HB CYS 22 -4.872 -3.764 -1.653 149 2HB CYS 22 1HB CYS 22 -4.052 -5.292 -1.041 150 H GLN 23 H GLN 23 -5.821 -5.489 -4.430 151 HA GLN 23 HA GLN 23 -6.522 -4.946 -2.063 152 1HB GLN 23 1HB GLN 23 -8.229 -4.220 -4.373 153 2HB GLN 23 2HB GLN 23 -7.198 -3.144 -3.195 154 1HG GLN 23 2HG GLN 23 -5.979 -2.717 -5.052 155 2HG GLN 23 1HG GLN 23 -5.802 -4.363 -5.558 156 1HE2 GLN 23 2HE2 GLN 23 -8.424 -4.091 -8.073 157 2HE2 GLN 23 1HE2 GLN 23 -7.566 -5.255 -6.943 158 H ARG 24 H ARG 24 -8.576 -5.006 -1.074 159 HA ARG 24 HA ARG 24 -10.274 -6.144 -0.061 160 1HB ARG 24 2HB ARG 24 -11.295 -4.990 -2.142 161 2HB ARG 24 1HB ARG 24 -11.352 -6.570 -2.904 162 1HG ARG 24 2HG ARG 24 -12.901 -7.343 -0.988 163 2HG ARG 24 1HG ARG 24 -12.806 -5.720 -0.326 164 1HD ARG 24 2HD ARG 24 -14.867 -5.727 -1.455 165 2HD ARG 24 1HD ARG 24 -13.833 -4.842 -2.567 166 HE ARG 24 HE ARG 24 -13.997 -7.774 -3.169 167 1HH1 ARG 24 2HH1 ARG 24 -15.631 -4.643 -3.879 168 2HH1 ARG 24 1HH1 ARG 24 -16.375 -5.398 -5.377 169 1HH2 ARG 24 1HH2 ARG 24 -14.905 -8.461 -4.872 170 2HH2 ARG 24 2HH2 ARG 24 -15.993 -7.390 -5.891 171 1HN NH2 25 1HC ARG 24 -9.902 -8.055 0.979 172 2HN NH2 25 2HC ARG 24 -9.771 -9.692 0.162 No H/Q in entry = 172 Start of MODEL 13 1 1H HIS 1 1H HIS 1 9.170 4.936 4.867 2 2H HIS 1 3H HIS 1 7.618 5.500 4.825 3 3H HIS 1 2H HIS 1 8.181 4.732 6.175 4 HA HIS 1 HA HIS 1 8.487 2.700 5.017 5 1HB HIS 1 1HB HIS 1 5.701 4.105 4.945 6 2HB HIS 1 2HB HIS 1 5.731 2.425 4.488 7 HD1 HIS 1 HD1 HIS 1 4.086 3.584 6.943 8 HD2 HIS 1 HD2 HIS 1 7.683 1.266 6.980 9 HE1 HIS 1 HE1 HIS 1 4.293 2.300 9.153 10 HE2 HIS 1 HE2 HIS 1 6.403 0.834 9.263 11 HA HYP 2 HA PRO 2 8.954 2.565 0.553 12 1HB HYP 2 1HB PRO 2 6.717 0.829 -0.382 13 2HB HYP 2 2HB PRO 2 8.432 0.510 -0.469 14 1HD HYP 2 1HD PRO 2 5.987 0.906 2.517 15 2HD HYP 2 2HD PRO 2 7.447 0.563 3.520 16 HOD HYP 2 HG2 PRO 2 8.899 -0.894 2.623 17 HG HYP 2 HG PRO 2 7.016 -0.877 1.323 18 HA HYP 3 HA PRO 3 5.192 4.465 -2.240 19 1HB HYP 3 1HB PRO 3 5.527 1.754 -3.487 20 2HB HYP 3 2HB PRO 3 5.028 3.260 -4.240 21 1HD HYP 3 1HD PRO 3 8.041 1.752 -2.465 22 2HD HYP 3 2HD PRO 3 8.803 3.372 -2.120 23 HOD HYP 3 HG2 PRO 3 7.006 5.033 -3.353 24 HG HYP 3 HG PRO 3 7.834 2.742 -4.835 25 H CYS 4 H CYS 4 2.916 3.938 -2.236 26 HA CYS 4 HA CYS 4 1.583 2.043 -0.510 27 1HB CYS 4 2HB CYS 4 0.507 4.005 -1.783 28 2HB CYS 4 1HB CYS 4 0.331 2.817 -3.200 29 H CYS 5 H CYS 5 2.414 1.486 -3.859 30 HA CYS 5 HA CYS 5 1.182 -1.429 -3.835 31 1HB CYS 5 1HB CYS 5 0.804 0.730 -5.597 32 2HB CYS 5 2HB CYS 5 2.193 -0.185 -6.412 33 H LEU 6 H LEU 6 4.065 -0.543 -3.766 34 HA LEU 6 HA LEU 6 5.320 -2.806 -5.310 35 1HB LEU 6 1HB LEU 6 6.038 -0.144 -5.071 36 2HB LEU 6 2HB LEU 6 6.784 -0.705 -3.662 37 HG LEU 6 HG LEU 6 8.327 -0.466 -5.379 38 1HD1 LEU 6 3HD2 LEU 6 8.932 -2.440 -4.261 39 2HD1 LEU 6 2HD2 LEU 6 8.232 -3.417 -5.564 40 3HD1 LEU 6 1HD2 LEU 6 9.635 -2.327 -5.900 41 1HD2 LEU 6 2HD1 LEU 6 6.748 -0.364 -7.383 42 2HD2 LEU 6 1HD1 LEU 6 8.289 -1.145 -7.771 43 3HD2 LEU 6 3HD1 LEU 6 6.836 -2.140 -7.479 44 H TYR 7 H TYR 7 7.178 -3.633 -4.242 45 HA TYR 7 HA TYR 7 8.231 -5.362 -2.925 46 1HB TYR 7 1HB TYR 7 7.025 -3.767 -0.882 47 2HB TYR 7 2HB TYR 7 8.162 -5.078 -0.437 48 HD1 TYR 7 HD1 TYR 7 10.593 -5.001 -1.249 49 HD2 TYR 7 HD2 TYR 7 8.014 -1.569 -1.632 50 HE1 TYR 7 HE1 TYR 7 12.525 -3.555 -1.557 51 HE2 TYR 7 HE2 TYR 7 9.973 -0.175 -1.958 52 HH TYR 7 HH TYR 7 12.163 -0.068 -2.087 53 H GLY 8 H GLY 8 5.242 -5.363 -3.066 54 1HA GLY 8 2HA GLY 8 3.765 -7.228 -3.544 55 2HA GLY 8 1HA GLY 8 4.994 -8.326 -2.789 56 H LYS 9 H LYS 9 3.837 -5.792 -0.715 57 HA LYS 9 HA LYS 9 1.700 -7.697 0.599 58 1HB LYS 9 1HB LYS 9 4.008 -7.773 1.748 59 2HB LYS 9 2HB LYS 9 3.808 -6.082 2.178 60 1HG LYS 9 1HG LYS 9 1.691 -6.745 3.480 61 2HG LYS 9 2HG LYS 9 1.966 -8.405 3.002 62 1HD LYS 9 1HD LYS 9 2.805 -8.422 5.167 63 2HD LYS 9 2HD LYS 9 4.268 -8.285 4.233 64 1HE LYS 9 1HE LYS 9 4.616 -6.807 6.036 65 2HE LYS 9 2HE LYS 9 4.191 -5.709 4.723 66 1HZ LYS 9 3HZ LYS 9 2.331 -6.655 6.863 67 2HZ LYS 9 2HZ LYS 9 3.022 -5.158 6.774 68 3HZ LYS 9 1HZ LYS 9 1.913 -5.624 5.643 69 H CYS 10 H CYS 10 -0.225 -6.422 0.615 70 HA CYS 10 HA CYS 10 -0.457 -3.885 -0.272 71 1HB CYS 10 1HB CYS 10 -2.212 -5.522 -0.384 72 2HB CYS 10 2HB CYS 10 -2.466 -5.407 1.373 73 H ARG 11 H ARG 11 0.840 -1.983 1.328 74 HA ARG 11 HA ARG 11 -0.115 -1.421 3.739 75 1HB ARG 11 2HB ARG 11 1.332 0.437 3.327 76 2HB ARG 11 1HB ARG 11 2.007 -1.015 3.313 77 1HG ARG 11 2HG ARG 11 1.338 0.333 0.668 78 2HG ARG 11 1HG ARG 11 2.724 0.917 1.549 79 1HD ARG 11 1HD ARG 11 2.407 -1.984 0.527 80 2HD ARG 11 2HD ARG 11 3.365 -0.715 -0.271 81 HE ARG 11 HE ARG 11 4.069 -0.750 2.463 82 1HH1 ARG 11 2HH1 ARG 11 4.352 -3.293 -0.078 83 2HH1 ARG 11 1HH1 ARG 11 5.517 -4.242 0.974 84 1HH2 ARG 11 2HH2 ARG 11 5.538 -1.907 3.493 85 2HH2 ARG 11 1HH2 ARG 11 6.136 -3.513 2.838 86 H ARG 12 H ARG 12 -1.584 -0.021 4.126 87 HA ARG 12 HA ARG 12 -2.599 2.051 2.429 88 1HB ARG 12 1HB ARG 12 -4.942 1.999 3.201 89 2HB ARG 12 2HB ARG 12 -4.388 0.400 2.665 90 1HG ARG 12 1HG ARG 12 -4.115 -0.290 4.995 91 2HG ARG 12 2HG ARG 12 -4.670 1.297 5.548 92 1HD ARG 12 1HD ARG 12 -6.451 -0.586 3.843 93 2HD ARG 12 2HD ARG 12 -6.391 -0.676 5.600 94 HE ARG 12 HE ARG 12 -6.987 2.060 5.075 95 1HH1 ARG 12 2HH1 ARG 12 -8.695 -1.026 4.344 96 2HH1 ARG 12 1HH1 ARG 12 -10.291 -0.123 4.381 97 1HH2 ARG 12 2HH2 ARG 12 -8.849 2.914 5.080 98 2HH2 ARG 12 1HH2 ARG 12 -10.367 1.932 4.765 99 H TYR 13 H TYR 13 -0.832 3.204 3.155 100 HA TYR 13 HA TYR 13 -0.534 3.732 6.135 101 1HB TYR 13 1HB TYR 13 2.032 3.878 5.274 102 2HB TYR 13 2HB TYR 13 1.419 2.349 5.070 103 HD1 TYR 13 HD2 TYR 13 0.364 4.693 2.352 104 HD2 TYR 13 HD1 TYR 13 3.674 2.350 3.782 105 HE1 TYR 13 HE2 TYR 13 1.685 5.281 0.406 106 HE2 TYR 13 HE1 TYR 13 4.972 3.041 1.917 107 HH TYR 13 HH TYR 13 3.563 5.507 -0.392 108 HA HYP 14 HA PRO 14 1.268 8.298 6.262 109 1HB HYP 14 1HB PRO 14 3.133 6.199 4.892 110 2HB HYP 14 2HB PRO 14 3.729 7.693 5.531 111 1HD HYP 14 1HD PRO 14 1.528 4.575 7.109 112 2HD HYP 14 2HD PRO 14 1.011 5.971 8.089 113 HOD HYP 14 HG2 PRO 14 2.454 7.886 7.980 114 HG HYP 14 HG PRO 14 3.685 5.480 7.099 115 H GLY 15 H GLY 15 0.438 6.870 3.074 116 1HA GLY 15 2HA GLY 15 0.562 9.407 1.828 117 2HA GLY 15 1HA GLY 15 2.112 8.256 1.552 118 H CYS 16 H CYS 16 -1.165 6.947 1.690 119 HA CYS 16 HA CYS 16 -0.969 6.185 -1.343 120 1HB CYS 16 1HB CYS 16 -0.472 4.447 0.283 121 2HB CYS 16 2HB CYS 16 -2.005 4.677 1.217 122 H SER 17 H SER 17 -3.042 7.566 1.036 123 HA SER 17 HA SER 17 -4.633 5.424 0.832 124 1HB SER 17 1HB SER 17 -4.401 6.855 2.911 125 2HB SER 17 2HB SER 17 -5.508 8.045 2.203 126 HG SER 17 HG SER 17 -6.066 5.321 2.800 127 H SER 18 H SER 18 -5.087 7.459 -1.201 128 HA SER 18 HA SER 18 -7.870 6.797 -2.308 129 1HB SER 18 2HB SER 18 -7.191 7.855 -4.383 130 2HB SER 18 1HB SER 18 -6.653 8.901 -3.060 131 HG SER 18 HG SER 18 -5.054 7.015 -4.409 132 H ALA 19 H ALA 19 -4.613 5.955 -3.053 133 HA ALA 19 HA ALA 19 -4.988 4.023 -5.012 134 1HB ALA 19 1HB ALA 19 -2.438 4.170 -3.387 135 2HB ALA 19 3HB ALA 19 -2.674 3.243 -4.864 136 3HB ALA 19 2HB ALA 19 -2.847 5.014 -4.898 137 H SER 20 H SER 20 -6.673 2.788 -3.890 138 HA SER 20 HA SER 20 -6.667 0.387 -2.444 139 1HB SER 20 1HB SER 20 -7.885 -0.672 -4.338 140 2HB SER 20 2HB SER 20 -8.500 0.880 -4.037 141 HG SER 20 HG SER 20 -7.186 1.670 -5.738 142 H CYS 21 H CYS 21 -5.355 0.510 -5.471 143 HA CYS 21 HA CYS 21 -4.021 -1.339 -6.874 144 1HB CYS 21 2HB CYS 21 -2.916 0.918 -6.476 145 2HB CYS 21 1HB CYS 21 -2.059 0.198 -5.091 146 H CYS 22 H CYS 22 -5.058 -2.616 -4.629 147 HA CYS 22 HA CYS 22 -3.138 -4.914 -4.191 148 1HB CYS 22 2HB CYS 22 -5.327 -3.510 -2.556 149 2HB CYS 22 1HB CYS 22 -4.539 -5.120 -2.139 150 H GLN 23 H GLN 23 -6.521 -4.841 -5.419 151 HA GLN 23 HA GLN 23 -7.039 -4.650 -2.940 152 1HB GLN 23 1HB GLN 23 -8.850 -3.494 -4.972 153 2HB GLN 23 2HB GLN 23 -7.692 -2.660 -3.718 154 1HG GLN 23 1HG GLN 23 -6.439 -2.186 -5.623 155 2HG GLN 23 2HG GLN 23 -6.840 -3.655 -6.506 156 1HE2 GLN 23 2HE2 GLN 23 -8.201 -0.960 -8.569 157 2HE2 GLN 23 1HE2 GLN 23 -6.629 -1.788 -8.112 158 H ARG 24 H ARG 24 -9.030 -4.783 -1.815 159 HA ARG 24 HA ARG 24 -11.143 -6.643 -2.912 160 1HB ARG 24 2HB ARG 24 -9.545 -7.103 -0.273 161 2HB ARG 24 1HB ARG 24 -11.169 -7.639 -0.481 162 1HG ARG 24 2HG ARG 24 -10.500 -9.055 -2.474 163 2HG ARG 24 1HG ARG 24 -8.848 -8.496 -2.273 164 1HD ARG 24 1HD ARG 24 -8.813 -10.619 -1.280 165 2HD ARG 24 2HD ARG 24 -8.874 -9.557 0.115 166 HE ARG 24 HE ARG 24 -11.190 -10.278 0.555 167 1HH1 ARG 24 1HH2 ARG 24 -9.972 -11.997 -2.363 168 2HH1 ARG 24 2HH2 ARG 24 -11.355 -13.193 -2.208 169 1HH2 ARG 24 1HH1 ARG 24 -12.671 -11.693 0.587 170 2HH2 ARG 24 2HH1 ARG 24 -12.761 -13.030 -0.666 171 1HN NH2 25 1HC ARG 24 -13.225 -4.165 -1.365 172 2HN NH2 25 2HC ARG 24 -12.936 -5.395 -2.696 No H/Q in entry = 172 Start of MODEL 14 1 1H HIS 1 3H HIS 1 10.240 5.997 4.480 2 2H HIS 1 1H HIS 1 8.743 6.683 4.611 3 3H HIS 1 2H HIS 1 9.443 5.971 5.927 4 HA HIS 1 HA HIS 1 9.431 3.847 4.915 5 1HB HIS 1 1HB HIS 1 6.787 5.477 5.150 6 2HB HIS 1 2HB HIS 1 6.597 3.784 4.786 7 HD1 HIS 1 HD1 HIS 1 5.174 4.746 7.166 8 HD2 HIS 1 HD2 HIS 1 9.157 3.163 7.307 9 HE1 HIS 1 HE1 HIS 1 5.700 3.847 9.520 10 HE2 HIS 1 HE2 HIS 1 8.063 2.845 9.706 11 HA HYP 2 HA PRO 2 9.357 3.391 0.545 12 1HB HYP 2 1HB PRO 2 7.160 1.492 -0.030 13 2HB HYP 2 2HB PRO 2 8.878 1.198 -0.135 14 1HD HYP 2 1HD PRO 2 6.487 1.989 2.806 15 2HD HYP 2 2HD PRO 2 7.933 1.747 3.852 16 HOD HYP 2 HG2 PRO 2 9.409 0.197 3.120 17 HG HYP 2 HG PRO 2 7.500 0.039 1.863 18 HA HYP 3 HA PRO 3 5.307 4.731 -2.132 19 1HB HYP 3 1HB PRO 3 5.839 1.977 -3.219 20 2HB HYP 3 2HB PRO 3 5.179 3.403 -4.023 21 1HD HYP 3 1HD PRO 3 8.357 2.242 -2.259 22 2HD HYP 3 2HD PRO 3 9.038 3.926 -2.123 23 HOD HYP 3 HG2 PRO 3 8.381 5.164 -4.235 24 HG HYP 3 HG PRO 3 7.991 3.037 -4.730 25 H CYS 4 H CYS 4 3.060 3.880 -1.927 26 HA CYS 4 HA CYS 4 2.200 1.823 -0.062 27 1HB CYS 4 2HB CYS 4 0.752 3.647 -1.209 28 2HB CYS 4 1HB CYS 4 0.601 2.430 -2.611 29 H CYS 5 H CYS 5 2.789 1.367 -3.459 30 HA CYS 5 HA CYS 5 1.475 -1.499 -3.498 31 1HB CYS 5 1HB CYS 5 1.333 0.661 -5.281 32 2HB CYS 5 2HB CYS 5 2.776 -0.284 -5.962 33 H LEU 6 H LEU 6 4.298 -0.804 -3.090 34 HA LEU 6 HA LEU 6 5.822 -2.747 -4.697 35 1HB LEU 6 2HB LEU 6 6.621 -0.510 -3.972 36 2HB LEU 6 1HB LEU 6 6.661 -1.107 -2.296 37 HG LEU 6 HG LEU 6 8.661 -2.376 -2.691 38 1HD1 LEU 6 3HD2 LEU 6 8.355 -3.021 -5.146 39 2HD1 LEU 6 2HD2 LEU 6 8.691 -1.346 -5.629 40 3HD1 LEU 6 1HD2 LEU 6 9.970 -2.335 -4.855 41 1HD2 LEU 6 3HD1 LEU 6 8.892 -0.045 -2.006 42 2HD2 LEU 6 2HD1 LEU 6 10.269 -0.513 -3.018 43 3HD2 LEU 6 1HD1 LEU 6 8.947 0.489 -3.698 44 H TYR 7 H TYR 7 6.958 -4.485 -4.095 45 HA TYR 7 HA TYR 7 7.541 -6.616 -3.191 46 1HB TYR 7 1HB TYR 7 6.807 -5.347 -0.759 47 2HB TYR 7 2HB TYR 7 7.369 -7.053 -0.716 48 HD1 TYR 7 HD2 TYR 7 9.733 -7.664 -1.492 49 HD2 TYR 7 HD1 TYR 7 8.581 -3.573 -0.768 50 HE1 TYR 7 HE2 TYR 7 12.067 -6.999 -1.371 51 HE2 TYR 7 HE1 TYR 7 10.924 -2.961 -0.657 52 HH TYR 7 HH TYR 7 13.016 -3.635 -0.773 53 H GLY 8 H GLY 8 4.669 -5.639 -3.189 54 1HA GLY 8 2HA GLY 8 2.612 -6.717 -3.877 55 2HA GLY 8 1HA GLY 8 3.439 -8.324 -3.681 56 H LYS 9 H LYS 9 3.627 -6.497 -0.826 57 HA LYS 9 HA LYS 9 0.873 -7.559 0.269 58 1HB LYS 9 2HB LYS 9 2.877 -8.812 1.234 59 2HB LYS 9 1HB LYS 9 3.440 -7.307 1.949 60 1HG LYS 9 1HG LYS 9 1.296 -7.155 3.254 61 2HG LYS 9 2HG LYS 9 0.692 -8.620 2.519 62 1HD LYS 9 1HD LYS 9 3.282 -8.560 4.220 63 2HD LYS 9 2HD LYS 9 1.706 -8.700 4.945 64 1HE LYS 9 2HE LYS 9 2.733 -10.761 2.901 65 2HE LYS 9 1HE LYS 9 3.061 -10.870 4.629 66 1HZ LYS 9 3HZ LYS 9 0.665 -10.963 5.049 67 2HZ LYS 9 2HZ LYS 9 0.335 -10.865 3.434 68 3HZ LYS 9 1HZ LYS 9 1.130 -12.182 4.036 69 H CYS 10 H CYS 10 -0.294 -5.610 0.461 70 HA CYS 10 HA CYS 10 0.723 -3.247 -0.299 71 1HB CYS 10 2HB CYS 10 -1.483 -3.879 -0.707 72 2HB CYS 10 1HB CYS 10 -1.990 -3.821 0.976 73 H ARG 11 H ARG 11 1.350 -0.883 0.994 74 HA ARG 11 HA ARG 11 1.692 -0.982 3.693 75 1HB ARG 11 1HB ARG 11 2.101 1.203 2.082 76 2HB ARG 11 2HB ARG 11 2.657 0.869 3.515 77 1HG ARG 11 2HG ARG 11 3.681 0.299 0.742 78 2HG ARG 11 1HG ARG 11 4.584 0.776 2.154 79 1HD ARG 11 1HD ARG 11 3.936 -2.040 1.157 80 2HD ARG 11 2HD ARG 11 5.525 -1.326 1.520 81 HE ARG 11 HE ARG 11 3.579 -1.317 3.702 82 1HH1 ARG 11 2HH1 ARG 11 6.286 -3.318 2.345 83 2HH1 ARG 11 1HH1 ARG 11 6.501 -4.218 3.929 84 1HH2 ARG 11 1HH2 ARG 11 3.986 -2.507 5.528 85 2HH2 ARG 11 2HH2 ARG 11 5.296 -3.790 5.591 86 H ARG 12 H ARG 12 0.095 -0.230 4.875 87 HA ARG 12 HA ARG 12 -1.926 1.682 4.042 88 1HB ARG 12 1HB ARG 12 -3.420 1.171 5.956 89 2HB ARG 12 2HB ARG 12 -2.994 -0.246 4.981 90 1HG ARG 12 1HG ARG 12 -1.363 -0.928 6.677 91 2HG ARG 12 2HG ARG 12 -1.757 0.477 7.670 92 1HD ARG 12 1HD ARG 12 -3.856 -1.689 6.937 93 2HD ARG 12 2HD ARG 12 -2.810 -1.815 8.348 94 HE ARG 12 HE ARG 12 -4.262 0.762 8.350 95 1HH1 ARG 12 1HH1 ARG 12 -4.680 -2.684 9.316 96 2HH1 ARG 12 2HH1 ARG 12 -5.963 -2.165 10.520 97 1HH2 ARG 12 2HH2 ARG 12 -5.712 1.169 9.738 98 2HH2 ARG 12 1HH2 ARG 12 -6.498 -0.155 10.737 99 H TYR 13 H TYR 13 -0.036 3.157 3.846 100 HA TYR 13 HA TYR 13 0.545 4.512 6.532 101 1HB TYR 13 1HB TYR 13 2.945 4.701 5.704 102 2HB TYR 13 2HB TYR 13 2.551 3.128 5.549 103 HD1 TYR 13 HD2 TYR 13 1.237 3.423 2.490 104 HD2 TYR 13 HD1 TYR 13 4.716 5.128 4.368 105 HE1 TYR 13 HE2 TYR 13 2.107 4.242 0.346 106 HE2 TYR 13 HE1 TYR 13 5.528 5.820 2.233 107 HH TYR 13 HH TYR 13 3.615 5.333 -0.718 108 HA HYP 14 HA PRO 14 0.918 9.188 5.738 109 1HB HYP 14 1HB PRO 14 3.147 7.557 4.394 110 2HB HYP 14 2HB PRO 14 3.422 9.222 4.918 111 1HD HYP 14 1HD PRO 14 2.241 5.863 7.127 112 2HD HYP 14 2HD PRO 14 1.436 7.286 7.838 113 HOD HYP 14 HG2 PRO 14 3.401 8.491 8.354 114 HG HYP 14 HG PRO 14 4.095 7.195 6.604 115 H GLY 15 H GLY 15 -0.645 7.747 3.852 116 1HA GLY 15 1HA GLY 15 -2.199 8.854 2.369 117 2HA GLY 15 2HA GLY 15 -0.704 9.946 1.855 118 H CYS 16 H CYS 16 -1.352 6.599 2.149 119 HA CYS 16 HA CYS 16 -0.941 5.788 -0.843 120 1HB CYS 16 1HB CYS 16 -0.107 4.294 0.885 121 2HB CYS 16 2HB CYS 16 -1.592 4.343 1.905 122 H SER 17 H SER 17 -3.420 6.766 1.376 123 HA SER 17 HA SER 17 -4.365 4.277 1.305 124 1HB SER 17 1HB SER 17 -4.681 5.881 3.254 125 2HB SER 17 2HB SER 17 -6.046 6.621 2.400 126 HG SER 17 HG SER 17 -5.805 3.910 3.229 127 H SER 18 H SER 18 -5.357 6.144 -0.795 128 HA SER 18 HA SER 18 -8.039 4.961 -1.732 129 1HB SER 18 1HB SER 18 -6.185 6.960 -3.161 130 2HB SER 18 2HB SER 18 -7.747 6.411 -3.784 131 HG SER 18 HG SER 18 -7.316 7.717 -1.307 132 H ALA 19 H ALA 19 -4.639 4.397 -2.317 133 HA ALA 19 HA ALA 19 -4.412 3.557 -4.903 134 1HB ALA 19 1HB ALA 19 -2.544 3.980 -3.429 135 2HB ALA 19 3HB ALA 19 -2.843 2.455 -2.543 136 3HB ALA 19 2HB ALA 19 -2.350 2.413 -4.251 137 H SER 20 H SER 20 -6.434 2.383 -4.995 138 HA SER 20 HA SER 20 -6.954 -0.340 -4.495 139 1HB SER 20 1HB SER 20 -8.558 0.890 -5.463 140 2HB SER 20 2HB SER 20 -7.738 1.066 -7.086 141 HG SER 20 HG SER 20 -8.820 -1.256 -5.830 142 H CYS 21 H CYS 21 -4.636 0.318 -6.494 143 HA CYS 21 HA CYS 21 -3.157 -2.136 -6.912 144 1HB CYS 21 1HB CYS 21 -1.973 -0.180 -6.445 145 2HB CYS 21 2HB CYS 21 -2.597 -0.069 -4.783 146 H CYS 22 H CYS 22 -4.974 -1.367 -3.806 147 HA CYS 22 HA CYS 22 -4.136 -3.953 -2.514 148 1HB CYS 22 2HB CYS 22 -4.872 -1.139 -1.434 149 2HB CYS 22 1HB CYS 22 -4.298 -2.673 -0.510 150 H GLN 23 H GLN 23 -7.202 -2.012 -2.221 151 HA GLN 23 HA GLN 23 -9.371 -3.342 -1.879 152 1HB GLN 23 2HB GLN 23 -8.573 -1.762 -4.313 153 2HB GLN 23 1HB GLN 23 -10.311 -1.834 -3.498 154 1HG GLN 23 2HG GLN 23 -7.830 -0.492 -2.257 155 2HG GLN 23 1HG GLN 23 -8.869 0.335 -3.337 156 1HE2 GLN 23 2HE2 GLN 23 -11.481 0.718 -0.798 157 2HE2 GLN 23 1HE2 GLN 23 -11.023 0.887 -2.567 158 H ARG 24 H ARG 24 -10.886 -4.581 -3.149 159 HA ARG 24 HA ARG 24 -9.938 -6.073 -5.599 160 1HB ARG 24 2HB ARG 24 -10.955 -7.414 -2.975 161 2HB ARG 24 1HB ARG 24 -11.178 -8.125 -4.529 162 1HG ARG 24 1HG ARG 24 -8.691 -8.179 -4.941 163 2HG ARG 24 2HG ARG 24 -8.419 -7.422 -3.372 164 1HD ARG 24 1HD ARG 24 -9.468 -9.421 -2.219 165 2HD ARG 24 2HD ARG 24 -9.742 -10.183 -3.796 166 HE ARG 24 HE ARG 24 -6.896 -9.395 -3.361 167 1HH1 ARG 24 1HH2 ARG 24 -9.182 -12.134 -2.853 168 2HH1 ARG 24 2HH2 ARG 24 -7.751 -13.277 -2.745 169 1HH2 ARG 24 2HH1 ARG 24 -5.416 -10.804 -3.216 170 2HH2 ARG 24 1HH1 ARG 24 -5.789 -12.578 -2.934 171 1HN NH2 25 1HC ARG 24 -13.273 -5.234 -6.619 172 2HN NH2 25 2HC ARG 24 -11.506 -5.515 -7.030 No H/Q in entry = 172
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