NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
3363 | 1dmd | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 213 H/Q atoms Start of MODEL 1 1 1H SER 1 3H SER 1 -6.188 7.118 -0.091 2 2H SER 1 2H SER 1 -7.377 7.644 1.003 3 3H SER 1 1H SER 1 -6.230 6.485 1.482 4 HA SER 1 HA SER 1 -8.227 5.308 1.084 5 1HB SER 1 2HB SER 1 -8.835 5.665 -1.603 6 2HB SER 1 1HB SER 1 -9.710 6.379 -0.251 7 HG SER 1 HG SER 1 -8.767 7.795 -2.004 8 HA PRO 2 HA PRO 2 -5.305 2.551 -0.688 9 1HB PRO 2 2HB PRO 2 -6.458 0.343 0.472 10 2HB PRO 2 1HB PRO 2 -5.272 1.410 1.228 11 1HG PRO 2 2HG PRO 2 -8.117 1.165 1.849 12 2HG PRO 2 1HG PRO 2 -6.853 2.018 2.744 13 1HD PRO 2 1HD PRO 2 -8.864 3.120 0.992 14 2HD PRO 2 2HD PRO 2 -7.671 3.953 2.003 15 H CYS 3 H CYS 3 -5.175 1.188 -2.357 16 HA CYS 3 HA CYS 3 -7.245 1.411 -4.282 17 1HB CYS 3 2HB CYS 3 -5.816 -0.190 -5.613 18 2HB CYS 3 1HB CYS 3 -5.023 1.261 -5.064 19 H GLN 4 H GLN 4 -7.391 -1.041 -5.518 20 HA GLN 4 HA GLN 4 -9.483 -2.298 -3.879 21 1HB GLN 4 2HB GLN 4 -8.736 -3.585 -6.435 22 2HB GLN 4 1HB GLN 4 -10.323 -3.115 -5.830 23 1HG GLN 4 2HG GLN 4 -8.236 -1.272 -7.024 24 2HG GLN 4 1HG GLN 4 -9.761 -1.746 -7.758 25 1HE2 GLN 4 2HE2 GLN 4 -11.740 0.430 -5.724 26 2HE2 GLN 4 1HE2 GLN 4 -11.785 -0.961 -6.696 27 H LYS 5 H LYS 5 -6.300 -2.702 -3.753 28 HA LYS 5 HA LYS 5 -6.568 -5.630 -3.200 29 1HB LYS 5 2HB LYS 5 -4.451 -4.127 -4.690 30 2HB LYS 5 1HB LYS 5 -3.980 -5.539 -3.745 31 1HG LYS 5 2HG LYS 5 -6.318 -6.283 -5.153 32 2HG LYS 5 1HG LYS 5 -5.289 -5.447 -6.316 33 1HD LYS 5 2HD LYS 5 -4.126 -7.534 -4.482 34 2HD LYS 5 1HD LYS 5 -4.942 -8.008 -5.973 35 1HE LYS 5 2HE LYS 5 -2.758 -5.920 -5.940 36 2HE LYS 5 1HE LYS 5 -2.407 -7.637 -6.128 37 1HZ LYS 5 2HZ LYS 5 -4.126 -7.566 -7.978 38 2HZ LYS 5 1HZ LYS 5 -3.969 -5.875 -7.913 39 3HZ LYS 5 3HZ LYS 5 -2.623 -6.837 -8.290 40 H CYS 6 H CYS 6 -6.230 -2.714 -1.859 41 HA CYS 6 HA CYS 6 -4.220 -3.494 0.183 42 1HB CYS 6 2HB CYS 6 -5.174 -1.044 -1.099 43 2HB CYS 6 1HB CYS 6 -5.083 -0.887 0.642 44 H THR 7 H THR 7 -7.623 -3.056 -0.352 45 HA THR 7 HA THR 7 -8.544 -2.313 2.169 46 HB THR 7 HB THR 7 -9.760 -4.343 0.294 47 HG1 THR 7 HG1 THR 7 -10.141 -1.562 0.685 48 1HG2 THR 7 2HG2 THR 7 -10.637 -3.235 2.901 49 2HG2 THR 7 1HG2 THR 7 -11.855 -3.259 1.625 50 3HG2 THR 7 3HG2 THR 7 -11.068 -4.757 2.120 51 H SER 8 H SER 8 -9.270 -5.639 1.553 52 HA SER 8 HA SER 8 -8.252 -6.247 4.259 53 1HB SER 8 2HB SER 8 -9.493 -8.266 4.106 54 2HB SER 8 1HB SER 8 -10.504 -7.088 3.274 55 HG SER 8 HG SER 8 -10.379 -8.526 1.726 56 H GLY 9 H GLY 9 -6.509 -5.578 1.886 57 1HA GLY 9 2HA GLY 9 -4.777 -7.977 2.180 58 2HA GLY 9 1HA GLY 9 -5.282 -7.578 0.544 59 H CYS 10 H CYS 10 -4.088 -5.540 3.292 60 HA CYS 10 HA CYS 10 -2.519 -3.955 1.415 61 1HB CYS 10 2HB CYS 10 -3.348 -3.051 3.616 62 2HB CYS 10 1HB CYS 10 -2.182 -4.100 4.427 63 H LYS 11 H LYS 11 -0.851 -4.958 0.398 64 HA LYS 11 HA LYS 11 0.647 -7.066 1.839 65 1HB LYS 11 2HB LYS 11 1.579 -7.646 -0.294 66 2HB LYS 11 1HB LYS 11 -0.138 -7.332 -0.545 67 1HG LYS 11 2HG LYS 11 0.333 -5.679 -1.993 68 2HG LYS 11 1HG LYS 11 1.330 -4.866 -0.787 69 1HD LYS 11 2HD LYS 11 2.644 -5.437 -2.806 70 2HD LYS 11 1HD LYS 11 3.242 -6.292 -1.384 71 1HE LYS 11 2HE LYS 11 1.469 -8.117 -2.212 72 2HE LYS 11 1HE LYS 11 1.802 -7.357 -3.769 73 1HZ LYS 11 1HZ LYS 11 4.064 -8.046 -2.039 74 2HZ LYS 11 3HZ LYS 11 3.283 -9.301 -2.871 75 3HZ LYS 11 2HZ LYS 11 3.969 -8.009 -3.735 76 H CYS 12 H CYS 12 1.053 -3.696 1.396 77 HA CYS 12 HA CYS 12 3.925 -3.768 1.168 78 1HB CYS 12 2HB CYS 12 2.368 -1.382 2.064 79 2HB CYS 12 1HB CYS 12 3.756 -1.492 1.028 80 H ALA 13 H ALA 13 5.193 -4.248 2.880 81 HA ALA 13 HA ALA 13 4.169 -3.915 5.633 82 1HB ALA 13 2HB ALA 13 6.789 -4.996 4.541 83 2HB ALA 13 1HB ALA 13 6.394 -4.916 6.258 84 3HB ALA 13 3HB ALA 13 5.446 -5.942 5.181 85 H THR 14 H THR 14 6.116 -2.319 3.297 86 HA THR 14 HA THR 14 6.489 -0.017 5.079 87 HB THR 14 HB THR 14 8.994 -0.822 3.702 88 HG1 THR 14 HG1 THR 14 9.439 -2.141 5.650 89 1HG2 THR 14 1HG2 THR 14 8.153 0.498 6.268 90 2HG2 THR 14 3HG2 THR 14 9.800 -0.104 6.084 91 3HG2 THR 14 2HG2 THR 14 9.183 1.127 4.982 92 H LYS 15 H LYS 15 7.711 1.750 3.646 93 HA LYS 15 HA LYS 15 6.140 2.094 1.269 94 1HB LYS 15 2HB LYS 15 8.020 3.875 0.783 95 2HB LYS 15 1HB LYS 15 6.912 4.124 2.132 96 1HG LYS 15 2HG LYS 15 9.249 2.499 2.843 97 2HG LYS 15 1HG LYS 15 9.668 4.130 2.319 98 1HD LYS 15 2HD LYS 15 8.138 5.097 3.951 99 2HD LYS 15 1HD LYS 15 7.579 3.491 4.422 100 1HE LYS 15 2HE LYS 15 9.759 2.918 5.298 101 2HE LYS 15 1HE LYS 15 10.458 4.406 4.659 102 1HZ LYS 15 3HZ LYS 15 8.261 5.119 6.205 103 2HZ LYS 15 2HZ LYS 15 9.149 3.992 7.115 104 3HZ LYS 15 1HZ LYS 15 9.900 5.403 6.538 105 H GLU 16 H GLU 16 8.909 0.203 1.858 106 HA GLU 16 HA GLU 16 10.084 0.375 -0.792 107 1HB GLU 16 2HB GLU 16 10.343 -1.578 1.498 108 2HB GLU 16 1HB GLU 16 11.134 -1.869 -0.052 109 1HG GLU 16 2HG GLU 16 11.528 0.524 1.768 110 2HG GLU 16 1HG GLU 16 12.712 -0.729 1.392 111 H GLU 17 H GLU 17 7.901 -1.941 0.822 112 HA GLU 17 HA GLU 17 7.521 -3.480 -1.633 113 1HB GLU 17 2HB GLU 17 5.708 -3.569 0.775 114 2HB GLU 17 1HB GLU 17 6.110 -4.871 -0.345 115 1HG GLU 17 2HG GLU 17 8.560 -3.968 0.754 116 2HG GLU 17 1HG GLU 17 7.435 -4.132 2.103 117 H CYS 18 H CYS 18 6.212 -0.644 -0.237 118 HA CYS 18 HA CYS 18 3.558 -0.629 -1.281 119 1HB CYS 18 2HB CYS 18 4.695 0.974 0.362 120 2HB CYS 18 1HB CYS 18 5.325 1.787 -1.057 121 H SER 19 H SER 19 6.648 0.011 -2.697 122 HA SER 19 HA SER 19 5.652 1.393 -5.049 123 1HB SER 19 2HB SER 19 8.219 0.544 -4.005 124 2HB SER 19 1HB SER 19 8.092 0.176 -5.723 125 HG SER 19 HG SER 19 8.169 2.234 -6.135 126 H LYS 20 H LYS 20 5.147 -1.692 -4.088 127 HA LYS 20 HA LYS 20 5.430 -2.896 -6.758 128 1HB LYS 20 2HB LYS 20 6.333 -4.201 -4.975 129 2HB LYS 20 1HB LYS 20 4.889 -3.968 -3.990 130 1HG LYS 20 2HG LYS 20 4.752 -6.171 -4.938 131 2HG LYS 20 1HG LYS 20 3.580 -5.161 -5.784 132 1HD LYS 20 2HD LYS 20 4.915 -5.007 -7.715 133 2HD LYS 20 1HD LYS 20 6.380 -5.473 -6.850 134 1HE LYS 20 2HE LYS 20 5.178 -7.230 -8.388 135 2HE LYS 20 1HE LYS 20 5.802 -7.735 -6.817 136 1HZ LYS 20 2HZ LYS 20 3.051 -6.712 -7.054 137 2HZ LYS 20 1HZ LYS 20 3.393 -8.324 -7.466 138 3HZ LYS 20 3HZ LYS 20 3.708 -7.766 -5.896 139 H THR 21 H THR 21 2.923 -2.405 -4.222 140 HA THR 21 HA THR 21 0.892 -3.087 -6.273 141 HB THR 21 HB THR 21 0.621 -4.344 -4.223 142 HG1 THR 21 HG1 THR 21 -1.279 -3.505 -5.218 143 1HG2 THR 21 1HG2 THR 21 1.309 -1.752 -3.053 144 2HG2 THR 21 3HG2 THR 21 -0.062 -2.524 -2.255 145 3HG2 THR 21 2HG2 THR 21 1.480 -3.372 -2.377 146 H CYS 22 H CYS 22 2.241 -0.463 -4.674 147 HA CYS 22 HA CYS 22 0.338 1.353 -6.014 148 1HB CYS 22 2HB CYS 22 0.799 2.362 -3.327 149 2HB CYS 22 1HB CYS 22 -0.716 2.184 -4.202 150 H THR 23 H THR 23 1.139 3.732 -4.969 151 HA THR 23 HA THR 23 4.092 3.748 -5.363 152 HB THR 23 HB THR 23 2.456 6.076 -6.227 153 HG1 THR 23 HG1 THR 23 1.367 4.822 -7.505 154 1HG2 THR 23 3HG2 THR 23 5.132 4.986 -6.615 155 2HG2 THR 23 2HG2 THR 23 4.365 5.406 -8.147 156 3HG2 THR 23 1HG2 THR 23 4.544 6.626 -6.887 157 H LYS 24 H LYS 24 1.496 4.632 -3.462 158 HA LYS 24 HA LYS 24 3.246 6.261 -1.709 159 1HB LYS 24 2HB LYS 24 1.059 7.275 -3.315 160 2HB LYS 24 1HB LYS 24 0.709 7.493 -1.601 161 1HG LYS 24 2HG LYS 24 1.967 9.388 -1.893 162 2HG LYS 24 1HG LYS 24 3.303 8.264 -1.636 163 1HD LYS 24 2HD LYS 24 3.603 7.975 -4.021 164 2HD LYS 24 1HD LYS 24 2.153 8.921 -4.361 165 1HE LYS 24 2HE LYS 24 3.695 10.589 -2.734 166 2HE LYS 24 1HE LYS 24 4.865 9.838 -3.820 167 1HZ LYS 24 2HZ LYS 24 2.331 10.946 -4.850 168 2HZ LYS 24 1HZ LYS 24 3.677 11.950 -4.592 169 3HZ LYS 24 3HZ LYS 24 3.783 10.655 -5.682 170 HA PRO 25 HA PRO 25 1.070 4.275 1.600 171 1HB PRO 25 2HB PRO 25 0.573 6.330 3.341 172 2HB PRO 25 1HB PRO 25 2.186 5.641 3.083 173 1HG PRO 25 2HG PRO 25 1.080 8.242 2.124 174 2HG PRO 25 1HG PRO 25 2.756 7.799 2.486 175 1HD PRO 25 1HD PRO 25 1.636 7.977 -0.089 176 2HD PRO 25 2HD PRO 25 3.162 7.166 0.317 177 H CYS 26 H CYS 26 -0.783 3.614 0.586 178 HA CYS 26 HA CYS 26 -3.118 5.110 0.039 179 1HB CYS 26 2HB CYS 26 -2.547 2.237 0.763 180 2HB CYS 26 1HB CYS 26 -4.205 2.783 0.654 181 H SER 27 H SER 27 -5.119 3.938 1.763 182 HA SER 27 HA SER 27 -4.583 5.536 4.172 183 1HB SER 27 2HB SER 27 -6.862 5.334 2.986 184 2HB SER 27 1HB SER 27 -6.978 3.749 3.744 185 HG SER 27 HG SER 27 -6.297 6.021 5.260 186 H CYS 28 H CYS 28 -3.046 2.926 3.547 187 HA CYS 28 HA CYS 28 -3.410 1.824 6.283 188 1HB CYS 28 2HB CYS 28 -3.316 -0.535 5.110 189 2HB CYS 28 1HB CYS 28 -4.855 0.306 5.309 190 H CYS 29 H CYS 29 -1.439 1.942 3.312 191 HA CYS 29 HA CYS 29 0.616 0.246 4.219 192 1HB CYS 29 2HB CYS 29 1.203 2.673 2.593 193 2HB CYS 29 1HB CYS 29 1.771 1.041 2.418 194 HA PRO 30 HA PRO 30 2.951 2.919 6.939 195 1HB PRO 30 2HB PRO 30 5.057 4.174 5.689 196 2HB PRO 30 1HB PRO 30 5.059 2.457 6.133 197 1HG PRO 30 2HG PRO 30 4.619 3.709 3.441 198 2HG PRO 30 1HG PRO 30 5.388 2.165 3.842 199 1HD PRO 30 1HD PRO 30 2.866 2.461 2.869 200 2HD PRO 30 2HD PRO 30 3.404 1.039 3.779 201 H LYS 31 HN LYS 31 3.766 5.301 7.414 202 HA LYS 31 HA LYS 31 1.639 7.100 6.468 203 1HB LYS 31 2HB LYS 31 2.696 8.696 8.119 204 2HB LYS 31 1HB LYS 31 2.146 7.178 8.829 205 1HG LYS 31 2HG LYS 31 4.231 6.728 9.540 206 2HG LYS 31 1HG LYS 31 4.831 6.824 7.884 207 1HD LYS 31 2HD LYS 31 5.937 8.693 8.481 208 2HD LYS 31 1HD LYS 31 4.371 9.487 8.644 209 1HE LYS 31 2HE LYS 31 5.674 7.873 10.851 210 2HE LYS 31 1HE LYS 31 5.800 9.627 10.712 211 1HZ LYS 31 3HZ LYS 31 3.104 8.753 10.473 212 2HZ LYS 31 2HZ LYS 31 3.788 8.221 11.934 213 3HZ LYS 31 1HZ LYS 31 3.778 9.876 11.551 Start of MODEL 2 Raw file had 213 H/Q atoms Start of MODEL 2 1 1H SER 1 2H SER 1 7.342 5.176 -1.109 2 2H SER 1 1H SER 1 7.975 6.315 -0.018 3 3H SER 1 3H SER 1 8.846 5.904 -1.413 4 HA SER 1 HA SER 1 9.418 3.802 -0.622 5 1HB SER 1 2HB SER 1 10.869 5.071 0.631 6 2HB SER 1 1HB SER 1 9.581 6.060 1.313 7 HG SER 1 HG SER 1 9.878 4.840 3.004 8 HA PRO 2 HA PRO 2 5.888 1.882 1.167 9 1HB PRO 2 2HB PRO 2 6.704 -0.624 0.424 10 2HB PRO 2 1HB PRO 2 5.768 0.502 -0.559 11 1HG PRO 2 2HG PRO 2 8.554 -0.308 -0.912 12 2HG PRO 2 1HG PRO 2 7.523 0.621 -2.008 13 1HD PRO 2 1HD PRO 2 9.592 1.584 -0.242 14 2HD PRO 2 2HD PRO 2 8.640 2.464 -1.451 15 H CYS 3 H CYS 3 5.356 0.672 2.897 16 HA CYS 3 HA CYS 3 7.206 0.813 5.049 17 1HB CYS 3 2HB CYS 3 5.412 -0.458 6.299 18 2HB CYS 3 1HB CYS 3 4.920 1.045 5.565 19 H GLN 4 H GLN 4 6.950 -1.431 6.525 20 HA GLN 4 HA GLN 4 8.932 -3.164 5.236 21 1HB GLN 4 2HB GLN 4 7.646 -3.775 7.882 22 2HB GLN 4 1HB GLN 4 9.304 -4.072 7.357 23 1HG GLN 4 2HG GLN 4 9.154 -1.357 7.103 24 2HG GLN 4 1HG GLN 4 8.101 -1.627 8.493 25 1HE2 GLN 4 2HE2 GLN 4 10.809 -3.138 10.437 26 2HE2 GLN 4 1HE2 GLN 4 9.173 -3.417 10.081 27 H LYS 5 H LYS 5 5.914 -3.169 4.462 28 HA LYS 5 HA LYS 5 5.756 -6.131 4.282 29 1HB LYS 5 2HB LYS 5 3.881 -4.294 5.657 30 2HB LYS 5 1HB LYS 5 3.156 -5.554 4.655 31 1HG LYS 5 2HG LYS 5 3.881 -7.243 6.017 32 2HG LYS 5 1HG LYS 5 5.393 -6.418 6.394 33 1HD LYS 5 2HD LYS 5 3.816 -4.754 7.696 34 2HD LYS 5 1HD LYS 5 2.704 -6.125 7.694 35 1HE LYS 5 2HE LYS 5 4.817 -7.473 8.499 36 2HE LYS 5 1HE LYS 5 5.411 -5.884 8.979 37 1HZ LYS 5 2HZ LYS 5 2.812 -5.965 9.847 38 2HZ LYS 5 1HZ LYS 5 3.420 -7.512 10.202 39 3HZ LYS 5 3HZ LYS 5 4.204 -6.135 10.807 40 H CYS 6 H CYS 6 5.983 -3.410 2.675 41 HA CYS 6 HA CYS 6 3.916 -3.990 0.611 42 1HB CYS 6 2HB CYS 6 5.124 -1.620 1.795 43 2HB CYS 6 1HB CYS 6 5.250 -1.589 0.048 44 H THR 7 H THR 7 7.394 -3.584 1.172 45 HA THR 7 HA THR 7 8.315 -3.386 -1.439 46 HB THR 7 HB THR 7 9.568 -5.038 0.762 47 HG1 THR 7 HG1 THR 7 9.027 -2.633 0.940 48 1HG2 THR 7 1HG2 THR 7 10.339 -4.527 -1.970 49 2HG2 THR 7 3HG2 THR 7 11.506 -3.794 -0.870 50 3HG2 THR 7 2HG2 THR 7 11.152 -5.519 -0.759 51 H SER 8 H SER 8 8.815 -6.549 0.000 52 HA SER 8 HA SER 8 8.030 -7.704 -2.604 53 1HB SER 8 2HB SER 8 10.038 -8.393 -0.933 54 2HB SER 8 1HB SER 8 8.776 -9.442 -0.295 55 HG SER 8 HG SER 8 9.426 -10.654 -1.911 56 H GLY 9 H GLY 9 6.106 -6.405 -0.682 57 1HA GLY 9 2HA GLY 9 4.211 -8.691 -0.637 58 2HA GLY 9 1HA GLY 9 4.568 -7.947 0.916 59 H CYS 10 H CYS 10 4.327 -6.001 -2.063 60 HA CYS 10 HA CYS 10 2.411 -4.263 -0.824 61 1HB CYS 10 2HB CYS 10 3.803 -3.652 -2.859 62 2HB CYS 10 1HB CYS 10 2.696 -4.640 -3.816 63 H LYS 11 H LYS 11 0.433 -4.938 -0.218 64 HA LYS 11 HA LYS 11 -0.951 -6.893 -2.019 65 1HB LYS 11 2HB LYS 11 -0.975 -6.492 0.953 66 2HB LYS 11 1HB LYS 11 -2.357 -7.250 0.162 67 1HG LYS 11 2HG LYS 11 -0.948 -8.978 -0.787 68 2HG LYS 11 1HG LYS 11 0.507 -8.167 -0.208 69 1HD LYS 11 2HD LYS 11 0.118 -8.752 2.011 70 2HD LYS 11 1HD LYS 11 -1.620 -8.929 1.767 71 1HE LYS 11 2HE LYS 11 0.418 -10.778 0.505 72 2HE LYS 11 1HE LYS 11 -0.352 -11.110 2.057 73 1HZ LYS 11 2HZ LYS 11 -2.361 -10.394 0.278 74 2HZ LYS 11 1HZ LYS 11 -1.375 -11.514 -0.534 75 3HZ LYS 11 3HZ LYS 11 -2.072 -11.924 0.957 76 H CYS 12 H CYS 12 -1.049 -3.629 -1.461 77 HA CYS 12 HA CYS 12 -3.875 -3.288 -1.080 78 1HB CYS 12 2HB CYS 12 -2.025 -1.224 -2.234 79 2HB CYS 12 1HB CYS 12 -3.394 -1.038 -1.181 80 H ALA 13 H ALA 13 -5.317 -3.723 -2.650 81 HA ALA 13 HA ALA 13 -4.499 -3.523 -5.502 82 1HB ALA 13 2HB ALA 13 -6.289 -5.214 -4.039 83 2HB ALA 13 1HB ALA 13 -7.244 -4.283 -5.192 84 3HB ALA 13 3HB ALA 13 -5.902 -5.277 -5.759 85 H THR 14 H THR 14 -6.259 -1.934 -3.019 86 HA THR 14 HA THR 14 -6.901 0.304 -4.832 87 HB THR 14 HB THR 14 -9.238 0.300 -3.557 88 HG1 THR 14 HG1 THR 14 -9.676 -2.197 -3.772 89 1HG2 THR 14 3HG2 THR 14 -8.852 0.200 -6.023 90 2HG2 THR 14 2HG2 THR 14 -8.691 -1.552 -5.892 91 3HG2 THR 14 1HG2 THR 14 -10.226 -0.774 -5.504 92 H LYS 15 H LYS 15 -8.227 1.939 -3.102 93 HA LYS 15 HA LYS 15 -6.163 2.509 -1.113 94 1HB LYS 15 2HB LYS 15 -7.680 4.410 -0.495 95 2HB LYS 15 1HB LYS 15 -7.294 4.371 -2.215 96 1HG LYS 15 2HG LYS 15 -9.473 4.178 -2.738 97 2HG LYS 15 1HG LYS 15 -9.615 2.739 -1.727 98 1HD LYS 15 2HD LYS 15 -11.111 4.178 -0.668 99 2HD LYS 15 1HD LYS 15 -9.633 4.492 0.244 100 1HE LYS 15 2HE LYS 15 -9.686 6.154 -2.112 101 2HE LYS 15 1HE LYS 15 -11.182 6.365 -1.202 102 1HZ LYS 15 2HZ LYS 15 -9.505 6.428 0.796 103 2HZ LYS 15 1HZ LYS 15 -8.426 6.942 -0.412 104 3HZ LYS 15 3HZ LYS 15 -9.844 7.823 -0.113 105 H GLU 16 H GLU 16 -9.178 0.777 -1.143 106 HA GLU 16 HA GLU 16 -9.814 0.992 1.650 107 1HB GLU 16 2HB GLU 16 -10.765 -0.500 -0.616 108 2HB GLU 16 1HB GLU 16 -10.523 -1.607 0.736 109 1HG GLU 16 2HG GLU 16 -12.478 -0.877 1.583 110 2HG GLU 16 1HG GLU 16 -11.701 0.681 1.866 111 H GLU 17 H GLU 17 -7.895 -1.371 -0.204 112 HA GLU 17 HA GLU 17 -7.052 -2.791 2.204 113 1HB GLU 17 2HB GLU 17 -5.640 -2.908 -0.461 114 2HB GLU 17 1HB GLU 17 -5.810 -4.180 0.749 115 1HG GLU 17 2HG GLU 17 -8.018 -3.047 -0.996 116 2HG GLU 17 1HG GLU 17 -7.305 -4.656 -1.116 117 H CYS 18 H CYS 18 -5.789 -0.264 0.098 118 HA CYS 18 HA CYS 18 -3.128 -0.107 1.072 119 1HB CYS 18 2HB CYS 18 -4.216 1.149 -0.863 120 2HB CYS 18 1HB CYS 18 -4.808 2.273 0.346 121 H SER 19 H SER 19 -6.153 0.933 2.343 122 HA SER 19 HA SER 19 -5.032 2.703 4.385 123 1HB SER 19 2HB SER 19 -7.233 3.134 4.958 124 2HB SER 19 1HB SER 19 -7.479 2.551 3.315 125 HG SER 19 HG SER 19 -8.820 1.319 4.487 126 H LYS 20 H LYS 20 -5.880 -0.617 4.030 127 HA LYS 20 HA LYS 20 -5.898 -1.312 6.827 128 1HB LYS 20 2HB LYS 20 -6.724 -2.532 4.552 129 2HB LYS 20 1HB LYS 20 -5.210 -3.391 4.837 130 1HG LYS 20 2HG LYS 20 -5.922 -3.959 7.110 131 2HG LYS 20 1HG LYS 20 -7.405 -3.028 6.899 132 1HD LYS 20 2HD LYS 20 -6.948 -5.024 4.785 133 2HD LYS 20 1HD LYS 20 -7.165 -5.722 6.389 134 1HE LYS 20 2HE LYS 20 -9.375 -5.306 6.320 135 2HE LYS 20 1HE LYS 20 -9.076 -3.598 5.994 136 1HZ LYS 20 3HZ LYS 20 -8.799 -5.609 3.855 137 2HZ LYS 20 2HZ LYS 20 -10.325 -4.977 4.253 138 3HZ LYS 20 1HZ LYS 20 -9.087 -3.942 3.721 139 H THR 21 H THR 21 -3.351 -1.211 4.353 140 HA THR 21 HA THR 21 -1.479 -2.168 6.460 141 HB THR 21 HB THR 21 -0.216 -3.275 4.879 142 HG1 THR 21 HG1 THR 21 0.455 -1.952 3.403 143 1HG2 THR 21 3HG2 THR 21 -2.806 -3.832 4.744 144 2HG2 THR 21 2HG2 THR 21 -2.629 -3.182 3.114 145 3HG2 THR 21 1HG2 THR 21 -1.663 -4.568 3.621 146 H CYS 22 H CYS 22 -2.363 0.466 4.597 147 HA CYS 22 HA CYS 22 -0.166 2.060 5.759 148 1HB CYS 22 2HB CYS 22 -0.517 2.805 2.946 149 2HB CYS 22 1HB CYS 22 0.963 2.615 3.878 150 H THR 23 H THR 23 -0.507 4.441 4.626 151 HA THR 23 HA THR 23 -3.422 5.019 4.851 152 HB THR 23 HB THR 23 -1.162 6.821 5.722 153 HG1 THR 23 HG1 THR 23 -2.579 4.812 7.019 154 1HG2 THR 23 2HG2 THR 23 -4.012 7.159 5.350 155 2HG2 THR 23 1HG2 THR 23 -3.576 7.429 7.037 156 3HG2 THR 23 3HG2 THR 23 -2.796 8.367 5.765 157 H LYS 24 H LYS 24 -0.686 5.142 2.971 158 HA LYS 24 HA LYS 24 -2.023 6.842 0.962 159 1HB LYS 24 2HB LYS 24 0.172 7.737 2.622 160 2HB LYS 24 1HB LYS 24 0.683 7.674 0.938 161 1HG LYS 24 2HG LYS 24 -0.518 9.517 0.455 162 2HG LYS 24 1HG LYS 24 -1.979 8.784 1.119 163 1HD LYS 24 2HD LYS 24 -1.557 9.608 3.288 164 2HD LYS 24 1HD LYS 24 0.144 9.912 2.938 165 1HE LYS 24 2HE LYS 24 -1.903 11.361 1.310 166 2HE LYS 24 1HE LYS 24 -1.629 11.898 2.967 167 1HZ LYS 24 1HZ LYS 24 0.851 11.426 1.736 168 2HZ LYS 24 3HZ LYS 24 -0.071 12.419 0.716 169 3HZ LYS 24 2HZ LYS 24 0.221 12.892 2.322 170 HA PRO 25 HA PRO 25 0.083 4.188 -1.911 171 1HB PRO 25 2HB PRO 25 0.987 5.934 -3.818 172 2HB PRO 25 1HB PRO 25 -0.721 5.496 -3.635 173 1HG PRO 25 2HG PRO 25 0.657 8.034 -2.892 174 2HG PRO 25 1HG PRO 25 -1.041 7.761 -3.317 175 1HD PRO 25 1HD PRO 25 -0.030 8.107 -0.702 176 2HD PRO 25 2HD PRO 25 -1.643 7.494 -1.119 177 H CYS 26 H CYS 26 1.734 3.428 -0.661 178 HA CYS 26 HA CYS 26 4.198 4.642 -0.050 179 1HB CYS 26 2HB CYS 26 3.325 1.804 -0.604 180 2HB CYS 26 1HB CYS 26 5.020 2.165 -0.333 181 H SER 27 H SER 27 6.184 3.128 -1.428 182 HA SER 27 HA SER 27 6.084 4.502 -4.020 183 1HB SER 27 2HB SER 27 8.344 4.111 -4.157 184 2HB SER 27 1HB SER 27 8.157 3.934 -2.415 185 HG SER 27 HG SER 27 9.265 2.160 -3.355 186 H CYS 28 H CYS 28 4.146 2.187 -3.397 187 HA CYS 28 HA CYS 28 4.693 0.765 -5.950 188 1HB CYS 28 2HB CYS 28 4.177 -1.434 -4.579 189 2HB CYS 28 1HB CYS 28 5.821 -0.793 -4.670 190 H CYS 29 H CYS 29 2.434 1.454 -3.294 191 HA CYS 29 HA CYS 29 0.265 -0.082 -4.254 192 1HB CYS 29 2HB CYS 29 -0.130 2.584 -2.976 193 2HB CYS 29 1HB CYS 29 -0.942 1.074 -2.699 194 HA PRO 30 HA PRO 30 -1.343 2.581 -7.486 195 1HB PRO 30 2HB PRO 30 -3.381 4.217 -6.631 196 2HB PRO 30 1HB PRO 30 -3.574 2.476 -6.909 197 1HG PRO 30 2HG PRO 30 -3.282 3.949 -4.312 198 2HG PRO 30 1HG PRO 30 -4.188 2.468 -4.661 199 1HD PRO 30 1HD PRO 30 -1.764 2.592 -3.412 200 2HD PRO 30 2HD PRO 30 -2.394 1.141 -4.211 201 H LYS 31 HN LYS 31 -1.574 4.916 -8.360 202 HA LYS 31 HA LYS 31 0.630 6.509 -7.354 203 1HB LYS 31 2HB LYS 31 -0.032 8.111 -9.118 204 2HB LYS 31 1HB LYS 31 0.049 6.466 -9.752 205 1HG LYS 31 2HG LYS 31 -2.152 6.451 -10.247 206 2HG LYS 31 1HG LYS 31 -2.583 7.079 -8.655 207 1HD LYS 31 2HD LYS 31 -3.271 8.709 -10.307 208 2HD LYS 31 1HD LYS 31 -1.876 9.363 -9.447 209 1HE LYS 31 2HE LYS 31 -0.905 7.807 -11.636 210 2HE LYS 31 1HE LYS 31 -2.153 8.890 -12.253 211 1HZ LYS 31 3HZ LYS 31 -0.904 10.611 -10.773 212 2HZ LYS 31 2HZ LYS 31 0.399 9.536 -10.956 213 3HZ LYS 31 1HZ LYS 31 -0.327 10.238 -12.323 Start of MODEL 3 Raw file had 213 H/Q atoms Start of MODEL 3 1 1H SER 1 3H SER 1 7.693 5.006 -1.773 2 2H SER 1 2H SER 1 8.990 5.912 -1.154 3 3H SER 1 1H SER 1 9.104 5.202 -2.694 4 HA SER 1 HA SER 1 9.515 3.129 -1.900 5 1HB SER 1 2HB SER 1 11.287 3.385 -0.471 6 2HB SER 1 1HB SER 1 11.016 5.095 -0.795 7 HG SER 1 HG SER 1 10.026 5.311 1.119 8 HA PRO 2 HA PRO 2 6.155 1.790 0.551 9 1HB PRO 2 2HB PRO 2 6.670 -0.857 0.088 10 2HB PRO 2 1HB PRO 2 5.707 0.216 -0.932 11 1HG PRO 2 2HG PRO 2 8.381 -0.877 -1.447 12 2HG PRO 2 1HG PRO 2 7.277 -0.069 -2.567 13 1HD PRO 2 1HD PRO 2 9.607 1.012 -1.315 14 2HD PRO 2 2HD PRO 2 8.473 1.797 -2.427 15 H CYS 3 H CYS 3 5.669 0.719 2.405 16 HA CYS 3 HA CYS 3 7.675 0.988 4.412 17 1HB CYS 3 2HB CYS 3 5.905 0.059 5.932 18 2HB CYS 3 1HB CYS 3 5.416 1.443 4.995 19 H GLN 4 H GLN 4 7.267 -1.083 6.146 20 HA GLN 4 HA GLN 4 9.141 -3.049 5.080 21 1HB GLN 4 2HB GLN 4 9.159 -3.933 7.322 22 2HB GLN 4 1HB GLN 4 9.187 -2.172 7.409 23 1HG GLN 4 2HG GLN 4 6.735 -2.164 7.766 24 2HG GLN 4 1HG GLN 4 6.738 -3.928 7.730 25 1HE2 GLN 4 2HE2 GLN 4 8.309 -4.238 10.948 26 2HE2 GLN 4 1HE2 GLN 4 8.142 -5.013 9.447 27 H LYS 5 H LYS 5 6.041 -2.921 4.411 28 HA LYS 5 HA LYS 5 5.761 -5.892 4.449 29 1HB LYS 5 2HB LYS 5 3.938 -3.843 5.605 30 2HB LYS 5 1HB LYS 5 3.196 -5.212 4.776 31 1HG LYS 5 2HG LYS 5 5.116 -6.466 6.280 32 2HG LYS 5 1HG LYS 5 4.652 -5.135 7.341 33 1HD LYS 5 2HD LYS 5 2.309 -6.328 6.123 34 2HD LYS 5 1HD LYS 5 3.261 -7.550 6.965 35 1HE LYS 5 2HE LYS 5 2.455 -6.798 8.924 36 2HE LYS 5 1HE LYS 5 3.227 -5.242 8.621 37 1HZ LYS 5 1HZ LYS 5 0.903 -5.454 7.050 38 2HZ LYS 5 3HZ LYS 5 0.508 -5.815 8.659 39 3HZ LYS 5 2HZ LYS 5 1.254 -4.336 8.280 40 H CYS 6 H CYS 6 6.006 -3.267 2.606 41 HA CYS 6 HA CYS 6 3.913 -4.025 0.643 42 1HB CYS 6 2HB CYS 6 5.282 -1.591 1.521 43 2HB CYS 6 1HB CYS 6 5.215 -1.739 -0.222 44 H THR 7 H THR 7 7.382 -3.897 1.170 45 HA THR 7 HA THR 7 8.338 -3.884 -1.441 46 HB THR 7 HB THR 7 9.348 -5.452 0.931 47 HG1 THR 7 HG1 THR 7 10.040 -3.558 1.448 48 1HG2 THR 7 3HG2 THR 7 10.486 -5.070 -1.833 49 2HG2 THR 7 2HG2 THR 7 11.536 -5.361 -0.447 50 3HG2 THR 7 1HG2 THR 7 10.329 -6.562 -0.905 51 H SER 8 H SER 8 8.613 -7.013 0.053 52 HA SER 8 HA SER 8 7.613 -8.178 -2.472 53 1HB SER 8 2HB SER 8 8.281 -10.350 -1.322 54 2HB SER 8 1HB SER 8 9.607 -9.223 -1.596 55 HG SER 8 HG SER 8 9.849 -9.637 0.491 56 H GLY 9 H GLY 9 5.903 -6.695 -0.455 57 1HA GLY 9 2HA GLY 9 3.861 -8.848 -0.260 58 2HA GLY 9 1HA GLY 9 4.365 -8.118 1.256 59 H CYS 10 H CYS 10 3.841 -6.397 -1.864 60 HA CYS 10 HA CYS 10 2.257 -4.393 -0.514 61 1HB CYS 10 2HB CYS 10 3.405 -4.025 -2.740 62 2HB CYS 10 1HB CYS 10 2.161 -5.038 -3.477 63 H LYS 11 H LYS 11 0.351 -4.937 0.424 64 HA LYS 11 HA LYS 11 -1.322 -6.992 -0.945 65 1HB LYS 11 2HB LYS 11 -0.738 -7.435 1.403 66 2HB LYS 11 1HB LYS 11 -1.512 -5.924 1.883 67 1HG LYS 11 2HG LYS 11 -3.576 -6.841 1.792 68 2HG LYS 11 1HG LYS 11 -3.255 -7.583 0.225 69 1HD LYS 11 2HD LYS 11 -1.795 -8.824 2.466 70 2HD LYS 11 1HD LYS 11 -3.549 -8.981 2.570 71 1HE LYS 11 2HE LYS 11 -2.383 -9.484 -0.108 72 2HE LYS 11 1HE LYS 11 -1.979 -10.671 1.132 73 1HZ LYS 11 2HZ LYS 11 -4.644 -10.186 1.488 74 2HZ LYS 11 1HZ LYS 11 -4.461 -10.218 -0.201 75 3HZ LYS 11 3HZ LYS 11 -3.965 -11.546 0.728 76 H CYS 12 H CYS 12 -1.238 -3.612 -0.821 77 HA CYS 12 HA CYS 12 -4.053 -3.150 -0.496 78 1HB CYS 12 2HB CYS 12 -2.171 -1.283 -1.904 79 2HB CYS 12 1HB CYS 12 -3.516 -0.944 -0.859 80 H ALA 13 H ALA 13 -5.501 -3.756 -2.002 81 HA ALA 13 HA ALA 13 -4.672 -4.086 -4.825 82 1HB ALA 13 3HB ALA 13 -6.200 -5.734 -3.593 83 2HB ALA 13 2HB ALA 13 -7.439 -4.481 -3.654 84 3HB ALA 13 1HB ALA 13 -6.796 -5.157 -5.150 85 H THR 14 H THR 14 -6.261 -1.874 -2.727 86 HA THR 14 HA THR 14 -6.544 0.079 -4.905 87 HB THR 14 HB THR 14 -8.723 -0.801 -5.149 88 HG1 THR 14 HG1 THR 14 -9.714 0.987 -4.713 89 1HG2 THR 14 1HG2 THR 14 -8.255 -1.704 -2.450 90 2HG2 THR 14 3HG2 THR 14 -9.834 -0.924 -2.552 91 3HG2 THR 14 2HG2 THR 14 -9.447 -2.278 -3.615 92 H LYS 15 H LYS 15 -7.370 2.237 -3.817 93 HA LYS 15 HA LYS 15 -5.622 2.826 -1.629 94 1HB LYS 15 2HB LYS 15 -6.736 4.985 -1.535 95 2HB LYS 15 1HB LYS 15 -6.568 4.524 -3.230 96 1HG LYS 15 2HG LYS 15 -8.928 3.505 -2.995 97 2HG LYS 15 1HG LYS 15 -9.044 4.444 -1.506 98 1HD LYS 15 2HD LYS 15 -8.127 5.821 -4.005 99 2HD LYS 15 1HD LYS 15 -9.847 5.482 -3.805 100 1HE LYS 15 2HE LYS 15 -8.252 6.796 -1.609 101 2HE LYS 15 1HE LYS 15 -8.966 7.745 -2.913 102 1HZ LYS 15 3HZ LYS 15 -10.699 5.795 -1.626 103 2HZ LYS 15 2HZ LYS 15 -10.264 7.144 -0.689 104 3HZ LYS 15 1HZ LYS 15 -11.048 7.359 -2.181 105 H GLU 16 H GLU 16 -8.685 1.285 -1.714 106 HA GLU 16 HA GLU 16 -9.662 2.057 0.884 107 1HB GLU 16 2HB GLU 16 -10.134 -0.503 -0.681 108 2HB GLU 16 1HB GLU 16 -11.084 0.043 0.702 109 1HG GLU 16 2HG GLU 16 -10.786 2.072 -1.405 110 2HG GLU 16 1HG GLU 16 -11.664 0.632 -1.922 111 H GLU 17 H GLU 17 -7.786 -0.769 -0.238 112 HA GLU 17 HA GLU 17 -7.363 -1.702 2.505 113 1HB GLU 17 2HB GLU 17 -5.841 -2.591 0.045 114 2HB GLU 17 1HB GLU 17 -6.164 -3.511 1.516 115 1HG GLU 17 2HG GLU 17 -8.628 -2.574 0.280 116 2HG GLU 17 1HG GLU 17 -7.682 -3.565 -0.830 117 H CYS 18 H CYS 18 -5.811 0.396 0.237 118 HA CYS 18 HA CYS 18 -3.133 0.336 1.244 119 1HB CYS 18 2HB CYS 18 -3.942 1.450 -0.873 120 2HB CYS 18 1HB CYS 18 -4.540 2.758 0.137 121 H SER 19 H SER 19 -6.001 2.094 2.180 122 HA SER 19 HA SER 19 -4.610 3.851 4.054 123 1HB SER 19 2HB SER 19 -6.885 4.279 2.909 124 2HB SER 19 1HB SER 19 -7.556 3.185 4.115 125 HG SER 19 HG SER 19 -6.702 5.767 4.359 126 H LYS 20 H LYS 20 -5.233 0.632 4.053 127 HA LYS 20 HA LYS 20 -5.787 0.417 6.943 128 1HB LYS 20 2HB LYS 20 -6.660 -0.955 4.693 129 2HB LYS 20 1HB LYS 20 -5.493 -2.057 5.424 130 1HG LYS 20 2HG LYS 20 -7.042 -0.946 7.541 131 2HG LYS 20 1HG LYS 20 -8.168 -1.465 6.286 132 1HD LYS 20 2HD LYS 20 -7.680 -3.673 6.574 133 2HD LYS 20 1HD LYS 20 -5.968 -3.358 6.867 134 1HE LYS 20 2HE LYS 20 -6.648 -4.019 8.988 135 2HE LYS 20 1HE LYS 20 -6.879 -2.274 9.102 136 1HZ LYS 20 2HZ LYS 20 -9.193 -3.251 7.986 137 2HZ LYS 20 1HZ LYS 20 -8.812 -4.352 9.223 138 3HZ LYS 20 3HZ LYS 20 -8.988 -2.703 9.581 139 H THR 21 H THR 21 -3.284 -0.340 4.532 140 HA THR 21 HA THR 21 -1.580 -1.346 6.753 141 HB THR 21 HB THR 21 -1.765 -2.959 4.961 142 HG1 THR 21 HG1 THR 21 0.366 -2.380 5.904 143 1HG2 THR 21 1HG2 THR 21 -1.747 -0.560 3.363 144 2HG2 THR 21 3HG2 THR 21 -0.518 -1.682 2.780 145 3HG2 THR 21 2HG2 THR 21 -2.201 -2.199 2.896 146 H CYS 22 H CYS 22 -2.007 1.198 4.599 147 HA CYS 22 HA CYS 22 0.453 2.500 5.640 148 1HB CYS 22 2HB CYS 22 -0.130 3.141 2.808 149 2HB CYS 22 1HB CYS 22 1.419 2.959 3.621 150 H THR 23 H THR 23 0.328 4.908 4.501 151 HA THR 23 HA THR 23 -2.427 5.871 5.111 152 HB THR 23 HB THR 23 0.017 7.610 5.193 153 HG1 THR 23 HG1 THR 23 0.525 5.933 6.551 154 1HG2 THR 23 3HG2 THR 23 -2.716 8.027 5.595 155 2HG2 THR 23 2HG2 THR 23 -2.040 7.971 7.223 156 3HG2 THR 23 1HG2 THR 23 -1.416 9.129 6.048 157 H LYS 24 H LYS 24 -0.113 5.474 2.753 158 HA LYS 24 HA LYS 24 -1.703 6.948 0.790 159 1HB LYS 24 2HB LYS 24 -0.224 8.658 0.309 160 2HB LYS 24 1HB LYS 24 0.141 8.460 2.016 161 1HG LYS 24 2HG LYS 24 1.972 6.844 1.354 162 2HG LYS 24 1HG LYS 24 1.690 7.314 -0.322 163 1HD LYS 24 2HD LYS 24 2.522 9.140 1.951 164 2HD LYS 24 1HD LYS 24 3.510 8.660 0.571 165 1HE LYS 24 2HE LYS 24 1.800 9.727 -0.935 166 2HE LYS 24 1HE LYS 24 0.991 10.343 0.506 167 1HZ LYS 24 2HZ LYS 24 3.830 10.848 0.431 168 2HZ LYS 24 1HZ LYS 24 2.963 11.615 -0.812 169 3HZ LYS 24 3HZ LYS 24 2.548 11.898 0.809 170 HA PRO 25 HA PRO 25 0.110 4.009 -2.014 171 1HB PRO 25 2HB PRO 25 0.831 5.502 -4.190 172 2HB PRO 25 1HB PRO 25 -0.854 5.141 -3.779 173 1HG PRO 25 2HG PRO 25 0.631 7.705 -3.505 174 2HG PRO 25 1HG PRO 25 -1.110 7.429 -3.670 175 1HD PRO 25 1HD PRO 25 0.280 8.023 -1.272 176 2HD PRO 25 2HD PRO 25 -1.410 7.492 -1.398 177 H CYS 26 H CYS 26 1.850 3.303 -0.938 178 HA CYS 26 HA CYS 26 4.383 4.485 -0.651 179 1HB CYS 26 2HB CYS 26 3.377 1.653 -0.908 180 2HB CYS 26 1HB CYS 26 5.102 1.963 -0.834 181 H SER 27 H SER 27 6.192 2.830 -2.089 182 HA SER 27 HA SER 27 5.900 4.024 -4.749 183 1HB SER 27 2HB SER 27 8.092 3.470 -3.300 184 2HB SER 27 1HB SER 27 8.001 1.977 -4.230 185 HG SER 27 HG SER 27 8.946 4.288 -5.013 186 H CYS 28 H CYS 28 3.974 1.785 -3.764 187 HA CYS 28 HA CYS 28 4.248 0.209 -6.279 188 1HB CYS 28 2HB CYS 28 3.737 -1.878 -4.735 189 2HB CYS 28 1HB CYS 28 5.395 -1.332 -4.998 190 H CYS 29 H CYS 29 2.243 1.144 -3.505 191 HA CYS 29 HA CYS 29 -0.059 -0.329 -4.195 192 1HB CYS 29 2HB CYS 29 -0.242 2.412 -3.051 193 2HB CYS 29 1HB CYS 29 -1.075 0.953 -2.613 194 HA PRO 30 HA PRO 30 -1.873 2.211 -7.423 195 1HB PRO 30 2HB PRO 30 -3.776 3.956 -6.475 196 2HB PRO 30 1HB PRO 30 -4.039 2.209 -6.632 197 1HG PRO 30 2HG PRO 30 -3.460 3.815 -4.167 198 2HG PRO 30 1HG PRO 30 -4.434 2.347 -4.341 199 1HD PRO 30 1HD PRO 30 -1.900 2.466 -3.336 200 2HD PRO 30 2HD PRO 30 -2.642 0.992 -3.982 201 H LYS 31 HN LYS 31 -2.473 4.677 -8.146 202 HA LYS 31 HA LYS 31 -0.215 6.370 -7.155 203 1HB LYS 31 2HB LYS 31 -0.215 7.412 -9.385 204 2HB LYS 31 1HB LYS 31 -0.002 5.666 -9.524 205 1HG LYS 31 2HG LYS 31 -2.773 6.017 -9.540 206 2HG LYS 31 1HG LYS 31 -2.164 7.344 -10.530 207 1HD LYS 31 2HD LYS 31 -1.398 5.949 -12.166 208 2HD LYS 31 1HD LYS 31 -0.889 4.715 -11.013 209 1HE LYS 31 2HE LYS 31 -2.858 3.599 -11.166 210 2HE LYS 31 1HE LYS 31 -3.803 5.088 -11.115 211 1HZ LYS 31 3HZ LYS 31 -2.312 4.842 -13.537 212 2HZ LYS 31 2HZ LYS 31 -3.365 3.527 -13.312 213 3HZ LYS 31 1HZ LYS 31 -3.972 5.113 -13.316 Start of MODEL 4 Raw file had 213 H/Q atoms Start of MODEL 4 1 1H SER 1 2H SER 1 -6.610 -5.769 0.976 2 2H SER 1 1H SER 1 -7.437 -6.280 -0.418 3 3H SER 1 3H SER 1 -6.092 -5.256 -0.559 4 HA SER 1 HA SER 1 -8.128 -3.998 -0.875 5 1HB SER 1 2HB SER 1 -9.778 -5.142 0.336 6 2HB SER 1 1HB SER 1 -8.756 -5.318 1.759 7 HG SER 1 HG SER 1 -10.115 -3.037 0.795 8 HA PRO 2 HA PRO 2 -5.621 -0.897 0.856 9 1HB PRO 2 2HB PRO 2 -7.138 1.184 -0.130 10 2HB PRO 2 1HB PRO 2 -5.892 0.296 -0.991 11 1HG PRO 2 2HG PRO 2 -8.774 0.190 -1.420 12 2HG PRO 2 1HG PRO 2 -7.481 -0.500 -2.411 13 1HD PRO 2 1HD PRO 2 -9.232 -1.846 -0.566 14 2HD PRO 2 2HD PRO 2 -8.006 -2.513 -1.659 15 H CYS 3 H CYS 3 -5.396 -0.033 2.659 16 HA CYS 3 HA CYS 3 -7.442 -0.126 4.650 17 1HB CYS 3 2HB CYS 3 -5.644 1.058 6.025 18 2HB CYS 3 1HB CYS 3 -5.228 -0.495 5.354 19 H GLN 4 H GLN 4 -7.021 2.208 6.115 20 HA GLN 4 HA GLN 4 -8.791 4.026 4.659 21 1HB GLN 4 2HB GLN 4 -9.243 3.522 6.997 22 2HB GLN 4 1HB GLN 4 -7.641 4.098 7.460 23 1HG GLN 4 2HG GLN 4 -8.280 6.248 7.400 24 2HG GLN 4 1HG GLN 4 -9.130 6.036 5.870 25 1HE2 GLN 4 2HE2 GLN 4 -12.085 6.547 7.796 26 2HE2 GLN 4 1HE2 GLN 4 -11.033 7.228 6.651 27 H LYS 5 H LYS 5 -5.856 3.741 3.919 28 HA LYS 5 HA LYS 5 -5.300 6.652 3.780 29 1HB LYS 5 2HB LYS 5 -3.860 4.716 5.428 30 2HB LYS 5 1HB LYS 5 -2.809 5.577 4.303 31 1HG LYS 5 2HG LYS 5 -4.349 7.629 5.214 32 2HG LYS 5 1HG LYS 5 -4.300 6.600 6.646 33 1HD LYS 5 2HD LYS 5 -2.167 7.188 7.066 34 2HD LYS 5 1HD LYS 5 -1.679 6.746 5.430 35 1HE LYS 5 2HE LYS 5 -1.255 8.997 5.288 36 2HE LYS 5 1HE LYS 5 -2.971 9.044 4.881 37 1HZ LYS 5 3HZ LYS 5 -3.448 9.390 7.249 38 2HZ LYS 5 2HZ LYS 5 -1.781 9.451 7.571 39 3HZ LYS 5 1HZ LYS 5 -2.505 10.638 6.595 40 H CYS 6 H CYS 6 -5.762 3.983 2.157 41 HA CYS 6 HA CYS 6 -3.456 4.245 0.293 42 1HB CYS 6 2HB CYS 6 -5.042 2.082 1.398 43 2HB CYS 6 1HB CYS 6 -5.024 2.017 -0.354 44 H THR 7 H THR 7 -7.002 4.231 0.495 45 HA THR 7 HA THR 7 -7.649 4.111 -2.205 46 HB THR 7 HB THR 7 -8.927 5.795 -0.047 47 HG1 THR 7 HG1 THR 7 -9.032 3.570 0.285 48 1HG2 THR 7 1HG2 THR 7 -9.343 5.885 -2.864 49 2HG2 THR 7 3HG2 THR 7 -10.740 5.085 -2.144 50 3HG2 THR 7 2HG2 THR 7 -10.272 6.697 -1.603 51 H SER 8 H SER 8 -7.904 7.313 -0.772 52 HA SER 8 HA SER 8 -6.766 8.378 -3.283 53 1HB SER 8 2HB SER 8 -7.498 10.550 -2.475 54 2HB SER 8 1HB SER 8 -8.815 9.410 -2.217 55 HG SER 8 HG SER 8 -8.459 10.622 -0.347 56 H GLY 9 H GLY 9 -5.183 6.841 -1.223 57 1HA GLY 9 2HA GLY 9 -3.050 8.891 -0.966 58 2HA GLY 9 1HA GLY 9 -3.631 8.179 0.533 59 H CYS 10 H CYS 10 -3.475 6.101 -2.311 60 HA CYS 10 HA CYS 10 -1.782 4.233 -0.981 61 1HB CYS 10 2HB CYS 10 -3.131 3.756 -3.087 62 2HB CYS 10 1HB CYS 10 -1.864 4.592 -3.988 63 H LYS 11 H LYS 11 0.136 4.933 -0.169 64 HA LYS 11 HA LYS 11 1.830 6.673 -1.897 65 1HB LYS 11 2HB LYS 11 1.258 6.681 0.859 66 2HB LYS 11 1HB LYS 11 2.947 6.188 0.718 67 1HG LYS 11 2HG LYS 11 2.331 8.349 -1.126 68 2HG LYS 11 1HG LYS 11 1.959 8.806 0.537 69 1HD LYS 11 2HD LYS 11 4.432 7.407 0.596 70 2HD LYS 11 1HD LYS 11 4.532 8.579 -0.718 71 1HE LYS 11 2HE LYS 11 4.514 10.353 0.702 72 2HE LYS 11 1HE LYS 11 3.280 9.630 1.733 73 1HZ LYS 11 3HZ LYS 11 6.121 8.775 1.694 74 2HZ LYS 11 2HZ LYS 11 5.477 9.880 2.813 75 3HZ LYS 11 1HZ LYS 11 4.919 8.276 2.782 76 H CYS 12 H CYS 12 1.575 3.376 -1.367 77 HA CYS 12 HA CYS 12 4.371 2.794 -1.052 78 1HB CYS 12 2HB CYS 12 2.337 0.856 -2.090 79 2HB CYS 12 1HB CYS 12 3.691 0.603 -1.030 80 H ALA 13 H ALA 13 5.793 3.042 -2.685 81 HA ALA 13 HA ALA 13 4.867 3.034 -5.491 82 1HB ALA 13 1HB ALA 13 6.999 4.264 -4.086 83 2HB ALA 13 3HB ALA 13 7.744 3.107 -5.189 84 3HB ALA 13 2HB ALA 13 6.672 4.358 -5.817 85 H THR 14 H THR 14 6.334 0.984 -3.155 86 HA THR 14 HA THR 14 6.224 -1.308 -4.966 87 HB THR 14 HB THR 14 8.416 -0.851 -5.619 88 HG1 THR 14 HG1 THR 14 9.798 -2.026 -4.033 89 1HG2 THR 14 3HG2 THR 14 8.907 0.239 -2.833 90 2HG2 THR 14 2HG2 THR 14 10.084 0.222 -4.147 91 3HG2 THR 14 1HG2 THR 14 8.625 1.205 -4.281 92 H LYS 15 H LYS 15 7.183 -3.293 -3.527 93 HA LYS 15 HA LYS 15 5.565 -3.361 -1.160 94 1HB LYS 15 2HB LYS 15 6.628 -5.506 -0.706 95 2HB LYS 15 1HB LYS 15 6.307 -5.386 -2.436 96 1HG LYS 15 2HG LYS 15 8.499 -5.563 -2.916 97 2HG LYS 15 1HG LYS 15 8.894 -4.248 -1.809 98 1HD LYS 15 2HD LYS 15 10.016 -6.330 -1.118 99 2HD LYS 15 1HD LYS 15 8.829 -5.831 0.089 100 1HE LYS 15 2HE LYS 15 7.253 -7.466 -0.642 101 2HE LYS 15 1HE LYS 15 8.165 -7.790 -2.116 102 1HZ LYS 15 3HZ LYS 15 9.157 -8.319 0.631 103 2HZ LYS 15 2HZ LYS 15 8.482 -9.494 -0.394 104 3HZ LYS 15 1HZ LYS 15 9.936 -8.724 -0.819 105 H GLU 16 H GLU 16 8.672 -2.041 -1.758 106 HA GLU 16 HA GLU 16 9.747 -2.313 0.919 107 1HB GLU 16 2HB GLU 16 10.751 -1.463 -1.510 108 2HB GLU 16 1HB GLU 16 10.620 0.046 -0.604 109 1HG GLU 16 2HG GLU 16 11.919 -0.888 1.230 110 2HG GLU 16 1HG GLU 16 11.957 -2.465 0.441 111 H GLU 17 H GLU 17 7.881 0.175 -0.785 112 HA GLU 17 HA GLU 17 7.806 1.902 1.600 113 1HB GLU 17 2HB GLU 17 6.089 2.221 -0.859 114 2HB GLU 17 1HB GLU 17 6.688 3.472 0.229 115 1HG GLU 17 2HG GLU 17 8.626 1.775 -1.324 116 2HG GLU 17 1HG GLU 17 7.841 3.150 -2.096 117 H CYS 18 H CYS 18 6.012 -0.638 0.152 118 HA CYS 18 HA CYS 18 3.400 -0.161 1.211 119 1HB CYS 18 2HB CYS 18 4.140 -1.894 -0.509 120 2HB CYS 18 1HB CYS 18 4.660 -2.868 0.854 121 H SER 19 H SER 19 6.278 -1.601 2.546 122 HA SER 19 HA SER 19 5.001 -2.751 4.876 123 1HB SER 19 2HB SER 19 7.809 -2.175 4.035 124 2HB SER 19 1HB SER 19 7.508 -2.417 5.754 125 HG SER 19 HG SER 19 7.257 -4.183 3.605 126 H LYS 20 H LYS 20 5.418 0.410 3.948 127 HA LYS 20 HA LYS 20 5.922 1.534 6.586 128 1HB LYS 20 2HB LYS 20 6.863 2.459 4.463 129 2HB LYS 20 1HB LYS 20 5.219 2.858 3.959 130 1HG LYS 20 2HG LYS 20 4.997 4.536 5.509 131 2HG LYS 20 1HG LYS 20 6.100 3.768 6.652 132 1HD LYS 20 2HD LYS 20 7.773 4.273 4.540 133 2HD LYS 20 1HD LYS 20 6.683 5.659 4.463 134 1HE LYS 20 2HE LYS 20 7.980 4.778 7.047 135 2HE LYS 20 1HE LYS 20 8.750 5.928 5.953 136 1HZ LYS 20 2HZ LYS 20 6.523 7.150 6.070 137 2HZ LYS 20 1HZ LYS 20 6.229 6.215 7.458 138 3HZ LYS 20 3HZ LYS 20 7.563 7.261 7.409 139 H THR 21 H THR 21 3.264 1.733 4.155 140 HA THR 21 HA THR 21 1.497 2.718 6.311 141 HB THR 21 HB THR 21 1.220 4.053 4.392 142 HG1 THR 21 HG1 THR 21 -0.820 3.690 4.807 143 1HG2 THR 21 1HG2 THR 21 1.685 1.470 3.001 144 2HG2 THR 21 3HG2 THR 21 0.624 2.621 2.189 145 3HG2 THR 21 2HG2 THR 21 2.273 3.086 2.606 146 H CYS 22 H CYS 22 2.195 -0.114 4.655 147 HA CYS 22 HA CYS 22 0.032 -1.517 6.099 148 1HB CYS 22 2HB CYS 22 0.205 -2.611 3.403 149 2HB CYS 22 1HB CYS 22 -1.221 -2.153 4.325 150 H THR 23 H THR 23 0.307 -4.015 5.129 151 HA THR 23 HA THR 23 3.222 -4.608 5.368 152 HB THR 23 HB THR 23 0.988 -6.350 6.398 153 HG1 THR 23 HG1 THR 23 0.845 -4.786 7.818 154 1HG2 THR 23 3HG2 THR 23 3.173 -7.430 5.919 155 2HG2 THR 23 2HG2 THR 23 3.958 -6.283 7.005 156 3HG2 THR 23 1HG2 THR 23 2.794 -7.445 7.641 157 H LYS 24 H LYS 24 0.468 -4.846 3.546 158 HA LYS 24 HA LYS 24 1.717 -6.793 1.708 159 1HB LYS 24 2HB LYS 24 -0.813 -7.705 1.558 160 2HB LYS 24 1HB LYS 24 0.358 -8.391 2.683 161 1HG LYS 24 2HG LYS 24 -0.663 -7.464 4.514 162 2HG LYS 24 1HG LYS 24 -1.129 -6.004 3.641 163 1HD LYS 24 2HD LYS 24 -2.443 -8.518 2.765 164 2HD LYS 24 1HD LYS 24 -2.904 -7.918 4.358 165 1HE LYS 24 2HE LYS 24 -3.247 -5.641 3.250 166 2HE LYS 24 1HE LYS 24 -3.111 -6.480 1.705 167 1HZ LYS 24 2HZ LYS 24 -4.862 -8.042 2.923 168 2HZ LYS 24 1HZ LYS 24 -5.238 -6.573 3.690 169 3HZ LYS 24 3HZ LYS 24 -5.324 -6.692 2.001 170 HA PRO 25 HA PRO 25 -0.108 -4.215 -1.399 171 1HB PRO 25 2HB PRO 25 -0.838 -6.068 -3.284 172 2HB PRO 25 1HB PRO 25 0.841 -5.584 -2.993 173 1HG PRO 25 2HG PRO 25 -0.549 -8.107 -2.212 174 2HG PRO 25 1HG PRO 25 1.168 -7.830 -2.553 175 1HD PRO 25 1HD PRO 25 0.037 -8.072 0.010 176 2HD PRO 25 2HD PRO 25 1.639 -7.397 -0.347 177 H CYS 26 H CYS 26 -1.849 -3.361 -0.431 178 HA CYS 26 HA CYS 26 -4.348 -4.564 0.100 179 1HB CYS 26 2HB CYS 26 -3.496 -1.746 -0.640 180 2HB CYS 26 1HB CYS 26 -5.174 -2.148 -0.323 181 H SER 27 H SER 27 -6.155 -3.021 -1.608 182 HA SER 27 HA SER 27 -5.892 -4.669 -4.028 183 1HB SER 27 2HB SER 27 -8.104 -4.070 -2.821 184 2HB SER 27 1HB SER 27 -7.955 -2.507 -3.618 185 HG SER 27 HG SER 27 -9.163 -4.115 -4.811 186 H CYS 28 H CYS 28 -4.013 -2.243 -3.314 187 HA CYS 28 HA CYS 28 -4.214 -1.100 -6.077 188 1HB CYS 28 2HB CYS 28 -3.639 1.172 -4.880 189 2HB CYS 28 1HB CYS 28 -5.315 0.628 -5.005 190 H CYS 29 H CYS 29 -2.178 -1.640 -3.201 191 HA CYS 29 HA CYS 29 0.122 -0.319 -4.149 192 1HB CYS 29 2HB CYS 29 0.297 -2.861 -2.604 193 2HB CYS 29 1HB CYS 29 1.173 -1.373 -2.419 194 HA PRO 30 HA PRO 30 1.852 -3.301 -7.001 195 1HB PRO 30 2HB PRO 30 3.693 -4.993 -5.851 196 2HB PRO 30 1HB PRO 30 4.025 -3.296 -6.245 197 1HG PRO 30 2HG PRO 30 3.409 -4.525 -3.577 198 2HG PRO 30 1HG PRO 30 4.459 -3.151 -3.959 199 1HD PRO 30 1HD PRO 30 1.953 -2.973 -2.920 200 2HD PRO 30 2HD PRO 30 2.741 -1.658 -3.809 201 H LYS 31 HN LYS 31 2.293 -5.858 -7.436 202 HA LYS 31 HA LYS 31 -0.083 -7.252 -6.286 203 1HB LYS 31 2HB LYS 31 0.084 -8.705 -8.318 204 2HB LYS 31 1HB LYS 31 -0.190 -7.007 -8.707 205 1HG LYS 31 2HG LYS 31 2.239 -6.711 -9.089 206 2HG LYS 31 1HG LYS 31 2.494 -8.420 -8.735 207 1HD LYS 31 2HD LYS 31 0.398 -8.001 -10.729 208 2HD LYS 31 1HD LYS 31 1.954 -7.347 -11.243 209 1HE LYS 31 2HE LYS 31 2.967 -9.414 -11.286 210 2HE LYS 31 1HE LYS 31 1.966 -10.046 -9.979 211 1HZ LYS 31 3HZ LYS 31 0.180 -9.556 -11.957 212 2HZ LYS 31 2HZ LYS 31 1.533 -10.123 -12.814 213 3HZ LYS 31 1HZ LYS 31 0.844 -11.072 -11.585 Start of MODEL 5 Raw file had 213 H/Q atoms Start of MODEL 5 1 1H SER 1 2H SER 1 -4.901 7.938 0.362 2 2H SER 1 1H SER 1 -5.965 8.709 1.438 3 3H SER 1 3H SER 1 -5.100 7.340 1.940 4 HA SER 1 HA SER 1 -7.232 6.522 1.519 5 1HB SER 1 2HB SER 1 -7.154 7.971 -1.146 6 2HB SER 1 1HB SER 1 -8.528 7.139 -0.423 7 HG SER 1 HG SER 1 -7.267 9.542 0.372 8 HA PRO 2 HA PRO 2 -4.885 3.452 -0.535 9 1HB PRO 2 2HB PRO 2 -6.332 1.386 0.539 10 2HB PRO 2 1HB PRO 2 -4.958 2.203 1.284 11 1HG PRO 2 2HG PRO 2 -7.782 2.382 2.039 12 2HG PRO 2 1HG PRO 2 -6.358 2.938 2.926 13 1HD PRO 2 1HD PRO 2 -8.213 4.496 1.374 14 2HD PRO 2 2HD PRO 2 -6.832 5.034 2.347 15 H CYS 3 H CYS 3 -4.992 2.192 -2.251 16 HA CYS 3 HA CYS 3 -7.045 2.828 -4.110 17 1HB CYS 3 2HB CYS 3 -5.820 1.164 -5.572 18 2HB CYS 3 1HB CYS 3 -4.881 2.501 -4.958 19 H GLN 4 H GLN 4 -7.570 0.653 -5.563 20 HA GLN 4 HA GLN 4 -9.797 -0.506 -4.108 21 1HB GLN 4 2HB GLN 4 -10.045 -1.821 -6.289 22 2HB GLN 4 1HB GLN 4 -10.163 -0.064 -6.388 23 1HG GLN 4 2HG GLN 4 -8.255 0.116 -7.609 24 2HG GLN 4 1HG GLN 4 -7.419 -1.096 -6.638 25 1HE2 GLN 4 2HE2 GLN 4 -9.725 -2.440 -9.779 26 2HE2 GLN 4 1HE2 GLN 4 -10.183 -1.017 -8.976 27 H LYS 5 H LYS 5 -6.777 -1.366 -3.632 28 HA LYS 5 HA LYS 5 -7.506 -4.226 -3.242 29 1HB LYS 5 2HB LYS 5 -5.317 -3.141 -4.939 30 2HB LYS 5 1HB LYS 5 -4.954 -4.568 -3.968 31 1HG LYS 5 2HG LYS 5 -7.540 -4.632 -5.417 32 2HG LYS 5 1HG LYS 5 -6.098 -4.694 -6.431 33 1HD LYS 5 2HD LYS 5 -6.296 -6.944 -5.981 34 2HD LYS 5 1HD LYS 5 -5.351 -6.472 -4.567 35 1HE LYS 5 2HE LYS 5 -7.196 -6.550 -3.142 36 2HE LYS 5 1HE LYS 5 -8.350 -6.319 -4.457 37 1HZ LYS 5 1HZ LYS 5 -6.669 -8.745 -4.169 38 2HZ LYS 5 3HZ LYS 5 -8.237 -8.621 -3.535 39 3HZ LYS 5 2HZ LYS 5 -7.991 -8.516 -5.213 40 H CYS 6 H CYS 6 -6.531 -1.491 -1.864 41 HA CYS 6 HA CYS 6 -4.458 -2.632 -0.094 42 1HB CYS 6 2HB CYS 6 -5.248 -0.027 -1.086 43 2HB CYS 6 1HB CYS 6 -5.115 -0.002 0.663 44 H THR 7 H THR 7 -7.834 -1.669 -0.132 45 HA THR 7 HA THR 7 -8.290 -1.318 2.612 46 HB THR 7 HB THR 7 -10.056 -2.571 0.510 47 HG1 THR 7 HG1 THR 7 -10.210 -0.541 0.052 48 1HG2 THR 7 2HG2 THR 7 -10.455 -2.212 3.435 49 2HG2 THR 7 1HG2 THR 7 -11.806 -1.768 2.391 50 3HG2 THR 7 3HG2 THR 7 -11.154 -3.406 2.341 51 H SER 8 H SER 8 -9.559 -4.290 1.293 52 HA SER 8 HA SER 8 -8.556 -5.664 3.709 53 1HB SER 8 2HB SER 8 -9.991 -7.496 3.027 54 2HB SER 8 1HB SER 8 -10.912 -6.008 2.829 55 HG SER 8 HG SER 8 -11.054 -7.354 0.987 56 H GLY 9 H GLY 9 -6.735 -4.657 1.564 57 1HA GLY 9 2HA GLY 9 -5.395 -7.268 1.090 58 2HA GLY 9 1HA GLY 9 -5.821 -6.340 -0.341 59 H CYS 10 H CYS 10 -4.850 -4.446 2.443 60 HA CYS 10 HA CYS 10 -2.730 -3.195 1.056 61 1HB CYS 10 2HB CYS 10 -3.670 -2.462 3.312 62 2HB CYS 10 1HB CYS 10 -2.653 -3.709 4.040 63 H LYS 11 H LYS 11 -1.351 -4.575 -0.031 64 HA LYS 11 HA LYS 11 -0.145 -6.826 1.475 65 1HB LYS 11 2HB LYS 11 -0.803 -6.336 -1.266 66 2HB LYS 11 1HB LYS 11 0.927 -6.662 -1.152 67 1HG LYS 11 2HG LYS 11 0.158 -8.836 -1.252 68 2HG LYS 11 1HG LYS 11 0.066 -8.589 0.492 69 1HD LYS 11 2HD LYS 11 -2.297 -7.995 0.321 70 2HD LYS 11 1HD LYS 11 -2.227 -8.124 -1.437 71 1HE LYS 11 2HE LYS 11 -2.853 -10.279 -1.153 72 2HE LYS 11 1HE LYS 11 -1.205 -10.558 -0.590 73 1HZ LYS 11 1HZ LYS 11 -1.953 -10.000 1.662 74 2HZ LYS 11 3HZ LYS 11 -3.543 -9.843 1.092 75 3HZ LYS 11 2HZ LYS 11 -2.767 -11.353 1.034 76 H CYS 12 H CYS 12 0.673 -3.583 1.033 77 HA CYS 12 HA CYS 12 3.478 -3.924 0.551 78 1HB CYS 12 2HB CYS 12 2.239 -1.515 1.841 79 2HB CYS 12 1HB CYS 12 3.567 -1.628 0.728 80 H ALA 13 H ALA 13 4.817 -4.772 2.054 81 HA ALA 13 HA ALA 13 4.099 -4.747 4.907 82 1HB ALA 13 3HB ALA 13 6.183 -6.033 3.211 83 2HB ALA 13 2HB ALA 13 6.635 -5.695 4.882 84 3HB ALA 13 1HB ALA 13 5.238 -6.713 4.535 85 H THR 14 H THR 14 6.042 -2.996 2.655 86 HA THR 14 HA THR 14 6.602 -0.914 4.636 87 HB THR 14 HB THR 14 9.091 -1.538 3.266 88 HG1 THR 14 HG1 THR 14 8.417 -3.440 5.200 89 1HG2 THR 14 1HG2 THR 14 8.823 -0.062 5.241 90 2HG2 THR 14 3HG2 THR 14 8.342 -1.460 6.203 91 3HG2 THR 14 2HG2 THR 14 9.976 -1.362 5.545 92 H LYS 15 H LYS 15 8.191 0.751 3.249 93 HA LYS 15 HA LYS 15 6.555 1.534 1.010 94 1HB LYS 15 2HB LYS 15 9.255 2.433 2.030 95 2HB LYS 15 1HB LYS 15 8.549 3.110 0.561 96 1HG LYS 15 2HG LYS 15 6.471 3.625 1.912 97 2HG LYS 15 1HG LYS 15 7.382 3.174 3.354 98 1HD LYS 15 2HD LYS 15 7.554 5.569 3.112 99 2HD LYS 15 1HD LYS 15 9.120 4.880 2.683 100 1HE LYS 15 2HE LYS 15 7.516 4.924 0.323 101 2HE LYS 15 1HE LYS 15 7.410 6.515 1.075 102 1HZ LYS 15 3HZ LYS 15 9.968 6.185 1.327 103 2HZ LYS 15 2HZ LYS 15 9.761 5.101 0.035 104 3HZ LYS 15 1HZ LYS 15 9.316 6.731 -0.141 105 H GLU 16 H GLU 16 9.223 -0.632 1.348 106 HA GLU 16 HA GLU 16 10.207 -0.525 -1.359 107 1HB GLU 16 2HB GLU 16 10.462 -2.375 0.960 108 2HB GLU 16 1HB GLU 16 10.773 -3.064 -0.634 109 1HG GLU 16 2HG GLU 16 12.295 -1.046 -1.047 110 2HG GLU 16 1HG GLU 16 12.166 -0.727 0.683 111 H GLU 17 H GLU 17 7.774 -2.536 0.278 112 HA GLU 17 HA GLU 17 7.080 -3.944 -2.199 113 1HB GLU 17 2HB GLU 17 5.263 -3.933 0.175 114 2HB GLU 17 1HB GLU 17 5.723 -5.274 -0.871 115 1HG GLU 17 2HG GLU 17 7.369 -3.991 1.321 116 2HG GLU 17 1HG GLU 17 6.795 -5.655 1.240 117 H CYS 18 H CYS 18 6.126 -1.108 -0.486 118 HA CYS 18 HA CYS 18 3.488 -0.679 -1.481 119 1HB CYS 18 2HB CYS 18 4.763 0.596 0.307 120 2HB CYS 18 1HB CYS 18 5.553 1.457 -0.996 121 H SER 19 H SER 19 6.619 -0.239 -2.876 122 HA SER 19 HA SER 19 5.823 1.554 -5.011 123 1HB SER 19 2HB SER 19 8.197 -0.323 -4.808 124 2HB SER 19 1HB SER 19 8.004 0.933 -6.028 125 HG SER 19 HG SER 19 9.241 1.425 -4.010 126 H LYS 20 H LYS 20 5.090 -1.623 -4.428 127 HA LYS 20 HA LYS 20 5.020 -2.431 -7.254 128 1HB LYS 20 2HB LYS 20 5.824 -3.758 -5.094 129 2HB LYS 20 1HB LYS 20 4.109 -4.166 -5.011 130 1HG LYS 20 2HG LYS 20 4.455 -4.626 -7.603 131 2HG LYS 20 1HG LYS 20 6.128 -4.865 -7.096 132 1HD LYS 20 2HD LYS 20 5.638 -6.879 -6.214 133 2HD LYS 20 1HD LYS 20 4.323 -6.189 -5.262 134 1HE LYS 20 2HE LYS 20 2.824 -7.151 -6.634 135 2HE LYS 20 1HE LYS 20 3.487 -6.241 -7.991 136 1HZ LYS 20 3HZ LYS 20 5.230 -7.979 -8.159 137 2HZ LYS 20 2HZ LYS 20 4.389 -8.884 -6.992 138 3HZ LYS 20 1HZ LYS 20 3.666 -8.544 -8.491 139 H THR 21 H THR 21 2.807 -1.908 -4.486 140 HA THR 21 HA THR 21 0.531 -2.423 -6.315 141 HB THR 21 HB THR 21 -0.847 -2.640 -4.352 142 HG1 THR 21 HG1 THR 21 1.441 -1.675 -2.983 143 1HG2 THR 21 3HG2 THR 21 1.230 -4.327 -4.916 144 2HG2 THR 21 2HG2 THR 21 1.549 -3.942 -3.224 145 3HG2 THR 21 1HG2 THR 21 0.001 -4.645 -3.692 146 H CYS 22 H CYS 22 2.188 0.072 -4.784 147 HA CYS 22 HA CYS 22 0.364 2.059 -5.979 148 1HB CYS 22 2HB CYS 22 1.067 2.880 -3.255 149 2HB CYS 22 1HB CYS 22 -0.488 2.954 -4.077 150 H THR 23 H THR 23 1.390 4.360 -5.052 151 HA THR 23 HA THR 23 4.312 4.125 -5.600 152 HB THR 23 HB THR 23 2.580 6.512 -6.220 153 HG1 THR 23 HG1 THR 23 1.892 4.700 -7.420 154 1HG2 THR 23 2HG2 THR 23 5.417 5.787 -6.522 155 2HG2 THR 23 1HG2 THR 23 4.690 6.468 -7.978 156 3HG2 THR 23 3HG2 THR 23 4.663 7.380 -6.468 157 H LYS 24 H LYS 24 1.979 4.984 -3.401 158 HA LYS 24 HA LYS 24 3.984 6.272 -1.658 159 1HB LYS 24 2HB LYS 24 1.412 7.705 -1.605 160 2HB LYS 24 1HB LYS 24 3.053 8.346 -1.599 161 1HG LYS 24 2HG LYS 24 3.219 7.970 -4.031 162 2HG LYS 24 1HG LYS 24 1.580 7.316 -4.044 163 1HD LYS 24 2HD LYS 24 1.136 9.518 -4.615 164 2HD LYS 24 1HD LYS 24 1.015 9.624 -2.859 165 1HE LYS 24 2HE LYS 24 2.424 11.439 -3.571 166 2HE LYS 24 1HE LYS 24 3.474 10.234 -2.827 167 1HZ LYS 24 1HZ LYS 24 2.964 10.101 -5.715 168 2HZ LYS 24 3HZ LYS 24 4.071 11.244 -5.129 169 3HZ LYS 24 2HZ LYS 24 4.325 9.590 -4.835 170 HA PRO 25 HA PRO 25 1.662 4.373 1.615 171 1HB PRO 25 2HB PRO 25 1.499 6.341 3.511 172 2HB PRO 25 1HB PRO 25 3.002 5.481 3.136 173 1HG PRO 25 2HG PRO 25 2.206 8.262 2.425 174 2HG PRO 25 1HG PRO 25 3.826 7.579 2.638 175 1HD PRO 25 1HD PRO 25 2.554 8.100 0.169 176 2HD PRO 25 2HD PRO 25 4.023 7.129 0.397 177 H CYS 26 H CYS 26 -0.295 4.026 0.664 178 HA CYS 26 HA CYS 26 -2.426 5.845 0.309 179 1HB CYS 26 2HB CYS 26 -2.226 2.884 0.874 180 2HB CYS 26 1HB CYS 26 -3.800 3.661 0.824 181 H SER 27 H SER 27 -4.507 4.896 2.046 182 HA SER 27 HA SER 27 -3.647 6.237 4.516 183 1HB SER 27 2HB SER 27 -5.995 6.362 3.357 184 2HB SER 27 1HB SER 27 -6.299 4.855 4.213 185 HG SER 27 HG SER 27 -5.129 6.686 5.830 186 H CYS 28 H CYS 28 -2.510 3.486 3.716 187 HA CYS 28 HA CYS 28 -2.969 2.290 6.398 188 1HB CYS 28 2HB CYS 28 -3.265 0.014 5.110 189 2HB CYS 28 1HB CYS 28 -4.654 1.069 5.384 190 H CYS 29 H CYS 29 -1.050 2.372 3.414 191 HA CYS 29 HA CYS 29 0.745 0.300 4.075 192 1HB CYS 29 2HB CYS 29 1.589 2.783 2.640 193 2HB CYS 29 1HB CYS 29 1.988 1.122 2.332 194 HA PRO 30 HA PRO 30 3.564 2.362 6.892 195 1HB PRO 30 2HB PRO 30 5.714 3.589 5.698 196 2HB PRO 30 1HB PRO 30 5.560 1.832 5.878 197 1HG PRO 30 2HG PRO 30 5.153 3.516 3.436 198 2HG PRO 30 1HG PRO 30 5.711 1.840 3.558 199 1HD PRO 30 1HD PRO 30 3.193 2.663 2.834 200 2HD PRO 30 2HD PRO 30 3.598 1.026 3.379 201 H LYS 31 HN LYS 31 3.972 4.352 8.039 202 HA LYS 31 HA LYS 31 2.259 6.540 7.367 203 1HB LYS 31 2HB LYS 31 4.616 6.392 9.273 204 2HB LYS 31 1HB LYS 31 3.469 7.731 9.209 205 1HG LYS 31 2HG LYS 31 1.721 5.695 9.405 206 2HG LYS 31 1HG LYS 31 3.094 4.959 10.232 207 1HD LYS 31 2HD LYS 31 3.246 6.927 11.723 208 2HD LYS 31 1HD LYS 31 1.854 7.643 10.909 209 1HE LYS 31 2HE LYS 31 1.384 4.887 11.800 210 2HE LYS 31 1HE LYS 31 1.722 6.000 13.125 211 1HZ LYS 31 1HZ LYS 31 0.021 7.325 11.388 212 2HZ LYS 31 3HZ LYS 31 -0.619 5.764 11.564 213 3HZ LYS 31 2HZ LYS 31 -0.344 6.727 12.936 Start of MODEL 6 Raw file had 213 H/Q atoms Start of MODEL 6 1 1H SER 1 1H SER 1 -5.475 6.139 1.636 2 2H SER 1 3H SER 1 -6.071 7.375 0.638 3 3H SER 1 2H SER 1 -6.704 7.168 2.200 4 HA SER 1 HA SER 1 -7.844 5.226 1.644 5 1HB SER 1 2HB SER 1 -9.156 5.863 -0.333 6 2HB SER 1 1HB SER 1 -8.836 7.287 0.653 7 HG SER 1 HG SER 1 -8.400 7.688 -1.545 8 HA PRO 2 HA PRO 2 -5.286 2.535 -0.651 9 1HB PRO 2 2HB PRO 2 -6.678 0.290 0.075 10 2HB PRO 2 1HB PRO 2 -5.372 1.057 0.976 11 1HG PRO 2 2HG PRO 2 -8.244 1.053 1.601 12 2HG PRO 2 1HG PRO 2 -6.882 1.494 2.639 13 1HD PRO 2 1HD PRO 2 -8.701 3.238 1.290 14 2HD PRO 2 2HD PRO 2 -7.320 3.653 2.325 15 H CYS 3 H CYS 3 -5.198 1.473 -2.431 16 HA CYS 3 HA CYS 3 -7.193 2.124 -4.384 17 1HB CYS 3 2HB CYS 3 -5.621 0.829 -5.900 18 2HB CYS 3 1HB CYS 3 -4.929 2.187 -5.054 19 H GLN 4 H GLN 4 -7.166 -0.068 -6.064 20 HA GLN 4 HA GLN 4 -9.254 -1.690 -4.791 21 1HB GLN 4 2HB GLN 4 -9.397 -2.719 -7.083 22 2HB GLN 4 1HB GLN 4 -9.665 -0.978 -7.022 23 1HG GLN 4 2HG GLN 4 -7.456 -0.521 -7.832 24 2HG GLN 4 1HG GLN 4 -6.967 -2.203 -7.627 25 1HE2 GLN 4 2HE2 GLN 4 -9.319 -3.116 -10.418 26 2HE2 GLN 4 1HE2 GLN 4 -9.251 -3.497 -8.766 27 H LYS 5 H LYS 5 -6.270 -2.023 -4.193 28 HA LYS 5 HA LYS 5 -6.314 -5.002 -4.298 29 1HB LYS 5 2HB LYS 5 -4.198 -3.169 -5.386 30 2HB LYS 5 1HB LYS 5 -3.770 -4.776 -4.799 31 1HG LYS 5 2HG LYS 5 -4.663 -5.786 -6.618 32 2HG LYS 5 1HG LYS 5 -6.130 -4.811 -6.527 33 1HD LYS 5 2HD LYS 5 -5.234 -4.050 -8.532 34 2HD LYS 5 1HD LYS 5 -4.531 -2.893 -7.400 35 1HE LYS 5 2HE LYS 5 -3.112 -5.464 -8.093 36 2HE LYS 5 1HE LYS 5 -2.931 -4.021 -9.090 37 1HZ LYS 5 3HZ LYS 5 -2.380 -4.189 -6.176 38 2HZ LYS 5 2HZ LYS 5 -1.207 -4.156 -7.404 39 3HZ LYS 5 1HZ LYS 5 -2.200 -2.804 -7.138 40 H CYS 6 H CYS 6 -6.195 -2.399 -2.435 41 HA CYS 6 HA CYS 6 -4.090 -3.354 -0.559 42 1HB CYS 6 2HB CYS 6 -5.210 -0.807 -1.423 43 2HB CYS 6 1HB CYS 6 -5.189 -0.942 0.322 44 H THR 7 H THR 7 -7.561 -2.930 -0.926 45 HA THR 7 HA THR 7 -8.395 -2.715 1.710 46 HB THR 7 HB THR 7 -9.672 -4.411 -0.442 47 HG1 THR 7 HG1 THR 7 -9.534 -1.703 0.089 48 1HG2 THR 7 1HG2 THR 7 -10.422 -3.750 2.325 49 2HG2 THR 7 3HG2 THR 7 -11.682 -3.411 1.139 50 3HG2 THR 7 2HG2 THR 7 -11.014 -5.038 1.275 51 H SER 8 H SER 8 -9.071 -5.893 0.482 52 HA SER 8 HA SER 8 -7.934 -6.958 2.995 53 1HB SER 8 2HB SER 8 -8.828 -9.164 1.777 54 2HB SER 8 1HB SER 8 -9.931 -8.081 2.622 55 HG SER 8 HG SER 8 -9.829 -8.715 0.017 56 H GLY 9 H GLY 9 -6.257 -5.781 0.843 57 1HA GLY 9 2HA GLY 9 -4.538 -8.189 0.456 58 2HA GLY 9 1HA GLY 9 -4.989 -7.265 -0.972 59 H CYS 10 H CYS 10 -4.499 -5.330 1.880 60 HA CYS 10 HA CYS 10 -2.448 -3.784 0.716 61 1HB CYS 10 2HB CYS 10 -3.674 -3.228 2.876 62 2HB CYS 10 1HB CYS 10 -2.593 -4.365 3.686 63 H LYS 11 H LYS 11 -0.664 -4.733 -0.151 64 HA LYS 11 HA LYS 11 0.666 -6.863 1.475 65 1HB LYS 11 2HB LYS 11 1.781 -7.512 -0.646 66 2HB LYS 11 1HB LYS 11 0.023 -7.577 -0.760 67 1HG LYS 11 2HG LYS 11 -0.072 -5.515 -1.962 68 2HG LYS 11 1HG LYS 11 1.617 -5.151 -1.606 69 1HD LYS 11 2HD LYS 11 0.721 -7.548 -3.228 70 2HD LYS 11 1HD LYS 11 1.229 -6.017 -3.942 71 1HE LYS 11 2HE LYS 11 3.172 -6.844 -1.984 72 2HE LYS 11 1HE LYS 11 2.883 -8.166 -3.115 73 1HZ LYS 11 1HZ LYS 11 2.986 -5.890 -4.653 74 2HZ LYS 11 3HZ LYS 11 4.250 -5.712 -3.537 75 3HZ LYS 11 2HZ LYS 11 4.182 -7.089 -4.529 76 H CYS 12 H CYS 12 1.077 -3.582 1.037 77 HA CYS 12 HA CYS 12 3.907 -3.531 0.555 78 1HB CYS 12 2HB CYS 12 2.362 -1.334 1.889 79 2HB CYS 12 1HB CYS 12 3.677 -1.247 0.761 80 H ALA 13 H ALA 13 5.373 -4.159 2.057 81 HA ALA 13 HA ALA 13 4.627 -4.192 4.921 82 1HB ALA 13 3HB ALA 13 6.800 -5.369 3.246 83 2HB ALA 13 2HB ALA 13 7.197 -5.001 4.925 84 3HB ALA 13 1HB ALA 13 5.871 -6.103 4.552 85 H THR 14 H THR 14 6.426 -2.373 2.609 86 HA THR 14 HA THR 14 6.905 -0.242 4.570 87 HB THR 14 HB THR 14 8.937 -1.687 4.769 88 HG1 THR 14 HG1 THR 14 9.780 0.191 5.092 89 1HG2 THR 14 1HG2 THR 14 8.761 -1.471 1.828 90 2HG2 THR 14 3HG2 THR 14 10.382 -1.270 2.492 91 3HG2 THR 14 2HG2 THR 14 9.469 -2.742 2.825 92 H LYS 15 H LYS 15 8.177 1.600 3.170 93 HA LYS 15 HA LYS 15 6.417 2.246 1.008 94 1HB LYS 15 2HB LYS 15 8.607 3.487 2.388 95 2HB LYS 15 1HB LYS 15 8.880 3.635 0.651 96 1HG LYS 15 2HG LYS 15 6.093 4.119 1.378 97 2HG LYS 15 1HG LYS 15 7.197 5.242 2.173 98 1HD LYS 15 2HD LYS 15 7.474 4.652 -0.767 99 2HD LYS 15 1HD LYS 15 6.313 5.853 -0.201 100 1HE LYS 15 2HE LYS 15 7.937 7.345 0.341 101 2HE LYS 15 1HE LYS 15 8.987 6.097 1.013 102 1HZ LYS 15 1HZ LYS 15 8.553 6.312 -1.897 103 2HZ LYS 15 3HZ LYS 15 9.716 7.272 -1.121 104 3HZ LYS 15 2HZ LYS 15 9.839 5.579 -1.063 105 H GLU 16 H GLU 16 9.205 0.221 1.142 106 HA GLU 16 HA GLU 16 10.083 0.476 -1.581 107 1HB GLU 16 2HB GLU 16 10.794 -1.082 0.670 108 2HB GLU 16 1HB GLU 16 10.371 -2.230 -0.601 109 1HG GLU 16 2HG GLU 16 11.893 -1.068 -2.159 110 2HG GLU 16 1HG GLU 16 12.324 0.072 -0.884 111 H GLU 17 H GLU 17 7.983 -1.995 -0.050 112 HA GLU 17 HA GLU 17 7.123 -3.047 -2.617 113 1HB GLU 17 2HB GLU 17 5.663 -3.370 0.011 114 2HB GLU 17 1HB GLU 17 5.694 -4.481 -1.359 115 1HG GLU 17 2HG GLU 17 8.368 -4.241 -0.750 116 2HG GLU 17 1HG GLU 17 7.616 -4.170 0.843 117 H CYS 18 H CYS 18 6.119 -0.489 -0.507 118 HA CYS 18 HA CYS 18 3.418 -0.159 -1.416 119 1HB CYS 18 2HB CYS 18 4.553 0.934 0.588 120 2HB CYS 18 1HB CYS 18 5.253 2.067 -0.556 121 H SER 19 H SER 19 6.532 0.867 -2.577 122 HA SER 19 HA SER 19 5.502 2.764 -4.535 123 1HB SER 19 2HB SER 19 8.134 1.716 -3.719 124 2HB SER 19 1HB SER 19 8.007 2.083 -5.436 125 HG SER 19 HG SER 19 8.226 4.083 -4.852 126 H LYS 20 H LYS 20 5.260 -0.510 -4.361 127 HA LYS 20 HA LYS 20 5.541 -0.905 -7.292 128 1HB LYS 20 2HB LYS 20 6.833 -2.487 -6.055 129 2HB LYS 20 1HB LYS 20 5.510 -2.788 -4.928 130 1HG LYS 20 2HG LYS 20 4.675 -4.386 -6.266 131 2HG LYS 20 1HG LYS 20 4.605 -3.259 -7.621 132 1HD LYS 20 2HD LYS 20 6.091 -4.862 -8.438 133 2HD LYS 20 1HD LYS 20 7.201 -3.686 -7.734 134 1HE LYS 20 2HE LYS 20 8.000 -5.275 -6.357 135 2HE LYS 20 1HE LYS 20 6.394 -5.462 -5.653 136 1HZ LYS 20 1HZ LYS 20 5.844 -6.970 -7.495 137 2HZ LYS 20 3HZ LYS 20 7.438 -6.848 -8.061 138 3HZ LYS 20 2HZ LYS 20 7.128 -7.549 -6.544 139 H THR 21 H THR 21 3.276 -1.111 -4.579 140 HA THR 21 HA THR 21 1.147 -1.943 -6.474 141 HB THR 21 HB THR 21 -0.175 -2.529 -4.503 142 HG1 THR 21 HG1 THR 21 2.036 -1.842 -2.907 143 1HG2 THR 21 3HG2 THR 21 2.668 -3.518 -4.623 144 2HG2 THR 21 2HG2 THR 21 1.535 -4.155 -3.430 145 3HG2 THR 21 1HG2 THR 21 1.194 -4.331 -5.152 146 H CYS 22 H CYS 22 2.316 0.686 -4.748 147 HA CYS 22 HA CYS 22 0.135 2.392 -5.754 148 1HB CYS 22 2HB CYS 22 0.807 3.065 -2.963 149 2HB CYS 22 1HB CYS 22 -0.756 3.066 -3.771 150 H THR 23 H THR 23 0.748 4.762 -4.727 151 HA THR 23 HA THR 23 3.664 5.108 -5.255 152 HB THR 23 HB THR 23 1.431 7.078 -5.776 153 HG1 THR 23 HG1 THR 23 1.279 6.200 -7.668 154 1HG2 THR 23 1HG2 THR 23 4.391 7.098 -6.420 155 2HG2 THR 23 3HG2 THR 23 3.233 8.243 -7.095 156 3HG2 THR 23 2HG2 THR 23 3.528 8.209 -5.356 157 H LYS 24 H LYS 24 1.215 5.339 -3.031 158 HA LYS 24 HA LYS 24 2.931 6.762 -1.111 159 1HB LYS 24 2HB LYS 24 0.555 8.036 -0.588 160 2HB LYS 24 1HB LYS 24 1.865 8.747 -1.528 161 1HG LYS 24 2HG LYS 24 0.767 8.454 -3.527 162 2HG LYS 24 1HG LYS 24 -0.030 6.976 -2.989 163 1HD LYS 24 2HD LYS 24 -0.755 9.663 -1.823 164 2HD LYS 24 1HD LYS 24 -1.511 9.066 -3.300 165 1HE LYS 24 2HE LYS 24 -2.985 8.270 -1.675 166 2HE LYS 24 1HE LYS 24 -1.909 6.887 -1.880 167 1HZ LYS 24 1HZ LYS 24 -1.055 8.872 0.056 168 2HZ LYS 24 3HZ LYS 24 -2.449 8.003 0.475 169 3HZ LYS 24 2HZ LYS 24 -1.003 7.176 0.140 170 HA PRO 25 HA PRO 25 0.859 4.135 1.806 171 1HB PRO 25 2HB PRO 25 0.546 5.804 3.957 172 2HB PRO 25 1HB PRO 25 2.107 5.105 3.491 173 1HG PRO 25 2HG PRO 25 1.107 7.897 3.113 174 2HG PRO 25 1HG PRO 25 2.767 7.319 3.333 175 1HD PRO 25 1HD PRO 25 1.648 8.069 0.876 176 2HD PRO 25 2HD PRO 25 3.097 7.062 1.069 177 H CYS 26 H CYS 26 -1.015 3.737 0.837 178 HA CYS 26 HA CYS 26 -3.287 5.366 0.575 179 1HB CYS 26 2HB CYS 26 -2.866 2.394 0.985 180 2HB CYS 26 1HB CYS 26 -4.476 3.074 0.804 181 H SER 27 H SER 27 -5.300 4.059 2.159 182 HA SER 27 HA SER 27 -4.674 5.299 4.752 183 1HB SER 27 2HB SER 27 -6.935 5.265 5.163 184 2HB SER 27 1HB SER 27 -6.994 5.146 3.406 185 HG SER 27 HG SER 27 -8.243 3.508 4.258 186 H CYS 28 H CYS 28 -3.279 2.704 3.758 187 HA CYS 28 HA CYS 28 -3.731 1.277 6.343 188 1HB CYS 28 2HB CYS 28 -3.783 -0.907 4.903 189 2HB CYS 28 1HB CYS 28 -5.262 0.033 5.123 190 H CYS 29 H CYS 29 -1.659 1.857 3.556 191 HA CYS 29 HA CYS 29 0.243 -0.163 4.040 192 1HB CYS 29 2HB CYS 29 0.915 2.578 3.009 193 2HB CYS 29 1HB CYS 29 1.548 1.025 2.550 194 HA PRO 30 HA PRO 30 2.778 1.624 7.280 195 1HB PRO 30 2HB PRO 30 4.765 3.346 6.464 196 2HB PRO 30 1HB PRO 30 4.856 1.583 6.293 197 1HG PRO 30 2HG PRO 30 4.280 3.649 4.206 198 2HG PRO 30 1HG PRO 30 5.058 2.069 4.031 199 1HD PRO 30 1HD PRO 30 2.474 2.681 3.348 200 2HD PRO 30 2HD PRO 30 3.086 1.035 3.598 201 H LYS 31 HN LYS 31 2.473 3.179 8.863 202 HA LYS 31 HA LYS 31 1.205 5.734 7.987 203 1HB LYS 31 2HB LYS 31 -0.220 4.416 9.439 204 2HB LYS 31 1HB LYS 31 1.086 4.207 10.605 205 1HG LYS 31 2HG LYS 31 0.914 6.973 10.276 206 2HG LYS 31 1HG LYS 31 -0.767 6.439 10.287 207 1HD LYS 31 2HD LYS 31 0.764 5.044 12.318 208 2HD LYS 31 1HD LYS 31 0.898 6.791 12.523 209 1HE LYS 31 2HE LYS 31 -1.375 7.063 12.892 210 2HE LYS 31 1HE LYS 31 -1.804 5.629 11.960 211 1HZ LYS 31 2HZ LYS 31 -0.268 4.705 14.038 212 2HZ LYS 31 1HZ LYS 31 -1.276 5.876 14.745 213 3HZ LYS 31 3HZ LYS 31 -1.956 4.577 13.892 Start of MODEL 7 Raw file had 213 H/Q atoms Start of MODEL 7 1 1H SER 1 2H SER 1 4.650 7.068 -0.158 2 2H SER 1 1H SER 1 5.589 7.701 1.109 3 3H SER 1 3H SER 1 5.609 8.447 -0.414 4 HA SER 1 HA SER 1 6.810 6.705 -1.406 5 1HB SER 1 2HB SER 1 8.810 6.990 -0.306 6 2HB SER 1 1HB SER 1 7.885 8.216 0.557 7 HG SER 1 HG SER 1 8.363 7.069 2.252 8 HA PRO 2 HA PRO 2 5.513 2.705 -0.262 9 1HB PRO 2 2HB PRO 2 7.132 1.439 -2.095 10 2HB PRO 2 1HB PRO 2 5.537 2.113 -2.391 11 1HG PRO 2 2HG PRO 2 8.125 3.160 -3.274 12 2HG PRO 2 1HG PRO 2 6.503 3.589 -3.826 13 1HD PRO 2 1HD PRO 2 8.201 5.071 -2.088 14 2HD PRO 2 2HD PRO 2 6.552 5.446 -2.616 15 H CYS 3 H CYS 3 5.957 1.486 1.286 16 HA CYS 3 HA CYS 3 8.432 1.692 2.704 17 1HB CYS 3 2HB CYS 3 7.337 -0.080 4.162 18 2HB CYS 3 1HB CYS 3 6.466 1.420 3.973 19 H GLN 4 H GLN 4 8.868 -0.866 3.647 20 HA GLN 4 HA GLN 4 10.491 -1.947 1.452 21 1HB GLN 4 2HB GLN 4 11.396 -3.435 3.157 22 2HB GLN 4 1HB GLN 4 11.359 -1.774 3.747 23 1HG GLN 4 2HG GLN 4 10.297 -2.650 5.554 24 2HG GLN 4 1HG GLN 4 8.884 -2.694 4.499 25 1HE2 GLN 4 1HE2 GLN 4 8.147 -4.655 5.700 26 2HE2 GLN 4 2HE2 GLN 4 8.856 -6.162 5.369 27 H LYS 5 H LYS 5 7.419 -2.297 1.747 28 HA LYS 5 HA LYS 5 7.440 -5.177 0.968 29 1HB LYS 5 2HB LYS 5 6.093 -3.945 3.244 30 2HB LYS 5 1HB LYS 5 4.965 -4.774 2.172 31 1HG LYS 5 2HG LYS 5 6.685 -6.722 2.225 32 2HG LYS 5 1HG LYS 5 7.329 -5.913 3.654 33 1HD LYS 5 2HD LYS 5 5.468 -6.370 4.926 34 2HD LYS 5 1HD LYS 5 4.376 -6.301 3.543 35 1HE LYS 5 2HE LYS 5 6.392 -8.527 3.847 36 2HE LYS 5 1HE LYS 5 4.796 -8.620 4.590 37 1HZ LYS 5 3HZ LYS 5 4.051 -7.929 2.193 38 2HZ LYS 5 2HZ LYS 5 5.535 -8.631 1.757 39 3HZ LYS 5 1HZ LYS 5 4.364 -9.551 2.574 40 H CYS 6 H CYS 6 6.940 -2.170 -0.020 41 HA CYS 6 HA CYS 6 4.437 -2.698 -1.527 42 1HB CYS 6 2HB CYS 6 5.743 -0.408 -0.282 43 2HB CYS 6 1HB CYS 6 5.252 -0.078 -1.931 44 H THR 7 H THR 7 7.874 -1.975 -1.862 45 HA THR 7 HA THR 7 7.974 -1.142 -4.514 46 HB THR 7 HB THR 7 9.880 -3.036 -3.129 47 HG1 THR 7 HG1 THR 7 10.733 -1.290 -2.303 48 1HG2 THR 7 3HG2 THR 7 10.258 -1.319 -5.599 49 2HG2 THR 7 2HG2 THR 7 11.525 -2.251 -4.800 50 3HG2 THR 7 1HG2 THR 7 10.173 -3.081 -5.569 51 H SER 8 H SER 8 9.101 -4.423 -4.112 52 HA SER 8 HA SER 8 7.508 -5.121 -6.503 53 1HB SER 8 2HB SER 8 8.955 -6.916 -6.776 54 2HB SER 8 1HB SER 8 10.016 -5.829 -5.885 55 HG SER 8 HG SER 8 8.693 -8.145 -5.063 56 H GLY 9 H GLY 9 6.266 -4.510 -3.854 57 1HA GLY 9 2HA GLY 9 4.739 -7.056 -3.670 58 2HA GLY 9 1HA GLY 9 5.537 -6.516 -2.200 59 H CYS 10 H CYS 10 4.139 -4.113 -4.400 60 HA CYS 10 HA CYS 10 2.551 -2.985 -2.312 61 1HB CYS 10 2HB CYS 10 3.120 -1.842 -4.510 62 2HB CYS 10 1HB CYS 10 1.866 -2.833 -5.260 63 H LYS 11 H LYS 11 1.247 -4.436 -1.244 64 HA LYS 11 HA LYS 11 -0.456 -6.271 -2.820 65 1HB LYS 11 2HB LYS 11 0.869 -6.830 -0.642 66 2HB LYS 11 1HB LYS 11 -0.488 -6.060 0.178 67 1HG LYS 11 2HG LYS 11 -2.045 -7.599 -0.995 68 2HG LYS 11 1HG LYS 11 -0.663 -8.396 -1.747 69 1HD LYS 11 2HD LYS 11 0.114 -9.261 0.300 70 2HD LYS 11 1HD LYS 11 -0.821 -8.105 1.248 71 1HE LYS 11 2HE LYS 11 -2.693 -9.530 -0.319 72 2HE LYS 11 1HE LYS 11 -1.587 -10.734 0.342 73 1HZ LYS 11 1HZ LYS 11 -2.572 -8.624 2.119 74 2HZ LYS 11 3HZ LYS 11 -3.633 -9.883 1.711 75 3HZ LYS 11 2HZ LYS 11 -2.156 -10.233 2.474 76 H CYS 12 H CYS 12 -0.804 -3.117 -1.600 77 HA CYS 12 HA CYS 12 -3.515 -3.325 -0.696 78 1HB CYS 12 2HB CYS 12 -2.273 -0.796 -1.702 79 2HB CYS 12 1HB CYS 12 -3.347 -1.061 -0.363 80 H ALA 13 H ALA 13 -5.193 -3.669 -2.057 81 HA ALA 13 HA ALA 13 -4.944 -2.895 -4.914 82 1HB ALA 13 2HB ALA 13 -5.838 -5.165 -4.279 83 2HB ALA 13 1HB ALA 13 -7.206 -4.360 -3.511 84 3HB ALA 13 3HB ALA 13 -6.963 -4.218 -5.252 85 H THR 14 H THR 14 -6.438 -2.016 -1.936 86 HA THR 14 HA THR 14 -7.490 0.463 -3.131 87 HB THR 14 HB THR 14 -9.674 -0.010 -1.739 88 HG1 THR 14 HG1 THR 14 -10.163 -2.185 -1.628 89 1HG2 THR 14 2HG2 THR 14 -8.969 -0.258 -4.437 90 2HG2 THR 14 1HG2 THR 14 -9.881 -1.724 -4.075 91 3HG2 THR 14 3HG2 THR 14 -10.604 -0.141 -3.785 92 H LYS 15 H LYS 15 -8.611 1.661 -1.006 93 HA LYS 15 HA LYS 15 -6.402 1.917 0.858 94 1HB LYS 15 2HB LYS 15 -9.177 2.927 1.464 95 2HB LYS 15 1HB LYS 15 -7.620 3.675 1.824 96 1HG LYS 15 2HG LYS 15 -7.585 3.491 -0.936 97 2HG LYS 15 1HG LYS 15 -9.271 3.881 -0.590 98 1HD LYS 15 2HD LYS 15 -8.119 5.623 1.086 99 2HD LYS 15 1HD LYS 15 -6.812 5.495 -0.092 100 1HE LYS 15 2HE LYS 15 -9.671 5.982 -0.937 101 2HE LYS 15 1HE LYS 15 -8.583 7.308 -0.528 102 1HZ LYS 15 3HZ LYS 15 -7.111 5.733 -2.189 103 2HZ LYS 15 2HZ LYS 15 -8.663 5.678 -2.878 104 3HZ LYS 15 1HZ LYS 15 -7.896 7.172 -2.623 105 H GLU 16 H GLU 16 -9.127 -0.168 0.668 106 HA GLU 16 HA GLU 16 -9.515 -0.675 3.473 107 1HB GLU 16 2HB GLU 16 -10.213 -2.058 0.919 108 2HB GLU 16 1HB GLU 16 -10.237 -3.026 2.394 109 1HG GLU 16 2HG GLU 16 -11.857 -1.613 3.420 110 2HG GLU 16 1HG GLU 16 -11.631 -0.350 2.209 111 H GLU 17 H GLU 17 -7.356 -2.038 1.018 112 HA GLU 17 HA GLU 17 -6.168 -3.874 3.014 113 1HB GLU 17 2HB GLU 17 -5.134 -3.484 0.214 114 2HB GLU 17 1HB GLU 17 -5.106 -4.938 1.212 115 1HG GLU 17 2HG GLU 17 -7.667 -4.894 1.074 116 2HG GLU 17 1HG GLU 17 -7.468 -3.705 -0.214 117 H CYS 18 H CYS 18 -5.558 -0.818 1.455 118 HA CYS 18 HA CYS 18 -2.746 -0.614 1.881 119 1HB CYS 18 2HB CYS 18 -4.174 0.961 0.531 120 2HB CYS 18 1HB CYS 18 -4.728 1.649 2.049 121 H SER 19 H SER 19 -5.496 0.164 3.921 122 HA SER 19 HA SER 19 -4.043 1.435 6.029 123 1HB SER 19 2HB SER 19 -6.507 -0.296 6.367 124 2HB SER 19 1HB SER 19 -5.974 1.012 7.419 125 HG SER 19 HG SER 19 -6.112 2.216 5.231 126 H LYS 20 H LYS 20 -4.028 -1.748 4.929 127 HA LYS 20 HA LYS 20 -3.458 -3.078 7.401 128 1HB LYS 20 2HB LYS 20 -4.540 -4.004 5.305 129 2HB LYS 20 1HB LYS 20 -2.928 -4.009 4.589 130 1HG LYS 20 2HG LYS 20 -2.114 -5.434 6.432 131 2HG LYS 20 1HG LYS 20 -3.731 -5.439 7.135 132 1HD LYS 20 2HD LYS 20 -4.618 -6.493 5.079 133 2HD LYS 20 1HD LYS 20 -2.991 -6.516 4.399 134 1HE LYS 20 2HE LYS 20 -3.511 -7.773 7.081 135 2HE LYS 20 1HE LYS 20 -3.892 -8.659 5.605 136 1HZ LYS 20 3HZ LYS 20 -1.252 -7.463 6.253 137 2HZ LYS 20 2HZ LYS 20 -1.641 -9.111 6.388 138 3HZ LYS 20 1HZ LYS 20 -1.626 -8.361 4.863 139 H THR 21 H THR 21 -1.400 -2.284 4.547 140 HA THR 21 HA THR 21 0.938 -2.851 6.286 141 HB THR 21 HB THR 21 1.053 -4.070 4.230 142 HG1 THR 21 HG1 THR 21 2.981 -3.360 3.547 143 1HG2 THR 21 1HG2 THR 21 -0.218 -1.679 3.204 144 2HG2 THR 21 3HG2 THR 21 1.169 -2.122 2.209 145 3HG2 THR 21 2HG2 THR 21 -0.126 -3.287 2.484 146 H CYS 22 H CYS 22 -0.759 -0.299 4.942 147 HA CYS 22 HA CYS 22 1.213 1.607 6.027 148 1HB CYS 22 2HB CYS 22 0.412 2.681 3.480 149 2HB CYS 22 1HB CYS 22 2.035 2.410 4.098 150 H THR 23 H THR 23 0.124 3.189 7.086 151 HA THR 23 HA THR 23 -2.727 3.318 7.076 152 HB THR 23 HB THR 23 -0.892 5.559 7.897 153 HG1 THR 23 HG1 THR 23 -0.091 4.222 9.278 154 1HG2 THR 23 1HG2 THR 23 -3.535 5.613 7.882 155 2HG2 THR 23 3HG2 THR 23 -3.351 4.667 9.359 156 3HG2 THR 23 2HG2 THR 23 -2.641 6.277 9.249 157 H LYS 24 H LYS 24 -0.505 4.463 4.863 158 HA LYS 24 HA LYS 24 -2.606 6.086 3.535 159 1HB LYS 24 2HB LYS 24 -0.490 7.663 2.989 160 2HB LYS 24 1HB LYS 24 -1.533 7.931 4.386 161 1HG LYS 24 2HG LYS 24 0.755 7.977 5.159 162 2HG LYS 24 1HG LYS 24 0.035 6.467 5.722 163 1HD LYS 24 2HD LYS 24 1.119 5.199 4.015 164 2HD LYS 24 1HD LYS 24 1.585 6.654 3.134 165 1HE LYS 24 2HE LYS 24 3.565 6.026 4.253 166 2HE LYS 24 1HE LYS 24 2.888 7.290 5.280 167 1HZ LYS 24 2HZ LYS 24 1.761 4.846 6.036 168 2HZ LYS 24 1HZ LYS 24 3.443 4.629 5.944 169 3HZ LYS 24 3HZ LYS 24 2.799 5.846 6.935 170 HA PRO 25 HA PRO 25 -0.994 4.412 -0.251 171 1HB PRO 25 2HB PRO 25 -1.362 6.541 -1.928 172 2HB PRO 25 1HB PRO 25 -2.695 5.542 -1.325 173 1HG PRO 25 2HG PRO 25 -1.905 8.305 -0.521 174 2HG PRO 25 1HG PRO 25 -3.498 7.533 -0.470 175 1HD PRO 25 1HD PRO 25 -1.792 7.921 1.740 176 2HD PRO 25 2HD PRO 25 -3.199 6.839 1.695 177 H CYS 26 H CYS 26 1.095 4.055 -0.011 178 HA CYS 26 HA CYS 26 3.213 5.902 0.191 179 1HB CYS 26 2HB CYS 26 2.977 3.121 -0.996 180 2HB CYS 26 1HB CYS 26 4.501 3.992 -0.968 181 H SER 27 H SER 27 4.781 5.309 -2.176 182 HA SER 27 HA SER 27 3.447 7.157 -4.016 183 1HB SER 27 2HB SER 27 5.507 7.332 -5.119 184 2HB SER 27 1HB SER 27 5.997 7.012 -3.458 185 HG SER 27 HG SER 27 6.696 5.654 -5.527 186 H CYS 28 H CYS 28 2.540 4.160 -3.511 187 HA CYS 28 HA CYS 28 2.248 3.646 -6.457 188 1HB CYS 28 2HB CYS 28 2.641 1.141 -5.816 189 2HB CYS 28 1HB CYS 28 4.025 2.204 -6.089 190 H CYS 29 H CYS 29 0.947 3.168 -3.211 191 HA CYS 29 HA CYS 29 -1.018 1.259 -3.871 192 1HB CYS 29 2HB CYS 29 -1.458 3.445 -1.869 193 2HB CYS 29 1HB CYS 29 -1.884 1.761 -1.805 194 HA PRO 30 HA PRO 30 -4.266 3.749 -5.680 195 1HB PRO 30 2HB PRO 30 -6.106 4.740 -3.896 196 2HB PRO 30 1HB PRO 30 -6.034 3.038 -4.390 197 1HG PRO 30 2HG PRO 30 -5.104 4.297 -1.837 198 2HG PRO 30 1HG PRO 30 -5.721 2.661 -2.117 199 1HD PRO 30 1HD PRO 30 -3.091 3.369 -1.792 200 2HD PRO 30 2HD PRO 30 -3.641 1.843 -2.508 201 H LYS 31 HN LYS 31 -5.415 6.020 -5.840 202 HA LYS 31 HA LYS 31 -3.498 8.091 -4.848 203 1HB LYS 31 2HB LYS 31 -3.669 7.505 -7.399 204 2HB LYS 31 1HB LYS 31 -5.166 8.435 -7.328 205 1HG LYS 31 2HG LYS 31 -3.769 10.196 -7.738 206 2HG LYS 31 1HG LYS 31 -3.502 10.114 -5.996 207 1HD LYS 31 2HD LYS 31 -1.327 9.692 -6.379 208 2HD LYS 31 1HD LYS 31 -1.786 8.188 -7.178 209 1HE LYS 31 2HE LYS 31 -0.818 9.143 -9.006 210 2HE LYS 31 1HE LYS 31 -2.354 10.000 -9.137 211 1HZ LYS 31 2HZ LYS 31 -0.831 11.386 -7.289 212 2HZ LYS 31 1HZ LYS 31 0.214 11.039 -8.583 213 3HZ LYS 31 3HZ LYS 31 -1.235 11.874 -8.866 Start of MODEL 8 Raw file had 213 H/Q atoms Start of MODEL 8 1 1H SER 1 3H SER 1 -6.474 -5.056 -1.192 2 2H SER 1 2H SER 1 -7.455 -5.500 -2.505 3 3H SER 1 1H SER 1 -6.135 -4.459 -2.741 4 HA SER 1 HA SER 1 -7.978 -3.039 -2.758 5 1HB SER 1 2HB SER 1 -9.541 -3.220 -0.655 6 2HB SER 1 1HB SER 1 -9.762 -4.347 -1.991 7 HG SER 1 HG SER 1 -9.664 -5.536 -0.116 8 HA PRO 2 HA PRO 2 -5.472 -0.547 -0.193 9 1HB PRO 2 2HB PRO 2 -6.623 1.807 -1.043 10 2HB PRO 2 1HB PRO 2 -5.316 0.934 -1.828 11 1HG PRO 2 2HG PRO 2 -8.091 1.181 -2.712 12 2HG PRO 2 1HG PRO 2 -6.692 0.574 -3.606 13 1HD PRO 2 1HD PRO 2 -8.799 -0.933 -2.392 14 2HD PRO 2 2HD PRO 2 -7.397 -1.501 -3.313 15 H CYS 3 H CYS 3 -5.508 -0.021 1.751 16 HA CYS 3 HA CYS 3 -7.868 -0.223 3.332 17 1HB CYS 3 2HB CYS 3 -6.268 0.551 5.170 18 2HB CYS 3 1HB CYS 3 -5.844 -0.904 4.311 19 H GLN 4 H GLN 4 -7.517 1.818 5.230 20 HA GLN 4 HA GLN 4 -9.059 3.924 3.933 21 1HB GLN 4 2HB GLN 4 -9.567 4.645 6.077 22 2HB GLN 4 1HB GLN 4 -9.265 2.928 6.328 23 1HG GLN 4 2HG GLN 4 -6.914 3.475 6.971 24 2HG GLN 4 1HG GLN 4 -7.306 5.189 6.825 25 1HE2 GLN 4 2HE2 GLN 4 -9.264 3.141 9.816 26 2HE2 GLN 4 1HE2 GLN 4 -9.015 2.375 8.322 27 H LYS 5 H LYS 5 -5.933 3.559 3.644 28 HA LYS 5 HA LYS 5 -5.435 6.497 3.725 29 1HB LYS 5 2HB LYS 5 -3.799 4.339 5.031 30 2HB LYS 5 1HB LYS 5 -3.063 5.865 4.541 31 1HG LYS 5 2HG LYS 5 -5.509 6.463 5.891 32 2HG LYS 5 1HG LYS 5 -4.601 5.329 6.890 33 1HD LYS 5 2HD LYS 5 -2.892 6.810 7.263 34 2HD LYS 5 1HD LYS 5 -3.046 7.548 5.668 35 1HE LYS 5 2HE LYS 5 -5.121 7.926 7.835 36 2HE LYS 5 1HE LYS 5 -3.747 9.013 7.641 37 1HZ LYS 5 3HZ LYS 5 -4.499 9.168 5.230 38 2HZ LYS 5 2HZ LYS 5 -5.966 8.498 5.762 39 3HZ LYS 5 1HZ LYS 5 -5.429 9.983 6.391 40 H CYS 6 H CYS 6 -5.520 3.831 1.909 41 HA CYS 6 HA CYS 6 -3.084 4.356 0.323 42 1HB CYS 6 2HB CYS 6 -4.912 2.144 0.841 43 2HB CYS 6 1HB CYS 6 -4.581 2.346 -0.868 44 H THR 7 H THR 7 -6.582 4.686 0.219 45 HA THR 7 HA THR 7 -7.015 4.918 -2.520 46 HB THR 7 HB THR 7 -8.254 6.546 -0.296 47 HG1 THR 7 HG1 THR 7 -9.952 5.006 -0.673 48 1HG2 THR 7 2HG2 THR 7 -8.571 6.668 -3.208 49 2HG2 THR 7 1HG2 THR 7 -10.091 6.391 -2.358 50 3HG2 THR 7 3HG2 THR 7 -9.109 7.804 -1.971 51 H SER 8 H SER 8 -7.136 7.994 -0.873 52 HA SER 8 HA SER 8 -5.531 9.096 -3.097 53 1HB SER 8 2HB SER 8 -7.642 10.097 -1.508 54 2HB SER 8 1HB SER 8 -6.214 11.007 -1.023 55 HG SER 8 HG SER 8 -6.619 10.560 -3.746 56 H GLY 9 H GLY 9 -4.408 7.274 -0.988 57 1HA GLY 9 2HA GLY 9 -2.189 9.100 -0.227 58 2HA GLY 9 1HA GLY 9 -3.043 8.320 1.096 59 H CYS 10 H CYS 10 -2.415 6.614 -1.978 60 HA CYS 10 HA CYS 10 -1.207 4.414 -0.595 61 1HB CYS 10 2HB CYS 10 -2.096 4.320 -2.970 62 2HB CYS 10 1HB CYS 10 -0.636 5.175 -3.474 63 H LYS 11 H LYS 11 0.517 4.886 0.709 64 HA LYS 11 HA LYS 11 2.622 6.706 -0.320 65 1HB LYS 11 2HB LYS 11 1.564 6.067 2.263 66 2HB LYS 11 1HB LYS 11 3.292 5.711 2.256 67 1HG LYS 11 2HG LYS 11 2.754 8.083 2.891 68 2HG LYS 11 1HG LYS 11 3.811 7.950 1.485 69 1HD LYS 11 2HD LYS 11 1.212 7.861 0.437 70 2HD LYS 11 1HD LYS 11 1.158 9.115 1.677 71 1HE LYS 11 2HE LYS 11 3.070 10.250 0.676 72 2HE LYS 11 1HE LYS 11 3.256 8.954 -0.506 73 1HZ LYS 11 3HZ LYS 11 0.605 10.045 -0.440 74 2HZ LYS 11 2HZ LYS 11 1.780 11.205 -0.845 75 3HZ LYS 11 1HZ LYS 11 1.634 9.782 -1.762 76 H CYS 12 H CYS 12 2.106 3.365 -0.443 77 HA CYS 12 HA CYS 12 4.798 2.548 0.156 78 1HB CYS 12 2HB CYS 12 2.867 0.943 -1.474 79 2HB CYS 12 1HB CYS 12 4.026 0.436 -0.283 80 H ALA 13 H ALA 13 6.448 2.971 -1.212 81 HA ALA 13 HA ALA 13 5.926 3.432 -4.086 82 1HB ALA 13 2HB ALA 13 8.081 4.041 -2.190 83 2HB ALA 13 1HB ALA 13 8.686 3.394 -3.715 84 3HB ALA 13 3HB ALA 13 7.673 4.837 -3.710 85 H THR 14 H THR 14 6.903 0.976 -1.906 86 HA THR 14 HA THR 14 6.995 -1.018 -4.040 87 HB THR 14 HB THR 14 9.370 -1.219 -2.294 88 HG1 THR 14 HG1 THR 14 9.435 0.640 -4.410 89 1HG2 THR 14 1HG2 THR 14 8.647 -2.620 -4.354 90 2HG2 THR 14 3HG2 THR 14 9.257 -1.264 -5.302 91 3HG2 THR 14 2HG2 THR 14 10.341 -2.146 -4.225 92 H LYS 15 H LYS 15 7.795 -3.209 -2.670 93 HA LYS 15 HA LYS 15 5.689 -3.638 -0.776 94 1HB LYS 15 2HB LYS 15 7.919 -5.164 -1.892 95 2HB LYS 15 1HB LYS 15 7.659 -5.536 -0.188 96 1HG LYS 15 2HG LYS 15 5.245 -5.917 -0.668 97 2HG LYS 15 1HG LYS 15 5.566 -5.632 -2.380 98 1HD LYS 15 2HD LYS 15 7.175 -7.514 -2.385 99 2HD LYS 15 1HD LYS 15 6.818 -7.814 -0.684 100 1HE LYS 15 2HE LYS 15 4.530 -7.706 -2.610 101 2HE LYS 15 1HE LYS 15 5.545 -9.148 -2.599 102 1HZ LYS 15 1HZ LYS 15 5.028 -8.464 0.050 103 2HZ LYS 15 3HZ LYS 15 3.545 -8.400 -0.771 104 3HZ LYS 15 2HZ LYS 15 4.472 -9.824 -0.805 105 H GLU 16 H GLU 16 9.125 -2.812 -0.368 106 HA GLU 16 HA GLU 16 9.392 -3.112 2.404 107 1HB GLU 16 2HB GLU 16 10.482 -0.956 0.572 108 2HB GLU 16 1HB GLU 16 10.978 -1.136 2.256 109 1HG GLU 16 2HG GLU 16 12.310 -2.896 1.775 110 2HG GLU 16 1HG GLU 16 11.058 -3.670 0.802 111 H GLU 17 H GLU 17 8.327 -0.134 0.718 112 HA GLU 17 HA GLU 17 7.516 1.190 3.141 113 1HB GLU 17 2HB GLU 17 6.419 1.715 0.374 114 2HB GLU 17 1HB GLU 17 6.589 2.861 1.704 115 1HG GLU 17 2HG GLU 17 9.155 1.758 1.281 116 2HG GLU 17 1HG GLU 17 8.517 2.136 -0.319 117 H CYS 18 H CYS 18 6.018 -1.146 1.064 118 HA CYS 18 HA CYS 18 3.269 -0.707 1.737 119 1HB CYS 18 2HB CYS 18 4.288 -2.203 -0.075 120 2HB CYS 18 1HB CYS 18 4.486 -3.393 1.197 121 H SER 19 H SER 19 5.868 -2.401 3.305 122 HA SER 19 HA SER 19 4.211 -3.852 5.191 123 1HB SER 19 2HB SER 19 7.135 -3.168 5.025 124 2HB SER 19 1HB SER 19 6.482 -3.829 6.521 125 HG SER 19 HG SER 19 5.822 -5.050 4.088 126 H LYS 20 H LYS 20 4.879 -0.613 4.804 127 HA LYS 20 HA LYS 20 4.909 0.146 7.612 128 1HB LYS 20 2HB LYS 20 6.019 1.224 5.463 129 2HB LYS 20 1HB LYS 20 4.467 2.057 5.364 130 1HG LYS 20 2HG LYS 20 5.932 1.948 7.981 131 2HG LYS 20 1HG LYS 20 6.412 3.126 6.759 132 1HD LYS 20 2HD LYS 20 3.855 3.673 6.648 133 2HD LYS 20 1HD LYS 20 3.797 2.891 8.228 134 1HE LYS 20 2HE LYS 20 5.911 4.489 8.648 135 2HE LYS 20 1HE LYS 20 5.083 5.458 7.429 136 1HZ LYS 20 3HZ LYS 20 3.021 5.043 8.857 137 2HZ LYS 20 2HZ LYS 20 4.113 4.602 10.081 138 3HZ LYS 20 1HZ LYS 20 4.162 6.166 9.419 139 H THR 21 H THR 21 2.680 0.768 4.846 140 HA THR 21 HA THR 21 0.609 1.489 6.834 141 HB THR 21 HB THR 21 0.803 3.136 5.122 142 HG1 THR 21 HG1 THR 21 -1.270 3.160 4.920 143 1HG2 THR 21 1HG2 THR 21 1.372 0.795 3.497 144 2HG2 THR 21 3HG2 THR 21 0.206 1.858 2.710 145 3HG2 THR 21 2HG2 THR 21 1.779 2.485 3.201 146 H CYS 22 H CYS 22 1.507 -1.106 4.919 147 HA CYS 22 HA CYS 22 -0.981 -2.515 5.666 148 1HB CYS 22 2HB CYS 22 -0.335 -3.189 2.904 149 2HB CYS 22 1HB CYS 22 -1.889 -2.765 3.613 150 H THR 23 H THR 23 -0.707 -4.868 4.459 151 HA THR 23 HA THR 23 2.060 -5.763 5.117 152 HB THR 23 HB THR 23 -0.457 -7.404 5.397 153 HG1 THR 23 HG1 THR 23 -0.616 -5.787 6.884 154 1HG2 THR 23 1HG2 THR 23 2.441 -7.765 6.106 155 2HG2 THR 23 3HG2 THR 23 1.198 -8.605 7.033 156 3HG2 THR 23 2HG2 THR 23 1.346 -8.888 5.298 157 H LYS 24 H LYS 24 -0.297 -5.476 2.793 158 HA LYS 24 HA LYS 24 1.218 -7.188 0.926 159 1HB LYS 24 2HB LYS 24 -1.630 -7.508 0.438 160 2HB LYS 24 1HB LYS 24 -0.390 -8.743 0.602 161 1HG LYS 24 2HG LYS 24 -1.136 -9.281 2.657 162 2HG LYS 24 1HG LYS 24 -1.000 -7.620 3.207 163 1HD LYS 24 2HD LYS 24 -3.331 -8.776 1.660 164 2HD LYS 24 1HD LYS 24 -3.324 -8.386 3.380 165 1HE LYS 24 2HE LYS 24 -2.682 -6.001 2.669 166 2HE LYS 24 1HE LYS 24 -3.147 -6.486 1.039 167 1HZ LYS 24 1HZ LYS 24 -5.126 -7.303 2.868 168 2HZ LYS 24 3HZ LYS 24 -4.809 -5.653 3.101 169 3HZ LYS 24 2HZ LYS 24 -5.264 -6.221 1.567 170 HA PRO 25 HA PRO 25 0.089 -4.064 -2.018 171 1HB PRO 25 2HB PRO 25 -0.470 -5.535 -4.255 172 2HB PRO 25 1HB PRO 25 1.172 -5.324 -3.623 173 1HG PRO 25 2HG PRO 25 -0.581 -7.730 -3.514 174 2HG PRO 25 1HG PRO 25 1.187 -7.626 -3.482 175 1HD PRO 25 1HD PRO 25 -0.498 -8.046 -1.241 176 2HD PRO 25 2HD PRO 25 1.230 -7.638 -1.191 177 H CYS 26 H CYS 26 -1.736 -3.177 -1.201 178 HA CYS 26 HA CYS 26 -4.370 -4.195 -1.285 179 1HB CYS 26 2HB CYS 26 -3.202 -1.399 -1.416 180 2HB CYS 26 1HB CYS 26 -4.935 -1.675 -1.465 181 H SER 27 H SER 27 -5.747 -2.288 -3.014 182 HA SER 27 HA SER 27 -5.165 -3.603 -5.573 183 1HB SER 27 2HB SER 27 -7.513 -3.005 -4.735 184 2HB SER 27 1HB SER 27 -7.121 -1.338 -5.147 185 HG SER 27 HG SER 27 -7.761 -1.936 -7.064 186 H CYS 28 H CYS 28 -3.287 -1.462 -4.204 187 HA CYS 28 HA CYS 28 -2.905 0.022 -6.780 188 1HB CYS 28 2HB CYS 28 -2.391 2.063 -5.200 189 2HB CYS 28 1HB CYS 28 -4.050 1.704 -5.689 190 H CYS 29 H CYS 29 -1.457 -1.074 -3.717 191 HA CYS 29 HA CYS 29 1.052 0.158 -4.057 192 1HB CYS 29 2HB CYS 29 0.792 -2.580 -2.907 193 2HB CYS 29 1HB CYS 29 1.712 -1.213 -2.358 194 HA PRO 30 HA PRO 30 3.103 -2.497 -7.017 195 1HB PRO 30 2HB PRO 30 4.609 -4.486 -5.858 196 2HB PRO 30 1HB PRO 30 5.098 -2.781 -5.904 197 1HG PRO 30 2HG PRO 30 3.918 -4.343 -3.625 198 2HG PRO 30 1HG PRO 30 5.112 -3.037 -3.582 199 1HD PRO 30 1HD PRO 30 2.486 -2.763 -2.972 200 2HD PRO 30 2HD PRO 30 3.503 -1.417 -3.514 201 H LYS 31 HN LYS 31 2.891 -4.466 -8.292 202 HA LYS 31 HA LYS 31 0.544 -6.070 -7.526 203 1HB LYS 31 2HB LYS 31 2.229 -5.815 -10.013 204 2HB LYS 31 1HB LYS 31 1.104 -7.161 -9.828 205 1HG LYS 31 2HG LYS 31 -0.752 -5.602 -9.486 206 2HG LYS 31 1HG LYS 31 0.356 -4.233 -9.584 207 1HD LYS 31 2HD LYS 31 -0.790 -4.581 -11.739 208 2HD LYS 31 1HD LYS 31 0.942 -4.875 -11.897 209 1HE LYS 31 2HE LYS 31 -0.305 -6.656 -13.026 210 2HE LYS 31 1HE LYS 31 0.532 -7.311 -11.618 211 1HZ LYS 31 3HZ LYS 31 -2.317 -6.473 -11.690 212 2HZ LYS 31 2HZ LYS 31 -1.761 -8.078 -11.745 213 3HZ LYS 31 1HZ LYS 31 -1.509 -7.136 -10.354 Start of MODEL 9 Raw file had 213 H/Q atoms Start of MODEL 9 1 1H SER 1 2H SER 1 7.324 6.503 0.406 2 2H SER 1 1H SER 1 8.398 6.904 -0.847 3 3H SER 1 3H SER 1 7.011 5.987 -1.181 4 HA SER 1 HA SER 1 8.849 4.490 -1.165 5 1HB SER 1 2HB SER 1 9.583 4.845 1.639 6 2HB SER 1 1HB SER 1 10.618 4.778 0.215 7 HG SER 1 HG SER 1 10.469 6.837 1.476 8 HA PRO 2 HA PRO 2 5.755 2.066 0.764 9 1HB PRO 2 2HB PRO 2 6.502 -0.227 -0.558 10 2HB PRO 2 1HB PRO 2 5.401 1.009 -1.173 11 1HG PRO 2 2HG PRO 2 8.134 0.429 -2.041 12 2HG PRO 2 1HG PRO 2 6.918 1.457 -2.810 13 1HD PRO 2 1HD PRO 2 9.194 2.259 -1.246 14 2HD PRO 2 2HD PRO 2 7.999 3.265 -2.086 15 H CYS 3 H CYS 3 5.544 0.529 2.325 16 HA CYS 3 HA CYS 3 7.746 0.376 4.123 17 1HB CYS 3 2HB CYS 3 6.222 -1.108 5.460 18 2HB CYS 3 1HB CYS 3 5.558 0.444 5.033 19 H GLN 4 H GLN 4 7.700 -2.113 5.217 20 HA GLN 4 HA GLN 4 9.515 -3.529 3.412 21 1HB GLN 4 2HB GLN 4 9.562 -5.178 5.374 22 2HB GLN 4 1HB GLN 4 10.148 -3.543 5.682 23 1HG GLN 4 2HG GLN 4 8.518 -3.153 7.191 24 2HG GLN 4 1HG GLN 4 7.273 -3.743 6.090 25 1HE2 GLN 4 2HE2 GLN 4 6.876 -6.435 8.360 26 2HE2 GLN 4 1HE2 GLN 4 6.170 -5.049 7.679 27 H LYS 5 H LYS 5 6.368 -3.487 3.186 28 HA LYS 5 HA LYS 5 6.204 -6.375 2.450 29 1HB LYS 5 2HB LYS 5 4.308 -4.724 4.096 30 2HB LYS 5 1HB LYS 5 3.710 -6.086 3.148 31 1HG LYS 5 2HG LYS 5 5.942 -7.145 4.396 32 2HG LYS 5 1HG LYS 5 5.266 -6.088 5.636 33 1HD LYS 5 2HD LYS 5 3.000 -7.166 5.094 34 2HD LYS 5 1HD LYS 5 3.919 -8.390 4.217 35 1HE LYS 5 2HE LYS 5 4.359 -9.445 6.152 36 2HE LYS 5 1HE LYS 5 5.178 -8.002 6.750 37 1HZ LYS 5 3HZ LYS 5 2.242 -8.419 6.853 38 2HZ LYS 5 2HZ LYS 5 3.296 -8.725 8.150 39 3HZ LYS 5 1HZ LYS 5 3.114 -7.145 7.554 40 H CYS 6 H CYS 6 6.233 -3.357 1.346 41 HA CYS 6 HA CYS 6 4.043 -3.718 -0.614 42 1HB CYS 6 2HB CYS 6 5.271 -1.505 0.854 43 2HB CYS 6 1HB CYS 6 5.011 -1.161 -0.844 44 H THR 7 H THR 7 7.475 -3.739 -0.274 45 HA THR 7 HA THR 7 8.292 -2.696 -2.738 46 HB THR 7 HB THR 7 9.450 -5.039 -1.229 47 HG1 THR 7 HG1 THR 7 9.378 -2.935 -0.212 48 1HG2 THR 7 2HG2 THR 7 10.008 -4.303 -3.846 49 2HG2 THR 7 1HG2 THR 7 11.259 -3.480 -2.914 50 3HG2 THR 7 3HG2 THR 7 11.073 -5.228 -2.787 51 H SER 8 H SER 8 8.809 -6.106 -2.655 52 HA SER 8 HA SER 8 7.488 -6.247 -5.293 53 1HB SER 8 2HB SER 8 8.570 -8.359 -5.551 54 2HB SER 8 1HB SER 8 9.758 -7.340 -4.745 55 HG SER 8 HG SER 8 8.574 -8.277 -2.762 56 H GLY 9 H GLY 9 6.030 -5.842 -2.684 57 1HA GLY 9 2HA GLY 9 4.121 -8.087 -3.122 58 2HA GLY 9 1HA GLY 9 4.799 -7.944 -1.506 59 H CYS 10 H CYS 10 3.540 -5.450 -3.802 60 HA CYS 10 HA CYS 10 2.272 -3.993 -1.650 61 1HB CYS 10 2HB CYS 10 2.845 -2.998 -3.905 62 2HB CYS 10 1HB CYS 10 1.499 -3.916 -4.582 63 H LYS 11 H LYS 11 0.575 -4.755 -0.515 64 HA LYS 11 HA LYS 11 -1.154 -6.816 -1.743 65 1HB LYS 11 2HB LYS 11 -0.168 -6.395 0.845 66 2HB LYS 11 1HB LYS 11 -1.892 -6.038 0.955 67 1HG LYS 11 2HG LYS 11 -2.422 -8.199 -0.094 68 2HG LYS 11 1HG LYS 11 -0.702 -8.558 -0.244 69 1HD LYS 11 2HD LYS 11 -1.430 -7.787 2.477 70 2HD LYS 11 1HD LYS 11 -2.317 -9.209 1.928 71 1HE LYS 11 2HE LYS 11 0.573 -9.168 1.267 72 2HE LYS 11 1HE LYS 11 0.184 -9.330 2.980 73 1HZ LYS 11 1HZ LYS 11 -1.382 -11.137 2.308 74 2HZ LYS 11 3HZ LYS 11 -0.714 -11.066 0.751 75 3HZ LYS 11 2HZ LYS 11 0.262 -11.496 2.073 76 H CYS 12 H CYS 12 -1.278 -3.388 -1.183 77 HA CYS 12 HA CYS 12 -4.145 -3.322 -0.918 78 1HB CYS 12 2HB CYS 12 -2.469 -0.955 -1.630 79 2HB CYS 12 1HB CYS 12 -3.857 -1.070 -0.598 80 H ALA 13 H ALA 13 -5.498 -3.505 -2.604 81 HA ALA 13 HA ALA 13 -4.493 -3.086 -5.356 82 1HB ALA 13 3HB ALA 13 -6.965 -4.284 -4.133 83 2HB ALA 13 2HB ALA 13 -7.018 -3.729 -5.806 84 3HB ALA 13 1HB ALA 13 -5.869 -4.979 -5.327 85 H THR 14 H THR 14 -6.379 -1.558 -2.889 86 HA THR 14 HA THR 14 -6.601 0.878 -4.540 87 HB THR 14 HB THR 14 -8.978 1.113 -4.287 88 HG1 THR 14 HG1 THR 14 -10.162 -0.304 -3.048 89 1HG2 THR 14 2HG2 THR 14 -8.206 -0.420 -6.102 90 2HG2 THR 14 1HG2 THR 14 -8.438 -1.780 -5.004 91 3HG2 THR 14 3HG2 THR 14 -9.822 -0.814 -5.515 92 H LYS 15 H LYS 15 -7.497 2.704 -3.069 93 HA LYS 15 HA LYS 15 -5.983 2.708 -0.613 94 1HB LYS 15 2HB LYS 15 -7.095 4.885 -0.198 95 2HB LYS 15 1HB LYS 15 -6.468 4.788 -1.844 96 1HG LYS 15 2HG LYS 15 -9.102 3.694 -1.856 97 2HG LYS 15 1HG LYS 15 -9.166 5.240 -1.008 98 1HD LYS 15 2HD LYS 15 -7.494 5.749 -3.173 99 2HD LYS 15 1HD LYS 15 -8.746 4.703 -3.848 100 1HE LYS 15 2HE LYS 15 -9.278 7.185 -3.903 101 2HE LYS 15 1HE LYS 15 -10.492 6.178 -3.114 102 1HZ LYS 15 3HZ LYS 15 -8.422 7.090 -1.341 103 2HZ LYS 15 2HZ LYS 15 -9.323 8.358 -2.025 104 3HZ LYS 15 1HZ LYS 15 -10.107 7.129 -1.150 105 H GLU 16 H GLU 16 -9.067 1.489 -1.427 106 HA GLU 16 HA GLU 16 -10.354 1.853 1.141 107 1HB GLU 16 2HB GLU 16 -11.193 1.000 -1.337 108 2HB GLU 16 1HB GLU 16 -11.153 -0.511 -0.427 109 1HG GLU 16 2HG GLU 16 -12.380 1.884 0.880 110 2HG GLU 16 1HG GLU 16 -13.301 1.060 -0.378 111 H GLU 17 H GLU 17 -7.831 -0.156 0.054 112 HA GLU 17 HA GLU 17 -8.242 -1.986 2.375 113 1HB GLU 17 2HB GLU 17 -8.059 -3.628 0.828 114 2HB GLU 17 1HB GLU 17 -7.639 -2.467 -0.427 115 1HG GLU 17 2HG GLU 17 -5.341 -2.584 0.081 116 2HG GLU 17 1HG GLU 17 -5.629 -3.385 1.621 117 H CYS 18 H CYS 18 -6.143 0.228 0.730 118 HA CYS 18 HA CYS 18 -3.587 -0.271 1.789 119 1HB CYS 18 2HB CYS 18 -4.309 1.536 0.187 120 2HB CYS 18 1HB CYS 18 -4.876 2.448 1.568 121 H SER 19 H SER 19 -6.396 1.021 3.312 122 HA SER 19 HA SER 19 -5.095 2.207 5.617 123 1HB SER 19 2HB SER 19 -7.840 1.644 4.728 124 2HB SER 19 1HB SER 19 -7.622 1.586 6.474 125 HG SER 19 HG SER 19 -6.306 3.673 5.798 126 H LYS 20 H LYS 20 -5.029 -0.885 4.758 127 HA LYS 20 HA LYS 20 -5.427 -1.969 7.473 128 1HB LYS 20 2HB LYS 20 -6.835 -3.092 5.940 129 2HB LYS 20 1HB LYS 20 -5.586 -3.127 4.696 130 1HG LYS 20 2HG LYS 20 -4.237 -4.641 6.151 131 2HG LYS 20 1HG LYS 20 -5.579 -4.683 7.296 132 1HD LYS 20 2HD LYS 20 -6.180 -5.308 4.439 133 2HD LYS 20 1HD LYS 20 -5.321 -6.530 5.378 134 1HE LYS 20 2HE LYS 20 -7.077 -6.654 6.998 135 2HE LYS 20 1HE LYS 20 -7.858 -5.206 6.363 136 1HZ LYS 20 1HZ LYS 20 -8.159 -6.448 4.245 137 2HZ LYS 20 3HZ LYS 20 -7.610 -7.846 5.033 138 3HZ LYS 20 2HZ LYS 20 -9.036 -7.084 5.554 139 H THR 21 H THR 21 -3.147 -1.846 4.730 140 HA THR 21 HA THR 21 -1.144 -3.188 6.465 141 HB THR 21 HB THR 21 -0.856 -4.387 4.548 142 HG1 THR 21 HG1 THR 21 0.755 -3.500 3.297 143 1HG2 THR 21 1HG2 THR 21 -1.984 -1.984 3.092 144 2HG2 THR 21 3HG2 THR 21 -1.467 -3.467 2.289 145 3HG2 THR 21 2HG2 THR 21 -2.808 -3.506 3.433 146 H CYS 22 H CYS 22 -1.977 -0.231 5.089 147 HA CYS 22 HA CYS 22 0.394 1.013 6.361 148 1HB CYS 22 2HB CYS 22 -0.209 2.266 3.766 149 2HB CYS 22 1HB CYS 22 1.348 1.917 4.505 150 H THR 23 H THR 23 0.063 3.581 5.993 151 HA THR 23 HA THR 23 -2.788 4.098 6.694 152 HB THR 23 HB THR 23 -0.336 5.739 7.357 153 HG1 THR 23 HG1 THR 23 -1.658 3.654 8.635 154 1HG2 THR 23 3HG2 THR 23 -3.224 5.929 8.260 155 2HG2 THR 23 2HG2 THR 23 -1.899 6.872 8.942 156 3HG2 THR 23 1HG2 THR 23 -2.359 7.091 7.254 157 H LYS 24 H LYS 24 -0.489 4.532 4.342 158 HA LYS 24 HA LYS 24 -2.193 6.444 2.884 159 1HB LYS 24 2HB LYS 24 0.427 7.109 4.101 160 2HB LYS 24 1HB LYS 24 0.231 7.614 2.427 161 1HG LYS 24 2HG LYS 24 -2.194 8.312 3.572 162 2HG LYS 24 1HG LYS 24 -1.032 8.667 4.851 163 1HD LYS 24 2HD LYS 24 0.073 10.271 3.597 164 2HD LYS 24 1HD LYS 24 -0.384 9.534 2.061 165 1HE LYS 24 2HE LYS 24 -1.609 11.651 2.446 166 2HE LYS 24 1HE LYS 24 -2.707 10.273 2.381 167 1HZ LYS 24 2HZ LYS 24 -2.112 10.331 4.977 168 2HZ LYS 24 1HZ LYS 24 -2.020 11.988 4.613 169 3HZ LYS 24 3HZ LYS 24 -3.450 11.131 4.301 170 HA PRO 25 HA PRO 25 -0.612 4.304 -0.668 171 1HB PRO 25 2HB PRO 25 -0.248 6.348 -2.461 172 2HB PRO 25 1HB PRO 25 -1.843 5.718 -2.014 173 1HG PRO 25 2HG PRO 25 -0.529 8.269 -1.186 174 2HG PRO 25 1HG PRO 25 -2.253 7.896 -1.351 175 1HD PRO 25 1HD PRO 25 -0.853 8.023 1.076 176 2HD PRO 25 2HD PRO 25 -2.429 7.243 0.845 177 H CYS 26 H CYS 26 1.256 3.516 0.018 178 HA CYS 26 HA CYS 26 3.725 4.795 0.415 179 1HB CYS 26 2HB CYS 26 2.870 2.045 -0.491 180 2HB CYS 26 1HB CYS 26 4.573 2.465 -0.466 181 H SER 27 H SER 27 5.456 3.631 -1.569 182 HA SER 27 HA SER 27 4.867 5.471 -3.783 183 1HB SER 27 2HB SER 27 7.072 5.189 -4.423 184 2HB SER 27 1HB SER 27 7.208 4.793 -2.712 185 HG SER 27 HG SER 27 8.052 3.275 -4.471 186 H CYS 28 H CYS 28 3.205 2.891 -3.208 187 HA CYS 28 HA CYS 28 3.266 2.025 -6.062 188 1HB CYS 28 2HB CYS 28 3.075 -0.413 -5.099 189 2HB CYS 28 1HB CYS 28 4.660 0.335 -5.306 190 H CYS 29 H CYS 29 1.521 2.131 -2.972 191 HA CYS 29 HA CYS 29 -0.712 0.623 -3.788 192 1HB CYS 29 2HB CYS 29 -0.943 3.003 -1.991 193 2HB CYS 29 1HB CYS 29 -1.687 1.439 -1.877 194 HA PRO 30 HA PRO 30 -3.076 3.603 -6.155 195 1HB PRO 30 2HB PRO 30 -4.885 5.063 -4.688 196 2HB PRO 30 1HB PRO 30 -5.116 3.357 -5.113 197 1HG PRO 30 2HG PRO 30 -4.296 4.549 -2.492 198 2HG PRO 30 1HG PRO 30 -5.202 3.062 -2.810 199 1HD PRO 30 1HD PRO 30 -2.553 3.228 -2.121 200 2HD PRO 30 2HD PRO 30 -3.311 1.808 -2.863 201 H LYS 31 HN LYS 31 -3.047 5.774 -7.002 202 HA LYS 31 HA LYS 31 -1.002 7.492 -5.802 203 1HB LYS 31 2HB LYS 31 -2.603 7.502 -8.341 204 2HB LYS 31 1HB LYS 31 -1.806 8.989 -7.825 205 1HG LYS 31 2HG LYS 31 0.287 8.162 -8.219 206 2HG LYS 31 1HG LYS 31 -0.146 6.536 -7.692 207 1HD LYS 31 2HD LYS 31 -1.008 7.779 -10.320 208 2HD LYS 31 1HD LYS 31 0.333 6.649 -10.139 209 1HE LYS 31 2HE LYS 31 -1.442 5.120 -8.977 210 2HE LYS 31 1HE LYS 31 -2.613 6.149 -9.801 211 1HZ LYS 31 1HZ LYS 31 -0.559 5.432 -11.591 212 2HZ LYS 31 3HZ LYS 31 -1.176 4.027 -10.867 213 3HZ LYS 31 2HZ LYS 31 -2.221 5.088 -11.684 Start of MODEL 10 Raw file had 213 H/Q atoms Start of MODEL 10 1 1H SER 1 2H SER 1 -7.210 4.851 2.279 2 2H SER 1 1H SER 1 -7.835 5.634 0.906 3 3H SER 1 3H SER 1 -8.719 5.627 2.353 4 HA SER 1 HA SER 1 -9.001 3.226 2.214 5 1HB SER 1 2HB SER 1 -10.293 5.173 0.736 6 2HB SER 1 1HB SER 1 -9.843 4.002 -0.501 7 HG SER 1 HG SER 1 -11.750 3.296 0.312 8 HA PRO 2 HA PRO 2 -5.829 1.311 -0.084 9 1HB PRO 2 2HB PRO 2 -6.477 -1.225 0.752 10 2HB PRO 2 1HB PRO 2 -5.469 -0.071 1.626 11 1HG PRO 2 2HG PRO 2 -8.191 -0.930 2.272 12 2HG PRO 2 1HG PRO 2 -7.043 -0.024 3.266 13 1HD PRO 2 1HD PRO 2 -9.313 0.979 1.818 14 2HD PRO 2 2HD PRO 2 -8.179 1.847 2.866 15 H CYS 3 H CYS 3 -5.504 0.265 -1.916 16 HA CYS 3 HA CYS 3 -7.700 0.311 -3.749 17 1HB CYS 3 2HB CYS 3 -5.995 -0.512 -5.386 18 2HB CYS 3 1HB CYS 3 -5.542 0.936 -4.527 19 H GLN 4 H GLN 4 -7.314 -1.735 -5.450 20 HA GLN 4 HA GLN 4 -8.874 -3.846 -4.179 21 1HB GLN 4 2HB GLN 4 -8.999 -4.783 -6.416 22 2HB GLN 4 1HB GLN 4 -9.264 -3.041 -6.490 23 1HG GLN 4 2HG GLN 4 -6.762 -2.822 -6.959 24 2HG GLN 4 1HG GLN 4 -6.757 -4.567 -7.210 25 1HE2 GLN 4 2HE2 GLN 4 -8.438 -4.392 -10.342 26 2HE2 GLN 4 1HE2 GLN 4 -7.955 -5.412 -9.074 27 H LYS 5 H LYS 5 -5.735 -3.403 -3.870 28 HA LYS 5 HA LYS 5 -5.150 -6.335 -3.950 29 1HB LYS 5 2HB LYS 5 -3.705 -4.085 -5.212 30 2HB LYS 5 1HB LYS 5 -2.689 -5.224 -4.329 31 1HG LYS 5 2HG LYS 5 -3.522 -7.083 -5.628 32 2HG LYS 5 1HG LYS 5 -4.743 -6.065 -6.392 33 1HD LYS 5 2HD LYS 5 -2.205 -4.819 -6.784 34 2HD LYS 5 1HD LYS 5 -2.047 -6.518 -7.231 35 1HE LYS 5 2HE LYS 5 -3.919 -6.361 -8.755 36 2HE LYS 5 1HE LYS 5 -4.287 -4.726 -8.206 37 1HZ LYS 5 2HZ LYS 5 -1.710 -5.494 -9.458 38 2HZ LYS 5 1HZ LYS 5 -3.020 -4.852 -10.328 39 3HZ LYS 5 3HZ LYS 5 -2.268 -3.925 -9.123 40 H CYS 6 H CYS 6 -5.610 -3.779 -2.043 41 HA CYS 6 HA CYS 6 -3.399 -4.376 -0.152 42 1HB CYS 6 2HB CYS 6 -4.956 -2.049 -1.017 43 2HB CYS 6 1HB CYS 6 -4.774 -2.141 0.720 44 H THR 7 H THR 7 -6.807 -4.735 -0.658 45 HA THR 7 HA THR 7 -7.829 -4.585 1.926 46 HB THR 7 HB THR 7 -8.539 -6.574 -0.233 47 HG1 THR 7 HG1 THR 7 -9.580 -4.960 -1.044 48 1HG2 THR 7 3HG2 THR 7 -9.764 -5.955 2.439 49 2HG2 THR 7 2HG2 THR 7 -10.792 -6.467 1.100 50 3HG2 THR 7 1HG2 THR 7 -9.500 -7.522 1.673 51 H SER 8 H SER 8 -7.748 -7.873 0.883 52 HA SER 8 HA SER 8 -6.489 -8.548 3.472 53 1HB SER 8 2HB SER 8 -7.465 -10.429 1.300 54 2HB SER 8 1HB SER 8 -7.113 -10.835 2.977 55 HG SER 8 HG SER 8 -9.369 -9.835 1.881 56 H GLY 9 H GLY 9 -5.063 -7.184 1.205 57 1HA GLY 9 2HA GLY 9 -2.815 -9.131 1.118 58 2HA GLY 9 1HA GLY 9 -3.470 -8.622 -0.432 59 H CYS 10 H CYS 10 -2.668 -6.774 2.582 60 HA CYS 10 HA CYS 10 -1.573 -4.619 0.955 61 1HB CYS 10 2HB CYS 10 -2.461 -4.260 3.291 62 2HB CYS 10 1HB CYS 10 -1.048 -5.127 3.900 63 H LYS 11 H LYS 11 0.211 -5.078 -0.236 64 HA LYS 11 HA LYS 11 2.216 -6.958 0.875 65 1HB LYS 11 2HB LYS 11 1.913 -5.720 -1.869 66 2HB LYS 11 1HB LYS 11 3.205 -6.835 -1.421 67 1HG LYS 11 2HG LYS 11 0.988 -8.186 -0.536 68 2HG LYS 11 1HG LYS 11 0.362 -7.383 -1.977 69 1HD LYS 11 2HD LYS 11 2.783 -9.198 -1.810 70 2HD LYS 11 1HD LYS 11 1.269 -9.522 -2.655 71 1HE LYS 11 2HE LYS 11 3.104 -7.204 -3.321 72 2HE LYS 11 1HE LYS 11 3.130 -8.751 -4.166 73 1HZ LYS 11 1HZ LYS 11 0.496 -8.049 -4.132 74 2HZ LYS 11 3HZ LYS 11 1.290 -6.577 -4.415 75 3HZ LYS 11 2HZ LYS 11 1.553 -7.896 -5.453 76 H CYS 12 H CYS 12 1.857 -3.563 0.864 77 HA CYS 12 HA CYS 12 4.643 -2.952 0.431 78 1HB CYS 12 2HB CYS 12 2.697 -1.125 1.782 79 2HB CYS 12 1HB CYS 12 3.975 -0.773 0.661 80 H ALA 13 H ALA 13 6.146 -3.362 1.960 81 HA ALA 13 HA ALA 13 5.333 -3.483 4.817 82 1HB ALA 13 3HB ALA 13 7.380 -4.760 3.196 83 2HB ALA 13 2HB ALA 13 8.102 -3.959 4.591 84 3HB ALA 13 1HB ALA 13 6.842 -5.171 4.825 85 H THR 14 H THR 14 6.973 -1.565 2.478 86 HA THR 14 HA THR 14 7.386 0.582 4.469 87 HB THR 14 HB THR 14 9.580 -0.386 4.476 88 HG1 THR 14 HG1 THR 14 10.759 1.249 3.534 89 1HG2 THR 14 3HG2 THR 14 8.994 -0.807 1.573 90 2HG2 THR 14 2HG2 THR 14 10.676 -0.625 2.072 91 3HG2 THR 14 1HG2 THR 14 9.691 -1.922 2.749 92 H LYS 15 H LYS 15 7.726 2.700 3.283 93 HA LYS 15 HA LYS 15 5.851 3.052 1.200 94 1HB LYS 15 2HB LYS 15 8.303 4.796 1.456 95 2HB LYS 15 1HB LYS 15 6.662 5.265 1.008 96 1HG LYS 15 2HG LYS 15 6.425 4.070 3.542 97 2HG LYS 15 1HG LYS 15 7.851 5.104 3.644 98 1HD LYS 15 2HD LYS 15 5.304 6.122 2.400 99 2HD LYS 15 1HD LYS 15 5.534 6.168 4.148 100 1HE LYS 15 2HE LYS 15 7.732 7.210 2.406 101 2HE LYS 15 1HE LYS 15 6.293 8.207 2.623 102 1HZ LYS 15 2HZ LYS 15 6.735 7.474 5.126 103 2HZ LYS 15 1HZ LYS 15 8.334 7.444 4.551 104 3HZ LYS 15 3HZ LYS 15 7.421 8.870 4.443 105 H GLU 16 H GLU 16 9.107 1.861 1.065 106 HA GLU 16 HA GLU 16 9.706 2.471 -1.662 107 1HB GLU 16 2HB GLU 16 11.225 1.438 0.192 108 2HB GLU 16 1HB GLU 16 10.562 -0.104 -0.352 109 1HG GLU 16 2HG GLU 16 11.209 0.636 -2.725 110 2HG GLU 16 1HG GLU 16 12.162 1.903 -1.950 111 H GLU 17 H GLU 17 8.284 -0.491 -0.221 112 HA GLU 17 HA GLU 17 7.646 -1.626 -2.816 113 1HB GLU 17 2HB GLU 17 6.313 -2.332 -0.194 114 2HB GLU 17 1HB GLU 17 6.569 -3.370 -1.598 115 1HG GLU 17 2HG GLU 17 9.126 -2.437 -0.881 116 2HG GLU 17 1HG GLU 17 8.340 -2.864 0.638 117 H CYS 18 H CYS 18 6.125 0.583 -0.621 118 HA CYS 18 HA CYS 18 3.409 0.339 -1.502 119 1HB CYS 18 2HB CYS 18 4.289 1.607 0.515 120 2HB CYS 18 1HB CYS 18 4.738 2.887 -0.600 121 H SER 19 H SER 19 6.180 2.113 -2.666 122 HA SER 19 HA SER 19 4.719 3.780 -4.532 123 1HB SER 19 2HB SER 19 7.064 4.224 -3.657 124 2HB SER 19 1HB SER 19 7.623 2.944 -4.731 125 HG SER 19 HG SER 19 5.966 4.888 -5.831 126 H LYS 20 H LYS 20 5.292 0.497 -4.474 127 HA LYS 20 HA LYS 20 5.412 0.252 -7.416 128 1HB LYS 20 2HB LYS 20 7.091 -0.959 -6.125 129 2HB LYS 20 1HB LYS 20 5.824 -1.740 -5.176 130 1HG LYS 20 2HG LYS 20 5.440 -3.269 -6.776 131 2HG LYS 20 1HG LYS 20 5.372 -2.032 -8.031 132 1HD LYS 20 2HD LYS 20 7.293 -3.067 -8.745 133 2HD LYS 20 1HD LYS 20 8.028 -2.014 -7.535 134 1HE LYS 20 2HE LYS 20 8.334 -3.730 -6.019 135 2HE LYS 20 1HE LYS 20 6.958 -4.651 -6.625 136 1HZ LYS 20 3HZ LYS 20 9.148 -4.266 -8.492 137 2HZ LYS 20 2HZ LYS 20 9.486 -5.266 -7.161 138 3HZ LYS 20 1HZ LYS 20 8.196 -5.639 -8.203 139 H THR 21 H THR 21 3.267 -0.233 -4.681 140 HA THR 21 HA THR 21 1.356 -1.618 -6.504 141 HB THR 21 HB THR 21 0.371 -2.684 -4.604 142 HG1 THR 21 HG1 THR 21 1.704 -0.633 -3.283 143 1HG2 THR 21 2HG2 THR 21 3.069 -3.008 -5.265 144 2HG2 THR 21 1HG2 THR 21 3.048 -2.951 -3.502 145 3HG2 THR 21 3HG2 THR 21 2.070 -4.144 -4.358 146 H CYS 22 H CYS 22 1.929 1.158 -4.717 147 HA CYS 22 HA CYS 22 -0.654 2.304 -5.552 148 1HB CYS 22 2HB CYS 22 0.002 3.005 -2.756 149 2HB CYS 22 1HB CYS 22 -1.564 2.689 -3.494 150 H THR 23 H THR 23 -0.535 4.717 -4.324 151 HA THR 23 HA THR 23 2.147 5.778 -5.090 152 HB THR 23 HB THR 23 -0.493 7.235 -5.243 153 HG1 THR 23 HG1 THR 23 -0.565 5.664 -6.780 154 1HG2 THR 23 2HG2 THR 23 2.302 7.842 -6.235 155 2HG2 THR 23 1HG2 THR 23 0.875 8.741 -6.750 156 3HG2 THR 23 3HG2 THR 23 1.363 8.756 -5.055 157 H LYS 24 H LYS 24 -0.048 5.332 -2.643 158 HA LYS 24 HA LYS 24 1.499 7.001 -0.792 159 1HB LYS 24 2HB LYS 24 -1.369 7.532 -0.454 160 2HB LYS 24 1HB LYS 24 -0.014 8.657 -0.436 161 1HG LYS 24 2HG LYS 24 0.046 8.621 -2.911 162 2HG LYS 24 1HG LYS 24 -1.324 7.511 -2.923 163 1HD LYS 24 2HD LYS 24 -2.765 9.225 -2.721 164 2HD LYS 24 1HD LYS 24 -1.949 9.774 -1.256 165 1HE LYS 24 2HE LYS 24 -0.185 10.522 -3.250 166 2HE LYS 24 1HE LYS 24 -1.758 10.810 -3.993 167 1HZ LYS 24 2HZ LYS 24 -2.245 11.846 -1.649 168 2HZ LYS 24 1HZ LYS 24 -0.557 12.052 -1.634 169 3HZ LYS 24 3HZ LYS 24 -1.485 12.750 -2.871 170 HA PRO 25 HA PRO 25 0.090 4.019 2.184 171 1HB PRO 25 2HB PRO 25 -0.623 5.539 4.346 172 2HB PRO 25 1HB PRO 25 1.059 5.270 3.858 173 1HG PRO 25 2HG PRO 25 -0.614 7.720 3.556 174 2HG PRO 25 1HG PRO 25 1.147 7.571 3.685 175 1HD PRO 25 1HD PRO 25 -0.302 8.008 1.304 176 2HD PRO 25 2HD PRO 25 1.401 7.512 1.406 177 H CYS 26 H CYS 26 -1.648 3.147 1.237 178 HA CYS 26 HA CYS 26 -4.279 4.144 1.078 179 1HB CYS 26 2HB CYS 26 -3.054 1.391 1.305 180 2HB CYS 26 1HB CYS 26 -4.797 1.585 1.294 181 H SER 27 H SER 27 -5.819 2.285 2.674 182 HA SER 27 HA SER 27 -5.418 3.574 5.291 183 1HB SER 27 2HB SER 27 -7.485 1.491 4.540 184 2HB SER 27 1HB SER 27 -7.516 2.562 5.936 185 HG SER 27 HG SER 27 -8.058 4.209 4.683 186 H CYS 28 H CYS 28 -3.458 1.502 4.160 187 HA CYS 28 HA CYS 28 -3.398 -0.119 6.660 188 1HB CYS 28 2HB CYS 28 -2.849 -2.138 5.043 189 2HB CYS 28 1HB CYS 28 -4.520 -1.737 5.449 190 H CYS 29 H CYS 29 -1.715 0.972 3.718 191 HA CYS 29 HA CYS 29 0.744 -0.304 4.234 192 1HB CYS 29 2HB CYS 29 0.598 2.437 3.059 193 2HB CYS 29 1HB CYS 29 1.546 1.062 2.585 194 HA PRO 30 HA PRO 30 2.562 2.367 7.328 195 1HB PRO 30 2HB PRO 30 4.189 4.323 6.282 196 2HB PRO 30 1HB PRO 30 4.648 2.613 6.383 197 1HG PRO 30 2HG PRO 30 3.696 4.171 3.999 198 2HG PRO 30 1HG PRO 30 4.856 2.835 4.068 199 1HD PRO 30 1HD PRO 30 2.272 2.633 3.252 200 2HD PRO 30 2HD PRO 30 3.218 1.261 3.854 201 H LYS 31 HN LYS 31 2.530 4.561 8.425 202 HA LYS 31 HA LYS 31 0.853 6.621 7.130 203 1HB LYS 31 2HB LYS 31 -0.717 6.644 9.102 204 2HB LYS 31 1HB LYS 31 -0.855 5.198 8.100 205 1HG LYS 31 2HG LYS 31 0.531 3.933 9.655 206 2HG LYS 31 1HG LYS 31 0.817 5.381 10.622 207 1HD LYS 31 2HD LYS 31 -0.925 4.117 11.716 208 2HD LYS 31 1HD LYS 31 -1.682 5.529 10.977 209 1HE LYS 31 2HE LYS 31 -3.050 3.606 10.454 210 2HE LYS 31 1HE LYS 31 -2.222 4.093 8.975 211 1HZ LYS 31 2HZ LYS 31 -0.701 2.248 10.555 212 2HZ LYS 31 1HZ LYS 31 -2.194 1.605 10.061 213 3HZ LYS 31 3HZ LYS 31 -1.099 2.189 8.905 Start of MODEL 11 Raw file had 213 H/Q atoms Start of MODEL 11 1 1H SER 1 2H SER 1 -7.223 5.208 0.884 2 2H SER 1 1H SER 1 -8.741 5.972 0.870 3 3H SER 1 3H SER 1 -8.114 5.362 2.323 4 HA SER 1 HA SER 1 -9.008 3.377 1.962 5 1HB SER 1 2HB SER 1 -10.473 5.150 0.442 6 2HB SER 1 1HB SER 1 -10.049 3.917 -0.742 7 HG SER 1 HG SER 1 -11.253 2.514 0.291 8 HA PRO 2 HA PRO 2 -6.082 1.244 -0.422 9 1HB PRO 2 2HB PRO 2 -6.872 -1.253 0.410 10 2HB PRO 2 1HB PRO 2 -5.802 -0.157 1.287 11 1HG PRO 2 2HG PRO 2 -8.549 -0.883 1.953 12 2HG PRO 2 1HG PRO 2 -7.371 0.013 2.920 13 1HD PRO 2 1HD PRO 2 -9.603 1.043 1.394 14 2HD PRO 2 2HD PRO 2 -8.502 1.886 2.499 15 H CYS 3 H CYS 3 -5.810 0.269 -2.277 16 HA CYS 3 HA CYS 3 -7.992 0.418 -4.104 17 1HB CYS 3 2HB CYS 3 -6.314 -0.544 -5.727 18 2HB CYS 3 1HB CYS 3 -5.834 0.923 -4.916 19 H GLN 4 H GLN 4 -7.738 -1.671 -5.807 20 HA GLN 4 HA GLN 4 -9.331 -3.699 -4.401 21 1HB GLN 4 2HB GLN 4 -8.520 -4.061 -7.252 22 2HB GLN 4 1HB GLN 4 -10.081 -4.345 -6.481 23 1HG GLN 4 2HG GLN 4 -9.780 -1.636 -6.141 24 2HG GLN 4 1HG GLN 4 -9.018 -1.888 -7.712 25 1HE2 GLN 4 2HE2 GLN 4 -12.105 -3.198 -9.167 26 2HE2 GLN 4 1HE2 GLN 4 -10.446 -3.554 -9.141 27 H LYS 5 H LYS 5 -6.293 -3.470 -4.025 28 HA LYS 5 HA LYS 5 -5.794 -6.393 -4.240 29 1HB LYS 5 2HB LYS 5 -4.454 -4.279 -5.771 30 2HB LYS 5 1HB LYS 5 -3.344 -5.331 -4.893 31 1HG LYS 5 2HG LYS 5 -5.158 -7.127 -5.952 32 2HG LYS 5 1HG LYS 5 -5.015 -5.925 -7.235 33 1HD LYS 5 2HD LYS 5 -2.656 -7.259 -5.878 34 2HD LYS 5 1HD LYS 5 -3.328 -7.764 -7.429 35 1HE LYS 5 2HE LYS 5 -2.215 -6.130 -8.508 36 2HE LYS 5 1HE LYS 5 -2.875 -4.907 -7.422 37 1HZ LYS 5 2HZ LYS 5 -0.698 -6.666 -6.509 38 2HZ LYS 5 1HZ LYS 5 -0.342 -5.315 -7.475 39 3HZ LYS 5 3HZ LYS 5 -1.112 -5.107 -5.979 40 H CYS 6 H CYS 6 -6.054 -3.911 -2.314 41 HA CYS 6 HA CYS 6 -3.604 -4.387 -0.704 42 1HB CYS 6 2HB CYS 6 -5.228 -2.107 -1.439 43 2HB CYS 6 1HB CYS 6 -5.087 -2.216 0.306 44 H THR 7 H THR 7 -7.147 -4.422 -0.618 45 HA THR 7 HA THR 7 -7.537 -4.620 2.141 46 HB THR 7 HB THR 7 -9.054 -6.175 0.034 47 HG1 THR 7 HG1 THR 7 -9.542 -4.236 -0.587 48 1HG2 THR 7 2HG2 THR 7 -9.304 -5.962 2.901 49 2HG2 THR 7 1HG2 THR 7 -10.725 -5.269 2.120 50 3HG2 THR 7 3HG2 THR 7 -10.254 -6.934 1.778 51 H SER 8 H SER 8 -7.901 -7.603 0.300 52 HA SER 8 HA SER 8 -6.573 -8.989 2.546 53 1HB SER 8 2HB SER 8 -7.206 -11.050 1.190 54 2HB SER 8 1HB SER 8 -8.568 -10.080 1.744 55 HG SER 8 HG SER 8 -9.071 -9.973 -0.290 56 H GLY 9 H GLY 9 -5.186 -7.155 0.542 57 1HA GLY 9 2HA GLY 9 -3.031 -9.105 -0.080 58 2HA GLY 9 1HA GLY 9 -3.740 -8.270 -1.454 59 H CYS 10 H CYS 10 -3.211 -6.642 1.687 60 HA CYS 10 HA CYS 10 -1.799 -4.504 0.396 61 1HB CYS 10 2HB CYS 10 -2.837 -4.370 2.714 62 2HB CYS 10 1HB CYS 10 -1.443 -5.280 3.303 63 H LYS 11 H LYS 11 0.007 -4.988 -0.754 64 HA LYS 11 HA LYS 11 1.924 -6.958 0.370 65 1HB LYS 11 2HB LYS 11 1.234 -5.983 -2.311 66 2HB LYS 11 1HB LYS 11 2.970 -6.150 -2.043 67 1HG LYS 11 2HG LYS 11 2.749 -8.454 -1.436 68 2HG LYS 11 1HG LYS 11 0.992 -8.325 -1.333 69 1HD LYS 11 2HD LYS 11 0.812 -8.840 -3.513 70 2HD LYS 11 1HD LYS 11 1.808 -7.446 -3.933 71 1HE LYS 11 2HE LYS 11 2.826 -10.197 -3.163 72 2HE LYS 11 1HE LYS 11 2.846 -9.498 -4.782 73 1HZ LYS 11 3HZ LYS 11 4.040 -7.751 -2.882 74 2HZ LYS 11 2HZ LYS 11 4.802 -9.269 -2.871 75 3HZ LYS 11 1HZ LYS 11 4.689 -8.384 -4.315 76 H CYS 12 H CYS 12 1.552 -3.587 0.469 77 HA CYS 12 HA CYS 12 4.347 -2.941 0.187 78 1HB CYS 12 2HB CYS 12 2.333 -1.164 1.485 79 2HB CYS 12 1HB CYS 12 3.648 -0.777 0.420 80 H ALA 13 H ALA 13 5.773 -3.360 1.799 81 HA ALA 13 HA ALA 13 4.829 -3.712 4.572 82 1HB ALA 13 3HB ALA 13 7.343 -4.225 3.065 83 2HB ALA 13 2HB ALA 13 7.538 -3.790 4.763 84 3HB ALA 13 1HB ALA 13 6.569 -5.195 4.318 85 H THR 14 H THR 14 6.157 -1.318 2.500 86 HA THR 14 HA THR 14 5.913 0.733 4.566 87 HB THR 14 HB THR 14 8.496 1.166 3.402 88 HG1 THR 14 HG1 THR 14 9.404 -0.706 3.542 89 1HG2 THR 14 3HG2 THR 14 7.438 0.616 6.177 90 2HG2 THR 14 2HG2 THR 14 9.140 0.966 5.873 91 3HG2 THR 14 1HG2 THR 14 7.908 2.166 5.479 92 H LYS 15 H LYS 15 7.045 2.853 3.292 93 HA LYS 15 HA LYS 15 5.276 3.254 1.050 94 1HB LYS 15 2HB LYS 15 6.378 5.420 0.812 95 2HB LYS 15 1HB LYS 15 6.108 5.096 2.526 96 1HG LYS 15 2HG LYS 15 8.313 5.382 2.875 97 2HG LYS 15 1HG LYS 15 8.610 3.943 1.900 98 1HD LYS 15 2HD LYS 15 9.376 5.162 0.162 99 2HD LYS 15 1HD LYS 15 8.018 6.283 0.256 100 1HE LYS 15 2HE LYS 15 9.145 7.752 1.610 101 2HE LYS 15 1HE LYS 15 10.047 6.472 2.423 102 1HZ LYS 15 1HZ LYS 15 10.968 6.311 -0.097 103 2HZ LYS 15 3HZ LYS 15 10.718 7.982 0.059 104 3HZ LYS 15 2HZ LYS 15 11.730 7.169 1.156 105 H GLU 16 H GLU 16 8.548 2.082 1.363 106 HA GLU 16 HA GLU 16 9.496 2.582 -1.275 107 1HB GLU 16 2HB GLU 16 10.240 0.879 0.984 108 2HB GLU 16 1HB GLU 16 10.569 0.112 -0.571 109 1HG GLU 16 2HG GLU 16 11.354 2.839 -0.794 110 2HG GLU 16 1HG GLU 16 12.027 2.220 0.714 111 H GLU 17 H GLU 17 7.806 -0.279 0.044 112 HA GLU 17 HA GLU 17 7.559 -1.489 -2.605 113 1HB GLU 17 2HB GLU 17 6.002 -2.257 -0.137 114 2HB GLU 17 1HB GLU 17 6.477 -3.288 -1.486 115 1HG GLU 17 2HG GLU 17 8.778 -2.012 -0.232 116 2HG GLU 17 1HG GLU 17 7.857 -2.978 0.920 117 H CYS 18 H CYS 18 5.807 0.754 -0.693 118 HA CYS 18 HA CYS 18 3.147 0.372 -1.696 119 1HB CYS 18 2HB CYS 18 3.972 1.836 0.240 120 2HB CYS 18 1HB CYS 18 4.356 3.031 -0.985 121 H SER 19 H SER 19 5.962 1.934 -2.943 122 HA SER 19 HA SER 19 4.603 3.480 -4.995 123 1HB SER 19 2HB SER 19 7.289 3.120 -4.062 124 2HB SER 19 1HB SER 19 7.264 2.874 -5.805 125 HG SER 19 HG SER 19 6.398 4.884 -6.071 126 H LYS 20 H LYS 20 4.790 0.241 -4.617 127 HA LYS 20 HA LYS 20 5.215 -0.378 -7.467 128 1HB LYS 20 2HB LYS 20 6.499 -1.737 -5.981 129 2HB LYS 20 1HB LYS 20 5.105 -2.025 -4.941 130 1HG LYS 20 2HG LYS 20 4.589 -3.849 -6.140 131 2HG LYS 20 1HG LYS 20 4.391 -2.843 -7.576 132 1HD LYS 20 2HD LYS 20 6.435 -3.411 -8.411 133 2HD LYS 20 1HD LYS 20 7.195 -3.393 -6.819 134 1HE LYS 20 2HE LYS 20 7.220 -5.656 -7.052 135 2HE LYS 20 1HE LYS 20 5.524 -5.544 -6.582 136 1HZ LYS 20 2HZ LYS 20 6.159 -5.120 -9.397 137 2HZ LYS 20 1HZ LYS 20 6.292 -6.709 -8.810 138 3HZ LYS 20 3HZ LYS 20 4.816 -5.883 -8.689 139 H THR 21 H THR 21 2.769 -0.772 -4.881 140 HA THR 21 HA THR 21 0.869 -1.622 -7.005 141 HB THR 21 HB THR 21 1.078 -3.241 -5.186 142 HG1 THR 21 HG1 THR 21 -1.340 -1.861 -4.749 143 1HG2 THR 21 2HG2 THR 21 1.230 -0.854 -3.624 144 2HG2 THR 21 1HG2 THR 21 -0.140 -1.804 -3.048 145 3HG2 THR 21 3HG2 THR 21 1.469 -2.521 -3.098 146 H CYS 22 H CYS 22 1.645 0.925 -4.971 147 HA CYS 22 HA CYS 22 -0.740 2.397 -5.899 148 1HB CYS 22 2HB CYS 22 -0.347 2.990 -3.071 149 2HB CYS 22 1HB CYS 22 -1.834 2.625 -3.937 150 H THR 23 H THR 23 -0.523 4.718 -4.586 151 HA THR 23 HA THR 23 2.316 5.547 -4.965 152 HB THR 23 HB THR 23 -0.188 7.102 -5.630 153 HG1 THR 23 HG1 THR 23 0.563 5.314 -7.041 154 1HG2 THR 23 3HG2 THR 23 2.542 7.913 -5.137 155 2HG2 THR 23 2HG2 THR 23 2.094 8.263 -6.806 156 3HG2 THR 23 1HG2 THR 23 1.133 8.916 -5.480 157 H LYS 24 H LYS 24 -0.278 5.348 -2.891 158 HA LYS 24 HA LYS 24 1.068 7.123 -0.935 159 1HB LYS 24 2HB LYS 24 -1.388 7.745 -2.305 160 2HB LYS 24 1HB LYS 24 -1.724 7.513 -0.590 161 1HG LYS 24 2HG LYS 24 -0.997 9.640 -0.321 162 2HG LYS 24 1HG LYS 24 0.623 8.988 -0.570 163 1HD LYS 24 2HD LYS 24 -0.379 9.255 -3.153 164 2HD LYS 24 1HD LYS 24 -0.975 10.694 -2.324 165 1HE LYS 24 2HE LYS 24 1.366 11.084 -1.478 166 2HE LYS 24 1HE LYS 24 1.902 9.761 -2.514 167 1HZ LYS 24 3HZ LYS 24 0.647 11.096 -4.327 168 2HZ LYS 24 2HZ LYS 24 0.857 12.404 -3.264 169 3HZ LYS 24 1HZ LYS 24 2.209 11.569 -3.866 170 HA PRO 25 HA PRO 25 -0.272 4.140 2.075 171 1HB PRO 25 2HB PRO 25 -1.179 5.705 4.129 172 2HB PRO 25 1HB PRO 25 0.539 5.550 3.720 173 1HG PRO 25 2HG PRO 25 -1.308 7.838 3.229 174 2HG PRO 25 1HG PRO 25 0.451 7.841 3.438 175 1HD PRO 25 1HD PRO 25 -0.924 8.040 0.982 176 2HD PRO 25 2HD PRO 25 0.807 7.702 1.178 177 H CYS 26 H CYS 26 -1.965 3.169 0.991 178 HA CYS 26 HA CYS 26 -4.633 4.088 0.795 179 1HB CYS 26 2HB CYS 26 -3.338 1.367 0.992 180 2HB CYS 26 1HB CYS 26 -5.084 1.511 0.975 181 H SER 27 H SER 27 -6.199 2.261 2.349 182 HA SER 27 HA SER 27 -5.807 3.494 4.989 183 1HB SER 27 2HB SER 27 -7.840 1.415 4.134 184 2HB SER 27 1HB SER 27 -7.867 2.341 5.630 185 HG SER 27 HG SER 27 -9.142 3.473 4.274 186 H CYS 28 H CYS 28 -3.788 1.477 3.867 187 HA CYS 28 HA CYS 28 -3.717 -0.160 6.345 188 1HB CYS 28 2HB CYS 28 -3.185 -2.180 4.730 189 2HB CYS 28 1HB CYS 28 -4.854 -1.767 5.133 190 H CYS 29 H CYS 29 -2.036 0.964 3.409 191 HA CYS 29 HA CYS 29 0.406 -0.342 3.917 192 1HB CYS 29 2HB CYS 29 0.295 2.399 2.743 193 2HB CYS 29 1HB CYS 29 1.228 1.014 2.272 194 HA PRO 30 HA PRO 30 2.315 2.278 6.996 195 1HB PRO 30 2HB PRO 30 3.961 4.210 5.939 196 2HB PRO 30 1HB PRO 30 4.386 2.490 6.017 197 1HG PRO 30 2HG PRO 30 3.440 4.093 3.663 198 2HG PRO 30 1HG PRO 30 4.559 2.720 3.703 199 1HD PRO 30 1HD PRO 30 1.949 2.615 2.933 200 2HD PRO 30 2HD PRO 30 2.873 1.207 3.482 201 H LYS 31 HN LYS 31 2.378 4.441 8.119 202 HA LYS 31 HA LYS 31 -0.069 5.856 7.871 203 1HB LYS 31 2HB LYS 31 1.121 7.603 9.299 204 2HB LYS 31 1HB LYS 31 1.114 5.967 9.958 205 1HG LYS 31 2HG LYS 31 3.391 6.409 8.189 206 2HG LYS 31 1HG LYS 31 3.371 7.553 9.531 207 1HD LYS 31 2HD LYS 31 2.817 5.386 10.948 208 2HD LYS 31 1HD LYS 31 3.591 4.566 9.593 209 1HE LYS 31 2HE LYS 31 4.838 6.864 11.127 210 2HE LYS 31 1HE LYS 31 5.190 5.163 11.430 211 1HZ LYS 31 2HZ LYS 31 5.394 5.999 8.664 212 2HZ LYS 31 1HZ LYS 31 6.548 6.683 9.706 213 3HZ LYS 31 3HZ LYS 31 6.417 4.996 9.575 Start of MODEL 12 Raw file had 213 H/Q atoms Start of MODEL 12 1 1H SER 1 2H SER 1 6.264 4.962 -1.416 2 2H SER 1 1H SER 1 7.502 5.729 -2.290 3 3H SER 1 3H SER 1 6.587 4.502 -3.018 4 HA SER 1 HA SER 1 8.367 3.238 -2.477 5 1HB SER 1 2HB SER 1 8.800 5.442 -0.510 6 2HB SER 1 1HB SER 1 9.515 3.876 -0.137 7 HG SER 1 HG SER 1 10.128 4.111 -2.559 8 HA PRO 2 HA PRO 2 5.798 0.747 0.066 9 1HB PRO 2 2HB PRO 2 7.158 -1.565 -0.575 10 2HB PRO 2 1HB PRO 2 5.836 -0.841 -1.478 11 1HG PRO 2 2HG PRO 2 8.664 -0.937 -2.208 12 2HG PRO 2 1HG PRO 2 7.278 -0.479 -3.204 13 1HD PRO 2 1HD PRO 2 9.212 1.234 -1.969 14 2HD PRO 2 2HD PRO 2 7.836 1.656 -3.001 15 H CYS 3 H CYS 3 5.761 0.347 2.033 16 HA CYS 3 HA CYS 3 8.023 0.780 3.724 17 1HB CYS 3 2HB CYS 3 6.354 0.094 5.522 18 2HB CYS 3 1HB CYS 3 5.896 1.442 4.517 19 H GLN 4 H GLN 4 7.641 -1.118 5.738 20 HA GLN 4 HA GLN 4 9.273 -3.303 4.680 21 1HB GLN 4 2HB GLN 4 9.483 -3.981 6.979 22 2HB GLN 4 1HB GLN 4 9.624 -2.226 6.901 23 1HG GLN 4 2HG GLN 4 7.425 -1.901 7.729 24 2HG GLN 4 1HG GLN 4 6.981 -3.581 7.435 25 1HE2 GLN 4 2HE2 GLN 4 8.716 -4.791 10.363 26 2HE2 GLN 4 1HE2 GLN 4 8.296 -5.241 8.781 27 H LYS 5 H LYS 5 6.194 -2.996 4.213 28 HA LYS 5 HA LYS 5 5.639 -5.897 4.609 29 1HB LYS 5 2HB LYS 5 4.230 -3.607 5.799 30 2HB LYS 5 1HB LYS 5 3.172 -4.763 4.989 31 1HG LYS 5 2HG LYS 5 5.310 -5.826 6.794 32 2HG LYS 5 1HG LYS 5 3.875 -5.113 7.530 33 1HD LYS 5 2HD LYS 5 2.446 -6.617 6.176 34 2HD LYS 5 1HD LYS 5 3.893 -7.354 5.487 35 1HE LYS 5 2HE LYS 5 2.978 -7.416 8.370 36 2HE LYS 5 1HE LYS 5 3.222 -8.784 7.284 37 1HZ LYS 5 2HZ LYS 5 5.587 -8.231 7.209 38 2HZ LYS 5 1HZ LYS 5 5.332 -6.964 8.312 39 3HZ LYS 5 3HZ LYS 5 5.074 -8.570 8.793 40 H CYS 6 H CYS 6 5.983 -3.524 2.465 41 HA CYS 6 HA CYS 6 3.667 -4.268 0.752 42 1HB CYS 6 2HB CYS 6 5.304 -1.894 1.257 43 2HB CYS 6 1HB CYS 6 5.070 -2.222 -0.447 44 H THR 7 H THR 7 7.131 -4.557 1.063 45 HA THR 7 HA THR 7 7.954 -4.719 -1.582 46 HB THR 7 HB THR 7 8.842 -6.418 0.750 47 HG1 THR 7 HG1 THR 7 10.664 -4.851 0.440 48 1HG2 THR 7 2HG2 THR 7 9.396 -6.810 -1.980 49 2HG2 THR 7 1HG2 THR 7 10.824 -6.014 -1.319 50 3HG2 THR 7 3HG2 THR 7 10.250 -7.524 -0.612 51 H SER 8 H SER 8 7.973 -7.868 -0.159 52 HA SER 8 HA SER 8 6.563 -8.828 -2.574 53 1HB SER 8 2HB SER 8 7.065 -11.109 -1.463 54 2HB SER 8 1HB SER 8 8.447 -10.186 -2.044 55 HG SER 8 HG SER 8 8.818 -10.901 0.065 56 H GLY 9 H GLY 9 5.237 -7.213 -0.448 57 1HA GLY 9 2HA GLY 9 3.034 -9.152 0.042 58 2HA GLY 9 1HA GLY 9 3.764 -8.424 1.465 59 H CYS 10 H CYS 10 3.048 -6.804 -1.672 60 HA CYS 10 HA CYS 10 1.860 -4.561 -0.300 61 1HB CYS 10 2HB CYS 10 2.743 -4.468 -2.663 62 2HB CYS 10 1HB CYS 10 1.331 -5.398 -3.167 63 H LYS 11 H LYS 11 0.031 -4.772 0.874 64 HA LYS 11 HA LYS 11 -1.947 -6.829 0.047 65 1HB LYS 11 2HB LYS 11 -0.956 -6.074 2.522 66 2HB LYS 11 1HB LYS 11 -2.563 -5.347 2.486 67 1HG LYS 11 2HG LYS 11 -3.503 -7.553 1.791 68 2HG LYS 11 1HG LYS 11 -1.896 -8.259 1.965 69 1HD LYS 11 2HD LYS 11 -1.971 -7.259 4.370 70 2HD LYS 11 1HD LYS 11 -3.712 -7.159 4.102 71 1HE LYS 11 2HE LYS 11 -3.583 -9.625 3.398 72 2HE LYS 11 1HE LYS 11 -1.966 -9.625 4.101 73 1HZ LYS 11 2HZ LYS 11 -2.967 -8.794 6.181 74 2HZ LYS 11 1HZ LYS 11 -4.508 -8.979 5.489 75 3HZ LYS 11 3HZ LYS 11 -3.527 -10.338 5.745 76 H CYS 12 H CYS 12 -1.574 -3.451 -0.349 77 HA CYS 12 HA CYS 12 -4.379 -2.808 -0.099 78 1HB CYS 12 2HB CYS 12 -2.376 -1.118 -1.534 79 2HB CYS 12 1HB CYS 12 -3.694 -0.659 -0.503 80 H ALA 13 H ALA 13 -5.830 -3.273 -1.663 81 HA ALA 13 HA ALA 13 -4.903 -3.795 -4.432 82 1HB ALA 13 2HB ALA 13 -6.960 -4.861 -2.845 83 2HB ALA 13 1HB ALA 13 -7.790 -3.845 -4.024 84 3HB ALA 13 3HB ALA 13 -6.724 -5.140 -4.570 85 H THR 14 H THR 14 -6.371 -1.399 -2.454 86 HA THR 14 HA THR 14 -6.415 0.509 -4.697 87 HB THR 14 HB THR 14 -8.865 0.404 -2.960 88 HG1 THR 14 HG1 THR 14 -9.718 -1.182 -4.089 89 1HG2 THR 14 1HG2 THR 14 -7.963 1.657 -5.482 90 2HG2 THR 14 3HG2 THR 14 -9.627 1.073 -5.489 91 3HG2 THR 14 2HG2 THR 14 -9.109 2.245 -4.277 92 H LYS 15 H LYS 15 -7.232 2.752 -3.564 93 HA LYS 15 HA LYS 15 -5.297 3.294 -1.509 94 1HB LYS 15 2HB LYS 15 -6.627 5.462 -1.254 95 2HB LYS 15 1HB LYS 15 -6.008 5.134 -2.873 96 1HG LYS 15 2HG LYS 15 -8.516 3.850 -2.736 97 2HG LYS 15 1HG LYS 15 -8.749 5.440 -2.009 98 1HD LYS 15 2HD LYS 15 -7.090 5.663 -4.365 99 2HD LYS 15 1HD LYS 15 -8.596 4.835 -4.760 100 1HE LYS 15 2HE LYS 15 -9.918 6.650 -4.130 101 2HE LYS 15 1HE LYS 15 -8.678 7.311 -3.063 102 1HZ LYS 15 2HZ LYS 15 -7.488 7.315 -5.500 103 2HZ LYS 15 1HZ LYS 15 -9.091 7.740 -5.868 104 3HZ LYS 15 3HZ LYS 15 -8.206 8.661 -4.752 105 H GLU 16 H GLU 16 -8.711 2.412 -1.430 106 HA GLU 16 HA GLU 16 -9.277 3.046 1.277 107 1HB GLU 16 2HB GLU 16 -10.435 1.355 -0.804 108 2HB GLU 16 1HB GLU 16 -10.610 0.640 0.799 109 1HG GLU 16 2HG GLU 16 -11.177 3.369 1.150 110 2HG GLU 16 1HG GLU 16 -11.999 2.916 -0.343 111 H GLU 17 H GLU 17 -7.843 0.121 -0.157 112 HA GLU 17 HA GLU 17 -7.462 -1.181 2.418 113 1HB GLU 17 2HB GLU 17 -5.954 -1.806 -0.127 114 2HB GLU 17 1HB GLU 17 -6.385 -2.907 1.183 115 1HG GLU 17 2HG GLU 17 -8.846 -1.947 0.411 116 2HG GLU 17 1HG GLU 17 -7.983 -2.022 -1.125 117 H CYS 18 H CYS 18 -5.740 1.124 0.503 118 HA CYS 18 HA CYS 18 -3.088 0.725 1.508 119 1HB CYS 18 2HB CYS 18 -3.943 2.154 -0.459 120 2HB CYS 18 1HB CYS 18 -4.231 3.387 0.753 121 H SER 19 H SER 19 -5.887 2.354 2.733 122 HA SER 19 HA SER 19 -4.480 3.916 4.741 123 1HB SER 19 2HB SER 19 -7.131 3.727 3.790 124 2HB SER 19 1HB SER 19 -7.202 3.287 5.494 125 HG SER 19 HG SER 19 -5.747 5.248 5.700 126 H LYS 20 H LYS 20 -4.800 0.655 4.417 127 HA LYS 20 HA LYS 20 -5.196 0.104 7.274 128 1HB LYS 20 2HB LYS 20 -6.481 -1.250 5.759 129 2HB LYS 20 1HB LYS 20 -5.045 -1.632 4.807 130 1HG LYS 20 2HG LYS 20 -4.058 -2.759 6.771 131 2HG LYS 20 1HG LYS 20 -5.527 -2.421 7.687 132 1HD LYS 20 2HD LYS 20 -6.106 -3.674 5.117 133 2HD LYS 20 1HD LYS 20 -5.063 -4.681 6.122 134 1HE LYS 20 2HE LYS 20 -6.671 -4.965 7.746 135 2HE LYS 20 1HE LYS 20 -7.398 -3.386 7.452 136 1HZ LYS 20 3HZ LYS 20 -7.913 -4.564 5.145 137 2HZ LYS 20 2HZ LYS 20 -7.898 -5.938 6.144 138 3HZ LYS 20 1HZ LYS 20 -8.965 -4.657 6.473 139 H THR 21 H THR 21 -2.729 -0.359 4.708 140 HA THR 21 HA THR 21 -0.861 -1.154 6.887 141 HB THR 21 HB THR 21 -0.738 -2.936 5.418 142 HG1 THR 21 HG1 THR 21 1.030 -1.102 4.184 143 1HG2 THR 21 2HG2 THR 21 -1.127 -0.923 3.188 144 2HG2 THR 21 1HG2 THR 21 -0.901 -2.655 2.946 145 3HG2 THR 21 3HG2 THR 21 -2.328 -2.063 3.795 146 H CYS 22 H CYS 22 -1.598 1.326 4.783 147 HA CYS 22 HA CYS 22 0.855 2.755 5.599 148 1HB CYS 22 2HB CYS 22 0.343 3.265 2.760 149 2HB CYS 22 1HB CYS 22 1.868 2.973 3.585 150 H THR 23 H THR 23 0.655 5.050 4.269 151 HA THR 23 HA THR 23 -2.137 5.975 4.767 152 HB THR 23 HB THR 23 0.251 7.782 4.889 153 HG1 THR 23 HG1 THR 23 0.876 6.329 6.352 154 1HG2 THR 23 2HG2 THR 23 -2.555 8.005 5.345 155 2HG2 THR 23 1HG2 THR 23 -1.742 8.237 6.892 156 3HG2 THR 23 3HG2 THR 23 -1.326 9.258 5.515 157 H LYS 24 H LYS 24 0.279 5.538 2.529 158 HA LYS 24 HA LYS 24 -1.202 7.048 0.471 159 1HB LYS 24 2HB LYS 24 1.551 7.700 1.460 160 2HB LYS 24 1HB LYS 24 1.228 7.870 -0.263 161 1HG LYS 24 2HG LYS 24 -0.985 9.007 1.111 162 2HG LYS 24 1HG LYS 24 0.477 9.631 1.877 163 1HD LYS 24 2HD LYS 24 1.275 10.576 -0.126 164 2HD LYS 24 1HD LYS 24 0.225 9.570 -1.125 165 1HE LYS 24 2HE LYS 24 -0.554 11.925 0.602 166 2HE LYS 24 1HE LYS 24 -0.777 11.733 -1.137 167 1HZ LYS 24 1HZ LYS 24 -2.148 9.672 -0.401 168 2HZ LYS 24 3HZ LYS 24 -2.264 10.499 1.074 169 3HZ LYS 24 2HZ LYS 24 -2.848 11.219 -0.349 170 HA PRO 25 HA PRO 25 0.147 3.714 -2.120 171 1HB PRO 25 2HB PRO 25 0.593 5.014 -4.492 172 2HB PRO 25 1HB PRO 25 -1.026 4.667 -3.860 173 1HG PRO 25 2HG PRO 25 0.452 7.263 -3.921 174 2HG PRO 25 1HG PRO 25 -1.294 6.965 -3.969 175 1HD PRO 25 1HD PRO 25 0.130 7.806 -1.706 176 2HD PRO 25 2HD PRO 25 -1.484 7.067 -1.678 177 H CYS 26 H CYS 26 1.985 3.063 -1.239 178 HA CYS 26 HA CYS 26 4.534 4.245 -1.308 179 1HB CYS 26 2HB CYS 26 3.558 1.374 -1.320 180 2HB CYS 26 1HB CYS 26 5.267 1.770 -1.288 181 H SER 27 H SER 27 6.103 2.322 -2.838 182 HA SER 27 HA SER 27 5.578 3.431 -5.504 183 1HB SER 27 2HB SER 27 7.690 2.647 -6.111 184 2HB SER 27 1HB SER 27 7.902 2.918 -4.383 185 HG SER 27 HG SER 27 8.557 0.794 -5.327 186 H CYS 28 H CYS 28 3.770 1.265 -4.073 187 HA CYS 28 HA CYS 28 3.606 -0.407 -6.556 188 1HB CYS 28 2HB CYS 28 3.165 -2.380 -4.886 189 2HB CYS 28 1HB CYS 28 4.821 -1.915 -5.284 190 H CYS 29 H CYS 29 1.940 0.858 -3.686 191 HA CYS 29 HA CYS 29 -0.439 -0.607 -4.010 192 1HB CYS 29 2HB CYS 29 -0.413 2.228 -3.075 193 2HB CYS 29 1HB CYS 29 -1.301 0.862 -2.476 194 HA PRO 30 HA PRO 30 -2.575 1.665 -7.221 195 1HB PRO 30 2HB PRO 30 -4.183 3.709 -6.332 196 2HB PRO 30 1HB PRO 30 -4.599 1.992 -6.175 197 1HG PRO 30 2HG PRO 30 -3.578 3.882 -4.086 198 2HG PRO 30 1HG PRO 30 -4.656 2.489 -3.903 199 1HD PRO 30 1HD PRO 30 -1.992 2.555 -3.275 200 2HD PRO 30 2HD PRO 30 -2.918 1.068 -3.543 201 H LYS 31 HN LYS 31 -2.705 3.685 -8.592 202 HA LYS 31 HA LYS 31 -0.236 5.200 -8.382 203 1HB LYS 31 2HB LYS 31 -1.564 4.493 -10.516 204 2HB LYS 31 1HB LYS 31 -2.520 5.941 -10.199 205 1HG LYS 31 2HG LYS 31 -0.736 7.373 -10.592 206 2HG LYS 31 1HG LYS 31 0.468 6.157 -10.164 207 1HD LYS 31 2HD LYS 31 0.390 5.145 -12.247 208 2HD LYS 31 1HD LYS 31 -1.267 5.664 -12.554 209 1HE LYS 31 2HE LYS 31 1.033 7.621 -12.392 210 2HE LYS 31 1HE LYS 31 0.549 6.856 -13.906 211 1HZ LYS 31 2HZ LYS 31 -1.804 7.685 -13.058 212 2HZ LYS 31 1HZ LYS 31 -0.835 8.864 -12.311 213 3HZ LYS 31 3HZ LYS 31 -0.780 8.665 -13.994 Start of MODEL 13 Raw file had 213 H/Q atoms Start of MODEL 13 1 1H SER 1 1H SER 1 6.923 5.110 -2.588 2 2H SER 1 3H SER 1 7.639 6.065 -1.384 3 3H SER 1 2H SER 1 8.422 5.855 -2.878 4 HA SER 1 HA SER 1 8.797 3.537 -2.440 5 1HB SER 1 2HB SER 1 9.510 5.082 0.065 6 2HB SER 1 1HB SER 1 10.408 3.766 -0.688 7 HG SER 1 HG SER 1 10.325 5.382 -2.586 8 HA PRO 2 HA PRO 2 5.727 1.737 0.081 9 1HB PRO 2 2HB PRO 2 6.485 -0.839 -0.480 10 2HB PRO 2 1HB PRO 2 5.443 0.177 -1.477 11 1HG PRO 2 2HG PRO 2 8.190 -0.652 -2.028 12 2HG PRO 2 1HG PRO 2 7.028 0.134 -3.104 13 1HD PRO 2 1HD PRO 2 9.255 1.318 -1.698 14 2HD PRO 2 2HD PRO 2 8.154 2.041 -2.885 15 H CYS 3 H CYS 3 5.442 0.925 2.034 16 HA CYS 3 HA CYS 3 7.588 1.283 3.855 17 1HB CYS 3 2HB CYS 3 5.950 0.338 5.537 18 2HB CYS 3 1HB CYS 3 5.419 1.734 4.639 19 H GLN 4 H GLN 4 7.467 -0.664 5.710 20 HA GLN 4 HA GLN 4 9.182 -2.689 4.506 21 1HB GLN 4 2HB GLN 4 9.802 -1.732 6.631 22 2HB GLN 4 1HB GLN 4 8.246 -2.168 7.336 23 1HG GLN 4 2HG GLN 4 8.781 -4.404 7.481 24 2HG GLN 4 1HG GLN 4 9.926 -4.324 6.143 25 1HE2 GLN 4 2HE2 GLN 4 11.526 -4.293 9.700 26 2HE2 GLN 4 1HE2 GLN 4 10.121 -5.105 9.205 27 H LYS 5 H LYS 5 6.126 -2.688 4.040 28 HA LYS 5 HA LYS 5 5.833 -5.614 4.429 29 1HB LYS 5 2HB LYS 5 4.346 -3.532 5.886 30 2HB LYS 5 1HB LYS 5 3.343 -4.781 5.146 31 1HG LYS 5 2HG LYS 5 5.602 -6.059 6.350 32 2HG LYS 5 1HG LYS 5 4.899 -4.965 7.541 33 1HD LYS 5 2HD LYS 5 2.771 -6.315 6.166 34 2HD LYS 5 1HD LYS 5 3.931 -7.516 6.736 35 1HE LYS 5 2HE LYS 5 3.771 -6.719 8.996 36 2HE LYS 5 1HE LYS 5 2.849 -5.301 8.494 37 1HZ LYS 5 2HZ LYS 5 1.493 -7.505 7.520 38 2HZ LYS 5 1HZ LYS 5 1.918 -7.896 9.117 39 3HZ LYS 5 3HZ LYS 5 1.024 -6.491 8.800 40 H CYS 6 H CYS 6 5.850 -3.248 2.377 41 HA CYS 6 HA CYS 6 3.353 -3.923 0.910 42 1HB CYS 6 2HB CYS 6 4.908 -1.541 1.411 43 2HB CYS 6 1HB CYS 6 4.768 -1.792 -0.320 44 H THR 7 H THR 7 6.876 -4.020 0.725 45 HA THR 7 HA THR 7 7.252 -4.325 -2.022 46 HB THR 7 HB THR 7 8.660 -5.750 0.237 47 HG1 THR 7 HG1 THR 7 10.166 -3.991 -1.005 48 1HG2 THR 7 2HG2 THR 7 9.275 -5.634 -2.722 49 2HG2 THR 7 1HG2 THR 7 10.487 -6.052 -1.510 50 3HG2 THR 7 3HG2 THR 7 9.061 -7.069 -1.718 51 H SER 8 H SER 8 7.664 -7.322 -0.287 52 HA SER 8 HA SER 8 6.055 -8.622 -2.399 53 1HB SER 8 2HB SER 8 7.242 -10.519 -1.917 54 2HB SER 8 1HB SER 8 8.346 -9.411 -1.111 55 HG SER 8 HG SER 8 6.938 -9.738 0.780 56 H GLY 9 H GLY 9 4.838 -6.822 -0.400 57 1HA GLY 9 2HA GLY 9 2.844 -8.780 0.619 58 2HA GLY 9 1HA GLY 9 3.636 -7.760 1.814 59 H CYS 10 H CYS 10 3.032 -6.314 -1.311 60 HA CYS 10 HA CYS 10 1.504 -4.197 -0.208 61 1HB CYS 10 2HB CYS 10 2.521 -4.256 -2.547 62 2HB CYS 10 1HB CYS 10 1.125 -5.223 -3.031 63 H LYS 11 H LYS 11 -0.270 -4.645 1.009 64 HA LYS 11 HA LYS 11 -2.149 -6.737 0.034 65 1HB LYS 11 2HB LYS 11 -1.205 -6.152 2.563 66 2HB LYS 11 1HB LYS 11 -2.823 -5.450 2.573 67 1HG LYS 11 2HG LYS 11 -3.809 -7.555 1.889 68 2HG LYS 11 1HG LYS 11 -2.215 -8.275 1.661 69 1HD LYS 11 2HD LYS 11 -2.649 -7.107 4.334 70 2HD LYS 11 1HD LYS 11 -3.689 -8.482 3.963 71 1HE LYS 11 2HE LYS 11 -0.795 -8.713 3.267 72 2HE LYS 11 1HE LYS 11 -1.237 -8.821 4.971 73 1HZ LYS 11 2HZ LYS 11 -2.973 -10.343 3.279 74 2HZ LYS 11 1HZ LYS 11 -1.355 -10.848 3.161 75 3HZ LYS 11 3HZ LYS 11 -2.125 -10.822 4.671 76 H CYS 12 H CYS 12 -1.891 -3.400 -0.318 77 HA CYS 12 HA CYS 12 -4.649 -2.719 0.125 78 1HB CYS 12 2HB CYS 12 -2.742 -1.161 -1.597 79 2HB CYS 12 1HB CYS 12 -3.997 -0.607 -0.527 80 H ALA 13 H ALA 13 -6.242 -3.364 -1.226 81 HA ALA 13 HA ALA 13 -5.620 -4.147 -4.004 82 1HB ALA 13 2HB ALA 13 -7.394 -5.187 -2.288 83 2HB ALA 13 1HB ALA 13 -8.431 -3.947 -2.994 84 3HB ALA 13 3HB ALA 13 -7.698 -5.175 -4.025 85 H THR 14 H THR 14 -6.864 -1.497 -2.188 86 HA THR 14 HA THR 14 -6.910 0.206 -4.578 87 HB THR 14 HB THR 14 -9.168 0.774 -4.559 88 HG1 THR 14 HG1 THR 14 -10.206 1.051 -2.756 89 1HG2 THR 14 3HG2 THR 14 -8.944 -1.614 -5.167 90 2HG2 THR 14 2HG2 THR 14 -9.192 -2.058 -3.479 91 3HG2 THR 14 1HG2 THR 14 -10.492 -1.287 -4.389 92 H LYS 15 H LYS 15 -7.767 2.541 -3.581 93 HA LYS 15 HA LYS 15 -5.770 3.245 -1.651 94 1HB LYS 15 2HB LYS 15 -8.269 4.885 -1.975 95 2HB LYS 15 1HB LYS 15 -6.599 5.422 -1.796 96 1HG LYS 15 2HG LYS 15 -6.187 4.295 -4.081 97 2HG LYS 15 1HG LYS 15 -7.943 4.278 -4.243 98 1HD LYS 15 2HD LYS 15 -7.216 6.304 -5.279 99 2HD LYS 15 1HD LYS 15 -7.882 6.775 -3.716 100 1HE LYS 15 2HE LYS 15 -5.914 7.696 -3.149 101 2HE LYS 15 1HE LYS 15 -5.125 6.130 -3.337 102 1HZ LYS 15 1HZ LYS 15 -5.197 6.688 -5.825 103 2HZ LYS 15 3HZ LYS 15 -5.450 8.287 -5.321 104 3HZ LYS 15 2HZ LYS 15 -4.037 7.467 -4.858 105 H GLU 16 H GLU 16 -9.153 2.281 -1.338 106 HA GLU 16 HA GLU 16 -9.564 3.043 1.369 107 1HB GLU 16 2HB GLU 16 -10.741 1.026 -0.478 108 2HB GLU 16 1HB GLU 16 -11.008 0.767 1.247 109 1HG GLU 16 2HG GLU 16 -11.450 3.501 0.894 110 2HG GLU 16 1HG GLU 16 -12.193 2.758 -0.522 111 H GLU 17 H GLU 17 -8.374 -0.067 0.043 112 HA GLU 17 HA GLU 17 -7.745 -1.162 2.639 113 1HB GLU 17 2HB GLU 17 -6.364 -1.920 0.059 114 2HB GLU 17 1HB GLU 17 -6.705 -2.942 1.456 115 1HG GLU 17 2HG GLU 17 -9.221 -2.193 0.846 116 2HG GLU 17 1HG GLU 17 -8.502 -2.107 -0.762 117 H CYS 18 H CYS 18 -6.167 1.021 0.462 118 HA CYS 18 HA CYS 18 -3.467 0.763 1.375 119 1HB CYS 18 2HB CYS 18 -4.357 2.040 -0.651 120 2HB CYS 18 1HB CYS 18 -4.751 3.328 0.476 121 H SER 19 H SER 19 -6.227 2.573 2.527 122 HA SER 19 HA SER 19 -4.769 4.212 4.404 123 1HB SER 19 2HB SER 19 -7.207 4.503 3.571 124 2HB SER 19 1HB SER 19 -7.626 3.313 4.799 125 HG SER 19 HG SER 19 -6.049 5.583 5.386 126 H LYS 20 H LYS 20 -5.396 0.919 4.292 127 HA LYS 20 HA LYS 20 -5.613 0.404 7.130 128 1HB LYS 20 2HB LYS 20 -6.612 -0.961 5.262 129 2HB LYS 20 1HB LYS 20 -4.974 -1.480 4.857 130 1HG LYS 20 2HG LYS 20 -5.283 -1.778 7.658 131 2HG LYS 20 1HG LYS 20 -6.705 -2.489 6.894 132 1HD LYS 20 2HD LYS 20 -4.161 -3.125 5.548 133 2HD LYS 20 1HD LYS 20 -4.302 -3.782 7.179 134 1HE LYS 20 2HE LYS 20 -6.772 -4.362 6.219 135 2HE LYS 20 1HE LYS 20 -5.830 -4.458 4.732 136 1HZ LYS 20 1HZ LYS 20 -5.147 -5.860 7.257 137 2HZ LYS 20 3HZ LYS 20 -5.934 -6.578 5.937 138 3HZ LYS 20 2HZ LYS 20 -4.342 -6.009 5.768 139 H THR 21 H THR 21 -3.115 -0.481 4.683 140 HA THR 21 HA THR 21 -1.196 -0.854 6.891 141 HB THR 21 HB THR 21 -1.288 -2.592 5.157 142 HG1 THR 21 HG1 THR 21 0.790 -2.789 5.310 143 1HG2 THR 21 3HG2 THR 21 -1.445 -0.308 3.449 144 2HG2 THR 21 2HG2 THR 21 -0.007 -1.225 3.001 145 3HG2 THR 21 1HG2 THR 21 -1.587 -2.009 3.007 146 H CYS 22 H CYS 22 -2.021 1.485 4.641 147 HA CYS 22 HA CYS 22 0.245 3.160 5.519 148 1HB CYS 22 2HB CYS 22 -0.095 3.549 2.660 149 2HB CYS 22 1HB CYS 22 1.381 3.264 3.573 150 H THR 23 H THR 23 -0.103 5.317 3.912 151 HA THR 23 HA THR 23 -2.989 6.011 4.204 152 HB THR 23 HB THR 23 -0.656 7.850 4.726 153 HG1 THR 23 HG1 THR 23 -2.172 6.178 6.390 154 1HG2 THR 23 2HG2 THR 23 -3.618 8.122 4.705 155 2HG2 THR 23 1HG2 THR 23 -2.757 8.955 6.001 156 3HG2 THR 23 3HG2 THR 23 -2.376 9.312 4.317 157 H LYS 24 H LYS 24 -0.360 5.779 2.201 158 HA LYS 24 HA LYS 24 -1.712 7.358 0.094 159 1HB LYS 24 2HB LYS 24 1.173 7.725 -0.046 160 2HB LYS 24 1HB LYS 24 -0.103 8.940 -0.072 161 1HG LYS 24 2HG LYS 24 -0.167 9.066 2.313 162 2HG LYS 24 1HG LYS 24 0.802 7.603 2.487 163 1HD LYS 24 2HD LYS 24 1.988 9.871 0.950 164 2HD LYS 24 1HD LYS 24 1.897 10.028 2.705 165 1HE LYS 24 2HE LYS 24 2.955 7.483 1.512 166 2HE LYS 24 1HE LYS 24 4.006 8.897 1.608 167 1HZ LYS 24 1HZ LYS 24 3.410 9.033 4.000 168 2HZ LYS 24 3HZ LYS 24 2.607 7.547 3.849 169 3HZ LYS 24 2HZ LYS 24 4.284 7.635 3.588 170 HA PRO 25 HA PRO 25 -0.192 4.203 -2.638 171 1HB PRO 25 2HB PRO 25 0.675 5.643 -4.800 172 2HB PRO 25 1HB PRO 25 -1.039 5.434 -4.401 173 1HG PRO 25 2HG PRO 25 0.680 7.848 -4.082 174 2HG PRO 25 1HG PRO 25 -1.076 7.739 -4.296 175 1HD PRO 25 1HD PRO 25 0.278 8.200 -1.853 176 2HD PRO 25 2HD PRO 25 -1.438 7.779 -2.033 177 H CYS 26 H CYS 26 1.517 3.383 -1.486 178 HA CYS 26 HA CYS 26 4.148 4.423 -1.338 179 1HB CYS 26 2HB CYS 26 2.949 1.652 -1.299 180 2HB CYS 26 1HB CYS 26 4.688 1.850 -1.312 181 H SER 27 H SER 27 5.759 2.473 -2.712 182 HA SER 27 HA SER 27 5.382 3.469 -5.457 183 1HB SER 27 2HB SER 27 7.660 3.189 -4.342 184 2HB SER 27 1HB SER 27 7.437 1.451 -4.524 185 HG SER 27 HG SER 27 7.689 1.632 -6.629 186 H CYS 28 H CYS 28 3.416 1.479 -4.152 187 HA CYS 28 HA CYS 28 3.427 -0.366 -6.485 188 1HB CYS 28 2HB CYS 28 2.981 -2.272 -4.727 189 2HB CYS 28 1HB CYS 28 4.634 -1.800 -5.128 190 H CYS 29 H CYS 29 1.664 0.928 -3.674 191 HA CYS 29 HA CYS 29 -0.715 -0.538 -4.051 192 1HB CYS 29 2HB CYS 29 -0.757 2.318 -3.201 193 2HB CYS 29 1HB CYS 29 -1.602 0.942 -2.561 194 HA PRO 30 HA PRO 30 -2.659 1.671 -7.427 195 1HB PRO 30 2HB PRO 30 -4.439 3.591 -6.579 196 2HB PRO 30 1HB PRO 30 -4.776 1.850 -6.525 197 1HG PRO 30 2HG PRO 30 -3.976 3.688 -4.290 198 2HG PRO 30 1HG PRO 30 -5.033 2.269 -4.243 199 1HD PRO 30 1HD PRO 30 -2.454 2.337 -3.389 200 2HD PRO 30 2HD PRO 30 -3.290 0.849 -3.865 201 H LYS 31 HN LYS 31 -2.603 3.666 -8.781 202 HA LYS 31 HA LYS 31 -0.367 5.399 -8.004 203 1HB LYS 31 2HB LYS 31 -0.549 6.303 -10.255 204 2HB LYS 31 1HB LYS 31 -0.662 4.545 -10.341 205 1HG LYS 31 2HG LYS 31 -3.230 4.928 -10.165 206 2HG LYS 31 1HG LYS 31 -2.856 6.588 -10.630 207 1HD LYS 31 2HD LYS 31 -2.167 5.990 -12.748 208 2HD LYS 31 1HD LYS 31 -1.625 4.391 -12.235 209 1HE LYS 31 2HE LYS 31 -4.440 4.545 -11.782 210 2HE LYS 31 1HE LYS 31 -4.125 5.111 -13.422 211 1HZ LYS 31 2HZ LYS 31 -2.499 2.954 -13.170 212 2HZ LYS 31 1HZ LYS 31 -3.892 2.472 -12.327 213 3HZ LYS 31 3HZ LYS 31 -4.011 2.965 -13.945 Start of MODEL 14 Raw file had 213 H/Q atoms Start of MODEL 14 1 1H SER 1 2H SER 1 -6.210 7.016 1.530 2 2H SER 1 1H SER 1 -6.795 7.821 0.153 3 3H SER 1 3H SER 1 -7.629 7.945 1.625 4 HA SER 1 HA SER 1 -8.201 5.605 1.564 5 1HB SER 1 2HB SER 1 -9.886 5.821 -0.027 6 2HB SER 1 1HB SER 1 -9.438 7.509 0.198 7 HG SER 1 HG SER 1 -8.676 7.547 -1.763 8 HA PRO 2 HA PRO 2 -5.318 3.152 -0.597 9 1HB PRO 2 2HB PRO 2 -6.470 0.784 0.181 10 2HB PRO 2 1HB PRO 2 -5.303 1.723 1.113 11 1HG PRO 2 2HG PRO 2 -8.170 1.382 1.609 12 2HG PRO 2 1HG PRO 2 -6.924 2.037 2.678 13 1HD PRO 2 1HD PRO 2 -8.890 3.477 1.184 14 2HD PRO 2 2HD PRO 2 -7.624 4.100 2.255 15 H CYS 3 H CYS 3 -5.117 1.952 -2.416 16 HA CYS 3 HA CYS 3 -7.086 2.463 -4.384 17 1HB CYS 3 2HB CYS 3 -5.679 0.963 -5.836 18 2HB CYS 3 1HB CYS 3 -4.844 2.305 -5.099 19 H GLN 4 H GLN 4 -7.404 0.334 -5.937 20 HA GLN 4 HA GLN 4 -9.583 -1.052 -4.593 21 1HB GLN 4 2HB GLN 4 -9.873 -2.165 -6.793 22 2HB GLN 4 1HB GLN 4 -9.793 -0.407 -6.917 23 1HG GLN 4 2HG GLN 4 -7.148 -1.091 -7.119 24 2HG GLN 4 1HG GLN 4 -7.926 -2.449 -7.932 25 1HE2 GLN 4 2HE2 GLN 4 -9.658 0.260 -10.039 26 2HE2 GLN 4 1HE2 GLN 4 -10.255 -0.666 -8.747 27 H LYS 5 H LYS 5 -6.455 -1.667 -4.243 28 HA LYS 5 HA LYS 5 -6.926 -4.607 -4.043 29 1HB LYS 5 2HB LYS 5 -4.785 -3.132 -5.462 30 2HB LYS 5 1HB LYS 5 -4.256 -4.509 -4.492 31 1HG LYS 5 2HG LYS 5 -5.384 -6.040 -5.792 32 2HG LYS 5 1HG LYS 5 -6.657 -4.895 -6.218 33 1HD LYS 5 2HD LYS 5 -5.249 -3.789 -7.813 34 2HD LYS 5 1HD LYS 5 -3.820 -4.656 -7.246 35 1HE LYS 5 2HE LYS 5 -5.105 -6.803 -7.902 36 2HE LYS 5 1HE LYS 5 -6.164 -5.728 -8.815 37 1HZ LYS 5 1HZ LYS 5 -3.351 -5.242 -9.215 38 2HZ LYS 5 3HZ LYS 5 -3.862 -6.772 -9.739 39 3HZ LYS 5 2HZ LYS 5 -4.605 -5.373 -10.353 40 H CYS 6 H CYS 6 -6.429 -1.883 -2.390 41 HA CYS 6 HA CYS 6 -4.525 -3.020 -0.421 42 1HB CYS 6 2HB CYS 6 -5.277 -0.379 -1.420 43 2HB CYS 6 1HB CYS 6 -5.225 -0.438 0.329 44 H THR 7 H THR 7 -7.880 -2.214 -0.935 45 HA THR 7 HA THR 7 -8.778 -1.800 1.671 46 HB THR 7 HB THR 7 -10.102 -3.316 -0.577 47 HG1 THR 7 HG1 THR 7 -11.182 -1.377 -0.847 48 1HG2 THR 7 3HG2 THR 7 -11.012 -2.709 2.203 49 2HG2 THR 7 2HG2 THR 7 -12.190 -2.581 0.898 50 3HG2 THR 7 1HG2 THR 7 -11.360 -4.110 1.190 51 H SER 8 H SER 8 -9.779 -4.909 0.512 52 HA SER 8 HA SER 8 -8.824 -6.032 3.075 53 1HB SER 8 2HB SER 8 -9.942 -8.143 1.786 54 2HB SER 8 1HB SER 8 -10.883 -7.002 2.741 55 HG SER 8 HG SER 8 -11.648 -7.382 0.550 56 H GLY 9 H GLY 9 -6.982 -5.125 0.913 57 1HA GLY 9 2HA GLY 9 -5.502 -7.697 0.706 58 2HA GLY 9 1HA GLY 9 -5.912 -6.906 -0.809 59 H CYS 10 H CYS 10 -4.840 -5.272 2.217 60 HA CYS 10 HA CYS 10 -2.925 -3.703 0.732 61 1HB CYS 10 2HB CYS 10 -3.844 -3.054 2.999 62 2HB CYS 10 1HB CYS 10 -2.812 -4.300 3.704 63 H LYS 11 H LYS 11 -1.279 -4.712 -0.309 64 HA LYS 11 HA LYS 11 -0.078 -7.121 0.931 65 1HB LYS 11 2HB LYS 11 -0.748 -6.958 -1.536 66 2HB LYS 11 1HB LYS 11 0.671 -5.929 -1.737 67 1HG LYS 11 2HG LYS 11 1.746 -7.906 -2.097 68 2HG LYS 11 1HG LYS 11 1.749 -8.003 -0.336 69 1HD LYS 11 2HD LYS 11 0.716 -10.004 -0.705 70 2HD LYS 11 1HD LYS 11 -0.723 -8.999 -0.876 71 1HE LYS 11 2HE LYS 11 0.715 -9.029 -3.369 72 2HE LYS 11 1HE LYS 11 0.440 -10.687 -2.834 73 1HZ LYS 11 3HZ LYS 11 -1.924 -9.532 -2.309 74 2HZ LYS 11 2HZ LYS 11 -1.455 -8.692 -3.710 75 3HZ LYS 11 1HZ LYS 11 -1.571 -10.387 -3.731 76 H CYS 12 H CYS 12 0.625 -3.763 0.853 77 HA CYS 12 HA CYS 12 3.492 -4.038 0.805 78 1HB CYS 12 2HB CYS 12 2.047 -1.664 1.908 79 2HB CYS 12 1HB CYS 12 3.492 -1.753 0.949 80 H ALA 13 H ALA 13 4.593 -4.830 2.524 81 HA ALA 13 HA ALA 13 3.399 -4.685 5.234 82 1HB ALA 13 1HB ALA 13 5.986 -5.953 4.262 83 2HB ALA 13 3HB ALA 13 5.340 -6.082 5.898 84 3HB ALA 13 2HB ALA 13 4.468 -6.806 4.547 85 H THR 14 H THR 14 5.720 -3.169 3.206 86 HA THR 14 HA THR 14 6.263 -1.122 5.247 87 HB THR 14 HB THR 14 8.729 -1.993 3.889 88 HG1 THR 14 HG1 THR 14 8.978 -3.786 5.288 89 1HG2 THR 14 2HG2 THR 14 7.837 -1.099 6.611 90 2HG2 THR 14 1HG2 THR 14 9.407 -1.884 6.430 91 3HG2 THR 14 3HG2 THR 14 9.057 -0.396 5.550 92 H LYS 15 H LYS 15 8.067 0.415 3.924 93 HA LYS 15 HA LYS 15 6.547 1.301 1.600 94 1HB LYS 15 2HB LYS 15 9.286 2.179 2.588 95 2HB LYS 15 1HB LYS 15 8.304 3.025 1.391 96 1HG LYS 15 2HG LYS 15 6.713 3.688 2.971 97 2HG LYS 15 1HG LYS 15 7.150 2.401 4.096 98 1HD LYS 15 2HD LYS 15 8.089 4.336 5.071 99 2HD LYS 15 1HD LYS 15 9.450 3.585 4.237 100 1HE LYS 15 2HE LYS 15 7.731 5.652 2.869 101 2HE LYS 15 1HE LYS 15 9.093 6.122 3.886 102 1HZ LYS 15 3HZ LYS 15 10.184 4.208 2.366 103 2HZ LYS 15 2HZ LYS 15 9.077 4.889 1.272 104 3HZ LYS 15 1HZ LYS 15 10.258 5.864 2.008 105 H GLU 16 H GLU 16 9.264 -0.794 2.151 106 HA GLU 16 HA GLU 16 10.479 -0.666 -0.434 107 1HB GLU 16 2HB GLU 16 10.773 -2.219 1.932 108 2HB GLU 16 1HB GLU 16 10.567 -3.348 0.593 109 1HG GLU 16 2HG GLU 16 12.694 -2.972 -0.029 110 2HG GLU 16 1HG GLU 16 12.295 -1.279 -0.315 111 H GLU 17 H GLU 17 7.633 -2.334 0.783 112 HA GLU 17 HA GLU 17 7.274 -3.712 -1.827 113 1HB GLU 17 2HB GLU 17 5.352 -3.907 0.479 114 2HB GLU 17 1HB GLU 17 5.732 -5.110 -0.754 115 1HG GLU 17 2HG GLU 17 7.765 -4.174 1.280 116 2HG GLU 17 1HG GLU 17 6.705 -5.555 1.564 117 H CYS 18 H CYS 18 6.115 -1.036 0.052 118 HA CYS 18 HA CYS 18 3.579 -0.628 -1.245 119 1HB CYS 18 2HB CYS 18 4.445 0.507 0.851 120 2HB CYS 18 1HB CYS 18 5.404 1.532 -0.197 121 H SER 19 H SER 19 6.860 0.101 -2.030 122 HA SER 19 HA SER 19 6.331 2.068 -4.090 123 1HB SER 19 2HB SER 19 8.559 1.582 -2.861 124 2HB SER 19 1HB SER 19 8.753 0.268 -4.018 125 HG SER 19 HG SER 19 9.072 1.679 -5.571 126 H LYS 20 H LYS 20 5.628 -1.171 -3.934 127 HA LYS 20 HA LYS 20 5.862 -1.515 -6.870 128 1HB LYS 20 2HB LYS 20 7.200 -3.126 -5.742 129 2HB LYS 20 1HB LYS 20 5.950 -3.420 -4.533 130 1HG LYS 20 2HG LYS 20 5.849 -5.268 -6.030 131 2HG LYS 20 1HG LYS 20 4.479 -4.241 -6.447 132 1HD LYS 20 2HD LYS 20 5.779 -3.232 -8.281 133 2HD LYS 20 1HD LYS 20 7.164 -4.241 -7.860 134 1HE LYS 20 2HE LYS 20 4.498 -5.502 -8.461 135 2HE LYS 20 1HE LYS 20 5.578 -5.033 -9.774 136 1HZ LYS 20 1HZ LYS 20 7.342 -6.327 -8.616 137 2HZ LYS 20 3HZ LYS 20 6.156 -6.911 -7.553 138 3HZ LYS 20 2HZ LYS 20 6.060 -7.270 -9.212 139 H THR 21 H THR 21 3.690 -1.374 -4.157 140 HA THR 21 HA THR 21 1.489 -2.512 -5.786 141 HB THR 21 HB THR 21 0.836 -1.654 -3.067 142 HG1 THR 21 HG1 THR 21 2.885 -2.253 -2.565 143 1HG2 THR 21 1HG2 THR 21 0.556 -4.130 -4.755 144 2HG2 THR 21 3HG2 THR 21 0.172 -4.161 -3.034 145 3HG2 THR 21 2HG2 THR 21 -0.708 -3.080 -4.114 146 H CYS 22 H CYS 22 2.614 0.334 -4.331 147 HA CYS 22 HA CYS 22 0.664 1.965 -5.820 148 1HB CYS 22 2HB CYS 22 0.959 2.900 -3.035 149 2HB CYS 22 1HB CYS 22 -0.477 2.851 -4.053 150 H THR 23 H THR 23 1.241 4.420 -4.826 151 HA THR 23 HA THR 23 4.196 4.611 -5.173 152 HB THR 23 HB THR 23 2.278 6.858 -5.692 153 HG1 THR 23 HG1 THR 23 1.601 5.057 -6.920 154 1HG2 THR 23 3HG2 THR 23 4.993 6.762 -5.671 155 2HG2 THR 23 2HG2 THR 23 4.677 6.368 -7.360 156 3HG2 THR 23 1HG2 THR 23 4.070 7.877 -6.678 157 H LYS 24 H LYS 24 1.671 5.017 -3.058 158 HA LYS 24 HA LYS 24 3.393 6.422 -1.116 159 1HB LYS 24 2HB LYS 24 1.114 7.644 -2.513 160 2HB LYS 24 1HB LYS 24 1.005 7.764 -0.759 161 1HG LYS 24 2HG LYS 24 2.733 9.230 -0.639 162 2HG LYS 24 1HG LYS 24 3.688 8.337 -1.825 163 1HD LYS 24 2HD LYS 24 2.164 9.255 -3.616 164 2HD LYS 24 1HD LYS 24 1.439 10.288 -2.385 165 1HE LYS 24 2HE LYS 24 3.694 11.237 -1.906 166 2HE LYS 24 1HE LYS 24 4.353 10.267 -3.224 167 1HZ LYS 24 2HZ LYS 24 2.167 12.256 -3.517 168 2HZ LYS 24 1HZ LYS 24 3.797 12.549 -3.897 169 3HZ LYS 24 3HZ LYS 24 2.920 11.387 -4.768 170 HA PRO 25 HA PRO 25 1.117 4.039 1.870 171 1HB PRO 25 2HB PRO 25 0.814 5.840 3.914 172 2HB PRO 25 1HB PRO 25 2.360 5.063 3.528 173 1HG PRO 25 2HG PRO 25 1.476 7.864 2.984 174 2HG PRO 25 1HG PRO 25 3.111 7.235 3.253 175 1HD PRO 25 1HD PRO 25 2.019 7.895 0.749 176 2HD PRO 25 2HD PRO 25 3.457 6.886 1.010 177 H CYS 26 H CYS 26 -0.762 3.687 0.821 178 HA CYS 26 HA CYS 26 -2.962 5.408 0.475 179 1HB CYS 26 2HB CYS 26 -2.620 2.435 0.869 180 2HB CYS 26 1HB CYS 26 -4.230 3.126 0.780 181 H SER 27 H SER 27 -5.073 4.206 2.027 182 HA SER 27 HA SER 27 -4.477 5.467 4.612 183 1HB SER 27 2HB SER 27 -6.983 3.918 3.967 184 2HB SER 27 1HB SER 27 -6.778 5.248 5.102 185 HG SER 27 HG SER 27 -7.642 6.189 3.343 186 H CYS 28 H CYS 28 -3.133 2.813 3.688 187 HA CYS 28 HA CYS 28 -3.665 1.451 6.287 188 1HB CYS 28 2HB CYS 28 -3.669 -0.759 4.846 189 2HB CYS 28 1HB CYS 28 -5.159 0.157 5.091 190 H CYS 29 H CYS 29 -1.562 1.818 3.445 191 HA CYS 29 HA CYS 29 0.347 -0.121 4.178 192 1HB CYS 29 2HB CYS 29 1.112 2.469 2.901 193 2HB CYS 29 1HB CYS 29 1.632 0.848 2.552 194 HA PRO 30 HA PRO 30 2.761 1.997 7.301 195 1HB PRO 30 2HB PRO 30 4.919 3.386 6.306 196 2HB PRO 30 1HB PRO 30 4.871 1.620 6.461 197 1HG PRO 30 2HG PRO 30 4.497 3.308 4.006 198 2HG PRO 30 1HG PRO 30 5.239 1.707 4.157 199 1HD PRO 30 1HD PRO 30 2.743 2.184 3.208 200 2HD PRO 30 2HD PRO 30 3.238 0.634 3.909 201 H LYS 31 HN LYS 31 2.670 3.901 8.546 202 HA LYS 31 HA LYS 31 1.862 6.388 7.094 203 1HB LYS 31 2HB LYS 31 -0.051 5.294 8.281 204 2HB LYS 31 1HB LYS 31 0.840 5.460 9.794 205 1HG LYS 31 2HG LYS 31 0.960 7.938 9.370 206 2HG LYS 31 1HG LYS 31 -0.113 7.699 7.991 207 1HD LYS 31 2HD LYS 31 -1.928 7.106 9.331 208 2HD LYS 31 1HD LYS 31 -0.899 6.610 10.676 209 1HE LYS 31 2HE LYS 31 -1.068 9.482 9.747 210 2HE LYS 31 1HE LYS 31 -2.146 8.823 10.978 211 1HZ LYS 31 3HZ LYS 31 0.818 8.741 11.122 212 2HZ LYS 31 2HZ LYS 31 -0.150 9.897 11.904 213 3HZ LYS 31 1HZ LYS 31 -0.269 8.257 12.331 Start of MODEL 15 Raw file had 213 H/Q atoms Start of MODEL 15 1 1H SER 1 2H SER 1 6.894 5.835 1.096 2 2H SER 1 1H SER 1 8.138 6.612 0.240 3 3H SER 1 3H SER 1 6.887 5.836 -0.602 4 HA SER 1 HA SER 1 8.548 4.272 -0.777 5 1HB SER 1 2HB SER 1 9.417 5.548 1.751 6 2HB SER 1 1HB SER 1 9.728 3.818 1.649 7 HG SER 1 HG SER 1 11.151 4.168 0.130 8 HA PRO 2 HA PRO 2 5.744 1.360 0.838 9 1HB PRO 2 2HB PRO 2 6.812 -0.761 -0.529 10 2HB PRO 2 1HB PRO 2 5.665 0.420 -1.161 11 1HG PRO 2 2HG PRO 2 8.506 0.146 -1.819 12 2HG PRO 2 1HG PRO 2 7.256 1.087 -2.643 13 1HD PRO 2 1HD PRO 2 9.295 2.030 -0.852 14 2HD PRO 2 2HD PRO 2 8.066 2.949 -1.740 15 H CYS 3 H CYS 3 5.538 0.052 2.453 16 HA CYS 3 HA CYS 3 7.723 -0.127 4.286 17 1HB CYS 3 2HB CYS 3 6.056 -1.421 5.669 18 2HB CYS 3 1HB CYS 3 5.568 0.182 5.183 19 H GLN 4 H GLN 4 7.541 -2.491 5.534 20 HA GLN 4 HA GLN 4 9.125 -4.196 3.746 21 1HB GLN 4 2HB GLN 4 8.316 -4.985 6.527 22 2HB GLN 4 1HB GLN 4 9.823 -5.314 5.671 23 1HG GLN 4 2HG GLN 4 10.055 -2.693 5.664 24 2HG GLN 4 1HG GLN 4 8.926 -2.785 7.016 25 1HE2 GLN 4 2HE2 GLN 4 11.651 -3.401 9.160 26 2HE2 GLN 4 1HE2 GLN 4 10.262 -2.482 8.834 27 H LYS 5 H LYS 5 6.057 -3.944 3.521 28 HA LYS 5 HA LYS 5 5.603 -6.872 3.189 29 1HB LYS 5 2HB LYS 5 4.142 -4.994 4.953 30 2HB LYS 5 1HB LYS 5 3.138 -6.047 3.957 31 1HG LYS 5 2HG LYS 5 5.432 -7.102 5.625 32 2HG LYS 5 1HG LYS 5 3.788 -6.976 6.253 33 1HD LYS 5 2HD LYS 5 3.122 -8.814 5.126 34 2HD LYS 5 1HD LYS 5 3.848 -8.238 3.624 35 1HE LYS 5 2HE LYS 5 4.893 -10.354 4.396 36 2HE LYS 5 1HE LYS 5 6.052 -9.025 4.363 37 1HZ LYS 5 3HZ LYS 5 4.604 -9.331 6.849 38 2HZ LYS 5 2HZ LYS 5 5.654 -10.613 6.474 39 3HZ LYS 5 1HZ LYS 5 6.251 -9.027 6.581 40 H CYS 6 H CYS 6 5.907 -4.099 1.737 41 HA CYS 6 HA CYS 6 3.521 -4.284 -0.032 42 1HB CYS 6 2HB CYS 6 5.098 -2.174 1.182 43 2HB CYS 6 1HB CYS 6 5.028 -1.958 -0.558 44 H THR 7 H THR 7 7.073 -4.248 0.041 45 HA THR 7 HA THR 7 7.632 -3.930 -2.668 46 HB THR 7 HB THR 7 8.994 -5.787 -0.708 47 HG1 THR 7 HG1 THR 7 9.152 -3.080 -1.351 48 1HG2 THR 7 3HG2 THR 7 9.355 -6.098 -3.291 49 2HG2 THR 7 2HG2 THR 7 10.310 -4.624 -3.143 50 3HG2 THR 7 1HG2 THR 7 10.751 -6.058 -2.216 51 H SER 8 H SER 8 8.049 -7.220 -1.538 52 HA SER 8 HA SER 8 6.736 -8.101 -4.036 53 1HB SER 8 2HB SER 8 7.821 -10.130 -3.737 54 2HB SER 8 1HB SER 8 8.931 -9.079 -2.863 55 HG SER 8 HG SER 8 7.587 -9.590 -0.974 56 H GLY 9 H GLY 9 5.238 -6.791 -1.829 57 1HA GLY 9 2HA GLY 9 3.230 -8.957 -1.509 58 2HA GLY 9 1HA GLY 9 3.871 -8.260 -0.027 59 H CYS 10 H CYS 10 3.581 -5.993 -2.648 60 HA CYS 10 HA CYS 10 1.821 -4.316 -1.203 61 1HB CYS 10 2HB CYS 10 3.098 -3.646 -3.293 62 2HB CYS 10 1HB CYS 10 1.849 -4.477 -4.226 63 H LYS 11 H LYS 11 -0.097 -5.011 -0.442 64 HA LYS 11 HA LYS 11 -1.772 -6.700 -2.260 65 1HB LYS 11 2HB LYS 11 -1.104 -6.927 0.495 66 2HB LYS 11 1HB LYS 11 -2.838 -6.619 0.389 67 1HG LYS 11 2HG LYS 11 -2.783 -8.418 -1.510 68 2HG LYS 11 1HG LYS 11 -1.251 -8.894 -0.776 69 1HD LYS 11 2HD LYS 11 -2.529 -8.936 1.455 70 2HD LYS 11 1HD LYS 11 -3.996 -8.881 0.478 71 1HE LYS 11 2HE LYS 11 -1.854 -10.912 -0.110 72 2HE LYS 11 1HE LYS 11 -3.043 -11.211 1.157 73 1HZ LYS 11 1HZ LYS 11 -4.517 -10.305 -0.950 74 2HZ LYS 11 3HZ LYS 11 -3.356 -11.299 -1.683 75 3HZ LYS 11 2HZ LYS 11 -4.361 -11.925 -0.464 76 H CYS 12 H CYS 12 -1.604 -3.478 -1.362 77 HA CYS 12 HA CYS 12 -4.390 -3.013 -0.842 78 1HB CYS 12 2HB CYS 12 -2.464 -0.943 -1.833 79 2HB CYS 12 1HB CYS 12 -3.762 -0.802 -0.688 80 H ALA 13 H ALA 13 -5.953 -2.992 -2.378 81 HA ALA 13 HA ALA 13 -5.199 -2.773 -5.234 82 1HB ALA 13 2HB ALA 13 -7.276 -4.090 -3.796 83 2HB ALA 13 1HB ALA 13 -8.045 -2.862 -4.802 84 3HB ALA 13 3HB ALA 13 -7.012 -4.086 -5.540 85 H THR 14 H THR 14 -6.474 -0.936 -2.626 86 HA THR 14 HA THR 14 -6.464 1.514 -4.217 87 HB THR 14 HB THR 14 -9.005 1.416 -2.815 88 HG1 THR 14 HG1 THR 14 -9.935 -0.086 -4.348 89 1HG2 THR 14 2HG2 THR 14 -7.849 2.594 -5.080 90 2HG2 THR 14 1HG2 THR 14 -9.123 1.552 -5.714 91 3HG2 THR 14 3HG2 THR 14 -9.511 2.793 -4.523 92 H LYS 15 H LYS 15 -7.568 3.267 -2.460 93 HA LYS 15 HA LYS 15 -5.695 3.247 -0.273 94 1HB LYS 15 2HB LYS 15 -8.219 4.872 -0.730 95 2HB LYS 15 1HB LYS 15 -7.095 5.157 0.600 96 1HG LYS 15 2HG LYS 15 -5.693 4.954 -1.940 97 2HG LYS 15 1HG LYS 15 -6.915 6.227 -1.980 98 1HD LYS 15 2HD LYS 15 -5.809 6.636 0.488 99 2HD LYS 15 1HD LYS 15 -4.408 6.071 -0.423 100 1HE LYS 15 2HE LYS 15 -4.313 7.964 -1.668 101 2HE LYS 15 1HE LYS 15 -6.061 8.001 -1.898 102 1HZ LYS 15 3HZ LYS 15 -5.207 8.555 0.800 103 2HZ LYS 15 2HZ LYS 15 -4.680 9.702 -0.338 104 3HZ LYS 15 1HZ LYS 15 -6.337 9.367 -0.170 105 H GLU 16 H GLU 16 -8.863 1.901 -0.703 106 HA GLU 16 HA GLU 16 -9.661 1.713 2.039 107 1HB GLU 16 2HB GLU 16 -10.748 0.967 -0.398 108 2HB GLU 16 1HB GLU 16 -10.413 -0.583 0.374 109 1HG GLU 16 2HG GLU 16 -12.112 -0.311 1.828 110 2HG GLU 16 1HG GLU 16 -11.547 1.300 2.271 111 H GLU 17 H GLU 17 -8.146 -0.774 -0.056 112 HA GLU 17 HA GLU 17 -7.524 -2.516 2.167 113 1HB GLU 17 2HB GLU 17 -6.119 -2.452 -0.512 114 2HB GLU 17 1HB GLU 17 -6.330 -3.836 0.562 115 1HG GLU 17 2HG GLU 17 -8.892 -2.657 -0.081 116 2HG GLU 17 1HG GLU 17 -8.016 -3.065 -1.557 117 H CYS 18 H CYS 18 -6.028 0.238 0.725 118 HA CYS 18 HA CYS 18 -3.319 -0.147 1.595 119 1HB CYS 18 2HB CYS 18 -4.275 1.581 -0.036 120 2HB CYS 18 1HB CYS 18 -4.711 2.507 1.388 121 H SER 19 H SER 19 -6.196 1.028 3.125 122 HA SER 19 HA SER 19 -4.873 2.219 5.420 123 1HB SER 19 2HB SER 19 -7.687 1.472 4.716 124 2HB SER 19 1HB SER 19 -7.298 1.771 6.408 125 HG SER 19 HG SER 19 -6.288 3.768 5.568 126 H LYS 20 H LYS 20 -5.138 -0.913 4.390 127 HA LYS 20 HA LYS 20 -5.469 -2.168 7.004 128 1HB LYS 20 2HB LYS 20 -6.247 -2.912 4.575 129 2HB LYS 20 1HB LYS 20 -4.643 -3.645 4.549 130 1HG LYS 20 2HG LYS 20 -5.687 -4.258 7.081 131 2HG LYS 20 1HG LYS 20 -7.024 -4.508 5.959 132 1HD LYS 20 2HD LYS 20 -6.013 -6.569 5.757 133 2HD LYS 20 1HD LYS 20 -5.089 -5.695 4.534 134 1HE LYS 20 2HE LYS 20 -3.877 -5.208 7.078 135 2HE LYS 20 1HE LYS 20 -4.116 -6.947 6.908 136 1HZ LYS 20 3HZ LYS 20 -2.814 -5.186 4.901 137 2HZ LYS 20 2HZ LYS 20 -2.002 -6.230 5.967 138 3HZ LYS 20 1HZ LYS 20 -3.023 -6.863 4.764 139 H THR 21 H THR 21 -2.897 -2.037 4.482 140 HA THR 21 HA THR 21 -0.999 -3.006 6.550 141 HB THR 21 HB THR 21 -0.831 -4.345 4.593 142 HG1 THR 21 HG1 THR 21 1.169 -2.472 4.030 143 1HG2 THR 21 2HG2 THR 21 -1.369 -1.764 3.273 144 2HG2 THR 21 1HG2 THR 21 -0.201 -2.784 2.433 145 3HG2 THR 21 3HG2 THR 21 -1.819 -3.396 2.779 146 H CYS 22 H CYS 22 -1.934 -0.206 4.984 147 HA CYS 22 HA CYS 22 0.304 1.259 6.237 148 1HB CYS 22 2HB CYS 22 -0.137 2.346 3.567 149 2HB CYS 22 1HB CYS 22 1.377 1.945 4.368 150 H THR 23 H THR 23 -0.138 3.757 5.326 151 HA THR 23 HA THR 23 -3.036 4.231 5.838 152 HB THR 23 HB THR 23 -0.864 6.142 6.649 153 HG1 THR 23 HG1 THR 23 -0.333 4.835 8.180 154 1HG2 THR 23 3HG2 THR 23 -3.303 6.822 6.550 155 2HG2 THR 23 2HG2 THR 23 -3.606 5.649 7.832 156 3HG2 THR 23 1HG2 THR 23 -2.541 7.023 8.128 157 H LYS 24 H LYS 24 -0.448 4.647 3.794 158 HA LYS 24 HA LYS 24 -1.972 6.533 2.096 159 1HB LYS 24 2HB LYS 24 0.549 7.100 3.516 160 2HB LYS 24 1HB LYS 24 0.608 7.455 1.791 161 1HG LYS 24 2HG LYS 24 -1.855 8.467 2.514 162 2HG LYS 24 1HG LYS 24 -0.870 8.816 3.935 163 1HD LYS 24 2HD LYS 24 0.884 9.734 2.305 164 2HD LYS 24 1HD LYS 24 -0.386 9.682 1.082 165 1HE LYS 24 2HE LYS 24 -1.240 10.918 3.609 166 2HE LYS 24 1HE LYS 24 0.062 11.791 2.800 167 1HZ LYS 24 3HZ LYS 24 -2.492 10.951 1.539 168 2HZ LYS 24 2HZ LYS 24 -2.116 12.528 2.046 169 3HZ LYS 24 1HZ LYS 24 -1.245 11.810 0.776 170 HA PRO 25 HA PRO 25 -0.266 4.118 -1.207 171 1HB PRO 25 2HB PRO 25 0.367 6.028 -3.069 172 2HB PRO 25 1HB PRO 25 -1.295 5.525 -2.715 173 1HG PRO 25 2HG PRO 25 0.118 8.034 -1.925 174 2HG PRO 25 1HG PRO 25 -1.611 7.755 -2.191 175 1HD PRO 25 1HD PRO 25 -0.360 7.927 0.323 176 2HD PRO 25 2HD PRO 25 -1.975 7.254 0.022 177 H CYS 26 H CYS 26 1.532 3.280 -0.291 178 HA CYS 26 HA CYS 26 4.038 4.470 0.160 179 1HB CYS 26 2HB CYS 26 3.111 1.696 -0.597 180 2HB CYS 26 1HB CYS 26 4.830 2.045 -0.492 181 H SER 27 H SER 27 5.839 3.109 -1.640 182 HA SER 27 HA SER 27 5.418 4.806 -4.002 183 1HB SER 27 2HB SER 27 7.689 4.371 -2.942 184 2HB SER 27 1HB SER 27 7.597 2.744 -3.609 185 HG SER 27 HG SER 27 7.394 3.691 -5.674 186 H CYS 28 H CYS 28 3.581 2.397 -3.388 187 HA CYS 28 HA CYS 28 3.759 1.314 -6.153 188 1HB CYS 28 2HB CYS 28 3.381 -1.034 -5.015 189 2HB CYS 28 1HB CYS 28 5.011 -0.390 -5.220 190 H CYS 29 H CYS 29 1.851 1.635 -3.159 191 HA CYS 29 HA CYS 29 -0.398 0.198 -4.037 192 1HB CYS 29 2HB CYS 29 -0.705 2.656 -2.395 193 2HB CYS 29 1HB CYS 29 -1.413 1.082 -2.208 194 HA PRO 30 HA PRO 30 -2.491 3.100 -6.699 195 1HB PRO 30 2HB PRO 30 -4.507 4.450 -5.412 196 2HB PRO 30 1HB PRO 30 -4.615 2.743 -5.882 197 1HG PRO 30 2HG PRO 30 -4.087 3.923 -3.173 198 2HG PRO 30 1HG PRO 30 -4.939 2.429 -3.593 199 1HD PRO 30 1HD PRO 30 -2.392 2.593 -2.640 200 2HD PRO 30 2HD PRO 30 -3.024 1.201 -3.537 201 H LYS 31 HN LYS 31 -3.476 5.621 -6.764 202 HA LYS 31 HA LYS 31 -1.205 7.306 -6.658 203 1HB LYS 31 2HB LYS 31 -4.031 8.338 -6.380 204 2HB LYS 31 1HB LYS 31 -2.670 9.086 -7.214 205 1HG LYS 31 2HG LYS 31 -2.695 7.059 -8.776 206 2HG LYS 31 1HG LYS 31 -4.258 6.659 -8.066 207 1HD LYS 31 2HD LYS 31 -3.701 9.402 -9.191 208 2HD LYS 31 1HD LYS 31 -4.282 8.084 -10.211 209 1HE LYS 31 2HE LYS 31 -6.244 7.799 -8.766 210 2HE LYS 31 1HE LYS 31 -5.657 9.071 -7.694 211 1HZ LYS 31 2HZ LYS 31 -5.834 9.796 -10.491 212 2HZ LYS 31 1HZ LYS 31 -7.325 9.489 -9.736 213 3HZ LYS 31 3HZ LYS 31 -6.285 10.672 -9.108 Start of MODEL 16 Raw file had 213 H/Q atoms Start of MODEL 16 1 1H SER 1 1H SER 1 6.213 7.534 0.353 2 2H SER 1 3H SER 1 7.091 7.996 -1.022 3 3H SER 1 2H SER 1 5.807 6.894 -1.166 4 HA SER 1 HA SER 1 7.873 5.694 -1.292 5 1HB SER 1 2HB SER 1 8.896 7.615 0.289 6 2HB SER 1 1HB SER 1 8.542 6.411 1.526 7 HG SER 1 HG SER 1 10.321 5.513 0.869 8 HA PRO 2 HA PRO 2 5.481 2.737 0.789 9 1HB PRO 2 2HB PRO 2 6.862 0.575 -0.180 10 2HB PRO 2 1HB PRO 2 5.604 1.472 -1.034 11 1HG PRO 2 2HG PRO 2 8.475 1.456 -1.588 12 2HG PRO 2 1HG PRO 2 7.158 2.128 -2.559 13 1HD PRO 2 1HD PRO 2 9.014 3.517 -0.825 14 2HD PRO 2 2HD PRO 2 7.800 4.168 -1.942 15 H CYS 3 H CYS 3 5.401 1.548 2.546 16 HA CYS 3 HA CYS 3 7.445 2.036 4.475 17 1HB CYS 3 2HB CYS 3 5.961 0.578 5.930 18 2HB CYS 3 1HB CYS 3 5.231 2.004 5.242 19 H GLN 4 H GLN 4 7.579 -0.239 5.998 20 HA GLN 4 HA GLN 4 9.674 -1.688 4.553 21 1HB GLN 4 2HB GLN 4 10.250 -2.626 6.641 22 2HB GLN 4 1HB GLN 4 9.744 -0.975 6.986 23 1HG GLN 4 2HG GLN 4 7.713 -3.188 7.115 24 2HG GLN 4 1HG GLN 4 8.829 -2.958 8.457 25 1HE2 GLN 4 2HE2 GLN 4 5.706 -0.804 8.829 26 2HE2 GLN 4 1HE2 GLN 4 5.889 -2.444 8.434 27 H LYS 5 H LYS 5 6.606 -2.115 4.145 28 HA LYS 5 HA LYS 5 6.850 -5.083 3.953 29 1HB LYS 5 2HB LYS 5 4.766 -3.476 5.361 30 2HB LYS 5 1HB LYS 5 4.250 -4.928 4.503 31 1HG LYS 5 2HG LYS 5 6.654 -5.493 5.994 32 2HG LYS 5 1HG LYS 5 5.442 -4.790 7.067 33 1HD LYS 5 2HD LYS 5 4.215 -6.700 5.268 34 2HD LYS 5 1HD LYS 5 5.546 -7.450 6.151 35 1HE LYS 5 2HE LYS 5 3.766 -5.708 7.758 36 2HE LYS 5 1HE LYS 5 3.040 -7.202 7.166 37 1HZ LYS 5 3HZ LYS 5 5.088 -8.341 8.045 38 2HZ LYS 5 2HZ LYS 5 5.456 -6.890 8.848 39 3HZ LYS 5 1HZ LYS 5 4.025 -7.727 9.215 40 H CYS 6 H CYS 6 6.501 -2.324 2.348 41 HA CYS 6 HA CYS 6 4.419 -3.243 0.451 42 1HB CYS 6 2HB CYS 6 5.473 -0.727 1.457 43 2HB CYS 6 1HB CYS 6 5.413 -0.740 -0.296 44 H THR 7 H THR 7 7.868 -2.571 0.747 45 HA THR 7 HA THR 7 8.596 -2.369 -1.934 46 HB THR 7 HB THR 7 10.084 -3.845 0.245 47 HG1 THR 7 HG1 THR 7 10.625 -1.934 0.897 48 1HG2 THR 7 1HG2 THR 7 10.951 -2.824 -2.469 49 2HG2 THR 7 3HG2 THR 7 12.090 -3.227 -1.185 50 3HG2 THR 7 2HG2 THR 7 11.046 -4.477 -1.861 51 H SER 8 H SER 8 9.501 -5.439 -0.538 52 HA SER 8 HA SER 8 8.499 -6.707 -3.011 53 1HB SER 8 2HB SER 8 9.491 -8.768 -1.549 54 2HB SER 8 1HB SER 8 10.500 -7.755 -2.578 55 HG SER 8 HG SER 8 10.761 -8.106 -0.025 56 H GLY 9 H GLY 9 6.681 -5.546 -0.935 57 1HA GLY 9 2HA GLY 9 5.072 -8.021 -0.575 58 2HA GLY 9 1HA GLY 9 5.513 -7.160 0.892 59 H CYS 10 H CYS 10 4.804 -5.257 -1.998 60 HA CYS 10 HA CYS 10 2.805 -3.741 -0.678 61 1HB CYS 10 2HB CYS 10 3.874 -3.140 -2.903 62 2HB CYS 10 1HB CYS 10 2.786 -4.309 -3.655 63 H LYS 11 H LYS 11 1.028 -4.632 0.242 64 HA LYS 11 HA LYS 11 -0.264 -6.924 -1.169 65 1HB LYS 11 2HB LYS 11 0.500 -7.009 1.307 66 2HB LYS 11 1HB LYS 11 -0.940 -6.040 1.624 67 1HG LYS 11 2HG LYS 11 -2.358 -7.772 1.196 68 2HG LYS 11 1HG LYS 11 -1.366 -8.385 -0.129 69 1HD LYS 11 2HD LYS 11 0.255 -8.819 2.055 70 2HD LYS 11 1HD LYS 11 -1.351 -9.125 2.718 71 1HE LYS 11 2HE LYS 11 -1.048 -11.204 1.834 72 2HE LYS 11 1HE LYS 11 -1.536 -10.424 0.329 73 1HZ LYS 11 3HZ LYS 11 0.989 -9.838 0.225 74 2HZ LYS 11 2HZ LYS 11 1.143 -11.185 1.249 75 3HZ LYS 11 1HZ LYS 11 0.438 -11.358 -0.287 76 H CYS 12 H CYS 12 -0.748 -3.584 -0.826 77 HA CYS 12 HA CYS 12 -3.590 -3.595 -0.509 78 1HB CYS 12 2HB CYS 12 -2.022 -1.398 -1.826 79 2HB CYS 12 1HB CYS 12 -3.410 -1.313 -0.784 80 H ALA 13 H ALA 13 -4.943 -4.352 -2.035 81 HA ALA 13 HA ALA 13 -4.093 -4.460 -4.864 82 1HB ALA 13 3HB ALA 13 -6.494 -5.492 -3.339 83 2HB ALA 13 2HB ALA 13 -6.444 -5.505 -5.101 84 3HB ALA 13 1HB ALA 13 -5.254 -6.423 -4.179 85 H THR 14 H THR 14 -6.045 -2.611 -2.706 86 HA THR 14 HA THR 14 -6.531 -0.601 -4.788 87 HB THR 14 HB THR 14 -9.011 -0.526 -4.149 88 HG1 THR 14 HG1 THR 14 -9.517 -2.921 -3.577 89 1HG2 THR 14 1HG2 THR 14 -7.928 -2.952 -5.605 90 2HG2 THR 14 3HG2 THR 14 -9.593 -2.381 -5.704 91 3HG2 THR 14 2HG2 THR 14 -8.279 -1.378 -6.318 92 H LYS 15 H LYS 15 -7.608 1.376 -3.653 93 HA LYS 15 HA LYS 15 -6.081 2.083 -1.368 94 1HB LYS 15 2HB LYS 15 -7.951 3.857 -1.067 95 2HB LYS 15 1HB LYS 15 -7.039 3.883 -2.577 96 1HG LYS 15 2HG LYS 15 -9.191 2.050 -2.921 97 2HG LYS 15 1HG LYS 15 -9.861 3.522 -2.217 98 1HD LYS 15 2HD LYS 15 -8.550 4.814 -3.974 99 2HD LYS 15 1HD LYS 15 -8.233 3.263 -4.753 100 1HE LYS 15 2HE LYS 15 -10.597 2.863 -5.065 101 2HE LYS 15 1HE LYS 15 -11.012 4.279 -4.098 102 1HZ LYS 15 3HZ LYS 15 -9.228 4.807 -6.305 103 2HZ LYS 15 2HZ LYS 15 -10.773 4.276 -6.771 104 3HZ LYS 15 1HZ LYS 15 -10.604 5.657 -5.794 105 H GLU 16 H GLU 16 -8.905 0.126 -1.625 106 HA GLU 16 HA GLU 16 -9.956 0.541 1.026 107 1HB GLU 16 2HB GLU 16 -10.779 -0.871 -1.183 108 2HB GLU 16 1HB GLU 16 -10.257 -2.165 -0.104 109 1HG GLU 16 2HG GLU 16 -11.878 -1.703 1.464 110 2HG GLU 16 1HG GLU 16 -11.906 0.019 1.081 111 H GLU 17 H GLU 17 -7.604 -1.740 -0.346 112 HA GLU 17 HA GLU 17 -7.130 -2.983 2.278 113 1HB GLU 17 2HB GLU 17 -5.393 -3.332 -0.163 114 2HB GLU 17 1HB GLU 17 -5.708 -4.483 1.135 115 1HG GLU 17 2HG GLU 17 -8.026 -3.544 -0.512 116 2HG GLU 17 1HG GLU 17 -6.919 -4.715 -1.220 117 H CYS 18 H CYS 18 -5.888 -0.412 0.337 118 HA CYS 18 HA CYS 18 -3.244 -0.172 1.394 119 1HB CYS 18 2HB CYS 18 -4.261 1.054 -0.584 120 2HB CYS 18 1HB CYS 18 -5.016 2.121 0.589 121 H SER 19 H SER 19 -6.366 0.890 2.503 122 HA SER 19 HA SER 19 -5.357 2.656 4.579 123 1HB SER 19 2HB SER 19 -7.943 1.764 3.587 124 2HB SER 19 1HB SER 19 -7.911 1.824 5.347 125 HG SER 19 HG SER 19 -7.528 3.867 3.458 126 H LYS 20 H LYS 20 -5.061 -0.586 4.288 127 HA LYS 20 HA LYS 20 -5.501 -1.159 7.150 128 1HB LYS 20 2HB LYS 20 -6.627 -2.645 5.606 129 2HB LYS 20 1HB LYS 20 -5.127 -2.924 4.721 130 1HG LYS 20 2HG LYS 20 -4.419 -4.463 6.202 131 2HG LYS 20 1HG LYS 20 -4.867 -3.457 7.580 132 1HD LYS 20 2HD LYS 20 -6.561 -4.912 7.935 133 2HD LYS 20 1HD LYS 20 -7.317 -4.219 6.499 134 1HE LYS 20 2HE LYS 20 -6.456 -5.917 5.088 135 2HE LYS 20 1HE LYS 20 -5.284 -6.441 6.297 136 1HZ LYS 20 3HZ LYS 20 -8.183 -6.570 6.830 137 2HZ LYS 20 2HZ LYS 20 -7.394 -7.819 5.992 138 3HZ LYS 20 1HZ LYS 20 -6.928 -7.429 7.579 139 H THR 21 H THR 21 -2.995 -1.109 4.632 140 HA THR 21 HA THR 21 -1.033 -1.889 6.728 141 HB THR 21 HB THR 21 -0.581 -3.388 5.027 142 HG1 THR 21 HG1 THR 21 1.081 -2.301 3.642 143 1HG2 THR 21 3HG2 THR 21 -2.356 -2.516 3.550 144 2HG2 THR 21 2HG2 THR 21 -1.289 -1.205 3.048 145 3HG2 THR 21 1HG2 THR 21 -0.887 -2.874 2.641 146 H CYS 22 H CYS 22 -2.093 0.620 4.759 147 HA CYS 22 HA CYS 22 -0.015 2.404 5.886 148 1HB CYS 22 2HB CYS 22 -0.576 3.061 3.076 149 2HB CYS 22 1HB CYS 22 0.959 3.039 3.935 150 H THR 23 H THR 23 -0.646 4.761 4.802 151 HA THR 23 HA THR 23 -3.575 5.050 5.292 152 HB THR 23 HB THR 23 -1.380 7.060 5.816 153 HG1 THR 23 HG1 THR 23 -1.515 5.141 7.203 154 1HG2 THR 23 3HG2 THR 23 -4.362 7.095 6.033 155 2HG2 THR 23 2HG2 THR 23 -3.430 7.970 7.248 156 3HG2 THR 23 1HG2 THR 23 -3.257 8.380 5.542 157 H LYS 24 H LYS 24 -1.128 5.329 3.069 158 HA LYS 24 HA LYS 24 -2.887 6.721 1.160 159 1HB LYS 24 2HB LYS 24 -0.332 7.940 0.814 160 2HB LYS 24 1HB LYS 24 -1.847 8.722 1.260 161 1HG LYS 24 2HG LYS 24 -1.386 8.579 3.560 162 2HG LYS 24 1HG LYS 24 -0.193 7.299 3.338 163 1HD LYS 24 2HD LYS 24 0.326 9.930 2.017 164 2HD LYS 24 1HD LYS 24 0.550 9.826 3.764 165 1HE LYS 24 2HE LYS 24 1.729 7.697 2.003 166 2HE LYS 24 1HE LYS 24 2.555 9.249 2.160 167 1HZ LYS 24 3HZ LYS 24 1.711 7.555 4.446 168 2HZ LYS 24 2HZ LYS 24 3.284 7.587 3.802 169 3HZ LYS 24 1HZ LYS 24 2.629 8.979 4.524 170 HA PRO 25 HA PRO 25 -0.716 4.259 -1.812 171 1HB PRO 25 2HB PRO 25 -0.280 6.001 -3.884 172 2HB PRO 25 1HB PRO 25 -1.875 5.335 -3.493 173 1HG PRO 25 2HG PRO 25 -0.824 8.085 -3.018 174 2HG PRO 25 1HG PRO 25 -2.496 7.544 -3.237 175 1HD PRO 25 1HD PRO 25 -1.278 8.184 -0.770 176 2HD PRO 25 2HD PRO 25 -2.818 7.327 -0.977 177 H CYS 26 H CYS 26 1.135 3.783 -0.759 178 HA CYS 26 HA CYS 26 3.442 5.352 -0.403 179 1HB CYS 26 2HB CYS 26 2.927 2.406 -0.817 180 2HB CYS 26 1HB CYS 26 4.572 3.001 -0.688 181 H SER 27 H SER 27 5.481 4.027 -1.939 182 HA SER 27 HA SER 27 4.980 5.323 -4.526 183 1HB SER 27 2HB SER 27 7.235 5.286 -3.286 184 2HB SER 27 1HB SER 27 7.378 3.619 -3.839 185 HG SER 27 HG SER 27 7.498 4.299 -5.886 186 H CYS 28 H CYS 28 3.414 2.807 -3.668 187 HA CYS 28 HA CYS 28 3.871 1.403 -6.246 188 1HB CYS 28 2HB CYS 28 3.771 -0.811 -4.806 189 2HB CYS 28 1HB CYS 28 5.305 0.017 -5.083 190 H CYS 29 H CYS 29 1.822 1.810 -3.358 191 HA CYS 29 HA CYS 29 -0.189 -0.012 -4.118 192 1HB CYS 29 2HB CYS 29 -0.879 2.545 -2.783 193 2HB CYS 29 1HB CYS 29 -1.365 0.917 -2.421 194 HA PRO 30 HA PRO 30 -2.525 2.316 -7.132 195 1HB PRO 30 2HB PRO 30 -4.751 3.501 -6.041 196 2HB PRO 30 1HB PRO 30 -4.618 1.758 -6.342 197 1HG PRO 30 2HG PRO 30 -4.355 3.248 -3.751 198 2HG PRO 30 1HG PRO 30 -4.995 1.624 -4.044 199 1HD PRO 30 1HD PRO 30 -2.531 2.202 -3.038 200 2HD PRO 30 2HD PRO 30 -2.942 0.664 -3.819 201 H LYS 31 HN LYS 31 -3.702 4.646 -7.603 202 HA LYS 31 HA LYS 31 -1.643 6.636 -6.910 203 1HB LYS 31 2HB LYS 31 -2.814 6.229 -9.235 204 2HB LYS 31 1HB LYS 31 -4.076 7.257 -8.557 205 1HG LYS 31 2HG LYS 31 -2.819 9.013 -9.218 206 2HG LYS 31 1HG LYS 31 -1.724 8.590 -7.901 207 1HD LYS 31 2HD LYS 31 -0.719 6.892 -9.611 208 2HD LYS 31 1HD LYS 31 -1.518 7.897 -10.820 209 1HE LYS 31 2HE LYS 31 0.328 9.022 -8.702 210 2HE LYS 31 1HE LYS 31 0.882 8.548 -10.308 211 1HZ LYS 31 2HZ LYS 31 -1.265 10.054 -10.879 212 2HZ LYS 31 1HZ LYS 31 -0.672 10.843 -9.497 213 3HZ LYS 31 3HZ LYS 31 0.332 10.634 -10.848 Start of MODEL 17 Raw file had 213 H/Q atoms Start of MODEL 17 1 1H SER 1 2H SER 1 -6.005 6.688 2.080 2 2H SER 1 1H SER 1 -5.958 7.817 0.811 3 3H SER 1 3H SER 1 -7.069 8.012 2.079 4 HA SER 1 HA SER 1 -8.238 6.007 1.427 5 1HB SER 1 2HB SER 1 -9.214 7.848 0.370 6 2HB SER 1 1HB SER 1 -7.756 8.228 -0.544 7 HG SER 1 HG SER 1 -9.143 5.807 -0.950 8 HA PRO 2 HA PRO 2 -5.465 3.256 -0.571 9 1HB PRO 2 2HB PRO 2 -6.927 1.040 0.118 10 2HB PRO 2 1HB PRO 2 -5.688 1.823 1.101 11 1HG PRO 2 2HG PRO 2 -8.592 1.833 1.513 12 2HG PRO 2 1HG PRO 2 -7.308 2.332 2.623 13 1HD PRO 2 1HD PRO 2 -9.032 3.994 1.036 14 2HD PRO 2 2HD PRO 2 -7.782 4.467 2.202 15 H CYS 3 H CYS 3 -5.299 2.144 -2.375 16 HA CYS 3 HA CYS 3 -7.150 2.840 -4.437 17 1HB CYS 3 2HB CYS 3 -5.609 1.432 -5.861 18 2HB CYS 3 1HB CYS 3 -4.853 2.735 -4.986 19 H GLN 4 H GLN 4 -7.218 0.681 -6.109 20 HA GLN 4 HA GLN 4 -9.500 -0.793 -5.015 21 1HB GLN 4 2HB GLN 4 -9.617 -1.768 -7.276 22 2HB GLN 4 1HB GLN 4 -9.521 -0.008 -7.316 23 1HG GLN 4 2HG GLN 4 -7.128 -0.113 -7.794 24 2HG GLN 4 1HG GLN 4 -7.154 -1.871 -7.654 25 1HE2 GLN 4 2HE2 GLN 4 -8.522 -2.382 -10.891 26 2HE2 GLN 4 1HE2 GLN 4 -8.145 -3.101 -9.401 27 H LYS 5 H LYS 5 -6.571 -1.363 -4.206 28 HA LYS 5 HA LYS 5 -6.881 -4.325 -4.291 29 1HB LYS 5 2HB LYS 5 -4.771 -2.715 -5.570 30 2HB LYS 5 1HB LYS 5 -4.180 -4.046 -4.575 31 1HG LYS 5 2HG LYS 5 -6.322 -5.146 -5.998 32 2HG LYS 5 1HG LYS 5 -5.486 -4.137 -7.178 33 1HD LYS 5 2HD LYS 5 -3.760 -5.579 -7.301 34 2HD LYS 5 1HD LYS 5 -3.591 -5.612 -5.545 35 1HE LYS 5 2HE LYS 5 -4.477 -7.677 -5.516 36 2HE LYS 5 1HE LYS 5 -5.975 -7.026 -6.182 37 1HZ LYS 5 1HZ LYS 5 -3.887 -7.309 -8.133 38 2HZ LYS 5 3HZ LYS 5 -4.333 -8.786 -7.426 39 3HZ LYS 5 2HZ LYS 5 -5.505 -7.824 -8.191 40 H CYS 6 H CYS 6 -6.710 -1.766 -2.447 41 HA CYS 6 HA CYS 6 -4.772 -2.837 -0.466 42 1HB CYS 6 2HB CYS 6 -5.563 -0.225 -1.455 43 2HB CYS 6 1HB CYS 6 -5.663 -0.298 0.294 44 H THR 7 H THR 7 -8.127 -1.764 -0.924 45 HA THR 7 HA THR 7 -8.971 -1.680 1.714 46 HB THR 7 HB THR 7 -10.580 -1.055 0.153 47 HG1 THR 7 HG1 THR 7 -11.904 -2.109 1.415 48 1HG2 THR 7 1HG2 THR 7 -9.389 -3.201 -1.366 49 2HG2 THR 7 3HG2 THR 7 -11.148 -3.293 -1.445 50 3HG2 THR 7 2HG2 THR 7 -10.319 -1.817 -1.939 51 H SER 8 H SER 8 -10.043 -4.547 -0.025 52 HA SER 8 HA SER 8 -9.486 -6.076 2.435 53 1HB SER 8 2HB SER 8 -10.518 -7.934 0.848 54 2HB SER 8 1HB SER 8 -11.565 -6.733 1.600 55 HG SER 8 HG SER 8 -11.715 -7.099 -0.785 56 H GLY 9 H GLY 9 -7.366 -4.955 0.572 57 1HA GLY 9 2HA GLY 9 -5.910 -7.531 0.289 58 2HA GLY 9 1HA GLY 9 -6.150 -6.607 -1.186 59 H CYS 10 H CYS 10 -5.481 -5.015 1.948 60 HA CYS 10 HA CYS 10 -3.319 -3.530 0.789 61 1HB CYS 10 2HB CYS 10 -4.513 -2.923 2.953 62 2HB CYS 10 1HB CYS 10 -3.560 -4.187 3.738 63 H LYS 11 H LYS 11 -1.555 -4.509 -0.029 64 HA LYS 11 HA LYS 11 -0.529 -6.947 1.346 65 1HB LYS 11 2HB LYS 11 -0.900 -7.451 -0.913 66 2HB LYS 11 1HB LYS 11 -0.333 -5.875 -1.458 67 1HG LYS 11 2HG LYS 11 1.974 -6.484 -0.790 68 2HG LYS 11 1HG LYS 11 1.399 -8.076 -0.289 69 1HD LYS 11 2HD LYS 11 1.808 -8.734 -2.415 70 2HD LYS 11 1HD LYS 11 0.382 -7.796 -2.861 71 1HE LYS 11 2HE LYS 11 2.164 -5.794 -2.785 72 2HE LYS 11 1HE LYS 11 3.268 -7.115 -3.168 73 1HZ LYS 11 2HZ LYS 11 1.532 -7.716 -4.931 74 2HZ LYS 11 1HZ LYS 11 0.955 -6.132 -4.712 75 3HZ LYS 11 3HZ LYS 11 2.550 -6.390 -5.229 76 H CYS 12 H CYS 12 0.197 -3.631 1.194 77 HA CYS 12 HA CYS 12 3.049 -3.839 1.098 78 1HB CYS 12 2HB CYS 12 1.556 -1.551 2.330 79 2HB CYS 12 1HB CYS 12 3.009 -1.557 1.378 80 H ALA 13 H ALA 13 4.253 -4.663 2.717 81 HA ALA 13 HA ALA 13 3.199 -4.686 5.486 82 1HB ALA 13 3HB ALA 13 4.558 -6.600 4.211 83 2HB ALA 13 2HB ALA 13 5.943 -5.668 4.779 84 3HB ALA 13 1HB ALA 13 4.788 -6.325 5.938 85 H THR 14 H THR 14 5.386 -3.023 3.415 86 HA THR 14 HA THR 14 5.968 -1.029 5.497 87 HB THR 14 HB THR 14 8.384 -1.872 4.014 88 HG1 THR 14 HG1 THR 14 7.782 -3.410 6.250 89 1HG2 THR 14 3HG2 THR 14 7.961 -0.160 5.995 90 2HG2 THR 14 2HG2 THR 14 8.167 -1.605 6.985 91 3HG2 THR 14 1HG2 THR 14 9.460 -1.084 5.903 92 H LYS 15 H LYS 15 7.742 0.535 4.143 93 HA LYS 15 HA LYS 15 6.115 1.520 1.945 94 1HB LYS 15 2HB LYS 15 7.704 3.298 1.774 95 2HB LYS 15 1HB LYS 15 7.591 2.932 3.495 96 1HG LYS 15 2HG LYS 15 9.624 1.589 3.386 97 2HG LYS 15 1HG LYS 15 9.712 1.817 1.638 98 1HD LYS 15 2HD LYS 15 10.898 3.697 1.984 99 2HD LYS 15 1HD LYS 15 9.481 4.403 2.762 100 1HE LYS 15 2HE LYS 15 10.459 4.279 4.784 101 2HE LYS 15 1HE LYS 15 10.787 2.561 4.566 102 1HZ LYS 15 1HZ LYS 15 12.685 3.335 3.087 103 2HZ LYS 15 3HZ LYS 15 12.463 4.864 3.786 104 3HZ LYS 15 2HZ LYS 15 12.875 3.537 4.764 105 H GLU 16 H GLU 16 8.809 -0.663 2.238 106 HA GLU 16 HA GLU 16 9.832 -0.489 -0.428 107 1HB GLU 16 2HB GLU 16 10.336 -2.069 1.838 108 2HB GLU 16 1HB GLU 16 9.815 -3.213 0.600 109 1HG GLU 16 2HG GLU 16 11.522 -2.508 -0.910 110 2HG GLU 16 1HG GLU 16 11.891 -1.082 0.061 111 H GLU 17 H GLU 17 7.305 -2.558 1.005 112 HA GLU 17 HA GLU 17 6.573 -3.703 -1.578 113 1HB GLU 17 2HB GLU 17 4.893 -3.708 0.938 114 2HB GLU 17 1HB GLU 17 4.885 -4.888 -0.374 115 1HG GLU 17 2HG GLU 17 7.475 -4.450 1.031 116 2HG GLU 17 1HG GLU 17 6.218 -5.307 1.921 117 H CYS 18 H CYS 18 5.603 -0.984 0.384 118 HA CYS 18 HA CYS 18 3.069 -0.407 -0.815 119 1HB CYS 18 2HB CYS 18 4.163 0.639 1.250 120 2HB CYS 18 1HB CYS 18 5.035 1.663 0.125 121 H SER 19 H SER 19 6.348 0.207 -1.763 122 HA SER 19 HA SER 19 5.736 2.166 -3.823 123 1HB SER 19 2HB SER 19 8.087 0.907 -2.712 124 2HB SER 19 1HB SER 19 8.161 0.882 -4.471 125 HG SER 19 HG SER 19 8.831 2.865 -3.072 126 H LYS 20 H LYS 20 4.904 -0.981 -3.644 127 HA LYS 20 HA LYS 20 5.397 -1.574 -6.498 128 1HB LYS 20 2HB LYS 20 6.117 -3.319 -5.039 129 2HB LYS 20 1HB LYS 20 4.626 -3.242 -4.101 130 1HG LYS 20 2HG LYS 20 3.759 -4.826 -5.440 131 2HG LYS 20 1HG LYS 20 3.837 -3.682 -6.780 132 1HD LYS 20 2HD LYS 20 6.185 -5.391 -5.922 133 2HD LYS 20 1HD LYS 20 5.053 -5.866 -7.189 134 1HE LYS 20 2HE LYS 20 6.376 -4.714 -8.613 135 2HE LYS 20 1HE LYS 20 5.719 -3.255 -7.871 136 1HZ LYS 20 2HZ LYS 20 8.093 -4.714 -6.846 137 2HZ LYS 20 1HZ LYS 20 8.179 -3.366 -7.877 138 3HZ LYS 20 3HZ LYS 20 7.512 -3.204 -6.326 139 H THR 21 H THR 21 2.749 -1.470 -4.074 140 HA THR 21 HA THR 21 0.831 -1.647 -6.326 141 HB THR 21 HB THR 21 0.353 -3.228 -4.572 142 HG1 THR 21 HG1 THR 21 -1.489 -2.291 -5.372 143 1HG2 THR 21 1HG2 THR 21 1.211 -1.003 -2.909 144 2HG2 THR 21 3HG2 THR 21 -0.306 -1.692 -2.334 145 3HG2 THR 21 2HG2 THR 21 1.115 -2.720 -2.516 146 H CYS 22 H CYS 22 2.193 0.591 -4.224 147 HA CYS 22 HA CYS 22 0.422 2.688 -5.317 148 1HB CYS 22 2HB CYS 22 0.828 3.158 -2.458 149 2HB CYS 22 1HB CYS 22 -0.642 3.294 -3.416 150 H THR 23 H THR 23 1.229 4.900 -4.257 151 HA THR 23 HA THR 23 4.210 4.841 -4.360 152 HB THR 23 HB THR 23 2.392 7.150 -5.054 153 HG1 THR 23 HG1 THR 23 3.323 4.986 -6.531 154 1HG2 THR 23 3HG2 THR 23 5.233 6.853 -4.692 155 2HG2 THR 23 2HG2 THR 23 4.895 7.273 -6.372 156 3HG2 THR 23 1HG2 THR 23 4.316 8.311 -5.069 157 H LYS 24 H LYS 24 1.547 5.379 -2.465 158 HA LYS 24 HA LYS 24 3.174 6.641 -0.341 159 1HB LYS 24 2HB LYS 24 0.751 7.830 -1.669 160 2HB LYS 24 1HB LYS 24 1.038 8.150 0.038 161 1HG LYS 24 2HG LYS 24 3.445 8.460 -1.609 162 2HG LYS 24 1HG LYS 24 2.149 9.567 -2.062 163 1HD LYS 24 2HD LYS 24 2.177 9.558 0.752 164 2HD LYS 24 1HD LYS 24 3.870 9.642 0.263 165 1HE LYS 24 2HE LYS 24 1.648 11.472 -0.693 166 2HE LYS 24 1HE LYS 24 2.935 11.904 0.434 167 1HZ LYS 24 3HZ LYS 24 4.545 11.369 -1.332 168 2HZ LYS 24 2HZ LYS 24 3.258 11.107 -2.409 169 3HZ LYS 24 1HZ LYS 24 3.517 12.651 -1.750 170 HA PRO 25 HA PRO 25 0.717 4.031 2.284 171 1HB PRO 25 2HB PRO 25 0.415 5.625 4.493 172 2HB PRO 25 1HB PRO 25 1.931 4.804 4.080 173 1HG PRO 25 2HG PRO 25 1.221 7.694 3.800 174 2HG PRO 25 1HG PRO 25 2.805 6.947 4.071 175 1HD PRO 25 1HD PRO 25 1.884 7.919 1.608 176 2HD PRO 25 2HD PRO 25 3.236 6.788 1.818 177 H CYS 26 H CYS 26 -1.117 3.833 1.183 178 HA CYS 26 HA CYS 26 -3.228 5.644 0.839 179 1HB CYS 26 2HB CYS 26 -3.056 2.642 1.155 180 2HB CYS 26 1HB CYS 26 -4.612 3.432 0.949 181 H SER 27 H SER 27 -5.457 4.504 2.217 182 HA SER 27 HA SER 27 -4.953 5.631 4.875 183 1HB SER 27 2HB SER 27 -7.252 5.652 5.155 184 2HB SER 27 1HB SER 27 -7.150 5.714 3.399 185 HG SER 27 HG SER 27 -8.579 4.084 4.046 186 H CYS 28 H CYS 28 -3.639 2.960 3.966 187 HA CYS 28 HA CYS 28 -4.387 1.546 6.483 188 1HB CYS 28 2HB CYS 28 -4.384 -0.623 4.974 189 2HB CYS 28 1HB CYS 28 -5.851 0.339 5.165 190 H CYS 29 H CYS 29 -2.116 1.892 3.770 191 HA CYS 29 HA CYS 29 -0.309 -0.118 4.566 192 1HB CYS 29 2HB CYS 29 0.640 2.452 3.402 193 2HB CYS 29 1HB CYS 29 1.068 0.814 3.014 194 HA PRO 30 HA PRO 30 1.976 1.853 7.865 195 1HB PRO 30 2HB PRO 30 4.313 3.021 7.005 196 2HB PRO 30 1HB PRO 30 4.091 1.269 7.168 197 1HG PRO 30 2HG PRO 30 4.035 2.955 4.682 198 2HG PRO 30 1HG PRO 30 4.620 1.296 4.891 199 1HD PRO 30 1HD PRO 30 2.244 1.990 3.777 200 2HD PRO 30 2HD PRO 30 2.552 0.405 4.510 201 H LYS 31 HN LYS 31 2.220 3.840 9.060 202 HA LYS 31 HA LYS 31 0.849 6.130 7.865 203 1HB LYS 31 2HB LYS 31 1.299 7.167 10.130 204 2HB LYS 31 1HB LYS 31 0.397 5.652 10.187 205 1HG LYS 31 2HG LYS 31 3.164 4.986 10.219 206 2HG LYS 31 1HG LYS 31 2.918 6.265 11.409 207 1HD LYS 31 2HD LYS 31 2.070 4.724 12.813 208 2HD LYS 31 1HD LYS 31 0.725 4.507 11.692 209 1HE LYS 31 2HE LYS 31 1.472 2.462 11.131 210 2HE LYS 31 1HE LYS 31 3.041 3.129 10.678 211 1HZ LYS 31 3HZ LYS 31 2.811 3.113 13.480 212 2HZ LYS 31 2HZ LYS 31 2.425 1.564 12.896 213 3HZ LYS 31 1HZ LYS 31 3.918 2.276 12.506 Start of MODEL 18 Raw file had 213 H/Q atoms Start of MODEL 18 1 1H SER 1 1H SER 1 -6.032 6.758 1.541 2 2H SER 1 3H SER 1 -6.813 8.008 0.704 3 3H SER 1 2H SER 1 -7.378 7.529 2.232 4 HA SER 1 HA SER 1 -8.372 5.635 1.461 5 1HB SER 1 2HB SER 1 -9.839 6.903 0.285 6 2HB SER 1 1HB SER 1 -8.564 7.962 -0.309 7 HG SER 1 HG SER 1 -9.352 6.900 -2.070 8 HA PRO 2 HA PRO 2 -5.420 3.233 -0.699 9 1HB PRO 2 2HB PRO 2 -6.586 0.848 0.040 10 2HB PRO 2 1HB PRO 2 -5.409 1.754 0.990 11 1HG PRO 2 2HG PRO 2 -8.256 1.414 1.520 12 2HG PRO 2 1HG PRO 2 -7.009 2.111 2.560 13 1HD PRO 2 1HD PRO 2 -9.006 3.482 0.986 14 2HD PRO 2 2HD PRO 2 -7.837 4.138 2.147 15 H CYS 3 H CYS 3 -5.239 2.153 -2.581 16 HA CYS 3 HA CYS 3 -7.204 2.729 -4.511 17 1HB CYS 3 2HB CYS 3 -5.849 1.169 -5.991 18 2HB CYS 3 1HB CYS 3 -5.000 2.516 -5.282 19 H GLN 4 H GLN 4 -7.585 0.577 -6.091 20 HA GLN 4 HA GLN 4 -9.779 -0.750 -4.671 21 1HB GLN 4 2HB GLN 4 -10.322 -1.688 -6.848 22 2HB GLN 4 1HB GLN 4 -9.996 0.040 -6.990 23 1HG GLN 4 2HG GLN 4 -7.502 -0.943 -7.373 24 2HG GLN 4 1HG GLN 4 -8.459 -2.265 -8.044 25 1HE2 GLN 4 2HE2 GLN 4 -7.858 0.810 -10.402 26 2HE2 GLN 4 1HE2 GLN 4 -6.831 0.269 -9.164 27 H LYS 5 H LYS 5 -6.832 -1.452 -4.196 28 HA LYS 5 HA LYS 5 -7.274 -4.384 -4.131 29 1HB LYS 5 2HB LYS 5 -5.325 -2.947 -5.803 30 2HB LYS 5 1HB LYS 5 -4.642 -4.267 -4.853 31 1HG LYS 5 2HG LYS 5 -7.086 -5.235 -5.892 32 2HG LYS 5 1HG LYS 5 -6.279 -4.413 -7.228 33 1HD LYS 5 2HD LYS 5 -4.190 -5.697 -6.666 34 2HD LYS 5 1HD LYS 5 -5.134 -6.614 -5.491 35 1HE LYS 5 2HE LYS 5 -6.454 -6.484 -8.089 36 2HE LYS 5 1HE LYS 5 -4.856 -7.226 -8.193 37 1HZ LYS 5 1HZ LYS 5 -6.323 -8.111 -5.907 38 2HZ LYS 5 3HZ LYS 5 -7.145 -8.446 -7.352 39 3HZ LYS 5 2HZ LYS 5 -5.563 -9.021 -7.124 40 H CYS 6 H CYS 6 -6.617 -1.748 -2.446 41 HA CYS 6 HA CYS 6 -4.427 -2.885 -0.798 42 1HB CYS 6 2HB CYS 6 -5.280 -0.253 -1.633 43 2HB CYS 6 1HB CYS 6 -5.181 -0.325 0.115 44 H THR 7 H THR 7 -7.853 -2.228 -0.782 45 HA THR 7 HA THR 7 -8.334 -1.917 1.956 46 HB THR 7 HB THR 7 -9.965 -3.399 -0.106 47 HG1 THR 7 HG1 THR 7 -9.974 -0.806 1.007 48 1HG2 THR 7 2HG2 THR 7 -10.449 -2.874 2.805 49 2HG2 THR 7 1HG2 THR 7 -11.814 -2.840 1.689 50 3HG2 THR 7 3HG2 THR 7 -10.842 -4.303 1.848 51 H SER 8 H SER 8 -9.353 -5.026 0.777 52 HA SER 8 HA SER 8 -8.072 -6.219 3.159 53 1HB SER 8 2HB SER 8 -9.225 -8.331 2.019 54 2HB SER 8 1HB SER 8 -10.184 -7.171 2.934 55 HG SER 8 HG SER 8 -10.176 -7.739 0.259 56 H GLY 9 H GLY 9 -6.549 -5.122 0.830 57 1HA GLY 9 2HA GLY 9 -4.944 -7.579 0.364 58 2HA GLY 9 1HA GLY 9 -5.570 -6.768 -1.067 59 H CYS 10 H CYS 10 -4.217 -5.344 1.943 60 HA CYS 10 HA CYS 10 -2.643 -3.473 0.379 61 1HB CYS 10 2HB CYS 10 -3.412 -3.046 2.752 62 2HB CYS 10 1HB CYS 10 -2.214 -4.226 3.286 63 H LYS 11 H LYS 11 -1.137 -4.418 -0.934 64 HA LYS 11 HA LYS 11 0.367 -6.772 -0.084 65 1HB LYS 11 2HB LYS 11 1.097 -5.028 -2.430 66 2HB LYS 11 1HB LYS 11 1.318 -6.766 -2.240 67 1HG LYS 11 2HG LYS 11 -1.105 -7.114 -2.359 68 2HG LYS 11 1HG LYS 11 -1.367 -5.375 -2.479 69 1HD LYS 11 2HD LYS 11 -0.768 -5.305 -4.671 70 2HD LYS 11 1HD LYS 11 0.548 -6.459 -4.444 71 1HE LYS 11 2HE LYS 11 -1.463 -8.158 -4.086 72 2HE LYS 11 1HE LYS 11 -2.339 -6.968 -5.050 73 1HZ LYS 11 3HZ LYS 11 0.267 -7.587 -6.089 74 2HZ LYS 11 2HZ LYS 11 -0.763 -8.937 -6.036 75 3HZ LYS 11 1HZ LYS 11 -1.232 -7.540 -6.881 76 H CYS 12 H CYS 12 0.780 -3.384 0.367 77 HA CYS 12 HA CYS 12 3.664 -3.502 0.455 78 1HB CYS 12 2HB CYS 12 2.060 -1.234 1.522 79 2HB CYS 12 1HB CYS 12 3.534 -1.231 0.608 80 H ALA 13 H ALA 13 4.712 -4.226 2.220 81 HA ALA 13 HA ALA 13 3.364 -4.062 4.874 82 1HB ALA 13 1HB ALA 13 4.796 -6.131 3.699 83 2HB ALA 13 3HB ALA 13 5.986 -5.384 4.764 84 3HB ALA 13 2HB ALA 13 4.462 -5.978 5.424 85 H THR 14 H THR 14 5.865 -2.791 2.894 86 HA THR 14 HA THR 14 6.570 -0.823 4.980 87 HB THR 14 HB THR 14 8.687 -2.397 3.471 88 HG1 THR 14 HG1 THR 14 8.993 -3.499 5.311 89 1HG2 THR 14 2HG2 THR 14 8.712 0.127 4.778 90 2HG2 THR 14 1HG2 THR 14 9.603 -1.001 5.801 91 3HG2 THR 14 3HG2 THR 14 10.085 -0.765 4.121 92 H LYS 15 H LYS 15 7.265 1.172 3.999 93 HA LYS 15 HA LYS 15 6.142 1.960 1.607 94 1HB LYS 15 2HB LYS 15 7.629 3.835 1.580 95 2HB LYS 15 1HB LYS 15 7.415 3.413 3.279 96 1HG LYS 15 2HG LYS 15 9.555 1.825 2.462 97 2HG LYS 15 1HG LYS 15 9.839 3.370 1.658 98 1HD LYS 15 2HD LYS 15 9.690 4.560 3.766 99 2HD LYS 15 1HD LYS 15 9.216 3.086 4.611 100 1HE LYS 15 2HE LYS 15 11.445 2.928 5.065 101 2HE LYS 15 1HE LYS 15 11.531 2.266 3.434 102 1HZ LYS 15 2HZ LYS 15 11.813 5.147 4.089 103 2HZ LYS 15 1HZ LYS 15 13.119 4.091 3.839 104 3HZ LYS 15 3HZ LYS 15 12.043 4.420 2.570 105 H GLU 16 H GLU 16 9.087 0.061 1.967 106 HA GLU 16 HA GLU 16 10.167 0.411 -0.636 107 1HB GLU 16 2HB GLU 16 11.455 -0.852 0.948 108 2HB GLU 16 1HB GLU 16 10.137 -1.998 1.201 109 1HG GLU 16 2HG GLU 16 10.892 -3.268 -0.496 110 2HG GLU 16 1HG GLU 16 10.728 -1.903 -1.601 111 H GLU 17 H GLU 17 7.894 -2.089 0.522 112 HA GLU 17 HA GLU 17 7.312 -3.109 -2.104 113 1HB GLU 17 2HB GLU 17 5.447 -3.236 0.266 114 2HB GLU 17 1HB GLU 17 5.644 -4.416 -1.029 115 1HG GLU 17 2HG GLU 17 8.078 -4.634 -0.185 116 2HG GLU 17 1HG GLU 17 7.501 -3.820 1.269 117 H CYS 18 H CYS 18 6.104 -0.432 -0.224 118 HA CYS 18 HA CYS 18 3.602 -0.049 -1.584 119 1HB CYS 18 2HB CYS 18 4.387 1.072 0.548 120 2HB CYS 18 1HB CYS 18 5.328 2.147 -0.469 121 H SER 19 H SER 19 6.882 0.822 -2.267 122 HA SER 19 HA SER 19 6.317 2.778 -4.326 123 1HB SER 19 2HB SER 19 8.563 2.150 -2.994 124 2HB SER 19 1HB SER 19 8.829 1.170 -4.433 125 HG SER 19 HG SER 19 9.655 3.241 -4.755 126 H LYS 20 H LYS 20 5.706 -0.473 -4.210 127 HA LYS 20 HA LYS 20 5.988 -0.756 -7.151 128 1HB LYS 20 2HB LYS 20 7.491 -2.275 -6.115 129 2HB LYS 20 1HB LYS 20 6.318 -2.698 -4.867 130 1HG LYS 20 2HG LYS 20 5.020 -3.986 -6.344 131 2HG LYS 20 1HG LYS 20 5.719 -3.222 -7.773 132 1HD LYS 20 2HD LYS 20 6.646 -5.471 -7.523 133 2HD LYS 20 1HD LYS 20 7.910 -4.279 -7.221 134 1HE LYS 20 2HE LYS 20 6.667 -4.693 -4.730 135 2HE LYS 20 1HE LYS 20 6.854 -6.299 -5.435 136 1HZ LYS 20 2HZ LYS 20 9.055 -4.320 -5.394 137 2HZ LYS 20 1HZ LYS 20 8.799 -5.417 -4.122 138 3HZ LYS 20 3HZ LYS 20 9.152 -5.992 -5.678 139 H THR 21 H THR 21 3.751 -0.248 -4.767 140 HA THR 21 HA THR 21 1.678 -1.743 -6.294 141 HB THR 21 HB THR 21 1.784 -1.306 -3.311 142 HG1 THR 21 HG1 THR 21 2.772 -3.136 -3.372 143 1HG2 THR 21 2HG2 THR 21 -0.287 -2.690 -5.033 144 2HG2 THR 21 1HG2 THR 21 -0.281 -2.662 -3.269 145 3HG2 THR 21 3HG2 THR 21 -0.510 -1.165 -4.175 146 H CYS 22 H CYS 22 2.605 1.157 -4.798 147 HA CYS 22 HA CYS 22 0.330 2.570 -6.032 148 1HB CYS 22 2HB CYS 22 0.810 3.378 -3.213 149 2HB CYS 22 1HB CYS 22 -0.687 3.372 -4.139 150 H THR 23 H THR 23 0.696 5.032 -4.868 151 HA THR 23 HA THR 23 3.532 5.663 -5.542 152 HB THR 23 HB THR 23 1.143 7.471 -5.901 153 HG1 THR 23 HG1 THR 23 1.169 5.571 -7.266 154 1HG2 THR 23 1HG2 THR 23 3.439 8.495 -5.621 155 2HG2 THR 23 3HG2 THR 23 3.922 7.650 -7.092 156 3HG2 THR 23 2HG2 THR 23 2.651 8.873 -7.154 157 H LYS 24 H LYS 24 1.193 5.680 -3.179 158 HA LYS 24 HA LYS 24 2.925 7.162 -1.346 159 1HB LYS 24 2HB LYS 24 1.599 9.035 -0.978 160 2HB LYS 24 1HB LYS 24 1.313 8.775 -2.688 161 1HG LYS 24 2HG LYS 24 -0.523 7.416 -0.741 162 2HG LYS 24 1HG LYS 24 -0.717 9.140 -1.025 163 1HD LYS 24 2HD LYS 24 -1.805 8.690 -2.932 164 2HD LYS 24 1HD LYS 24 -0.347 7.925 -3.565 165 1HE LYS 24 2HE LYS 24 -1.116 5.872 -2.131 166 2HE LYS 24 1HE LYS 24 -2.695 6.659 -2.177 167 1HZ LYS 24 3HZ LYS 24 -1.245 6.441 -4.697 168 2HZ LYS 24 2HZ LYS 24 -1.885 5.004 -4.056 169 3HZ LYS 24 1HZ LYS 24 -2.908 6.319 -4.388 170 HA PRO 25 HA PRO 25 0.848 4.703 1.725 171 1HB PRO 25 2HB PRO 25 0.315 6.466 3.752 172 2HB PRO 25 1HB PRO 25 1.950 5.900 3.367 173 1HG PRO 25 2HG PRO 25 0.732 8.564 2.875 174 2HG PRO 25 1HG PRO 25 2.439 8.121 3.027 175 1HD PRO 25 1HD PRO 25 1.019 8.625 0.615 176 2HD PRO 25 2HD PRO 25 2.670 7.981 0.752 177 H CYS 26 H CYS 26 -0.970 4.076 0.722 178 HA CYS 26 HA CYS 26 -3.364 5.546 0.372 179 1HB CYS 26 2HB CYS 26 -2.651 2.637 0.705 180 2HB CYS 26 1HB CYS 26 -4.333 3.115 0.657 181 H SER 27 H SER 27 -5.291 4.066 1.943 182 HA SER 27 HA SER 27 -4.761 5.350 4.546 183 1HB SER 27 2HB SER 27 -7.044 5.355 3.396 184 2HB SER 27 1HB SER 27 -7.157 3.650 3.822 185 HG SER 27 HG SER 27 -8.059 5.225 5.363 186 H CYS 28 H CYS 28 -3.198 2.895 3.553 187 HA CYS 28 HA CYS 28 -3.577 1.377 6.089 188 1HB CYS 28 2HB CYS 28 -3.429 -0.769 4.556 189 2HB CYS 28 1HB CYS 28 -4.983 0.005 4.873 190 H CYS 29 H CYS 29 -1.575 1.957 3.190 191 HA CYS 29 HA CYS 29 0.491 0.174 3.869 192 1HB CYS 29 2HB CYS 29 1.074 2.812 2.618 193 2HB CYS 29 1HB CYS 29 1.654 1.227 2.214 194 HA PRO 30 HA PRO 30 2.782 2.428 6.977 195 1HB PRO 30 2HB PRO 30 4.884 3.875 5.951 196 2HB PRO 30 1HB PRO 30 4.902 2.111 6.134 197 1HG PRO 30 2HG PRO 30 4.464 3.746 3.654 198 2HG PRO 30 1HG PRO 30 5.254 2.171 3.828 199 1HD PRO 30 1HD PRO 30 2.738 2.563 2.881 200 2HD PRO 30 2HD PRO 30 3.287 1.035 3.590 201 H LYS 31 HN LYS 31 2.880 4.440 8.144 202 HA LYS 31 HA LYS 31 1.915 6.845 6.664 203 1HB LYS 31 2HB LYS 31 0.603 7.281 8.901 204 2HB LYS 31 1HB LYS 31 -0.087 6.198 7.690 205 1HG LYS 31 2HG LYS 31 0.866 4.257 8.874 206 2HG LYS 31 1HG LYS 31 1.560 5.334 10.087 207 1HD LYS 31 2HD LYS 31 -0.446 4.646 11.096 208 2HD LYS 31 1HD LYS 31 -0.884 6.196 10.375 209 1HE LYS 31 2HE LYS 31 -2.620 4.903 9.570 210 2HE LYS 31 1HE LYS 31 -1.447 4.649 8.278 211 1HZ LYS 31 3HZ LYS 31 -0.671 2.670 9.564 212 2HZ LYS 31 2HZ LYS 31 -2.023 2.866 10.575 213 3HZ LYS 31 1HZ LYS 31 -2.235 2.533 8.922 No H/Q in entry = 213
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