NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
3368 | 1dmf | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 168 H/Q atoms Start of MODEL 1 1 1H PRO 1 1H PRO 1 -13.621 3.498 1.341 2 2H PRO 1 2H PRO 1 -13.175 4.959 2.088 3 HA PRO 1 HA PRO 1 -11.704 3.910 3.358 4 1HB PRO 1 2HB PRO 1 -13.194 1.712 4.441 5 2HB PRO 1 1HB PRO 1 -12.760 3.232 5.236 6 1HG PRO 1 2HG PRO 1 -15.339 2.406 4.292 7 2HG PRO 1 1HG PRO 1 -14.903 3.916 5.105 8 1HD PRO 1 1HD PRO 1 -15.582 3.549 2.353 9 2HD PRO 1 2HD PRO 1 -15.102 5.044 3.163 10 H GLY 2 H GLY 2 -10.521 3.107 1.519 11 1HA GLY 2 2HA GLY 2 -11.067 0.260 0.804 12 2HA GLY 2 1HA GLY 2 -10.153 1.389 -0.198 13 HA PRO 3 HA PRO 3 -7.019 -0.998 2.134 14 1HB PRO 3 2HB PRO 3 -5.443 -1.475 -0.067 15 2HB PRO 3 1HB PRO 3 -6.790 -2.521 0.416 16 1HG PRO 3 2HG PRO 3 -6.640 -0.579 -1.840 17 2HG PRO 3 1HG PRO 3 -7.647 -2.026 -1.671 18 1HD PRO 3 1HD PRO 3 -8.496 0.656 -1.290 19 2HD PRO 3 2HD PRO 3 -9.402 -0.807 -0.845 20 H CYS 4 H CYS 4 -4.358 -0.628 1.246 21 HA CYS 4 HA CYS 4 -4.025 2.275 1.789 22 1HB CYS 4 2HB CYS 4 -1.528 1.546 1.878 23 2HB CYS 4 1HB CYS 4 -2.548 1.104 3.237 24 H CYS 5 H CYS 5 -2.515 -0.145 -0.393 25 HA CYS 5 HA CYS 5 -1.671 2.009 -2.184 26 1HB CYS 5 2HB CYS 5 -1.275 -0.984 -2.294 27 2HB CYS 5 1HB CYS 5 -0.635 0.151 -3.486 28 H ASN 6 H ASN 6 -4.328 2.161 -2.240 29 HA ASN 6 HA ASN 6 -5.340 0.516 -4.490 30 1HB ASN 6 2HB ASN 6 -6.648 1.518 -2.327 31 2HB ASN 6 1HB ASN 6 -6.903 2.841 -3.465 32 1HD2 ASN 6 2HD2 ASN 6 -8.514 0.446 -5.839 33 2HD2 ASN 6 1HD2 ASN 6 -7.153 1.458 -5.898 34 H ASP 7 H ASP 7 -3.999 3.576 -3.678 35 HA ASP 7 HA ASP 7 -3.535 4.243 -6.465 36 1HB ASP 7 2HB ASP 7 -5.922 5.103 -5.819 37 2HB ASP 7 1HB ASP 7 -5.049 6.314 -4.879 38 H LYS 8 H LYS 8 -2.164 3.750 -3.785 39 HA LYS 8 HA LYS 8 -0.293 5.992 -4.017 40 1HB LYS 8 2HB LYS 8 -0.495 6.808 -1.772 41 2HB LYS 8 1HB LYS 8 -2.104 6.828 -2.486 42 1HG LYS 8 2HG LYS 8 -1.883 4.267 -1.323 43 2HG LYS 8 1HG LYS 8 -1.151 5.355 -0.141 44 1HD LYS 8 2HD LYS 8 -3.781 6.056 -1.443 45 2HD LYS 8 1HD LYS 8 -3.726 4.980 -0.045 46 1HE LYS 8 2HE LYS 8 -2.811 6.648 1.353 47 2HE LYS 8 1HE LYS 8 -2.303 7.640 -0.015 48 1HZ LYS 8 2HZ LYS 8 -4.624 8.043 -0.542 49 2HZ LYS 8 1HZ LYS 8 -5.112 7.090 0.778 50 3HZ LYS 8 3HZ LYS 8 -4.276 8.541 1.045 51 H CYS 9 H CYS 9 1.374 4.388 -4.379 52 HA CYS 9 HA CYS 9 1.721 2.206 -2.491 53 1HB CYS 9 2HB CYS 9 2.873 2.384 -4.794 54 2HB CYS 9 1HB CYS 9 3.997 3.499 -4.011 55 H VAL 10 H VAL 10 1.713 2.903 -0.435 56 HA VAL 10 HA VAL 10 3.256 5.325 0.362 57 HB VAL 10 HB VAL 10 1.931 4.726 2.551 58 1HG1 VAL 10 1HG1 VAL 10 0.916 6.054 0.046 59 2HG1 VAL 10 3HG1 VAL 10 -0.022 6.070 1.540 60 3HG1 VAL 10 2HG1 VAL 10 1.575 6.816 1.494 61 1HG2 VAL 10 2HG2 VAL 10 1.033 2.601 1.577 62 2HG2 VAL 10 1HG2 VAL 10 -0.243 3.709 2.082 63 3HG2 VAL 10 3HG2 VAL 10 0.174 3.563 0.381 64 H CYS 11 H CYS 11 4.471 2.614 -0.142 65 HA CYS 11 HA CYS 11 5.179 1.788 2.581 66 1HB CYS 11 2HB CYS 11 4.939 0.480 0.243 67 2HB CYS 11 1HB CYS 11 6.674 0.788 0.234 68 H GLN 12 H GLN 12 6.477 3.565 -0.121 69 HA GLN 12 HA GLN 12 9.165 3.784 0.541 70 1HB GLN 12 2HB GLN 12 7.373 5.172 -1.142 71 2HB GLN 12 1HB GLN 12 8.177 6.395 -0.159 72 1HG GLN 12 2HG GLN 12 10.374 5.459 -0.792 73 2HG GLN 12 1HG GLN 12 9.565 4.251 -1.793 74 1HE2 GLN 12 2HE2 GLN 12 9.832 8.117 -3.110 75 2HE2 GLN 12 1HE2 GLN 12 10.228 7.739 -1.503 76 H GLU 13 H GLU 13 6.445 5.014 2.202 77 HA GLU 13 HA GLU 13 8.294 6.272 4.170 78 1HB GLU 13 2HB GLU 13 7.173 8.084 3.076 79 2HB GLU 13 1HB GLU 13 5.617 7.255 3.159 80 1HG GLU 13 2HG GLU 13 5.229 8.139 5.171 81 2HG GLU 13 1HG GLU 13 6.705 7.402 5.792 82 H GLY 14 H GLY 14 4.865 6.257 4.719 83 1HA GLY 14 2HA GLY 14 4.793 3.680 6.087 84 2HA GLY 14 1HA GLY 14 4.834 5.053 7.198 85 H GLY 15 H GLY 15 3.318 5.167 4.040 86 1HA GLY 15 2HA GLY 15 0.789 5.942 5.319 87 2HA GLY 15 1HA GLY 15 1.165 6.057 3.606 88 H CYS 16 H CYS 16 2.085 2.986 4.074 89 HA CYS 16 HA CYS 16 -0.116 1.856 2.792 90 1HB CYS 16 2HB CYS 16 2.199 0.824 4.381 91 2HB CYS 16 1HB CYS 16 0.856 -0.250 4.080 92 H LYS 17 H LYS 17 -0.998 -0.322 4.173 93 HA LYS 17 HA LYS 17 -1.922 0.385 6.858 94 1HB LYS 17 2HB LYS 17 -4.269 0.519 6.376 95 2HB LYS 17 1HB LYS 17 -3.475 1.622 5.251 96 1HG LYS 17 2HG LYS 17 -4.498 0.507 3.579 97 2HG LYS 17 1HG LYS 17 -3.447 -0.860 3.949 98 1HD LYS 17 2HD LYS 17 -5.495 -1.891 4.211 99 2HD LYS 17 1HD LYS 17 -5.283 -1.276 5.848 100 1HE LYS 17 2HE LYS 17 -6.636 0.390 3.735 101 2HE LYS 17 1HE LYS 17 -7.538 -0.806 4.665 102 1HZ LYS 17 3HZ LYS 17 -5.882 1.327 5.890 103 2HZ LYS 17 2HZ LYS 17 -7.554 1.465 5.628 104 3HZ LYS 17 1HZ LYS 17 -6.952 0.277 6.682 105 H ALA 18 H ALA 18 -3.985 -1.416 7.143 106 HA ALA 18 HA ALA 18 -2.563 -3.975 6.875 107 1HB ALA 18 2HB ALA 18 -4.515 -2.894 8.637 108 2HB ALA 18 1HB ALA 18 -5.247 -4.291 7.847 109 3HB ALA 18 3HB ALA 18 -3.732 -4.472 8.732 110 H GLY 19 H GLY 19 -3.230 -2.946 4.358 111 1HA GLY 19 2HA GLY 19 -4.856 -5.130 3.296 112 2HA GLY 19 1HA GLY 19 -5.594 -3.538 3.099 113 H CYS 20 H CYS 20 -2.315 -4.930 2.740 114 HA CYS 20 HA CYS 20 -1.778 -3.108 0.512 115 1HB CYS 20 2HB CYS 20 -0.198 -3.987 2.432 116 2HB CYS 20 1HB CYS 20 0.039 -5.334 1.325 117 H GLN 21 H GLN 21 -2.904 -3.746 -1.321 118 HA GLN 21 HA GLN 21 -2.700 -6.596 -2.178 119 1HB GLN 21 2HB GLN 21 -4.383 -4.284 -3.204 120 2HB GLN 21 1HB GLN 21 -4.355 -5.886 -3.942 121 1HG GLN 21 2HG GLN 21 -4.939 -5.564 -1.004 122 2HG GLN 21 1HG GLN 21 -6.218 -5.364 -2.201 123 1HE2 GLN 21 2HE2 GLN 21 -6.051 -8.984 -1.179 124 2HE2 GLN 21 1HE2 GLN 21 -6.271 -7.535 -0.325 125 H CYS 22 H CYS 22 -1.633 -3.380 -2.814 126 HA CYS 22 HA CYS 22 -0.767 -3.388 -5.446 127 1HB CYS 22 2HB CYS 22 -0.450 -1.383 -4.377 128 2HB CYS 22 1HB CYS 22 0.027 -2.138 -2.875 129 H THR 23 H THR 23 1.526 -3.631 -6.226 130 HA THR 23 HA THR 23 3.019 -5.810 -4.843 131 HB THR 23 HB THR 23 1.916 -7.057 -6.519 132 HG1 THR 23 HG1 THR 23 4.005 -7.539 -6.809 133 1HG2 THR 23 3HG2 THR 23 2.258 -4.563 -8.173 134 2HG2 THR 23 2HG2 THR 23 1.901 -6.114 -8.934 135 3HG2 THR 23 1HG2 THR 23 0.772 -5.422 -7.768 136 H SER 24 H SER 24 3.880 -3.318 -4.498 137 HA SER 24 HA SER 24 6.327 -3.195 -6.151 138 1HB SER 24 2HB SER 24 4.090 -1.377 -6.473 139 2HB SER 24 1HB SER 24 5.523 -0.506 -5.935 140 HG SER 24 HG SER 24 5.844 -2.444 -7.914 141 H CYS 25 H CYS 25 5.385 -3.650 -3.290 142 HA CYS 25 HA CYS 25 7.499 -2.145 -2.022 143 1HB CYS 25 2HB CYS 25 6.165 -1.296 -0.222 144 2HB CYS 25 1HB CYS 25 5.596 -0.615 -1.727 145 NH1 ARG 26 NH2 ARG 26 12.481 -6.399 -1.098 146 NH2 ARG 26 NH1 ARG 26 12.765 -6.098 1.123 147 H ARG 26 H ARG 26 8.460 -3.596 -0.853 148 HA ARG 26 HA ARG 26 7.213 -6.207 -0.312 149 1HB ARG 26 2HB ARG 26 9.809 -5.510 -0.864 150 2HB ARG 26 1HB ARG 26 9.856 -5.589 0.898 151 1HG ARG 26 2HG ARG 26 8.384 -7.839 0.179 152 2HG ARG 26 1HG ARG 26 9.653 -7.760 -1.045 153 1HD ARG 26 2HD ARG 26 10.365 -7.362 1.845 154 2HD ARG 26 1HD ARG 26 10.121 -8.997 1.228 155 HE ARG 26 HE ARG 26 12.192 -8.797 0.135 156 1HH1 ARG 26 1HH2 ARG 26 12.146 -6.951 -1.861 157 2HH1 ARG 26 2HH2 ARG 26 12.934 -5.525 -1.274 158 1HH2 ARG 26 2HH1 ARG 26 12.647 -6.420 2.062 159 2HH2 ARG 26 1HH1 ARG 26 13.218 -5.224 0.947 160 H CYS 27 H CYS 27 5.627 -5.160 0.915 161 HA CYS 27 HA CYS 27 5.816 -3.530 3.138 162 1HB CYS 27 2HB CYS 27 3.875 -4.986 1.780 163 2HB CYS 27 1HB CYS 27 3.834 -5.665 3.394 164 H SER 28 HN SER 28 5.073 -6.969 3.426 165 HA SER 28 HA SER 28 6.640 -7.028 5.971 166 1HB SER 28 2HB SER 28 4.523 -8.926 4.916 167 2HB SER 28 1HB SER 28 5.358 -9.099 6.457 168 HG SER 28 HG SER 28 3.559 -7.989 6.957 Start of MODEL 2 Raw file had 168 H/Q atoms Start of MODEL 2 1 1H PRO 1 1H PRO 1 -11.914 0.315 -0.951 2 2H PRO 1 2H PRO 1 -13.140 1.436 -0.586 3 HA PRO 1 HA PRO 1 -13.722 0.269 1.199 4 1HB PRO 1 2HB PRO 1 -13.999 -2.400 0.191 5 2HB PRO 1 1HB PRO 1 -15.281 -1.236 0.555 6 1HG PRO 1 2HG PRO 1 -14.364 -2.101 -2.018 7 2HG PRO 1 1HG PRO 1 -15.647 -0.939 -1.649 8 1HD PRO 1 1HD PRO 1 -13.042 -0.399 -2.709 9 2HD PRO 1 2HD PRO 1 -14.322 0.756 -2.323 10 H GLY 2 H GLY 2 -11.420 -1.524 -0.845 11 1HA GLY 2 2HA GLY 2 -9.735 -1.938 1.552 12 2HA GLY 2 1HA GLY 2 -10.262 -3.387 0.698 13 HA PRO 3 HA PRO 3 -7.259 -0.934 -2.163 14 1HB PRO 3 2HB PRO 3 -5.664 0.874 -0.831 15 2HB PRO 3 1HB PRO 3 -7.199 1.305 -1.605 16 1HG PRO 3 2HG PRO 3 -6.582 0.972 1.291 17 2HG PRO 3 1HG PRO 3 -7.823 1.972 0.519 18 1HD PRO 3 1HD PRO 3 -8.261 -0.520 1.779 19 2HD PRO 3 2HD PRO 3 -9.400 0.315 0.701 20 H CYS 4 H CYS 4 -4.480 -0.398 -1.479 21 HA CYS 4 HA CYS 4 -3.745 -3.135 -0.652 22 1HB CYS 4 2HB CYS 4 -1.369 -2.222 -1.105 23 2HB CYS 4 1HB CYS 4 -2.402 -2.508 -2.495 24 H CYS 5 H CYS 5 -2.435 0.098 0.253 25 HA CYS 5 HA CYS 5 -1.522 -1.026 2.786 26 1HB CYS 5 2HB CYS 5 -1.334 1.774 1.654 27 2HB CYS 5 1HB CYS 5 -0.596 1.252 3.169 28 H ASN 6 H ASN 6 -4.133 -1.339 2.962 29 HA ASN 6 HA ASN 6 -5.339 1.025 4.287 30 1HB ASN 6 2HB ASN 6 -6.426 -1.104 2.854 31 2HB ASN 6 1HB ASN 6 -6.740 -1.554 4.531 32 1HD2 ASN 6 2HD2 ASN 6 -8.251 2.111 3.429 33 2HD2 ASN 6 1HD2 ASN 6 -6.668 1.701 2.976 34 H ASP 7 H ASP 7 -3.765 -1.983 4.834 35 HA ASP 7 HA ASP 7 -3.221 -1.345 7.611 36 1HB ASP 7 2HB ASP 7 -5.059 -3.627 6.854 37 2HB ASP 7 1HB ASP 7 -4.118 -3.649 8.347 38 H LYS 8 H LYS 8 -1.937 -1.959 4.920 39 HA LYS 8 HA LYS 8 0.100 -3.768 5.991 40 1HB LYS 8 2HB LYS 8 -0.088 -5.502 4.395 41 2HB LYS 8 1HB LYS 8 -1.732 -5.221 4.956 42 1HG LYS 8 2HG LYS 8 -1.589 -3.477 2.826 43 2HG LYS 8 1HG LYS 8 -0.563 -4.795 2.260 44 1HD LYS 8 2HD LYS 8 -2.687 -6.162 3.352 45 2HD LYS 8 1HD LYS 8 -3.478 -4.735 2.685 46 1HE LYS 8 2HE LYS 8 -1.867 -5.296 0.617 47 2HE LYS 8 1HE LYS 8 -2.015 -6.922 1.281 48 1HZ LYS 8 3HZ LYS 8 -4.489 -5.424 1.092 49 2HZ LYS 8 2HZ LYS 8 -3.778 -5.833 -0.397 50 3HZ LYS 8 1HZ LYS 8 -4.172 -7.049 0.723 51 H CYS 9 H CYS 9 1.717 -2.177 5.613 52 HA CYS 9 HA CYS 9 1.881 -0.855 3.010 53 1HB CYS 9 2HB CYS 9 3.021 -0.045 5.182 54 2HB CYS 9 1HB CYS 9 4.226 -1.299 4.878 55 H VAL 10 H VAL 10 1.906 -2.355 1.410 56 HA VAL 10 HA VAL 10 3.634 -4.773 1.618 57 HB VAL 10 HB VAL 10 2.268 -5.185 -0.604 58 1HG1 VAL 10 1HG1 VAL 10 1.306 -5.537 2.237 59 2HG1 VAL 10 3HG1 VAL 10 0.531 -6.313 0.856 60 3HG1 VAL 10 2HG1 VAL 10 2.202 -6.700 1.261 61 1HG2 VAL 10 1HG2 VAL 10 1.136 -2.982 -0.518 62 2HG2 VAL 10 3HG2 VAL 10 -0.026 -4.304 -0.403 63 3HG2 VAL 10 2HG2 VAL 10 0.443 -3.420 1.039 64 H CYS 11 H CYS 11 4.615 -1.993 0.874 65 HA CYS 11 HA CYS 11 5.214 -2.349 -1.971 66 1HB CYS 11 2HB CYS 11 4.951 -0.213 -0.356 67 2HB CYS 11 1HB CYS 11 6.700 -0.406 -0.329 68 H GLN 12 H GLN 12 6.750 -2.751 1.152 69 HA GLN 12 HA GLN 12 9.416 -3.054 0.435 70 1HB GLN 12 2HB GLN 12 7.766 -3.850 2.654 71 2HB GLN 12 1HB GLN 12 8.891 -5.149 2.258 72 1HG GLN 12 2HG GLN 12 10.272 -3.916 3.623 73 2HG GLN 12 1HG GLN 12 10.595 -3.079 2.105 74 1HE2 GLN 12 2HE2 GLN 12 8.199 -1.236 4.901 75 2HE2 GLN 12 1HE2 GLN 12 8.353 -2.927 4.928 76 H GLU 13 H GLU 13 6.748 -5.021 -0.345 77 HA GLU 13 HA GLU 13 8.616 -6.906 -1.727 78 1HB GLU 13 2HB GLU 13 6.483 -8.489 -1.456 79 2HB GLU 13 1HB GLU 13 7.701 -8.368 -0.186 80 1HG GLU 13 2HG GLU 13 5.450 -6.399 -0.159 81 2HG GLU 13 1HG GLU 13 5.111 -8.051 0.357 82 H GLY 14 H GLY 14 5.197 -7.264 -2.107 83 1HA GLY 14 2HA GLY 14 4.954 -5.460 -4.389 84 2HA GLY 14 1HA GLY 14 5.052 -7.162 -4.854 85 H GLY 15 H GLY 15 3.621 -6.104 -1.846 86 1HA GLY 15 2HA GLY 15 1.112 -7.423 -2.600 87 2HA GLY 15 1HA GLY 15 1.531 -6.821 -1.002 88 H CYS 16 H CYS 16 2.236 -4.161 -2.777 89 HA CYS 16 HA CYS 16 0.001 -2.726 -1.918 90 1HB CYS 16 2HB CYS 16 2.200 -2.287 -3.890 91 2HB CYS 16 1HB CYS 16 0.784 -1.274 -4.015 92 H LYS 17 H LYS 17 -1.075 -1.351 -4.035 93 HA LYS 17 HA LYS 17 -2.162 -3.296 -5.984 94 1HB LYS 17 2HB LYS 17 -3.716 -2.068 -3.739 95 2HB LYS 17 1HB LYS 17 -4.514 -2.241 -5.302 96 1HG LYS 17 2HG LYS 17 -3.080 -4.521 -3.918 97 2HG LYS 17 1HG LYS 17 -4.808 -4.213 -3.738 98 1HD LYS 17 2HD LYS 17 -5.253 -5.164 -5.729 99 2HD LYS 17 1HD LYS 17 -4.049 -4.157 -6.535 100 1HE LYS 17 2HE LYS 17 -3.377 -6.463 -6.811 101 2HE LYS 17 1HE LYS 17 -2.272 -5.714 -5.658 102 1HZ LYS 17 1HZ LYS 17 -4.694 -7.212 -4.836 103 2HZ LYS 17 3HZ LYS 17 -3.170 -7.940 -4.999 104 3HZ LYS 17 2HZ LYS 17 -3.403 -6.703 -3.857 105 H ALA 18 H ALA 18 -4.180 -1.763 -7.074 106 HA ALA 18 HA ALA 18 -2.638 0.473 -8.245 107 1HB ALA 18 1HB ALA 18 -4.265 -1.333 -9.414 108 2HB ALA 18 3HB ALA 18 -5.443 -0.062 -9.087 109 3HB ALA 18 2HB ALA 18 -4.022 0.285 -10.071 110 H GLY 19 H GLY 19 -3.521 0.763 -5.514 111 1HA GLY 19 2HA GLY 19 -4.894 3.332 -5.752 112 2HA GLY 19 1HA GLY 19 -5.847 2.095 -4.922 113 H CYS 20 H CYS 20 -2.453 3.197 -4.932 114 HA CYS 20 HA CYS 20 -2.096 2.458 -2.155 115 1HB CYS 20 2HB CYS 20 -0.346 2.571 -4.067 116 2HB CYS 20 1HB CYS 20 -0.274 4.291 -3.687 117 H GLN 21 H GLN 21 -3.179 3.646 -0.635 118 HA GLN 21 HA GLN 21 -3.329 6.599 -0.932 119 1HB GLN 21 2HB GLN 21 -4.809 4.532 0.580 120 2HB GLN 21 1HB GLN 21 -4.490 6.010 1.488 121 1HG GLN 21 2HG GLN 21 -5.290 6.803 -1.117 122 2HG GLN 21 1HG GLN 21 -6.432 5.569 -0.582 123 1HE2 GLN 21 2HE2 GLN 21 -8.096 7.857 1.499 124 2HE2 GLN 21 1HE2 GLN 21 -8.171 6.478 0.513 125 H CYS 22 H CYS 22 -1.972 4.046 1.053 126 HA CYS 22 HA CYS 22 -0.863 5.422 3.204 127 1HB CYS 22 2HB CYS 22 -0.569 3.085 3.225 128 2HB CYS 22 1HB CYS 22 -0.074 3.055 1.545 129 H THR 23 H THR 23 1.176 6.452 3.509 130 HA THR 23 HA THR 23 2.608 7.275 1.021 131 HB THR 23 HB THR 23 3.025 9.424 2.563 132 HG1 THR 23 HG1 THR 23 1.456 8.213 4.064 133 1HG2 THR 23 2HG2 THR 23 0.799 8.722 0.683 134 2HG2 THR 23 1HG2 THR 23 0.835 10.318 1.432 135 3HG2 THR 23 3HG2 THR 23 2.180 9.786 0.423 136 H SER 24 H SER 24 3.504 5.157 2.241 137 HA SER 24 HA SER 24 5.942 6.078 3.655 138 1HB SER 24 2HB SER 24 5.606 4.842 5.564 139 2HB SER 24 1HB SER 24 3.918 5.150 5.163 140 HG SER 24 HG SER 24 3.687 3.100 4.798 141 H CYS 25 H CYS 25 5.416 5.011 0.937 142 HA CYS 25 HA CYS 25 7.459 3.015 0.938 143 1HB CYS 25 2HB CYS 25 6.153 1.600 -0.668 144 2HB CYS 25 1HB CYS 25 5.687 1.441 1.007 145 NH1 ARG 26 NH1 ARG 26 13.031 7.248 -0.433 146 NH2 ARG 26 NH2 ARG 26 11.117 8.392 -0.802 147 H ARG 26 H ARG 26 8.265 2.903 -1.107 148 HA ARG 26 HA ARG 26 8.077 5.396 -2.647 149 1HB ARG 26 2HB ARG 26 9.797 3.089 -3.520 150 2HB ARG 26 1HB ARG 26 10.136 4.816 -3.604 151 1HG ARG 26 2HG ARG 26 9.838 4.047 -0.842 152 2HG ARG 26 1HG ARG 26 11.005 2.982 -1.622 153 1HD ARG 26 2HD ARG 26 12.490 4.654 -1.269 154 2HD ARG 26 1HD ARG 26 11.700 5.451 -2.630 155 HE ARG 26 HE ARG 26 10.281 6.003 -0.186 156 1HH1 ARG 26 2HH1 ARG 26 13.512 6.379 -0.319 157 2HH1 ARG 26 1HH1 ARG 26 13.535 8.110 -0.375 158 1HH2 ARG 26 1HH2 ARG 26 10.131 8.399 -0.971 159 2HH2 ARG 26 2HH2 ARG 26 11.620 9.254 -0.744 160 H CYS 27 H CYS 27 5.962 5.053 -3.399 161 HA CYS 27 HA CYS 27 5.454 2.691 -5.125 162 1HB CYS 27 2HB CYS 27 3.986 4.110 -3.229 163 2HB CYS 27 1HB CYS 27 3.336 4.677 -4.756 164 H SER 28 HN SER 28 4.428 6.070 -5.206 165 HA SER 28 HA SER 28 5.386 6.282 -8.032 166 1HB SER 28 2HB SER 28 2.874 7.705 -7.418 167 2HB SER 28 1HB SER 28 3.329 6.795 -8.856 168 HG SER 28 HG SER 28 1.768 6.027 -6.879 Start of MODEL 3 Raw file had 168 H/Q atoms Start of MODEL 3 1 1H PRO 1 1H PRO 1 -11.664 7.287 4.301 2 2H PRO 1 2H PRO 1 -10.788 7.862 5.641 3 HA PRO 1 HA PRO 1 -9.652 5.969 5.754 4 1HB PRO 1 2HB PRO 1 -11.696 3.960 5.698 5 2HB PRO 1 1HB PRO 1 -10.796 4.560 7.098 6 1HG PRO 1 2HG PRO 1 -13.536 5.052 6.425 7 2HG PRO 1 1HG PRO 1 -12.629 5.654 7.820 8 1HD PRO 1 1HD PRO 1 -13.496 7.125 5.520 9 2HD PRO 1 2HD PRO 1 -12.587 7.719 6.914 10 H GLY 2 H GLY 2 -8.646 4.629 4.260 11 1HA GLY 2 2HA GLY 2 -10.118 3.527 1.985 12 2HA GLY 2 1HA GLY 2 -9.007 4.826 1.547 13 HA PRO 3 HA PRO 3 -6.695 0.772 1.871 14 1HB PRO 3 2HB PRO 3 -6.220 0.441 -0.816 15 2HB PRO 3 1HB PRO 3 -7.627 -0.240 0.019 16 1HG PRO 3 2HG PRO 3 -7.492 2.098 -1.827 17 2HG PRO 3 1HG PRO 3 -8.854 1.019 -1.480 18 1HD PRO 3 1HD PRO 3 -8.494 3.626 -0.432 19 2HD PRO 3 2HD PRO 3 -9.659 2.417 0.150 20 H CYS 4 H CYS 4 -4.531 0.572 0.010 21 HA CYS 4 HA CYS 4 -3.187 3.218 0.357 22 1HB CYS 4 2HB CYS 4 -1.064 1.710 0.581 23 2HB CYS 4 1HB CYS 4 -2.065 1.972 2.005 24 H CYS 5 H CYS 5 -2.299 0.095 -1.177 25 HA CYS 5 HA CYS 5 -1.141 1.492 -3.430 26 1HB CYS 5 2HB CYS 5 -1.572 -1.460 -2.957 27 2HB CYS 5 1HB CYS 5 -0.578 -0.757 -4.234 28 H ASN 6 H ASN 6 -3.892 2.082 -3.334 29 HA ASN 6 HA ASN 6 -5.140 0.391 -5.422 30 1HB ASN 6 2HB ASN 6 -6.053 2.701 -3.704 31 2HB ASN 6 1HB ASN 6 -6.923 2.329 -5.193 32 1HD2 ASN 6 2HD2 ASN 6 -8.744 -0.192 -3.557 33 2HD2 ASN 6 1HD2 ASN 6 -8.727 1.081 -4.680 34 H ASP 7 H ASP 7 -3.338 3.244 -4.871 35 HA ASP 7 HA ASP 7 -2.950 3.663 -7.737 36 1HB ASP 7 2HB ASP 7 -4.535 5.492 -6.012 37 2HB ASP 7 1HB ASP 7 -3.326 6.261 -7.042 38 H LYS 8 H LYS 8 -1.563 3.064 -4.939 39 HA LYS 8 HA LYS 8 0.863 4.536 -5.611 40 1HB LYS 8 2HB LYS 8 1.019 5.975 -3.781 41 2HB LYS 8 1HB LYS 8 -0.688 6.082 -4.192 42 1HG LYS 8 2HG LYS 8 -0.850 4.047 -2.441 43 2HG LYS 8 1HG LYS 8 0.614 4.800 -1.811 44 1HD LYS 8 2HD LYS 8 -1.699 6.580 -2.461 45 2HD LYS 8 1HD LYS 8 -1.808 5.581 -1.011 46 1HE LYS 8 2HE LYS 8 0.041 6.607 -0.005 47 2HE LYS 8 1HE LYS 8 0.682 7.182 -1.544 48 1HZ LYS 8 2HZ LYS 8 -1.280 8.657 -1.696 49 2HZ LYS 8 1HZ LYS 8 -1.722 8.187 -0.124 50 3HZ LYS 8 3HZ LYS 8 -0.266 9.017 -0.382 51 H CYS 9 H CYS 9 2.383 2.923 -5.415 52 HA CYS 9 HA CYS 9 2.071 0.851 -3.323 53 1HB CYS 9 2HB CYS 9 3.147 0.443 -5.638 54 2HB CYS 9 1HB CYS 9 4.541 1.327 -5.013 55 H VAL 10 H VAL 10 2.288 1.845 -1.376 56 HA VAL 10 HA VAL 10 4.474 3.834 -0.940 57 HB VAL 10 HB VAL 10 2.986 3.949 1.270 58 1HG1 VAL 10 3HG1 VAL 10 3.113 5.399 -1.277 59 2HG1 VAL 10 2HG1 VAL 10 1.618 5.672 -0.382 60 3HG1 VAL 10 1HG1 VAL 10 3.174 6.025 0.370 61 1HG2 VAL 10 3HG2 VAL 10 1.079 3.212 -0.963 62 2HG2 VAL 10 2HG2 VAL 10 1.359 2.286 0.508 63 3HG2 VAL 10 1HG2 VAL 10 0.589 3.869 0.598 64 H CYS 11 H CYS 11 4.792 0.807 -0.830 65 HA CYS 11 HA CYS 11 5.133 0.332 2.032 66 1HB CYS 11 2HB CYS 11 4.722 -1.239 -0.104 67 2HB CYS 11 1HB CYS 11 6.471 -1.372 0.032 68 H GLN 12 H GLN 12 7.119 1.223 -0.722 69 HA GLN 12 HA GLN 12 9.681 0.794 0.271 70 1HB GLN 12 2HB GLN 12 10.427 2.680 -1.113 71 2HB GLN 12 1HB GLN 12 9.212 1.743 -1.985 72 1HG GLN 12 2HG GLN 12 7.468 3.329 -1.305 73 2HG GLN 12 1HG GLN 12 8.649 4.252 -0.377 74 1HE2 GLN 12 2HE2 GLN 12 8.560 4.602 -4.454 75 2HE2 GLN 12 1HE2 GLN 12 7.677 3.372 -3.687 76 H GLU 13 H GLU 13 7.303 3.006 1.287 77 HA GLU 13 HA GLU 13 9.217 4.098 3.313 78 1HB GLU 13 2HB GLU 13 6.993 5.393 1.759 79 2HB GLU 13 1HB GLU 13 7.375 5.993 3.374 80 1HG GLU 13 2HG GLU 13 9.545 6.625 2.762 81 2HG GLU 13 1HG GLU 13 9.554 5.571 1.348 82 H GLY 14 H GLY 14 5.892 4.860 3.564 83 1HA GLY 14 2HA GLY 14 5.106 2.548 5.152 84 2HA GLY 14 1HA GLY 14 5.386 4.002 6.119 85 H GLY 15 H GLY 15 4.339 4.326 2.843 86 1HA GLY 15 2HA GLY 15 1.964 5.767 3.683 87 2HA GLY 15 1HA GLY 15 2.481 5.497 2.025 88 H CYS 16 H CYS 16 2.518 2.408 3.097 89 HA CYS 16 HA CYS 16 0.174 1.680 1.754 90 1HB CYS 16 2HB CYS 16 2.059 0.349 3.644 91 2HB CYS 16 1HB CYS 16 0.481 -0.366 3.432 92 H LYS 17 H LYS 17 -1.329 0.068 3.405 93 HA LYS 17 HA LYS 17 -2.189 1.562 5.777 94 1HB LYS 17 2HB LYS 17 -3.625 1.729 3.171 95 2HB LYS 17 1HB LYS 17 -4.615 1.542 4.618 96 1HG LYS 17 2HG LYS 17 -3.226 3.457 5.620 97 2HG LYS 17 1HG LYS 17 -2.652 3.746 3.978 98 1HD LYS 17 2HD LYS 17 -5.042 3.918 3.235 99 2HD LYS 17 1HD LYS 17 -5.529 3.802 4.926 100 1HE LYS 17 2HE LYS 17 -3.478 5.849 4.170 101 2HE LYS 17 1HE LYS 17 -5.170 6.171 3.789 102 1HZ LYS 17 3HZ LYS 17 -4.815 5.138 6.433 103 2HZ LYS 17 2HZ LYS 17 -3.964 6.589 6.193 104 3HZ LYS 17 1HZ LYS 17 -5.640 6.528 5.918 105 H ALA 18 H ALA 18 -4.710 0.463 6.126 106 HA ALA 18 HA ALA 18 -4.020 -2.372 6.571 107 1HB ALA 18 3HB ALA 18 -5.408 -0.553 8.075 108 2HB ALA 18 2HB ALA 18 -6.723 -1.441 7.306 109 3HB ALA 18 1HB ALA 18 -5.526 -2.301 8.274 110 H GLY 19 H GLY 19 -4.407 -1.611 3.843 111 1HA GLY 19 2HA GLY 19 -6.447 -3.575 3.092 112 2HA GLY 19 1HA GLY 19 -6.813 -1.923 2.580 113 H CYS 20 H CYS 20 -3.920 -4.012 2.684 114 HA CYS 20 HA CYS 20 -2.857 -2.760 0.280 115 1HB CYS 20 2HB CYS 20 -1.601 -3.745 2.342 116 2HB CYS 20 1HB CYS 20 -1.791 -5.282 1.503 117 H GLN 21 H GLN 21 -4.295 -3.294 -1.432 118 HA GLN 21 HA GLN 21 -4.900 -6.124 -1.979 119 1HB GLN 21 2HB GLN 21 -5.829 -3.529 -2.930 120 2HB GLN 21 1HB GLN 21 -5.462 -4.608 -4.277 121 1HG GLN 21 2HG GLN 21 -7.398 -5.689 -3.909 122 2HG GLN 21 1HG GLN 21 -6.807 -6.162 -2.316 123 1HE2 GLN 21 2HE2 GLN 21 -9.717 -3.397 -2.585 124 2HE2 GLN 21 1HE2 GLN 21 -9.176 -4.288 -3.925 125 H CYS 22 H CYS 22 -2.734 -3.580 -3.016 126 HA CYS 22 HA CYS 22 -1.589 -4.648 -5.340 127 1HB CYS 22 2HB CYS 22 -0.878 -2.477 -4.722 128 2HB CYS 22 1HB CYS 22 -0.601 -2.962 -3.060 129 H THR 23 H THR 23 0.428 -5.859 -5.577 130 HA THR 23 HA THR 23 1.268 -7.489 -3.243 131 HB THR 23 HB THR 23 -0.480 -8.774 -4.571 132 HG1 THR 23 HG1 THR 23 1.306 -9.733 -3.377 133 1HG2 THR 23 1HG2 THR 23 1.168 -7.846 -6.723 134 2HG2 THR 23 3HG2 THR 23 1.209 -9.609 -6.704 135 3HG2 THR 23 2HG2 THR 23 -0.335 -8.764 -6.812 136 H SER 24 H SER 24 2.753 -5.456 -4.054 137 HA SER 24 HA SER 24 4.925 -6.739 -5.631 138 1HB SER 24 2HB SER 24 3.417 -4.289 -6.270 139 2HB SER 24 1HB SER 24 5.168 -4.112 -6.350 140 HG SER 24 HG SER 24 4.284 -4.863 -8.324 141 H CYS 25 H CYS 25 4.087 -5.236 -2.725 142 HA CYS 25 HA CYS 25 6.797 -4.174 -2.397 143 1HB CYS 25 2HB CYS 25 5.664 -3.262 -0.232 144 2HB CYS 25 1HB CYS 25 5.394 -2.437 -1.743 145 NH1 ARG 26 NH1 ARG 26 13.000 -7.525 3.318 146 NH2 ARG 26 NH2 ARG 26 13.071 -5.522 2.270 147 H ARG 26 H ARG 26 6.655 -4.417 0.303 148 HA ARG 26 HA ARG 26 6.702 -7.354 0.814 149 1HB ARG 26 2HB ARG 26 8.731 -5.285 1.280 150 2HB ARG 26 1HB ARG 26 8.300 -6.124 2.771 151 1HG ARG 26 2HG ARG 26 8.516 -8.277 1.246 152 2HG ARG 26 1HG ARG 26 9.536 -7.219 0.269 153 1HD ARG 26 2HD ARG 26 10.088 -7.068 3.157 154 2HD ARG 26 1HD ARG 26 10.407 -8.652 2.449 155 HE ARG 26 HE ARG 26 11.642 -7.008 0.664 156 1HH1 ARG 26 2HH1 ARG 26 12.595 -8.433 3.423 157 2HH1 ARG 26 1HH1 ARG 26 13.757 -7.243 3.908 158 1HH2 ARG 26 1HH2 ARG 26 12.719 -4.897 1.574 159 2HH2 ARG 26 2HH2 ARG 26 13.827 -5.240 2.860 160 H CYS 27 H CYS 27 4.551 -7.319 1.578 161 HA CYS 27 HA CYS 27 4.031 -5.373 3.791 162 1HB CYS 27 2HB CYS 27 2.725 -5.902 1.379 163 2HB CYS 27 1HB CYS 27 1.738 -6.707 2.585 164 H SER 28 HN SER 28 2.488 -8.366 2.715 165 HA SER 28 HA SER 28 2.593 -9.358 5.536 166 1HB SER 28 2HB SER 28 0.831 -10.414 3.318 167 2HB SER 28 1HB SER 28 0.652 -10.665 5.053 168 HG SER 28 HG SER 28 -0.054 -8.632 5.285 Start of MODEL 4 Raw file had 168 H/Q atoms Start of MODEL 4 1 1H PRO 1 1H PRO 1 13.903 -1.411 -1.094 2 2H PRO 1 2H PRO 1 14.378 -0.027 -1.960 3 HA PRO 1 HA PRO 1 12.886 -0.461 -3.531 4 1HB PRO 1 2HB PRO 1 13.396 -3.207 -4.188 5 2HB PRO 1 1HB PRO 1 13.892 -1.762 -5.082 6 1HG PRO 1 2HG PRO 1 15.537 -3.524 -3.539 7 2HG PRO 1 1HG PRO 1 16.025 -2.067 -4.417 8 1HD PRO 1 1HD PRO 1 15.802 -2.424 -1.580 9 2HD PRO 1 2HD PRO 1 16.306 -0.979 -2.462 10 H GLY 2 H GLY 2 11.655 -0.620 -1.214 11 1HA GLY 2 2HA GLY 2 9.794 -2.904 -1.544 12 2HA GLY 2 1HA GLY 2 10.560 -2.709 0.032 13 HA PRO 3 HA PRO 3 7.487 0.928 -0.751 14 1HB PRO 3 2HB PRO 3 5.371 0.200 -2.351 15 2HB PRO 3 1HB PRO 3 6.833 0.994 -2.961 16 1HG PRO 3 2HG PRO 3 6.000 -1.859 -3.219 17 2HG PRO 3 1HG PRO 3 7.047 -0.895 -4.273 18 1HD PRO 3 1HD PRO 3 7.919 -2.798 -2.368 19 2HD PRO 3 2HD PRO 3 8.940 -1.594 -3.184 20 H CYS 4 H CYS 4 4.673 0.676 -0.609 21 HA CYS 4 HA CYS 4 4.449 -0.943 1.848 22 1HB CYS 4 2HB CYS 4 2.041 0.006 1.792 23 2HB CYS 4 1HB CYS 4 3.333 1.130 2.177 24 H CYS 5 H CYS 5 2.422 -0.619 -1.113 25 HA CYS 5 HA CYS 5 1.288 -3.265 -0.570 26 1HB CYS 5 2HB CYS 5 0.738 -1.234 -2.736 27 2HB CYS 5 1HB CYS 5 -0.113 -2.773 -2.580 28 H ASN 6 H ASN 6 3.869 -3.752 -1.016 29 HA ASN 6 HA ASN 6 4.239 -4.387 -3.888 30 1HB ASN 6 2HB ASN 6 6.453 -5.219 -3.179 31 2HB ASN 6 1HB ASN 6 6.195 -3.594 -2.545 32 1HD2 ASN 6 2HD2 ASN 6 6.495 -4.625 0.801 33 2HD2 ASN 6 1HD2 ASN 6 6.458 -3.348 -0.316 34 H ASP 7 H ASP 7 3.317 -5.699 -0.845 35 HA ASP 7 HA ASP 7 2.238 -8.097 -2.074 36 1HB ASP 7 2HB ASP 7 4.808 -8.159 -0.617 37 2HB ASP 7 1HB ASP 7 3.616 -9.322 -0.035 38 H LYS 8 H LYS 8 1.533 -5.638 -0.394 39 HA LYS 8 HA LYS 8 -0.191 -7.084 1.485 40 1HB LYS 8 2HB LYS 8 0.593 -6.060 3.491 41 2HB LYS 8 1HB LYS 8 1.992 -6.770 2.690 42 1HG LYS 8 2HG LYS 8 1.805 -4.145 1.655 43 2HG LYS 8 1HG LYS 8 1.505 -3.975 3.384 44 1HD LYS 8 2HD LYS 8 3.755 -5.757 2.538 45 2HD LYS 8 1HD LYS 8 3.988 -4.014 2.396 46 1HE LYS 8 2HE LYS 8 4.673 -4.300 4.581 47 2HE LYS 8 1HE LYS 8 2.949 -4.044 4.853 48 1HZ LYS 8 1HZ LYS 8 2.988 -6.660 4.412 49 2HZ LYS 8 3HZ LYS 8 4.527 -6.472 5.097 50 3HZ LYS 8 2HZ LYS 8 3.149 -5.977 5.959 51 H CYS 9 H CYS 9 -1.910 -6.021 0.252 52 HA CYS 9 HA CYS 9 -2.048 -3.144 0.015 53 1HB CYS 9 2HB CYS 9 -3.628 -4.887 -1.081 54 2HB CYS 9 1HB CYS 9 -4.479 -4.887 0.467 55 H VAL 10 H VAL 10 -1.530 -2.113 1.886 56 HA VAL 10 HA VAL 10 -2.732 -3.000 4.472 57 HB VAL 10 HB VAL 10 -0.956 -1.254 5.259 58 1HG1 VAL 10 1HG1 VAL 10 -0.645 -4.098 4.403 59 2HG1 VAL 10 3HG1 VAL 10 0.788 -3.230 4.956 60 3HG1 VAL 10 2HG1 VAL 10 -0.601 -3.411 6.027 61 1HG2 VAL 10 3HG2 VAL 10 -0.403 -0.521 2.947 62 2HG2 VAL 10 2HG2 VAL 10 1.005 -1.160 3.795 63 3HG2 VAL 10 1HG2 VAL 10 0.177 -2.146 2.602 64 H CYS 11 H CYS 11 -4.125 -1.270 2.407 65 HA CYS 11 HA CYS 11 -4.151 1.328 3.774 66 1HB CYS 11 2HB CYS 11 -4.593 0.531 1.237 67 2HB CYS 11 1HB CYS 11 -6.247 0.602 1.833 68 H GLN 12 H GLN 12 -6.084 -1.585 3.508 69 HA GLN 12 HA GLN 12 -8.482 -0.781 4.654 70 1HB GLN 12 2HB GLN 12 -7.363 -3.211 4.000 71 2HB GLN 12 1HB GLN 12 -7.524 -3.322 5.753 72 1HG GLN 12 2HG GLN 12 -9.921 -2.152 4.867 73 2HG GLN 12 1HG GLN 12 -9.587 -3.453 3.723 74 1HE2 GLN 12 2HE2 GLN 12 -11.404 -5.027 6.544 75 2HE2 GLN 12 1HE2 GLN 12 -11.762 -3.902 5.325 76 H GLU 13 H GLU 13 -5.403 -1.015 6.092 77 HA GLU 13 HA GLU 13 -6.643 -0.265 8.711 78 1HB GLU 13 2HB GLU 13 -4.353 -1.267 9.596 79 2HB GLU 13 1HB GLU 13 -5.722 -2.327 9.257 80 1HG GLU 13 2HG GLU 13 -3.838 -1.698 7.020 81 2HG GLU 13 1HG GLU 13 -3.318 -2.849 8.252 82 H GLY 14 H GLY 14 -3.206 -0.309 8.374 83 1HA GLY 14 2HA GLY 14 -2.954 2.451 7.461 84 2HA GLY 14 1HA GLY 14 -2.654 2.260 9.192 85 H GLY 15 H GLY 15 -1.944 -0.223 6.832 86 1HA GLY 15 2HA GLY 15 0.857 -0.212 7.711 87 2HA GLY 15 1HA GLY 15 0.084 -1.451 6.735 88 H CYS 16 H CYS 16 -0.875 1.084 4.972 89 HA CYS 16 HA CYS 16 0.970 0.679 2.913 90 1HB CYS 16 2HB CYS 16 -1.030 2.805 3.600 91 2HB CYS 16 1HB CYS 16 0.169 3.149 2.383 92 H LYS 17 H LYS 17 2.000 3.075 2.099 93 HA LYS 17 HA LYS 17 3.538 4.258 4.334 94 1HB LYS 17 2HB LYS 17 5.684 3.790 3.421 95 2HB LYS 17 1HB LYS 17 4.817 2.257 3.349 96 1HG LYS 17 2HG LYS 17 5.176 2.185 1.134 97 2HG LYS 17 1HG LYS 17 4.224 3.657 0.950 98 1HD LYS 17 2HD LYS 17 6.070 4.946 0.664 99 2HD LYS 17 1HD LYS 17 6.933 4.145 1.975 100 1HE LYS 17 2HE LYS 17 6.510 2.490 -0.439 101 2HE LYS 17 1HE LYS 17 7.590 3.868 -0.654 102 1HZ LYS 17 2HZ LYS 17 8.831 3.126 1.302 103 2HZ LYS 17 1HZ LYS 17 7.823 1.764 1.428 104 3HZ LYS 17 3HZ LYS 17 8.827 1.952 0.075 105 H ALA 18 H ALA 18 5.257 5.873 2.912 106 HA ALA 18 HA ALA 18 3.352 7.712 1.620 107 1HB ALA 18 3HB ALA 18 5.745 7.996 3.112 108 2HB ALA 18 2HB ALA 18 6.079 8.631 1.500 109 3HB ALA 18 1HB ALA 18 4.737 9.280 2.444 110 H GLY 19 H GLY 19 3.898 5.291 0.160 111 1HA GLY 19 2HA GLY 19 4.654 6.460 -2.406 112 2HA GLY 19 1HA GLY 19 5.798 5.246 -1.823 113 H CYS 20 H CYS 20 2.244 5.602 -1.982 114 HA CYS 20 HA CYS 20 1.874 2.741 -2.228 115 1HB CYS 20 2HB CYS 20 0.263 4.499 -1.235 116 2HB CYS 20 1HB CYS 20 -0.201 4.810 -2.908 117 H GLN 21 H GLN 21 2.271 1.643 -4.056 118 HA GLN 21 HA GLN 21 1.896 3.016 -6.679 119 1HB GLN 21 2HB GLN 21 3.668 0.853 -5.689 120 2HB GLN 21 1HB GLN 21 2.978 0.578 -7.289 121 1HG GLN 21 2HG GLN 21 3.921 2.574 -8.162 122 2HG GLN 21 1HG GLN 21 4.271 3.206 -6.552 123 1HE2 GLN 21 2HE2 GLN 21 6.620 0.009 -7.631 124 2HE2 GLN 21 1HE2 GLN 21 4.939 -0.079 -7.855 125 H CYS 22 H CYS 22 0.928 0.285 -4.691 126 HA CYS 22 HA CYS 22 -0.621 -1.245 -6.430 127 1HB CYS 22 2HB CYS 22 -0.474 -2.090 -4.249 128 2HB CYS 22 1HB CYS 22 -0.724 -0.515 -3.532 129 H THR 23 H THR 23 -2.813 -1.112 -7.087 130 HA THR 23 HA THR 23 -4.133 1.543 -6.689 131 HB THR 23 HB THR 23 -3.261 1.270 -9.021 132 HG1 THR 23 HG1 THR 23 -6.053 0.991 -9.119 133 1HG2 THR 23 2HG2 THR 23 -4.157 -1.370 -8.654 134 2HG2 THR 23 1HG2 THR 23 -5.227 -0.676 -9.872 135 3HG2 THR 23 3HG2 THR 23 -3.482 -0.675 -10.128 136 H SER 24 H SER 24 -4.731 -0.228 -4.850 137 HA SER 24 HA SER 24 -7.348 -1.356 -5.714 138 1HB SER 24 2HB SER 24 -5.147 -2.930 -5.195 139 2HB SER 24 1HB SER 24 -5.975 -2.918 -3.641 140 HG SER 24 HG SER 24 -7.914 -3.271 -5.175 141 H CYS 25 H CYS 25 -5.642 0.565 -3.427 142 HA CYS 25 HA CYS 25 -7.830 0.231 -1.505 143 1HB CYS 25 2HB CYS 25 -6.160 1.572 -0.034 144 2HB CYS 25 1HB CYS 25 -5.868 -0.129 -0.283 145 NH1 ARG 26 NH1 ARG 26 -12.629 8.294 -2.411 146 NH2 ARG 26 NH2 ARG 26 -13.993 7.713 -0.706 147 H ARG 26 H ARG 26 -7.303 2.663 -0.396 148 HA ARG 26 HA ARG 26 -8.088 4.654 -2.470 149 1HB ARG 26 2HB ARG 26 -9.490 3.851 -0.072 150 2HB ARG 26 1HB ARG 26 -8.948 5.518 0.118 151 1HG ARG 26 2HG ARG 26 -9.907 5.939 -2.221 152 2HG ARG 26 1HG ARG 26 -10.699 4.370 -2.063 153 1HD ARG 26 2HD ARG 26 -11.735 5.164 0.073 154 2HD ARG 26 1HD ARG 26 -11.038 6.757 -0.223 155 HE ARG 26 HE ARG 26 -12.943 5.512 -2.164 156 1HH1 ARG 26 2HH1 ARG 26 -11.915 8.055 -3.070 157 2HH1 ARG 26 1HH1 ARG 26 -13.011 9.219 -2.402 158 1HH2 ARG 26 1HH2 ARG 26 -14.326 7.028 -0.057 159 2HH2 ARG 26 2HH2 ARG 26 -14.376 8.637 -0.696 160 H CYS 27 H CYS 27 -5.922 5.350 -2.699 161 HA CYS 27 HA CYS 27 -4.609 6.192 -0.143 162 1HB CYS 27 2HB CYS 27 -3.843 4.426 -2.167 163 2HB CYS 27 1HB CYS 27 -2.919 5.881 -2.496 164 H SER 28 HN SER 28 -4.011 6.865 -3.563 165 HA SER 28 HA SER 28 -4.509 9.767 -3.080 166 1HB SER 28 2HB SER 28 -2.242 9.554 -4.792 167 2HB SER 28 1HB SER 28 -2.323 10.275 -3.187 168 HG SER 28 HG SER 28 -1.727 8.371 -2.297 Start of MODEL 5 Raw file had 168 H/Q atoms Start of MODEL 5 1 1H PRO 1 1H PRO 1 14.017 2.506 0.024 2 2H PRO 1 2H PRO 1 15.412 1.548 0.192 3 HA PRO 1 HA PRO 1 14.316 -0.234 -0.521 4 1HB PRO 1 2HB PRO 1 11.946 -0.251 1.092 5 2HB PRO 1 1HB PRO 1 13.399 -1.242 1.281 6 1HG PRO 1 2HG PRO 1 12.534 0.947 2.915 7 2HG PRO 1 1HG PRO 1 13.986 -0.047 3.100 8 1HD PRO 1 1HD PRO 1 13.821 2.671 2.216 9 2HD PRO 1 2HD PRO 1 15.266 1.670 2.392 10 H GLY 2 H GLY 2 11.654 -0.880 -0.907 11 1HA GLY 2 2HA GLY 2 10.446 1.472 -2.273 12 2HA GLY 2 1HA GLY 2 10.746 0.009 -3.212 13 HA PRO 3 HA PRO 3 7.374 -1.132 -0.003 14 1HB PRO 3 2HB PRO 3 6.423 0.923 1.557 15 2HB PRO 3 1HB PRO 3 7.777 -0.118 2.031 16 1HG PRO 3 2HG PRO 3 7.828 2.704 1.065 17 2HG PRO 3 1HG PRO 3 8.978 1.855 2.110 18 1HD PRO 3 1HD PRO 3 9.333 2.395 -0.645 19 2HD PRO 3 2HD PRO 3 10.299 1.267 0.331 20 H CYS 4 H CYS 4 4.923 0.157 0.539 21 HA CYS 4 HA CYS 4 4.236 1.334 -2.125 22 1HB CYS 4 2HB CYS 4 1.901 0.298 -1.568 23 2HB CYS 4 1HB CYS 4 3.135 -0.748 -2.259 24 H CYS 5 H CYS 5 2.614 0.932 1.061 25 HA CYS 5 HA CYS 5 1.386 3.550 0.779 26 1HB CYS 5 2HB CYS 5 1.334 1.564 3.057 27 2HB CYS 5 1HB CYS 5 0.345 3.021 2.955 28 H ASN 6 H ASN 6 4.130 3.948 0.830 29 HA ASN 6 HA ASN 6 4.799 4.754 3.602 30 1HB ASN 6 2HB ASN 6 6.475 3.819 1.786 31 2HB ASN 6 1HB ASN 6 6.438 5.474 1.174 32 1HD2 ASN 6 2HD2 ASN 6 9.128 5.112 3.818 33 2HD2 ASN 6 1HD2 ASN 6 8.787 4.241 2.402 34 H ASP 7 H ASP 7 3.478 5.861 0.656 35 HA ASP 7 HA ASP 7 2.731 8.419 1.826 36 1HB ASP 7 2HB ASP 7 5.119 8.482 0.554 37 2HB ASP 7 1HB ASP 7 4.048 8.709 -0.829 38 H LYS 8 H LYS 8 1.698 5.790 0.470 39 HA LYS 8 HA LYS 8 -0.448 7.122 -0.991 40 1HB LYS 8 2HB LYS 8 -0.064 6.234 -3.152 41 2HB LYS 8 1HB LYS 8 1.501 6.855 -2.639 42 1HG LYS 8 2HG LYS 8 1.635 4.279 -1.700 43 2HG LYS 8 1HG LYS 8 0.658 4.051 -3.149 44 1HD LYS 8 2HD LYS 8 3.287 5.567 -3.099 45 2HD LYS 8 1HD LYS 8 3.133 3.869 -3.554 46 1HE LYS 8 2HE LYS 8 1.905 4.366 -5.492 47 2HE LYS 8 1HE LYS 8 1.436 5.960 -4.900 48 1HZ LYS 8 3HZ LYS 8 4.286 5.539 -5.144 49 2HZ LYS 8 2HZ LYS 8 3.441 5.515 -6.618 50 3HZ LYS 8 1HZ LYS 8 3.342 6.872 -5.601 51 H CYS 9 H CYS 9 -2.111 6.044 0.138 52 HA CYS 9 HA CYS 9 -1.905 3.154 0.648 53 1HB CYS 9 2HB CYS 9 -3.359 4.801 2.003 54 2HB CYS 9 1HB CYS 9 -4.472 4.765 0.633 55 H VAL 10 H VAL 10 -1.702 2.061 -1.238 56 HA VAL 10 HA VAL 10 -3.408 2.784 -3.583 57 HB VAL 10 HB VAL 10 -1.680 1.029 -4.560 58 1HG1 VAL 10 2HG1 VAL 10 -2.075 3.373 -5.306 59 2HG1 VAL 10 1HG1 VAL 10 -0.989 3.924 -4.030 60 3HG1 VAL 10 3HG1 VAL 10 -0.369 2.930 -5.347 61 1HG2 VAL 10 2HG2 VAL 10 -0.580 0.685 -2.358 62 2HG2 VAL 10 1HG2 VAL 10 0.540 1.338 -3.554 63 3HG2 VAL 10 3HG2 VAL 10 -0.157 2.393 -2.331 64 H CYS 11 H CYS 11 -4.277 1.056 -1.240 65 HA CYS 11 HA CYS 11 -4.374 -1.595 -2.489 66 1HB CYS 11 2HB CYS 11 -4.429 -0.702 0.051 67 2HB CYS 11 1HB CYS 11 -6.151 -0.899 -0.248 68 H GLN 12 H GLN 12 -6.425 1.213 -2.031 69 HA GLN 12 HA GLN 12 -8.925 0.200 -2.695 70 1HB GLN 12 2HB GLN 12 -8.748 2.525 -2.108 71 2HB GLN 12 1HB GLN 12 -7.663 2.831 -3.464 72 1HG GLN 12 2HG GLN 12 -9.816 3.629 -4.142 73 2HG GLN 12 1HG GLN 12 -9.568 2.104 -4.993 74 1HE2 GLN 12 2HE2 GLN 12 -12.969 2.106 -3.352 75 2HE2 GLN 12 1HE2 GLN 12 -12.203 3.165 -4.435 76 H GLU 13 H GLU 13 -6.150 0.530 -4.639 77 HA GLU 13 HA GLU 13 -7.722 -0.507 -6.966 78 1HB GLU 13 2HB GLU 13 -5.400 1.430 -6.905 79 2HB GLU 13 1HB GLU 13 -5.836 0.541 -8.366 80 1HG GLU 13 2HG GLU 13 -8.042 1.928 -6.922 81 2HG GLU 13 1HG GLU 13 -6.892 2.945 -7.792 82 H GLY 14 H GLY 14 -4.282 -0.256 -7.168 83 1HA GLY 14 2HA GLY 14 -3.710 -2.906 -6.087 84 2HA GLY 14 1HA GLY 14 -3.685 -2.854 -7.854 85 H GLY 15 H GLY 15 -2.843 -0.059 -5.976 86 1HA GLY 15 2HA GLY 15 -0.211 0.019 -7.230 87 2HA GLY 15 1HA GLY 15 -0.910 1.262 -6.203 88 H CYS 16 H CYS 16 -1.355 -1.276 -4.212 89 HA CYS 16 HA CYS 16 0.719 -0.584 -2.481 90 1HB CYS 16 2HB CYS 16 -1.137 -2.912 -2.760 91 2HB CYS 16 1HB CYS 16 0.279 -3.110 -1.762 92 H LYS 17 H LYS 17 2.162 -2.785 -1.770 93 HA LYS 17 HA LYS 17 3.478 -3.881 -4.183 94 1HB LYS 17 2HB LYS 17 4.833 -2.079 -2.165 95 2HB LYS 17 1HB LYS 17 5.737 -3.184 -3.200 96 1HG LYS 17 2HG LYS 17 3.742 -1.258 -4.382 97 2HG LYS 17 1HG LYS 17 5.389 -0.743 -4.025 98 1HD LYS 17 2HD LYS 17 6.322 -2.369 -5.508 99 2HD LYS 17 1HD LYS 17 4.779 -3.210 -5.666 100 1HE LYS 17 2HE LYS 17 4.468 -1.968 -7.531 101 2HE LYS 17 1HE LYS 17 4.157 -0.622 -6.435 102 1HZ LYS 17 3HZ LYS 17 6.623 -0.253 -6.443 103 2HZ LYS 17 2HZ LYS 17 6.718 -1.359 -7.729 104 3HZ LYS 17 1HZ LYS 17 5.836 0.082 -7.908 105 H ALA 18 H ALA 18 5.680 -5.041 -2.982 106 HA ALA 18 HA ALA 18 4.379 -7.061 -1.264 107 1HB ALA 18 3HB ALA 18 6.539 -7.044 -3.150 108 2HB ALA 18 2HB ALA 18 7.158 -7.598 -1.595 109 3HB ALA 18 1HB ALA 18 5.798 -8.429 -2.348 110 H GLY 19 H GLY 19 4.749 -4.468 -0.100 111 1HA GLY 19 2HA GLY 19 6.189 -5.245 2.322 112 2HA GLY 19 1HA GLY 19 6.948 -3.910 1.446 113 H CYS 20 H CYS 20 3.629 -4.872 2.347 114 HA CYS 20 HA CYS 20 2.786 -2.099 2.539 115 1HB CYS 20 2HB CYS 20 1.398 -4.206 1.908 116 2HB CYS 20 1HB CYS 20 1.255 -4.433 3.650 117 H GLN 21 H GLN 21 3.343 -0.862 4.244 118 HA GLN 21 HA GLN 21 3.591 -2.140 6.933 119 1HB GLN 21 2HB GLN 21 4.532 0.294 7.422 120 2HB GLN 21 1HB GLN 21 5.562 -0.916 6.658 121 1HG GLN 21 2HG GLN 21 5.083 -0.016 4.456 122 2HG GLN 21 1HG GLN 21 3.896 1.103 5.129 123 1HE2 GLN 21 2HE2 GLN 21 7.898 1.894 5.628 124 2HE2 GLN 21 1HE2 GLN 21 7.403 0.321 5.227 125 H CYS 22 H CYS 22 1.991 0.318 5.030 126 HA CYS 22 HA CYS 22 0.557 1.784 6.917 127 1HB CYS 22 2HB CYS 22 0.277 2.474 4.693 128 2HB CYS 22 1HB CYS 22 0.083 0.830 4.123 129 H THR 23 H THR 23 -1.563 1.483 7.810 130 HA THR 23 HA THR 23 -2.586 -1.321 7.797 131 HB THR 23 HB THR 23 -1.399 -0.975 9.922 132 HG1 THR 23 HG1 THR 23 -3.140 -2.153 10.327 133 1HG2 THR 23 1HG2 THR 23 -3.202 1.447 10.185 134 2HG2 THR 23 3HG2 THR 23 -2.161 0.821 11.464 135 3HG2 THR 23 2HG2 THR 23 -1.451 1.467 9.984 136 H SER 24 H SER 24 -3.697 0.314 6.053 137 HA SER 24 HA SER 24 -6.245 1.132 7.349 138 1HB SER 24 2HB SER 24 -4.758 2.807 5.310 139 2HB SER 24 1HB SER 24 -6.297 3.207 6.069 140 HG SER 24 HG SER 24 -4.638 4.232 7.179 141 H CYS 25 H CYS 25 -4.799 -0.718 4.920 142 HA CYS 25 HA CYS 25 -7.227 -0.526 3.283 143 1HB CYS 25 2HB CYS 25 -5.705 -1.747 1.586 144 2HB CYS 25 1HB CYS 25 -5.484 -0.031 1.798 145 NH1 ARG 26 NH2 ARG 26 -12.563 -5.052 4.832 146 NH2 ARG 26 NH1 ARG 26 -12.322 -6.122 6.809 147 H ARG 26 H ARG 26 -6.693 -2.920 2.109 148 HA ARG 26 HA ARG 26 -7.039 -4.935 4.276 149 1HB ARG 26 2HB ARG 26 -8.448 -4.612 1.613 150 2HB ARG 26 1HB ARG 26 -8.314 -6.203 2.363 151 1HG ARG 26 2HG ARG 26 -9.160 -4.189 4.287 152 2HG ARG 26 1HG ARG 26 -10.264 -4.277 2.914 153 1HD ARG 26 2HD ARG 26 -10.943 -6.401 3.427 154 2HD ARG 26 1HD ARG 26 -9.349 -6.878 4.010 155 HE ARG 26 HE ARG 26 -9.891 -5.875 6.162 156 1HH1 ARG 26 1HH2 ARG 26 -12.170 -4.716 3.976 157 2HH1 ARG 26 2HH2 ARG 26 -13.532 -4.904 5.030 158 1HH2 ARG 26 2HH1 ARG 26 -11.746 -6.606 7.468 159 2HH2 ARG 26 1HH1 ARG 26 -13.291 -5.973 7.008 160 H CYS 27 H CYS 27 -4.907 -5.680 4.279 161 HA CYS 27 HA CYS 27 -3.831 -6.395 1.571 162 1HB CYS 27 2HB CYS 27 -2.974 -4.484 3.421 163 2HB CYS 27 1HB CYS 27 -1.884 -5.837 3.666 164 H SER 28 HN SER 28 -2.779 -6.854 4.914 165 HA SER 28 HA SER 28 -2.384 -9.755 4.354 166 1HB SER 28 2HB SER 28 -1.364 -7.928 6.541 167 2HB SER 28 1HB SER 28 -1.138 -9.674 6.572 168 HG SER 28 HG SER 28 -0.323 -9.213 4.283 Start of MODEL 6 Raw file had 168 H/Q atoms Start of MODEL 6 1 1H PRO 1 1H PRO 1 -13.941 -2.128 1.348 2 2H PRO 1 2H PRO 1 -14.520 -3.481 0.496 3 HA PRO 1 HA PRO 1 -12.825 -3.356 -0.915 4 1HB PRO 1 2HB PRO 1 -12.854 -0.613 -1.748 5 2HB PRO 1 1HB PRO 1 -13.461 -2.025 -2.626 6 1HG PRO 1 2HG PRO 1 -14.979 0.044 -1.355 7 2HG PRO 1 1HG PRO 1 -15.583 -1.378 -2.219 8 1HD PRO 1 1HD PRO 1 -15.611 -0.890 0.607 9 2HD PRO 1 2HD PRO 1 -16.225 -2.300 -0.264 10 H GLY 2 H GLY 2 -10.630 -2.398 -1.240 11 1HA GLY 2 2HA GLY 2 -9.723 -0.369 0.666 12 2HA GLY 2 1HA GLY 2 -9.139 -1.997 1.023 13 HA PRO 3 HA PRO 3 -6.748 0.063 -2.522 14 1HB PRO 3 2HB PRO 3 -4.824 1.451 -1.133 15 2HB PRO 3 1HB PRO 3 -6.341 2.175 -1.697 16 1HG PRO 3 2HG PRO 3 -5.551 1.379 1.065 17 2HG PRO 3 1HG PRO 3 -6.711 2.611 0.539 18 1HD PRO 3 1HD PRO 3 -7.360 0.030 1.507 19 2HD PRO 3 2HD PRO 3 -8.467 1.142 0.675 20 H CYS 4 H CYS 4 -3.957 0.115 -2.280 21 HA CYS 4 HA CYS 4 -3.302 -2.660 -2.177 22 1HB CYS 4 2HB CYS 4 -0.880 -1.725 -1.875 23 2HB CYS 4 1HB CYS 4 -1.694 -1.418 -3.402 24 H CYS 5 H CYS 5 -2.209 -0.125 0.124 25 HA CYS 5 HA CYS 5 -1.619 -2.181 2.111 26 1HB CYS 5 2HB CYS 5 -1.374 0.830 2.209 27 2HB CYS 5 1HB CYS 5 -0.825 -0.266 3.476 28 H ASN 6 H ASN 6 -4.236 -2.486 1.836 29 HA ASN 6 HA ASN 6 -5.643 -0.743 3.785 30 1HB ASN 6 2HB ASN 6 -7.647 -1.845 3.109 31 2HB ASN 6 1HB ASN 6 -6.716 -1.721 1.617 32 1HD2 ASN 6 2HD2 ASN 6 -7.757 -5.356 2.948 33 2HD2 ASN 6 1HD2 ASN 6 -8.411 -3.917 3.566 34 H ASP 7 H ASP 7 -4.082 -3.763 3.377 35 HA ASP 7 HA ASP 7 -3.895 -4.230 6.231 36 1HB ASP 7 2HB ASP 7 -5.907 -5.628 4.632 37 2HB ASP 7 1HB ASP 7 -4.751 -6.747 5.358 38 H LYS 8 H LYS 8 -2.288 -3.736 3.734 39 HA LYS 8 HA LYS 8 -0.308 -5.832 4.200 40 1HB LYS 8 2HB LYS 8 -0.470 -7.021 2.254 41 2HB LYS 8 1HB LYS 8 -2.145 -6.494 2.330 42 1HG LYS 8 2HG LYS 8 -1.476 -4.493 0.886 43 2HG LYS 8 1HG LYS 8 0.096 -5.260 0.671 44 1HD LYS 8 2HD LYS 8 -1.117 -6.011 -1.193 45 2HD LYS 8 1HD LYS 8 -1.275 -7.350 -0.055 46 1HE LYS 8 2HE LYS 8 -3.383 -5.661 0.621 47 2HE LYS 8 1HE LYS 8 -3.340 -5.595 -1.141 48 1HZ LYS 8 2HZ LYS 8 -3.011 -8.229 0.024 49 2HZ LYS 8 1HZ LYS 8 -4.544 -7.527 0.238 50 3HZ LYS 8 3HZ LYS 8 -3.921 -7.741 -1.326 51 H CYS 9 H CYS 9 1.468 -4.547 4.467 52 HA CYS 9 HA CYS 9 1.812 -2.132 2.783 53 1HB CYS 9 2HB CYS 9 2.616 -2.393 5.250 54 2HB CYS 9 1HB CYS 9 3.928 -3.355 4.566 55 H VAL 10 H VAL 10 2.160 -2.794 0.720 56 HA VAL 10 HA VAL 10 3.949 -5.123 0.178 57 HB VAL 10 HB VAL 10 2.864 -4.618 -2.174 58 1HG1 VAL 10 1HG1 VAL 10 1.871 -6.166 0.181 59 2HG1 VAL 10 3HG1 VAL 10 0.880 -6.121 -1.276 60 3HG1 VAL 10 2HG1 VAL 10 2.522 -6.760 -1.346 61 1HG2 VAL 10 3HG2 VAL 10 1.620 -2.632 -1.387 62 2HG2 VAL 10 2HG2 VAL 10 0.515 -3.898 -1.924 63 3HG2 VAL 10 1HG2 VAL 10 0.785 -3.635 -0.203 64 H CYS 11 H CYS 11 4.880 -2.301 0.735 65 HA CYS 11 HA CYS 11 5.793 -1.452 -1.918 66 1HB CYS 11 2HB CYS 11 5.252 -0.182 0.396 67 2HB CYS 11 1HB CYS 11 6.997 -0.353 0.533 68 H GLN 12 H GLN 12 7.025 -3.087 0.934 69 HA GLN 12 HA GLN 12 9.762 -3.052 0.453 70 1HB GLN 12 2HB GLN 12 8.541 -4.181 2.394 71 2HB GLN 12 1HB GLN 12 8.305 -5.550 1.306 72 1HG GLN 12 2HG GLN 12 10.348 -5.735 2.785 73 2HG GLN 12 1HG GLN 12 10.684 -5.859 1.058 74 1HE2 GLN 12 2HE2 GLN 12 12.608 -2.891 0.947 75 2HE2 GLN 12 1HE2 GLN 12 11.913 -4.160 0.060 76 H GLU 13 H GLU 13 7.286 -4.576 -1.317 77 HA GLU 13 HA GLU 13 9.371 -5.756 -3.110 78 1HB GLU 13 2HB GLU 13 6.595 -6.817 -2.487 79 2HB GLU 13 1HB GLU 13 7.659 -7.475 -3.731 80 1HG GLU 13 2HG GLU 13 9.364 -7.966 -2.031 81 2HG GLU 13 1HG GLU 13 8.323 -7.290 -0.779 82 H GLY 14 H GLY 14 6.044 -5.884 -4.016 83 1HA GLY 14 2HA GLY 14 5.989 -3.307 -5.378 84 2HA GLY 14 1HA GLY 14 6.210 -4.670 -6.481 85 H GLY 15 H GLY 15 4.445 -5.055 -3.512 86 1HA GLY 15 2HA GLY 15 2.092 -5.921 -5.005 87 2HA GLY 15 1HA GLY 15 2.292 -5.974 -3.259 88 H CYS 16 H CYS 16 3.058 -2.864 -3.633 89 HA CYS 16 HA CYS 16 0.608 -1.876 -2.720 90 1HB CYS 16 2HB CYS 16 3.077 -0.685 -3.936 91 2HB CYS 16 1HB CYS 16 1.632 0.289 -3.850 92 H LYS 17 H LYS 17 -0.169 0.226 -4.308 93 HA LYS 17 HA LYS 17 -0.566 -0.680 -7.075 94 1HB LYS 17 2HB LYS 17 -2.982 -0.783 -6.978 95 2HB LYS 17 1HB LYS 17 -2.340 -1.872 -5.747 96 1HG LYS 17 2HG LYS 17 -3.496 -0.754 -4.182 97 2HG LYS 17 1HG LYS 17 -2.567 0.699 -4.556 98 1HD LYS 17 2HD LYS 17 -4.454 1.623 -5.361 99 2HD LYS 17 1HD LYS 17 -4.432 0.422 -6.653 100 1HE LYS 17 2HE LYS 17 -5.751 -1.116 -5.339 101 2HE LYS 17 1HE LYS 17 -5.626 -0.078 -3.923 102 1HZ LYS 17 2HZ LYS 17 -6.619 1.442 -6.052 103 2HZ LYS 17 1HZ LYS 17 -7.533 0.013 -5.960 104 3HZ LYS 17 3HZ LYS 17 -7.403 1.023 -4.604 105 H ALA 18 H ALA 18 -2.620 1.044 -7.820 106 HA ALA 18 HA ALA 18 -1.259 3.640 -7.552 107 1HB ALA 18 2HB ALA 18 -2.897 2.390 -9.510 108 2HB ALA 18 1HB ALA 18 -3.748 3.837 -8.969 109 3HB ALA 18 3HB ALA 18 -2.109 3.966 -9.607 110 H GLY 19 H GLY 19 -2.420 2.718 -5.119 111 1HA GLY 19 2HA GLY 19 -4.087 5.030 -4.484 112 2HA GLY 19 1HA GLY 19 -4.944 3.489 -4.366 113 H CYS 20 H CYS 20 -1.707 4.725 -3.441 114 HA CYS 20 HA CYS 20 -1.667 2.958 -1.123 115 1HB CYS 20 2HB CYS 20 0.324 3.765 -2.580 116 2HB CYS 20 1HB CYS 20 0.254 5.221 -1.589 117 H GLN 21 H GLN 21 -2.882 3.473 0.619 118 HA GLN 21 HA GLN 21 -3.131 6.343 1.393 119 1HB GLN 21 2HB GLN 21 -5.043 5.706 2.694 120 2HB GLN 21 1HB GLN 21 -5.210 4.862 1.154 121 1HG GLN 21 2HG GLN 21 -4.288 2.819 2.136 122 2HG GLN 21 1HG GLN 21 -4.017 3.653 3.667 123 1HE2 GLN 21 2HE2 GLN 21 -7.999 3.565 2.796 124 2HE2 GLN 21 1HE2 GLN 21 -6.901 4.315 1.741 125 H CYS 22 H CYS 22 -1.984 3.191 2.368 126 HA CYS 22 HA CYS 22 -1.382 3.511 5.068 127 1HB CYS 22 2HB CYS 22 -0.890 1.395 4.206 128 2HB CYS 22 1HB CYS 22 -0.184 2.057 2.749 129 H THR 23 H THR 23 0.593 4.192 6.116 130 HA THR 23 HA THR 23 2.296 6.067 4.536 131 HB THR 23 HB THR 23 0.624 7.334 5.922 132 HG1 THR 23 HG1 THR 23 2.579 8.315 5.562 133 1HG2 THR 23 2HG2 THR 23 1.181 5.334 7.789 134 2HG2 THR 23 1HG2 THR 23 1.931 6.781 8.462 135 3HG2 THR 23 3HG2 THR 23 0.213 6.781 8.067 136 H SER 24 H SER 24 3.235 3.627 4.777 137 HA SER 24 HA SER 24 5.204 3.815 6.995 138 1HB SER 24 2HB SER 24 4.634 1.830 7.946 139 2HB SER 24 1HB SER 24 3.072 2.133 7.189 140 HG SER 24 HG SER 24 4.609 0.096 6.776 141 H CYS 25 H CYS 25 4.703 3.353 3.660 142 HA CYS 25 HA CYS 25 7.258 1.925 3.449 143 1HB CYS 25 2HB CYS 25 6.407 1.602 1.027 144 2HB CYS 25 1HB CYS 25 5.728 0.597 2.277 145 NH1 ARG 26 NH2 ARG 26 11.699 2.498 2.455 146 NH2 ARG 26 NH1 ARG 26 13.237 3.788 1.415 147 H ARG 26 H ARG 26 7.534 2.735 0.854 148 HA ARG 26 HA ARG 26 8.000 5.674 1.001 149 1HB ARG 26 2HB ARG 26 9.899 5.095 -0.704 150 2HB ARG 26 1HB ARG 26 10.206 4.768 1.002 151 1HG ARG 26 2HG ARG 26 9.733 2.434 0.735 152 2HG ARG 26 1HG ARG 26 9.080 2.686 -0.885 153 1HD ARG 26 2HD ARG 26 11.155 2.170 -1.629 154 2HD ARG 26 1HD ARG 26 11.616 3.778 -1.070 155 HE ARG 26 HE ARG 26 12.527 1.337 0.080 156 1HH1 ARG 26 1HH2 ARG 26 11.020 1.766 2.423 157 2HH1 ARG 26 2HH2 ARG 26 11.880 2.976 3.314 158 1HH2 ARG 26 2HH1 ARG 26 13.736 4.044 0.587 159 2HH2 ARG 26 1HH1 ARG 26 13.417 4.266 2.275 160 H CYS 27 H CYS 27 6.100 6.176 -0.124 161 HA CYS 27 HA CYS 27 5.785 4.759 -2.748 162 1HB CYS 27 2HB CYS 27 4.151 4.841 -0.485 163 2HB CYS 27 1HB CYS 27 3.410 5.989 -1.585 164 H SER 28 HN SER 28 4.267 7.550 -1.204 165 HA SER 28 HA SER 28 5.196 9.264 -3.476 166 1HB SER 28 2HB SER 28 2.482 9.584 -2.199 167 2HB SER 28 1HB SER 28 3.049 10.219 -3.741 168 HG SER 28 HG SER 28 3.334 7.820 -4.204 Start of MODEL 7 Raw file had 168 H/Q atoms Start of MODEL 7 1 1H PRO 1 1H PRO 1 -11.919 -0.075 -0.034 2 2H PRO 1 2H PRO 1 -13.471 -0.500 -0.584 3 HA PRO 1 HA PRO 1 -13.661 1.416 -1.668 4 1HB PRO 1 2HB PRO 1 -12.884 3.372 0.280 5 2HB PRO 1 1HB PRO 1 -14.518 2.951 -0.251 6 1HG PRO 1 2HG PRO 1 -13.256 2.325 2.249 7 2HG PRO 1 1HG PRO 1 -14.898 1.928 1.722 8 1HD PRO 1 1HD PRO 1 -12.686 0.149 2.023 9 2HD PRO 1 2HD PRO 1 -14.311 -0.230 1.441 10 H GLY 2 H GLY 2 -11.063 2.444 0.566 11 1HA GLY 2 2HA GLY 2 -9.122 2.336 -1.674 12 2HA GLY 2 1HA GLY 2 -9.422 3.911 -0.942 13 HA PRO 3 HA PRO 3 -7.114 1.053 2.177 14 1HB PRO 3 2HB PRO 3 -5.371 -0.665 0.927 15 2HB PRO 3 1HB PRO 3 -7.024 -1.109 1.387 16 1HG PRO 3 2HG PRO 3 -5.928 -0.500 -1.317 17 2HG PRO 3 1HG PRO 3 -7.305 -1.519 -0.867 18 1HD PRO 3 1HD PRO 3 -7.459 1.116 -1.891 19 2HD PRO 3 2HD PRO 3 -8.786 0.214 -1.127 20 H CYS 4 H CYS 4 -4.373 0.547 2.130 21 HA CYS 4 HA CYS 4 -3.227 3.128 2.142 22 1HB CYS 4 2HB CYS 4 -1.002 1.801 1.802 23 2HB CYS 4 1HB CYS 4 -1.894 1.551 3.296 24 H CYS 5 H CYS 5 -2.479 0.599 -0.298 25 HA CYS 5 HA CYS 5 -1.491 2.637 -2.123 26 1HB CYS 5 2HB CYS 5 -1.790 -0.351 -2.430 27 2HB CYS 5 1HB CYS 5 -1.017 0.709 -3.608 28 H ASN 6 H ASN 6 -4.078 3.298 -1.783 29 HA ASN 6 HA ASN 6 -5.656 2.044 -3.960 30 1HB ASN 6 2HB ASN 6 -7.482 3.439 -3.218 31 2HB ASN 6 1HB ASN 6 -6.715 2.826 -1.753 32 1HD2 ASN 6 2HD2 ASN 6 -6.843 6.799 -2.388 33 2HD2 ASN 6 1HD2 ASN 6 -7.676 5.691 -3.368 34 H ASP 7 H ASP 7 -3.618 4.677 -3.176 35 HA ASP 7 HA ASP 7 -3.373 5.482 -5.952 36 1HB ASP 7 2HB ASP 7 -5.304 6.834 -4.467 37 2HB ASP 7 1HB ASP 7 -3.881 7.867 -4.328 38 H LYS 8 H LYS 8 -1.845 4.436 -3.513 39 HA LYS 8 HA LYS 8 0.480 6.164 -3.884 40 1HB LYS 8 2HB LYS 8 0.702 7.015 -1.702 41 2HB LYS 8 1HB LYS 8 -1.009 7.228 -2.055 42 1HG LYS 8 2HG LYS 8 -1.109 4.754 -0.957 43 2HG LYS 8 1HG LYS 8 0.310 5.373 -0.112 44 1HD LYS 8 2HD LYS 8 -1.165 7.491 0.293 45 2HD LYS 8 1HD LYS 8 -2.513 6.418 -0.085 46 1HE LYS 8 2HE LYS 8 -2.429 5.623 2.016 47 2HE LYS 8 1HE LYS 8 -0.813 4.998 1.685 48 1HZ LYS 8 2HZ LYS 8 -0.672 7.776 2.091 49 2HZ LYS 8 1HZ LYS 8 -1.518 7.078 3.387 50 3HZ LYS 8 3HZ LYS 8 0.042 6.534 3.004 51 H CYS 9 H CYS 9 1.940 4.517 -4.320 52 HA CYS 9 HA CYS 9 1.870 2.014 -2.760 53 1HB CYS 9 2HB CYS 9 2.772 2.297 -5.190 54 2HB CYS 9 1HB CYS 9 4.214 2.962 -4.420 55 H VAL 10 H VAL 10 2.260 2.471 -0.648 56 HA VAL 10 HA VAL 10 4.445 4.369 0.102 57 HB VAL 10 HB VAL 10 3.186 3.919 2.384 58 1HG1 VAL 10 2HG1 VAL 10 2.583 5.806 0.134 59 2HG1 VAL 10 1HG1 VAL 10 1.637 5.888 1.620 60 3HG1 VAL 10 3HG1 VAL 10 3.382 6.138 1.671 61 1HG2 VAL 10 3HG2 VAL 10 1.599 2.307 1.375 62 2HG2 VAL 10 2HG2 VAL 10 0.756 3.722 2.006 63 3HG2 VAL 10 1HG2 VAL 10 1.042 3.565 0.275 64 H CYS 11 H CYS 11 4.828 1.451 -0.624 65 HA CYS 11 HA CYS 11 5.463 0.274 1.984 66 1HB CYS 11 2HB CYS 11 4.808 -0.729 -0.431 67 2HB CYS 11 1HB CYS 11 6.561 -0.856 -0.505 68 H GLN 12 H GLN 12 7.090 1.846 -0.697 69 HA GLN 12 HA GLN 12 9.748 1.262 -0.150 70 1HB GLN 12 2HB GLN 12 10.349 3.228 -1.339 71 2HB GLN 12 1HB GLN 12 8.800 2.739 -2.024 72 1HG GLN 12 2HG GLN 12 8.110 4.842 -1.564 73 2HG GLN 12 1HG GLN 12 8.053 4.322 0.121 74 1HE2 GLN 12 2HE2 GLN 12 11.482 6.279 -1.061 75 2HE2 GLN 12 1HE2 GLN 12 10.741 5.197 -2.138 76 H GLU 13 H GLU 13 7.553 3.108 1.687 77 HA GLU 13 HA GLU 13 9.759 3.724 3.588 78 1HB GLU 13 2HB GLU 13 8.975 5.807 2.645 79 2HB GLU 13 1HB GLU 13 7.291 5.354 2.924 80 1HG GLU 13 2HG GLU 13 7.430 5.695 5.196 81 2HG GLU 13 1HG GLU 13 9.157 5.349 5.244 82 H GLY 14 H GLY 14 6.461 4.427 4.403 83 1HA GLY 14 2HA GLY 14 5.886 1.836 5.611 84 2HA GLY 14 1HA GLY 14 6.312 3.075 6.798 85 H GLY 15 H GLY 15 4.750 3.916 3.810 86 1HA GLY 15 2HA GLY 15 2.539 5.105 5.304 87 2HA GLY 15 1HA GLY 15 2.838 5.273 3.580 88 H CYS 16 H CYS 16 2.988 2.014 3.846 89 HA CYS 16 HA CYS 16 0.498 1.596 2.634 90 1HB CYS 16 2HB CYS 16 2.589 -0.117 3.897 91 2HB CYS 16 1HB CYS 16 1.000 -0.802 3.684 92 H LYS 17 H LYS 17 -0.777 -0.441 3.940 93 HA LYS 17 HA LYS 17 -1.520 0.484 6.647 94 1HB LYS 17 2HB LYS 17 -3.137 1.706 5.478 95 2HB LYS 17 1HB LYS 17 -3.193 0.552 4.153 96 1HG LYS 17 2HG LYS 17 -5.239 0.246 5.231 97 2HG LYS 17 1HG LYS 17 -4.263 -1.057 5.880 98 1HD LYS 17 2HD LYS 17 -3.697 0.446 7.835 99 2HD LYS 17 1HD LYS 17 -4.858 1.607 7.197 100 1HE LYS 17 2HE LYS 17 -5.969 -1.092 7.374 101 2HE LYS 17 1HE LYS 17 -5.449 -0.471 8.940 102 1HZ LYS 17 1HZ LYS 17 -6.663 1.665 8.080 103 2HZ LYS 17 3HZ LYS 17 -7.511 0.548 7.126 104 3HZ LYS 17 2HZ LYS 17 -7.532 0.406 8.819 105 H ALA 18 H ALA 18 -3.194 -1.289 7.526 106 HA ALA 18 HA ALA 18 -1.965 -3.891 7.018 107 1HB ALA 18 3HB ALA 18 -2.940 -2.914 9.256 108 2HB ALA 18 2HB ALA 18 -4.466 -3.554 8.643 109 3HB ALA 18 1HB ALA 18 -3.098 -4.635 8.910 110 H GLY 19 H GLY 19 -3.409 -2.744 4.734 111 1HA GLY 19 2HA GLY 19 -5.070 -5.068 4.086 112 2HA GLY 19 1HA GLY 19 -5.924 -3.518 4.086 113 H CYS 20 H CYS 20 -2.691 -4.579 3.030 114 HA CYS 20 HA CYS 20 -2.596 -2.738 0.838 115 1HB CYS 20 2HB CYS 20 -0.673 -3.908 2.108 116 2HB CYS 20 1HB CYS 20 -0.967 -5.259 1.016 117 H GLN 21 H GLN 21 -3.714 -2.895 -1.013 118 HA GLN 21 HA GLN 21 -4.492 -5.603 -2.006 119 1HB GLN 21 2HB GLN 21 -5.831 -3.032 -1.946 120 2HB GLN 21 1HB GLN 21 -5.672 -3.592 -3.612 121 1HG GLN 21 2HG GLN 21 -6.506 -5.877 -2.684 122 2HG GLN 21 1HG GLN 21 -7.064 -4.935 -1.301 123 1HE2 GLN 21 2HE2 GLN 21 -9.323 -2.970 -3.467 124 2HE2 GLN 21 1HE2 GLN 21 -8.109 -2.653 -2.324 125 H CYS 22 H CYS 22 -2.809 -2.620 -2.727 126 HA CYS 22 HA CYS 22 -2.185 -2.858 -5.431 127 1HB CYS 22 2HB CYS 22 -1.392 -0.903 -4.409 128 2HB CYS 22 1HB CYS 22 -0.824 -1.767 -2.997 129 H THR 23 H THR 23 -0.404 -3.849 -6.516 130 HA THR 23 HA THR 23 0.989 -6.021 -5.014 131 HB THR 23 HB THR 23 -0.707 -7.116 -6.370 132 HG1 THR 23 HG1 THR 23 1.706 -7.680 -6.485 133 1HG2 THR 23 3HG2 THR 23 -1.134 -5.214 -7.895 134 2HG2 THR 23 2HG2 THR 23 0.414 -5.513 -8.686 135 3HG2 THR 23 1HG2 THR 23 -0.874 -6.713 -8.786 136 H SER 24 H SER 24 2.278 -3.753 -5.109 137 HA SER 24 HA SER 24 4.211 -4.061 -7.350 138 1HB SER 24 2HB SER 24 2.671 -2.179 -7.855 139 2HB SER 24 1HB SER 24 3.126 -1.419 -6.333 140 HG SER 24 HG SER 24 4.350 -1.259 -8.665 141 H CYS 25 H CYS 25 3.733 -3.683 -3.944 142 HA CYS 25 HA CYS 25 6.502 -2.798 -3.642 143 1HB CYS 25 2HB CYS 25 5.674 -2.703 -1.148 144 2HB CYS 25 1HB CYS 25 5.276 -1.409 -2.244 145 NH1 ARG 26 NH1 ARG 26 11.655 -7.116 0.714 146 NH2 ARG 26 NH2 ARG 26 12.544 -5.599 2.135 147 H ARG 26 H ARG 26 6.689 -3.961 -1.183 148 HA ARG 26 HA ARG 26 6.645 -6.901 -1.676 149 1HB ARG 26 2HB ARG 26 8.731 -6.560 0.101 150 2HB ARG 26 1HB ARG 26 8.940 -6.779 -1.634 151 1HG ARG 26 2HG ARG 26 8.968 -4.358 -1.973 152 2HG ARG 26 1HG ARG 26 8.651 -4.091 -0.259 153 1HD ARG 26 2HD ARG 26 11.048 -5.661 -1.217 154 2HD ARG 26 1HD ARG 26 11.101 -3.911 -1.005 155 HE ARG 26 HE ARG 26 10.339 -4.457 1.421 156 1HH1 ARG 26 2HH1 ARG 26 10.990 -7.353 0.006 157 2HH1 ARG 26 1HH1 ARG 26 12.302 -7.803 1.044 158 1HH2 ARG 26 1HH2 ARG 26 12.562 -4.675 2.516 159 2HH2 ARG 26 2HH2 ARG 26 13.191 -6.287 2.464 160 H CYS 27 H CYS 27 4.558 -6.337 -0.631 161 HA CYS 27 HA CYS 27 4.589 -5.382 2.115 162 1HB CYS 27 2HB CYS 27 2.769 -5.568 0.007 163 2HB CYS 27 1HB CYS 27 2.165 -6.710 1.196 164 H SER 28 HN SER 28 3.054 -8.263 0.770 165 HA SER 28 HA SER 28 3.139 -9.734 3.233 166 1HB SER 28 2HB SER 28 2.830 -11.727 1.517 167 2HB SER 28 1HB SER 28 1.532 -10.565 1.776 168 HG SER 28 HG SER 28 3.504 -10.023 -0.141 Start of MODEL 8 Raw file had 168 H/Q atoms Start of MODEL 8 1 1H PRO 1 1H PRO 1 -14.514 1.590 -0.930 2 2H PRO 1 2H PRO 1 -15.428 0.992 0.374 3 HA PRO 1 HA PRO 1 -13.587 0.638 1.543 4 1HB PRO 1 2HB PRO 1 -11.925 -0.837 -0.269 5 2HB PRO 1 1HB PRO 1 -12.881 -1.459 1.084 6 1HG PRO 1 2HG PRO 1 -13.396 -1.758 -1.716 7 2HG PRO 1 1HG PRO 1 -14.357 -2.363 -0.359 8 1HD PRO 1 1HD PRO 1 -14.981 -0.199 -2.135 9 2HD PRO 1 2HD PRO 1 -15.941 -0.817 -0.786 10 H GLY 2 H GLY 2 -11.345 1.356 1.782 11 1HA GLY 2 2HA GLY 2 -10.132 2.771 -0.508 12 2HA GLY 2 1HA GLY 2 -10.594 3.776 0.867 13 HA PRO 3 HA PRO 3 -7.123 0.814 2.375 14 1HB PRO 3 2HB PRO 3 -5.828 -0.604 0.407 15 2HB PRO 3 1HB PRO 3 -7.238 -1.216 1.288 16 1HG PRO 3 2HG PRO 3 -7.070 -0.185 -1.506 17 2HG PRO 3 1HG PRO 3 -8.211 -1.344 -0.803 18 1HD PRO 3 1HD PRO 3 -8.734 1.389 -1.333 19 2HD PRO 3 2HD PRO 3 -9.735 0.305 -0.342 20 H CYS 4 H CYS 4 -4.549 0.442 1.226 21 HA CYS 4 HA CYS 4 -3.796 3.278 0.718 22 1HB CYS 4 2HB CYS 4 -1.415 2.235 1.019 23 2HB CYS 4 1HB CYS 4 -2.379 2.513 2.461 24 H CYS 5 H CYS 5 -2.735 0.042 -0.442 25 HA CYS 5 HA CYS 5 -1.740 1.258 -2.906 26 1HB CYS 5 2HB CYS 5 -1.819 -1.605 -1.949 27 2HB CYS 5 1HB CYS 5 -1.082 -1.086 -3.465 28 H ASN 6 H ASN 6 -4.318 1.834 -3.011 29 HA ASN 6 HA ASN 6 -5.761 -0.304 -4.475 30 1HB ASN 6 2HB ASN 6 -6.864 1.383 -2.830 31 2HB ASN 6 1HB ASN 6 -6.658 2.569 -4.120 32 1HD2 ASN 6 2HD2 ASN 6 -9.918 1.408 -5.051 33 2HD2 ASN 6 1HD2 ASN 6 -9.097 2.621 -4.193 34 H ASP 7 H ASP 7 -3.909 2.568 -4.859 35 HA ASP 7 HA ASP 7 -3.494 2.080 -7.690 36 1HB ASP 7 2HB ASP 7 -4.773 4.703 -6.844 37 2HB ASP 7 1HB ASP 7 -4.313 4.235 -8.482 38 H LYS 8 H LYS 8 -2.088 2.345 -5.015 39 HA LYS 8 HA LYS 8 0.099 4.030 -5.991 40 1HB LYS 8 2HB LYS 8 0.119 5.625 -4.233 41 2HB LYS 8 1HB LYS 8 -1.535 5.590 -4.833 42 1HG LYS 8 2HG LYS 8 -1.578 3.645 -2.844 43 2HG LYS 8 1HG LYS 8 -0.498 4.864 -2.164 44 1HD LYS 8 2HD LYS 8 -2.281 6.586 -2.857 45 2HD LYS 8 1HD LYS 8 -3.359 5.207 -3.082 46 1HE LYS 8 2HE LYS 8 -3.809 5.638 -0.866 47 2HE LYS 8 1HE LYS 8 -2.415 4.580 -0.652 48 1HZ LYS 8 2HZ LYS 8 -1.188 6.899 -0.964 49 2HZ LYS 8 1HZ LYS 8 -2.639 7.458 -0.281 50 3HZ LYS 8 3HZ LYS 8 -1.691 6.326 0.554 51 H CYS 9 H CYS 9 1.483 2.186 -5.778 52 HA CYS 9 HA CYS 9 1.622 0.703 -3.275 53 1HB CYS 9 2HB CYS 9 2.624 0.001 -5.570 54 2HB CYS 9 1HB CYS 9 3.960 1.078 -5.156 55 H VAL 10 H VAL 10 1.813 2.115 -1.580 56 HA VAL 10 HA VAL 10 3.799 4.332 -1.692 57 HB VAL 10 HB VAL 10 2.536 4.825 0.546 58 1HG1 VAL 10 2HG1 VAL 10 1.606 5.321 -2.272 59 2HG1 VAL 10 1HG1 VAL 10 0.763 6.032 -0.896 60 3HG1 VAL 10 3HG1 VAL 10 2.457 6.424 -1.191 61 1HG2 VAL 10 2HG2 VAL 10 1.233 2.711 0.467 62 2HG2 VAL 10 1HG2 VAL 10 0.189 4.133 0.479 63 3HG2 VAL 10 3HG2 VAL 10 0.478 3.263 -1.024 64 H CYS 11 H CYS 11 4.493 1.445 -1.136 65 HA CYS 11 HA CYS 11 5.181 1.569 1.716 66 1HB CYS 11 2HB CYS 11 4.632 -0.442 0.013 67 2HB CYS 11 1HB CYS 11 6.391 -0.442 -0.062 68 H GLN 12 H GLN 12 6.674 1.947 -1.432 69 HA GLN 12 HA GLN 12 9.373 1.873 -0.787 70 1HB GLN 12 2HB GLN 12 7.760 3.180 -2.850 71 2HB GLN 12 1HB GLN 12 9.254 4.045 -2.486 72 1HG GLN 12 2HG GLN 12 9.600 1.132 -2.688 73 2HG GLN 12 1HG GLN 12 9.063 1.888 -4.189 74 1HE2 GLN 12 2HE2 GLN 12 12.025 4.133 -4.134 75 2HE2 GLN 12 1HE2 GLN 12 10.341 4.338 -4.180 76 H GLU 13 H GLU 13 7.002 4.131 0.147 77 HA GLU 13 HA GLU 13 9.128 5.695 1.557 78 1HB GLU 13 2HB GLU 13 6.569 6.633 0.249 79 2HB GLU 13 1HB GLU 13 7.393 7.597 1.474 80 1HG GLU 13 2HG GLU 13 9.306 6.650 -0.467 81 2HG GLU 13 1HG GLU 13 7.982 7.479 -1.287 82 H GLY 14 H GLY 14 5.802 6.405 2.130 83 1HA GLY 14 2HA GLY 14 5.436 4.501 4.308 84 2HA GLY 14 1HA GLY 14 5.753 6.148 4.868 85 H GLY 15 H GLY 15 4.130 5.500 1.854 86 1HA GLY 15 2HA GLY 15 1.826 7.052 2.767 87 2HA GLY 15 1HA GLY 15 2.116 6.495 1.126 88 H CYS 16 H CYS 16 2.539 3.649 2.595 89 HA CYS 16 HA CYS 16 0.064 2.589 1.849 90 1HB CYS 16 2HB CYS 16 2.300 1.734 3.664 91 2HB CYS 16 1HB CYS 16 0.770 0.901 3.759 92 H LYS 17 H LYS 17 -1.052 1.259 3.959 93 HA LYS 17 HA LYS 17 -1.559 3.154 6.157 94 1HB LYS 17 2HB LYS 17 -3.514 2.544 3.987 95 2HB LYS 17 1HB LYS 17 -4.133 2.643 5.636 96 1HG LYS 17 2HG LYS 17 -2.419 4.773 4.329 97 2HG LYS 17 1HG LYS 17 -4.179 4.841 4.436 98 1HD LYS 17 2HD LYS 17 -2.760 4.296 6.983 99 2HD LYS 17 1HD LYS 17 -2.536 5.912 6.313 100 1HE LYS 17 2HE LYS 17 -5.172 5.753 5.978 101 2HE LYS 17 1HE LYS 17 -5.032 4.598 7.303 102 1HZ LYS 17 2HZ LYS 17 -3.809 6.291 8.560 103 2HZ LYS 17 1HZ LYS 17 -4.056 7.402 7.300 104 3HZ LYS 17 3HZ LYS 17 -5.382 6.799 8.169 105 H ALA 18 H ALA 18 -3.752 1.908 7.305 106 HA ALA 18 HA ALA 18 -2.535 -0.626 8.174 107 1HB ALA 18 2HB ALA 18 -3.597 1.087 9.737 108 2HB ALA 18 1HB ALA 18 -5.157 0.562 9.104 109 3HB ALA 18 3HB ALA 18 -4.123 -0.581 9.961 110 H GLY 19 H GLY 19 -3.499 -0.638 5.474 111 1HA GLY 19 2HA GLY 19 -5.228 -2.985 5.609 112 2HA GLY 19 1HA GLY 19 -6.007 -1.578 4.875 113 H CYS 20 H CYS 20 -2.797 -3.153 4.708 114 HA CYS 20 HA CYS 20 -2.478 -2.339 1.935 115 1HB CYS 20 2HB CYS 20 -0.645 -2.698 3.731 116 2HB CYS 20 1HB CYS 20 -0.795 -4.407 3.324 117 H GLN 21 H GLN 21 -3.766 -3.354 0.454 118 HA GLN 21 HA GLN 21 -4.195 -6.287 0.685 119 1HB GLN 21 2HB GLN 21 -5.504 -4.055 -0.822 120 2HB GLN 21 1HB GLN 21 -5.541 -5.664 -1.545 121 1HG GLN 21 2HG GLN 21 -6.151 -5.858 1.265 122 2HG GLN 21 1HG GLN 21 -7.214 -4.670 0.510 123 1HE2 GLN 21 2HE2 GLN 21 -8.255 -8.405 0.034 124 2HE2 GLN 21 1HE2 GLN 21 -7.464 -7.720 1.370 125 H CYS 22 H CYS 22 -2.654 -3.808 -1.252 126 HA CYS 22 HA CYS 22 -1.836 -5.213 -3.528 127 1HB CYS 22 2HB CYS 22 -1.285 -2.924 -3.497 128 2HB CYS 22 1HB CYS 22 -0.700 -3.005 -1.848 129 H THR 23 H THR 23 -0.027 -6.527 -3.957 130 HA THR 23 HA THR 23 1.500 -7.496 -1.580 131 HB THR 23 HB THR 23 1.535 -9.624 -3.332 132 HG1 THR 23 HG1 THR 23 -0.203 -8.334 -4.414 133 1HG2 THR 23 3HG2 THR 23 0.213 -8.888 -0.808 134 2HG2 THR 23 2HG2 THR 23 -0.544 -10.235 -1.660 135 3HG2 THR 23 1HG2 THR 23 1.159 -10.322 -1.208 136 H SER 24 H SER 24 2.569 -5.499 -2.773 137 HA SER 24 HA SER 24 4.631 -6.650 -4.588 138 1HB SER 24 2HB SER 24 3.794 -3.845 -5.090 139 2HB SER 24 1HB SER 24 4.320 -5.084 -6.226 140 HG SER 24 HG SER 24 1.895 -4.344 -5.834 141 H CYS 25 H CYS 25 4.030 -4.873 -1.730 142 HA CYS 25 HA CYS 25 6.670 -3.620 -1.934 143 1HB CYS 25 2HB CYS 25 5.744 -2.440 0.220 144 2HB CYS 25 1HB CYS 25 5.266 -1.864 -1.353 145 NH1 ARG 26 NH1 ARG 26 11.678 -2.933 -1.794 146 NH2 ARG 26 NH2 ARG 26 10.768 -0.885 -1.500 147 H ARG 26 H ARG 26 6.868 -3.449 0.779 148 HA ARG 26 HA ARG 26 7.139 -6.259 1.729 149 1HB ARG 26 2HB ARG 26 9.114 -5.219 3.112 150 2HB ARG 26 1HB ARG 26 9.404 -5.601 1.414 151 1HG ARG 26 2HG ARG 26 8.344 -2.887 2.108 152 2HG ARG 26 1HG ARG 26 10.053 -3.223 2.383 153 1HD ARG 26 2HD ARG 26 9.662 -4.276 -0.129 154 2HD ARG 26 1HD ARG 26 8.599 -2.869 -0.150 155 HE ARG 26 HE ARG 26 11.130 -2.100 0.934 156 1HH1 ARG 26 2HH1 ARG 26 11.878 -3.849 -1.447 157 2HH1 ARG 26 1HH1 ARG 26 11.976 -2.669 -2.711 158 1HH2 ARG 26 1HH2 ARG 26 10.270 -0.233 -0.928 159 2HH2 ARG 26 2HH2 ARG 26 11.065 -0.621 -2.417 160 H CYS 27 H CYS 27 5.002 -5.802 2.563 161 HA CYS 27 HA CYS 27 4.792 -3.600 4.524 162 1HB CYS 27 2HB CYS 27 3.126 -4.765 2.611 163 2HB CYS 27 1HB CYS 27 2.473 -5.320 4.142 164 H SER 28 HN SER 28 3.393 -6.845 4.491 165 HA SER 28 HA SER 28 4.097 -7.105 7.384 166 1HB SER 28 2HB SER 28 2.186 -8.920 5.935 167 2HB SER 28 1HB SER 28 2.229 -8.495 7.643 168 HG SER 28 HG SER 28 0.617 -7.284 6.811 Start of MODEL 9 Raw file had 168 H/Q atoms Start of MODEL 9 1 1H PRO 1 1H PRO 1 -12.208 3.301 5.372 2 2H PRO 1 2H PRO 1 -11.811 2.751 6.932 3 HA PRO 1 HA PRO 1 -11.273 0.764 6.129 4 1HB PRO 1 2HB PRO 1 -13.557 0.051 4.545 5 2HB PRO 1 1HB PRO 1 -13.138 -0.512 6.170 6 1HG PRO 1 2HG PRO 1 -15.227 1.297 5.423 7 2HG PRO 1 1HG PRO 1 -14.789 0.749 7.047 8 1HD PRO 1 1HD PRO 1 -14.356 3.334 5.881 9 2HD PRO 1 2HD PRO 1 -13.942 2.785 7.508 10 H GLY 2 H GLY 2 -9.659 1.577 4.669 11 1HA GLY 2 2HA GLY 2 -10.428 1.280 1.811 12 2HA GLY 2 1HA GLY 2 -9.580 2.747 2.301 13 HA PRO 3 HA PRO 3 -6.603 -0.854 1.533 14 1HB PRO 3 2HB PRO 3 -5.942 -0.336 -1.087 15 2HB PRO 3 1HB PRO 3 -7.223 -1.461 -0.605 16 1HG PRO 3 2HG PRO 3 -7.466 1.286 -1.742 17 2HG PRO 3 1HG PRO 3 -8.600 -0.072 -1.837 18 1HD PRO 3 1HD PRO 3 -8.828 2.154 -0.107 19 2HD PRO 3 2HD PRO 3 -9.744 0.637 0.020 20 H CYS 4 H CYS 4 -4.360 -0.115 -0.125 21 HA CYS 4 HA CYS 4 -3.610 2.537 1.013 22 1HB CYS 4 2HB CYS 4 -1.259 1.461 1.236 23 2HB CYS 4 1HB CYS 4 -2.432 1.147 2.508 24 H CYS 5 H CYS 5 -1.990 0.063 -1.040 25 HA CYS 5 HA CYS 5 -0.935 2.177 -2.726 26 1HB CYS 5 2HB CYS 5 -0.690 -0.832 -2.940 27 2HB CYS 5 1HB CYS 5 0.208 0.338 -3.910 28 H ASN 6 H ASN 6 -3.676 2.275 -2.925 29 HA ASN 6 HA ASN 6 -4.408 0.887 -5.439 30 1HB ASN 6 2HB ASN 6 -5.934 1.677 -3.282 31 2HB ASN 6 1HB ASN 6 -6.180 3.023 -4.396 32 1HD2 ASN 6 2HD2 ASN 6 -7.644 -0.682 -5.359 33 2HD2 ASN 6 1HD2 ASN 6 -6.523 -0.519 -4.094 34 H ASP 7 H ASP 7 -3.224 3.818 -4.120 35 HA ASP 7 HA ASP 7 -2.598 4.875 -6.766 36 1HB ASP 7 2HB ASP 7 -4.574 6.190 -4.899 37 2HB ASP 7 1HB ASP 7 -3.591 7.160 -5.997 38 H LYS 8 H LYS 8 -1.440 3.955 -3.997 39 HA LYS 8 HA LYS 8 0.647 5.995 -3.946 40 1HB LYS 8 2HB LYS 8 0.253 6.979 -1.884 41 2HB LYS 8 1HB LYS 8 -1.394 6.760 -2.462 42 1HG LYS 8 2HG LYS 8 -1.202 4.428 -1.200 43 2HG LYS 8 1HG LYS 8 0.076 5.247 -0.305 44 1HD LYS 8 2HD LYS 8 -1.819 5.749 0.967 45 2HD LYS 8 1HD LYS 8 -1.689 7.170 -0.071 46 1HE LYS 8 2HE LYS 8 -3.239 5.931 -1.696 47 2HE LYS 8 1HE LYS 8 -3.555 4.813 -0.369 48 1HZ LYS 8 2HZ LYS 8 -4.029 6.925 0.965 49 2HZ LYS 8 1HZ LYS 8 -4.168 7.692 -0.544 50 3HZ LYS 8 3HZ LYS 8 -5.201 6.406 -0.149 51 H CYS 9 H CYS 9 2.481 4.754 -3.815 52 HA CYS 9 HA CYS 9 2.396 2.181 -2.343 53 1HB CYS 9 2HB CYS 9 3.810 2.554 -4.455 54 2HB CYS 9 1HB CYS 9 4.864 3.554 -3.450 55 H VAL 10 H VAL 10 2.178 2.650 -0.204 56 HA VAL 10 HA VAL 10 3.787 4.857 1.008 57 HB VAL 10 HB VAL 10 2.084 4.136 2.925 58 1HG1 VAL 10 1HG1 VAL 10 1.970 6.088 0.681 59 2HG1 VAL 10 3HG1 VAL 10 0.526 5.918 1.677 60 3HG1 VAL 10 2HG1 VAL 10 2.057 6.384 2.418 61 1HG2 VAL 10 3HG2 VAL 10 0.637 3.595 0.320 62 2HG2 VAL 10 2HG2 VAL 10 0.994 2.404 1.565 63 3HG2 VAL 10 1HG2 VAL 10 -0.139 3.714 1.898 64 H CYS 11 H CYS 11 4.789 2.045 0.468 65 HA CYS 11 HA CYS 11 4.947 0.934 3.169 66 1HB CYS 11 2HB CYS 11 5.113 -0.112 0.697 67 2HB CYS 11 1HB CYS 11 6.824 0.077 1.061 68 H GLN 12 H GLN 12 6.905 2.851 0.985 69 HA GLN 12 HA GLN 12 9.397 2.717 2.198 70 1HB GLN 12 2HB GLN 12 9.516 5.262 1.575 71 2HB GLN 12 1HB GLN 12 9.373 4.065 0.287 72 1HG GLN 12 2HG GLN 12 6.764 4.803 1.346 73 2HG GLN 12 1HG GLN 12 7.641 6.212 0.748 74 1HE2 GLN 12 2HE2 GLN 12 7.251 5.321 -2.637 75 2HE2 GLN 12 1HE2 GLN 12 7.781 6.475 -1.511 76 H GLU 13 H GLU 13 6.513 4.095 3.388 77 HA GLU 13 HA GLU 13 8.008 4.959 5.820 78 1HB GLU 13 2HB GLU 13 7.230 6.976 4.806 79 2HB GLU 13 1HB GLU 13 5.657 6.267 4.436 80 1HG GLU 13 2HG GLU 13 4.859 6.851 6.441 81 2HG GLU 13 1HG GLU 13 6.194 6.032 7.251 82 H GLY 14 H GLY 14 4.539 5.136 5.707 83 1HA GLY 14 2HA GLY 14 4.079 2.438 6.714 84 2HA GLY 14 1HA GLY 14 3.965 3.676 7.970 85 H GLY 15 H GLY 15 3.145 4.385 4.664 86 1HA GLY 15 2HA GLY 15 0.454 5.160 5.486 87 2HA GLY 15 1HA GLY 15 1.162 5.393 3.895 88 H CYS 16 H CYS 16 1.812 2.232 4.278 89 HA CYS 16 HA CYS 16 -0.165 1.372 2.507 90 1HB CYS 16 2HB CYS 16 1.793 0.052 4.330 91 2HB CYS 16 1HB CYS 16 0.457 -0.902 3.736 92 H LYS 17 H LYS 17 -1.394 -0.855 3.544 93 HA LYS 17 HA LYS 17 -2.851 -0.046 5.987 94 1HB LYS 17 2HB LYS 17 -3.994 -0.056 3.233 95 2HB LYS 17 1HB LYS 17 -5.003 -0.705 4.526 96 1HG LYS 17 2HG LYS 17 -3.600 1.950 4.819 97 2HG LYS 17 1HG LYS 17 -5.181 1.828 4.044 98 1HD LYS 17 2HD LYS 17 -6.174 0.903 6.028 99 2HD LYS 17 1HD LYS 17 -4.598 0.699 6.794 100 1HE LYS 17 2HE LYS 17 -5.162 2.693 7.779 101 2HE LYS 17 1HE LYS 17 -4.496 3.347 6.283 102 1HZ LYS 17 3HZ LYS 17 -6.977 2.866 5.512 103 2HZ LYS 17 2HZ LYS 17 -7.264 3.157 7.160 104 3HZ LYS 17 1HZ LYS 17 -6.504 4.338 6.206 105 H ALA 18 H ALA 18 -4.866 -1.921 5.957 106 HA ALA 18 HA ALA 18 -3.312 -4.423 6.196 107 1HB ALA 18 1HB ALA 18 -4.880 -3.657 8.007 108 2HB ALA 18 3HB ALA 18 -6.220 -3.922 6.890 109 3HB ALA 18 2HB ALA 18 -5.223 -5.281 7.411 110 H GLY 19 H GLY 19 -3.867 -3.431 3.532 111 1HA GLY 19 2HA GLY 19 -5.015 -5.867 2.392 112 2HA GLY 19 1HA GLY 19 -5.984 -4.419 2.090 113 H CYS 20 H CYS 20 -2.518 -5.272 2.068 114 HA CYS 20 HA CYS 20 -1.976 -3.343 -0.038 115 1HB CYS 20 2HB CYS 20 -0.410 -4.124 1.861 116 2HB CYS 20 1HB CYS 20 -0.106 -5.531 0.842 117 H GLN 21 H GLN 21 -2.373 -3.721 -2.130 118 HA GLN 21 HA GLN 21 -2.278 -6.534 -3.134 119 1HB GLN 21 2HB GLN 21 -3.455 -4.110 -4.532 120 2HB GLN 21 1HB GLN 21 -3.679 -5.806 -4.962 121 1HG GLN 21 2HG GLN 21 -5.000 -6.229 -3.024 122 2HG GLN 21 1HG GLN 21 -4.530 -4.699 -2.282 123 1HE2 GLN 21 1HE2 GLN 21 -6.780 -3.968 -2.148 124 2HE2 GLN 21 2HE2 GLN 21 -7.635 -3.497 -3.537 125 H CYS 22 H CYS 22 -1.064 -3.276 -3.452 126 HA CYS 22 HA CYS 22 0.422 -3.404 -5.831 127 1HB CYS 22 2HB CYS 22 0.357 -1.288 -4.758 128 2HB CYS 22 1HB CYS 22 0.720 -1.990 -3.197 129 H THR 23 H THR 23 2.059 -4.781 -6.385 130 HA THR 23 HA THR 23 3.549 -6.163 -4.211 131 HB THR 23 HB THR 23 3.526 -6.772 -7.183 132 HG1 THR 23 HG1 THR 23 1.463 -6.974 -6.051 133 1HG2 THR 23 1HG2 THR 23 4.815 -7.905 -4.776 134 2HG2 THR 23 3HG2 THR 23 4.100 -9.080 -5.880 135 3HG2 THR 23 2HG2 THR 23 5.329 -7.956 -6.463 136 H SER 24 H SER 24 4.263 -3.595 -4.369 137 HA SER 24 HA SER 24 6.792 -3.629 -5.957 138 1HB SER 24 2HB SER 24 6.299 -1.641 -6.907 139 2HB SER 24 1HB SER 24 4.645 -1.944 -6.386 140 HG SER 24 HG SER 24 6.676 -0.458 -5.082 141 H CYS 25 H CYS 25 5.464 -3.323 -2.787 142 HA CYS 25 HA CYS 25 7.894 -1.945 -1.892 143 1HB CYS 25 2HB CYS 25 6.452 -1.891 0.296 144 2HB CYS 25 1HB CYS 25 6.163 -0.719 -0.960 145 NH1 ARG 26 NH2 ARG 26 11.290 -7.678 -2.389 146 NH2 ARG 26 NH1 ARG 26 11.630 -5.613 -3.240 147 H ARG 26 H ARG 26 7.610 -2.955 0.625 148 HA ARG 26 HA ARG 26 8.214 -5.862 0.348 149 1HB ARG 26 2HB ARG 26 9.745 -3.691 1.602 150 2HB ARG 26 1HB ARG 26 9.392 -4.993 2.739 151 1HG ARG 26 2HG ARG 26 11.463 -5.563 1.664 152 2HG ARG 26 1HG ARG 26 10.227 -6.614 0.973 153 1HD ARG 26 2HD ARG 26 9.980 -4.997 -0.920 154 2HD ARG 26 1HD ARG 26 11.327 -4.072 -0.257 155 HE ARG 26 HE ARG 26 12.679 -6.233 -0.566 156 1HH1 ARG 26 1HH2 ARG 26 11.259 -8.298 -1.604 157 2HH1 ARG 26 2HH2 ARG 26 11.089 -8.023 -3.306 158 1HH2 ARG 26 1HH1 ARG 26 11.430 -5.958 -4.157 159 2HH2 ARG 26 2HH1 ARG 26 11.861 -4.649 -3.108 160 H CYS 27 H CYS 27 5.954 -6.206 0.715 161 HA CYS 27 HA CYS 27 4.953 -5.242 3.358 162 1HB CYS 27 2HB CYS 27 3.968 -5.133 0.745 163 2HB CYS 27 1HB CYS 27 3.043 -6.420 1.500 164 H SER 28 HN SER 28 4.095 -7.896 1.189 165 HA SER 28 HA SER 28 3.744 -9.717 3.479 166 1HB SER 28 2HB SER 28 2.902 -9.618 0.680 167 2HB SER 28 1HB SER 28 3.462 -11.220 1.153 168 HG SER 28 HG SER 28 1.780 -9.800 2.886 Start of MODEL 10 Raw file had 168 H/Q atoms Start of MODEL 10 1 1H PRO 1 1H PRO 1 -10.342 0.647 2.063 2 2H PRO 1 2H PRO 1 -11.794 0.422 2.917 3 HA PRO 1 HA PRO 1 -10.682 -0.239 4.708 4 1HB PRO 1 2HB PRO 1 -8.888 -2.227 3.684 5 2HB PRO 1 1HB PRO 1 -10.404 -2.475 4.563 6 1HG PRO 1 2HG PRO 1 -9.891 -2.915 1.778 7 2HG PRO 1 1HG PRO 1 -11.405 -3.159 2.661 8 1HD PRO 1 1HD PRO 1 -10.784 -1.093 0.780 9 2HD PRO 1 2HD PRO 1 -12.288 -1.336 1.675 10 H GLY 2 H GLY 2 -8.016 -1.036 2.486 11 1HA GLY 2 2HA GLY 2 -6.412 1.091 3.846 12 2HA GLY 2 1HA GLY 2 -5.725 -0.378 3.165 13 HA PRO 3 HA PRO 3 -6.816 2.702 -0.369 14 1HB PRO 3 2HB PRO 3 -6.644 5.327 0.412 15 2HB PRO 3 1HB PRO 3 -8.157 4.402 0.438 16 1HG PRO 3 2HG PRO 3 -6.401 5.203 2.716 17 2HG PRO 3 1HG PRO 3 -8.146 4.897 2.698 18 1HD PRO 3 1HD PRO 3 -6.168 3.117 3.638 19 2HD PRO 3 2HD PRO 3 -7.858 2.699 3.282 20 H CYS 4 H CYS 4 -4.271 2.251 1.598 21 HA CYS 4 HA CYS 4 -2.432 4.289 0.876 22 1HB CYS 4 2HB CYS 4 -0.649 2.493 1.235 23 2HB CYS 4 1HB CYS 4 -1.640 2.895 2.626 24 H CYS 5 H CYS 5 -2.134 0.975 -0.492 25 HA CYS 5 HA CYS 5 -0.876 2.077 -2.855 26 1HB CYS 5 2HB CYS 5 -1.646 -0.758 -2.157 27 2HB CYS 5 1HB CYS 5 -0.655 -0.279 -3.537 28 H ASN 6 H ASN 6 -3.481 3.057 -2.745 29 HA ASN 6 HA ASN 6 -5.071 1.403 -4.616 30 1HB ASN 6 2HB ASN 6 -6.106 2.821 -2.723 31 2HB ASN 6 1HB ASN 6 -5.669 4.232 -3.688 32 1HD2 ASN 6 2HD2 ASN 6 -9.154 2.858 -4.542 33 2HD2 ASN 6 1HD2 ASN 6 -8.415 3.100 -3.034 34 H ASP 7 H ASP 7 -2.812 3.953 -4.423 35 HA ASP 7 HA ASP 7 -2.500 4.041 -7.320 36 1HB ASP 7 2HB ASP 7 -4.271 5.839 -6.454 37 2HB ASP 7 1HB ASP 7 -2.809 6.716 -6.002 38 H LYS 8 H LYS 8 -1.090 3.492 -4.555 39 HA LYS 8 HA LYS 8 1.473 4.617 -5.390 40 1HB LYS 8 2HB LYS 8 1.890 6.032 -3.526 41 2HB LYS 8 1HB LYS 8 0.278 6.463 -4.088 42 1HG LYS 8 2HG LYS 8 -0.227 4.430 -2.257 43 2HG LYS 8 1HG LYS 8 1.103 5.308 -1.506 44 1HD LYS 8 2HD LYS 8 -1.235 6.802 -2.680 45 2HD LYS 8 1HD LYS 8 -1.348 6.099 -1.067 46 1HE LYS 8 2HE LYS 8 -0.325 7.960 -0.303 47 2HE LYS 8 1HE LYS 8 1.141 7.365 -1.085 48 1HZ LYS 8 3HZ LYS 8 -0.926 9.029 -2.418 49 2HZ LYS 8 2HZ LYS 8 0.530 9.628 -1.781 50 3HZ LYS 8 1HZ LYS 8 0.554 8.535 -3.081 51 H CYS 9 H CYS 9 2.749 2.790 -5.155 52 HA CYS 9 HA CYS 9 2.276 0.940 -2.895 53 1HB CYS 9 2HB CYS 9 3.244 0.285 -5.218 54 2HB CYS 9 1HB CYS 9 4.750 1.001 -4.640 55 H VAL 10 H VAL 10 2.667 2.059 -1.027 56 HA VAL 10 HA VAL 10 5.093 3.788 -0.805 57 HB VAL 10 HB VAL 10 3.709 4.275 1.420 58 1HG1 VAL 10 1HG1 VAL 10 3.846 5.455 -1.285 59 2HG1 VAL 10 3HG1 VAL 10 2.526 6.045 -0.276 60 3HG1 VAL 10 2HG1 VAL 10 4.193 6.194 0.278 61 1HG2 VAL 10 3HG2 VAL 10 1.655 3.584 -0.692 62 2HG2 VAL 10 2HG2 VAL 10 1.859 2.777 0.859 63 3HG2 VAL 10 1HG2 VAL 10 1.298 4.447 0.799 64 H CYS 11 H CYS 11 5.058 0.780 -0.469 65 HA CYS 11 HA CYS 11 5.420 0.477 2.412 66 1HB CYS 11 2HB CYS 11 4.768 -1.184 0.405 67 2HB CYS 11 1HB CYS 11 6.492 -1.517 0.523 68 H GLN 12 H GLN 12 7.432 0.888 -0.452 69 HA GLN 12 HA GLN 12 9.942 0.250 0.563 70 1HB GLN 12 2HB GLN 12 10.897 1.807 -1.044 71 2HB GLN 12 1HB GLN 12 9.503 1.020 -1.783 72 1HG GLN 12 2HG GLN 12 8.363 3.194 -0.516 73 2HG GLN 12 1HG GLN 12 9.899 3.844 -1.092 74 1HE2 GLN 12 2HE2 GLN 12 7.563 2.160 -4.027 75 2HE2 GLN 12 1HE2 GLN 12 7.785 1.330 -2.563 76 H GLU 13 H GLU 13 7.869 2.806 1.429 77 HA GLU 13 HA GLU 13 9.991 3.831 3.274 78 1HB GLU 13 2HB GLU 13 7.756 5.367 1.911 79 2HB GLU 13 1HB GLU 13 8.796 6.035 3.170 80 1HG GLU 13 2HG GLU 13 10.667 6.053 1.812 81 2HG GLU 13 1HG GLU 13 10.074 4.737 0.799 82 H GLY 14 H GLY 14 6.784 5.065 3.489 83 1HA GLY 14 2HA GLY 14 5.801 3.070 5.376 84 2HA GLY 14 1HA GLY 14 6.291 4.583 6.148 85 H GLY 15 H GLY 15 5.107 4.622 2.892 86 1HA GLY 15 2HA GLY 15 2.941 6.410 3.670 87 2HA GLY 15 1HA GLY 15 3.356 5.936 2.031 88 H CYS 16 H CYS 16 3.104 2.982 3.440 89 HA CYS 16 HA CYS 16 0.652 2.405 2.206 90 1HB CYS 16 2HB CYS 16 2.486 1.018 4.088 91 2HB CYS 16 1HB CYS 16 0.837 0.452 4.016 92 H LYS 17 H LYS 17 -0.920 1.013 3.935 93 HA LYS 17 HA LYS 17 -1.730 2.923 6.078 94 1HB LYS 17 2HB LYS 17 -3.413 1.797 3.843 95 2HB LYS 17 1HB LYS 17 -4.148 2.283 5.370 96 1HG LYS 17 2HG LYS 17 -2.306 4.136 3.862 97 2HG LYS 17 1HG LYS 17 -4.029 4.056 3.493 98 1HD LYS 17 2HD LYS 17 -3.291 4.309 6.366 99 2HD LYS 17 1HD LYS 17 -3.029 5.729 5.353 100 1HE LYS 17 2HE LYS 17 -5.536 4.842 4.559 101 2HE LYS 17 1HE LYS 17 -5.540 4.560 6.299 102 1HZ LYS 17 2HZ LYS 17 -4.675 7.119 5.080 103 2HZ LYS 17 1HZ LYS 17 -6.274 6.824 5.573 104 3HZ LYS 17 3HZ LYS 17 -5.019 6.809 6.714 105 H ALA 18 H ALA 18 -3.912 1.527 7.066 106 HA ALA 18 HA ALA 18 -2.571 -0.849 8.199 107 1HB ALA 18 3HB ALA 18 -5.097 0.652 8.906 108 2HB ALA 18 2HB ALA 18 -4.656 -0.870 9.681 109 3HB ALA 18 1HB ALA 18 -3.603 0.537 9.837 110 H GLY 19 H GLY 19 -4.321 -0.433 5.474 111 1HA GLY 19 2HA GLY 19 -5.432 -3.196 5.667 112 2HA GLY 19 1HA GLY 19 -6.451 -1.898 5.042 113 H CYS 20 H CYS 20 -3.006 -2.609 4.524 114 HA CYS 20 HA CYS 20 -2.799 -1.803 1.895 115 1HB CYS 20 2HB CYS 20 -0.997 -2.693 3.465 116 2HB CYS 20 1HB CYS 20 -1.474 -4.300 2.926 117 H GLN 21 H GLN 21 -3.883 -2.380 0.114 118 HA GLN 21 HA GLN 21 -5.048 -5.121 -0.045 119 1HB GLN 21 2HB GLN 21 -6.002 -2.526 -0.799 120 2HB GLN 21 1HB GLN 21 -5.813 -3.489 -2.265 121 1HG GLN 21 2HG GLN 21 -7.079 -4.808 0.094 122 2HG GLN 21 1HG GLN 21 -8.038 -3.619 -0.788 123 1HE2 GLN 21 2HE2 GLN 21 -8.400 -5.652 -3.680 124 2HE2 GLN 21 1HE2 GLN 21 -8.584 -4.092 -3.038 125 H CYS 22 H CYS 22 -2.883 -2.825 -1.590 126 HA CYS 22 HA CYS 22 -2.319 -4.079 -4.028 127 1HB CYS 22 2HB CYS 22 -1.255 -2.020 -3.731 128 2HB CYS 22 1HB CYS 22 -0.831 -2.378 -2.074 129 H THR 23 H THR 23 -0.466 -5.466 -4.572 130 HA THR 23 HA THR 23 0.504 -7.190 -2.349 131 HB THR 23 HB THR 23 0.234 -8.927 -4.505 132 HG1 THR 23 HG1 THR 23 -1.203 -7.138 -5.281 133 1HG2 THR 23 2HG2 THR 23 -0.140 -9.331 -2.071 134 2HG2 THR 23 1HG2 THR 23 -1.693 -8.506 -2.210 135 3HG2 THR 23 3HG2 THR 23 -1.413 -10.010 -3.086 136 H SER 24 H SER 24 2.086 -5.327 -3.126 137 HA SER 24 HA SER 24 4.031 -6.657 -4.935 138 1HB SER 24 2HB SER 24 3.757 -3.703 -5.185 139 2HB SER 24 1HB SER 24 4.199 -4.899 -6.400 140 HG SER 24 HG SER 24 2.192 -4.823 -6.986 141 H CYS 25 H CYS 25 3.511 -5.234 -1.927 142 HA CYS 25 HA CYS 25 6.332 -4.448 -1.752 143 1HB CYS 25 2HB CYS 25 5.413 -3.317 0.414 144 2HB CYS 25 1HB CYS 25 5.196 -2.517 -1.119 145 NH1 ARG 26 NH2 ARG 26 8.752 -3.359 -0.708 146 NH2 ARG 26 NH1 ARG 26 10.499 -3.868 -2.048 147 H ARG 26 H ARG 26 6.266 -4.577 0.960 148 HA ARG 26 HA ARG 26 5.958 -7.476 1.593 149 1HB ARG 26 2HB ARG 26 7.966 -5.528 2.802 150 2HB ARG 26 1HB ARG 26 7.870 -7.262 3.110 151 1HG ARG 26 2HG ARG 26 9.258 -7.612 1.377 152 2HG ARG 26 1HG ARG 26 8.033 -6.947 0.297 153 1HD ARG 26 2HD ARG 26 9.025 -4.647 1.301 154 2HD ARG 26 1HD ARG 26 10.464 -5.659 1.428 155 HE ARG 26 HE ARG 26 9.972 -6.163 -1.086 156 1HH1 ARG 26 1HH2 ARG 26 8.115 -3.614 0.019 157 2HH1 ARG 26 2HH2 ARG 26 8.687 -2.457 -1.136 158 1HH2 ARG 26 2HH1 ARG 26 11.201 -4.514 -2.347 159 2HH2 ARG 26 1HH1 ARG 26 10.433 -2.967 -2.476 160 H CYS 27 H CYS 27 3.812 -6.988 2.304 161 HA CYS 27 HA CYS 27 3.656 -5.013 4.542 162 1HB CYS 27 2HB CYS 27 2.231 -5.355 2.164 163 2HB CYS 27 1HB CYS 27 1.163 -5.998 3.398 164 H SER 28 HN SER 28 1.676 -7.754 3.514 165 HA SER 28 HA SER 28 1.431 -8.632 6.334 166 1HB SER 28 2HB SER 28 -0.346 -8.579 4.202 167 2HB SER 28 1HB SER 28 0.100 -10.279 4.312 168 HG SER 28 HG SER 28 -1.050 -10.394 6.056 Start of MODEL 11 Raw file had 168 H/Q atoms Start of MODEL 11 1 1H PRO 1 1H PRO 1 -10.276 -0.732 3.781 2 2H PRO 1 2H PRO 1 -11.463 -1.845 4.276 3 HA PRO 1 HA PRO 1 -10.561 -3.407 2.997 4 1HB PRO 1 2HB PRO 1 -10.369 -2.129 0.438 5 2HB PRO 1 1HB PRO 1 -11.588 -3.288 0.989 6 1HG PRO 1 2HG PRO 1 -11.918 -0.485 0.536 7 2HG PRO 1 1HG PRO 1 -13.122 -1.642 1.125 8 1HD PRO 1 1HD PRO 1 -11.755 0.410 2.607 9 2HD PRO 1 2HD PRO 1 -13.001 -0.707 3.175 10 H GLY 2 H GLY 2 -9.229 -0.735 1.058 11 1HA GLY 2 2HA GLY 2 -6.593 -1.050 2.312 12 2HA GLY 2 1HA GLY 2 -6.682 -1.579 0.632 13 HA PRO 3 HA PRO 3 -7.376 3.165 0.844 14 1HB PRO 3 2HB PRO 3 -6.463 4.364 3.133 15 2HB PRO 3 1HB PRO 3 -8.122 3.770 2.934 16 1HG PRO 3 2HG PRO 3 -5.890 2.598 4.520 17 2HG PRO 3 1HG PRO 3 -7.637 2.417 4.738 18 1HD PRO 3 1HD PRO 3 -5.880 0.529 3.539 19 2HD PRO 3 2HD PRO 3 -7.656 0.466 3.548 20 H CYS 4 H CYS 4 -4.608 1.399 1.159 21 HA CYS 4 HA CYS 4 -2.946 3.841 0.754 22 1HB CYS 4 2HB CYS 4 -0.958 2.340 1.168 23 2HB CYS 4 1HB CYS 4 -1.941 2.691 2.575 24 H CYS 5 H CYS 5 -2.287 0.485 -0.373 25 HA CYS 5 HA CYS 5 -1.427 1.587 -2.909 26 1HB CYS 5 2HB CYS 5 -1.630 -1.290 -2.008 27 2HB CYS 5 1HB CYS 5 -0.812 -0.714 -3.462 28 H ASN 6 H ASN 6 -4.130 2.136 -2.653 29 HA ASN 6 HA ASN 6 -5.537 0.093 -4.271 30 1HB ASN 6 2HB ASN 6 -7.514 1.219 -3.745 31 2HB ASN 6 1HB ASN 6 -6.547 1.677 -2.346 32 1HD2 ASN 6 2HD2 ASN 6 -6.327 5.102 -3.295 33 2HD2 ASN 6 1HD2 ASN 6 -5.729 3.899 -2.257 34 H ASP 7 H ASP 7 -3.726 2.975 -4.421 35 HA ASP 7 HA ASP 7 -3.621 2.896 -7.331 36 1HB ASP 7 2HB ASP 7 -5.626 4.403 -6.525 37 2HB ASP 7 1HB ASP 7 -4.350 5.548 -6.109 38 H LYS 8 H LYS 8 -1.962 2.825 -4.634 39 HA LYS 8 HA LYS 8 0.320 4.251 -5.762 40 1HB LYS 8 2HB LYS 8 0.576 5.964 -4.197 41 2HB LYS 8 1HB LYS 8 -1.165 5.953 -4.449 42 1HG LYS 8 2HG LYS 8 -1.089 4.217 -2.407 43 2HG LYS 8 1HG LYS 8 0.409 5.069 -2.046 44 1HD LYS 8 2HD LYS 8 -1.126 6.384 -0.899 45 2HD LYS 8 1HD LYS 8 -1.084 7.216 -2.454 46 1HE LYS 8 2HE LYS 8 -2.992 5.358 -2.969 47 2HE LYS 8 1HE LYS 8 -3.247 5.587 -1.239 48 1HZ LYS 8 1HZ LYS 8 -2.849 8.058 -2.623 49 2HZ LYS 8 3HZ LYS 8 -4.181 7.200 -3.228 50 3HZ LYS 8 2HZ LYS 8 -4.105 7.594 -1.577 51 H CYS 9 H CYS 9 1.981 2.827 -5.416 52 HA CYS 9 HA CYS 9 1.914 1.059 -3.035 53 1HB CYS 9 2HB CYS 9 2.821 0.349 -5.352 54 2HB CYS 9 1HB CYS 9 4.221 1.354 -4.975 55 H VAL 10 H VAL 10 2.255 2.312 -1.276 56 HA VAL 10 HA VAL 10 4.386 4.409 -1.308 57 HB VAL 10 HB VAL 10 3.067 4.849 0.949 58 1HG1 VAL 10 2HG1 VAL 10 2.318 5.713 -1.846 59 2HG1 VAL 10 1HG1 VAL 10 1.657 6.473 -0.398 60 3HG1 VAL 10 3HG1 VAL 10 3.389 6.549 -0.721 61 1HG2 VAL 10 3HG2 VAL 10 1.504 2.963 0.586 62 2HG2 VAL 10 2HG2 VAL 10 0.650 4.506 0.603 63 3HG2 VAL 10 1HG2 VAL 10 0.987 3.701 -0.927 64 H CYS 11 H CYS 11 4.849 1.461 -0.829 65 HA CYS 11 HA CYS 11 5.411 1.395 2.043 66 1HB CYS 11 2HB CYS 11 4.863 -0.476 0.198 67 2HB CYS 11 1HB CYS 11 6.619 -0.569 0.201 68 H GLN 12 H GLN 12 7.161 1.845 -0.981 69 HA GLN 12 HA GLN 12 9.789 1.610 -0.109 70 1HB GLN 12 2HB GLN 12 10.346 3.382 -1.820 71 2HB GLN 12 1HB GLN 12 9.365 2.054 -2.441 72 1HG GLN 12 2HG GLN 12 7.491 3.862 -1.442 73 2HG GLN 12 1HG GLN 12 8.704 4.885 -2.213 74 1HE2 GLN 12 2HE2 GLN 12 8.207 2.815 -5.346 75 2HE2 GLN 12 1HE2 GLN 12 9.509 2.976 -4.268 76 H GLU 13 H GLU 13 7.461 3.951 0.722 77 HA GLU 13 HA GLU 13 9.558 5.393 2.301 78 1HB GLU 13 2HB GLU 13 7.090 6.455 0.912 79 2HB GLU 13 1HB GLU 13 7.928 7.364 2.171 80 1HG GLU 13 2HG GLU 13 9.710 6.264 0.100 81 2HG GLU 13 1HG GLU 13 8.562 7.463 -0.500 82 H GLY 14 H GLY 14 6.230 6.194 2.719 83 1HA GLY 14 2HA GLY 14 5.698 4.256 4.833 84 2HA GLY 14 1HA GLY 14 6.035 5.879 5.446 85 H GLY 15 H GLY 15 4.566 5.411 2.334 86 1HA GLY 15 2HA GLY 15 2.248 6.969 3.195 87 2HA GLY 15 1HA GLY 15 2.614 6.481 1.548 88 H CYS 16 H CYS 16 2.874 3.565 3.020 89 HA CYS 16 HA CYS 16 0.433 2.623 2.027 90 1HB CYS 16 2HB CYS 16 2.538 1.584 3.862 91 2HB CYS 16 1HB CYS 16 0.971 0.821 3.925 92 H LYS 17 H LYS 17 -0.863 1.207 3.972 93 HA LYS 17 HA LYS 17 -1.527 2.968 6.231 94 1HB LYS 17 2HB LYS 17 -3.326 2.582 3.857 95 2HB LYS 17 1HB LYS 17 -4.038 2.771 5.459 96 1HG LYS 17 2HG LYS 17 -2.120 4.768 5.399 97 2HG LYS 17 1HG LYS 17 -2.744 4.772 3.750 98 1HD LYS 17 2HD LYS 17 -4.209 6.229 4.871 99 2HD LYS 17 1HD LYS 17 -5.088 4.699 4.878 100 1HE LYS 17 2HE LYS 17 -5.157 4.775 7.124 101 2HE LYS 17 1HE LYS 17 -3.395 4.697 7.161 102 1HZ LYS 17 3HZ LYS 17 -4.976 7.188 6.832 103 2HZ LYS 17 2HZ LYS 17 -4.274 6.668 8.290 104 3HZ LYS 17 1HZ LYS 17 -3.289 7.079 6.968 105 H ALA 18 H ALA 18 -3.886 1.801 7.057 106 HA ALA 18 HA ALA 18 -2.957 -0.901 7.781 107 1HB ALA 18 2HB ALA 18 -4.689 1.096 8.937 108 2HB ALA 18 1HB ALA 18 -5.548 -0.441 8.825 109 3HB ALA 18 3HB ALA 18 -4.014 -0.348 9.690 110 H GLY 19 H GLY 19 -3.611 -0.653 5.043 111 1HA GLY 19 2HA GLY 19 -5.590 -2.782 4.798 112 2HA GLY 19 1HA GLY 19 -6.116 -1.249 4.093 113 H CYS 20 H CYS 20 -3.120 -3.200 4.168 114 HA CYS 20 HA CYS 20 -2.395 -2.222 1.524 115 1HB CYS 20 2HB CYS 20 -0.874 -2.882 3.544 116 2HB CYS 20 1HB CYS 20 -1.041 -4.511 2.893 117 H GLN 21 H GLN 21 -3.977 -3.029 0.079 118 HA GLN 21 HA GLN 21 -4.479 -5.931 -0.051 119 1HB GLN 21 2HB GLN 21 -5.937 -5.382 -1.935 120 2HB GLN 21 1HB GLN 21 -6.261 -4.249 -0.621 121 1HG GLN 21 2HG GLN 21 -4.783 -2.585 -1.682 122 2HG GLN 21 1HG GLN 21 -4.448 -3.716 -2.994 123 1HE2 GLN 21 2HE2 GLN 21 -7.884 -3.466 -4.258 124 2HE2 GLN 21 1HE2 GLN 21 -6.743 -4.671 -3.904 125 H CYS 22 H CYS 22 -2.635 -3.439 -1.682 126 HA CYS 22 HA CYS 22 -1.749 -4.692 -4.006 127 1HB CYS 22 2HB CYS 22 -1.025 -2.481 -3.716 128 2HB CYS 22 1HB CYS 22 -0.590 -2.755 -2.042 129 H THR 23 H THR 23 0.281 -5.839 -4.415 130 HA THR 23 HA THR 23 1.418 -7.300 -2.086 131 HB THR 23 HB THR 23 -0.190 -8.873 -2.968 132 HG1 THR 23 HG1 THR 23 1.952 -9.659 -2.594 133 1HG2 THR 23 1HG2 THR 23 -0.216 -7.520 -5.224 134 2HG2 THR 23 3HG2 THR 23 1.001 -8.698 -5.715 135 3HG2 THR 23 2HG2 THR 23 -0.605 -9.240 -5.228 136 H SER 24 H SER 24 2.766 -5.249 -3.046 137 HA SER 24 HA SER 24 4.875 -6.496 -4.731 138 1HB SER 24 2HB SER 24 3.680 -3.749 -5.177 139 2HB SER 24 1HB SER 24 5.077 -4.399 -6.031 140 HG SER 24 HG SER 24 2.729 -4.634 -6.866 141 H CYS 25 H CYS 25 4.138 -4.795 -1.881 142 HA CYS 25 HA CYS 25 6.859 -3.708 -1.776 143 1HB CYS 25 2HB CYS 25 5.855 -2.472 0.252 144 2HB CYS 25 1HB CYS 25 5.424 -1.899 -1.337 145 NH1 ARG 26 NH2 ARG 26 10.390 -8.704 4.611 146 NH2 ARG 26 NH1 ARG 26 11.344 -9.589 2.762 147 H ARG 26 H ARG 26 6.772 -3.621 0.943 148 HA ARG 26 HA ARG 26 6.807 -6.475 1.798 149 1HB ARG 26 2HB ARG 26 8.978 -4.693 1.741 150 2HB ARG 26 1HB ARG 26 8.433 -4.648 3.418 151 1HG ARG 26 2HG ARG 26 9.113 -6.775 3.822 152 2HG ARG 26 1HG ARG 26 8.522 -7.354 2.263 153 1HD ARG 26 2HD ARG 26 10.524 -7.000 1.220 154 2HD ARG 26 1HD ARG 26 10.870 -5.545 2.156 155 HE ARG 26 HE ARG 26 12.258 -6.979 3.408 156 1HH1 ARG 26 1HH2 ARG 26 10.163 -7.907 5.171 157 2HH1 ARG 26 2HH2 ARG 26 10.115 -9.619 4.907 158 1HH2 ARG 26 2HH1 ARG 26 11.847 -9.471 1.905 159 2HH2 ARG 26 1HH1 ARG 26 11.069 -10.504 3.057 160 H CYS 27 H CYS 27 4.850 -6.565 2.927 161 HA CYS 27 HA CYS 27 4.394 -4.276 4.813 162 1HB CYS 27 2HB CYS 27 3.064 -4.857 2.430 163 2HB CYS 27 1HB CYS 27 2.006 -5.498 3.673 164 H SER 28 HN SER 28 2.618 -7.200 3.923 165 HA SER 28 HA SER 28 2.959 -8.215 6.720 166 1HB SER 28 2HB SER 28 0.478 -9.120 6.114 167 2HB SER 28 1HB SER 28 0.768 -7.606 6.965 168 HG SER 28 HG SER 28 -0.263 -6.777 5.325 Start of MODEL 12 Raw file had 168 H/Q atoms Start of MODEL 12 1 1H PRO 1 1H PRO 1 12.705 4.426 -2.381 2 2H PRO 1 2H PRO 1 13.312 3.828 -3.852 3 HA PRO 1 HA PRO 1 13.590 1.823 -2.967 4 1HB PRO 1 2HB PRO 1 15.006 2.361 -0.531 5 2HB PRO 1 1HB PRO 1 15.658 1.747 -2.058 6 1HG PRO 1 2HG PRO 1 15.994 4.356 -0.921 7 2HG PRO 1 1HG PRO 1 16.642 3.738 -2.447 8 1HD PRO 1 1HD PRO 1 14.528 5.632 -2.079 9 2HD PRO 1 2HD PRO 1 15.168 4.997 -3.599 10 H GLY 2 H GLY 2 11.145 2.578 -2.427 11 1HA GLY 2 2HA GLY 2 10.645 1.536 0.284 12 2HA GLY 2 1HA GLY 2 10.053 3.169 -0.026 13 HA PRO 3 HA PRO 3 7.251 -0.191 -1.932 14 1HB PRO 3 2HB PRO 3 5.818 -1.077 0.239 15 2HB PRO 3 1HB PRO 3 7.282 -1.878 -0.358 16 1HG PRO 3 2HG PRO 3 6.931 -0.173 2.063 17 2HG PRO 3 1HG PRO 3 8.113 -1.456 1.757 18 1HD PRO 3 1HD PRO 3 8.610 1.328 1.605 19 2HD PRO 3 2HD PRO 3 9.671 0.041 0.994 20 H CYS 4 H CYS 4 4.595 -0.271 -0.978 21 HA CYS 4 HA CYS 4 3.867 2.600 -1.219 22 1HB CYS 4 2HB CYS 4 1.498 1.561 -1.433 23 2HB CYS 4 1HB CYS 4 2.582 1.392 -2.806 24 H CYS 5 H CYS 5 2.537 -0.186 0.635 25 HA CYS 5 HA CYS 5 1.644 1.683 2.704 26 1HB CYS 5 2HB CYS 5 1.314 -1.312 2.512 27 2HB CYS 5 1HB CYS 5 0.552 -0.272 3.710 28 H ASN 6 H ASN 6 4.176 2.002 3.044 29 HA ASN 6 HA ASN 6 5.289 -0.110 4.811 30 1HB ASN 6 2HB ASN 6 6.557 1.588 3.099 31 2HB ASN 6 1HB ASN 6 6.631 2.543 4.581 32 1HD2 ASN 6 2HD2 ASN 6 8.456 -0.196 6.296 33 2HD2 ASN 6 1HD2 ASN 6 7.043 0.702 6.575 34 H ASP 7 H ASP 7 3.652 2.886 4.759 35 HA ASP 7 HA ASP 7 2.999 2.748 7.586 36 1HB ASP 7 2HB ASP 7 4.855 4.832 6.467 37 2HB ASP 7 1HB ASP 7 3.672 5.323 7.681 38 H LYS 8 H LYS 8 1.850 2.616 4.833 39 HA LYS 8 HA LYS 8 -0.331 4.555 5.251 40 1HB LYS 8 2HB LYS 8 -0.009 5.821 3.366 41 2HB LYS 8 1HB LYS 8 1.671 5.377 3.634 42 1HG LYS 8 2HG LYS 8 1.263 3.372 2.061 43 2HG LYS 8 1HG LYS 8 -0.279 4.123 1.648 44 1HD LYS 8 2HD LYS 8 2.501 5.232 1.216 45 2HD LYS 8 1HD LYS 8 1.266 4.884 0.005 46 1HE LYS 8 2HE LYS 8 -0.139 6.617 1.460 47 2HE LYS 8 1HE LYS 8 1.470 7.189 1.899 48 1HZ LYS 8 3HZ LYS 8 1.216 6.678 -0.903 49 2HZ LYS 8 2HZ LYS 8 0.099 7.839 -0.363 50 3HZ LYS 8 1HZ LYS 8 1.762 8.071 -0.105 51 H CYS 9 H CYS 9 -2.132 4.155 3.804 52 HA CYS 9 HA CYS 9 -2.175 1.449 2.557 53 1HB CYS 9 2HB CYS 9 -3.408 1.680 4.884 54 2HB CYS 9 1HB CYS 9 -4.631 2.517 3.924 55 H VAL 10 H VAL 10 -2.113 2.256 0.535 56 HA VAL 10 HA VAL 10 -3.887 4.530 -0.249 57 HB VAL 10 HB VAL 10 -2.281 4.297 -2.305 58 1HG1 VAL 10 3HG1 VAL 10 -1.463 5.491 0.350 59 2HG1 VAL 10 2HG1 VAL 10 -0.765 5.929 -1.209 60 3HG1 VAL 10 1HG1 VAL 10 -2.461 6.278 -0.873 61 1HG2 VAL 10 2HG2 VAL 10 -1.178 2.252 -1.409 62 2HG2 VAL 10 1HG2 VAL 10 -0.028 3.566 -1.658 63 3HG2 VAL 10 3HG2 VAL 10 -0.608 3.195 -0.036 64 H CYS 11 H CYS 11 -4.756 1.676 -0.036 65 HA CYS 11 HA CYS 11 -5.012 0.896 -2.855 66 1HB CYS 11 2HB CYS 11 -4.865 -0.458 -0.529 67 2HB CYS 11 1HB CYS 11 -6.611 -0.401 -0.741 68 H GLN 12 H GLN 12 -6.908 2.299 -0.254 69 HA GLN 12 HA GLN 12 -9.481 2.128 -1.291 70 1HB GLN 12 2HB GLN 12 -8.207 3.648 0.719 71 2HB GLN 12 1HB GLN 12 -9.070 4.799 -0.302 72 1HG GLN 12 2HG GLN 12 -10.806 2.592 0.043 73 2HG GLN 12 1HG GLN 12 -10.144 2.954 1.637 74 1HE2 GLN 12 2HE2 GLN 12 -12.873 5.445 0.019 75 2HE2 GLN 12 1HE2 GLN 12 -12.451 3.970 -0.707 76 H GLU 13 H GLU 13 -6.803 3.893 -2.432 77 HA GLU 13 HA GLU 13 -8.539 5.046 -4.577 78 1HB GLU 13 2HB GLU 13 -6.007 6.210 -3.370 79 2HB GLU 13 1HB GLU 13 -6.868 6.889 -4.753 80 1HG GLU 13 2HG GLU 13 -8.766 7.429 -3.447 81 2HG GLU 13 1HG GLU 13 -8.260 6.375 -2.127 82 H GLY 14 H GLY 14 -5.120 5.397 -4.778 83 1HA GLY 14 2HA GLY 14 -4.612 2.895 -6.183 84 2HA GLY 14 1HA GLY 14 -4.697 4.293 -7.262 85 H GLY 15 H GLY 15 -3.618 4.638 -3.979 86 1HA GLY 15 2HA GLY 15 -1.069 5.709 -4.919 87 2HA GLY 15 1HA GLY 15 -1.638 5.696 -3.257 88 H CYS 16 H CYS 16 -2.083 2.546 -3.931 89 HA CYS 16 HA CYS 16 0.130 1.650 -2.470 90 1HB CYS 16 2HB CYS 16 -1.894 0.407 -4.288 91 2HB CYS 16 1HB CYS 16 -0.442 -0.497 -3.939 92 H LYS 17 H LYS 17 1.392 -0.321 -3.932 93 HA LYS 17 HA LYS 17 2.531 0.901 -6.370 94 1HB LYS 17 2HB LYS 17 4.056 0.458 -3.805 95 2HB LYS 17 1HB LYS 17 4.879 0.430 -5.365 96 1HG LYS 17 2HG LYS 17 3.600 2.688 -5.769 97 2HG LYS 17 1HG LYS 17 3.479 2.714 -4.009 98 1HD LYS 17 2HD LYS 17 5.507 3.790 -4.263 99 2HD LYS 17 1HD LYS 17 6.072 2.121 -4.184 100 1HE LYS 17 2HE LYS 17 5.875 2.057 -6.718 101 2HE LYS 17 1HE LYS 17 5.624 3.802 -6.661 102 1HZ LYS 17 2HZ LYS 17 7.901 2.744 -5.180 103 2HZ LYS 17 1HZ LYS 17 8.016 2.716 -6.875 104 3HZ LYS 17 3HZ LYS 17 7.756 4.185 -6.069 105 H ALA 18 H ALA 18 4.677 -0.798 -6.753 106 HA ALA 18 HA ALA 18 3.284 -3.372 -7.165 107 1HB ALA 18 3HB ALA 18 6.016 -2.413 -8.074 108 2HB ALA 18 2HB ALA 18 5.268 -3.939 -8.543 109 3HB ALA 18 1HB ALA 18 4.544 -2.411 -9.044 110 H GLY 19 H GLY 19 3.988 -2.659 -4.458 111 1HA GLY 19 2HA GLY 19 5.437 -5.087 -3.717 112 2HA GLY 19 1HA GLY 19 6.303 -3.598 -3.323 113 H CYS 20 H CYS 20 2.928 -4.771 -3.099 114 HA CYS 20 HA CYS 20 2.418 -3.145 -0.757 115 1HB CYS 20 2HB CYS 20 0.757 -4.003 -2.563 116 2HB CYS 20 1HB CYS 20 0.732 -5.483 -1.607 117 H GLN 21 H GLN 21 3.355 -3.667 1.162 118 HA GLN 21 HA GLN 21 3.645 -6.546 1.883 119 1HB GLN 21 2HB GLN 21 4.993 -5.582 3.823 120 2HB GLN 21 1HB GLN 21 5.690 -5.321 2.224 121 1HG GLN 21 2HG GLN 21 5.310 -3.062 2.278 122 2HG GLN 21 1HG GLN 21 3.813 -3.231 3.194 123 1HE2 GLN 21 2HE2 GLN 21 7.374 -3.100 5.252 124 2HE2 GLN 21 1HE2 GLN 21 7.376 -3.585 3.625 125 H CYS 22 H CYS 22 2.054 -3.557 2.716 126 HA CYS 22 HA CYS 22 1.006 -4.029 5.249 127 1HB CYS 22 2HB CYS 22 0.492 -1.938 4.368 128 2HB CYS 22 1HB CYS 22 0.161 -2.590 2.780 129 H THR 23 H THR 23 -1.258 -4.704 5.768 130 HA THR 23 HA THR 23 -2.394 -6.752 3.938 131 HB THR 23 HB THR 23 -0.906 -7.894 5.629 132 HG1 THR 23 HG1 THR 23 -2.842 -8.854 4.768 133 1HG2 THR 23 2HG2 THR 23 -2.146 -6.031 7.362 134 2HG2 THR 23 1HG2 THR 23 -2.700 -7.629 7.866 135 3HG2 THR 23 3HG2 THR 23 -0.973 -7.278 7.789 136 H SER 24 H SER 24 -3.548 -4.390 4.019 137 HA SER 24 HA SER 24 -5.920 -4.799 5.752 138 1HB SER 24 2HB SER 24 -4.232 -3.190 6.820 139 2HB SER 24 1HB SER 24 -4.622 -2.084 5.506 140 HG SER 24 HG SER 24 -6.873 -2.419 6.169 141 H CYS 25 H CYS 25 -4.794 -4.250 2.642 142 HA CYS 25 HA CYS 25 -7.294 -2.906 1.928 143 1HB CYS 25 2HB CYS 25 -5.974 -2.295 -0.179 144 2HB CYS 25 1HB CYS 25 -5.626 -1.378 1.266 145 NH1 ARG 26 NH2 ARG 26 -10.778 -7.677 1.730 146 NH2 ARG 26 NH1 ARG 26 -10.790 -5.467 2.208 147 H ARG 26 H ARG 26 -7.196 -3.446 -0.576 148 HA ARG 26 HA ARG 26 -7.331 -6.408 -0.841 149 1HB ARG 26 2HB ARG 26 -9.335 -4.565 -1.349 150 2HB ARG 26 1HB ARG 26 -8.603 -4.756 -2.942 151 1HG ARG 26 2HG ARG 26 -10.386 -6.404 -2.664 152 2HG ARG 26 1HG ARG 26 -8.826 -7.226 -2.715 153 1HD ARG 26 2HD ARG 26 -10.350 -8.039 -0.879 154 2HD ARG 26 1HD ARG 26 -8.790 -7.449 -0.307 155 HE ARG 26 HE ARG 26 -10.692 -5.301 -0.286 156 1HH1 ARG 26 1HH2 ARG 26 -10.680 -8.419 1.068 157 2HH1 ARG 26 2HH2 ARG 26 -10.965 -7.885 2.690 158 1HH2 ARG 26 2HH1 ARG 26 -10.701 -4.517 1.910 159 2HH2 ARG 26 1HH1 ARG 26 -10.977 -5.676 3.167 160 H CYS 27 H CYS 27 -5.360 -6.978 -1.768 161 HA CYS 27 HA CYS 27 -4.449 -5.193 -3.999 162 1HB CYS 27 2HB CYS 27 -3.373 -5.432 -1.438 163 2HB CYS 27 1HB CYS 27 -2.346 -6.459 -2.419 164 H SER 28 HN SER 28 -3.190 -8.077 -2.394 165 HA SER 28 HA SER 28 -2.514 -9.371 -4.901 166 1HB SER 28 2HB SER 28 -2.492 -10.193 -2.011 167 2HB SER 28 1HB SER 28 -2.264 -11.407 -3.265 168 HG SER 28 HG SER 28 -0.805 -8.982 -3.185 Start of MODEL 13 Raw file had 168 H/Q atoms Start of MODEL 13 1 1H PRO 1 1H PRO 1 -14.363 -2.227 -4.343 2 2H PRO 1 2H PRO 1 -14.508 -1.653 -5.938 3 HA PRO 1 HA PRO 1 -12.648 -0.480 -5.723 4 1HB PRO 1 2HB PRO 1 -13.043 0.955 -3.273 5 2HB PRO 1 1HB PRO 1 -13.207 1.559 -4.928 6 1HG PRO 1 2HG PRO 1 -15.290 1.005 -3.042 7 2HG PRO 1 1HG PRO 1 -15.448 1.603 -4.700 8 1HD PRO 1 1HD PRO 1 -16.086 -1.006 -3.706 9 2HD PRO 1 2HD PRO 1 -16.235 -0.403 -5.360 10 H GLY 2 H GLY 2 -10.597 -0.659 -4.733 11 1HA GLY 2 2HA GLY 2 -10.371 -1.803 -2.041 12 2HA GLY 2 1HA GLY 2 -9.853 -2.876 -3.339 13 HA PRO 3 HA PRO 3 -6.797 0.804 -2.739 14 1HB PRO 3 2HB PRO 3 -6.048 0.883 -0.091 15 2HB PRO 3 1HB PRO 3 -7.322 1.902 -0.785 16 1HG PRO 3 2HG PRO 3 -7.584 -0.495 0.967 17 2HG PRO 3 1HG PRO 3 -8.687 0.875 0.771 18 1HD PRO 3 1HD PRO 3 -9.012 -1.686 -0.381 19 2HD PRO 3 2HD PRO 3 -9.904 -0.218 -0.835 20 H CYS 4 H CYS 4 -4.482 0.456 -1.135 21 HA CYS 4 HA CYS 4 -3.687 -2.307 -1.958 22 1HB CYS 4 2HB CYS 4 -1.317 -1.249 -1.672 23 2HB CYS 4 1HB CYS 4 -2.213 -0.894 -3.142 24 H CYS 5 H CYS 5 -2.618 0.099 0.489 25 HA CYS 5 HA CYS 5 -1.770 -2.057 2.252 26 1HB CYS 5 2HB CYS 5 -1.782 0.943 2.599 27 2HB CYS 5 1HB CYS 5 -1.082 -0.194 3.751 28 H ASN 6 H ASN 6 -4.426 -2.450 1.965 29 HA ASN 6 HA ASN 6 -5.815 -1.132 4.227 30 1HB ASN 6 2HB ASN 6 -6.859 -1.896 1.908 31 2HB ASN 6 1HB ASN 6 -6.933 -3.471 2.696 32 1HD2 ASN 6 2HD2 ASN 6 -9.243 -0.412 4.197 33 2HD2 ASN 6 1HD2 ASN 6 -7.854 -0.034 3.298 34 H ASP 7 H ASP 7 -4.071 -3.933 3.311 35 HA ASP 7 HA ASP 7 -3.880 -4.868 6.056 36 1HB ASP 7 2HB ASP 7 -5.336 -6.472 3.934 37 2HB ASP 7 1HB ASP 7 -4.631 -7.216 5.370 38 H LYS 8 H LYS 8 -2.282 -3.922 3.599 39 HA LYS 8 HA LYS 8 -0.150 -5.899 3.888 40 1HB LYS 8 2HB LYS 8 -0.030 -6.644 1.633 41 2HB LYS 8 1HB LYS 8 -1.721 -6.808 2.091 42 1HG LYS 8 2HG LYS 8 -1.675 -4.237 1.088 43 2HG LYS 8 1HG LYS 8 -0.484 -5.035 0.059 44 1HD LYS 8 2HD LYS 8 -3.303 -6.036 0.580 45 2HD LYS 8 1HD LYS 8 -2.764 -5.215 -0.886 46 1HE LYS 8 2HE LYS 8 -0.922 -7.317 -0.412 47 2HE LYS 8 1HE LYS 8 -2.533 -8.002 -0.201 48 1HZ LYS 8 3HZ LYS 8 -2.179 -6.226 -2.474 49 2HZ LYS 8 2HZ LYS 8 -1.371 -7.718 -2.566 50 3HZ LYS 8 1HZ LYS 8 -3.056 -7.673 -2.352 51 H CYS 9 H CYS 9 1.386 -4.283 4.429 52 HA CYS 9 HA CYS 9 1.558 -1.831 2.830 53 1HB CYS 9 2HB CYS 9 2.489 -2.163 5.230 54 2HB CYS 9 1HB CYS 9 3.827 -3.012 4.454 55 H VAL 10 H VAL 10 1.776 -2.409 0.711 56 HA VAL 10 HA VAL 10 3.717 -4.516 -0.091 57 HB VAL 10 HB VAL 10 2.510 -3.885 -2.361 58 1HG1 VAL 10 1HG1 VAL 10 1.473 -5.647 -0.137 59 2HG1 VAL 10 3HG1 VAL 10 0.834 -5.698 -1.780 60 3HG1 VAL 10 2HG1 VAL 10 2.520 -6.118 -1.476 61 1HG2 VAL 10 2HG2 VAL 10 1.155 -2.089 -1.313 62 2HG2 VAL 10 1HG2 VAL 10 0.136 -3.369 -1.971 63 3HG2 VAL 10 3HG2 VAL 10 0.437 -3.284 -0.242 64 H CYS 11 H CYS 11 4.465 -1.639 0.628 65 HA CYS 11 HA CYS 11 5.247 -0.585 -1.988 66 1HB CYS 11 2HB CYS 11 4.744 0.518 0.418 67 2HB CYS 11 1HB CYS 11 6.498 0.415 0.488 68 H GLN 12 H GLN 12 6.662 -2.335 0.699 69 HA GLN 12 HA GLN 12 9.377 -2.154 0.133 70 1HB GLN 12 2HB GLN 12 7.679 -3.956 1.601 71 2HB GLN 12 1HB GLN 12 8.926 -4.870 0.752 72 1HG GLN 12 2HG GLN 12 9.446 -2.473 2.535 73 2HG GLN 12 1HG GLN 12 9.674 -4.156 3.011 74 1HE2 GLN 12 2HE2 GLN 12 12.965 -2.882 1.789 75 2HE2 GLN 12 1HE2 GLN 12 11.915 -2.476 3.059 76 H GLU 13 H GLU 13 6.921 -3.660 -1.678 77 HA GLU 13 HA GLU 13 9.006 -4.652 -3.576 78 1HB GLU 13 2HB GLU 13 6.303 -5.901 -2.977 79 2HB GLU 13 1HB GLU 13 7.441 -6.472 -4.199 80 1HG GLU 13 2HG GLU 13 9.121 -6.484 -2.145 81 2HG GLU 13 1HG GLU 13 7.628 -6.615 -1.214 82 H GLY 14 H GLY 14 5.661 -4.928 -4.393 83 1HA GLY 14 2HA GLY 14 5.430 -2.307 -5.652 84 2HA GLY 14 1HA GLY 14 5.685 -3.617 -6.810 85 H GLY 15 H GLY 15 3.989 -4.032 -3.778 86 1HA GLY 15 2HA GLY 15 1.637 -4.978 -5.262 87 2HA GLY 15 1HA GLY 15 1.929 -5.179 -3.541 88 H CYS 16 H CYS 16 2.525 -1.981 -3.762 89 HA CYS 16 HA CYS 16 0.133 -1.220 -2.547 90 1HB CYS 16 2HB CYS 16 2.408 0.201 -3.856 91 2HB CYS 16 1HB CYS 16 0.927 1.087 -3.611 92 H LYS 17 H LYS 17 -0.900 0.962 -3.849 93 HA LYS 17 HA LYS 17 -1.698 0.156 -6.580 94 1HB LYS 17 2HB LYS 17 -3.485 0.092 -4.181 95 2HB LYS 17 1HB LYS 17 -4.166 0.652 -5.709 96 1HG LYS 17 2HG LYS 17 -3.772 -1.399 -6.783 97 2HG LYS 17 1HG LYS 17 -2.562 -1.893 -5.598 98 1HD LYS 17 2HD LYS 17 -4.680 -1.637 -3.957 99 2HD LYS 17 1HD LYS 17 -5.530 -2.044 -5.448 100 1HE LYS 17 2HE LYS 17 -3.124 -3.660 -4.703 101 2HE LYS 17 1HE LYS 17 -4.630 -3.954 -3.834 102 1HZ LYS 17 2HZ LYS 17 -4.703 -3.773 -6.759 103 2HZ LYS 17 1HZ LYS 17 -4.104 -5.196 -6.051 104 3HZ LYS 17 3HZ LYS 17 -5.682 -4.679 -5.708 105 H ALA 18 H ALA 18 -3.749 1.943 -6.998 106 HA ALA 18 HA ALA 18 -2.314 4.520 -6.806 107 1HB ALA 18 1HB ALA 18 -3.922 3.348 -8.760 108 2HB ALA 18 3HB ALA 18 -4.947 4.604 -8.066 109 3HB ALA 18 2HB ALA 18 -3.372 5.023 -8.739 110 H GLY 19 H GLY 19 -3.443 3.396 -4.382 111 1HA GLY 19 2HA GLY 19 -4.973 5.731 -3.496 112 2HA GLY 19 1HA GLY 19 -5.882 4.215 -3.450 113 H CYS 20 H CYS 20 -2.571 5.265 -2.626 114 HA CYS 20 HA CYS 20 -2.335 3.310 -0.517 115 1HB CYS 20 2HB CYS 20 -0.490 4.453 -1.940 116 2HB CYS 20 1HB CYS 20 -0.617 5.762 -0.768 117 H GLN 21 H GLN 21 -3.794 3.591 1.164 118 HA GLN 21 HA GLN 21 -4.171 6.281 2.335 119 1HB GLN 21 2HB GLN 21 -5.462 3.603 2.624 120 2HB GLN 21 1HB GLN 21 -5.489 4.657 4.039 121 1HG GLN 21 2HG GLN 21 -6.599 6.403 2.823 122 2HG GLN 21 1HG GLN 21 -6.345 5.576 1.286 123 1HE2 GLN 21 2HE2 GLN 21 -9.444 3.951 1.578 124 2HE2 GLN 21 1HE2 GLN 21 -8.297 4.709 0.584 125 H CYS 22 H CYS 22 -2.626 3.196 2.991 126 HA CYS 22 HA CYS 22 -1.831 3.429 5.650 127 1HB CYS 22 2HB CYS 22 -1.237 1.416 4.610 128 2HB CYS 22 1HB CYS 22 -0.679 2.229 3.164 129 H THR 23 H THR 23 0.304 4.098 6.499 130 HA THR 23 HA THR 23 1.701 6.205 4.946 131 HB THR 23 HB THR 23 1.681 7.273 7.489 132 HG1 THR 23 HG1 THR 23 -0.074 5.609 7.778 133 1HG2 THR 23 2HG2 THR 23 1.203 8.156 5.039 134 2HG2 THR 23 1HG2 THR 23 -0.476 8.027 5.562 135 3HG2 THR 23 3HG2 THR 23 0.647 9.061 6.447 136 H SER 24 H SER 24 2.781 3.881 5.114 137 HA SER 24 HA SER 24 4.835 4.106 7.252 138 1HB SER 24 2HB SER 24 2.959 2.351 7.685 139 2HB SER 24 1HB SER 24 3.766 1.418 6.429 140 HG SER 24 HG SER 24 4.486 1.861 9.008 141 H CYS 25 H CYS 25 4.197 3.780 3.925 142 HA CYS 25 HA CYS 25 6.839 2.580 3.496 143 1HB CYS 25 2HB CYS 25 5.881 2.320 1.114 144 2HB CYS 25 1HB CYS 25 5.326 1.211 2.338 145 NH1 ARG 26 NH2 ARG 26 12.250 2.994 1.847 146 NH2 ARG 26 NH1 ARG 26 13.084 2.459 -0.183 147 H ARG 26 H ARG 26 6.917 3.562 0.953 148 HA ARG 26 HA ARG 26 7.160 6.516 1.265 149 1HB ARG 26 2HB ARG 26 8.854 5.002 -0.707 150 2HB ARG 26 1HB ARG 26 9.211 6.511 0.134 151 1HG ARG 26 2HG ARG 26 10.541 5.197 1.435 152 2HG ARG 26 1HG ARG 26 9.026 4.780 2.237 153 1HD ARG 26 2HD ARG 26 9.827 2.661 1.729 154 2HD ARG 26 1HD ARG 26 8.860 2.991 0.292 155 HE ARG 26 HE ARG 26 10.884 3.299 -0.958 156 1HH1 ARG 26 1HH2 ARG 26 11.491 3.311 2.416 157 2HH1 ARG 26 2HH2 ARG 26 13.129 2.770 2.267 158 1HH2 ARG 26 2HH1 ARG 26 12.964 2.366 -1.171 159 2HH2 ARG 26 1HH1 ARG 26 13.963 2.235 0.237 160 H CYS 27 H CYS 27 5.289 7.122 0.164 161 HA CYS 27 HA CYS 27 4.886 5.741 -2.469 162 1HB CYS 27 2HB CYS 27 3.381 5.588 -0.121 163 2HB CYS 27 1HB CYS 27 2.495 6.722 -1.121 164 H SER 28 HN SER 28 3.248 8.336 -0.710 165 HA SER 28 HA SER 28 3.019 9.993 -3.090 166 1HB SER 28 2HB SER 28 2.337 11.734 -1.238 167 2HB SER 28 1HB SER 28 1.275 10.373 -1.586 168 HG SER 28 HG SER 28 1.516 10.213 0.544 Start of MODEL 14 Raw file had 168 H/Q atoms Start of MODEL 14 1 1H PRO 1 1H PRO 1 -13.340 -0.219 -3.611 2 2H PRO 1 2H PRO 1 -13.609 1.444 -3.843 3 HA PRO 1 HA PRO 1 -13.006 1.871 -1.759 4 1HB PRO 1 2HB PRO 1 -14.535 -0.001 -0.219 5 2HB PRO 1 1HB PRO 1 -14.849 1.723 -0.460 6 1HG PRO 1 2HG PRO 1 -16.273 -0.505 -1.572 7 2HG PRO 1 1HG PRO 1 -16.596 1.221 -1.794 8 1HD PRO 1 1HD PRO 1 -15.509 -0.612 -3.698 9 2HD PRO 1 2HD PRO 1 -15.793 1.121 -3.899 10 H GLY 2 H GLY 2 -11.239 0.212 -2.968 11 1HA GLY 2 2HA GLY 2 -10.277 -1.413 -0.699 12 2HA GLY 2 1HA GLY 2 -10.570 -2.285 -2.204 13 HA PRO 3 HA PRO 3 -6.900 0.767 -2.872 14 1HB PRO 3 2HB PRO 3 -5.674 1.568 -0.540 15 2HB PRO 3 1HB PRO 3 -6.955 2.493 -1.340 16 1HG PRO 3 2HG PRO 3 -7.105 0.828 1.130 17 2HG PRO 3 1HG PRO 3 -8.092 2.219 0.653 18 1HD PRO 3 1HD PRO 3 -8.871 -0.493 0.478 19 2HD PRO 3 2HD PRO 3 -9.685 0.878 -0.306 20 H CYS 4 H CYS 4 -4.380 0.569 -1.424 21 HA CYS 4 HA CYS 4 -4.035 -2.385 -1.600 22 1HB CYS 4 2HB CYS 4 -1.536 -1.702 -1.590 23 2HB CYS 4 1HB CYS 4 -2.441 -1.441 -3.072 24 H CYS 5 H CYS 5 -2.530 0.262 0.326 25 HA CYS 5 HA CYS 5 -1.981 -1.651 2.461 26 1HB CYS 5 2HB CYS 5 -1.415 1.300 2.210 27 2HB CYS 5 1HB CYS 5 -0.899 0.294 3.563 28 H ASN 6 H ASN 6 -4.636 -1.666 2.393 29 HA ASN 6 HA ASN 6 -5.647 0.360 4.311 30 1HB ASN 6 2HB ASN 6 -7.005 -0.662 2.308 31 2HB ASN 6 1HB ASN 6 -7.189 -2.063 3.365 32 1HD2 ASN 6 2HD2 ASN 6 -9.844 0.718 3.900 33 2HD2 ASN 6 1HD2 ASN 6 -9.138 0.202 2.446 34 H ASP 7 H ASP 7 -4.474 -2.857 4.009 35 HA ASP 7 HA ASP 7 -4.124 -3.133 6.881 36 1HB ASP 7 2HB ASP 7 -5.271 -5.544 6.507 37 2HB ASP 7 1HB ASP 7 -6.147 -4.154 7.143 38 H LYS 8 H LYS 8 -2.702 -3.130 4.207 39 HA LYS 8 HA LYS 8 -0.968 -5.430 4.783 40 1HB LYS 8 2HB LYS 8 -1.144 -6.471 2.635 41 2HB LYS 8 1HB LYS 8 -2.779 -6.294 3.264 42 1HG LYS 8 2HG LYS 8 -2.270 -3.901 1.844 43 2HG LYS 8 1HG LYS 8 -1.627 -5.185 0.820 44 1HD LYS 8 2HD LYS 8 -4.368 -5.390 2.085 45 2HD LYS 8 1HD LYS 8 -4.120 -4.592 0.531 46 1HE LYS 8 2HE LYS 8 -4.471 -6.716 -0.263 47 2HE LYS 8 1HE LYS 8 -2.745 -6.865 0.071 48 1HZ LYS 8 3HZ LYS 8 -4.801 -7.484 2.106 49 2HZ LYS 8 2HZ LYS 8 -4.241 -8.653 1.007 50 3HZ LYS 8 1HZ LYS 8 -3.163 -7.926 2.100 51 H CYS 9 H CYS 9 0.760 -3.876 5.072 52 HA CYS 9 HA CYS 9 1.388 -1.950 2.985 53 1HB CYS 9 2HB CYS 9 2.337 -2.035 5.410 54 2HB CYS 9 1HB CYS 9 3.467 -3.230 4.769 55 H VAL 10 H VAL 10 1.435 -2.920 1.003 56 HA VAL 10 HA VAL 10 2.894 -5.493 0.608 57 HB VAL 10 HB VAL 10 1.727 -5.113 -1.717 58 1HG1 VAL 10 1HG1 VAL 10 0.741 -6.248 0.852 59 2HG1 VAL 10 3HG1 VAL 10 -0.404 -6.157 -0.488 60 3HG1 VAL 10 2HG1 VAL 10 1.096 -7.067 -0.669 61 1HG2 VAL 10 2HG2 VAL 10 0.850 -2.878 -1.087 62 2HG2 VAL 10 1HG2 VAL 10 -0.451 -4.005 -1.474 63 3HG2 VAL 10 3HG2 VAL 10 -0.077 -3.631 0.201 64 H CYS 11 H CYS 11 4.206 -2.769 0.793 65 HA CYS 11 HA CYS 11 5.051 -2.333 -1.978 66 1HB CYS 11 2HB CYS 11 4.837 -0.756 0.196 67 2HB CYS 11 1HB CYS 11 6.547 -1.166 0.276 68 H GLN 12 H GLN 12 6.217 -3.853 0.953 69 HA GLN 12 HA GLN 12 8.908 -4.238 0.376 70 1HB GLN 12 2HB GLN 12 7.157 -5.263 2.253 71 2HB GLN 12 1HB GLN 12 7.647 -6.693 1.346 72 1HG GLN 12 2HG GLN 12 9.883 -6.479 1.949 73 2HG GLN 12 1HG GLN 12 9.749 -4.740 2.220 74 1HE2 GLN 12 2HE2 GLN 12 9.379 -7.160 5.361 75 2HE2 GLN 12 1HE2 GLN 12 10.077 -7.617 3.883 76 H GLU 13 H GLU 13 6.160 -5.566 -1.139 77 HA GLU 13 HA GLU 13 7.980 -7.115 -2.943 78 1HB GLU 13 2HB GLU 13 5.177 -7.796 -2.009 79 2HB GLU 13 1HB GLU 13 5.976 -8.613 -3.354 80 1HG GLU 13 2HG GLU 13 7.934 -8.791 -1.503 81 2HG GLU 13 1HG GLU 13 6.527 -8.788 -0.439 82 H GLY 14 H GLY 14 4.607 -6.901 -3.655 83 1HA GLY 14 2HA GLY 14 4.778 -4.452 -5.232 84 2HA GLY 14 1HA GLY 14 4.759 -5.918 -6.221 85 H GLY 15 H GLY 15 3.162 -5.816 -3.140 86 1HA GLY 15 2HA GLY 15 0.627 -6.496 -4.411 87 2HA GLY 15 1HA GLY 15 0.944 -6.447 -2.682 88 H CYS 16 H CYS 16 2.054 -3.490 -3.482 89 HA CYS 16 HA CYS 16 -0.123 -2.124 -2.396 90 1HB CYS 16 2HB CYS 16 2.302 -1.382 -3.973 91 2HB CYS 16 1HB CYS 16 1.003 -0.220 -3.886 92 H LYS 17 H LYS 17 -0.829 -0.072 -4.082 93 HA LYS 17 HA LYS 17 -1.922 -1.290 -6.556 94 1HB LYS 17 2HB LYS 17 -3.534 -0.260 -4.233 95 2HB LYS 17 1HB LYS 17 -4.174 -0.145 -5.872 96 1HG LYS 17 2HG LYS 17 -3.185 -2.740 -5.740 97 2HG LYS 17 1HG LYS 17 -3.908 -2.489 -4.151 98 1HD LYS 17 2HD LYS 17 -6.033 -2.273 -4.997 99 2HD LYS 17 1HD LYS 17 -5.473 -1.533 -6.496 100 1HE LYS 17 2HE LYS 17 -6.416 -3.989 -6.531 101 2HE LYS 17 1HE LYS 17 -4.991 -3.586 -7.489 102 1HZ LYS 17 3HZ LYS 17 -4.502 -4.380 -4.738 103 2HZ LYS 17 2HZ LYS 17 -5.070 -5.604 -5.771 104 3HZ LYS 17 1HZ LYS 17 -3.643 -4.764 -6.149 105 H ALA 18 H ALA 18 -3.546 0.749 -7.397 106 HA ALA 18 HA ALA 18 -1.582 2.908 -7.858 107 1HB ALA 18 1HB ALA 18 -2.927 1.865 -9.730 108 2HB ALA 18 3HB ALA 18 -4.361 2.616 -9.028 109 3HB ALA 18 2HB ALA 18 -3.047 3.622 -9.636 110 H GLY 19 H GLY 19 -2.836 2.661 -5.229 111 1HA GLY 19 2HA GLY 19 -3.717 5.435 -4.934 112 2HA GLY 19 1HA GLY 19 -4.975 4.246 -4.575 113 H CYS 20 H CYS 20 -1.487 4.606 -3.900 114 HA CYS 20 HA CYS 20 -1.684 3.167 -1.408 115 1HB CYS 20 2HB CYS 20 0.368 3.496 -2.949 116 2HB CYS 20 1HB CYS 20 0.554 5.045 -2.130 117 H GLN 21 H GLN 21 -2.716 4.008 0.317 118 HA GLN 21 HA GLN 21 -2.542 6.942 0.819 119 1HB GLN 21 2HB GLN 21 -4.256 6.225 2.690 120 2HB GLN 21 1HB GLN 21 -4.803 6.349 1.018 121 1HG GLN 21 2HG GLN 21 -4.580 3.961 0.699 122 2HG GLN 21 1HG GLN 21 -3.819 3.776 2.280 123 1HE2 GLN 21 2HE2 GLN 21 -7.882 4.235 2.039 124 2HE2 GLN 21 1HE2 GLN 21 -6.915 4.549 0.680 125 H CYS 22 H CYS 22 -1.742 3.774 2.075 126 HA CYS 22 HA CYS 22 -0.959 4.284 4.695 127 1HB CYS 22 2HB CYS 22 -0.770 2.049 4.054 128 2HB CYS 22 1HB CYS 22 -0.079 2.457 2.499 129 H THR 23 H THR 23 1.200 4.700 5.558 130 HA THR 23 HA THR 23 3.021 6.214 3.752 131 HB THR 23 HB THR 23 1.699 7.902 4.950 132 HG1 THR 23 HG1 THR 23 4.372 7.476 5.471 133 1HG2 THR 23 1HG2 THR 23 2.551 6.353 7.408 134 2HG2 THR 23 3HG2 THR 23 1.813 7.954 7.458 135 3HG2 THR 23 2HG2 THR 23 0.905 6.585 6.816 136 H SER 24 H SER 24 3.638 3.716 4.209 137 HA SER 24 HA SER 24 5.715 3.827 6.331 138 1HB SER 24 2HB SER 24 4.556 1.170 6.087 139 2HB SER 24 1HB SER 24 4.833 2.140 7.530 140 HG SER 24 HG SER 24 2.719 2.244 7.484 141 H CYS 25 H CYS 25 4.942 3.079 3.071 142 HA CYS 25 HA CYS 25 7.310 1.361 2.883 143 1HB CYS 25 2HB CYS 25 6.306 0.962 0.523 144 2HB CYS 25 1HB CYS 25 5.576 0.149 1.880 145 NH1 ARG 26 NH1 ARG 26 10.506 5.008 -3.702 146 NH2 ARG 26 NH2 ARG 26 12.735 5.319 -3.907 147 H ARG 26 H ARG 26 7.567 1.944 0.224 148 HA ARG 26 HA ARG 26 8.351 4.816 0.119 149 1HB ARG 26 2HB ARG 26 10.094 2.578 0.006 150 2HB ARG 26 1HB ARG 26 9.929 3.139 -1.659 151 1HG ARG 26 2HG ARG 26 10.341 5.501 -0.720 152 2HG ARG 26 1HG ARG 26 10.891 4.690 0.747 153 1HD ARG 26 2HD ARG 26 12.702 5.252 -0.973 154 2HD ARG 26 1HD ARG 26 12.659 3.583 -0.407 155 HE ARG 26 HE ARG 26 11.959 2.909 -2.573 156 1HH1 ARG 26 2HH1 ARG 26 9.731 4.558 -3.257 157 2HH1 ARG 26 1HH1 ARG 26 10.347 5.670 -4.435 158 1HH2 ARG 26 1HH2 ARG 26 13.669 5.106 -3.620 159 2HH2 ARG 26 2HH2 ARG 26 12.575 5.980 -4.639 160 H CYS 27 H CYS 27 6.364 5.236 -0.937 161 HA CYS 27 HA CYS 27 5.898 3.658 -3.430 162 1HB CYS 27 2HB CYS 27 4.311 4.323 -1.224 163 2HB CYS 27 1HB CYS 27 3.759 5.396 -2.498 164 H SER 28 HN SER 28 4.858 6.854 -2.321 165 HA SER 28 HA SER 28 5.691 7.967 -4.969 166 1HB SER 28 2HB SER 28 3.349 8.336 -4.561 167 2HB SER 28 1HB SER 28 3.663 8.901 -2.922 168 HG SER 28 HG SER 28 3.390 10.682 -4.241 Start of MODEL 15 Raw file had 168 H/Q atoms Start of MODEL 15 1 1H PRO 1 1H PRO 1 11.634 -3.631 3.184 2 2H PRO 1 2H PRO 1 12.859 -3.009 4.185 3 HA PRO 1 HA PRO 1 13.499 -1.621 2.590 4 1HB PRO 1 2HB PRO 1 13.802 -3.333 0.309 5 2HB PRO 1 1HB PRO 1 15.068 -2.680 1.358 6 1HG PRO 1 2HG PRO 1 14.128 -5.379 1.213 7 2HG PRO 1 1HG PRO 1 15.373 -4.715 2.281 8 1HD PRO 1 1HD PRO 1 12.713 -5.544 2.970 9 2HD PRO 1 2HD PRO 1 13.972 -4.911 4.035 10 H GLY 2 H GLY 2 11.337 -4.078 1.141 11 1HA GLY 2 2HA GLY 2 10.219 -2.172 -0.750 12 2HA GLY 2 1HA GLY 2 9.613 -3.800 -0.447 13 HA PRO 3 HA PRO 3 7.202 -0.438 1.965 14 1HB PRO 3 2HB PRO 3 5.622 0.703 0.025 15 2HB PRO 3 1HB PRO 3 7.182 1.372 0.536 16 1HG PRO 3 2HG PRO 3 6.501 -0.100 -1.967 17 2HG PRO 3 1HG PRO 3 7.780 1.091 -1.677 18 1HD PRO 3 1HD PRO 3 8.125 -1.716 -1.800 19 2HD PRO 3 2HD PRO 3 9.312 -0.543 -1.192 20 H CYS 4 H CYS 4 4.488 -0.117 1.327 21 HA CYS 4 HA CYS 4 3.526 -2.862 1.682 22 1HB CYS 4 2HB CYS 4 1.229 -1.630 1.604 23 2HB CYS 4 1HB CYS 4 2.243 -1.390 3.018 24 H CYS 5 H CYS 5 2.431 -0.286 -0.570 25 HA CYS 5 HA CYS 5 1.346 -2.289 -2.376 26 1HB CYS 5 2HB CYS 5 1.544 0.715 -2.575 27 2HB CYS 5 1HB CYS 5 0.693 -0.307 -3.732 28 H ASN 6 H ASN 6 4.072 -2.744 -2.240 29 HA ASN 6 HA ASN 6 5.274 -1.426 -4.606 30 1HB ASN 6 2HB ASN 6 6.429 -2.368 -2.316 31 2HB ASN 6 1HB ASN 6 6.619 -3.772 -3.369 32 1HD2 ASN 6 2HD2 ASN 6 8.993 -2.198 -5.495 33 2HD2 ASN 6 1HD2 ASN 6 7.961 -3.530 -5.296 34 H ASP 7 H ASP 7 3.561 -4.201 -3.587 35 HA ASP 7 HA ASP 7 3.232 -5.123 -6.334 36 1HB ASP 7 2HB ASP 7 5.182 -6.356 -4.627 37 2HB ASP 7 1HB ASP 7 3.841 -7.482 -4.843 38 H LYS 8 H LYS 8 1.778 -4.112 -3.770 39 HA LYS 8 HA LYS 8 -0.504 -5.902 -4.078 40 1HB LYS 8 2HB LYS 8 -0.597 -6.808 -1.901 41 2HB LYS 8 1HB LYS 8 1.090 -6.989 -2.369 42 1HG LYS 8 2HG LYS 8 1.225 -4.541 -1.205 43 2HG LYS 8 1HG LYS 8 -0.121 -5.217 -0.286 44 1HD LYS 8 2HD LYS 8 2.127 -7.087 -0.662 45 2HD LYS 8 1HD LYS 8 2.534 -5.653 0.282 46 1HE LYS 8 2HE LYS 8 0.621 -6.071 1.770 47 2HE LYS 8 1HE LYS 8 0.178 -7.487 0.816 48 1HZ LYS 8 3HZ LYS 8 2.728 -8.019 1.338 49 2HZ LYS 8 2HZ LYS 8 2.327 -7.139 2.736 50 3HZ LYS 8 1HZ LYS 8 1.448 -8.534 2.326 51 H CYS 9 H CYS 9 -2.031 -4.271 -4.392 52 HA CYS 9 HA CYS 9 -1.935 -1.832 -2.740 53 1HB CYS 9 2HB CYS 9 -2.975 -2.012 -5.109 54 2HB CYS 9 1HB CYS 9 -4.333 -2.810 -4.315 55 H VAL 10 H VAL 10 -2.097 -2.479 -0.641 56 HA VAL 10 HA VAL 10 -4.130 -4.492 0.175 57 HB VAL 10 HB VAL 10 -2.760 -4.006 2.402 58 1HG1 VAL 10 2HG1 VAL 10 -1.984 -5.804 0.102 59 2HG1 VAL 10 1HG1 VAL 10 -1.317 -5.959 1.727 60 3HG1 VAL 10 3HG1 VAL 10 -3.041 -6.206 1.454 61 1HG2 VAL 10 1HG2 VAL 10 -1.299 -2.324 1.342 62 2HG2 VAL 10 3HG2 VAL 10 -0.364 -3.730 1.848 63 3HG2 VAL 10 2HG2 VAL 10 -0.790 -3.521 0.157 64 H CYS 11 H CYS 11 -4.708 -1.533 -0.367 65 HA CYS 11 HA CYS 11 -5.267 -0.565 2.334 66 1HB CYS 11 2HB CYS 11 -4.846 0.619 -0.042 67 2HB CYS 11 1HB CYS 11 -6.604 0.616 -0.007 68 H GLN 12 H GLN 12 -6.961 -2.099 -0.321 69 HA GLN 12 HA GLN 12 -9.611 -1.751 0.429 70 1HB GLN 12 2HB GLN 12 -8.239 -3.415 -1.354 71 2HB GLN 12 1HB GLN 12 -9.157 -4.511 -0.321 72 1HG GLN 12 2HG GLN 12 -10.772 -4.030 -1.904 73 2HG GLN 12 1HG GLN 12 -11.088 -2.730 -0.754 74 1HE2 GLN 12 2HE2 GLN 12 -10.682 -1.285 -4.220 75 2HE2 GLN 12 1HE2 GLN 12 -11.689 -2.491 -3.577 76 H GLU 13 H GLU 13 -7.160 -3.501 2.014 77 HA GLU 13 HA GLU 13 -9.186 -4.411 4.015 78 1HB GLU 13 2HB GLU 13 -7.310 -6.204 4.498 79 2HB GLU 13 1HB GLU 13 -8.446 -6.452 3.171 80 1HG GLU 13 2HG GLU 13 -5.857 -4.984 2.711 81 2HG GLU 13 1HG GLU 13 -5.903 -6.747 2.689 82 H GLY 14 H GLY 14 -5.824 -4.944 4.598 83 1HA GLY 14 2HA GLY 14 -5.333 -2.394 5.934 84 2HA GLY 14 1HA GLY 14 -5.602 -3.732 7.058 85 H GLY 15 H GLY 15 -4.137 -4.118 3.908 86 1HA GLY 15 2HA GLY 15 -1.761 -5.279 5.184 87 2HA GLY 15 1HA GLY 15 -2.182 -5.388 3.482 88 H CYS 16 H CYS 16 -2.535 -2.154 3.921 89 HA CYS 16 HA CYS 16 -0.205 -1.499 2.535 90 1HB CYS 16 2HB CYS 16 -2.247 0.006 4.101 91 2HB CYS 16 1HB CYS 16 -0.721 0.793 3.787 92 H LYS 17 H LYS 17 1.097 0.525 3.864 93 HA LYS 17 HA LYS 17 2.135 -0.593 6.407 94 1HB LYS 17 2HB LYS 17 3.672 -0.323 3.836 95 2HB LYS 17 1HB LYS 17 4.506 -0.130 5.377 96 1HG LYS 17 2HG LYS 17 2.829 -2.431 5.577 97 2HG LYS 17 1HG LYS 17 3.750 -2.558 4.077 98 1HD LYS 17 2HD LYS 17 5.277 -3.462 5.569 99 2HD LYS 17 1HD LYS 17 5.749 -1.763 5.626 100 1HE LYS 17 2HE LYS 17 5.538 -2.182 7.891 101 2HE LYS 17 1HE LYS 17 3.890 -1.673 7.526 102 1HZ LYS 17 2HZ LYS 17 3.830 -4.301 6.943 103 2HZ LYS 17 1HZ LYS 17 4.889 -4.270 8.272 104 3HZ LYS 17 3HZ LYS 17 3.327 -3.625 8.419 105 H ALA 18 H ALA 18 4.292 1.075 6.782 106 HA ALA 18 HA ALA 18 2.964 3.704 7.051 107 1HB ALA 18 2HB ALA 18 5.314 2.348 8.291 108 2HB ALA 18 1HB ALA 18 5.347 4.109 8.211 109 3HB ALA 18 3HB ALA 18 4.031 3.288 9.051 110 H GLY 19 H GLY 19 3.998 2.645 4.424 111 1HA GLY 19 2HA GLY 19 5.401 5.105 3.617 112 2HA GLY 19 1HA GLY 19 6.306 3.606 3.378 113 H CYS 20 H CYS 20 2.918 4.625 2.909 114 HA CYS 20 HA CYS 20 2.481 2.871 0.699 115 1HB CYS 20 2HB CYS 20 0.768 4.041 2.232 116 2HB CYS 20 1HB CYS 20 0.961 5.427 1.161 117 H GLN 21 H GLN 21 3.889 3.120 -1.024 118 HA GLN 21 HA GLN 21 4.437 5.803 -2.116 119 1HB GLN 21 2HB GLN 21 5.628 3.182 -2.313 120 2HB GLN 21 1HB GLN 21 5.258 3.775 -3.932 121 1HG GLN 21 2HG GLN 21 6.821 5.421 -3.819 122 2HG GLN 21 1HG GLN 21 6.435 5.799 -2.140 123 1HE2 GLN 21 2HE2 GLN 21 9.460 4.254 -1.192 124 2HE2 GLN 21 1HE2 GLN 21 8.482 5.640 -1.134 125 H CYS 22 H CYS 22 2.555 2.921 -2.818 126 HA CYS 22 HA CYS 22 1.606 3.433 -5.399 127 1HB CYS 22 2HB CYS 22 0.962 1.370 -4.464 128 2HB CYS 22 1HB CYS 22 0.505 2.110 -2.943 129 H THR 23 H THR 23 -0.461 4.355 -6.054 130 HA THR 23 HA THR 23 -1.635 6.367 -4.213 131 HB THR 23 HB THR 23 0.043 7.579 -5.576 132 HG1 THR 23 HG1 THR 23 -2.497 8.140 -6.656 133 1HG2 THR 23 2HG2 THR 23 -0.553 5.753 -7.520 134 2HG2 THR 23 1HG2 THR 23 -1.432 7.169 -8.099 135 3HG2 THR 23 3HG2 THR 23 0.306 7.266 -7.812 136 H SER 24 H SER 24 -2.926 4.102 -4.583 137 HA SER 24 HA SER 24 -5.033 4.782 -6.568 138 1HB SER 24 2HB SER 24 -3.301 2.389 -6.530 139 2HB SER 24 1HB SER 24 -5.020 2.066 -6.736 140 HG SER 24 HG SER 24 -3.567 3.996 -8.229 141 H CYS 25 H CYS 25 -4.343 3.995 -3.346 142 HA CYS 25 HA CYS 25 -6.962 2.735 -3.009 143 1HB CYS 25 2HB CYS 25 -5.943 2.517 -0.582 144 2HB CYS 25 1HB CYS 25 -5.539 1.358 -1.818 145 NH1 ARG 26 NH2 ARG 26 -11.996 5.048 -2.961 146 NH2 ARG 26 NH1 ARG 26 -13.663 4.434 -1.563 147 H ARG 26 H ARG 26 -7.098 3.589 -0.411 148 HA ARG 26 HA ARG 26 -7.567 6.526 -0.626 149 1HB ARG 26 2HB ARG 26 -9.117 4.440 0.969 150 2HB ARG 26 1HB ARG 26 -9.401 6.179 1.049 151 1HG ARG 26 2HG ARG 26 -9.381 5.199 -1.702 152 2HG ARG 26 1HG ARG 26 -10.618 4.406 -0.724 153 1HD ARG 26 2HD ARG 26 -10.715 7.123 0.005 154 2HD ARG 26 1HD ARG 26 -10.573 7.113 -1.753 155 HE ARG 26 HE ARG 26 -12.963 6.576 -0.440 156 1HH1 ARG 26 1HH2 ARG 26 -11.219 5.640 -3.175 157 2HH1 ARG 26 2HH2 ARG 26 -12.273 4.335 -3.606 158 1HH2 ARG 26 2HH1 ARG 26 -14.162 4.555 -0.705 159 2HH2 ARG 26 1HH1 ARG 26 -13.940 3.720 -2.207 160 H CYS 27 H CYS 27 -5.283 6.514 0.055 161 HA CYS 27 HA CYS 27 -4.813 5.508 2.812 162 1HB CYS 27 2HB CYS 27 -3.385 5.478 0.407 163 2HB CYS 27 1HB CYS 27 -2.573 6.696 1.375 164 H SER 28 HN SER 28 -3.494 8.221 0.969 165 HA SER 28 HA SER 28 -4.250 10.067 3.203 166 1HB SER 28 2HB SER 28 -1.813 9.416 3.268 167 2HB SER 28 1HB SER 28 -1.631 10.153 1.678 168 HG SER 28 HG SER 28 -1.125 11.627 3.335 Start of MODEL 16 Raw file had 168 H/Q atoms Start of MODEL 16 1 1H PRO 1 1H PRO 1 11.359 -0.046 -0.340 2 2H PRO 1 2H PRO 1 12.864 -0.428 0.354 3 HA PRO 1 HA PRO 1 13.663 1.553 -0.209 4 1HB PRO 1 2HB PRO 1 13.005 1.769 -2.992 5 2HB PRO 1 1HB PRO 1 14.569 1.367 -2.269 6 1HG PRO 1 2HG PRO 1 12.773 -0.380 -3.653 7 2HG PRO 1 1HG PRO 1 14.330 -0.780 -2.912 8 1HD PRO 1 1HD PRO 1 11.706 -1.474 -1.985 9 2HD PRO 1 2HD PRO 1 13.263 -1.883 -1.259 10 H GLY 2 H GLY 2 11.111 1.591 -2.692 11 1HA GLY 2 2HA GLY 2 9.748 3.732 -1.108 12 2HA GLY 2 1HA GLY 2 10.023 3.912 -2.841 13 HA PRO 3 HA PRO 3 6.795 0.401 -2.385 14 1HB PRO 3 2HB PRO 3 5.918 -0.140 0.168 15 2HB PRO 3 1HB PRO 3 7.286 -0.967 -0.596 16 1HG PRO 3 2HG PRO 3 7.305 1.133 1.517 17 2HG PRO 3 1HG PRO 3 8.497 -0.133 1.185 18 1HD PRO 3 1HD PRO 3 8.734 2.592 0.464 19 2HD PRO 3 2HD PRO 3 9.734 1.259 -0.154 20 H CYS 4 H CYS 4 4.412 0.408 -0.750 21 HA CYS 4 HA CYS 4 3.512 3.233 -1.165 22 1HB CYS 4 2HB CYS 4 1.192 2.014 -1.269 23 2HB CYS 4 1HB CYS 4 2.192 2.041 -2.716 24 H CYS 5 H CYS 5 2.460 0.321 0.656 25 HA CYS 5 HA CYS 5 1.328 2.008 2.743 26 1HB CYS 5 2HB CYS 5 1.538 -0.988 2.465 27 2HB CYS 5 1HB CYS 5 0.681 -0.162 3.766 28 H ASN 6 H ASN 6 3.963 2.610 2.784 29 HA ASN 6 HA ASN 6 5.259 0.926 4.855 30 1HB ASN 6 2HB ASN 6 6.606 1.976 2.983 31 2HB ASN 6 1HB ASN 6 6.206 3.555 3.656 32 1HD2 ASN 6 2HD2 ASN 6 8.437 1.139 6.130 33 2HD2 ASN 6 1HD2 ASN 6 7.123 0.472 5.287 34 H ASP 7 H ASP 7 3.552 3.873 4.321 35 HA ASP 7 HA ASP 7 3.084 4.204 7.206 36 1HB ASP 7 2HB ASP 7 3.767 6.504 7.245 37 2HB ASP 7 1HB ASP 7 5.118 5.572 6.599 38 H LYS 8 H LYS 8 1.775 3.688 4.421 39 HA LYS 8 HA LYS 8 -0.614 5.280 5.003 40 1HB LYS 8 2HB LYS 8 -0.670 6.603 3.089 41 2HB LYS 8 1HB LYS 8 1.041 6.628 3.492 42 1HG LYS 8 2HG LYS 8 1.135 4.512 1.876 43 2HG LYS 8 1HG LYS 8 -0.354 5.203 1.230 44 1HD LYS 8 2HD LYS 8 1.086 6.411 -0.063 45 2HD LYS 8 1HD LYS 8 1.187 7.436 1.370 46 1HE LYS 8 2HE LYS 8 3.022 5.485 1.962 47 2HE LYS 8 1HE LYS 8 3.203 5.623 0.213 48 1HZ LYS 8 2HZ LYS 8 2.970 8.195 1.304 49 2HZ LYS 8 1HZ LYS 8 4.158 7.355 2.181 50 3HZ LYS 8 3HZ LYS 8 4.298 7.508 0.499 51 H CYS 9 H CYS 9 -2.147 3.667 4.969 52 HA CYS 9 HA CYS 9 -1.979 1.496 2.972 53 1HB CYS 9 2HB CYS 9 -3.076 1.289 5.312 54 2HB CYS 9 1HB CYS 9 -4.415 2.210 4.624 55 H VAL 10 H VAL 10 -2.138 2.425 0.989 56 HA VAL 10 HA VAL 10 -4.155 4.562 0.485 57 HB VAL 10 HB VAL 10 -2.735 4.459 -1.759 58 1HG1 VAL 10 3HG1 VAL 10 -2.322 5.889 0.831 59 2HG1 VAL 10 2HG1 VAL 10 -1.147 6.133 -0.462 60 3HG1 VAL 10 1HG1 VAL 10 -2.844 6.531 -0.726 61 1HG2 VAL 10 3HG2 VAL 10 -1.307 2.603 -0.965 62 2HG2 VAL 10 2HG2 VAL 10 -0.354 4.064 -1.226 63 3HG2 VAL 10 1HG2 VAL 10 -0.806 3.587 0.408 64 H CYS 11 H CYS 11 -4.744 1.570 0.538 65 HA CYS 11 HA CYS 11 -5.240 1.024 -2.292 66 1HB CYS 11 2HB CYS 11 -4.847 -0.503 -0.113 67 2HB CYS 11 1HB CYS 11 -6.605 -0.520 -0.186 68 H GLN 12 H GLN 12 -7.042 2.100 0.539 69 HA GLN 12 HA GLN 12 -9.656 1.849 -0.371 70 1HB GLN 12 2HB GLN 12 -8.679 4.341 1.015 71 2HB GLN 12 1HB GLN 12 -10.275 3.600 1.130 72 1HG GLN 12 2HG GLN 12 -9.051 1.537 2.078 73 2HG GLN 12 1HG GLN 12 -7.671 2.615 2.292 74 1HE2 GLN 12 2HE2 GLN 12 -9.948 2.649 5.350 75 2HE2 GLN 12 1HE2 GLN 12 -9.289 1.367 4.453 76 H GLU 13 H GLU 13 -7.169 3.868 -1.523 77 HA GLU 13 HA GLU 13 -9.117 5.089 -3.434 78 1HB GLU 13 2HB GLU 13 -6.563 6.298 -2.321 79 2HB GLU 13 1HB GLU 13 -7.585 7.045 -3.549 80 1HG GLU 13 2HG GLU 13 -9.306 7.475 -2.047 81 2HG GLU 13 1HG GLU 13 -8.821 6.171 -0.963 82 H GLY 14 H GLY 14 -5.746 5.660 -3.839 83 1HA GLY 14 2HA GLY 14 -5.213 3.318 -5.489 84 2HA GLY 14 1HA GLY 14 -5.452 4.794 -6.432 85 H GLY 15 H GLY 15 -4.151 4.950 -3.219 86 1HA GLY 15 2HA GLY 15 -1.740 6.232 -4.250 87 2HA GLY 15 1HA GLY 15 -2.170 6.039 -2.557 88 H CYS 16 H CYS 16 -2.525 2.950 -3.491 89 HA CYS 16 HA CYS 16 -0.148 2.075 -2.295 90 1HB CYS 16 2HB CYS 16 -2.275 0.840 -3.995 91 2HB CYS 16 1HB CYS 16 -0.758 -0.004 -3.829 92 H LYS 17 H LYS 17 1.077 0.263 -3.929 93 HA LYS 17 HA LYS 17 1.878 1.602 -6.437 94 1HB LYS 17 2HB LYS 17 3.619 1.286 -4.020 95 2HB LYS 17 1HB LYS 17 4.349 1.103 -5.617 96 1HG LYS 17 2HG LYS 17 4.103 3.309 -6.125 97 2HG LYS 17 1HG LYS 17 2.538 3.421 -5.322 98 1HD LYS 17 2HD LYS 17 3.700 3.386 -3.120 99 2HD LYS 17 1HD LYS 17 5.248 3.387 -3.966 100 1HE LYS 17 2HE LYS 17 3.131 5.518 -4.350 101 2HE LYS 17 1HE LYS 17 4.480 5.673 -3.224 102 1HZ LYS 17 2HZ LYS 17 5.425 4.826 -5.742 103 2HZ LYS 17 1HZ LYS 17 4.476 6.221 -5.941 104 3HZ LYS 17 3HZ LYS 17 5.803 6.243 -4.884 105 H ALA 18 H ALA 18 4.004 0.015 -7.156 106 HA ALA 18 HA ALA 18 2.683 -2.610 -7.454 107 1HB ALA 18 1HB ALA 18 4.793 -1.102 -8.880 108 2HB ALA 18 3HB ALA 18 5.034 -2.848 -8.817 109 3HB ALA 18 2HB ALA 18 3.556 -2.187 -9.517 110 H GLY 19 H GLY 19 3.708 -1.926 -4.842 111 1HA GLY 19 2HA GLY 19 5.350 -4.308 -4.369 112 2HA GLY 19 1HA GLY 19 6.153 -2.780 -3.986 113 H CYS 20 H CYS 20 2.894 -4.155 -3.534 114 HA CYS 20 HA CYS 20 2.496 -2.691 -1.066 115 1HB CYS 20 2HB CYS 20 0.744 -3.497 -2.795 116 2HB CYS 20 1HB CYS 20 0.854 -5.046 -1.961 117 H GLN 21 H GLN 21 3.694 -3.294 0.696 118 HA GLN 21 HA GLN 21 4.100 -6.189 1.234 119 1HB GLN 21 2HB GLN 21 5.755 -5.540 2.818 120 2HB GLN 21 1HB GLN 21 5.979 -4.429 1.468 121 1HG GLN 21 2HG GLN 21 4.748 -2.686 2.618 122 2HG GLN 21 1HG GLN 21 4.304 -3.797 3.915 123 1HE2 GLN 21 2HE2 GLN 21 7.204 -2.999 5.723 124 2HE2 GLN 21 1HE2 GLN 21 5.564 -3.434 5.738 125 H CYS 22 H CYS 22 2.454 -3.319 2.389 126 HA CYS 22 HA CYS 22 1.561 -4.063 4.918 127 1HB CYS 22 2HB CYS 22 0.923 -1.915 4.255 128 2HB CYS 22 1HB CYS 22 0.483 -2.442 2.646 129 H THR 23 H THR 23 -0.549 -4.984 5.539 130 HA THR 23 HA THR 23 -1.750 -6.833 3.540 131 HB THR 23 HB THR 23 -0.175 -8.207 4.808 132 HG1 THR 23 HG1 THR 23 -2.623 -8.705 4.532 133 1HG2 THR 23 1HG2 THR 23 -1.386 -6.721 7.106 134 2HG2 THR 23 3HG2 THR 23 -0.807 -8.365 7.374 135 3HG2 THR 23 2HG2 THR 23 0.304 -7.122 6.798 136 H SER 24 H SER 24 -2.982 -4.568 4.023 137 HA SER 24 HA SER 24 -5.164 -5.289 5.915 138 1HB SER 24 2HB SER 24 -3.893 -2.549 5.662 139 2HB SER 24 1HB SER 24 -5.283 -2.947 6.668 140 HG SER 24 HG SER 24 -2.746 -4.208 6.859 141 H CYS 25 H CYS 25 -4.289 -4.293 2.763 142 HA CYS 25 HA CYS 25 -6.999 -3.265 2.292 143 1HB CYS 25 2HB CYS 25 -5.887 -2.440 0.133 144 2HB CYS 25 1HB CYS 25 -5.497 -1.581 1.599 145 NH1 ARG 26 NH2 ARG 26 -10.726 -5.745 -5.069 146 NH2 ARG 26 NH1 ARG 26 -9.151 -5.454 -6.667 147 H ARG 26 H ARG 26 -6.715 -3.737 -0.394 148 HA ARG 26 HA ARG 26 -6.695 -6.706 -0.646 149 1HB ARG 26 2HB ARG 26 -9.004 -5.558 -0.868 150 2HB ARG 26 1HB ARG 26 -8.370 -4.815 -2.338 151 1HG ARG 26 2HG ARG 26 -8.133 -7.786 -1.967 152 2HG ARG 26 1HG ARG 26 -9.668 -7.097 -2.496 153 1HD ARG 26 2HD ARG 26 -6.974 -6.802 -3.851 154 2HD ARG 26 1HD ARG 26 -8.388 -7.654 -4.472 155 HE ARG 26 HE ARG 26 -8.178 -4.688 -4.200 156 1HH1 ARG 26 1HH2 ARG 26 -10.973 -5.843 -4.105 157 2HH1 ARG 26 2HH2 ARG 26 -11.436 -5.770 -5.772 158 1HH2 ARG 26 1HH1 ARG 26 -9.860 -5.479 -7.372 159 2HH2 ARG 26 2HH1 ARG 26 -8.193 -5.330 -6.926 160 H CYS 27 H CYS 27 -4.785 -7.107 -1.802 161 HA CYS 27 HA CYS 27 -4.228 -5.161 -4.010 162 1HB CYS 27 2HB CYS 27 -3.029 -5.226 -1.490 163 2HB CYS 27 1HB CYS 27 -1.884 -6.058 -2.524 164 H SER 28 HN SER 28 -2.456 -7.800 -2.462 165 HA SER 28 HA SER 28 -2.755 -9.472 -4.906 166 1HB SER 28 2HB SER 28 -0.120 -9.891 -4.348 167 2HB SER 28 1HB SER 28 -0.693 -8.757 -5.568 168 HG SER 28 HG SER 28 0.054 -8.253 -2.882 Start of MODEL 17 Raw file had 168 H/Q atoms Start of MODEL 17 1 1H PRO 1 1H PRO 1 -12.182 -0.787 1.743 2 2H PRO 1 2H PRO 1 -13.801 -1.036 1.286 3 HA PRO 1 HA PRO 1 -13.589 0.372 -0.404 4 1HB PRO 1 2HB PRO 1 -12.370 2.678 0.789 5 2HB PRO 1 1HB PRO 1 -14.068 2.449 0.346 6 1HG PRO 1 2HG PRO 1 -12.916 2.489 2.974 7 2HG PRO 1 1HG PRO 1 -14.615 2.286 2.526 8 1HD PRO 1 1HD PRO 1 -12.835 0.303 3.548 9 2HD PRO 1 2HD PRO 1 -14.515 0.095 3.046 10 H GLY 2 H GLY 2 -11.607 2.398 -0.902 11 1HA GLY 2 2HA GLY 2 -9.415 0.701 -1.764 12 2HA GLY 2 1HA GLY 2 -9.515 2.444 -1.985 13 HA PRO 3 HA PRO 3 -7.276 1.324 2.143 14 1HB PRO 3 2HB PRO 3 -5.385 -0.611 1.660 15 2HB PRO 3 1HB PRO 3 -7.012 -0.962 2.264 16 1HG PRO 3 2HG PRO 3 -5.891 -1.370 -0.466 17 2HG PRO 3 1HG PRO 3 -7.200 -2.242 0.349 18 1HD PRO 3 1HD PRO 3 -7.518 -0.241 -1.622 19 2HD PRO 3 2HD PRO 3 -8.796 -0.866 -0.558 20 H CYS 4 H CYS 4 -4.439 0.892 2.159 21 HA CYS 4 HA CYS 4 -3.483 3.402 1.273 22 1HB CYS 4 2HB CYS 4 -1.180 2.203 1.354 23 2HB CYS 4 1HB CYS 4 -2.059 2.387 2.865 24 H CYS 5 H CYS 5 -2.584 0.244 -0.207 25 HA CYS 5 HA CYS 5 -1.739 1.626 -2.625 26 1HB CYS 5 2HB CYS 5 -1.813 -1.305 -1.909 27 2HB CYS 5 1HB CYS 5 -1.132 -0.653 -3.401 28 H ASN 6 H ASN 6 -4.365 2.183 -2.450 29 HA ASN 6 HA ASN 6 -5.845 0.200 -4.083 30 1HB ASN 6 2HB ASN 6 -7.047 1.440 -2.272 31 2HB ASN 6 1HB ASN 6 -6.672 2.958 -3.090 32 1HD2 ASN 6 2HD2 ASN 6 -9.053 2.430 -5.717 33 2HD2 ASN 6 1HD2 ASN 6 -7.619 3.245 -5.317 34 H ASP 7 H ASP 7 -4.019 3.103 -4.225 35 HA ASP 7 HA ASP 7 -3.833 2.988 -7.119 36 1HB ASP 7 2HB ASP 7 -5.863 4.616 -6.045 37 2HB ASP 7 1HB ASP 7 -4.541 5.722 -6.423 38 H LYS 8 H LYS 8 -2.215 2.932 -4.528 39 HA LYS 8 HA LYS 8 -0.078 4.684 -5.493 40 1HB LYS 8 2HB LYS 8 0.101 6.082 -3.553 41 2HB LYS 8 1HB LYS 8 -1.565 6.181 -4.113 42 1HG LYS 8 2HG LYS 8 -1.544 4.009 -2.315 43 2HG LYS 8 1HG LYS 8 -0.546 5.239 -1.539 44 1HD LYS 8 2HD LYS 8 -2.575 6.800 -2.411 45 2HD LYS 8 1HD LYS 8 -3.450 5.284 -2.196 46 1HE LYS 8 2HE LYS 8 -3.570 5.790 -0.003 47 2HE LYS 8 1HE LYS 8 -1.838 5.470 0.077 48 1HZ LYS 8 2HZ LYS 8 -2.252 8.035 -0.991 49 2HZ LYS 8 1HZ LYS 8 -3.150 7.900 0.445 50 3HZ LYS 8 3HZ LYS 8 -1.479 7.605 0.459 51 H CYS 9 H CYS 9 1.340 2.846 -5.518 52 HA CYS 9 HA CYS 9 1.571 1.136 -3.163 53 1HB CYS 9 2HB CYS 9 2.429 0.588 -5.540 54 2HB CYS 9 1HB CYS 9 3.796 1.637 -5.154 55 H VAL 10 H VAL 10 1.901 2.355 -1.356 56 HA VAL 10 HA VAL 10 3.913 4.557 -1.374 57 HB VAL 10 HB VAL 10 2.756 4.825 0.974 58 1HG1 VAL 10 3HG1 VAL 10 1.919 5.715 -1.757 59 2HG1 VAL 10 2HG1 VAL 10 0.938 6.185 -0.369 60 3HG1 VAL 10 1HG1 VAL 10 2.634 6.661 -0.450 61 1HG2 VAL 10 3HG2 VAL 10 1.360 2.788 0.682 62 2HG2 VAL 10 2HG2 VAL 10 0.376 4.237 0.881 63 3HG2 VAL 10 1HG2 VAL 10 0.602 3.541 -0.713 64 H CYS 11 H CYS 11 4.556 1.591 -1.080 65 HA CYS 11 HA CYS 11 5.376 1.441 1.725 66 1HB CYS 11 2HB CYS 11 4.773 -0.378 -0.165 67 2HB CYS 11 1HB CYS 11 6.528 -0.365 -0.299 68 H GLN 12 H GLN 12 6.768 2.173 -1.407 69 HA GLN 12 HA GLN 12 9.490 2.057 -0.866 70 1HB GLN 12 2HB GLN 12 7.943 3.114 -2.905 71 2HB GLN 12 1HB GLN 12 8.778 4.526 -2.256 72 1HG GLN 12 2HG GLN 12 10.644 3.902 -3.341 73 2HG GLN 12 1HG GLN 12 10.679 2.414 -2.394 74 1HE2 GLN 12 2HE2 GLN 12 10.152 0.589 -5.360 75 2HE2 GLN 12 1HE2 GLN 12 11.084 0.810 -3.959 76 H GLU 13 H GLU 13 7.130 4.161 0.388 77 HA GLU 13 HA GLU 13 9.262 5.605 1.913 78 1HB GLU 13 2HB GLU 13 6.700 6.581 0.675 79 2HB GLU 13 1HB GLU 13 7.309 7.371 2.130 80 1HG GLU 13 2HG GLU 13 9.167 8.207 1.068 81 2HG GLU 13 1HG GLU 13 9.241 6.872 -0.081 82 H GLY 14 H GLY 14 5.975 6.161 2.685 83 1HA GLY 14 2HA GLY 14 5.674 3.981 4.596 84 2HA GLY 14 1HA GLY 14 5.987 5.546 5.359 85 H GLY 15 H GLY 15 4.378 5.447 2.306 86 1HA GLY 15 2HA GLY 15 2.062 6.802 3.418 87 2HA GLY 15 1HA GLY 15 2.326 6.414 1.724 88 H CYS 16 H CYS 16 2.782 3.447 2.992 89 HA CYS 16 HA CYS 16 0.320 2.445 2.121 90 1HB CYS 16 2HB CYS 16 2.577 1.430 3.796 91 2HB CYS 16 1HB CYS 16 1.054 0.585 3.883 92 H LYS 17 H LYS 17 -0.765 0.882 4.098 93 HA LYS 17 HA LYS 17 -1.396 2.588 6.423 94 1HB LYS 17 2HB LYS 17 -3.342 1.928 4.225 95 2HB LYS 17 1HB LYS 17 -3.919 2.132 5.880 96 1HG LYS 17 2HG LYS 17 -2.842 4.358 5.974 97 2HG LYS 17 1HG LYS 17 -2.301 4.158 4.307 98 1HD LYS 17 2HD LYS 17 -4.611 4.036 3.530 99 2HD LYS 17 1HD LYS 17 -5.201 4.113 5.190 100 1HE LYS 17 2HE LYS 17 -3.550 6.315 5.055 101 2HE LYS 17 1HE LYS 17 -4.256 6.277 3.440 102 1HZ LYS 17 1HZ LYS 17 -6.443 5.892 4.730 103 2HZ LYS 17 3HZ LYS 17 -5.597 6.551 6.045 104 3HZ LYS 17 2HZ LYS 17 -5.806 7.464 4.627 105 H ALA 18 H ALA 18 -3.541 1.177 7.449 106 HA ALA 18 HA ALA 18 -2.244 -1.390 8.111 107 1HB ALA 18 2HB ALA 18 -3.240 0.154 9.854 108 2HB ALA 18 1HB ALA 18 -4.829 -0.264 9.215 109 3HB ALA 18 3HB ALA 18 -3.811 -1.512 9.933 110 H GLY 19 H GLY 19 -3.305 -1.184 5.451 111 1HA GLY 19 2HA GLY 19 -4.999 -3.569 5.439 112 2HA GLY 19 1HA GLY 19 -5.820 -2.117 4.852 113 H CYS 20 H CYS 20 -2.590 -3.608 4.451 114 HA CYS 20 HA CYS 20 -2.371 -2.552 1.754 115 1HB CYS 20 2HB CYS 20 -0.495 -3.047 3.486 116 2HB CYS 20 1HB CYS 20 -0.609 -4.701 2.889 117 H GLN 21 H GLN 21 -3.696 -3.458 0.230 118 HA GLN 21 HA GLN 21 -3.984 -6.423 0.177 119 1HB GLN 21 2HB GLN 21 -5.745 -6.014 -1.513 120 2HB GLN 21 1HB GLN 21 -6.072 -5.100 -0.040 121 1HG GLN 21 2HG GLN 21 -5.571 -3.070 -1.025 122 2HG GLN 21 1HG GLN 21 -4.465 -3.784 -2.194 123 1HE2 GLN 21 2HE2 GLN 21 -7.743 -2.844 -3.857 124 2HE2 GLN 21 1HE2 GLN 21 -6.677 -1.970 -2.866 125 H CYS 22 H CYS 22 -2.618 -3.675 -1.478 126 HA CYS 22 HA CYS 22 -1.993 -4.658 -4.005 127 1HB CYS 22 2HB CYS 22 -1.364 -2.441 -3.661 128 2HB CYS 22 1HB CYS 22 -0.747 -2.765 -2.057 129 H THR 23 H THR 23 0.026 -5.625 -4.789 130 HA THR 23 HA THR 23 1.514 -7.233 -2.767 131 HB THR 23 HB THR 23 -0.234 -8.660 -3.870 132 HG1 THR 23 HG1 THR 23 2.497 -9.129 -4.437 133 1HG2 THR 23 2HG2 THR 23 0.937 -7.378 -6.234 134 2HG2 THR 23 1HG2 THR 23 0.795 -9.129 -6.390 135 3HG2 THR 23 3HG2 THR 23 -0.633 -8.155 -6.039 136 H SER 24 H SER 24 2.604 -4.974 -3.578 137 HA SER 24 HA SER 24 4.614 -5.814 -5.607 138 1HB SER 24 2HB SER 24 2.660 -3.772 -5.941 139 2HB SER 24 1HB SER 24 4.223 -2.980 -5.762 140 HG SER 24 HG SER 24 4.824 -4.869 -7.303 141 H CYS 25 H CYS 25 4.000 -4.485 -2.495 142 HA CYS 25 HA CYS 25 6.736 -3.430 -2.388 143 1HB CYS 25 2HB CYS 25 5.847 -2.354 -0.244 144 2HB CYS 25 1HB CYS 25 5.277 -1.680 -1.747 145 NH1 ARG 26 NH1 ARG 26 10.626 -3.221 5.691 146 NH2 ARG 26 NH2 ARG 26 12.529 -3.831 4.634 147 H ARG 26 H ARG 26 6.713 -3.617 0.344 148 HA ARG 26 HA ARG 26 6.703 -6.538 0.917 149 1HB ARG 26 2HB ARG 26 8.631 -6.118 2.448 150 2HB ARG 26 1HB ARG 26 9.043 -5.704 0.783 151 1HG ARG 26 2HG ARG 26 9.600 -3.644 1.500 152 2HG ARG 26 1HG ARG 26 7.900 -3.373 1.885 153 1HD ARG 26 2HD ARG 26 8.925 -3.002 3.955 154 2HD ARG 26 1HD ARG 26 8.463 -4.700 4.077 155 HE ARG 26 HE ARG 26 10.935 -5.036 3.160 156 1HH1 ARG 26 2HH1 ARG 26 9.627 -3.204 5.735 157 2HH1 ARG 26 1HH1 ARG 26 11.165 -2.791 6.416 158 1HH2 ARG 26 1HH2 ARG 26 12.988 -4.280 3.867 159 2HH2 ARG 26 2HH2 ARG 26 13.069 -3.401 5.358 160 H CYS 27 H CYS 27 4.969 -6.784 2.353 161 HA CYS 27 HA CYS 27 4.680 -4.587 4.367 162 1HB CYS 27 2HB CYS 27 3.216 -4.881 2.010 163 2HB CYS 27 1HB CYS 27 2.174 -5.566 3.240 164 H SER 28 HN SER 28 2.671 -7.304 3.328 165 HA SER 28 HA SER 28 2.370 -8.211 6.111 166 1HB SER 28 2HB SER 28 0.987 -8.614 3.579 167 2HB SER 28 1HB SER 28 1.224 -10.133 4.436 168 HG SER 28 HG SER 28 -0.687 -8.652 4.931 Start of MODEL 18 Raw file had 168 H/Q atoms Start of MODEL 18 1 1H PRO 1 1H PRO 1 -9.226 -0.866 6.128 2 2H PRO 1 2H PRO 1 -10.493 -1.859 5.581 3 HA PRO 1 HA PRO 1 -10.399 -0.949 3.572 4 1HB PRO 1 2HB PRO 1 -10.418 1.868 4.109 5 2HB PRO 1 1HB PRO 1 -11.758 0.853 3.554 6 1HG PRO 1 2HG PRO 1 -11.377 2.007 6.152 7 2HG PRO 1 1HG PRO 1 -12.718 1.000 5.588 8 1HD PRO 1 1HD PRO 1 -10.627 0.272 7.397 9 2HD PRO 1 2HD PRO 1 -11.950 -0.736 6.802 10 H GLY 2 H GLY 2 -8.489 -1.055 2.497 11 1HA GLY 2 2HA GLY 2 -6.458 1.035 2.934 12 2HA GLY 2 1HA GLY 2 -5.939 -0.612 3.290 13 HA PRO 3 HA PRO 3 -6.882 -0.557 -1.407 14 1HB PRO 3 2HB PRO 3 -7.794 1.796 -2.469 15 2HB PRO 3 1HB PRO 3 -8.874 0.566 -1.786 16 1HG PRO 3 2HG PRO 3 -8.031 3.184 -0.626 17 2HG PRO 3 1HG PRO 3 -9.525 2.271 -0.361 18 1HD PRO 3 1HD PRO 3 -7.318 2.385 1.395 19 2HD PRO 3 2HD PRO 3 -8.657 1.219 1.478 20 H CYS 4 H CYS 4 -4.837 1.230 0.305 21 HA CYS 4 HA CYS 4 -3.689 3.186 -1.294 22 1HB CYS 4 2HB CYS 4 -1.434 2.382 -0.328 23 2HB CYS 4 1HB CYS 4 -2.629 2.966 0.819 24 H CYS 5 H CYS 5 -2.205 -0.099 -1.255 25 HA CYS 5 HA CYS 5 -1.065 0.421 -3.871 26 1HB CYS 5 2HB CYS 5 -0.989 -2.042 -2.124 27 2HB CYS 5 1HB CYS 5 -0.035 -1.803 -3.590 28 H ASN 6 H ASN 6 -3.877 0.410 -4.049 29 HA ASN 6 HA ASN 6 -4.570 -2.216 -5.237 30 1HB ASN 6 2HB ASN 6 -6.170 -0.513 -3.921 31 2HB ASN 6 1HB ASN 6 -6.314 0.211 -5.524 32 1HD2 ASN 6 2HD2 ASN 6 -8.162 -3.318 -4.740 33 2HD2 ASN 6 1HD2 ASN 6 -7.242 -2.524 -3.555 34 H ASP 7 H ASP 7 -3.416 0.929 -5.941 35 HA ASP 7 HA ASP 7 -2.908 0.200 -8.738 36 1HB ASP 7 2HB ASP 7 -3.737 2.784 -9.080 37 2HB ASP 7 1HB ASP 7 -4.719 1.369 -9.447 38 H LYS 8 H LYS 8 -1.652 1.141 -5.954 39 HA LYS 8 HA LYS 8 0.557 2.560 -7.231 40 1HB LYS 8 2HB LYS 8 0.386 4.636 -6.125 41 2HB LYS 8 1HB LYS 8 -1.253 4.306 -6.673 42 1HG LYS 8 2HG LYS 8 -1.340 3.135 -4.212 43 2HG LYS 8 1HG LYS 8 -0.169 4.412 -3.892 44 1HD LYS 8 2HD LYS 8 -1.780 6.047 -4.927 45 2HD LYS 8 1HD LYS 8 -2.965 4.743 -5.023 46 1HE LYS 8 2HE LYS 8 -2.439 4.435 -2.474 47 2HE LYS 8 1HE LYS 8 -1.828 6.087 -2.587 48 1HZ LYS 8 1HZ LYS 8 -4.361 5.731 -3.884 49 2HZ LYS 8 3HZ LYS 8 -4.424 5.382 -2.225 50 3HZ LYS 8 2HZ LYS 8 -3.877 6.901 -2.752 51 H CYS 9 H CYS 9 2.288 1.451 -6.349 52 HA CYS 9 HA CYS 9 2.159 0.476 -3.567 53 1HB CYS 9 2HB CYS 9 3.550 -0.641 -5.411 54 2HB CYS 9 1HB CYS 9 4.650 0.735 -5.280 55 H VAL 10 H VAL 10 1.989 2.237 -2.227 56 HA VAL 10 HA VAL 10 3.728 4.615 -2.699 57 HB VAL 10 HB VAL 10 2.057 5.373 -0.761 58 1HG1 VAL 10 3HG1 VAL 10 1.933 5.452 -3.744 59 2HG1 VAL 10 2HG1 VAL 10 0.572 6.109 -2.835 60 3HG1 VAL 10 1HG1 VAL 10 2.190 6.773 -2.605 61 1HG2 VAL 10 2HG2 VAL 10 0.506 3.408 -2.463 62 2HG2 VAL 10 1HG2 VAL 10 0.838 3.236 -0.744 63 3HG2 VAL 10 3HG2 VAL 10 -0.211 4.532 -1.314 64 H CYS 11 H CYS 11 4.612 2.071 -1.326 65 HA CYS 11 HA CYS 11 4.813 2.934 1.464 66 1HB CYS 11 2HB CYS 11 4.860 0.539 0.237 67 2HB CYS 11 1HB CYS 11 6.587 0.840 0.388 68 H GLN 12 H GLN 12 6.756 2.909 -1.447 69 HA GLN 12 HA GLN 12 9.284 3.468 -0.441 70 1HB GLN 12 2HB GLN 12 8.281 5.032 -2.794 71 2HB GLN 12 1HB GLN 12 9.867 4.303 -2.553 72 1HG GLN 12 2HG GLN 12 7.267 2.919 -3.231 73 2HG GLN 12 1HG GLN 12 8.776 2.907 -4.142 74 1HE2 GLN 12 2HE2 GLN 12 8.446 -0.262 -2.090 75 2HE2 GLN 12 1HE2 GLN 12 7.404 0.502 -3.190 76 H GLU 13 H GLU 13 6.489 5.409 -0.391 77 HA GLU 13 HA GLU 13 8.099 7.584 0.885 78 1HB GLU 13 2HB GLU 13 6.079 9.055 0.060 79 2HB GLU 13 1HB GLU 13 7.378 8.653 -1.062 80 1HG GLU 13 2HG GLU 13 6.038 7.311 -2.325 81 2HG GLU 13 1HG GLU 13 5.207 6.653 -0.916 82 H GLY 14 H GLY 14 4.651 7.837 0.724 83 1HA GLY 14 2HA GLY 14 4.134 6.453 3.239 84 2HA GLY 14 1HA GLY 14 4.113 8.213 3.394 85 H GLY 15 H GLY 15 3.178 6.587 0.452 86 1HA GLY 15 2HA GLY 15 0.544 7.860 0.585 87 2HA GLY 15 1HA GLY 15 1.217 7.007 -0.796 88 H CYS 16 H CYS 16 1.737 4.786 1.554 89 HA CYS 16 HA CYS 16 -0.295 3.078 0.671 90 1HB CYS 16 2HB CYS 16 1.636 3.119 2.940 91 2HB CYS 16 1HB CYS 16 0.250 2.068 3.075 92 H LYS 17 H LYS 17 -1.567 2.009 2.851 93 HA LYS 17 HA LYS 17 -3.115 4.229 4.102 94 1HB LYS 17 2HB LYS 17 -4.130 2.031 2.335 95 2HB LYS 17 1HB LYS 17 -5.141 2.570 3.676 96 1HG LYS 17 2HG LYS 17 -3.902 4.554 1.774 97 2HG LYS 17 1HG LYS 17 -5.431 3.761 1.393 98 1HD LYS 17 2HD LYS 17 -6.351 4.555 3.567 99 2HD LYS 17 1HD LYS 17 -4.843 5.421 3.861 100 1HE LYS 17 2HE LYS 17 -5.676 6.134 1.249 101 2HE LYS 17 1HE LYS 17 -7.106 6.240 2.276 102 1HZ LYS 17 1HZ LYS 17 -5.774 7.562 3.849 103 2HZ LYS 17 3HZ LYS 17 -4.481 7.542 2.753 104 3HZ LYS 17 2HZ LYS 17 -5.936 8.313 2.333 105 H ALA 18 H ALA 18 -4.908 2.804 5.578 106 HA ALA 18 HA ALA 18 -3.140 1.367 7.462 107 1HB ALA 18 2HB ALA 18 -4.758 3.124 8.245 108 2HB ALA 18 1HB ALA 18 -6.076 2.056 7.765 109 3HB ALA 18 3HB ALA 18 -4.965 1.565 9.043 110 H GLY 19 H GLY 19 -4.198 0.223 4.823 111 1HA GLY 19 2HA GLY 19 -4.894 -2.420 5.933 112 2HA GLY 19 1HA GLY 19 -6.106 -1.693 4.872 113 H CYS 20 H CYS 20 -2.555 -1.932 4.846 114 HA CYS 20 HA CYS 20 -2.329 -1.959 2.013 115 1HB CYS 20 2HB CYS 20 -0.528 -1.465 3.759 116 2HB CYS 20 1HB CYS 20 -0.350 -3.214 3.910 117 H GLN 21 H GLN 21 -2.736 -3.511 0.602 118 HA GLN 21 HA GLN 21 -2.931 -6.338 1.549 119 1HB GLN 21 2HB GLN 21 -4.246 -4.774 -0.652 120 2HB GLN 21 1HB GLN 21 -3.985 -6.502 -0.893 121 1HG GLN 21 2HG GLN 21 -4.984 -6.468 1.654 122 2HG GLN 21 1HG GLN 21 -5.856 -5.119 0.923 123 1HE2 GLN 21 2HE2 GLN 21 -7.341 -7.296 -1.630 124 2HE2 GLN 21 1HE2 GLN 21 -6.551 -5.797 -1.543 125 H CYS 22 H CYS 22 -1.490 -4.130 -0.759 126 HA CYS 22 HA CYS 22 -0.066 -5.926 -2.426 127 1HB CYS 22 2HB CYS 22 -0.087 -3.625 -3.071 128 2HB CYS 22 1HB CYS 22 0.343 -3.104 -1.454 129 H THR 23 H THR 23 2.084 -6.803 -2.192 130 HA THR 23 HA THR 23 3.191 -6.658 0.585 131 HB THR 23 HB THR 23 2.667 -8.892 0.568 132 HG1 THR 23 HG1 THR 23 4.484 -10.027 -0.641 133 1HG2 THR 23 1HG2 THR 23 2.775 -8.625 -2.432 134 2HG2 THR 23 3HG2 THR 23 2.692 -10.208 -1.660 135 3HG2 THR 23 2HG2 THR 23 1.396 -9.038 -1.413 136 H SER 24 H SER 24 3.692 -5.671 -2.454 137 HA SER 24 HA SER 24 6.426 -6.312 -2.967 138 1HB SER 24 2HB SER 24 4.440 -5.139 -4.417 139 2HB SER 24 1HB SER 24 5.417 -3.734 -4.000 140 HG SER 24 HG SER 24 7.116 -4.592 -5.045 141 H CYS 25 H CYS 25 5.022 -4.058 -0.685 142 HA CYS 25 HA CYS 25 7.552 -2.595 -0.607 143 1HB CYS 25 2HB CYS 25 6.180 -1.233 1.161 144 2HB CYS 25 1HB CYS 25 5.888 -0.973 -0.536 145 NH1 ARG 26 NH2 ARG 26 11.290 -3.392 6.396 146 NH2 ARG 26 NH1 ARG 26 10.887 -5.592 6.727 147 H ARG 26 H ARG 26 7.235 -2.042 2.059 148 HA ARG 26 HA ARG 26 7.618 -4.633 3.474 149 1HB ARG 26 2HB ARG 26 9.408 -2.198 3.421 150 2HB ARG 26 1HB ARG 26 9.345 -3.205 4.869 151 1HG ARG 26 2HG ARG 26 9.821 -5.201 3.387 152 2HG ARG 26 1HG ARG 26 10.119 -4.067 2.069 153 1HD ARG 26 2HD ARG 26 12.267 -4.182 2.855 154 2HD ARG 26 1HD ARG 26 11.677 -2.953 3.974 155 HE ARG 26 HE ARG 26 12.376 -5.697 4.663 156 1HH1 ARG 26 1HH2 ARG 26 11.634 -2.652 5.819 157 2HH1 ARG 26 2HH2 ARG 26 10.911 -3.187 7.299 158 1HH2 ARG 26 2HH1 ARG 26 10.922 -6.537 6.402 159 2HH2 ARG 26 1HH1 ARG 26 10.509 -5.388 7.630 160 H CYS 27 H CYS 27 5.313 -3.954 3.707 161 HA CYS 27 HA CYS 27 4.722 -1.587 5.290 162 1HB CYS 27 2HB CYS 27 3.391 -3.304 3.533 163 2HB CYS 27 1HB CYS 27 2.639 -3.610 5.090 164 H SER 28 HN SER 28 3.677 -4.921 5.816 165 HA SER 28 HA SER 28 4.765 -4.916 8.567 166 1HB SER 28 2HB SER 28 1.863 -5.590 8.319 167 2HB SER 28 1HB SER 28 2.753 -4.969 9.707 168 HG SER 28 HG SER 28 1.262 -3.557 8.244 No H/Q in entry = 168
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