NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | position | program | type |
2718 | 1chl | cing | recoord | dress | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 258 H/Q atoms Start of MODEL 1 1 1H MET 1 H3 MET 1 -4.995 -0.555 9.408 2 2H MET 1 H2 MET 1 -6.062 0.719 9.056 3 3H MET 1 H1 MET 1 -6.111 -0.711 8.140 4 HA MET 1 HA MET 1 -4.872 0.447 6.691 5 1HB MET 1 HB2 MET 1 -3.520 2.408 7.359 6 2HB MET 1 HB1 MET 1 -5.176 2.545 7.948 7 1HG MET 1 HG2 MET 1 -4.559 2.012 10.164 8 2HG MET 1 HG1 MET 1 -3.010 1.334 9.662 9 1HE MET 1 HE1 MET 1 -5.170 3.954 10.584 10 2HE MET 1 HE3 MET 1 -3.942 4.308 11.807 11 3HE MET 1 HE2 MET 1 -4.321 5.498 10.565 12 H CYS 2 H CYS 2 -2.612 0.302 5.990 13 HA CYS 2 HA CYS 2 -1.058 -1.590 7.706 14 1HB CYS 2 HB2 CYS 2 -1.901 -2.109 5.230 15 2HB CYS 2 HB1 CYS 2 -0.442 -1.217 4.802 16 H MET 3 H MET 3 1.441 -1.396 6.900 17 HA MET 3 HA MET 3 2.536 0.886 8.021 18 1HB MET 3 HB2 MET 3 4.592 0.231 7.110 19 2HB MET 3 HB1 MET 3 3.680 -1.273 7.056 20 1HG MET 3 HG2 MET 3 3.068 -0.802 4.699 21 2HG MET 3 HG1 MET 3 4.029 0.675 4.757 22 1HE MET 3 HE3 MET 3 5.378 0.585 3.248 23 2HE MET 3 HE2 MET 3 6.905 0.490 4.123 24 3HE MET 3 HE1 MET 3 6.597 -0.608 2.779 25 HA PRO 4 HA PRO 4 1.734 4.304 5.472 26 1HB PRO 4 HB2 PRO 4 4.181 5.534 5.274 27 2HB PRO 4 HB1 PRO 4 3.145 5.644 6.709 28 1HG PRO 4 HG2 PRO 4 5.651 4.092 6.322 29 2HG PRO 4 HG1 PRO 4 4.921 4.691 7.820 30 1HD PRO 4 HD2 PRO 4 4.810 2.031 6.839 31 2HD PRO 4 HD1 PRO 4 3.883 2.694 8.198 32 H CYS 5 H CYS 5 3.368 5.489 3.532 33 HA CYS 5 HA CYS 5 4.137 3.262 1.742 34 1HB CYS 5 HB2 CYS 5 2.007 5.263 1.353 35 2HB CYS 5 HB1 CYS 5 3.094 5.070 -0.022 36 H PHE 6 H PHE 6 6.265 4.128 2.662 37 HA PHE 6 HA PHE 6 7.357 6.067 0.723 38 1HB PHE 6 HB2 PHE 6 7.166 6.549 3.686 39 2HB PHE 6 HB1 PHE 6 8.532 7.200 2.780 40 HD1 PHE 6 HD1 PHE 6 4.827 7.189 3.049 41 HD2 PHE 6 HD2 PHE 6 8.273 9.049 1.277 42 HE1 PHE 6 HE1 PHE 6 3.404 9.049 2.234 43 HE2 PHE 6 HE2 PHE 6 6.847 10.908 0.461 44 HZ PHE 6 HZ PHE 6 4.414 10.907 0.940 45 H THR 7 H THR 7 7.764 3.271 1.008 46 HA THR 7 HA THR 7 10.621 3.247 1.887 47 HB THR 7 HB THR 7 9.244 0.655 1.996 48 HG1 THR 7 HG1 THR 7 8.562 2.665 3.871 49 1HG2 THR 7 2HG2 THR 7 11.543 1.720 2.982 50 2HG2 THR 7 1HG2 THR 7 10.488 1.878 4.386 51 3HG2 THR 7 3HG2 THR 7 10.760 0.294 3.661 52 H THR 8 H THR 8 12.022 1.992 0.571 53 HA THR 8 HA THR 8 12.772 1.221 -1.520 54 HB THR 8 HB THR 8 11.695 -0.749 -2.277 55 HG1 THR 8 HG1 THR 8 9.660 -0.208 -2.687 56 1HG2 THR 8 2HG2 THR 8 12.507 -0.825 0.099 57 2HG2 THR 8 1HG2 THR 8 10.857 -0.487 0.622 58 3HG2 THR 8 3HG2 THR 8 11.219 -1.979 -0.246 59 H ASP 9 H ASP 9 11.287 0.536 -3.827 60 HA ASP 9 HA ASP 9 9.548 2.797 -4.505 61 1HB ASP 9 HB2 ASP 9 12.409 2.724 -5.227 62 2HB ASP 9 HB1 ASP 9 11.321 3.029 -6.581 63 H HIS 10 H HIS 10 11.490 0.088 -5.731 64 HA HIS 10 HA HIS 10 9.540 -0.385 -7.897 65 1HB HIS 10 HB2 HIS 10 11.905 -2.124 -7.168 66 2HB HIS 10 HB1 HIS 10 11.092 -1.993 -8.728 67 HD1 HIS 10 HD1 HIS 10 14.137 -1.436 -8.498 68 HD2 HIS 10 HD2 HIS 10 11.207 1.520 -8.271 69 HE1 HIS 10 HE1 HIS 10 15.269 0.744 -9.114 70 H GLN 11 H GLN 11 9.509 -1.013 -4.695 71 HA GLN 11 HA GLN 11 7.660 -3.271 -5.050 72 1HB GLN 11 HB2 GLN 11 10.269 -3.523 -3.538 73 2HB GLN 11 HB1 GLN 11 8.898 -4.593 -3.245 74 1HG GLN 11 HG2 GLN 11 8.917 -4.947 -5.826 75 2HG GLN 11 HG1 GLN 11 10.557 -4.301 -5.742 76 1HE2 GLN 11 2HE2 GLN 11 11.108 -7.884 -5.305 77 2HE2 GLN 11 1HE2 GLN 11 10.803 -6.766 -6.545 78 H MET 12 H MET 12 6.764 -0.918 -4.282 79 HA MET 12 HA MET 12 6.699 -0.945 -1.290 80 1HB MET 12 HB2 MET 12 7.376 1.156 -2.809 81 2HB MET 12 HB1 MET 12 5.627 1.363 -2.851 82 1HG MET 12 HG2 MET 12 6.941 0.827 -0.214 83 2HG MET 12 HG1 MET 12 7.052 2.448 -0.901 84 1HE MET 12 HE3 MET 12 5.699 0.308 1.221 85 2HE MET 12 HE2 MET 12 4.179 0.989 1.795 86 3HE MET 12 HE1 MET 12 4.163 -0.255 0.548 87 H ALA 13 H ALA 13 4.619 -0.235 -4.109 88 HA ALA 13 HA ALA 13 2.192 -0.673 -2.535 89 1HB ALA 13 HB3 ALA 13 2.442 0.931 -4.522 90 2HB ALA 13 HB2 ALA 13 2.374 -0.501 -5.549 91 3HB ALA 13 HB1 ALA 13 1.004 -0.090 -4.516 92 NH1 ARG 14 NH1 ARG 14 6.415 -3.636 -9.287 93 NH2 ARG 14 NH2 ARG 14 6.908 -1.921 -7.901 94 H ARG 14 H ARG 14 4.399 -2.818 -3.518 95 HA ARG 14 HA ARG 14 2.678 -4.781 -4.832 96 1HB ARG 14 HB2 ARG 14 5.512 -4.515 -4.158 97 2HB ARG 14 HB1 ARG 14 4.902 -6.144 -3.865 98 1HG ARG 14 HG2 ARG 14 5.622 -6.115 -6.146 99 2HG ARG 14 HG1 ARG 14 3.861 -6.032 -6.193 100 1HD ARG 14 HD2 ARG 14 4.242 -4.256 -7.575 101 2HD ARG 14 HD1 ARG 14 4.467 -3.386 -6.058 102 HE ARG 14 HE ARG 14 6.985 -4.297 -6.518 103 1HH1 ARG 14 1HH1 ARG 14 6.122 -4.582 -9.425 104 2HH1 ARG 14 2HH1 ARG 14 6.625 -3.059 -10.076 105 1HH2 ARG 14 1HH2 ARG 14 6.993 -1.552 -6.976 106 2HH2 ARG 14 2HH2 ARG 14 7.116 -1.344 -8.691 107 H LYS 15 H LYS 15 3.186 -3.782 -1.612 108 HA LYS 15 HA LYS 15 1.878 -6.293 -0.661 109 1HB LYS 15 HB2 LYS 15 3.241 -5.310 1.555 110 2HB LYS 15 HB1 LYS 15 3.722 -6.696 0.580 111 1HG LYS 15 HG2 LYS 15 5.314 -5.479 -0.606 112 2HG LYS 15 HG1 LYS 15 4.494 -3.942 -0.327 113 1HD LYS 15 HD2 LYS 15 6.571 -4.123 1.013 114 2HD LYS 15 HD1 LYS 15 5.140 -3.995 2.036 115 1HE LYS 15 HE2 LYS 15 5.657 -6.768 1.403 116 2HE LYS 15 HE1 LYS 15 7.098 -6.027 2.099 117 1HZ LYS 15 HZ2 LYS 15 4.596 -5.347 3.395 118 2HZ LYS 15 HZ1 LYS 15 5.068 -6.972 3.546 119 3HZ LYS 15 HZ3 LYS 15 6.104 -5.737 4.074 120 H CYS 16 H CYS 16 1.795 -2.885 -0.816 121 HA CYS 16 HA CYS 16 0.349 -2.369 1.631 122 1HB CYS 16 HB2 CYS 16 1.319 -0.849 -0.575 123 2HB CYS 16 HB1 CYS 16 -0.410 -0.526 -0.439 124 H ASP 17 H ASP 17 -0.851 -2.378 -1.745 125 HA ASP 17 HA ASP 17 -3.595 -2.398 -1.201 126 1HB ASP 17 HB2 ASP 17 -2.312 -2.409 -3.475 127 2HB ASP 17 HB1 ASP 17 -2.443 -4.161 -3.359 128 H ASP 18 H ASP 18 -1.399 -5.206 -1.462 129 HA ASP 18 HA ASP 18 -3.365 -7.211 -0.984 130 1HB ASP 18 HB2 ASP 18 -0.383 -7.110 -0.517 131 2HB ASP 18 HB1 ASP 18 -1.334 -8.545 -0.130 132 H CYS 19 H CYS 19 -1.427 -5.274 1.276 133 HA CYS 19 HA CYS 19 -1.943 -6.639 3.671 134 1HB CYS 19 HB2 CYS 19 -0.672 -4.357 3.151 135 2HB CYS 19 HB1 CYS 19 -2.203 -3.657 3.668 136 H CYS 20 H CYS 20 -4.003 -4.325 1.946 137 HA CYS 20 HA CYS 20 -6.129 -4.529 3.945 138 1HB CYS 20 HB2 CYS 20 -5.711 -3.077 1.374 139 2HB CYS 20 HB1 CYS 20 -7.375 -3.350 1.892 140 H GLY 21 H GLY 21 -5.431 -5.958 0.783 141 1HA GLY 21 HA2 GLY 21 -6.923 -8.296 1.196 142 2HA GLY 21 HA1 GLY 21 -8.029 -7.156 0.429 143 H GLY 22 H GLY 22 -6.531 -5.861 -1.404 144 1HA GLY 22 HA2 GLY 22 -4.813 -6.339 -3.138 145 2HA GLY 22 HA1 GLY 22 -5.328 -8.019 -3.048 146 H LYS 23 H LYS 23 -5.354 -6.870 -5.517 147 HA LYS 23 HA LYS 23 -6.807 -6.697 -7.359 148 1HB LYS 23 HB2 LYS 23 -8.179 -8.324 -5.786 149 2HB LYS 23 HB1 LYS 23 -9.204 -6.905 -5.571 150 1HG LYS 23 HG2 LYS 23 -10.071 -7.095 -7.648 151 2HG LYS 23 HG1 LYS 23 -8.479 -7.336 -8.370 152 1HD LYS 23 HD2 LYS 23 -8.512 -9.699 -7.648 153 2HD LYS 23 HD1 LYS 23 -10.113 -9.458 -6.946 154 1HE LYS 23 HE2 LYS 23 -11.078 -9.002 -9.103 155 2HE LYS 23 HE1 LYS 23 -9.487 -8.944 -9.864 156 1HZ LYS 23 HZ3 LYS 23 -9.985 -11.385 -8.434 157 2HZ LYS 23 HZ2 LYS 23 -11.072 -11.130 -9.714 158 3HZ LYS 23 HZ1 LYS 23 -9.399 -11.151 -10.008 159 H GLY 24 H GLY 24 -6.002 -4.423 -5.593 160 1HA GLY 24 HA2 GLY 24 -6.373 -2.088 -5.954 161 2HA GLY 24 HA1 GLY 24 -7.931 -2.475 -6.685 162 NH1 ARG 25 NH2 ARG 25 -11.869 -7.870 -0.140 163 NH2 ARG 25 NH1 ARG 25 -10.799 -8.926 -1.828 164 H ARG 25 H ARG 25 -7.179 -3.991 -3.662 165 HA ARG 25 HA ARG 25 -9.221 -2.253 -2.368 166 1HB ARG 25 HB2 ARG 25 -8.238 -5.046 -1.743 167 2HB ARG 25 HB1 ARG 25 -9.285 -4.135 -0.655 168 1HG ARG 25 HG2 ARG 25 -11.112 -4.379 -1.994 169 2HG ARG 25 HG1 ARG 25 -10.171 -4.209 -3.476 170 1HD ARG 25 HD2 ARG 25 -10.205 -6.442 -3.744 171 2HD ARG 25 HD1 ARG 25 -9.348 -6.629 -2.214 172 HE ARG 25 HE ARG 25 -12.315 -6.336 -2.208 173 1HH1 ARG 25 1HH2 ARG 25 -12.310 -7.052 0.229 174 2HH1 ARG 25 2HH2 ARG 25 -11.808 -8.698 0.417 175 1HH2 ARG 25 1HH1 ARG 25 -10.418 -8.915 -2.753 176 2HH2 ARG 25 2HH1 ARG 25 -10.743 -9.757 -1.274 177 H GLY 26 H GLY 26 -6.465 -1.439 -2.701 178 1HA GLY 26 HA2 GLY 26 -5.904 -0.337 -0.180 179 2HA GLY 26 HA1 GLY 26 -4.959 -1.799 -0.297 180 H LYS 27 H LYS 27 -4.620 1.389 -0.638 181 HA LYS 27 HA LYS 27 -2.453 1.060 -2.633 182 1HB LYS 27 HB2 LYS 27 -4.841 2.049 -3.487 183 2HB LYS 27 HB1 LYS 27 -4.041 3.535 -2.971 184 1HG LYS 27 HG2 LYS 27 -1.990 2.466 -4.296 185 2HG LYS 27 HG1 LYS 27 -3.288 1.635 -5.154 186 1HD LYS 27 HD2 LYS 27 -4.307 4.132 -5.146 187 2HD LYS 27 HD1 LYS 27 -2.588 4.525 -5.123 188 1HE LYS 27 HE2 LYS 27 -2.199 3.580 -7.198 189 2HE LYS 27 HE1 LYS 27 -3.525 2.429 -7.039 190 1HZ LYS 27 HZ3 LYS 27 -5.083 4.280 -7.285 191 2HZ LYS 27 HZ2 LYS 27 -3.783 5.350 -7.506 192 3HZ LYS 27 HZ1 LYS 27 -4.078 4.122 -8.642 193 H CYS 28 H CYS 28 -1.442 3.494 -2.825 194 HA CYS 28 HA CYS 28 -0.654 4.137 -0.049 195 1HB CYS 28 HB2 CYS 28 0.428 4.981 -2.749 196 2HB CYS 28 HB1 CYS 28 1.077 5.553 -1.211 197 OH TYR 29 OH TYR 29 -7.952 4.561 -2.682 198 H TYR 29 H TYR 29 -2.351 5.494 0.794 199 HA TYR 29 HA TYR 29 -3.209 7.784 -0.878 200 1HB TYR 29 HB2 TYR 29 -4.200 6.601 1.719 201 2HB TYR 29 HB1 TYR 29 -4.771 8.162 1.127 202 HD1 TYR 29 HD2 TYR 29 -4.984 7.881 -1.717 203 HD2 TYR 29 HD1 TYR 29 -5.842 4.986 1.334 204 HE1 TYR 29 HE2 TYR 29 -6.550 6.727 -3.253 205 HE2 TYR 29 HE1 TYR 29 -7.410 3.829 -0.201 206 HH TYR 29 HH TYR 29 -8.032 5.093 -3.477 207 H GLY 30 H GLY 30 -1.552 9.302 -0.785 208 1HA GLY 30 HA2 GLY 30 -0.150 10.931 0.164 209 2HA GLY 30 HA1 GLY 30 -1.332 10.988 1.466 210 HA PRO 31 HA PRO 31 2.060 9.053 3.569 211 1HB PRO 31 HB2 PRO 31 1.686 10.343 5.967 212 2HB PRO 31 HB1 PRO 31 2.570 11.048 4.603 213 1HG PRO 31 HG2 PRO 31 -0.183 11.664 5.579 214 2HG PRO 31 HG1 PRO 31 0.975 12.715 4.745 215 1HD PRO 31 HD2 PRO 31 -1.233 11.471 3.534 216 2HD PRO 31 HD1 PRO 31 0.162 12.151 2.679 217 H GLN 32 H GLN 32 -0.498 7.731 3.277 218 HA GLN 32 HA GLN 32 -0.458 6.127 5.721 219 1HB GLN 32 HB2 GLN 32 -2.002 8.139 6.176 220 2HB GLN 32 HB1 GLN 32 -3.094 7.413 4.996 221 1HG GLN 32 HG2 GLN 32 -3.436 5.488 6.314 222 2HG GLN 32 HG1 GLN 32 -1.994 5.790 7.285 223 1HE2 GLN 32 2HE2 GLN 32 -5.199 8.272 8.022 224 2HE2 GLN 32 1HE2 GLN 32 -4.846 7.840 6.419 225 H CYS 33 H CYS 33 -0.695 4.066 5.027 226 HA CYS 33 HA CYS 33 -1.810 3.553 2.345 227 1HB CYS 33 HB2 CYS 33 0.283 2.417 3.308 228 2HB CYS 33 HB1 CYS 33 -0.819 1.496 4.330 229 H LEU 34 H LEU 34 -3.946 3.034 2.076 230 HA LEU 34 HA LEU 34 -5.347 1.722 4.368 231 1HB LEU 34 HB2 LEU 34 -6.559 3.903 2.652 232 2HB LEU 34 HB1 LEU 34 -7.277 3.147 4.073 233 HG LEU 34 HG LEU 34 -4.599 4.329 4.501 234 1HD1 LEU 34 3HD1 LEU 34 -6.443 5.843 3.036 235 2HD1 LEU 34 2HD1 LEU 34 -6.630 6.401 4.698 236 3HD1 LEU 34 1HD1 LEU 34 -5.049 6.462 3.921 237 1HD2 LEU 34 1HD2 LEU 34 -6.021 3.341 6.289 238 2HD2 LEU 34 3HD2 LEU 34 -5.667 5.043 6.588 239 3HD2 LEU 34 2HD2 LEU 34 -7.246 4.567 5.963 240 H CYS 35 H CYS 35 -7.706 1.106 3.436 241 HA CYS 35 HA CYS 35 -7.149 -0.660 1.135 242 1HB CYS 35 HB2 CYS 35 -9.780 -0.441 2.597 243 2HB CYS 35 HB1 CYS 35 -9.091 -1.842 1.774 244 NH1 ARG 36 NH2 ARG 36 -15.558 -1.063 -3.007 245 NH2 ARG 36 NH1 ARG 36 -16.034 1.067 -3.597 246 H ARG 36 H ARG 36 -9.186 -0.846 -0.428 247 HA ARG 36 HA ARG 36 -9.347 1.543 -1.933 248 1HB ARG 36 HB2 ARG 36 -9.896 -0.621 -2.917 249 2HB ARG 36 HB1 ARG 36 -11.282 -0.790 -1.840 250 1HG ARG 36 HG2 ARG 36 -11.112 1.671 -3.527 251 2HG ARG 36 HG1 ARG 36 -11.565 0.159 -4.314 252 1HD ARG 36 HD2 ARG 36 -13.032 0.266 -1.896 253 2HD ARG 36 HD1 ARG 36 -13.171 1.863 -2.632 254 HE ARG 36 HE ARG 36 -13.628 0.062 -4.719 255 1HH1 ARG 36 1HH2 ARG 36 -14.899 -1.808 -2.912 256 2HH1 ARG 36 2HH2 ARG 36 -16.513 -1.204 -2.747 257 1HH2 ARG 36 1HH1 ARG 36 -15.739 1.953 -3.953 258 2HH2 ARG 36 2HH1 ARG 36 -16.990 0.925 -3.338 Start of MODEL 2 Raw file had 258 H/Q atoms Start of MODEL 2 1 1H MET 1 H1 MET 1 -5.528 -0.248 7.703 2 2H MET 1 H3 MET 1 -6.035 1.198 6.976 3 3H MET 1 H2 MET 1 -5.919 -0.222 6.050 4 HA MET 1 HA MET 1 -3.979 0.767 5.433 5 1HB MET 1 HB2 MET 1 -2.624 2.116 7.072 6 2HB MET 1 HB1 MET 1 -4.232 2.775 6.763 7 1HG MET 1 HG2 MET 1 -4.633 2.690 8.978 8 2HG MET 1 HG1 MET 1 -4.541 0.932 8.882 9 1HE MET 1 HE1 MET 1 -3.833 3.689 10.450 10 2HE MET 1 HE3 MET 1 -3.227 2.689 11.777 11 3HE MET 1 HE2 MET 1 -2.161 3.845 10.985 12 H CYS 2 H CYS 2 -1.848 -0.127 5.543 13 HA CYS 2 HA CYS 2 -1.539 -2.267 7.613 14 1HB CYS 2 HB2 CYS 2 -1.948 -2.924 5.126 15 2HB CYS 2 HB1 CYS 2 -0.277 -2.415 4.884 16 H MET 3 H MET 3 0.031 0.268 5.739 17 HA MET 3 HA MET 3 2.006 0.753 7.748 18 1HB MET 3 HB2 MET 3 3.923 -0.321 6.963 19 2HB MET 3 HB1 MET 3 2.692 -1.527 6.617 20 1HG MET 3 HG2 MET 3 2.561 -0.082 4.332 21 2HG MET 3 HG1 MET 3 4.260 0.158 4.743 22 1HE MET 3 HE1 MET 3 5.567 -1.865 5.859 23 2HE MET 3 HE3 MET 3 4.230 -2.792 6.553 24 3HE MET 3 HE2 MET 3 5.346 -3.559 5.426 25 HA PRO 4 HA PRO 4 2.659 4.161 5.117 26 1HB PRO 4 HB2 PRO 4 5.357 4.672 5.096 27 2HB PRO 4 HB1 PRO 4 4.315 4.968 6.497 28 1HG PRO 4 HG2 PRO 4 6.334 2.835 6.096 29 2HG PRO 4 HG1 PRO 4 5.662 3.477 7.603 30 1HD PRO 4 HD2 PRO 4 4.943 1.042 6.308 31 2HD PRO 4 HD1 PRO 4 4.170 1.766 7.733 32 H CYS 5 H CYS 5 4.588 4.987 3.280 33 HA CYS 5 HA CYS 5 4.790 2.732 1.368 34 1HB CYS 5 HB2 CYS 5 3.362 5.307 1.056 35 2HB CYS 5 HB1 CYS 5 4.339 4.800 -0.322 36 H PHE 6 H PHE 6 6.170 3.634 -0.636 37 HA PHE 6 HA PHE 6 8.310 5.462 0.268 38 1HB PHE 6 HB2 PHE 6 8.748 2.547 -0.427 39 2HB PHE 6 HB1 PHE 6 10.048 3.741 -0.432 40 HD1 PHE 6 HD2 PHE 6 9.738 5.405 1.805 41 HD2 PHE 6 HD1 PHE 6 8.754 1.237 1.494 42 HE1 PHE 6 HE2 PHE 6 9.965 5.167 4.263 43 HE2 PHE 6 HE1 PHE 6 8.980 0.998 3.951 44 HZ PHE 6 HZ PHE 6 9.586 2.964 5.336 45 H THR 7 H THR 7 10.111 5.086 -1.777 46 HA THR 7 HA THR 7 8.457 5.367 -4.253 47 HB THR 7 HB THR 7 10.795 6.977 -4.490 48 HG1 THR 7 HG1 THR 7 11.028 7.704 -2.553 49 1HG2 THR 7 1HG2 THR 7 8.155 7.075 -5.197 50 2HG2 THR 7 3HG2 THR 7 8.221 8.308 -3.938 51 3HG2 THR 7 2HG2 THR 7 9.273 8.430 -5.348 52 H THR 8 H THR 8 10.382 5.615 -6.136 53 HA THR 8 HA THR 8 12.014 4.438 -7.346 54 HB THR 8 HB THR 8 13.889 3.707 -6.200 55 HG1 THR 8 HG1 THR 8 13.566 2.080 -4.941 56 1HG2 THR 8 1HG2 THR 8 12.844 5.968 -5.255 57 2HG2 THR 8 3HG2 THR 8 12.739 5.015 -3.774 58 3HG2 THR 8 2HG2 THR 8 14.302 5.269 -4.552 59 H ASP 9 H ASP 9 12.689 2.049 -7.781 60 HA ASP 9 HA ASP 9 10.218 0.435 -7.634 61 1HB ASP 9 HB2 ASP 9 12.439 0.669 -9.456 62 2HB ASP 9 HB1 ASP 9 12.273 -1.009 -8.937 63 H HIS 10 H HIS 10 10.159 -0.339 -5.499 64 HA HIS 10 HA HIS 10 12.395 -2.188 -4.773 65 1HB HIS 10 HB2 HIS 10 11.022 -0.072 -3.169 66 2HB HIS 10 HB1 HIS 10 11.496 -1.554 -2.339 67 HD1 HIS 10 HD1 HIS 10 12.799 1.606 -2.648 68 HD2 HIS 10 HD2 HIS 10 14.423 -2.119 -3.577 69 HE1 HIS 10 HE1 HIS 10 15.314 1.907 -2.673 70 H GLN 11 H GLN 11 9.159 -1.926 -5.553 71 HA GLN 11 HA GLN 11 7.385 -3.455 -5.422 72 1HB GLN 11 HB2 GLN 11 9.789 -5.120 -4.793 73 2HB GLN 11 HB1 GLN 11 8.198 -5.806 -4.461 74 1HG GLN 11 HG2 GLN 11 7.507 -5.512 -6.751 75 2HG GLN 11 HG1 GLN 11 8.953 -4.572 -7.122 76 1HE2 GLN 11 2HE2 GLN 11 9.118 -8.520 -7.589 77 2HE2 GLN 11 1HE2 GLN 11 7.677 -7.630 -7.492 78 H MET 12 H MET 12 7.319 -1.680 -3.432 79 HA MET 12 HA MET 12 6.814 -3.316 -0.974 80 1HB MET 12 HB2 MET 12 8.654 -1.376 -1.084 81 2HB MET 12 HB1 MET 12 7.243 -0.366 -0.783 82 1HG MET 12 HG2 MET 12 8.256 -2.657 0.919 83 2HG MET 12 HG1 MET 12 8.161 -0.953 1.363 84 1HE MET 12 HE2 MET 12 5.854 0.147 0.349 85 2HE MET 12 HE1 MET 12 4.356 -0.274 1.177 86 3HE MET 12 HE3 MET 12 5.757 0.283 2.104 87 H ALA 13 H ALA 13 5.865 -0.194 -2.453 88 HA ALA 13 HA ALA 13 3.357 -0.014 -1.109 89 1HB ALA 13 HB3 ALA 13 4.629 1.289 -3.457 90 2HB ALA 13 HB2 ALA 13 2.869 1.378 -3.374 91 3HB ALA 13 HB1 ALA 13 3.848 2.014 -2.052 92 NH1 ARG 14 NH2 ARG 14 4.593 -7.784 -8.078 93 NH2 ARG 14 NH1 ARG 14 4.576 -8.632 -5.982 94 H ARG 14 H ARG 14 4.343 -2.153 -3.568 95 HA ARG 14 HA ARG 14 1.684 -2.434 -4.780 96 1HB ARG 14 HB2 ARG 14 3.583 -2.834 -6.216 97 2HB ARG 14 HB1 ARG 14 4.252 -4.014 -5.087 98 1HG ARG 14 HG2 ARG 14 1.483 -4.579 -5.934 99 2HG ARG 14 HG1 ARG 14 2.672 -4.655 -7.236 100 1HD ARG 14 HD2 ARG 14 3.139 -6.025 -4.586 101 2HD ARG 14 HD1 ARG 14 2.271 -6.819 -5.899 102 HE ARG 14 HE ARG 14 5.013 -5.741 -6.371 103 1HH1 ARG 14 1HH2 ARG 14 4.527 -7.001 -8.695 104 2HH1 ARG 14 2HH2 ARG 14 4.736 -8.702 -8.447 105 1HH2 ARG 14 1HH1 ARG 14 4.498 -8.497 -4.994 106 2HH2 ARG 14 2HH1 ARG 14 4.720 -9.549 -6.351 107 H LYS 15 H LYS 15 3.542 -3.963 -2.218 108 HA LYS 15 HA LYS 15 1.737 -6.263 -2.067 109 1HB LYS 15 HB2 LYS 15 3.094 -6.750 -0.003 110 2HB LYS 15 HB1 LYS 15 4.048 -6.629 -1.475 111 1HG LYS 15 HG2 LYS 15 4.918 -4.539 -0.885 112 2HG LYS 15 HG1 LYS 15 3.600 -4.196 0.234 113 1HD LYS 15 HD2 LYS 15 5.677 -6.361 0.657 114 2HD LYS 15 HD1 LYS 15 5.744 -4.761 1.396 115 1HE LYS 15 HE2 LYS 15 3.626 -6.887 1.807 116 2HE LYS 15 HE1 LYS 15 4.738 -6.236 3.010 117 1HZ LYS 15 HZ3 LYS 15 3.652 -4.005 2.434 118 2HZ LYS 15 HZ2 LYS 15 2.404 -4.939 1.758 119 3HZ LYS 15 HZ1 LYS 15 2.786 -5.090 3.406 120 H CYS 16 H CYS 16 2.203 -3.167 -0.440 121 HA CYS 16 HA CYS 16 0.724 -3.484 1.896 122 1HB CYS 16 HB2 CYS 16 1.796 -1.369 1.329 123 2HB CYS 16 HB1 CYS 16 0.691 -1.140 -0.027 124 H ASP 17 H ASP 17 -0.633 -2.564 -1.293 125 HA ASP 17 HA ASP 17 -3.346 -2.461 -0.708 126 1HB ASP 17 HB2 ASP 17 -2.231 -2.232 -2.992 127 2HB ASP 17 HB1 ASP 17 -2.253 -3.990 -3.086 128 H ASP 18 H ASP 18 -1.522 -5.421 -1.560 129 HA ASP 18 HA ASP 18 -3.541 -7.328 -1.289 130 1HB ASP 18 HB2 ASP 18 -0.688 -7.341 -1.369 131 2HB ASP 18 HB1 ASP 18 -1.190 -8.383 -0.037 132 H CYS 19 H CYS 19 -1.529 -5.912 1.274 133 HA CYS 19 HA CYS 19 -2.399 -7.406 3.481 134 1HB CYS 19 HB2 CYS 19 -0.749 -5.399 3.370 135 2HB CYS 19 HB1 CYS 19 -2.178 -4.399 3.615 136 H CYS 20 H CYS 20 -3.918 -4.589 1.978 137 HA CYS 20 HA CYS 20 -6.161 -4.357 3.693 138 1HB CYS 20 HB2 CYS 20 -5.709 -3.688 0.784 139 2HB CYS 20 HB1 CYS 20 -7.244 -3.344 1.582 140 H GLY 21 H GLY 21 -5.642 -6.410 0.838 141 1HA GLY 21 HA2 GLY 21 -7.236 -8.546 1.618 142 2HA GLY 21 HA1 GLY 21 -8.358 -7.440 0.824 143 H GLY 22 H GLY 22 -6.737 -6.413 -1.186 144 1HA GLY 22 HA2 GLY 22 -5.258 -8.346 -2.662 145 2HA GLY 22 HA1 GLY 22 -6.931 -8.366 -3.221 146 H LYS 23 H LYS 23 -5.261 -7.569 -5.140 147 HA LYS 23 HA LYS 23 -4.458 -4.844 -5.130 148 1HB LYS 23 HB2 LYS 23 -4.039 -5.086 -7.421 149 2HB LYS 23 HB1 LYS 23 -3.923 -6.746 -6.841 150 1HG LYS 23 HG2 LYS 23 -6.196 -7.215 -7.576 151 2HG LYS 23 HG1 LYS 23 -6.435 -5.524 -8.025 152 1HD LYS 23 HD2 LYS 23 -4.543 -5.746 -9.654 153 2HD LYS 23 HD1 LYS 23 -4.481 -7.470 -9.281 154 1HE LYS 23 HE2 LYS 23 -7.194 -6.583 -9.883 155 2HE LYS 23 HE1 LYS 23 -6.086 -6.273 -11.221 156 1HZ LYS 23 HZ2 LYS 23 -5.323 -8.601 -10.988 157 2HZ LYS 23 HZ1 LYS 23 -6.559 -8.862 -9.851 158 3HZ LYS 23 HZ3 LYS 23 -6.951 -8.465 -11.453 159 H GLY 24 H GLY 24 -5.503 -2.971 -5.968 160 1HA GLY 24 HA2 GLY 24 -7.335 -1.645 -6.659 161 2HA GLY 24 HA1 GLY 24 -8.287 -3.117 -6.850 162 NH1 ARG 25 NH1 ARG 25 -11.547 -7.411 -1.017 163 NH2 ARG 25 NH2 ARG 25 -13.010 -5.701 -1.224 164 H ARG 25 H ARG 25 -6.732 -2.951 -3.811 165 HA ARG 25 HA ARG 25 -8.984 -1.526 -2.534 166 1HB ARG 25 HB2 ARG 25 -8.492 -4.029 -1.126 167 2HB ARG 25 HB1 ARG 25 -10.022 -3.327 -1.646 168 1HG ARG 25 HG2 ARG 25 -9.736 -4.239 -3.884 169 2HG ARG 25 HG1 ARG 25 -8.125 -4.830 -3.475 170 1HD ARG 25 HD2 ARG 25 -9.408 -6.753 -3.168 171 2HD ARG 25 HD1 ARG 25 -9.396 -6.082 -1.538 172 HE ARG 25 HE ARG 25 -11.653 -5.377 -3.341 173 1HH1 ARG 25 1HH1 ARG 25 -10.713 -7.877 -1.310 174 2HH1 ARG 25 2HH1 ARG 25 -12.094 -7.787 -0.269 175 1HH2 ARG 25 1HH2 ARG 25 -13.297 -4.856 -1.677 176 2HH2 ARG 25 2HH2 ARG 25 -13.556 -6.077 -0.476 177 H GLY 26 H GLY 26 -6.175 -0.933 -2.730 178 1HA GLY 26 HA2 GLY 26 -5.549 -0.100 -0.161 179 2HA GLY 26 HA1 GLY 26 -4.859 -1.690 -0.278 180 H LYS 27 H LYS 27 -3.648 1.094 -0.142 181 HA LYS 27 HA LYS 27 -1.334 0.683 -1.673 182 1HB LYS 27 HB2 LYS 27 -3.456 1.287 -3.383 183 2HB LYS 27 HB1 LYS 27 -2.607 2.822 -3.198 184 1HG LYS 27 HG2 LYS 27 -0.736 2.070 -4.267 185 2HG LYS 27 HG1 LYS 27 -0.873 0.451 -3.578 186 1HD LYS 27 HD2 LYS 27 -3.093 0.574 -5.204 187 2HD LYS 27 HD1 LYS 27 -1.904 1.495 -6.128 188 1HE LYS 27 HE2 LYS 27 -1.431 -1.271 -4.978 189 2HE LYS 27 HE1 LYS 27 -1.830 -0.935 -6.663 190 1HZ LYS 27 HZ1 LYS 27 0.443 0.441 -5.403 191 2HZ LYS 27 HZ3 LYS 27 0.633 -1.155 -5.946 192 3HZ LYS 27 HZ2 LYS 27 0.186 0.064 -7.040 193 H CYS 28 H CYS 28 -0.497 3.197 -2.338 194 HA CYS 28 HA CYS 28 -0.241 4.459 0.266 195 1HB CYS 28 HB2 CYS 28 0.562 5.691 -2.374 196 2HB CYS 28 HB1 CYS 28 1.288 5.941 -0.786 197 OH TYR 29 OH TYR 29 -6.203 2.532 -4.260 198 H TYR 29 H TYR 29 -2.598 4.915 0.617 199 HA TYR 29 HA TYR 29 -3.674 7.104 -1.080 200 1HB TYR 29 HB2 TYR 29 -4.948 5.354 1.043 201 2HB TYR 29 HB1 TYR 29 -5.783 6.682 0.238 202 HD1 TYR 29 HD2 TYR 29 -5.786 6.655 -2.368 203 HD2 TYR 29 HD1 TYR 29 -4.929 3.219 0.062 204 HE1 TYR 29 HE2 TYR 29 -6.308 5.170 -4.284 205 HE2 TYR 29 HE1 TYR 29 -5.450 1.734 -1.855 206 HH TYR 29 HH TYR 29 -6.636 3.061 -4.935 207 H GLY 30 H GLY 30 -3.976 9.170 -0.245 208 1HA GLY 30 HA2 GLY 30 -3.845 10.945 1.289 209 2HA GLY 30 HA1 GLY 30 -3.946 9.745 2.575 210 HA PRO 31 HA PRO 31 0.365 10.890 2.711 211 1HB PRO 31 HB2 PRO 31 0.556 11.116 5.441 212 2HB PRO 31 HB1 PRO 31 0.002 12.430 4.387 213 1HG PRO 31 HG2 PRO 31 -1.590 10.669 6.187 214 2HG PRO 31 HG1 PRO 31 -1.928 12.320 5.642 215 1HD PRO 31 HD2 PRO 31 -3.123 9.980 4.619 216 2HD PRO 31 HD1 PRO 31 -3.159 11.583 3.860 217 H GLN 32 H GLN 32 -1.303 8.163 3.520 218 HA GLN 32 HA GLN 32 1.207 6.693 4.097 219 1HB GLN 32 HB2 GLN 32 -1.294 6.203 5.729 220 2HB GLN 32 HB1 GLN 32 0.325 5.558 6.009 221 1HG GLN 32 HG2 GLN 32 0.982 8.116 6.134 222 2HG GLN 32 HG1 GLN 32 -0.727 8.319 6.517 223 1HE2 GLN 32 2HE2 GLN 32 1.761 6.565 9.241 224 2HE2 GLN 32 1HE2 GLN 32 2.311 6.896 7.669 225 H CYS 33 H CYS 33 -0.099 4.194 4.587 226 HA CYS 33 HA CYS 33 -1.272 3.721 1.880 227 1HB CYS 33 HB2 CYS 33 0.904 2.544 2.639 228 2HB CYS 33 HB1 CYS 33 -0.142 1.581 3.683 229 H LEU 34 H LEU 34 -3.475 3.843 2.156 230 HA LEU 34 HA LEU 34 -4.657 2.343 4.454 231 1HB LEU 34 HB2 LEU 34 -6.195 4.270 2.731 232 2HB LEU 34 HB1 LEU 34 -6.483 3.812 4.409 233 HG LEU 34 HG LEU 34 -4.002 5.311 3.550 234 1HD1 LEU 34 3HD1 LEU 34 -6.476 6.364 3.217 235 2HD1 LEU 34 2HD1 LEU 34 -6.212 6.751 4.918 236 3HD1 LEU 34 1HD1 LEU 34 -5.078 7.329 3.696 237 1HD2 LEU 34 2HD2 LEU 34 -5.411 4.785 6.182 238 2HD2 LEU 34 1HD2 LEU 34 -3.790 4.273 5.710 239 3HD2 LEU 34 3HD2 LEU 34 -4.125 5.980 6.002 240 H CYS 35 H CYS 35 -7.158 1.831 3.584 241 HA CYS 35 HA CYS 35 -6.694 0.026 1.243 242 1HB CYS 35 HB2 CYS 35 -8.838 -0.085 3.390 243 2HB CYS 35 HB1 CYS 35 -8.581 -1.279 2.116 244 NH1 ARG 36 NH2 ARG 36 -15.791 0.057 0.465 245 NH2 ARG 36 NH1 ARG 36 -15.375 -1.201 2.296 246 H ARG 36 H ARG 36 -8.804 -0.330 -0.068 247 HA ARG 36 HA ARG 36 -10.345 0.640 -1.554 248 1HB ARG 36 HB2 ARG 36 -11.015 1.799 1.134 249 2HB ARG 36 HB1 ARG 36 -11.861 2.396 -0.295 250 1HG ARG 36 HG2 ARG 36 -13.087 0.506 -0.477 251 2HG ARG 36 HG1 ARG 36 -11.670 -0.520 -0.259 252 1HD ARG 36 HD2 ARG 36 -12.647 -1.049 1.728 253 2HD ARG 36 HD1 ARG 36 -11.971 0.490 2.262 254 HE ARG 36 HE ARG 36 -14.157 1.451 2.145 255 1HH1 ARG 36 1HH2 ARG 36 -15.554 0.824 -0.130 256 2HH1 ARG 36 2HH2 ARG 36 -16.582 -0.516 0.251 257 1HH2 ARG 36 1HH1 ARG 36 -14.820 -1.396 3.104 258 2HH2 ARG 36 2HH1 ARG 36 -16.170 -1.771 2.085 Start of MODEL 3 Raw file had 258 H/Q atoms Start of MODEL 3 1 1H MET 1 H2 MET 1 -5.532 -0.105 9.307 2 2H MET 1 H1 MET 1 -6.311 1.393 9.115 3 3H MET 1 H3 MET 1 -6.420 0.220 7.895 4 HA MET 1 HA MET 1 -4.768 1.365 6.934 5 1HB MET 1 HB2 MET 1 -3.325 2.919 8.178 6 2HB MET 1 HB1 MET 1 -5.016 3.197 8.594 7 1HG MET 1 HG2 MET 1 -3.917 1.175 10.330 8 2HG MET 1 HG1 MET 1 -2.889 2.608 10.365 9 1HE MET 1 HE1 MET 1 -3.760 1.738 12.646 10 2HE MET 1 HE3 MET 1 -4.770 2.880 13.544 11 3HE MET 1 HE2 MET 1 -5.480 1.420 12.859 12 H CYS 2 H CYS 2 -2.545 0.838 6.472 13 HA CYS 2 HA CYS 2 -1.530 -1.451 8.103 14 1HB CYS 2 HB2 CYS 2 -2.218 -1.841 5.670 15 2HB CYS 2 HB1 CYS 2 -0.822 -0.867 5.219 16 H MET 3 H MET 3 0.838 -0.581 5.919 17 HA MET 3 HA MET 3 2.236 0.973 8.033 18 1HB MET 3 HB2 MET 3 4.231 0.052 7.260 19 2HB MET 3 HB1 MET 3 3.106 -1.248 6.888 20 1HG MET 3 HG2 MET 3 2.851 0.109 4.606 21 2HG MET 3 HG1 MET 3 4.472 0.653 5.033 22 1HE MET 3 HE1 MET 3 3.899 -0.750 2.474 23 2HE MET 3 HE3 MET 3 4.033 -2.512 2.390 24 3HE MET 3 HE2 MET 3 2.587 -1.766 3.067 25 HA PRO 4 HA PRO 4 2.563 4.143 4.939 26 1HB PRO 4 HB2 PRO 4 5.142 5.072 5.062 27 2HB PRO 4 HB1 PRO 4 3.975 5.253 6.384 28 1HG PRO 4 HG2 PRO 4 6.305 3.420 6.179 29 2HG PRO 4 HG1 PRO 4 5.495 4.053 7.622 30 1HD PRO 4 HD2 PRO 4 5.178 1.461 6.520 31 2HD PRO 4 HD1 PRO 4 4.187 2.192 7.797 32 H CYS 5 H CYS 5 4.589 5.188 3.281 33 HA CYS 5 HA CYS 5 5.608 3.074 1.554 34 1HB CYS 5 HB2 CYS 5 3.139 4.604 0.912 35 2HB CYS 5 HB1 CYS 5 4.292 4.370 -0.401 36 H PHE 6 H PHE 6 6.461 4.272 -0.583 37 HA PHE 6 HA PHE 6 7.811 6.766 0.369 38 1HB PHE 6 HB2 PHE 6 8.752 4.815 -1.756 39 2HB PHE 6 HB1 PHE 6 9.651 6.194 -1.126 40 HD1 PHE 6 HD2 PHE 6 9.818 6.223 1.564 41 HD2 PHE 6 HD1 PHE 6 9.246 2.726 -0.864 42 HE1 PHE 6 HE2 PHE 6 10.714 4.807 3.391 43 HE2 PHE 6 HE1 PHE 6 10.142 1.311 0.963 44 HZ PHE 6 HZ PHE 6 10.876 2.350 3.091 45 H THR 7 H THR 7 8.775 7.634 -2.106 46 HA THR 7 HA THR 7 6.223 8.282 -3.528 47 HB THR 7 HB THR 7 8.698 9.939 -3.850 48 HG1 THR 7 HG1 THR 7 6.894 10.243 -1.691 49 1HG2 THR 7 3HG2 THR 7 6.242 10.137 -4.912 50 2HG2 THR 7 2HG2 THR 7 5.960 11.030 -3.418 51 3HG2 THR 7 1HG2 THR 7 7.216 11.557 -4.536 52 H THR 8 H THR 8 8.383 6.067 -3.864 53 HA THR 8 HA THR 8 8.396 6.195 -6.804 54 HB THR 8 HB THR 8 10.963 5.613 -6.662 55 HG1 THR 8 HG1 THR 8 11.873 6.886 -4.919 56 1HG2 THR 8 1HG2 THR 8 9.799 7.665 -7.669 57 2HG2 THR 8 3HG2 THR 8 10.164 8.478 -6.147 58 3HG2 THR 8 2HG2 THR 8 11.475 7.878 -7.162 59 H ASP 9 H ASP 9 10.148 4.084 -7.291 60 HA ASP 9 HA ASP 9 10.378 1.750 -7.096 61 1HB ASP 9 HB2 ASP 9 9.844 2.634 -4.408 62 2HB ASP 9 HB1 ASP 9 8.982 1.125 -4.713 63 H HIS 10 H HIS 10 8.971 -0.193 -7.252 64 HA HIS 10 HA HIS 10 6.125 0.566 -7.786 65 1HB HIS 10 HB2 HIS 10 7.660 -1.612 -9.222 66 2HB HIS 10 HB1 HIS 10 6.099 -0.921 -9.664 67 HD1 HIS 10 HD1 HIS 10 9.769 0.025 -9.453 68 HD2 HIS 10 HD2 HIS 10 6.255 1.385 -11.238 69 HE1 HIS 10 HE1 HIS 10 10.442 1.890 -11.030 70 H GLN 11 H GLN 11 8.339 -1.725 -6.352 71 HA GLN 11 HA GLN 11 6.202 -3.661 -5.761 72 1HB GLN 11 HB2 GLN 11 9.124 -3.602 -5.625 73 2HB GLN 11 HB1 GLN 11 8.398 -4.330 -4.190 74 1HG GLN 11 HG2 GLN 11 6.928 -5.345 -6.363 75 2HG GLN 11 HG1 GLN 11 8.618 -5.414 -6.868 76 1HE2 GLN 11 2HE2 GLN 11 7.574 -7.500 -3.468 77 2HE2 GLN 11 1HE2 GLN 11 6.754 -6.058 -3.831 78 H MET 12 H MET 12 6.578 -0.726 -4.634 79 HA MET 12 HA MET 12 6.704 -1.206 -1.751 80 1HB MET 12 HB2 MET 12 7.400 0.944 -2.978 81 2HB MET 12 HB1 MET 12 5.681 1.286 -3.122 82 1HG MET 12 HG2 MET 12 6.682 2.369 -1.118 83 2HG MET 12 HG1 MET 12 5.421 1.214 -0.692 84 1HE MET 12 HE2 MET 12 5.894 0.733 1.576 85 2HE MET 12 HE1 MET 12 5.717 -0.818 0.760 86 3HE MET 12 HE3 MET 12 6.963 -0.602 1.997 87 H ALA 13 H ALA 13 4.167 0.305 -3.742 88 HA ALA 13 HA ALA 13 2.086 -0.176 -1.835 89 1HB ALA 13 HB2 ALA 13 2.184 1.435 -3.907 90 2HB ALA 13 HB1 ALA 13 1.520 0.051 -4.776 91 3HB ALA 13 HB3 ALA 13 0.636 0.746 -3.417 92 NH1 ARG 14 NH2 ARG 14 4.358 -7.730 -7.970 93 NH2 ARG 14 NH1 ARG 14 3.892 -9.650 -6.870 94 H ARG 14 H ARG 14 3.704 -2.357 -3.865 95 HA ARG 14 HA ARG 14 1.511 -4.092 -4.559 96 1HB ARG 14 HB2 ARG 14 3.944 -4.059 -5.485 97 2HB ARG 14 HB1 ARG 14 4.316 -5.082 -4.096 98 1HG ARG 14 HG2 ARG 14 1.892 -5.960 -5.445 99 2HG ARG 14 HG1 ARG 14 3.273 -5.938 -6.545 100 1HD ARG 14 HD2 ARG 14 3.907 -7.027 -3.890 101 2HD ARG 14 HD1 ARG 14 2.702 -7.969 -4.768 102 HE ARG 14 HE ARG 14 5.516 -7.775 -5.438 103 1HH1 ARG 14 1HH2 ARG 14 4.653 -6.775 -7.958 104 2HH1 ARG 14 2HH2 ARG 14 4.123 -8.170 -8.838 105 1HH2 ARG 14 1HH1 ARG 14 3.831 -10.165 -6.015 106 2HH2 ARG 14 2HH1 ARG 14 3.662 -10.092 -7.737 107 H LYS 15 H LYS 15 3.452 -3.693 -1.669 108 HA LYS 15 HA LYS 15 2.310 -6.174 -0.508 109 1HB LYS 15 HB2 LYS 15 3.856 -4.637 1.389 110 2HB LYS 15 HB1 LYS 15 4.192 -6.238 0.737 111 1HG LYS 15 HG2 LYS 15 5.207 -5.177 -1.275 112 2HG LYS 15 HG1 LYS 15 4.932 -3.592 -0.552 113 1HD LYS 15 HD2 LYS 15 6.243 -5.271 1.374 114 2HD LYS 15 HD1 LYS 15 7.146 -5.325 -0.139 115 1HE LYS 15 HE2 LYS 15 7.276 -2.895 -0.205 116 2HE LYS 15 HE1 LYS 15 6.247 -2.769 1.222 117 1HZ LYS 15 HZ1 LYS 15 7.983 -4.121 2.396 118 2HZ LYS 15 HZ3 LYS 15 8.989 -3.876 1.053 119 3HZ LYS 15 HZ2 LYS 15 8.454 -2.546 1.965 120 H CYS 16 H CYS 16 2.308 -2.657 0.004 121 HA CYS 16 HA CYS 16 0.682 -2.636 2.342 122 1HB CYS 16 HB2 CYS 16 1.873 -0.717 0.764 123 2HB CYS 16 HB1 CYS 16 0.162 -0.459 0.425 124 H ASP 17 H ASP 17 -0.254 -2.337 -1.098 125 HA ASP 17 HA ASP 17 -3.046 -2.208 -0.801 126 1HB ASP 17 HB2 ASP 17 -1.734 -2.114 -2.971 127 2HB ASP 17 HB1 ASP 17 -1.609 -3.869 -2.898 128 H ASP 18 H ASP 18 -1.036 -5.150 -1.179 129 HA ASP 18 HA ASP 18 -3.081 -7.061 -0.826 130 1HB ASP 18 HB2 ASP 18 -0.135 -7.021 -0.393 131 2HB ASP 18 HB1 ASP 18 -1.030 -8.315 0.405 132 H CYS 19 H CYS 19 -1.320 -5.151 1.561 133 HA CYS 19 HA CYS 19 -2.009 -6.448 3.945 134 1HB CYS 19 HB2 CYS 19 -0.731 -4.164 3.439 135 2HB CYS 19 HB1 CYS 19 -2.308 -3.468 3.809 136 H CYS 20 H CYS 20 -3.936 -4.178 2.017 137 HA CYS 20 HA CYS 20 -6.249 -4.390 3.787 138 1HB CYS 20 HB2 CYS 20 -5.574 -2.963 1.260 139 2HB CYS 20 HB1 CYS 20 -7.283 -3.261 1.581 140 H GLY 21 H GLY 21 -5.175 -5.913 0.784 141 1HA GLY 21 HA2 GLY 21 -6.820 -8.190 1.113 142 2HA GLY 21 HA1 GLY 21 -7.682 -7.078 0.053 143 H GLY 22 H GLY 22 -6.182 -6.163 -1.780 144 1HA GLY 22 HA2 GLY 22 -3.919 -7.644 -2.658 145 2HA GLY 22 HA1 GLY 22 -5.358 -8.324 -3.415 146 H LYS 23 H LYS 23 -4.027 -7.449 -5.358 147 HA LYS 23 HA LYS 23 -3.731 -4.694 -5.886 148 1HB LYS 23 HB2 LYS 23 -4.467 -6.856 -7.881 149 2HB LYS 23 HB1 LYS 23 -3.708 -5.307 -8.253 150 1HG LYS 23 HG2 LYS 23 -1.679 -5.912 -7.225 151 2HG LYS 23 HG1 LYS 23 -2.432 -7.206 -6.294 152 1HD LYS 23 HD2 LYS 23 -2.298 -7.261 -9.314 153 2HD LYS 23 HD1 LYS 23 -1.026 -7.942 -8.301 154 1HE LYS 23 HE2 LYS 23 -2.470 -9.569 -7.375 155 2HE LYS 23 HE1 LYS 23 -3.916 -8.708 -7.900 156 1HZ LYS 23 HZ3 LYS 23 -2.536 -9.161 -10.205 157 2HZ LYS 23 HZ2 LYS 23 -2.307 -10.595 -9.323 158 3HZ LYS 23 HZ1 LYS 23 -3.879 -10.043 -9.659 159 H GLY 24 H GLY 24 -5.257 -3.124 -5.977 160 1HA GLY 24 HA2 GLY 24 -7.252 -2.147 -6.938 161 2HA GLY 24 HA1 GLY 24 -7.898 -3.772 -7.173 162 NH1 ARG 25 NH1 ARG 25 -11.345 -8.994 -3.082 163 NH2 ARG 25 NH2 ARG 25 -13.200 -7.760 -3.463 164 H ARG 25 H ARG 25 -6.454 -3.409 -4.121 165 HA ARG 25 HA ARG 25 -8.924 -2.441 -2.822 166 1HB ARG 25 HB2 ARG 25 -7.781 -5.212 -2.356 167 2HB ARG 25 HB1 ARG 25 -9.002 -4.457 -1.333 168 1HG ARG 25 HG2 ARG 25 -10.597 -4.402 -3.119 169 2HG ARG 25 HG1 ARG 25 -9.370 -4.830 -4.314 170 1HD ARG 25 HD2 ARG 25 -9.115 -7.041 -3.349 171 2HD ARG 25 HD1 ARG 25 -10.187 -6.626 -2.011 172 HE ARG 25 HE ARG 25 -11.369 -6.416 -4.706 173 1HH1 ARG 25 1HH1 ARG 25 -10.350 -9.087 -3.087 174 2HH1 ARG 25 2HH1 ARG 25 -11.916 -9.757 -2.777 175 1HH2 ARG 25 1HH2 ARG 25 -13.624 -6.904 -3.762 176 2HH2 ARG 25 2HH2 ARG 25 -13.770 -8.522 -3.158 177 H GLY 26 H GLY 26 -6.282 -1.350 -2.977 178 1HA GLY 26 HA2 GLY 26 -5.785 -0.572 -0.349 179 2HA GLY 26 HA1 GLY 26 -4.785 -1.973 -0.602 180 H LYS 27 H LYS 27 -4.407 1.124 -0.394 181 HA LYS 27 HA LYS 27 -2.157 1.215 -2.267 182 1HB LYS 27 HB2 LYS 27 -3.952 1.928 -3.758 183 2HB LYS 27 HB1 LYS 27 -4.519 3.099 -2.564 184 1HG LYS 27 HG2 LYS 27 -2.449 4.362 -2.744 185 2HG LYS 27 HG1 LYS 27 -1.756 3.142 -3.814 186 1HD LYS 27 HD2 LYS 27 -3.369 3.638 -5.540 187 2HD LYS 27 HD1 LYS 27 -4.275 4.696 -4.460 188 1HE LYS 27 HE2 LYS 27 -3.016 6.252 -5.647 189 2HE LYS 27 HE1 LYS 27 -1.972 5.964 -4.256 190 1HZ LYS 27 HZ3 LYS 27 -1.481 4.033 -6.259 191 2HZ LYS 27 HZ2 LYS 27 -1.357 5.590 -6.928 192 3HZ LYS 27 HZ1 LYS 27 -0.411 5.161 -5.582 193 H CYS 28 H CYS 28 -0.668 2.881 -1.677 194 HA CYS 28 HA CYS 28 -0.996 3.829 1.079 195 1HB CYS 28 HB2 CYS 28 1.240 4.104 -0.942 196 2HB CYS 28 HB1 CYS 28 1.308 4.787 0.683 197 OH TYR 29 OH TYR 29 -7.340 4.094 -3.259 198 H TYR 29 H TYR 29 -2.890 5.253 0.519 199 HA TYR 29 HA TYR 29 -2.625 7.494 -1.246 200 1HB TYR 29 HB2 TYR 29 -4.376 7.088 1.199 201 2HB TYR 29 HB1 TYR 29 -4.549 8.428 0.065 202 HD1 TYR 29 HD2 TYR 29 -4.272 7.390 -2.546 203 HD2 TYR 29 HD1 TYR 29 -6.017 5.473 0.880 204 HE1 TYR 29 HE2 TYR 29 -5.628 5.949 -4.042 205 HE2 TYR 29 HE1 TYR 29 -7.372 4.032 -0.617 206 HH TYR 29 HH TYR 29 -8.247 4.412 -3.237 207 H GLY 30 H GLY 30 -1.101 9.065 -0.978 208 1HA GLY 30 HA2 GLY 30 0.303 10.619 0.086 209 2HA GLY 30 HA1 GLY 30 -1.004 10.784 1.254 210 HA PRO 31 HA PRO 31 2.221 8.819 3.651 211 1HB PRO 31 HB2 PRO 31 1.770 10.216 5.971 212 2HB PRO 31 HB1 PRO 31 2.800 10.811 4.656 213 1HG PRO 31 HG2 PRO 31 0.043 11.659 5.413 214 2HG PRO 31 HG1 PRO 31 1.327 12.588 4.621 215 1HD PRO 31 HD2 PRO 31 -0.891 11.439 3.323 216 2HD PRO 31 HD1 PRO 31 0.586 12.021 2.531 217 H GLN 32 H GLN 32 -0.525 7.811 3.224 218 HA GLN 32 HA GLN 32 -0.790 6.343 5.774 219 1HB GLN 32 HB2 GLN 32 -2.724 8.344 4.772 220 2HB GLN 32 HB1 GLN 32 -3.428 6.803 5.263 221 1HG GLN 32 HG2 GLN 32 -2.930 7.125 7.463 222 2HG GLN 32 HG1 GLN 32 -1.381 7.889 7.101 223 1HE2 GLN 32 1HE2 GLN 32 -4.884 8.643 6.576 224 2HE2 GLN 32 2HE2 GLN 32 -4.740 10.277 7.011 225 H CYS 33 H CYS 33 -1.467 4.248 5.438 226 HA CYS 33 HA CYS 33 -1.960 3.476 2.607 227 1HB CYS 33 HB2 CYS 33 -0.103 2.436 4.091 228 2HB CYS 33 HB1 CYS 33 -1.423 1.565 4.873 229 H LEU 34 H LEU 34 -4.037 3.082 2.048 230 HA LEU 34 HA LEU 34 -5.887 2.091 4.181 231 1HB LEU 34 HB2 LEU 34 -6.578 3.885 1.833 232 2HB LEU 34 HB1 LEU 34 -7.688 3.342 3.093 233 HG LEU 34 HG LEU 34 -5.176 4.931 3.674 234 1HD1 LEU 34 1HD1 LEU 34 -7.415 5.885 2.331 235 2HD1 LEU 34 3HD1 LEU 34 -7.737 6.305 4.013 236 3HD1 LEU 34 2HD1 LEU 34 -6.259 6.866 3.232 237 1HD2 LEU 34 1HD2 LEU 34 -7.374 3.723 5.242 238 2HD2 LEU 34 3HD2 LEU 34 -5.732 4.136 5.737 239 3HD2 LEU 34 2HD2 LEU 34 -6.977 5.384 5.683 240 H CYS 35 H CYS 35 -8.062 1.524 2.533 241 HA CYS 35 HA CYS 35 -6.973 -0.746 0.921 242 1HB CYS 35 HB2 CYS 35 -9.792 -0.376 1.974 243 2HB CYS 35 HB1 CYS 35 -9.091 -1.845 1.295 244 NH1 ARG 36 NH1 ARG 36 -12.005 3.725 -5.129 245 NH2 ARG 36 NH2 ARG 36 -10.415 5.153 -5.866 246 H ARG 36 H ARG 36 -8.929 -1.324 -0.802 247 HA ARG 36 HA ARG 36 -9.930 1.121 -2.075 248 1HB ARG 36 HB2 ARG 36 -7.627 0.823 -2.977 249 2HB ARG 36 HB1 ARG 36 -8.092 -0.777 -3.557 250 1HG ARG 36 HG2 ARG 36 -8.245 1.058 -5.296 251 2HG ARG 36 HG1 ARG 36 -9.739 0.155 -5.046 252 1HD ARG 36 HD2 ARG 36 -10.752 1.906 -3.857 253 2HD ARG 36 HD1 ARG 36 -9.207 2.666 -3.476 254 HE ARG 36 HE ARG 36 -9.305 2.838 -6.219 255 1HH1 ARG 36 1HH1 ARG 36 -12.277 2.810 -4.832 256 2HH1 ARG 36 2HH1 ARG 36 -12.679 4.463 -5.156 257 1HH2 ARG 36 1HH2 ARG 36 -9.468 5.333 -6.133 258 2HH2 ARG 36 2HH2 ARG 36 -11.091 5.890 -5.896 Start of MODEL 4 Raw file had 258 H/Q atoms Start of MODEL 4 1 1H MET 1 H2 MET 1 -0.759 2.412 9.974 2 2H MET 1 H1 MET 1 -2.314 3.087 9.878 3 3H MET 1 H3 MET 1 -2.126 1.450 10.282 4 HA MET 1 HA MET 1 -2.828 1.588 8.011 5 1HB MET 1 HB2 MET 1 -1.601 2.864 6.376 6 2HB MET 1 HB1 MET 1 -1.936 3.943 7.730 7 1HG MET 1 HG2 MET 1 0.434 2.901 8.537 8 2HG MET 1 HG1 MET 1 0.651 2.838 6.788 9 1HE MET 1 HE2 MET 1 2.504 3.968 7.108 10 2HE MET 1 HE1 MET 1 2.400 5.504 6.252 11 3HE MET 1 HE3 MET 1 2.769 5.475 7.982 12 H CYS 2 H CYS 2 -1.432 0.578 6.088 13 HA CYS 2 HA CYS 2 0.391 -1.402 7.379 14 1HB CYS 2 HB2 CYS 2 -1.768 -2.030 5.998 15 2HB CYS 2 HB1 CYS 2 -0.721 -1.738 4.610 16 H MET 3 H MET 3 2.525 -1.085 7.007 17 HA MET 3 HA MET 3 4.509 -0.432 5.944 18 1HB MET 3 HB2 MET 3 3.129 -1.816 4.071 19 2HB MET 3 HB1 MET 3 3.209 -0.240 3.288 20 1HG MET 3 HG2 MET 3 5.126 -1.690 2.669 21 2HG MET 3 HG1 MET 3 5.632 -0.208 3.473 22 1HE MET 3 HE3 MET 3 7.648 -1.045 3.564 23 2HE MET 3 HE2 MET 3 8.280 -1.591 5.117 24 3HE MET 3 HE1 MET 3 8.021 -2.756 3.820 25 HA PRO 4 HA PRO 4 3.740 3.785 4.740 26 1HB PRO 4 HB2 PRO 4 6.344 4.633 4.817 27 2HB PRO 4 HB1 PRO 4 5.406 4.238 6.268 28 1HG PRO 4 HG2 PRO 4 7.570 2.680 4.938 29 2HG PRO 4 HG1 PRO 4 7.073 2.689 6.639 30 1HD PRO 4 HD2 PRO 4 6.413 0.705 4.755 31 2HD PRO 4 HD1 PRO 4 5.643 0.941 6.333 32 H CYS 5 H CYS 5 3.066 3.547 2.480 33 HA CYS 5 HA CYS 5 4.713 3.080 0.261 34 1HB CYS 5 HB2 CYS 5 2.361 4.978 0.521 35 2HB CYS 5 HB1 CYS 5 3.081 4.502 -1.017 36 H PHE 6 H PHE 6 5.184 5.004 -1.411 37 HA PHE 6 HA PHE 6 6.660 6.771 -1.876 38 1HB PHE 6 HB2 PHE 6 4.996 7.761 0.424 39 2HB PHE 6 HB1 PHE 6 6.327 8.749 -0.181 40 HD1 PHE 6 HD2 PHE 6 6.409 9.213 -2.722 41 HD2 PHE 6 HD1 PHE 6 2.920 7.747 -0.691 42 HE1 PHE 6 HE2 PHE 6 4.991 9.964 -4.613 43 HE2 PHE 6 HE1 PHE 6 1.503 8.499 -2.582 44 HZ PHE 6 HZ PHE 6 2.540 9.607 -4.543 45 H THR 7 H THR 7 8.263 8.378 -0.455 46 HA THR 7 HA THR 7 10.267 8.403 0.812 47 HB THR 7 HB THR 7 8.685 6.365 2.409 48 HG1 THR 7 HG1 THR 7 7.693 8.162 2.860 49 1HG2 THR 7 1HG2 THR 7 11.410 7.537 2.743 50 2HG2 THR 7 3HG2 THR 7 10.420 7.339 4.188 51 3HG2 THR 7 2HG2 THR 7 10.812 5.939 3.190 52 H THR 8 H THR 8 9.525 6.171 -1.296 53 HA THR 8 HA THR 8 12.099 5.001 -1.462 54 HB THR 8 HB THR 8 11.899 3.552 0.310 55 HG1 THR 8 HG1 THR 8 12.014 2.077 -1.260 56 1HG2 THR 8 3HG2 THR 8 8.952 3.918 -0.123 57 2HG2 THR 8 2HG2 THR 8 9.522 2.549 0.831 58 3HG2 THR 8 1HG2 THR 8 9.908 4.194 1.334 59 H ASP 9 H ASP 9 11.961 2.925 -2.954 60 HA ASP 9 HA ASP 9 9.576 2.651 -4.583 61 1HB ASP 9 HB2 ASP 9 11.454 4.733 -5.262 62 2HB ASP 9 HB1 ASP 9 11.450 3.499 -6.523 63 H HIS 10 H HIS 10 10.324 0.469 -3.761 64 HA HIS 10 HA HIS 10 11.853 -0.867 -5.867 65 1HB HIS 10 HB2 HIS 10 12.913 -0.728 -3.032 66 2HB HIS 10 HB1 HIS 10 13.490 -1.870 -4.246 67 HD1 HIS 10 HD1 HIS 10 13.472 1.794 -3.396 68 HD2 HIS 10 HD2 HIS 10 15.108 -0.730 -6.283 69 HE1 HIS 10 HE1 HIS 10 15.168 3.173 -4.677 70 H GLN 11 H GLN 11 9.288 -1.367 -5.438 71 HA GLN 11 HA GLN 11 7.881 -3.235 -5.120 72 1HB GLN 11 HB2 GLN 11 10.455 -4.334 -4.963 73 2HB GLN 11 HB1 GLN 11 9.647 -4.875 -3.491 74 1HG GLN 11 HG2 GLN 11 7.730 -5.131 -5.539 75 2HG GLN 11 HG1 GLN 11 9.234 -5.756 -6.217 76 1HE2 GLN 11 2HE2 GLN 11 9.347 -8.583 -4.071 77 2HE2 GLN 11 1HE2 GLN 11 10.208 -7.639 -5.188 78 H MET 12 H MET 12 7.196 -1.334 -3.560 79 HA MET 12 HA MET 12 7.156 -2.462 -0.786 80 1HB MET 12 HB2 MET 12 8.500 -0.216 -1.360 81 2HB MET 12 HB1 MET 12 6.892 0.485 -1.186 82 1HG MET 12 HG2 MET 12 7.256 -1.366 0.953 83 2HG MET 12 HG1 MET 12 8.692 -0.344 0.881 84 1HE MET 12 HE2 MET 12 5.066 -0.709 0.810 85 2HE MET 12 HE1 MET 12 4.357 0.671 1.645 86 3HE MET 12 HE3 MET 12 4.796 0.796 -0.063 87 H ALA 13 H ALA 13 5.523 -0.037 -2.851 88 HA ALA 13 HA ALA 13 3.025 -0.222 -1.435 89 1HB ALA 13 HB1 ALA 13 3.889 0.919 -4.076 90 2HB ALA 13 HB3 ALA 13 2.172 0.795 -3.702 91 3HB ALA 13 HB2 ALA 13 3.232 1.750 -2.667 92 NH1 ARG 14 NH1 ARG 14 5.260 -6.302 -9.531 93 NH2 ARG 14 NH2 ARG 14 6.136 -8.018 -8.346 94 H ARG 14 H ARG 14 4.536 -2.394 -3.545 95 HA ARG 14 HA ARG 14 2.242 -3.410 -4.957 96 1HB ARG 14 HB2 ARG 14 5.038 -4.223 -4.516 97 2HB ARG 14 HB1 ARG 14 3.923 -5.574 -4.723 98 1HG ARG 14 HG2 ARG 14 3.156 -4.721 -6.838 99 2HG ARG 14 HG1 ARG 14 4.012 -3.197 -6.597 100 1HD ARG 14 HD2 ARG 14 5.456 -4.376 -8.023 101 2HD ARG 14 HD1 ARG 14 6.142 -4.690 -6.430 102 HE ARG 14 HE ARG 14 4.669 -6.859 -6.579 103 1HH1 ARG 14 1HH1 ARG 14 4.774 -5.430 -9.560 104 2HH1 ARG 14 2HH1 ARG 14 5.566 -6.733 -10.380 105 1HH2 ARG 14 1HH2 ARG 14 6.319 -8.458 -7.468 106 2HH2 ARG 14 2HH2 ARG 14 6.440 -8.450 -9.195 107 H LYS 15 H LYS 15 3.642 -4.090 -1.784 108 HA LYS 15 HA LYS 15 1.697 -6.266 -1.331 109 1HB LYS 15 HB2 LYS 15 2.924 -6.318 0.925 110 2HB LYS 15 HB1 LYS 15 3.857 -6.778 -0.495 111 1HG LYS 15 HG2 LYS 15 5.154 -4.886 -0.417 112 2HG LYS 15 HG1 LYS 15 3.844 -3.891 0.224 113 1HD LYS 15 HD2 LYS 15 4.828 -4.082 2.245 114 2HD LYS 15 HD1 LYS 15 4.333 -5.775 2.233 115 1HE LYS 15 HE2 LYS 15 6.424 -6.464 1.260 116 2HE LYS 15 HE1 LYS 15 6.901 -4.791 0.965 117 1HZ LYS 15 HZ2 LYS 15 6.288 -4.992 3.662 118 2HZ LYS 15 HZ1 LYS 15 7.249 -6.343 3.294 119 3HZ LYS 15 HZ3 LYS 15 7.822 -4.782 2.962 120 H CYS 16 H CYS 16 2.154 -2.895 -0.614 121 HA CYS 16 HA CYS 16 0.724 -2.540 1.769 122 1HB CYS 16 HB2 CYS 16 1.631 -0.888 -0.327 123 2HB CYS 16 HB1 CYS 16 -0.096 -0.559 -0.186 124 H ASP 17 H ASP 17 -0.722 -2.405 -1.515 125 HA ASP 17 HA ASP 17 -3.424 -2.368 -0.643 126 1HB ASP 17 HB2 ASP 17 -2.435 -2.053 -3.030 127 2HB ASP 17 HB1 ASP 17 -2.542 -3.809 -3.147 128 H ASP 18 H ASP 18 -1.444 -5.165 -1.690 129 HA ASP 18 HA ASP 18 -3.280 -7.218 -1.246 130 1HB ASP 18 HB2 ASP 18 -0.394 -6.993 -1.404 131 2HB ASP 18 HB1 ASP 18 -0.853 -8.190 -0.193 132 H CYS 19 H CYS 19 -1.642 -5.217 1.088 133 HA CYS 19 HA CYS 19 -1.995 -6.830 3.420 134 1HB CYS 19 HB2 CYS 19 -0.651 -4.643 3.131 135 2HB CYS 19 HB1 CYS 19 -2.179 -3.810 3.386 136 H CYS 20 H CYS 20 -4.008 -4.245 2.033 137 HA CYS 20 HA CYS 20 -6.168 -4.588 3.909 138 1HB CYS 20 HB2 CYS 20 -5.700 -3.085 1.391 139 2HB CYS 20 HB1 CYS 20 -7.385 -3.398 1.806 140 H GLY 21 H GLY 21 -5.378 -6.092 0.828 141 1HA GLY 21 HA2 GLY 21 -7.043 -8.335 1.280 142 2HA GLY 21 HA1 GLY 21 -7.946 -7.208 0.268 143 H GLY 22 H GLY 22 -6.619 -6.360 -1.672 144 1HA GLY 22 HA2 GLY 22 -4.383 -7.744 -2.704 145 2HA GLY 22 HA1 GLY 22 -5.828 -8.574 -3.279 146 H LYS 23 H LYS 23 -4.485 -7.573 -5.295 147 HA LYS 23 HA LYS 23 -4.560 -4.905 -6.032 148 1HB LYS 23 HB2 LYS 23 -5.283 -7.302 -7.747 149 2HB LYS 23 HB1 LYS 23 -4.917 -5.697 -8.379 150 1HG LYS 23 HG2 LYS 23 -2.725 -5.931 -6.960 151 2HG LYS 23 HG1 LYS 23 -3.083 -7.657 -7.027 152 1HD LYS 23 HD2 LYS 23 -3.136 -6.008 -9.544 153 2HD LYS 23 HD1 LYS 23 -1.602 -6.607 -8.909 154 1HE LYS 23 HE2 LYS 23 -4.025 -8.306 -9.582 155 2HE LYS 23 HE1 LYS 23 -2.542 -8.202 -10.533 156 1HZ LYS 23 HZ2 LYS 23 -1.409 -8.868 -8.343 157 2HZ LYS 23 HZ1 LYS 23 -2.953 -9.394 -7.868 158 3HZ LYS 23 HZ3 LYS 23 -2.212 -10.070 -9.236 159 H GLY 24 H GLY 24 -6.318 -3.684 -5.300 160 1HA GLY 24 HA2 GLY 24 -8.450 -2.866 -6.473 161 2HA GLY 24 HA1 GLY 24 -9.010 -4.528 -6.295 162 NH1 ARG 25 NH1 ARG 25 -11.861 -8.904 -1.186 163 NH2 ARG 25 NH2 ARG 25 -13.249 -7.813 -2.599 164 H ARG 25 H ARG 25 -7.139 -3.657 -3.627 165 HA ARG 25 HA ARG 25 -9.414 -2.483 -2.140 166 1HB ARG 25 HB2 ARG 25 -8.055 -4.826 -0.866 167 2HB ARG 25 HB1 ARG 25 -9.694 -4.220 -0.633 168 1HG ARG 25 HG2 ARG 25 -10.152 -4.969 -3.043 169 2HG ARG 25 HG1 ARG 25 -8.625 -5.846 -2.949 170 1HD ARG 25 HD2 ARG 25 -9.410 -7.272 -1.241 171 2HD ARG 25 HD1 ARG 25 -10.740 -6.191 -0.826 172 HE ARG 25 HE ARG 25 -10.867 -7.293 -3.545 173 1HH1 ARG 25 1HH1 ARG 25 -10.943 -9.057 -0.821 174 2HH1 ARG 25 2HH1 ARG 25 -12.634 -9.432 -0.835 175 1HH2 ARG 25 1HH2 ARG 25 -13.395 -7.129 -3.315 176 2HH2 ARG 25 2HH2 ARG 25 -14.022 -8.343 -2.249 177 H GLY 26 H GLY 26 -6.933 -1.343 -2.889 178 1HA GLY 26 HA2 GLY 26 -5.975 -0.456 -0.324 179 2HA GLY 26 HA1 GLY 26 -4.813 -1.462 -1.121 180 H LYS 27 H LYS 27 -4.635 1.395 -0.491 181 HA LYS 27 HA LYS 27 -3.685 2.329 -3.086 182 1HB LYS 27 HB2 LYS 27 -6.352 2.874 -2.484 183 2HB LYS 27 HB1 LYS 27 -5.504 4.350 -2.019 184 1HG LYS 27 HG2 LYS 27 -4.777 4.780 -4.173 185 2HG LYS 27 HG1 LYS 27 -4.798 3.076 -4.631 186 1HD LYS 27 HD2 LYS 27 -7.390 3.299 -4.265 187 2HD LYS 27 HD1 LYS 27 -7.078 5.022 -4.488 188 1HE LYS 27 HE2 LYS 27 -6.469 2.777 -6.424 189 2HE LYS 27 HE1 LYS 27 -7.581 4.126 -6.659 190 1HZ LYS 27 HZ3 LYS 27 -5.559 5.590 -6.350 191 2HZ LYS 27 HZ2 LYS 27 -4.626 4.184 -6.550 192 3HZ LYS 27 HZ1 LYS 27 -5.646 4.715 -7.801 193 H CYS 28 H CYS 28 -1.940 3.633 -2.688 194 HA CYS 28 HA CYS 28 -1.290 4.310 0.083 195 1HB CYS 28 HB2 CYS 28 0.153 5.035 -2.487 196 2HB CYS 28 HB1 CYS 28 0.807 5.165 -0.855 197 OH TYR 29 OH TYR 29 -8.526 7.356 -3.549 198 H TYR 29 H TYR 29 -3.119 5.843 0.479 199 HA TYR 29 HA TYR 29 -3.205 8.307 -1.113 200 1HB TYR 29 HB2 TYR 29 -4.697 7.210 1.243 201 2HB TYR 29 HB1 TYR 29 -4.716 8.953 0.982 202 HD1 TYR 29 HD2 TYR 29 -4.948 9.509 -1.723 203 HD2 TYR 29 HD1 TYR 29 -6.530 6.095 0.350 204 HE1 TYR 29 HE2 TYR 29 -6.666 9.232 -3.489 205 HE2 TYR 29 HE1 TYR 29 -8.249 5.819 -1.416 206 HH TYR 29 HH TYR 29 -8.341 6.540 -4.018 207 H GLY 30 H GLY 30 -1.624 9.826 -0.809 208 1HA GLY 30 HA2 GLY 30 -0.038 11.164 0.300 209 2HA GLY 30 HA1 GLY 30 -1.115 11.055 1.689 210 HA PRO 31 HA PRO 31 2.278 8.540 3.074 211 1HB PRO 31 HB2 PRO 31 2.225 9.392 5.685 212 2HB PRO 31 HB1 PRO 31 3.063 10.263 4.388 213 1HG PRO 31 HG2 PRO 31 0.478 10.915 5.727 214 2HG PRO 31 HG1 PRO 31 1.657 12.000 4.969 215 1HD PRO 31 HD2 PRO 31 -0.765 11.167 3.802 216 2HD PRO 31 HD1 PRO 31 0.601 11.896 2.939 217 H GLN 32 H GLN 32 -1.005 8.462 3.705 218 HA GLN 32 HA GLN 32 -0.800 6.307 5.740 219 1HB GLN 32 HB2 GLN 32 -3.200 7.785 4.623 220 2HB GLN 32 HB1 GLN 32 -3.276 6.539 5.869 221 1HG GLN 32 HG2 GLN 32 -1.905 7.881 7.365 222 2HG GLN 32 HG1 GLN 32 -1.661 9.093 6.107 223 1HE2 GLN 32 2HE2 GLN 32 -5.034 9.187 8.342 224 2HE2 GLN 32 1HE2 GLN 32 -3.801 8.056 8.632 225 H CYS 33 H CYS 33 -0.662 4.267 4.978 226 HA CYS 33 HA CYS 33 -1.664 3.635 2.265 227 1HB CYS 33 HB2 CYS 33 0.562 2.800 2.872 228 2HB CYS 33 HB1 CYS 33 -0.111 1.977 4.279 229 H LEU 34 H LEU 34 -3.854 3.248 2.281 230 HA LEU 34 HA LEU 34 -4.868 1.392 4.395 231 1HB LEU 34 HB2 LEU 34 -6.499 3.532 3.011 232 2HB LEU 34 HB1 LEU 34 -6.954 2.574 4.421 233 HG LEU 34 HG LEU 34 -4.450 4.194 4.594 234 1HD1 LEU 34 2HD1 LEU 34 -7.007 5.331 3.921 235 2HD1 LEU 34 1HD1 LEU 34 -6.579 5.802 5.566 236 3HD1 LEU 34 3HD1 LEU 34 -5.482 6.160 4.232 237 1HD2 LEU 34 1HD2 LEU 34 -6.637 3.214 6.421 238 2HD2 LEU 34 3HD2 LEU 34 -4.899 2.938 6.530 239 3HD2 LEU 34 2HD2 LEU 34 -5.568 4.521 6.932 240 H CYS 35 H CYS 35 -7.419 1.045 3.246 241 HA CYS 35 HA CYS 35 -6.742 -0.859 1.117 242 1HB CYS 35 HB2 CYS 35 -9.510 -0.144 2.115 243 2HB CYS 35 HB1 CYS 35 -8.970 -1.660 1.387 244 NH1 ARG 36 NH1 ARG 36 -13.325 1.686 -4.335 245 NH2 ARG 36 NH2 ARG 36 -13.050 2.631 -6.370 246 H ARG 36 H ARG 36 -8.897 -0.788 -0.563 247 HA ARG 36 HA ARG 36 -8.257 1.393 -2.317 248 1HB ARG 36 HB2 ARG 36 -9.037 -0.723 -3.229 249 2HB ARG 36 HB1 ARG 36 -10.558 -0.578 -2.350 250 1HG ARG 36 HG2 ARG 36 -10.916 1.618 -3.607 251 2HG ARG 36 HG1 ARG 36 -9.570 1.133 -4.640 252 1HD ARG 36 HD2 ARG 36 -10.739 -0.903 -5.286 253 2HD ARG 36 HD1 ARG 36 -12.050 -0.545 -4.163 254 HE ARG 36 HE ARG 36 -11.825 0.509 -6.813 255 1HH1 ARG 36 1HH1 ARG 36 -13.123 0.953 -3.685 256 2HH1 ARG 36 2HH1 ARG 36 -13.941 2.430 -4.073 257 1HH2 ARG 36 1HH2 ARG 36 -12.637 2.622 -7.281 258 2HH2 ARG 36 2HH2 ARG 36 -13.665 3.375 -6.108 Start of MODEL 5 Raw file had 258 H/Q atoms Start of MODEL 5 1 1H MET 1 H2 MET 1 -4.888 1.473 9.553 2 2H MET 1 H1 MET 1 -5.881 2.530 8.668 3 3H MET 1 H3 MET 1 -6.005 0.857 8.430 4 HA MET 1 HA MET 1 -4.792 1.624 6.598 5 1HB MET 1 HB2 MET 1 -2.613 2.967 7.195 6 2HB MET 1 HB1 MET 1 -4.160 3.811 7.136 7 1HG MET 1 HG2 MET 1 -3.125 4.491 9.180 8 2HG MET 1 HG1 MET 1 -4.369 3.327 9.634 9 1HE MET 1 HE1 MET 1 -3.131 3.308 11.901 10 2HE MET 1 HE3 MET 1 -1.489 2.707 12.176 11 3HE MET 1 HE2 MET 1 -1.742 4.254 11.371 12 H CYS 2 H CYS 2 -2.867 0.556 5.804 13 HA CYS 2 HA CYS 2 -1.611 -1.270 7.814 14 1HB CYS 2 HB2 CYS 2 -3.236 -2.233 6.013 15 2HB CYS 2 HB1 CYS 2 -1.892 -1.972 4.903 16 H MET 3 H MET 3 0.514 -0.790 8.052 17 HA MET 3 HA MET 3 2.687 -0.064 7.548 18 1HB MET 3 HB2 MET 3 2.063 -1.955 5.707 19 2HB MET 3 HB1 MET 3 2.314 -0.572 4.645 20 1HG MET 3 HG2 MET 3 4.393 -1.895 5.005 21 2HG MET 3 HG1 MET 3 4.545 -0.220 5.526 22 1HE MET 3 HE2 MET 3 4.353 -3.857 6.295 23 2HE MET 3 HE1 MET 3 6.018 -3.288 6.388 24 3HE MET 3 HE3 MET 3 5.232 -3.973 7.818 25 HA PRO 4 HA PRO 4 2.141 3.786 5.450 26 1HB PRO 4 HB2 PRO 4 4.616 4.841 5.984 27 2HB PRO 4 HB1 PRO 4 3.347 4.663 7.208 28 1HG PRO 4 HG2 PRO 4 5.825 3.060 6.809 29 2HG PRO 4 HG1 PRO 4 4.903 3.353 8.293 30 1HD PRO 4 HD2 PRO 4 4.817 1.000 6.750 31 2HD PRO 4 HD1 PRO 4 3.654 1.460 8.006 32 H CYS 5 H CYS 5 4.196 5.303 4.232 33 HA CYS 5 HA CYS 5 5.354 3.613 2.128 34 1HB CYS 5 HB2 CYS 5 2.969 5.230 1.769 35 2HB CYS 5 HB1 CYS 5 4.264 5.756 0.694 36 H PHE 6 H PHE 6 7.335 4.395 1.538 37 HA PHE 6 HA PHE 6 8.056 7.113 2.542 38 1HB PHE 6 HB2 PHE 6 9.780 4.706 1.889 39 2HB PHE 6 HB1 PHE 6 10.413 6.280 2.371 40 HD1 PHE 6 HD2 PHE 6 10.051 7.148 4.644 41 HD2 PHE 6 HD1 PHE 6 8.633 3.265 3.478 42 HE1 PHE 6 HE2 PHE 6 9.700 6.563 7.027 43 HE2 PHE 6 HE1 PHE 6 8.280 2.679 5.862 44 HZ PHE 6 HZ PHE 6 8.813 4.329 7.637 45 H THR 7 H THR 7 7.198 8.188 0.668 46 HA THR 7 HA THR 7 7.162 8.869 -1.616 47 HB THR 7 HB THR 7 10.153 8.734 -1.316 48 HG1 THR 7 HG1 THR 7 8.280 10.145 0.179 49 1HG2 THR 7 2HG2 THR 7 8.281 9.998 -3.076 50 2HG2 THR 7 1HG2 THR 7 9.132 11.249 -2.171 51 3HG2 THR 7 3HG2 THR 7 10.042 10.073 -3.119 52 H THR 8 H THR 8 9.884 8.094 -3.114 53 HA THR 8 HA THR 8 10.329 6.555 -4.824 54 HB THR 8 HB THR 8 10.030 4.105 -3.961 55 HG1 THR 8 HG1 THR 8 10.133 4.495 -1.482 56 1HG2 THR 8 2HG2 THR 8 12.043 5.964 -3.766 57 2HG2 THR 8 1HG2 THR 8 11.826 5.482 -2.083 58 3HG2 THR 8 3HG2 THR 8 12.195 4.267 -3.308 59 H ASP 9 H ASP 9 7.946 4.341 -3.538 60 HA ASP 9 HA ASP 9 5.825 3.717 -4.347 61 1HB ASP 9 HB2 ASP 9 6.003 6.497 -4.952 62 2HB ASP 9 HB1 ASP 9 5.346 5.677 -6.368 63 H HIS 10 H HIS 10 7.319 2.039 -5.332 64 HA HIS 10 HA HIS 10 7.003 2.109 -8.292 65 1HB HIS 10 HB2 HIS 10 9.537 1.809 -6.729 66 2HB HIS 10 HB1 HIS 10 9.351 0.857 -8.202 67 HD1 HIS 10 HD1 HIS 10 9.985 4.291 -6.982 68 HD2 HIS 10 HD2 HIS 10 8.974 2.481 -10.599 69 HE1 HIS 10 HE1 HIS 10 10.398 6.017 -8.787 70 H GLN 11 H GLN 11 8.147 0.036 -5.599 71 HA GLN 11 HA GLN 11 6.237 -2.050 -6.494 72 1HB GLN 11 HB2 GLN 11 8.864 -2.194 -7.291 73 2HB GLN 11 HB1 GLN 11 8.892 -3.119 -5.790 74 1HG GLN 11 HG2 GLN 11 6.643 -4.132 -6.867 75 2HG GLN 11 HG1 GLN 11 7.498 -3.709 -8.351 76 1HE2 GLN 11 2HE2 GLN 11 9.260 -6.472 -5.850 77 2HE2 GLN 11 1HE2 GLN 11 8.275 -5.264 -5.177 78 H MET 12 H MET 12 7.010 -0.166 -4.091 79 HA MET 12 HA MET 12 7.382 -2.152 -1.945 80 1HB MET 12 HB2 MET 12 8.219 0.386 -2.131 81 2HB MET 12 HB1 MET 12 6.663 0.684 -1.358 82 1HG MET 12 HG2 MET 12 8.725 -1.285 -0.329 83 2HG MET 12 HG1 MET 12 8.524 0.355 0.286 84 1HE MET 12 HE3 MET 12 6.250 1.308 0.904 85 2HE MET 12 HE2 MET 12 5.187 0.455 -0.212 86 3HE MET 12 HE1 MET 12 4.869 0.391 1.520 87 H ALA 13 H ALA 13 4.931 0.292 -2.814 88 HA ALA 13 HA ALA 13 2.983 -0.505 -0.901 89 1HB ALA 13 HB1 ALA 13 3.038 1.126 -3.356 90 2HB ALA 13 HB3 ALA 13 1.470 0.396 -3.006 91 3HB ALA 13 HB2 ALA 13 2.243 1.440 -1.813 92 NH1 ARG 14 NH1 ARG 14 4.032 -1.196 -6.464 93 NH2 ARG 14 NH2 ARG 14 2.664 -0.760 -8.210 94 H ARG 14 H ARG 14 4.110 -2.152 -3.669 95 HA ARG 14 HA ARG 14 1.901 -3.481 -4.716 96 1HB ARG 14 HB2 ARG 14 4.669 -3.837 -4.805 97 2HB ARG 14 HB1 ARG 14 4.065 -5.357 -4.146 98 1HG ARG 14 HG2 ARG 14 3.702 -5.894 -6.327 99 2HG ARG 14 HG1 ARG 14 2.259 -4.896 -6.147 100 1HD ARG 14 HD2 ARG 14 4.783 -3.456 -6.775 101 2HD ARG 14 HD1 ARG 14 4.107 -4.451 -8.066 102 HE ARG 14 HE ARG 14 1.942 -3.131 -7.651 103 1HH1 ARG 14 1HH1 ARG 14 4.431 -1.845 -5.817 104 2HH1 ARG 14 2HH1 ARG 14 4.282 -0.228 -6.421 105 1HH2 ARG 14 1HH2 ARG 14 2.014 -1.075 -8.901 106 2HH2 ARG 14 2HH2 ARG 14 2.912 0.208 -8.161 107 H LYS 15 H LYS 15 3.459 -3.971 -1.588 108 HA LYS 15 HA LYS 15 1.754 -6.294 -0.998 109 1HB LYS 15 HB2 LYS 15 2.950 -6.098 1.252 110 2HB LYS 15 HB1 LYS 15 3.962 -6.479 -0.135 111 1HG LYS 15 HG2 LYS 15 5.144 -4.576 0.119 112 2HG LYS 15 HG1 LYS 15 3.674 -3.606 0.209 113 1HD LYS 15 HD2 LYS 15 3.598 -3.671 2.503 114 2HD LYS 15 HD1 LYS 15 4.321 -5.278 2.583 115 1HE LYS 15 HE2 LYS 15 6.250 -3.503 1.448 116 2HE LYS 15 HE1 LYS 15 5.611 -2.752 2.911 117 1HZ LYS 15 HZ1 LYS 15 6.343 -5.598 2.944 118 2HZ LYS 15 HZ3 LYS 15 7.564 -4.427 3.066 119 3HZ LYS 15 HZ2 LYS 15 6.319 -4.477 4.220 120 H CYS 16 H CYS 16 2.012 -2.869 -0.123 121 HA CYS 16 HA CYS 16 0.316 -2.726 2.092 122 1HB CYS 16 HB2 CYS 16 1.389 -0.896 0.258 123 2HB CYS 16 HB1 CYS 16 -0.354 -0.649 0.166 124 H ASP 17 H ASP 17 -0.617 -2.807 -1.342 125 HA ASP 17 HA ASP 17 -3.439 -2.678 -0.959 126 1HB ASP 17 HB2 ASP 17 -2.016 -2.580 -3.141 127 2HB ASP 17 HB1 ASP 17 -2.140 -4.338 -3.119 128 H ASP 18 H ASP 18 -1.266 -5.488 -1.302 129 HA ASP 18 HA ASP 18 -3.152 -7.555 -1.089 130 1HB ASP 18 HB2 ASP 18 -0.304 -7.284 -0.897 131 2HB ASP 18 HB1 ASP 18 -0.859 -8.342 0.400 132 H CYS 19 H CYS 19 -1.788 -5.530 1.459 133 HA CYS 19 HA CYS 19 -2.595 -7.093 3.698 134 1HB CYS 19 HB2 CYS 19 -1.124 -5.026 3.738 135 2HB CYS 19 HB1 CYS 19 -2.590 -4.066 3.572 136 H CYS 20 H CYS 20 -4.259 -4.331 2.174 137 HA CYS 20 HA CYS 20 -6.657 -4.483 3.659 138 1HB CYS 20 HB2 CYS 20 -6.122 -3.598 0.815 139 2HB CYS 20 HB1 CYS 20 -7.710 -3.459 1.560 140 H GLY 21 H GLY 21 -5.452 -6.587 1.183 141 1HA GLY 21 HA2 GLY 21 -7.079 -8.749 1.618 142 2HA GLY 21 HA1 GLY 21 -8.063 -7.746 0.549 143 H GLY 22 H GLY 22 -6.475 -6.776 -1.317 144 1HA GLY 22 HA2 GLY 22 -4.351 -7.718 -2.520 145 2HA GLY 22 HA1 GLY 22 -5.324 -9.183 -2.582 146 H LYS 23 H LYS 23 -4.756 -8.514 -5.001 147 HA LYS 23 HA LYS 23 -5.711 -7.980 -7.070 148 1HB LYS 23 HB2 LYS 23 -7.790 -8.904 -6.028 149 2HB LYS 23 HB1 LYS 23 -8.186 -7.282 -5.465 150 1HG LYS 23 HG2 LYS 23 -9.309 -7.195 -7.462 151 2HG LYS 23 HG1 LYS 23 -7.715 -6.736 -8.064 152 1HD LYS 23 HD2 LYS 23 -7.320 -9.288 -8.338 153 2HD LYS 23 HD1 LYS 23 -9.073 -9.424 -8.204 154 1HE LYS 23 HE2 LYS 23 -9.239 -8.888 -10.382 155 2HE LYS 23 HE1 LYS 23 -8.575 -7.297 -10.005 156 1HZ LYS 23 HZ3 LYS 23 -6.355 -8.728 -10.018 157 2HZ LYS 23 HZ2 LYS 23 -7.264 -9.644 -11.123 158 3HZ LYS 23 HZ1 LYS 23 -6.977 -7.996 -11.416 159 H GLY 24 H GLY 24 -7.602 -5.566 -5.252 160 1HA GLY 24 HA2 GLY 24 -5.695 -3.436 -5.817 161 2HA GLY 24 HA1 GLY 24 -7.099 -3.397 -6.878 162 NH1 ARG 25 NH1 ARG 25 -11.170 -7.706 -2.712 163 NH2 ARG 25 NH2 ARG 25 -10.611 -9.189 -1.099 164 H ARG 25 H ARG 25 -6.828 -4.176 -3.384 165 HA ARG 25 HA ARG 25 -8.781 -1.958 -2.914 166 1HB ARG 25 HB2 ARG 25 -9.390 -3.432 -0.845 167 2HB ARG 25 HB1 ARG 25 -10.020 -3.883 -2.424 168 1HG ARG 25 HG2 ARG 25 -8.257 -5.524 -2.724 169 2HG ARG 25 HG1 ARG 25 -7.476 -5.008 -1.228 170 1HD ARG 25 HD2 ARG 25 -8.941 -6.161 0.079 171 2HD ARG 25 HD1 ARG 25 -10.320 -5.750 -0.941 172 HE ARG 25 HE ARG 25 -8.373 -7.841 -1.810 173 1HH1 ARG 25 1HH1 ARG 25 -10.964 -6.884 -3.241 174 2HH1 ARG 25 2HH1 ARG 25 -12.013 -8.216 -2.888 175 1HH2 ARG 25 1HH2 ARG 25 -9.976 -9.502 -0.393 176 2HH2 ARG 25 2HH2 ARG 25 -11.453 -9.699 -1.276 177 H GLY 26 H GLY 26 -5.923 -1.661 -2.813 178 1HA GLY 26 HA2 GLY 26 -5.659 -0.380 -0.286 179 2HA GLY 26 HA1 GLY 26 -4.794 -1.887 -0.238 180 H LYS 27 H LYS 27 -4.192 1.200 -0.505 181 HA LYS 27 HA LYS 27 -1.810 0.793 -2.193 182 1HB LYS 27 HB2 LYS 27 -4.134 2.011 -3.249 183 2HB LYS 27 HB1 LYS 27 -2.991 3.317 -2.937 184 1HG LYS 27 HG2 LYS 27 -1.712 2.696 -4.681 185 2HG LYS 27 HG1 LYS 27 -1.626 1.038 -4.087 186 1HD LYS 27 HD2 LYS 27 -2.889 0.477 -5.875 187 2HD LYS 27 HD1 LYS 27 -4.231 1.249 -5.029 188 1HE LYS 27 HE2 LYS 27 -4.269 2.982 -6.476 189 2HE LYS 27 HE1 LYS 27 -2.521 3.194 -6.375 190 1HZ LYS 27 HZ1 LYS 27 -3.480 0.855 -7.822 191 2HZ LYS 27 HZ3 LYS 27 -3.733 2.359 -8.565 192 3HZ LYS 27 HZ2 LYS 27 -2.159 1.872 -8.151 193 H CYS 28 H CYS 28 -1.156 3.580 -2.336 194 HA CYS 28 HA CYS 28 -0.875 4.215 0.576 195 1HB CYS 28 HB2 CYS 28 1.095 4.282 -1.681 196 2HB CYS 28 HB1 CYS 28 1.272 5.431 -0.355 197 OH TYR 29 OH TYR 29 -6.676 6.451 -5.240 198 H TYR 29 H TYR 29 -2.639 5.770 0.604 199 HA TYR 29 HA TYR 29 -2.497 7.976 -1.376 200 1HB TYR 29 HB2 TYR 29 -4.568 6.927 0.502 201 2HB TYR 29 HB1 TYR 29 -4.622 8.645 0.108 202 HD1 TYR 29 HD2 TYR 29 -5.006 9.403 -2.197 203 HD2 TYR 29 HD1 TYR 29 -4.964 5.226 -1.197 204 HE1 TYR 29 HE2 TYR 29 -6.048 8.871 -4.383 205 HE2 TYR 29 HE1 TYR 29 -6.008 4.694 -3.384 206 HH TYR 29 HH TYR 29 -5.975 6.384 -5.894 207 H GLY 30 H GLY 30 -1.128 9.601 -0.809 208 1HA GLY 30 HA2 GLY 30 -0.316 11.401 0.468 209 2HA GLY 30 HA1 GLY 30 -1.483 10.976 1.714 210 HA PRO 31 HA PRO 31 2.207 9.247 3.466 211 1HB PRO 31 HB2 PRO 31 1.941 10.359 5.962 212 2HB PRO 31 HB1 PRO 31 2.664 11.208 4.584 213 1HG PRO 31 HG2 PRO 31 -0.024 11.577 5.819 214 2HG PRO 31 HG1 PRO 31 0.978 12.743 4.937 215 1HD PRO 31 HD2 PRO 31 -1.248 11.374 3.885 216 2HD PRO 31 HD1 PRO 31 -0.022 12.241 2.943 217 H GLN 32 H GLN 32 -0.509 7.959 3.397 218 HA GLN 32 HA GLN 32 -0.077 6.154 5.696 219 1HB GLN 32 HB2 GLN 32 -2.454 7.937 5.350 220 2HB GLN 32 HB1 GLN 32 -2.724 6.305 5.963 221 1HG GLN 32 HG2 GLN 32 -0.439 7.458 7.286 222 2HG GLN 32 HG1 GLN 32 -1.813 8.557 7.419 223 1HE2 GLN 32 2HE2 GLN 32 -3.792 6.241 9.335 224 2HE2 GLN 32 1HE2 GLN 32 -3.910 7.526 8.232 225 H CYS 33 H CYS 33 -1.216 4.099 5.406 226 HA CYS 33 HA CYS 33 -1.728 3.540 2.528 227 1HB CYS 33 HB2 CYS 33 -0.068 2.187 3.978 228 2HB CYS 33 HB1 CYS 33 -1.500 1.478 4.722 229 H LEU 34 H LEU 34 -3.814 3.362 1.878 230 HA LEU 34 HA LEU 34 -5.867 2.737 3.962 231 1HB LEU 34 HB2 LEU 34 -6.321 4.161 1.325 232 2HB LEU 34 HB1 LEU 34 -7.451 4.019 2.670 233 HG LEU 34 HG LEU 34 -4.792 5.475 2.752 234 1HD1 LEU 34 2HD1 LEU 34 -7.654 6.355 2.437 235 2HD1 LEU 34 1HD1 LEU 34 -6.472 7.425 3.190 236 3HD1 LEU 34 3HD1 LEU 34 -6.232 6.873 1.532 237 1HD2 LEU 34 3HD2 LEU 34 -5.504 4.399 4.904 238 2HD2 LEU 34 2HD2 LEU 34 -5.464 6.160 4.990 239 3HD2 LEU 34 1HD2 LEU 34 -7.005 5.321 4.819 240 H CYS 35 H CYS 35 -7.986 2.088 2.300 241 HA CYS 35 HA CYS 35 -6.956 -0.342 0.888 242 1HB CYS 35 HB2 CYS 35 -9.542 0.067 2.413 243 2HB CYS 35 HB1 CYS 35 -9.177 -1.362 1.446 244 NH1 ARG 36 NH1 ARG 36 -13.693 -0.840 1.960 245 NH2 ARG 36 NH2 ARG 36 -13.889 -2.848 0.938 246 H ARG 36 H ARG 36 -9.282 -1.085 -0.411 247 HA ARG 36 HA ARG 36 -10.297 -0.663 -2.496 248 1HB ARG 36 HB2 ARG 36 -11.119 1.370 -0.561 249 2HB ARG 36 HB1 ARG 36 -11.249 1.937 -2.226 250 1HG ARG 36 HG2 ARG 36 -13.013 0.593 -2.643 251 2HG ARG 36 HG1 ARG 36 -12.204 -0.805 -1.933 252 1HD ARG 36 HD2 ARG 36 -12.730 0.612 0.314 253 2HD ARG 36 HD1 ARG 36 -14.088 1.123 -0.689 254 HE ARG 36 HE ARG 36 -14.590 -1.351 -0.966 255 1HH1 ARG 36 1HH1 ARG 36 -13.679 0.158 1.910 256 2HH1 ARG 36 2HH1 ARG 36 -13.572 -1.300 2.839 257 1HH2 ARG 36 1HH2 ARG 36 -14.022 -3.388 0.107 258 2HH2 ARG 36 2HH2 ARG 36 -13.772 -3.307 1.819 Start of MODEL 6 Raw file had 258 H/Q atoms Start of MODEL 6 1 1H MET 1 H3 MET 1 -6.286 0.712 8.352 2 2H MET 1 H2 MET 1 -5.963 2.315 8.812 3 3H MET 1 H1 MET 1 -6.835 1.997 7.390 4 HA MET 1 HA MET 1 -5.009 1.699 6.177 5 1HB MET 1 HB2 MET 1 -2.989 2.790 7.089 6 2HB MET 1 HB1 MET 1 -4.434 3.740 7.437 7 1HG MET 1 HG2 MET 1 -4.188 1.936 9.587 8 2HG MET 1 HG1 MET 1 -2.558 2.540 9.289 9 1HE MET 1 HE2 MET 1 -3.395 2.873 11.751 10 2HE MET 1 HE1 MET 1 -3.797 4.493 12.314 11 3HE MET 1 HE3 MET 1 -5.084 3.359 11.882 12 H CYS 2 H CYS 2 -3.046 0.430 5.813 13 HA CYS 2 HA CYS 2 -2.639 -1.723 7.852 14 1HB CYS 2 HB2 CYS 2 -3.944 -2.214 5.562 15 2HB CYS 2 HB1 CYS 2 -2.294 -2.359 4.957 16 H MET 3 H MET 3 -0.783 -0.397 8.511 17 HA MET 3 HA MET 3 1.572 -0.292 8.588 18 1HB MET 3 HB2 MET 3 2.825 -1.634 7.233 19 2HB MET 3 HB1 MET 3 1.264 -2.311 6.795 20 1HG MET 3 HG2 MET 3 1.334 -0.275 5.036 21 2HG MET 3 HG1 MET 3 3.068 -0.539 5.223 22 1HE MET 3 HE1 MET 3 4.121 -2.817 5.261 23 2HE MET 3 HE3 MET 3 2.861 -3.821 5.992 24 3HE MET 3 HE2 MET 3 3.539 -4.253 4.425 25 HA PRO 4 HA PRO 4 2.170 3.467 6.463 26 1HB PRO 4 HB2 PRO 4 4.896 3.643 6.186 27 2HB PRO 4 HB1 PRO 4 4.057 3.805 7.739 28 1HG PRO 4 HG2 PRO 4 5.649 1.512 6.694 29 2HG PRO 4 HG1 PRO 4 5.354 2.003 8.371 30 1HD PRO 4 HD2 PRO 4 4.052 -0.110 7.022 31 2HD PRO 4 HD1 PRO 4 3.537 0.626 8.553 32 H CYS 5 H CYS 5 3.504 4.550 4.521 33 HA CYS 5 HA CYS 5 3.818 2.641 2.290 34 1HB CYS 5 HB2 CYS 5 1.632 4.502 2.613 35 2HB CYS 5 HB1 CYS 5 2.579 4.926 1.188 36 H PHE 6 H PHE 6 5.978 3.694 3.519 37 HA PHE 6 HA PHE 6 7.052 5.495 1.445 38 1HB PHE 6 HB2 PHE 6 6.953 6.232 4.384 39 2HB PHE 6 HB1 PHE 6 7.978 7.047 3.201 40 HD1 PHE 6 HD2 PHE 6 6.981 8.342 1.345 41 HD2 PHE 6 HD1 PHE 6 4.558 6.555 4.405 42 HE1 PHE 6 HE2 PHE 6 5.066 9.752 0.648 43 HE2 PHE 6 HE1 PHE 6 2.638 7.965 3.710 44 HZ PHE 6 HZ PHE 6 2.894 9.564 1.831 45 H THR 7 H THR 7 8.308 3.552 1.013 46 HA THR 7 HA THR 7 10.515 3.169 2.994 47 HB THR 7 HB THR 7 10.322 0.813 1.471 48 HG1 THR 7 HG1 THR 7 7.840 1.016 2.621 49 1HG2 THR 7 1HG2 THR 7 10.498 1.608 4.137 50 2HG2 THR 7 3HG2 THR 7 9.004 0.674 4.068 51 3HG2 THR 7 2HG2 THR 7 10.524 -0.052 3.543 52 H THR 8 H THR 8 9.997 1.842 -0.267 53 HA THR 8 HA THR 8 12.039 3.634 -1.399 54 HB THR 8 HB THR 8 13.475 1.939 -0.444 55 HG1 THR 8 HG1 THR 8 14.493 1.410 -2.266 56 1HG2 THR 8 2HG2 THR 8 11.288 0.279 -0.691 57 2HG2 THR 8 1HG2 THR 8 12.375 -0.340 -1.935 58 3HG2 THR 8 3HG2 THR 8 12.915 -0.248 -0.258 59 H ASP 9 H ASP 9 12.363 3.015 -3.810 60 HA ASP 9 HA ASP 9 9.688 2.521 -4.942 61 1HB ASP 9 HB2 ASP 9 12.068 3.938 -5.750 62 2HB ASP 9 HB1 ASP 9 11.585 2.807 -7.014 63 H HIS 10 H HIS 10 9.675 0.212 -4.274 64 HA HIS 10 HA HIS 10 10.765 -1.474 -6.429 65 1HB HIS 10 HB2 HIS 10 11.751 -1.532 -3.607 66 2HB HIS 10 HB1 HIS 10 11.542 -3.076 -4.436 67 HD1 HIS 10 HD1 HIS 10 14.387 -2.062 -3.752 68 HD2 HIS 10 HD2 HIS 10 12.494 -1.360 -7.400 69 HE1 HIS 10 HE1 HIS 10 16.223 -1.600 -5.435 70 H GLN 11 H GLN 11 8.192 -1.060 -6.296 71 HA GLN 11 HA GLN 11 6.134 -2.177 -6.140 72 1HB GLN 11 HB2 GLN 11 8.115 -4.242 -5.939 73 2HB GLN 11 HB1 GLN 11 6.823 -4.589 -4.789 74 1HG GLN 11 HG2 GLN 11 6.401 -5.542 -7.074 75 2HG GLN 11 HG1 GLN 11 5.147 -4.422 -6.540 76 1HE2 GLN 11 2HE2 GLN 11 7.833 -2.745 -9.156 77 2HE2 GLN 11 1HE2 GLN 11 8.406 -3.618 -7.817 78 H MET 12 H MET 12 6.973 -0.401 -4.092 79 HA MET 12 HA MET 12 6.695 -1.428 -1.448 80 1HB MET 12 HB2 MET 12 7.282 1.000 -2.415 81 2HB MET 12 HB1 MET 12 5.572 1.261 -2.084 82 1HG MET 12 HG2 MET 12 6.925 -0.143 0.094 83 2HG MET 12 HG1 MET 12 7.617 1.449 -0.217 84 1HE MET 12 HE3 MET 12 5.158 -0.764 0.814 85 2HE MET 12 HE2 MET 12 4.717 0.127 2.268 86 3HE MET 12 HE1 MET 12 3.580 0.026 0.927 87 H ALA 13 H ALA 13 4.274 0.047 -3.606 88 HA ALA 13 HA ALA 13 2.045 -0.346 -1.873 89 1HB ALA 13 HB1 ALA 13 2.408 0.168 -4.789 90 2HB ALA 13 HB3 ALA 13 0.832 -0.415 -4.254 91 3HB ALA 13 HB2 ALA 13 1.489 1.081 -3.593 92 NH1 ARG 14 NH2 ARG 14 6.436 -8.008 -7.739 93 NH2 ARG 14 NH1 ARG 14 6.351 -9.582 -6.115 94 H ARG 14 H ARG 14 3.927 -2.631 -3.552 95 HA ARG 14 HA ARG 14 1.952 -4.581 -4.233 96 1HB ARG 14 HB2 ARG 14 4.660 -4.422 -4.524 97 2HB ARG 14 HB1 ARG 14 4.539 -5.597 -3.215 98 1HG ARG 14 HG2 ARG 14 2.631 -6.591 -4.815 99 2HG ARG 14 HG1 ARG 14 3.628 -5.813 -6.044 100 1HD ARG 14 HD2 ARG 14 5.596 -7.000 -4.709 101 2HD ARG 14 HD1 ARG 14 4.297 -8.091 -4.224 102 HE ARG 14 HE ARG 14 3.890 -8.133 -6.853 103 1HH1 ARG 14 1HH2 ARG 14 6.034 -7.215 -8.197 104 2HH1 ARG 14 2HH2 ARG 14 7.304 -8.385 -8.061 105 1HH2 ARG 14 1HH1 ARG 14 5.885 -9.994 -5.331 106 2HH2 ARG 14 2HH1 ARG 14 7.218 -9.964 -6.438 107 H LYS 15 H LYS 15 3.306 -3.600 -1.187 108 HA LYS 15 HA LYS 15 2.010 -5.933 0.141 109 1HB LYS 15 HB2 LYS 15 3.403 -4.751 2.142 110 2HB LYS 15 HB1 LYS 15 4.099 -5.980 1.089 111 1HG LYS 15 HG2 LYS 15 4.919 -4.158 -0.416 112 2HG LYS 15 HG1 LYS 15 4.321 -2.975 0.748 113 1HD LYS 15 HD2 LYS 15 6.121 -5.150 1.741 114 2HD LYS 15 HD1 LYS 15 6.840 -3.816 0.836 115 1HE LYS 15 HE2 LYS 15 6.021 -2.194 2.392 116 2HE LYS 15 HE1 LYS 15 4.961 -3.372 3.165 117 1HZ LYS 15 HZ3 LYS 15 7.708 -4.186 3.138 118 2HZ LYS 15 HZ2 LYS 15 7.470 -2.727 3.973 119 3HZ LYS 15 HZ1 LYS 15 6.611 -4.121 4.430 120 H CYS 16 H CYS 16 1.675 -2.598 -0.460 121 HA CYS 16 HA CYS 16 0.119 -2.050 1.985 122 1HB CYS 16 HB2 CYS 16 1.365 -0.178 1.197 123 2HB CYS 16 HB1 CYS 16 0.849 -0.437 -0.465 124 H ASP 17 H ASP 17 -0.372 -3.153 -1.241 125 HA ASP 17 HA ASP 17 -3.256 -2.522 -1.265 126 1HB ASP 17 HB2 ASP 17 -1.675 -2.556 -3.317 127 2HB ASP 17 HB1 ASP 17 -1.769 -4.310 -3.204 128 H ASP 18 H ASP 18 -1.169 -5.426 -1.297 129 HA ASP 18 HA ASP 18 -3.266 -7.339 -1.006 130 1HB ASP 18 HB2 ASP 18 -0.315 -7.314 -0.582 131 2HB ASP 18 HB1 ASP 18 -1.223 -8.616 0.187 132 H CYS 19 H CYS 19 -1.501 -5.400 1.356 133 HA CYS 19 HA CYS 19 -2.235 -6.749 3.732 134 1HB CYS 19 HB2 CYS 19 -0.829 -4.515 3.224 135 2HB CYS 19 HB1 CYS 19 -2.343 -3.768 3.717 136 H CYS 20 H CYS 20 -4.027 -4.573 1.647 137 HA CYS 20 HA CYS 20 -6.301 -4.250 3.420 138 1HB CYS 20 HB2 CYS 20 -6.036 -3.863 0.422 139 2HB CYS 20 HB1 CYS 20 -7.409 -3.330 1.391 140 H GLY 21 H GLY 21 -5.380 -6.557 0.931 141 1HA GLY 21 HA2 GLY 21 -6.866 -8.713 1.740 142 2HA GLY 21 HA1 GLY 21 -8.036 -7.779 0.806 143 H GLY 22 H GLY 22 -6.335 -6.755 -1.190 144 1HA GLY 22 HA2 GLY 22 -4.609 -8.613 -2.426 145 2HA GLY 22 HA1 GLY 22 -6.234 -8.939 -3.023 146 H LYS 23 H LYS 23 -4.204 -8.018 -4.747 147 HA LYS 23 HA LYS 23 -4.020 -5.242 -5.145 148 1HB LYS 23 HB2 LYS 23 -3.703 -5.805 -7.576 149 2HB LYS 23 HB1 LYS 23 -2.699 -6.765 -6.491 150 1HG LYS 23 HG2 LYS 23 -4.555 -8.523 -6.552 151 2HG LYS 23 HG1 LYS 23 -5.238 -7.610 -7.898 152 1HD LYS 23 HD2 LYS 23 -2.344 -8.152 -8.122 153 2HD LYS 23 HD1 LYS 23 -3.369 -9.586 -8.184 154 1HE LYS 23 HE2 LYS 23 -4.726 -7.787 -9.793 155 2HE LYS 23 HE1 LYS 23 -3.035 -7.446 -10.161 156 1HZ LYS 23 HZ3 LYS 23 -4.183 -10.181 -10.133 157 2HZ LYS 23 HZ2 LYS 23 -4.070 -9.229 -11.536 158 3HZ LYS 23 HZ1 LYS 23 -2.662 -9.707 -10.714 159 H GLY 24 H GLY 24 -5.748 -3.874 -5.142 160 1HA GLY 24 HA2 GLY 24 -7.538 -3.249 -6.963 161 2HA GLY 24 HA1 GLY 24 -8.269 -4.770 -6.448 162 NH1 ARG 25 NH1 ARG 25 -10.301 -8.877 -1.498 163 NH2 ARG 25 NH2 ARG 25 -11.547 -8.035 0.189 164 H ARG 25 H ARG 25 -6.934 -3.788 -3.685 165 HA ARG 25 HA ARG 25 -8.980 -1.772 -2.984 166 1HB ARG 25 HB2 ARG 25 -9.154 -3.495 -0.821 167 2HB ARG 25 HB1 ARG 25 -10.354 -3.341 -2.101 168 1HG ARG 25 HG2 ARG 25 -9.695 -5.288 -3.147 169 2HG ARG 25 HG1 ARG 25 -8.018 -5.123 -2.629 170 1HD ARG 25 HD2 ARG 25 -8.535 -6.727 -1.109 171 2HD ARG 25 HD1 ARG 25 -9.322 -5.418 -0.226 172 HE ARG 25 HE ARG 25 -11.353 -6.178 -1.810 173 1HH1 ARG 25 1HH1 ARG 25 -9.751 -8.738 -2.320 174 2HH1 ARG 25 2HH1 ARG 25 -10.451 -9.800 -1.146 175 1HH2 ARG 25 1HH2 ARG 25 -11.950 -7.251 0.660 176 2HH2 ARG 25 2HH2 ARG 25 -11.694 -8.959 0.540 177 H GLY 26 H GLY 26 -6.149 -1.519 -3.155 178 1HA GLY 26 HA2 GLY 26 -5.589 -0.349 -0.623 179 2HA GLY 26 HA1 GLY 26 -4.763 -1.874 -0.723 180 H LYS 27 H LYS 27 -3.974 1.119 -0.817 181 HA LYS 27 HA LYS 27 -1.774 0.786 -2.695 182 1HB LYS 27 HB2 LYS 27 -4.157 1.846 -3.735 183 2HB LYS 27 HB1 LYS 27 -3.124 3.247 -3.446 184 1HG LYS 27 HG2 LYS 27 -1.912 2.740 -5.270 185 2HG LYS 27 HG1 LYS 27 -1.512 1.171 -4.572 186 1HD LYS 27 HD2 LYS 27 -4.115 0.790 -5.386 187 2HD LYS 27 HD1 LYS 27 -3.482 1.846 -6.648 188 1HE LYS 27 HE2 LYS 27 -1.416 0.182 -6.536 189 2HE LYS 27 HE1 LYS 27 -2.632 -0.920 -5.892 190 1HZ LYS 27 HZ2 LYS 27 -3.892 0.218 -7.996 191 2HZ LYS 27 HZ1 LYS 27 -2.297 0.074 -8.566 192 3HZ LYS 27 HZ3 LYS 27 -3.127 -1.299 -8.017 193 H CYS 28 H CYS 28 -0.660 3.171 -2.838 194 HA CYS 28 HA CYS 28 -0.377 3.984 -0.013 195 1HB CYS 28 HB2 CYS 28 1.177 4.645 -2.523 196 2HB CYS 28 HB1 CYS 28 1.510 5.405 -0.967 197 OH TYR 29 OH TYR 29 -5.023 6.269 -5.932 198 H TYR 29 H TYR 29 -1.510 5.816 0.745 199 HA TYR 29 HA TYR 29 -1.973 8.041 -1.151 200 1HB TYR 29 HB2 TYR 29 -4.103 6.361 0.131 201 2HB TYR 29 HB1 TYR 29 -4.400 8.084 -0.108 202 HD1 TYR 29 HD2 TYR 29 -3.762 9.007 -2.511 203 HD2 TYR 29 HD1 TYR 29 -4.591 4.888 -1.610 204 HE1 TYR 29 HE2 TYR 29 -4.282 8.588 -4.900 205 HE2 TYR 29 HE1 TYR 29 -5.111 4.472 -3.999 206 HH TYR 29 HH TYR 29 -4.220 5.974 -6.366 207 H GLY 30 H GLY 30 -2.478 10.048 -0.013 208 1HA GLY 30 HA2 GLY 30 -2.072 11.557 1.740 209 2HA GLY 30 HA1 GLY 30 -2.822 10.332 2.764 210 HA PRO 31 HA PRO 31 1.415 9.847 3.971 211 1HB PRO 31 HB2 PRO 31 1.110 10.361 6.649 212 2HB PRO 31 HB1 PRO 31 1.300 11.628 5.424 213 1HG PRO 31 HG2 PRO 31 -1.153 10.783 6.888 214 2HG PRO 31 HG1 PRO 31 -0.754 12.357 6.177 215 1HD PRO 31 HD2 PRO 31 -2.473 10.424 5.046 216 2HD PRO 31 HD1 PRO 31 -1.798 11.836 4.212 217 H GLN 32 H GLN 32 -0.447 7.607 3.695 218 HA GLN 32 HA GLN 32 0.890 5.686 5.364 219 1HB GLN 32 HB2 GLN 32 -1.181 7.008 6.678 220 2HB GLN 32 HB1 GLN 32 -1.913 5.495 6.143 221 1HG GLN 32 HG2 GLN 32 -0.941 4.571 7.968 222 2HG GLN 32 HG1 GLN 32 0.564 4.677 7.055 223 1HE2 GLN 32 2HE2 GLN 32 1.937 7.143 9.159 224 2HE2 GLN 32 1HE2 GLN 32 2.175 6.053 7.879 225 H CYS 33 H CYS 33 -0.417 3.494 5.240 226 HA CYS 33 HA CYS 33 -1.016 3.068 2.401 227 1HB CYS 33 HB2 CYS 33 0.309 1.405 3.601 228 2HB CYS 33 HB1 CYS 33 -0.980 1.189 4.783 229 H LEU 34 H LEU 34 -3.061 3.182 1.577 230 HA LEU 34 HA LEU 34 -5.333 3.102 3.506 231 1HB LEU 34 HB2 LEU 34 -5.151 4.189 0.680 232 2HB LEU 34 HB1 LEU 34 -6.631 4.161 1.637 233 HG LEU 34 HG LEU 34 -4.109 5.743 2.126 234 1HD1 LEU 34 2HD1 LEU 34 -7.061 6.359 1.877 235 2HD1 LEU 34 1HD1 LEU 34 -5.897 7.533 2.489 236 3HD1 LEU 34 3HD1 LEU 34 -5.748 6.920 0.844 237 1HD2 LEU 34 2HD2 LEU 34 -6.268 4.971 4.104 238 2HD2 LEU 34 1HD2 LEU 34 -4.524 4.771 4.275 239 3HD2 LEU 34 3HD2 LEU 34 -5.237 6.383 4.330 240 H CYS 35 H CYS 35 -7.436 2.347 2.085 241 HA CYS 35 HA CYS 35 -6.741 -0.184 0.664 242 1HB CYS 35 HB2 CYS 35 -8.589 0.122 3.045 243 2HB CYS 35 HB1 CYS 35 -8.604 -1.290 1.988 244 NH1 ARG 36 NH1 ARG 36 -10.633 5.670 -1.528 245 NH2 ARG 36 NH2 ARG 36 -10.866 6.078 -3.741 246 H ARG 36 H ARG 36 -9.402 -1.074 0.352 247 HA ARG 36 HA ARG 36 -11.192 0.996 -0.491 248 1HB ARG 36 HB2 ARG 36 -9.124 0.778 -2.246 249 2HB ARG 36 HB1 ARG 36 -10.241 -0.412 -2.916 250 1HG ARG 36 HG2 ARG 36 -10.787 1.676 -3.955 251 2HG ARG 36 HG1 ARG 36 -12.050 1.369 -2.763 252 1HD ARG 36 HD2 ARG 36 -11.006 2.874 -1.178 253 2HD ARG 36 HD1 ARG 36 -9.601 3.071 -2.227 254 HE ARG 36 HE ARG 36 -12.103 3.845 -3.514 255 1HH1 ARG 36 1HH1 ARG 36 -10.697 5.044 -0.753 256 2HH1 ARG 36 2HH1 ARG 36 -10.324 6.610 -1.387 257 1HH2 ARG 36 1HH2 ARG 36 -11.106 5.762 -4.659 258 2HH2 ARG 36 2HH2 ARG 36 -10.559 7.019 -3.599 Start of MODEL 7 Raw file had 258 H/Q atoms Start of MODEL 7 1 1H MET 1 H3 MET 1 -5.079 -0.207 8.558 2 2H MET 1 H2 MET 1 -4.657 1.081 9.581 3 3H MET 1 H1 MET 1 -5.712 1.341 8.275 4 HA MET 1 HA MET 1 -4.050 1.214 6.702 5 1HB MET 1 HB2 MET 1 -2.253 2.687 7.526 6 2HB MET 1 HB1 MET 1 -3.823 3.237 8.111 7 1HG MET 1 HG2 MET 1 -3.373 2.654 10.288 8 2HG MET 1 HG1 MET 1 -2.352 1.292 9.823 9 1HE MET 1 HE2 MET 1 -2.200 3.261 11.981 10 2HE MET 1 HE1 MET 1 -0.604 4.000 12.089 11 3HE MET 1 HE3 MET 1 -1.968 4.921 11.441 12 H CYS 2 H CYS 2 -1.930 0.430 6.040 13 HA CYS 2 HA CYS 2 -1.076 -1.935 7.647 14 1HB CYS 2 HB2 CYS 2 -1.821 -2.214 5.229 15 2HB CYS 2 HB1 CYS 2 -0.377 -1.315 4.768 16 H MET 3 H MET 3 0.535 0.338 5.398 17 HA MET 3 HA MET 3 2.406 1.255 7.403 18 1HB MET 3 HB2 MET 3 4.358 0.080 6.795 19 2HB MET 3 HB1 MET 3 3.122 -1.172 6.799 20 1HG MET 3 HG2 MET 3 2.948 -0.189 4.228 21 2HG MET 3 HG1 MET 3 4.679 -0.097 4.553 22 1HE MET 3 HE3 MET 3 6.012 -1.378 4.084 23 2HE MET 3 HE2 MET 3 6.198 -2.973 4.809 24 3HE MET 3 HE1 MET 3 5.710 -2.831 3.122 25 HA PRO 4 HA PRO 4 3.126 3.965 4.026 26 1HB PRO 4 HB2 PRO 4 5.744 4.756 4.237 27 2HB PRO 4 HB1 PRO 4 4.482 5.230 5.389 28 1HG PRO 4 HG2 PRO 4 6.687 3.268 5.728 29 2HG PRO 4 HG1 PRO 4 5.798 4.184 6.957 30 1HD PRO 4 HD2 PRO 4 5.399 1.460 6.274 31 2HD PRO 4 HD1 PRO 4 4.355 2.451 7.312 32 H CYS 5 H CYS 5 5.101 4.615 2.269 33 HA CYS 5 HA CYS 5 5.855 2.062 0.958 34 1HB CYS 5 HB2 CYS 5 4.532 4.497 -0.225 35 2HB CYS 5 HB1 CYS 5 5.453 3.380 -1.230 36 H PHE 6 H PHE 6 7.885 2.809 2.276 37 HA PHE 6 HA PHE 6 9.693 4.095 0.353 38 1HB PHE 6 HB2 PHE 6 9.175 5.327 3.076 39 2HB PHE 6 HB1 PHE 6 10.480 5.800 1.986 40 HD1 PHE 6 HD2 PHE 6 9.872 6.623 -0.356 41 HD2 PHE 6 HD1 PHE 6 6.992 6.199 2.803 42 HE1 PHE 6 HE2 PHE 6 8.315 8.121 -1.574 43 HE2 PHE 6 HE1 PHE 6 5.435 7.696 1.586 44 HZ PHE 6 HZ PHE 6 6.096 8.656 -0.604 45 H THR 7 H THR 7 10.062 1.597 0.870 46 HA THR 7 HA THR 7 12.329 1.531 2.796 47 HB THR 7 HB THR 7 10.703 -0.935 2.721 48 HG1 THR 7 HG1 THR 7 9.036 -0.135 3.856 49 1HG2 THR 7 2HG2 THR 7 12.674 -0.610 4.178 50 2HG2 THR 7 1HG2 THR 7 11.860 0.744 4.962 51 3HG2 THR 7 3HG2 THR 7 11.211 -0.887 5.124 52 H THR 8 H THR 8 10.611 -0.860 0.770 53 HA THR 8 HA THR 8 13.229 -1.550 -0.468 54 HB THR 8 HB THR 8 11.903 -3.403 0.511 55 HG1 THR 8 HG1 THR 8 13.159 -3.915 -1.254 56 1HG2 THR 8 2HG2 THR 8 9.769 -2.009 -0.805 57 2HG2 THR 8 1HG2 THR 8 9.851 -3.653 -1.438 58 3HG2 THR 8 3HG2 THR 8 9.668 -3.384 0.295 59 H ASP 9 H ASP 9 13.003 -2.171 -2.889 60 HA ASP 9 HA ASP 9 11.273 -0.124 -4.222 61 1HB ASP 9 HB2 ASP 9 13.831 -1.252 -5.373 62 2HB ASP 9 HB1 ASP 9 12.966 0.207 -5.856 63 H HIS 10 H HIS 10 10.584 -0.752 -6.448 64 HA HIS 10 HA HIS 10 9.376 -2.295 -7.791 65 1HB HIS 10 HB2 HIS 10 11.984 -3.687 -7.183 66 2HB HIS 10 HB1 HIS 10 10.757 -4.451 -8.194 67 HD1 HIS 10 HD1 HIS 10 12.609 -4.161 -10.147 68 HD2 HIS 10 HD2 HIS 10 10.914 -0.636 -8.707 69 HE1 HIS 10 HE1 HIS 10 13.118 -2.370 -11.863 70 H GLN 11 H GLN 11 9.079 -2.395 -4.752 71 HA GLN 11 HA GLN 11 7.297 -4.667 -4.678 72 1HB GLN 11 HB2 GLN 11 10.043 -4.925 -3.514 73 2HB GLN 11 HB1 GLN 11 8.694 -5.638 -2.629 74 1HG GLN 11 HG2 GLN 11 8.247 -6.363 -5.297 75 2HG GLN 11 HG1 GLN 11 9.984 -6.567 -5.066 76 1HE2 GLN 11 2HE2 GLN 11 7.621 -8.663 -2.424 77 2HE2 GLN 11 1HE2 GLN 11 7.223 -7.054 -2.791 78 H MET 12 H MET 12 7.016 -1.914 -4.153 79 HA MET 12 HA MET 12 6.603 -1.900 -1.187 80 1HB MET 12 HB2 MET 12 8.227 -0.192 -2.433 81 2HB MET 12 HB1 MET 12 6.711 0.644 -2.757 82 1HG MET 12 HG2 MET 12 7.713 1.457 -0.660 83 2HG MET 12 HG1 MET 12 6.185 0.636 -0.343 84 1HE MET 12 HE2 MET 12 5.982 -0.344 1.596 85 2HE MET 12 HE1 MET 12 6.028 -1.888 0.749 86 3HE MET 12 HE3 MET 12 6.911 -1.681 2.267 87 H ALA 13 H ALA 13 5.362 -0.349 -4.161 88 HA ALA 13 HA ALA 13 2.784 0.222 -3.005 89 1HB ALA 13 HB1 ALA 13 4.138 0.873 -5.375 90 2HB ALA 13 HB3 ALA 13 2.717 -0.034 -5.894 91 3HB ALA 13 HB2 ALA 13 2.525 1.410 -4.900 92 NH1 ARG 14 NH2 ARG 14 5.189 -6.667 -7.789 93 NH2 ARG 14 NH1 ARG 14 5.569 -7.786 -5.863 94 H ARG 14 H ARG 14 4.143 -2.702 -3.915 95 HA ARG 14 HA ARG 14 1.539 -3.865 -4.759 96 1HB ARG 14 HB2 ARG 14 4.080 -4.338 -5.673 97 2HB ARG 14 HB1 ARG 14 3.874 -5.654 -4.517 98 1HG ARG 14 HG2 ARG 14 1.453 -5.347 -6.043 99 2HG ARG 14 HG1 ARG 14 2.822 -5.489 -7.146 100 1HD ARG 14 HD2 ARG 14 2.865 -7.353 -4.850 101 2HD ARG 14 HD1 ARG 14 1.567 -7.626 -6.012 102 HE ARG 14 HE ARG 14 3.220 -8.533 -7.408 103 1HH1 ARG 14 1HH2 ARG 14 4.567 -6.388 -8.521 104 2HH1 ARG 14 2HH2 ARG 14 6.142 -6.364 -7.802 105 1HH2 ARG 14 1HH1 ARG 14 5.237 -8.367 -5.119 106 2HH2 ARG 14 2HH1 ARG 14 6.521 -7.482 -5.873 107 H LYS 15 H LYS 15 2.940 -3.145 -1.912 108 HA LYS 15 HA LYS 15 2.033 -5.682 -0.612 109 1HB LYS 15 HB2 LYS 15 4.035 -3.590 0.280 110 2HB LYS 15 HB1 LYS 15 3.438 -4.869 1.337 111 1HG LYS 15 HG2 LYS 15 4.425 -6.572 0.035 112 2HG LYS 15 HG1 LYS 15 4.622 -5.510 -1.361 113 1HD LYS 15 HD2 LYS 15 6.769 -5.337 -0.604 114 2HD LYS 15 HD1 LYS 15 6.072 -4.151 0.500 115 1HE LYS 15 HE2 LYS 15 5.558 -6.322 1.949 116 2HE LYS 15 HE1 LYS 15 6.918 -6.970 1.034 117 1HZ LYS 15 HZ3 LYS 15 6.961 -4.424 2.560 118 2HZ LYS 15 HZ2 LYS 15 7.598 -5.898 3.115 119 3HZ LYS 15 HZ1 LYS 15 8.272 -5.137 1.754 120 H CYS 16 H CYS 16 1.697 -2.189 -0.695 121 HA CYS 16 HA CYS 16 0.137 -1.940 1.716 122 1HB CYS 16 HB2 CYS 16 1.054 0.078 0.858 123 2HB CYS 16 HB1 CYS 16 0.451 -0.242 -0.765 124 H ASP 17 H ASP 17 -0.809 -2.087 -1.730 125 HA ASP 17 HA ASP 17 -3.626 -2.215 -1.278 126 1HB ASP 17 HB2 ASP 17 -2.305 -1.877 -3.488 127 2HB ASP 17 HB1 ASP 17 -2.229 -3.635 -3.548 128 H ASP 18 H ASP 18 -1.203 -4.793 -1.753 129 HA ASP 18 HA ASP 18 -2.979 -7.003 -1.526 130 1HB ASP 18 HB2 ASP 18 -0.035 -6.634 -1.007 131 2HB ASP 18 HB1 ASP 18 -0.817 -8.173 -0.646 132 H CYS 19 H CYS 19 -1.462 -4.987 0.918 133 HA CYS 19 HA CYS 19 -1.861 -6.645 3.192 134 1HB CYS 19 HB2 CYS 19 -0.709 -4.253 2.857 135 2HB CYS 19 HB1 CYS 19 -2.274 -3.696 3.447 136 H CYS 20 H CYS 20 -4.000 -4.335 1.574 137 HA CYS 20 HA CYS 20 -6.128 -4.340 3.431 138 1HB CYS 20 HB2 CYS 20 -5.991 -3.953 0.447 139 2HB CYS 20 HB1 CYS 20 -7.540 -3.912 1.289 140 H GLY 21 H GLY 21 -5.237 -6.738 0.999 141 1HA GLY 21 HA2 GLY 21 -5.928 -9.078 1.620 142 2HA GLY 21 HA1 GLY 21 -7.516 -8.409 1.986 143 H GLY 22 H GLY 22 -6.340 -6.820 -0.713 144 1HA GLY 22 HA2 GLY 22 -7.368 -8.858 -2.587 145 2HA GLY 22 HA1 GLY 22 -8.121 -7.270 -2.598 146 H LYS 23 H LYS 23 -6.952 -8.125 -4.916 147 HA LYS 23 HA LYS 23 -4.220 -7.080 -5.043 148 1HB LYS 23 HB2 LYS 23 -4.907 -9.095 -6.352 149 2HB LYS 23 HB1 LYS 23 -6.006 -8.074 -7.280 150 1HG LYS 23 HG2 LYS 23 -4.235 -6.847 -8.252 151 2HG LYS 23 HG1 LYS 23 -3.075 -7.402 -7.045 152 1HD LYS 23 HD2 LYS 23 -2.544 -8.715 -8.920 153 2HD LYS 23 HD1 LYS 23 -3.589 -9.779 -7.977 154 1HE LYS 23 HE2 LYS 23 -4.847 -7.951 -9.991 155 2HE LYS 23 HE1 LYS 23 -4.036 -9.410 -10.562 156 1HZ LYS 23 HZ3 LYS 23 -5.415 -10.496 -8.650 157 2HZ LYS 23 HZ2 LYS 23 -6.419 -9.143 -8.874 158 3HZ LYS 23 HZ1 LYS 23 -6.120 -10.207 -10.165 159 H GLY 24 H GLY 24 -6.899 -5.466 -4.625 160 1HA GLY 24 HA2 GLY 24 -5.975 -3.134 -6.093 161 2HA GLY 24 HA1 GLY 24 -7.457 -3.801 -6.775 162 NH1 ARG 25 NH1 ARG 25 -11.906 -6.095 0.572 163 NH2 ARG 25 NH2 ARG 25 -12.947 -7.122 -1.152 164 H ARG 25 H ARG 25 -6.979 -4.121 -3.328 165 HA ARG 25 HA ARG 25 -8.977 -1.925 -2.967 166 1HB ARG 25 HB2 ARG 25 -9.288 -3.418 -0.709 167 2HB ARG 25 HB1 ARG 25 -10.272 -3.610 -2.156 168 1HG ARG 25 HG2 ARG 25 -8.845 -5.404 -2.954 169 2HG ARG 25 HG1 ARG 25 -7.717 -5.149 -1.621 170 1HD ARG 25 HD2 ARG 25 -9.190 -7.041 -1.105 171 2HD ARG 25 HD1 ARG 25 -9.533 -5.701 -0.013 172 HE ARG 25 HE ARG 25 -11.218 -5.725 -2.405 173 1HH1 ARG 25 1HH1 ARG 25 -11.145 -5.552 0.924 174 2HH1 ARG 25 2HH1 ARG 25 -12.635 -6.395 1.188 175 1HH2 ARG 25 1HH2 ARG 25 -12.982 -7.365 -2.121 176 2HH2 ARG 25 2HH2 ARG 25 -13.674 -7.419 -0.535 177 H GLY 26 H GLY 26 -6.167 -1.457 -2.923 178 1HA GLY 26 HA2 GLY 26 -5.939 -0.053 -0.456 179 2HA GLY 26 HA1 GLY 26 -4.967 -1.494 -0.372 180 H LYS 27 H LYS 27 -4.038 1.266 -0.348 181 HA LYS 27 HA LYS 27 -1.843 1.076 -2.160 182 1HB LYS 27 HB2 LYS 27 -4.066 1.775 -3.555 183 2HB LYS 27 HB1 LYS 27 -3.496 3.369 -3.057 184 1HG LYS 27 HG2 LYS 27 -1.891 3.301 -4.629 185 2HG LYS 27 HG1 LYS 27 -1.235 1.831 -3.907 186 1HD LYS 27 HD2 LYS 27 -1.791 1.187 -6.116 187 2HD LYS 27 HD1 LYS 27 -3.139 0.599 -5.142 188 1HE LYS 27 HE2 LYS 27 -4.569 2.324 -5.853 189 2HE LYS 27 HE1 LYS 27 -3.230 3.344 -6.377 190 1HZ LYS 27 HZ1 LYS 27 -2.754 1.579 -8.073 191 2HZ LYS 27 HZ3 LYS 27 -4.246 0.879 -7.669 192 3HZ LYS 27 HZ2 LYS 27 -4.193 2.450 -8.315 193 H CYS 28 H CYS 28 -0.287 2.637 -1.630 194 HA CYS 28 HA CYS 28 -0.512 3.981 0.859 195 1HB CYS 28 HB2 CYS 28 1.400 4.054 -1.429 196 2HB CYS 28 HB1 CYS 28 1.475 5.377 -0.263 197 OH TYR 29 OH TYR 29 -5.973 4.723 -5.177 198 H TYR 29 H TYR 29 -2.523 5.250 0.756 199 HA TYR 29 HA TYR 29 -2.515 7.509 -1.178 200 1HB TYR 29 HB2 TYR 29 -4.603 6.263 0.603 201 2HB TYR 29 HB1 TYR 29 -4.835 7.887 -0.046 202 HD1 TYR 29 HD2 TYR 29 -3.769 7.849 -2.696 203 HD2 TYR 29 HD1 TYR 29 -5.868 4.728 -0.620 204 HE1 TYR 29 HE2 TYR 29 -4.481 6.884 -4.867 205 HE2 TYR 29 HE1 TYR 29 -6.580 3.761 -2.791 206 HH TYR 29 HH TYR 29 -6.933 4.735 -5.205 207 H GLY 30 H GLY 30 -3.118 9.699 -0.232 208 1HA GLY 30 HA2 GLY 30 -2.379 11.451 1.169 209 2HA GLY 30 HA1 GLY 30 -3.046 10.433 2.444 210 HA PRO 31 HA PRO 31 1.281 10.024 3.327 211 1HB PRO 31 HB2 PRO 31 1.129 10.592 6.010 212 2HB PRO 31 HB1 PRO 31 1.209 11.835 4.748 213 1HG PRO 31 HG2 PRO 31 -1.130 10.952 6.370 214 2HG PRO 31 HG1 PRO 31 -0.810 12.527 5.625 215 1HD PRO 31 HD2 PRO 31 -2.556 10.565 4.607 216 2HD PRO 31 HD1 PRO 31 -1.927 11.959 3.710 217 H GLN 32 H GLN 32 -1.187 8.005 3.843 218 HA GLN 32 HA GLN 32 0.548 6.027 5.194 219 1HB GLN 32 HB2 GLN 32 -2.243 6.704 6.169 220 2HB GLN 32 HB1 GLN 32 -1.239 5.384 6.773 221 1HG GLN 32 HG2 GLN 32 0.536 7.278 7.167 222 2HG GLN 32 HG1 GLN 32 -0.867 8.346 7.107 223 1HE2 GLN 32 2HE2 GLN 32 -0.193 6.161 10.426 224 2HE2 GLN 32 1HE2 GLN 32 0.916 6.226 9.142 225 H CYS 33 H CYS 33 -0.260 3.817 4.927 226 HA CYS 33 HA CYS 33 -1.536 3.447 2.320 227 1HB CYS 33 HB2 CYS 33 0.285 1.990 2.797 228 2HB CYS 33 HB1 CYS 33 -0.347 1.598 4.389 229 H LEU 34 H LEU 34 -3.702 3.230 2.075 230 HA LEU 34 HA LEU 34 -5.273 2.115 4.362 231 1HB LEU 34 HB2 LEU 34 -6.182 4.315 2.481 232 2HB LEU 34 HB1 LEU 34 -7.081 3.671 3.854 233 HG LEU 34 HG LEU 34 -4.373 5.016 4.078 234 1HD1 LEU 34 3HD1 LEU 34 -7.149 6.070 4.035 235 2HD1 LEU 34 2HD1 LEU 34 -6.110 6.686 5.320 236 3HD1 LEU 34 1HD1 LEU 34 -5.633 6.875 3.633 237 1HD2 LEU 34 1HD2 LEU 34 -5.545 3.278 5.815 238 2HD2 LEU 34 3HD2 LEU 34 -4.494 4.599 6.324 239 3HD2 LEU 34 2HD2 LEU 34 -6.245 4.799 6.368 240 H CYS 35 H CYS 35 -7.712 1.820 3.184 241 HA CYS 35 HA CYS 35 -7.096 -0.029 0.922 242 1HB CYS 35 HB2 CYS 35 -9.384 0.008 2.909 243 2HB CYS 35 HB1 CYS 35 -9.303 -1.083 1.526 244 NH1 ARG 36 NH1 ARG 36 -9.602 5.948 -4.402 245 NH2 ARG 36 NH2 ARG 36 -10.662 7.240 -2.878 246 H ARG 36 H ARG 36 -9.137 -0.284 -0.568 247 HA ARG 36 HA ARG 36 -11.018 1.783 -0.919 248 1HB ARG 36 HB2 ARG 36 -8.452 2.741 -1.437 249 2HB ARG 36 HB1 ARG 36 -9.103 2.381 -3.037 250 1HG ARG 36 HG2 ARG 36 -10.751 3.883 -1.012 251 2HG ARG 36 HG1 ARG 36 -9.581 4.726 -2.027 252 1HD ARG 36 HD2 ARG 36 -10.775 3.344 -3.957 253 2HD ARG 36 HD1 ARG 36 -12.111 3.333 -2.807 254 HE ARG 36 HE ARG 36 -12.480 5.502 -3.659 255 1HH1 ARG 36 1HH1 ARG 36 -9.559 5.110 -4.946 256 2HH1 ARG 36 2HH1 ARG 36 -8.879 6.634 -4.481 257 1HH2 ARG 36 1HH2 ARG 36 -11.430 7.392 -2.257 258 2HH2 ARG 36 2HH2 ARG 36 -9.938 7.925 -2.956 No H/Q in entry = 258
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