NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | position | program | type |
2293 | 1bnb | cing | recoord | 1-original | 7 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 300 H/Q atoms Start of MODEL 1 1 1H ALA 1 1H ALA 1 -6.852 9.841 3.039 2 2H ALA 1 3H ALA 1 -6.394 9.638 4.659 3 3H ALA 1 2H ALA 1 -7.569 10.794 4.249 4 HA ALA 1 HA ALA 1 -6.072 12.330 3.670 5 1HB ALA 1 1HB ALA 1 -5.235 11.049 5.857 6 2HB ALA 1 3HB ALA 1 -3.889 10.620 4.801 7 3HB ALA 1 2HB ALA 1 -4.258 12.316 5.115 8 HA PRO 2 HA PRO 2 -3.866 11.319 0.017 9 1HB PRO 2 2HB PRO 2 -2.101 13.424 -0.063 10 2HB PRO 2 1HB PRO 2 -3.825 13.581 -0.439 11 1HG PRO 2 2HG PRO 2 -2.349 14.461 1.998 12 2HG PRO 2 1HG PRO 2 -3.850 15.097 1.306 13 1HD PRO 2 2HD PRO 2 -3.648 13.365 3.541 14 2HD PRO 2 1HD PRO 2 -5.135 13.759 2.651 15 H LEU 3 H LEU 3 -1.762 10.593 -0.761 16 HA LEU 3 HA LEU 3 0.329 9.572 -0.566 17 1HB LEU 3 2HB LEU 3 0.451 11.832 1.177 18 2HB LEU 3 1HB LEU 3 1.224 10.475 1.996 19 HG LEU 3 HG LEU 3 2.607 10.055 -0.010 20 1HD1 LEU 3 2HD1 LEU 3 1.145 12.498 -1.052 21 2HD1 LEU 3 1HD1 LEU 3 2.607 11.845 -1.790 22 3HD1 LEU 3 3HD1 LEU 3 1.133 10.877 -1.745 23 1HD2 LEU 3 1HD2 LEU 3 3.373 11.609 1.807 24 2HD2 LEU 3 3HD2 LEU 3 4.065 11.994 0.232 25 3HD2 LEU 3 2HD2 LEU 3 2.733 12.957 0.868 26 H SER 4 H SER 4 -0.369 9.820 2.914 27 HA SER 4 HA SER 4 -0.768 8.155 4.503 28 1HB SER 4 2HB SER 4 -1.630 6.288 2.313 29 2HB SER 4 1HB SER 4 -2.273 6.456 3.942 30 HG SER 4 HG SER 4 -2.846 8.684 3.145 31 H CYS 5 H CYS 5 -0.371 5.418 4.461 32 HA CYS 5 HA CYS 5 1.288 3.766 4.419 33 1HB CYS 5 2HB CYS 5 1.623 5.171 1.956 34 2HB CYS 5 1HB CYS 5 3.223 4.863 2.627 35 H GLY 6 H GLY 6 1.653 6.797 5.603 36 1HA GLY 6 2HA GLY 6 4.528 6.783 6.098 37 2HA GLY 6 1HA GLY 6 3.357 7.895 6.813 38 NH1 ARG 7 NH2 ARG 7 3.589 3.011 12.851 39 NH2 ARG 7 NH1 ARG 7 2.140 2.813 14.589 40 H ARG 7 H ARG 7 1.637 6.414 8.175 41 HA ARG 7 HA ARG 7 3.116 5.506 10.460 42 1HB ARG 7 2HB ARG 7 0.451 6.138 9.904 43 2HB ARG 7 1HB ARG 7 0.414 4.416 10.284 44 1HG ARG 7 2HG ARG 7 2.168 5.786 12.123 45 2HG ARG 7 1HG ARG 7 0.587 6.567 12.110 46 1HD ARG 7 2HD ARG 7 0.560 4.783 13.763 47 2HD ARG 7 1HD ARG 7 -0.473 4.317 12.412 48 HE ARG 7 HE ARG 7 1.153 2.666 11.781 49 1HH1 ARG 7 1HH2 ARG 7 3.758 3.184 11.877 50 2HH1 ARG 7 2HH2 ARG 7 4.358 2.821 13.462 51 1HH2 ARG 7 2HH1 ARG 7 1.203 2.837 14.943 52 2HH2 ARG 7 1HH1 ARG 7 2.901 2.622 15.211 53 H ASN 8 H ASN 8 1.501 3.831 7.782 54 HA ASN 8 HA ASN 8 1.965 1.170 8.775 55 1HB ASN 8 2HB ASN 8 1.770 1.972 5.862 56 2HB ASN 8 1HB ASN 8 1.344 0.421 6.584 57 1HD2 ASN 8 2HD2 ASN 8 -1.855 1.501 7.682 58 2HD2 ASN 8 1HD2 ASN 8 -0.684 0.275 7.765 59 H GLY 9 H GLY 9 3.801 3.352 6.663 60 1HA GLY 9 2HA GLY 9 6.118 3.363 6.246 61 2HA GLY 9 1HA GLY 9 6.283 1.998 7.354 62 H GLY 10 H GLY 10 4.664 2.595 4.210 63 1HA GLY 10 2HA GLY 10 6.166 0.308 3.079 64 2HA GLY 10 1HA GLY 10 4.405 0.191 3.077 65 H VAL 11 H VAL 11 4.976 0.122 0.631 66 HA VAL 11 HA VAL 11 5.367 2.874 -0.436 67 HB VAL 11 HB VAL 11 5.502 1.581 -2.672 68 1HG1 VAL 11 2HG1 VAL 11 7.556 1.186 -0.476 69 2HG1 VAL 11 1HG1 VAL 11 7.870 0.915 -2.191 70 3HG1 VAL 11 3HG1 VAL 11 7.472 2.533 -1.612 71 1HG2 VAL 11 1HG2 VAL 11 4.500 -0.517 -1.594 72 2HG2 VAL 11 3HG2 VAL 11 5.948 -0.766 -2.572 73 3HG2 VAL 11 2HG2 VAL 11 6.066 -0.740 -0.812 74 H CYS 12 H CYS 12 3.844 3.741 -1.935 75 HA CYS 12 HA CYS 12 1.101 2.713 -1.517 76 1HB CYS 12 2HB CYS 12 2.196 5.286 -2.674 77 2HB CYS 12 1HB CYS 12 0.478 4.892 -2.653 78 H ILE 13 H ILE 13 0.990 0.934 -2.954 79 HA ILE 13 HA ILE 13 1.598 1.451 -5.811 80 HB ILE 13 HB ILE 13 0.641 -1.128 -4.545 81 1HG1 ILE 13 2HG1 ILE 13 3.451 -0.043 -4.904 82 2HG1 ILE 13 1HG1 ILE 13 2.672 -0.493 -3.387 83 1HG2 ILE 13 1HG2 ILE 13 0.589 -0.720 -7.091 84 2HG2 ILE 13 3HG2 ILE 13 2.350 -0.734 -7.005 85 3HG2 ILE 13 2HG2 ILE 13 1.433 -2.163 -6.529 86 1HD1 ILE 13 1HD1 ILE 13 2.510 -2.835 -4.186 87 2HD1 ILE 13 3HD1 ILE 13 3.353 -2.373 -5.665 88 3HD1 ILE 13 2HD1 ILE 13 4.183 -2.280 -4.112 89 HA PRO 14 HA PRO 14 -2.728 2.223 -6.399 90 1HB PRO 14 2HB PRO 14 -2.548 2.598 -9.118 91 2HB PRO 14 1HB PRO 14 -2.099 3.829 -7.925 92 1HG PRO 14 2HG PRO 14 -0.332 2.121 -9.613 93 2HG PRO 14 1HG PRO 14 -0.011 3.712 -8.905 94 1HD PRO 14 2HD PRO 14 0.929 1.232 -7.910 95 2HD PRO 14 1HD PRO 14 0.968 2.787 -7.052 96 H ILE 15 H ILE 15 -4.390 1.381 -8.152 97 HA ILE 15 HA ILE 15 -5.541 -0.433 -9.042 98 HB ILE 15 HB ILE 15 -2.793 -1.599 -9.569 99 1HG1 ILE 15 2HG1 ILE 15 -4.395 0.554 -10.933 100 2HG1 ILE 15 1HG1 ILE 15 -2.667 0.512 -10.585 101 1HG2 ILE 15 3HG2 ILE 15 -5.454 -2.514 -10.048 102 2HG2 ILE 15 2HG2 ILE 15 -4.763 -2.062 -11.604 103 3HG2 ILE 15 1HG2 ILE 15 -3.945 -3.247 -10.587 104 1HD1 ILE 15 2HD1 ILE 15 -2.473 -1.391 -12.238 105 2HD1 ILE 15 1HD1 ILE 15 -4.154 -1.090 -12.682 106 3HD1 ILE 15 3HD1 ILE 15 -2.933 0.154 -12.954 107 NH1 ARG 16 NH2 ARG 16 -2.561 -9.275 -6.866 108 NH2 ARG 16 NH1 ARG 16 -4.221 -9.814 -8.329 109 H ARG 16 H ARG 16 -2.934 -2.635 -8.105 110 HA ARG 16 HA ARG 16 -4.331 -3.272 -5.586 111 1HB ARG 16 2HB ARG 16 -4.399 -5.727 -6.251 112 2HB ARG 16 1HB ARG 16 -5.574 -4.692 -7.061 113 1HG ARG 16 2HG ARG 16 -4.755 -5.485 -9.011 114 2HG ARG 16 1HG ARG 16 -3.303 -4.541 -8.682 115 1HD ARG 16 2HD ARG 16 -2.773 -6.926 -9.124 116 2HD ARG 16 1HD ARG 16 -2.303 -6.435 -7.496 117 HE ARG 16 HE ARG 16 -4.883 -7.454 -7.206 118 1HH1 ARG 16 1HH2 ARG 16 -2.084 -8.590 -6.308 119 2HH1 ARG 16 2HH2 ARG 16 -2.242 -10.224 -6.865 120 1HH2 ARG 16 2HH1 ARG 16 -5.007 -9.540 -8.886 121 2HH2 ARG 16 1HH1 ARG 16 -3.913 -10.767 -8.338 122 H CYS 17 H CYS 17 -3.093 -5.068 -4.419 123 HA CYS 17 HA CYS 17 -0.268 -4.388 -4.470 124 1HB CYS 17 2HB CYS 17 -1.878 -5.176 -2.483 125 2HB CYS 17 1HB CYS 17 -1.259 -6.759 -2.953 126 HA PRO 18 HA PRO 18 0.635 -7.607 -7.409 127 1HB PRO 18 2HB PRO 18 3.293 -6.945 -7.646 128 2HB PRO 18 1HB PRO 18 1.992 -6.073 -8.476 129 1HG PRO 18 2HG PRO 18 3.600 -5.233 -6.111 130 2HG PRO 18 1HG PRO 18 2.767 -4.233 -7.314 131 1HD PRO 18 2HD PRO 18 1.841 -4.813 -4.694 132 2HD PRO 18 1HD PRO 18 0.894 -4.072 -6.003 133 H VAL 19 H VAL 19 1.044 -9.704 -6.789 134 HA VAL 19 HA VAL 19 2.246 -10.332 -4.247 135 HB VAL 19 HB VAL 19 2.122 -12.691 -5.051 136 1HG1 VAL 19 3HG1 VAL 19 -0.013 -10.837 -4.687 137 2HG1 VAL 19 2HG1 VAL 19 -0.486 -11.946 -5.974 138 3HG1 VAL 19 1HG1 VAL 19 -0.025 -12.575 -4.392 139 1HG2 VAL 19 2HG2 VAL 19 2.277 -11.443 -7.583 140 2HG2 VAL 19 1HG2 VAL 19 2.087 -13.166 -7.255 141 3HG2 VAL 19 3HG2 VAL 19 0.664 -12.151 -7.490 142 HA PRO 20 HA PRO 20 3.175 -12.302 -3.632 143 1HB PRO 20 2HB PRO 20 5.365 -12.719 -2.035 144 2HB PRO 20 1HB PRO 20 4.934 -13.766 -3.397 145 1HG PRO 20 2HG PRO 20 7.130 -11.765 -3.196 146 2HG PRO 20 1HG PRO 20 7.009 -13.196 -4.233 147 1HD PRO 20 2HD PRO 20 6.551 -10.500 -5.022 148 2HD PRO 20 1HD PRO 20 6.190 -11.955 -5.974 149 H MET 21 H MET 21 4.236 -9.205 -3.783 150 HA MET 21 HA MET 21 4.695 -8.475 -1.060 151 1HB MET 21 2HB MET 21 5.042 -7.049 -3.182 152 2HB MET 21 1HB MET 21 3.317 -6.694 -3.073 153 1HG MET 21 2HG MET 21 3.544 -5.545 -1.054 154 2HG MET 21 1HG MET 21 5.054 -6.359 -0.646 155 1HE MET 21 2HE MET 21 7.105 -5.821 -1.049 156 2HE MET 21 1HE MET 21 7.257 -5.954 -2.801 157 3HE MET 21 3HE MET 21 7.800 -4.490 -1.972 158 NH1 ARG 22 NH1 ARG 22 3.460 -7.499 4.465 159 NH2 ARG 22 NH2 ARG 22 3.094 -8.479 6.482 160 H ARG 22 H ARG 22 3.257 -7.918 0.575 161 HA ARG 22 HA ARG 22 0.398 -8.571 0.031 162 1HB ARG 22 2HB ARG 22 0.735 -9.918 1.823 163 2HB ARG 22 1HB ARG 22 2.236 -9.103 2.255 164 1HG ARG 22 2HG ARG 22 0.891 -7.240 3.245 165 2HG ARG 22 1HG ARG 22 -0.574 -8.164 2.905 166 1HD ARG 22 2HD ARG 22 0.315 -8.426 5.261 167 2HD ARG 22 1HD ARG 22 0.115 -9.941 4.378 168 HE ARG 22 HE ARG 22 2.486 -10.174 4.314 169 1HH1 ARG 22 2HH1 ARG 22 3.299 -7.462 3.477 170 2HH1 ARG 22 1HH1 ARG 22 4.057 -6.819 4.898 171 1HH2 ARG 22 1HH2 ARG 22 2.655 -9.191 7.031 172 2HH2 ARG 22 2HH2 ARG 22 3.686 -7.804 6.925 173 H GLN 23 H GLN 23 -1.225 -7.132 0.823 174 HA GLN 23 HA GLN 23 -0.465 -4.338 0.769 175 1HB GLN 23 2HB GLN 23 -2.874 -5.840 0.527 176 2HB GLN 23 1HB GLN 23 -3.100 -4.691 1.846 177 1HG GLN 23 2HG GLN 23 -2.755 -2.837 0.470 178 2HG GLN 23 1HG GLN 23 -1.851 -3.767 -0.726 179 1HE2 GLN 23 2HE2 GLN 23 -5.958 -4.146 -0.733 180 2HE2 GLN 23 1HE2 GLN 23 -5.162 -3.855 0.737 181 H ILE 24 H ILE 24 -0.356 -2.896 2.503 182 HA ILE 24 HA ILE 24 -0.838 -3.985 5.231 183 HB ILE 24 HB ILE 24 1.324 -2.884 5.954 184 1HG1 ILE 24 2HG1 ILE 24 2.617 -3.060 3.387 185 2HG1 ILE 24 1HG1 ILE 24 1.242 -1.962 3.269 186 1HG2 ILE 24 1HG2 ILE 24 1.439 -5.158 3.951 187 2HG2 ILE 24 3HG2 ILE 24 2.763 -4.723 5.031 188 3HG2 ILE 24 2HG2 ILE 24 1.234 -5.298 5.698 189 1HD1 ILE 24 1HD1 ILE 24 2.260 -1.147 5.633 190 2HD1 ILE 24 3HD1 ILE 24 3.742 -1.697 4.850 191 3HD1 ILE 24 2HD1 ILE 24 2.752 -0.451 4.090 192 H GLY 25 H GLY 25 -2.444 -2.161 3.726 193 1HA GLY 25 2HA GLY 25 -3.377 -0.259 5.295 194 2HA GLY 25 1HA GLY 25 -1.825 0.492 4.915 195 H THR 26 H THR 26 -3.435 2.167 3.993 196 HA THR 26 HA THR 26 -3.923 1.457 1.139 197 HB THR 26 HB THR 26 -5.955 3.009 1.321 198 HG1 THR 26 HG1 THR 26 -5.312 3.823 3.403 199 1HG2 THR 26 1HG2 THR 26 -5.902 0.383 2.833 200 2HG2 THR 26 3HG2 THR 26 -7.366 1.185 2.266 201 3HG2 THR 26 2HG2 THR 26 -6.183 0.587 1.104 202 H CYS 27 H CYS 27 -4.133 3.512 -0.223 203 HA CYS 27 HA CYS 27 -2.626 5.797 0.944 204 1HB CYS 27 2HB CYS 27 -1.904 4.222 -1.529 205 2HB CYS 27 1HB CYS 27 -1.357 5.881 -1.290 206 H PHE 28 H PHE 28 -3.299 7.778 0.147 207 HA PHE 28 HA PHE 28 -4.740 9.303 -0.899 208 1HB PHE 28 2HB PHE 28 -4.396 7.272 -3.118 209 2HB PHE 28 1HB PHE 28 -5.225 8.813 -3.327 210 HD1 PHE 28 HD1 PHE 28 -4.003 10.940 -3.176 211 HD2 PHE 28 HD2 PHE 28 -1.987 7.165 -2.814 212 HE1 PHE 28 HE1 PHE 28 -1.824 12.071 -3.523 213 HE2 PHE 28 HE2 PHE 28 0.193 8.296 -3.160 214 HZ PHE 28 HZ PHE 28 0.274 10.749 -3.515 215 H GLY 29 H GLY 29 -5.900 6.966 0.631 216 1HA GLY 29 2HA GLY 29 -8.236 6.728 1.179 217 2HA GLY 29 1HA GLY 29 -8.644 7.266 -0.451 218 NH1 ARG 30 NH1 ARG 30 -8.859 2.988 2.283 219 NH2 ARG 30 NH2 ARG 30 -10.536 1.736 3.169 220 H ARG 30 H ARG 30 -9.538 5.624 -1.586 221 HA ARG 30 HA ARG 30 -8.666 2.854 -0.986 222 1HB ARG 30 2HB ARG 30 -11.054 3.714 -2.616 223 2HB ARG 30 1HB ARG 30 -10.742 2.127 -1.914 224 1HG ARG 30 2HG ARG 30 -10.662 4.315 0.050 225 2HG ARG 30 1HG ARG 30 -12.236 4.110 -0.717 226 1HD ARG 30 2HD ARG 30 -12.207 2.682 1.217 227 2HD ARG 30 1HD ARG 30 -12.059 1.637 -0.195 228 HE ARG 30 HE ARG 30 -9.734 1.268 0.371 229 1HH1 ARG 30 2HH1 ARG 30 -8.371 3.342 1.482 230 2HH1 ARG 30 1HH1 ARG 30 -8.550 3.237 3.203 231 1HH2 ARG 30 1HH2 ARG 30 -11.327 1.134 3.043 232 2HH2 ARG 30 2HH2 ARG 30 -10.240 1.981 4.093 233 HA PRO 31 HA PRO 31 -8.119 3.350 -5.757 234 1HB PRO 31 2HB PRO 31 -6.552 5.518 -6.410 235 2HB PRO 31 1HB PRO 31 -8.323 5.520 -6.477 236 1HG PRO 31 2HG PRO 31 -6.516 6.757 -4.446 237 2HG PRO 31 1HG PRO 31 -8.136 7.257 -4.962 238 1HD PRO 31 2HD PRO 31 -7.552 5.873 -2.593 239 2HD PRO 31 1HD PRO 31 -9.159 5.992 -3.343 240 H VAL 32 H VAL 32 -5.568 4.702 -3.629 241 HA VAL 32 HA VAL 32 -3.679 2.740 -4.851 242 HB VAL 32 HB VAL 32 -2.894 5.000 -3.011 243 1HG1 VAL 32 1HG1 VAL 32 -1.363 3.047 -3.850 244 2HG1 VAL 32 3HG1 VAL 32 -1.374 3.929 -5.376 245 3HG1 VAL 32 2HG1 VAL 32 -0.754 4.699 -3.918 246 1HG2 VAL 32 2HG2 VAL 32 -4.147 5.255 -5.587 247 2HG2 VAL 32 1HG2 VAL 32 -3.508 6.529 -4.550 248 3HG2 VAL 32 3HG2 VAL 32 -2.458 5.739 -5.725 249 H LYS 33 H LYS 33 -2.334 1.482 -3.327 250 HA LYS 33 HA LYS 33 -3.478 1.364 -0.574 251 1HB LYS 33 2HB LYS 33 -3.041 -0.916 -2.507 252 2HB LYS 33 1HB LYS 33 -3.186 -1.172 -0.768 253 1HG LYS 33 2HG LYS 33 -5.421 -0.653 -0.736 254 2HG LYS 33 1HG LYS 33 -5.271 0.529 -2.037 255 1HD LYS 33 2HD LYS 33 -4.618 -1.889 -3.257 256 2HD LYS 33 1HD LYS 33 -5.959 -2.304 -2.187 257 1HE LYS 33 2HE LYS 33 -7.039 -1.608 -4.167 258 2HE LYS 33 1HE LYS 33 -7.095 -0.171 -3.144 259 1HZ LYS 33 1HZ LYS 33 -4.683 -0.036 -4.444 260 2HZ LYS 33 3HZ LYS 33 -5.771 -0.562 -5.633 261 3HZ LYS 33 2HZ LYS 33 -6.072 0.881 -4.790 262 H CYS 34 H CYS 34 -2.010 0.165 0.939 263 HA CYS 34 HA CYS 34 0.801 0.892 0.370 264 1HB CYS 34 2HB CYS 34 -0.716 0.073 2.845 265 2HB CYS 34 1HB CYS 34 1.046 0.053 2.821 266 H CYS 35 H CYS 35 2.404 -0.666 0.062 267 HA CYS 35 HA CYS 35 1.575 -3.516 0.383 268 1HB CYS 35 2HB CYS 35 2.754 -2.159 -2.035 269 2HB CYS 35 1HB CYS 35 2.973 -3.887 -1.768 270 NH1 ARG 36 NH2 ARG 36 5.843 -1.594 7.358 271 NH2 ARG 36 NH1 ARG 36 5.074 -3.686 7.805 272 H ARG 36 H ARG 36 3.120 -4.753 1.369 273 HA ARG 36 HA ARG 36 5.949 -3.923 1.254 274 1HB ARG 36 2HB ARG 36 4.487 -2.997 3.364 275 2HB ARG 36 1HB ARG 36 5.046 -4.545 3.999 276 1HG ARG 36 2HG ARG 36 7.351 -3.969 3.571 277 2HG ARG 36 1HG ARG 36 6.876 -2.511 2.698 278 1HD ARG 36 2HD ARG 36 7.581 -1.926 4.970 279 2HD ARG 36 1HD ARG 36 5.854 -1.625 4.779 280 HE ARG 36 HE ARG 36 6.575 -4.262 5.886 281 1HH1 ARG 36 1HH2 ARG 36 6.360 -0.965 6.774 282 2HH1 ARG 36 2HH2 ARG 36 5.394 -1.248 8.183 283 1HH2 ARG 36 2HH1 ARG 36 5.004 -4.656 7.559 284 2HH2 ARG 36 1HH1 ARG 36 4.628 -3.350 8.635 285 H SER 37 H SER 37 7.369 -5.655 2.030 286 HA SER 37 HA SER 37 6.232 -8.292 1.466 287 1HB SER 37 2HB SER 37 8.941 -8.299 2.528 288 2HB SER 37 1HB SER 37 8.366 -8.807 0.942 289 HG SER 37 HG SER 37 9.780 -7.003 0.821 290 CH2 TRP 38 CH2 TRP 38 10.667 -3.472 4.156 291 H TRP 38 HN TRP 38 7.360 -6.482 4.274 292 HA TRP 38 HA TRP 38 6.502 -8.773 5.992 293 1HB TRP 38 2HB TRP 38 8.112 -8.029 7.656 294 2HB TRP 38 1HB TRP 38 8.952 -8.226 6.119 295 HD1 TRP 38 HD1 TRP 38 7.925 -5.639 8.664 296 HE1 TRP 38 HE1 TRP 38 8.937 -3.357 8.023 297 HE3 TRP 38 HE3 TRP 38 9.705 -6.740 4.008 298 HZ2 TRP 38 HZ2 TRP 38 10.320 -2.156 5.825 299 HZ3 TRP 38 HZ3 TRP 38 10.863 -5.011 2.663 300 HH2 TRP 38 HH2 TRP 38 11.173 -2.723 3.566 Start of MODEL 2 Raw file had 300 H/Q atoms Start of MODEL 2 1 1H ALA 1 2H ALA 1 5.067 10.235 12.480 2 2H ALA 1 1H ALA 1 6.318 10.839 13.458 3 3H ALA 1 3H ALA 1 5.506 11.872 12.385 4 HA ALA 1 HA ALA 1 6.816 11.349 10.701 5 1HB ALA 1 3HB ALA 1 8.216 10.527 13.118 6 2HB ALA 1 2HB ALA 1 8.734 9.584 11.721 7 3HB ALA 1 1HB ALA 1 8.845 11.343 11.685 8 HA PRO 2 HA PRO 2 6.670 6.639 10.183 9 1HB PRO 2 2HB PRO 2 6.020 5.086 12.358 10 2HB PRO 2 1HB PRO 2 7.679 5.551 11.944 11 1HG PRO 2 2HG PRO 2 5.928 6.587 14.124 12 2HG PRO 2 1HG PRO 2 7.697 6.531 14.033 13 1HD PRO 2 2HD PRO 2 6.085 8.812 13.588 14 2HD PRO 2 1HD PRO 2 7.808 8.652 13.190 15 H LEU 3 H LEU 3 4.685 7.521 9.156 16 HA LEU 3 HA LEU 3 2.141 7.160 10.578 17 1HB LEU 3 2HB LEU 3 3.041 8.376 8.037 18 2HB LEU 3 1HB LEU 3 1.462 7.594 7.958 19 HG LEU 3 HG LEU 3 1.340 10.008 8.623 20 1HD1 LEU 3 3HD1 LEU 3 0.260 7.714 10.122 21 2HD1 LEU 3 2HD1 LEU 3 0.219 9.234 11.013 22 3HD1 LEU 3 1HD1 LEU 3 -0.574 9.109 9.443 23 1HD2 LEU 3 3HD2 LEU 3 3.553 9.694 10.004 24 2HD2 LEU 3 2HD2 LEU 3 2.314 10.799 10.600 25 3HD2 LEU 3 1HD2 LEU 3 2.459 9.182 11.290 26 H SER 4 H SER 4 0.400 5.975 9.032 27 HA SER 4 HA SER 4 1.008 3.210 9.096 28 1HB SER 4 2HB SER 4 -0.956 3.943 7.056 29 2HB SER 4 1HB SER 4 -1.174 3.006 8.532 30 HG SER 4 HG SER 4 -2.149 5.279 8.228 31 H CYS 5 H CYS 5 1.407 1.737 7.322 32 HA CYS 5 HA CYS 5 2.342 1.063 5.282 33 1HB CYS 5 2HB CYS 5 2.247 3.919 4.316 34 2HB CYS 5 1HB CYS 5 2.151 2.434 3.372 35 H GLY 6 H GLY 6 3.566 4.389 5.901 36 1HA GLY 6 2HA GLY 6 6.244 3.805 5.137 37 2HA GLY 6 1HA GLY 6 5.766 5.140 6.187 38 NH1 ARG 7 NH1 ARG 7 2.559 4.900 13.672 39 NH2 ARG 7 NH2 ARG 7 2.099 2.937 14.723 40 H ARG 7 H ARG 7 4.710 3.819 8.370 41 HA ARG 7 HA ARG 7 7.077 3.013 9.772 42 1HB ARG 7 2HB ARG 7 5.648 2.615 11.643 43 2HB ARG 7 1HB ARG 7 4.947 3.984 10.781 44 1HG ARG 7 2HG ARG 7 3.526 2.218 9.533 45 2HG ARG 7 1HG ARG 7 4.010 1.119 10.827 46 1HD ARG 7 2HD ARG 7 2.468 3.708 11.080 47 2HD ARG 7 1HD ARG 7 1.942 2.088 11.533 48 HE ARG 7 HE ARG 7 4.247 2.597 13.057 49 1HH1 ARG 7 2HH1 ARG 7 3.000 5.399 12.921 50 2HH1 ARG 7 1HH1 ARG 7 2.033 5.401 14.362 51 1HH2 ARG 7 1HH2 ARG 7 2.188 1.939 14.773 52 2HH2 ARG 7 2HH2 ARG 7 1.571 3.425 15.421 53 H ASN 8 H ASN 8 4.640 1.216 7.990 54 HA ASN 8 HA ASN 8 5.565 -1.360 9.052 55 1HB ASN 8 2HB ASN 8 3.726 -0.846 6.702 56 2HB ASN 8 1HB ASN 8 3.892 -2.346 7.617 57 1HD2 ASN 8 2HD2 ASN 8 2.007 -1.134 10.427 58 2HD2 ASN 8 1HD2 ASN 8 3.232 -2.224 9.987 59 H GLY 9 H GLY 9 6.528 0.783 6.565 60 1HA GLY 9 2HA GLY 9 8.471 0.475 5.217 61 2HA GLY 9 1HA GLY 9 8.401 -1.256 5.551 62 H GLY 10 H GLY 10 5.347 -0.005 4.694 63 1HA GLY 10 2HA GLY 10 5.614 -1.286 2.033 64 2HA GLY 10 1HA GLY 10 4.094 -0.899 2.840 65 H VAL 11 H VAL 11 4.811 -0.148 0.131 66 HA VAL 11 HA VAL 11 4.945 2.823 0.458 67 HB VAL 11 HB VAL 11 5.543 2.606 -2.115 68 1HG1 VAL 11 1HG1 VAL 11 7.150 2.483 0.361 69 2HG1 VAL 11 3HG1 VAL 11 8.010 1.997 -1.100 70 3HG1 VAL 11 2HG1 VAL 11 7.268 3.593 -1.003 71 1HG2 VAL 11 3HG2 VAL 11 5.188 0.140 -2.148 72 2HG2 VAL 11 2HG2 VAL 11 6.838 0.576 -2.591 73 3HG2 VAL 11 1HG2 VAL 11 6.495 -0.045 -0.979 74 H CYS 12 H CYS 12 3.575 4.048 -1.061 75 HA CYS 12 HA CYS 12 0.937 2.833 -1.303 76 1HB CYS 12 2HB CYS 12 2.052 5.530 -2.112 77 2HB CYS 12 1HB CYS 12 0.371 5.069 -2.368 78 H ILE 13 H ILE 13 1.124 1.163 -2.850 79 HA ILE 13 HA ILE 13 2.065 1.945 -5.560 80 HB ILE 13 HB ILE 13 1.205 -0.839 -4.861 81 1HG1 ILE 13 2HG1 ILE 13 3.728 0.553 -3.928 82 2HG1 ILE 13 1HG1 ILE 13 2.568 -0.350 -2.954 83 1HG2 ILE 13 3HG2 ILE 13 3.116 0.527 -6.732 84 2HG2 ILE 13 2HG2 ILE 13 3.393 -1.158 -6.297 85 3HG2 ILE 13 1HG2 ILE 13 1.889 -0.689 -7.085 86 1HD1 ILE 13 2HD1 ILE 13 3.211 -2.324 -4.590 87 2HD1 ILE 13 1HD1 ILE 13 4.677 -1.373 -4.820 88 3HD1 ILE 13 3HD1 ILE 13 4.238 -1.942 -3.209 89 HA PRO 14 HA PRO 14 -2.251 2.259 -6.585 90 1HB PRO 14 2HB PRO 14 -1.801 3.144 -9.150 91 2HB PRO 14 1HB PRO 14 -1.713 4.191 -7.723 92 1HG PRO 14 2HG PRO 14 0.505 3.092 -9.382 93 2HG PRO 14 1HG PRO 14 0.470 4.553 -8.381 94 1HD PRO 14 2HD PRO 14 1.673 2.080 -7.681 95 2HD PRO 14 1HD PRO 14 1.365 3.445 -6.587 96 H ILE 15 H ILE 15 -3.568 1.429 -8.576 97 HA ILE 15 HA ILE 15 -4.274 -0.454 -9.771 98 HB ILE 15 HB ILE 15 -1.406 -0.902 -10.569 99 1HG1 ILE 15 2HG1 ILE 15 -2.954 1.598 -10.792 100 2HG1 ILE 15 1HG1 ILE 15 -1.219 1.331 -10.971 101 1HG2 ILE 15 1HG2 ILE 15 -3.764 -1.989 -11.402 102 2HG2 ILE 15 3HG2 ILE 15 -3.615 -0.644 -12.531 103 3HG2 ILE 15 2HG2 ILE 15 -2.336 -1.853 -12.424 104 1HD1 ILE 15 1HD1 ILE 15 -1.836 0.223 -13.232 105 2HD1 ILE 15 3HD1 ILE 15 -3.393 1.024 -13.035 106 3HD1 ILE 15 2HD1 ILE 15 -1.915 1.981 -13.129 107 NH1 ARG 16 NH2 ARG 16 -0.540 -8.562 -8.181 108 NH2 ARG 16 NH1 ARG 16 0.259 -9.446 -10.119 109 H ARG 16 H ARG 16 -1.783 -2.584 -10.033 110 HA ARG 16 HA ARG 16 -2.628 -3.945 -7.521 111 1HB ARG 16 2HB ARG 16 -1.818 -6.021 -8.609 112 2HB ARG 16 1HB ARG 16 -3.064 -5.226 -9.571 113 1HG ARG 16 2HG ARG 16 -1.644 -5.069 -11.310 114 2HG ARG 16 1HG ARG 16 -0.511 -4.151 -10.316 115 1HD ARG 16 2HD ARG 16 0.402 -6.320 -11.287 116 2HD ARG 16 1HD ARG 16 0.565 -6.144 -9.540 117 HE ARG 16 HE ARG 16 -1.827 -7.588 -10.528 118 1HH1 ARG 16 1HH2 ARG 16 -1.041 -7.840 -7.700 119 2HH1 ARG 16 2HH2 ARG 16 -0.142 -9.320 -7.662 120 1HH2 ARG 16 2HH1 ARG 16 0.365 -9.400 -11.114 121 2HH2 ARG 16 1HH1 ARG 16 0.660 -10.212 -9.610 122 H CYS 17 H CYS 17 -0.866 -5.261 -6.457 123 HA CYS 17 HA CYS 17 1.720 -3.772 -6.624 124 1HB CYS 17 2HB CYS 17 0.779 -5.336 -4.218 125 2HB CYS 17 1HB CYS 17 1.983 -4.047 -4.291 126 HA PRO 18 HA PRO 18 3.650 -7.556 -7.682 127 1HB PRO 18 2HB PRO 18 6.174 -7.039 -6.716 128 2HB PRO 18 1HB PRO 18 5.520 -6.315 -8.197 129 1HG PRO 18 2HG PRO 18 5.919 -5.071 -5.513 130 2HG PRO 18 1HG PRO 18 5.894 -4.307 -7.111 131 1HD PRO 18 2HD PRO 18 3.776 -4.283 -5.241 132 2HD PRO 18 1HD PRO 18 3.652 -3.846 -6.960 133 H VAL 19 H VAL 19 4.942 -9.394 -6.676 134 HA VAL 19 HA VAL 19 3.755 -10.218 -4.198 135 HB VAL 19 HB VAL 19 5.356 -12.122 -4.337 136 1HG1 VAL 19 2HG1 VAL 19 3.220 -11.669 -5.895 137 2HG1 VAL 19 1HG1 VAL 19 4.455 -11.727 -7.152 138 3HG1 VAL 19 3HG1 VAL 19 4.221 -13.108 -6.080 139 1HG2 VAL 19 1HG2 VAL 19 6.741 -10.203 -6.053 140 2HG2 VAL 19 3HG2 VAL 19 7.361 -11.659 -5.279 141 3HG2 VAL 19 2HG2 VAL 19 6.544 -11.770 -6.836 142 HA PRO 20 HA PRO 20 4.355 -11.684 -2.702 143 1HB PRO 20 2HB PRO 20 4.084 -11.533 0.028 144 2HB PRO 20 1HB PRO 20 5.416 -12.377 -0.780 145 1HG PRO 20 2HG PRO 20 5.451 -9.772 0.660 146 2HG PRO 20 1HG PRO 20 6.779 -10.902 0.355 147 1HD PRO 20 2HD PRO 20 6.261 -8.487 -1.058 148 2HD PRO 20 1HD PRO 20 7.432 -9.744 -1.509 149 H MET 21 H MET 21 3.820 -8.461 -2.630 150 HA MET 21 HA MET 21 1.909 -7.133 -2.468 151 1HB MET 21 2HB MET 21 1.041 -9.108 -3.867 152 2HB MET 21 1HB MET 21 0.326 -9.706 -2.368 153 1HG MET 21 2HG MET 21 -1.302 -8.124 -2.375 154 2HG MET 21 1HG MET 21 -0.189 -6.851 -2.884 155 1HE MET 21 2HE MET 21 -2.758 -9.349 -3.625 156 2HE MET 21 1HE MET 21 -2.812 -9.605 -5.367 157 3HE MET 21 3HE MET 21 -1.515 -10.326 -4.403 158 NH1 ARG 22 NH1 ARG 22 3.997 -11.532 2.552 159 NH2 ARG 22 NH2 ARG 22 6.059 -11.284 3.474 160 H ARG 22 H ARG 22 3.060 -7.155 -0.134 161 HA ARG 22 HA ARG 22 1.247 -8.249 1.926 162 1HB ARG 22 2HB ARG 22 3.845 -8.185 2.042 163 2HB ARG 22 1HB ARG 22 3.638 -6.483 2.445 164 1HG ARG 22 2HG ARG 22 3.389 -7.176 4.588 165 2HG ARG 22 1HG ARG 22 1.791 -7.729 4.088 166 1HD ARG 22 2HD ARG 22 3.356 -9.439 5.252 167 2HD ARG 22 1HD ARG 22 2.512 -9.948 3.791 168 HE ARG 22 HE ARG 22 5.214 -8.843 3.370 169 1HH1 ARG 22 2HH1 ARG 22 3.095 -11.156 2.330 170 2HH1 ARG 22 1HH1 ARG 22 4.224 -12.469 2.285 171 1HH2 ARG 22 1HH2 ARG 22 6.732 -10.717 3.956 172 2HH2 ARG 22 2HH2 ARG 22 6.295 -12.219 3.210 173 H GLN 23 H GLN 23 -0.621 -6.939 1.526 174 HA GLN 23 HA GLN 23 -0.442 -4.049 1.431 175 1HB GLN 23 2HB GLN 23 -2.497 -6.060 1.137 176 2HB GLN 23 1HB GLN 23 -3.055 -4.775 2.209 177 1HG GLN 23 2HG GLN 23 -3.418 -3.477 0.412 178 2HG GLN 23 1HG GLN 23 -1.686 -3.509 0.073 179 1HE2 GLN 23 2HE2 GLN 23 -4.150 -6.116 -1.942 180 2HE2 GLN 23 1HE2 GLN 23 -4.660 -5.473 -0.456 181 H ILE 24 H ILE 24 -0.183 -2.729 3.143 182 HA ILE 24 HA ILE 24 -1.138 -3.674 5.815 183 HB ILE 24 HB ILE 24 0.809 -2.474 6.816 184 1HG1 ILE 24 2HG1 ILE 24 0.996 -1.281 4.335 185 2HG1 ILE 24 1HG1 ILE 24 2.252 -1.237 5.571 186 1HG2 ILE 24 1HG2 ILE 24 1.379 -4.677 4.818 187 2HG2 ILE 24 3HG2 ILE 24 2.552 -4.129 6.015 188 3HG2 ILE 24 2HG2 ILE 24 1.031 -4.853 6.537 189 1HD1 ILE 24 2HD1 ILE 24 2.100 -3.574 3.691 190 2HD1 ILE 24 1HD1 ILE 24 2.851 -2.074 3.159 191 3HD1 ILE 24 3HD1 ILE 24 3.496 -2.933 4.555 192 H GLY 25 H GLY 25 -2.502 -1.973 3.859 193 1HA GLY 25 2HA GLY 25 -3.794 -0.081 5.228 194 2HA GLY 25 1HA GLY 25 -2.249 0.744 5.006 195 H THR 26 H THR 26 -4.163 2.106 3.863 196 HA THR 26 HA THR 26 -4.026 1.357 0.974 197 HB THR 26 HB THR 26 -6.282 2.512 0.789 198 HG1 THR 26 HG1 THR 26 -6.709 3.563 2.569 199 1HG2 THR 26 2HG2 THR 26 -5.678 -0.081 2.085 200 2HG2 THR 26 1HG2 THR 26 -7.340 0.484 2.254 201 3HG2 THR 26 3HG2 THR 26 -6.643 0.262 0.649 202 H CYS 27 H CYS 27 -4.278 3.328 -0.460 203 HA CYS 27 HA CYS 27 -3.312 5.811 0.884 204 1HB CYS 27 2HB CYS 27 -2.178 4.572 -1.639 205 2HB CYS 27 1HB CYS 27 -1.732 6.153 -1.003 206 H PHE 28 H PHE 28 -4.408 7.587 0.217 207 HA PHE 28 HA PHE 28 -5.949 8.910 -0.944 208 1HB PHE 28 2HB PHE 28 -5.075 7.327 -3.371 209 2HB PHE 28 1HB PHE 28 -5.723 8.968 -3.334 210 HD1 PHE 28 HD2 PHE 28 -4.394 10.656 -1.773 211 HD2 PHE 28 HD1 PHE 28 -2.761 7.050 -3.437 212 HE1 PHE 28 HE2 PHE 28 -2.103 11.554 -1.475 213 HE2 PHE 28 HE1 PHE 28 -0.470 7.948 -3.139 214 HZ PHE 28 HZ PHE 28 -0.141 10.201 -2.157 215 H GLY 29 H GLY 29 -6.934 6.405 0.205 216 1HA GLY 29 2HA GLY 29 -9.224 5.658 0.191 217 2HA GLY 29 1HA GLY 29 -9.347 6.157 -1.496 218 NH1 ARG 30 NH1 ARG 30 -11.083 -1.502 -4.078 219 NH2 ARG 30 NH2 ARG 30 -13.201 -1.850 -3.343 220 H ARG 30 H ARG 30 -9.829 4.298 -2.587 221 HA ARG 30 HA ARG 30 -8.335 1.836 -1.889 222 1HB ARG 30 2HB ARG 30 -10.847 2.321 -3.480 223 2HB ARG 30 1HB ARG 30 -10.058 0.747 -3.380 224 1HG ARG 30 2HG ARG 30 -10.187 0.936 -0.865 225 2HG ARG 30 1HG ARG 30 -11.182 2.376 -1.087 226 1HD ARG 30 2HD ARG 30 -12.013 -0.351 -1.137 227 2HD ARG 30 1HD ARG 30 -12.998 1.090 -1.391 228 HE ARG 30 HE ARG 30 -12.430 0.902 -3.827 229 1HH1 ARG 30 1HH1 ARG 30 -11.019 -2.460 -4.362 230 2HH1 ARG 30 2HH1 ARG 30 -10.303 -0.890 -4.214 231 1HH2 ARG 30 1HH2 ARG 30 -14.038 -1.502 -2.915 232 2HH2 ARG 30 2HH2 ARG 30 -13.148 -2.810 -3.623 233 HA PRO 31 HA PRO 31 -7.366 2.635 -6.537 234 1HB PRO 31 2HB PRO 31 -6.062 5.036 -6.868 235 2HB PRO 31 1HB PRO 31 -7.796 4.810 -7.161 236 1HG PRO 31 2HG PRO 31 -6.436 6.141 -4.862 237 2HG PRO 31 1HG PRO 31 -8.047 6.437 -5.538 238 1HD PRO 31 2HD PRO 31 -7.504 4.977 -3.195 239 2HD PRO 31 1HD PRO 31 -9.033 4.951 -4.100 240 H VAL 32 H VAL 32 -5.356 4.222 -4.035 241 HA VAL 32 HA VAL 32 -3.061 2.570 -4.994 242 HB VAL 32 HB VAL 32 -2.909 4.960 -3.148 243 1HG1 VAL 32 1HG1 VAL 32 -0.984 3.364 -4.830 244 2HG1 VAL 32 3HG1 VAL 32 -0.598 5.009 -4.332 245 3HG1 VAL 32 2HG1 VAL 32 -0.876 3.762 -3.117 246 1HG2 VAL 32 1HG2 VAL 32 -2.877 4.859 -6.177 247 2HG2 VAL 32 3HG2 VAL 32 -3.981 5.776 -5.152 248 3HG2 VAL 32 2HG2 VAL 32 -2.281 6.232 -5.246 249 H LYS 33 H LYS 33 -1.891 1.360 -3.378 250 HA LYS 33 HA LYS 33 -3.228 1.216 -0.713 251 1HB LYS 33 2HB LYS 33 -2.444 -1.147 -2.446 252 2HB LYS 33 1HB LYS 33 -3.064 -1.252 -0.798 253 1HG LYS 33 2HG LYS 33 -5.206 -0.856 -1.446 254 2HG LYS 33 1HG LYS 33 -4.725 0.369 -2.618 255 1HD LYS 33 2HD LYS 33 -3.816 -2.279 -3.412 256 2HD LYS 33 1HD LYS 33 -5.566 -2.233 -3.198 257 1HE LYS 33 2HE LYS 33 -5.368 -1.522 -5.408 258 2HE LYS 33 1HE LYS 33 -5.382 0.020 -4.552 259 1HZ LYS 33 2HZ LYS 33 -2.883 -1.428 -5.215 260 2HZ LYS 33 1HZ LYS 33 -3.579 -0.275 -6.246 261 3HZ LYS 33 3HZ LYS 33 -3.052 0.182 -4.705 262 H CYS 34 H CYS 34 -1.830 0.206 0.938 263 HA CYS 34 HA CYS 34 0.999 0.930 0.481 264 1HB CYS 34 2HB CYS 34 -0.314 -0.108 3.009 265 2HB CYS 34 1HB CYS 34 1.244 0.707 2.878 266 H CYS 35 H CYS 35 1.457 -0.859 -0.985 267 HA CYS 35 HA CYS 35 1.294 -3.565 0.217 268 1HB CYS 35 2HB CYS 35 2.293 -2.911 -2.554 269 2HB CYS 35 1HB CYS 35 1.583 -4.417 -1.969 270 NH1 ARG 36 NH2 ARG 36 6.781 -5.156 6.972 271 NH2 ARG 36 NH1 ARG 36 7.180 -7.108 5.883 272 H ARG 36 H ARG 36 3.112 -4.767 0.695 273 HA ARG 36 HA ARG 36 5.705 -3.291 0.604 274 1HB ARG 36 2HB ARG 36 4.485 -4.350 2.778 275 2HB ARG 36 1HB ARG 36 5.415 -5.750 2.247 276 1HG ARG 36 2HG ARG 36 7.466 -4.654 2.511 277 2HG ARG 36 1HG ARG 36 6.728 -3.053 2.443 278 1HD ARG 36 2HD ARG 36 7.442 -3.753 4.758 279 2HD ARG 36 1HD ARG 36 5.733 -3.342 4.625 280 HE ARG 36 HE ARG 36 5.467 -5.942 4.330 281 1HH1 ARG 36 1HH2 ARG 36 6.413 -4.223 6.975 282 2HH1 ARG 36 2HH2 ARG 36 7.213 -5.522 7.798 283 1HH2 ARG 36 2HH1 ARG 36 7.117 -7.666 5.052 284 2HH2 ARG 36 1HH1 ARG 36 7.615 -7.483 6.702 285 H SER 37 H SER 37 7.578 -4.478 -0.091 286 HA SER 37 HA SER 37 6.903 -6.691 -1.948 287 1HB SER 37 2HB SER 37 9.688 -5.810 -1.899 288 2HB SER 37 1HB SER 37 8.559 -5.881 -3.250 289 HG SER 37 HG SER 37 9.011 -3.739 -2.868 290 CH2 TRP 38 CH2 TRP 38 9.989 -2.543 1.941 291 H TRP 38 HN TRP 38 7.299 -6.800 1.139 292 HA TRP 38 HA TRP 38 8.638 -9.369 1.144 293 1HB TRP 38 2HB TRP 38 10.480 -8.755 2.646 294 2HB TRP 38 1HB TRP 38 10.606 -7.845 1.142 295 HD1 TRP 38 HD1 TRP 38 9.879 -7.449 4.844 296 HE1 TRP 38 HE1 TRP 38 9.834 -4.939 5.431 297 HE3 TRP 38 HE3 TRP 38 10.095 -5.446 0.157 298 HZ2 TRP 38 HZ2 TRP 38 9.883 -2.414 4.087 299 HZ3 TRP 38 HZ3 TRP 38 10.094 -2.990 -0.162 300 HH2 TRP 38 HH2 TRP 38 9.987 -1.472 1.795 Start of MODEL 3 Raw file had 300 H/Q atoms Start of MODEL 3 1 1H ALA 1 3H ALA 1 2.224 11.752 -7.198 2 2H ALA 1 2H ALA 1 0.700 12.509 -7.184 3 3H ALA 1 1H ALA 1 2.086 13.372 -6.718 4 HA ALA 1 HA ALA 1 1.299 12.875 -4.665 5 1HB ALA 1 3HB ALA 1 -0.392 11.194 -6.111 6 2HB ALA 1 2HB ALA 1 0.476 10.096 -5.039 7 3HB ALA 1 1HB ALA 1 -0.433 11.449 -4.366 8 HA PRO 2 HA PRO 2 4.890 10.665 -3.468 9 1HB PRO 2 2HB PRO 2 4.276 10.222 -0.824 10 2HB PRO 2 1HB PRO 2 4.771 11.798 -1.465 11 1HG PRO 2 2HG PRO 2 2.058 10.876 -0.639 12 2HG PRO 2 1HG PRO 2 2.720 12.518 -0.681 13 1HD PRO 2 2HD PRO 2 0.967 11.391 -2.595 14 2HD PRO 2 1HD PRO 2 1.897 12.892 -2.787 15 H LEU 3 H LEU 3 5.455 8.534 -3.749 16 HA LEU 3 HA LEU 3 3.345 6.480 -3.419 17 1HB LEU 3 2HB LEU 3 5.626 6.843 -5.161 18 2HB LEU 3 1HB LEU 3 5.723 5.281 -4.345 19 HG LEU 3 HG LEU 3 3.426 4.754 -5.055 20 1HD1 LEU 3 3HD1 LEU 3 2.997 7.402 -5.214 21 2HD1 LEU 3 2HD1 LEU 3 3.373 7.092 -6.908 22 3HD1 LEU 3 1HD1 LEU 3 2.035 6.244 -6.131 23 1HD2 LEU 3 2HD2 LEU 3 5.710 5.071 -6.759 24 2HD2 LEU 3 1HD2 LEU 3 4.419 3.875 -6.875 25 3HD2 LEU 3 3HD2 LEU 3 4.259 5.428 -7.697 26 H SER 4 H SER 4 5.124 7.813 -1.205 27 HA SER 4 HA SER 4 6.299 5.308 -0.113 28 1HB SER 4 2HB SER 4 6.740 7.698 1.476 29 2HB SER 4 1HB SER 4 7.921 6.624 0.731 30 HG SER 4 HG SER 4 7.921 8.810 -0.097 31 H CYS 5 H CYS 5 4.925 4.216 1.209 32 HA CYS 5 HA CYS 5 2.770 5.690 2.602 33 1HB CYS 5 2HB CYS 5 2.292 3.519 1.447 34 2HB CYS 5 1HB CYS 5 3.382 2.719 2.578 35 H GLY 6 H GLY 6 4.345 6.817 4.000 36 1HA GLY 6 2HA GLY 6 6.072 5.385 5.794 37 2HA GLY 6 1HA GLY 6 5.563 7.061 5.991 38 NH1 ARG 7 NH2 ARG 7 -1.806 4.112 5.039 39 NH2 ARG 7 NH1 ARG 7 -3.185 5.837 4.511 40 H ARG 7 H ARG 7 2.657 6.131 5.890 41 HA ARG 7 HA ARG 7 2.164 6.019 8.666 42 1HB ARG 7 2HB ARG 7 0.484 4.990 6.363 43 2HB ARG 7 1HB ARG 7 -0.098 5.145 8.021 44 1HG ARG 7 2HG ARG 7 0.071 7.498 7.989 45 2HG ARG 7 1HG ARG 7 1.147 7.490 6.590 46 1HD ARG 7 2HD ARG 7 -1.442 8.059 6.328 47 2HD ARG 7 1HD ARG 7 -0.578 7.152 5.087 48 HE ARG 7 HE ARG 7 -2.103 5.730 7.231 49 1HH1 ARG 7 1HH2 ARG 7 -1.109 3.708 5.635 50 2HH1 ARG 7 2HH2 ARG 7 -2.143 3.599 4.247 51 1HH2 ARG 7 2HH1 ARG 7 -3.541 6.752 4.703 52 2HH2 ARG 7 1HH1 ARG 7 -3.525 5.324 3.719 53 H ASN 8 H ASN 8 2.310 3.326 6.317 54 HA ASN 8 HA ASN 8 2.437 1.468 8.652 55 1HB ASN 8 2HB ASN 8 1.837 0.761 5.771 56 2HB ASN 8 1HB ASN 8 1.624 -0.262 7.193 57 1HD2 ASN 8 2HD2 ASN 8 -1.409 1.332 8.214 58 2HD2 ASN 8 1HD2 ASN 8 -0.106 0.386 8.751 59 H GLY 9 H GLY 9 4.540 3.043 6.726 60 1HA GLY 9 2HA GLY 9 6.788 2.643 6.212 61 2HA GLY 9 1HA GLY 9 6.684 1.203 7.227 62 H GLY 10 H GLY 10 5.051 2.152 4.185 63 1HA GLY 10 2HA GLY 10 6.326 -0.164 2.840 64 2HA GLY 10 1HA GLY 10 4.562 -0.132 2.907 65 H VAL 11 H VAL 11 4.716 -0.012 0.494 66 HA VAL 11 HA VAL 11 5.321 2.785 -0.387 67 HB VAL 11 HB VAL 11 5.229 1.243 -2.699 68 1HG1 VAL 11 1HG1 VAL 11 7.630 2.028 -1.018 69 2HG1 VAL 11 3HG1 VAL 11 7.667 1.634 -2.738 70 3HG1 VAL 11 2HG1 VAL 11 6.805 3.066 -2.179 71 1HG2 VAL 11 2HG2 VAL 11 5.271 -0.819 -1.325 72 2HG2 VAL 11 1HG2 VAL 11 6.758 -0.642 -2.254 73 3HG2 VAL 11 3HG2 VAL 11 6.743 -0.256 -0.534 74 H CYS 12 H CYS 12 3.723 3.854 -1.539 75 HA CYS 12 HA CYS 12 1.026 2.708 -1.388 76 1HB CYS 12 2HB CYS 12 2.124 5.380 -2.291 77 2HB CYS 12 1HB CYS 12 0.420 4.959 -2.459 78 H ILE 13 H ILE 13 1.276 0.959 -2.935 79 HA ILE 13 HA ILE 13 1.743 1.792 -5.747 80 HB ILE 13 HB ILE 13 1.277 -1.035 -4.808 81 1HG1 ILE 13 2HG1 ILE 13 3.883 0.526 -4.767 82 2HG1 ILE 13 1HG1 ILE 13 3.035 -0.116 -3.360 83 1HG2 ILE 13 1HG2 ILE 13 2.610 0.319 -7.151 84 2HG2 ILE 13 3HG2 ILE 13 2.975 -1.356 -6.738 85 3HG2 ILE 13 2HG2 ILE 13 1.328 -0.892 -7.165 86 1HD1 ILE 13 2HD1 ILE 13 3.228 -2.406 -4.621 87 2HD1 ILE 13 1HD1 ILE 13 4.520 -1.600 -5.511 88 3HD1 ILE 13 3HD1 ILE 13 4.632 -1.777 -3.760 89 HA PRO 14 HA PRO 14 -2.672 1.685 -6.257 90 1HB PRO 14 2HB PRO 14 -2.618 2.474 -8.888 91 2HB PRO 14 1HB PRO 14 -2.434 3.596 -7.528 92 1HG PRO 14 2HG PRO 14 -0.363 2.583 -9.416 93 2HG PRO 14 1HG PRO 14 -0.385 4.083 -8.474 94 1HD PRO 14 2HD PRO 14 1.080 1.731 -7.846 95 2HD PRO 14 1HD PRO 14 0.825 3.129 -6.779 96 H ILE 15 H ILE 15 -4.104 0.740 -8.187 97 HA ILE 15 HA ILE 15 -4.808 -1.249 -9.207 98 HB ILE 15 HB ILE 15 -2.021 -1.666 -10.232 99 1HG1 ILE 15 2HG1 ILE 15 -3.787 0.729 -10.790 100 2HG1 ILE 15 1HG1 ILE 15 -2.093 0.724 -10.299 101 1HG2 ILE 15 3HG2 ILE 15 -4.337 -2.822 -10.880 102 2HG2 ILE 15 2HG2 ILE 15 -4.490 -1.392 -11.901 103 3HG2 ILE 15 1HG2 ILE 15 -3.115 -2.477 -12.104 104 1HD1 ILE 15 2HD1 ILE 15 -2.041 -0.800 -12.596 105 2HD1 ILE 15 1HD1 ILE 15 -3.264 0.412 -12.976 106 3HD1 ILE 15 3HD1 ILE 15 -1.637 0.914 -12.512 107 NH1 ARG 16 NH2 ARG 16 1.453 -5.952 -10.187 108 NH2 ARG 16 NH1 ARG 16 1.548 -8.192 -10.543 109 H ARG 16 H ARG 16 -2.531 -3.400 -9.689 110 HA ARG 16 HA ARG 16 -2.807 -4.540 -6.950 111 1HB ARG 16 2HB ARG 16 -2.300 -6.728 -8.097 112 2HB ARG 16 1HB ARG 16 -3.799 -5.967 -8.628 113 1HG ARG 16 2HG ARG 16 -3.044 -5.759 -10.742 114 2HG ARG 16 1HG ARG 16 -1.524 -5.049 -10.197 115 1HD ARG 16 2HD ARG 16 -2.141 -8.017 -10.129 116 2HD ARG 16 1HD ARG 16 -1.219 -7.225 -11.405 117 HE ARG 16 HE ARG 16 -0.327 -7.445 -8.560 118 1HH1 ARG 16 1HH2 ARG 16 0.963 -5.149 -9.837 119 2HH1 ARG 16 2HH2 ARG 16 2.350 -5.839 -10.615 120 1HH2 ARG 16 2HH1 ARG 16 1.131 -9.100 -10.466 121 2HH2 ARG 16 1HH1 ARG 16 2.445 -8.092 -10.974 122 H CYS 17 H CYS 17 -0.971 -5.138 -5.817 123 HA CYS 17 HA CYS 17 1.577 -4.079 -6.827 124 1HB CYS 17 2HB CYS 17 1.157 -5.611 -4.256 125 2HB CYS 17 1HB CYS 17 2.405 -4.422 -4.622 126 HA PRO 18 HA PRO 18 3.186 -7.930 -8.172 127 1HB PRO 18 2HB PRO 18 5.857 -7.523 -7.660 128 2HB PRO 18 1HB PRO 18 4.988 -6.750 -8.996 129 1HG PRO 18 2HG PRO 18 5.908 -5.564 -6.419 130 2HG PRO 18 1HG PRO 18 5.622 -4.773 -7.978 131 1HD PRO 18 2HD PRO 18 3.881 -4.721 -5.746 132 2HD PRO 18 1HD PRO 18 3.474 -4.219 -7.401 133 H VAL 19 H VAL 19 4.541 -9.832 -7.398 134 HA VAL 19 HA VAL 19 3.752 -10.730 -4.827 135 HB VAL 19 HB VAL 19 5.776 -11.606 -6.863 136 1HG1 VAL 19 1HG1 VAL 19 6.863 -11.947 -4.640 137 2HG1 VAL 19 3HG1 VAL 19 5.469 -12.903 -4.140 138 3HG1 VAL 19 2HG1 VAL 19 6.492 -13.461 -5.459 139 1HG2 VAL 19 3HG2 VAL 19 3.169 -12.521 -5.735 140 2HG2 VAL 19 2HG2 VAL 19 3.727 -12.506 -7.407 141 3HG2 VAL 19 1HG2 VAL 19 4.287 -13.761 -6.303 142 HA PRO 20 HA PRO 20 4.343 -11.954 -3.257 143 1HB PRO 20 2HB PRO 20 4.219 -11.562 -0.544 144 2HB PRO 20 1HB PRO 20 5.481 -12.516 -1.340 145 1HG PRO 20 2HG PRO 20 5.667 -9.796 -0.141 146 2HG PRO 20 1HG PRO 20 6.943 -10.997 -0.401 147 1HD PRO 20 2HD PRO 20 6.444 -8.700 -2.001 148 2HD PRO 20 1HD PRO 20 7.538 -10.043 -2.396 149 H MET 21 H MET 21 4.074 -8.574 -2.909 150 HA MET 21 HA MET 21 2.221 -7.159 -2.791 151 1HB MET 21 2HB MET 21 1.363 -8.901 -4.464 152 2HB MET 21 1HB MET 21 0.504 -9.627 -3.105 153 1HG MET 21 2HG MET 21 -0.043 -6.879 -2.928 154 2HG MET 21 1HG MET 21 -0.181 -7.266 -4.642 155 1HE MET 21 2HE MET 21 -0.890 -9.791 -5.111 156 2HE MET 21 1HE MET 21 -2.535 -10.278 -4.711 157 3HE MET 21 3HE MET 21 -2.248 -8.815 -5.663 158 NH1 ARG 22 NH2 ARG 22 2.630 -11.818 1.253 159 NH2 ARG 22 NH1 ARG 22 4.568 -12.456 2.254 160 H ARG 22 H ARG 22 2.850 -6.971 -0.461 161 HA ARG 22 HA ARG 22 0.917 -8.357 1.344 162 1HB ARG 22 2HB ARG 22 3.660 -7.984 1.598 163 2HB ARG 22 1HB ARG 22 2.981 -6.730 2.634 164 1HG ARG 22 2HG ARG 22 2.232 -8.232 4.151 165 2HG ARG 22 1HG ARG 22 1.605 -9.307 2.901 166 1HD ARG 22 2HD ARG 22 4.496 -9.086 3.794 167 2HD ARG 22 1HD ARG 22 3.404 -10.433 4.113 168 HE ARG 22 HE ARG 22 4.509 -9.731 1.433 169 1HH1 ARG 22 1HH2 ARG 22 2.003 -11.091 0.964 170 2HH1 ARG 22 2HH2 ARG 22 2.402 -12.775 1.069 171 1HH2 ARG 22 2HH1 ARG 22 5.421 -12.212 2.729 172 2HH2 ARG 22 1HH1 ARG 22 4.353 -13.416 2.077 173 H GLN 23 H GLN 23 -0.892 -6.993 1.027 174 HA GLN 23 HA GLN 23 -0.658 -4.103 1.106 175 1HB GLN 23 2HB GLN 23 -2.737 -6.037 0.623 176 2HB GLN 23 1HB GLN 23 -3.300 -4.866 1.813 177 1HG GLN 23 2HG GLN 23 -3.346 -3.173 0.303 178 2HG GLN 23 1HG GLN 23 -1.823 -3.669 -0.435 179 1HE2 GLN 23 2HE2 GLN 23 -3.607 -6.177 -2.513 180 2HE2 GLN 23 1HE2 GLN 23 -2.312 -6.188 -1.416 181 H ILE 24 H ILE 24 -0.327 -2.932 2.916 182 HA ILE 24 HA ILE 24 -1.281 -4.068 5.515 183 HB ILE 24 HB ILE 24 0.677 -3.127 6.591 184 1HG1 ILE 24 2HG1 ILE 24 0.769 -1.578 4.123 185 2HG1 ILE 24 1HG1 ILE 24 1.539 -1.249 5.673 186 1HG2 ILE 24 1HG2 ILE 24 0.872 -5.350 5.421 187 2HG2 ILE 24 3HG2 ILE 24 1.561 -4.502 4.037 188 3HG2 ILE 24 2HG2 ILE 24 2.407 -4.496 5.584 189 1HD1 ILE 24 2HD1 ILE 24 3.265 -3.019 5.039 190 2HD1 ILE 24 1HD1 ILE 24 2.582 -2.963 3.413 191 3HD1 ILE 24 3HD1 ILE 24 3.321 -1.521 4.112 192 H GLY 25 H GLY 25 -2.209 -1.862 3.415 193 1HA GLY 25 2HA GLY 25 -3.672 -0.246 5.149 194 2HA GLY 25 1HA GLY 25 -2.139 0.602 4.927 195 H THR 26 H THR 26 -4.118 2.042 3.968 196 HA THR 26 HA THR 26 -4.241 1.423 1.046 197 HB THR 26 HB THR 26 -6.295 2.876 1.063 198 HG1 THR 26 HG1 THR 26 -6.978 3.702 2.899 199 1HG2 THR 26 3HG2 THR 26 -6.244 0.424 2.842 200 2HG2 THR 26 2HG2 THR 26 -7.721 1.167 2.229 201 3HG2 THR 26 1HG2 THR 26 -6.555 0.467 1.107 202 H CYS 27 H CYS 27 -4.392 3.484 -0.311 203 HA CYS 27 HA CYS 27 -2.944 5.766 0.935 204 1HB CYS 27 2HB CYS 27 -2.128 4.261 -1.560 205 2HB CYS 27 1HB CYS 27 -1.539 5.879 -1.182 206 H PHE 28 H PHE 28 -3.868 7.665 0.351 207 HA PHE 28 HA PHE 28 -5.319 9.170 -0.705 208 1HB PHE 28 2HB PHE 28 -4.772 7.626 -3.240 209 2HB PHE 28 1HB PHE 28 -5.068 9.355 -3.051 210 HD1 PHE 28 HD1 PHE 28 -3.366 10.481 -1.234 211 HD2 PHE 28 HD2 PHE 28 -2.566 7.024 -3.656 212 HE1 PHE 28 HE1 PHE 28 -0.932 10.869 -0.986 213 HE2 PHE 28 HE2 PHE 28 -0.131 7.414 -3.408 214 HZ PHE 28 HZ PHE 28 0.685 9.336 -2.071 215 H GLY 29 H GLY 29 -6.642 7.013 0.504 216 1HA GLY 29 2HA GLY 29 -8.994 6.503 0.469 217 2HA GLY 29 1HA GLY 29 -9.014 6.842 -1.263 218 NH1 ARG 30 NH2 ARG 30 -9.038 -1.006 -3.018 219 NH2 ARG 30 NH1 ARG 30 -9.631 -2.347 -1.281 220 H ARG 30 H ARG 30 -9.798 4.883 -2.034 221 HA ARG 30 HA ARG 30 -8.391 2.422 -1.161 222 1HB ARG 30 2HB ARG 30 -11.072 2.997 -2.336 223 2HB ARG 30 1HB ARG 30 -10.360 1.404 -2.589 224 1HG ARG 30 2HG ARG 30 -10.092 2.348 0.175 225 2HG ARG 30 1HG ARG 30 -11.772 2.186 -0.339 226 1HD ARG 30 2HD ARG 30 -10.713 0.086 0.656 227 2HD ARG 30 1HD ARG 30 -11.475 -0.113 -0.922 228 HE ARG 30 HE ARG 30 -8.528 0.344 -0.728 229 1HH1 ARG 30 1HH2 ARG 30 -8.819 -0.094 -3.376 230 2HH1 ARG 30 2HH2 ARG 30 -9.022 -1.797 -3.630 231 1HH2 ARG 30 2HH1 ARG 30 -9.867 -2.459 -0.313 232 2HH2 ARG 30 1HH1 ARG 30 -9.617 -3.147 -1.885 233 HA PRO 31 HA PRO 31 -7.774 2.661 -5.927 234 1HB PRO 31 2HB PRO 31 -6.326 4.900 -6.601 235 2HB PRO 31 1HB PRO 31 -8.091 4.798 -6.726 236 1HG PRO 31 2HG PRO 31 -6.429 6.216 -4.695 237 2HG PRO 31 1HG PRO 31 -8.067 6.585 -5.262 238 1HD PRO 31 2HD PRO 31 -7.424 5.306 -2.837 239 2HD PRO 31 1HD PRO 31 -9.027 5.338 -3.601 240 H VAL 32 H VAL 32 -5.418 4.340 -3.802 241 HA VAL 32 HA VAL 32 -3.333 2.465 -4.806 242 HB VAL 32 HB VAL 32 -2.884 4.904 -3.079 243 1HG1 VAL 32 1HG1 VAL 32 -1.156 3.364 -5.038 244 2HG1 VAL 32 3HG1 VAL 32 -0.652 4.810 -4.168 245 3HG1 VAL 32 2HG1 VAL 32 -1.013 3.329 -3.282 246 1HG2 VAL 32 1HG2 VAL 32 -3.620 4.703 -5.938 247 2HG2 VAL 32 3HG2 VAL 32 -3.750 6.075 -4.837 248 3HG2 VAL 32 2HG2 VAL 32 -2.206 5.701 -5.602 249 H LYS 33 H LYS 33 -1.992 1.380 -3.176 250 HA LYS 33 HA LYS 33 -3.177 1.346 -0.444 251 1HB LYS 33 2HB LYS 33 -2.708 -1.048 -2.237 252 2HB LYS 33 1HB LYS 33 -2.944 -1.183 -0.497 253 1HG LYS 33 2HG LYS 33 -5.143 -1.390 -1.120 254 2HG LYS 33 1HG LYS 33 -5.065 0.371 -1.090 255 1HD LYS 33 2HD LYS 33 -6.096 -0.529 -3.186 256 2HD LYS 33 1HD LYS 33 -4.658 0.443 -3.489 257 1HE LYS 33 2HE LYS 33 -3.984 -2.358 -3.046 258 2HE LYS 33 1HE LYS 33 -5.108 -2.165 -4.390 259 1HZ LYS 33 2HZ LYS 33 -3.349 -0.160 -4.794 260 2HZ LYS 33 1HZ LYS 33 -2.346 -1.382 -4.180 261 3HZ LYS 33 3HZ LYS 33 -3.289 -1.675 -5.557 262 H CYS 34 H CYS 34 -1.698 0.342 1.143 263 HA CYS 34 HA CYS 34 1.114 0.953 0.471 264 1HB CYS 34 2HB CYS 34 -0.128 0.095 3.106 265 2HB CYS 34 1HB CYS 34 1.512 0.702 2.880 266 H CYS 35 H CYS 35 1.988 -0.769 -0.669 267 HA CYS 35 HA CYS 35 1.431 -3.508 0.356 268 1HB CYS 35 2HB CYS 35 2.417 -2.428 -2.275 269 2HB CYS 35 1HB CYS 35 2.665 -4.120 -1.845 270 NH1 ARG 36 NH1 ARG 36 6.207 -1.991 7.224 271 NH2 ARG 36 NH2 ARG 36 4.968 -3.867 7.566 272 H ARG 36 H ARG 36 3.201 -4.959 0.713 273 HA ARG 36 HA ARG 36 5.888 -3.696 0.956 274 1HB ARG 36 2HB ARG 36 4.374 -4.023 3.168 275 2HB ARG 36 1HB ARG 36 5.078 -5.636 3.063 276 1HG ARG 36 2HG ARG 36 7.097 -4.893 3.740 277 2HG ARG 36 1HG ARG 36 7.071 -3.575 2.570 278 1HD ARG 36 2HD ARG 36 6.912 -2.246 4.405 279 2HD ARG 36 1HD ARG 36 5.212 -2.706 4.377 280 HE ARG 36 HE ARG 36 6.884 -4.585 5.863 281 1HH1 ARG 36 2HH1 ARG 36 6.881 -1.484 6.682 282 2HH1 ARG 36 1HH1 ARG 36 5.801 -1.568 8.036 283 1HH2 ARG 36 1HH2 ARG 36 4.697 -4.789 7.286 284 2HH2 ARG 36 2HH2 ARG 36 4.560 -3.455 8.382 285 H SER 37 H SER 37 7.503 -5.642 1.494 286 HA SER 37 HA SER 37 6.608 -8.099 0.082 287 1HB SER 37 2HB SER 37 9.308 -6.994 -0.576 288 2HB SER 37 1HB SER 37 8.245 -8.004 -1.552 289 HG SER 37 HG SER 37 8.299 -5.843 -2.301 290 CH2 TRP 38 CH2 TRP 38 3.393 -7.159 6.110 291 H TRP 38 HN TRP 38 6.724 -8.654 2.530 292 HA TRP 38 HA TRP 38 9.522 -9.527 3.117 293 1HB TRP 38 2HB TRP 38 9.291 -9.030 5.406 294 2HB TRP 38 1HB TRP 38 8.524 -7.651 4.626 295 HD1 TRP 38 HD1 TRP 38 7.663 -10.920 6.442 296 HE1 TRP 38 HE1 TRP 38 5.272 -10.735 7.381 297 HE3 TRP 38 HE3 TRP 38 6.270 -6.448 4.423 298 HZ2 TRP 38 HZ2 TRP 38 3.061 -8.926 7.293 299 HZ3 TRP 38 HZ3 TRP 38 4.018 -5.515 4.869 300 HH2 TRP 38 HH2 TRP 38 2.413 -6.747 6.300 Start of MODEL 4 Raw file had 300 H/Q atoms Start of MODEL 4 1 1H ALA 1 1H ALA 1 9.793 5.246 5.080 2 2H ALA 1 3H ALA 1 9.469 3.648 4.615 3 3H ALA 1 2H ALA 1 10.705 4.521 3.844 4 HA ALA 1 HA ALA 1 9.155 4.872 2.276 5 1HB ALA 1 1HB ALA 1 7.081 4.582 4.476 6 2HB ALA 1 3HB ALA 1 6.724 4.765 2.761 7 3HB ALA 1 2HB ALA 1 7.554 3.322 3.339 8 HA PRO 2 HA PRO 2 8.723 9.195 2.831 9 1HB PRO 2 2HB PRO 2 6.844 9.770 0.905 10 2HB PRO 2 1HB PRO 2 8.532 9.372 0.537 11 1HG PRO 2 2HG PRO 2 6.090 7.690 0.210 12 2HG PRO 2 1HG PRO 2 7.625 7.626 -0.673 13 1HD PRO 2 2HD PRO 2 6.834 5.869 1.397 14 2HD PRO 2 1HD PRO 2 8.478 6.037 0.744 15 H LEU 3 H LEU 3 6.560 10.862 2.635 16 HA LEU 3 HA LEU 3 5.181 10.575 5.069 17 1HB LEU 3 2HB LEU 3 5.111 12.355 2.830 18 2HB LEU 3 1HB LEU 3 3.450 11.911 3.233 19 HG LEU 3 HG LEU 3 3.865 12.506 5.594 20 1HD1 LEU 3 1HD1 LEU 3 6.579 12.349 4.741 21 2HD1 LEU 3 3HD1 LEU 3 6.289 14.006 5.263 22 3HD1 LEU 3 2HD1 LEU 3 5.974 12.666 6.366 23 1HD2 LEU 3 1HD2 LEU 3 3.072 14.209 3.901 24 2HD2 LEU 3 3HD2 LEU 3 3.912 14.907 5.286 25 3HD2 LEU 3 2HD2 LEU 3 4.746 14.741 3.741 26 H SER 4 H SER 4 4.276 9.472 1.822 27 HA SER 4 HA SER 4 1.672 8.508 2.593 28 1HB SER 4 2HB SER 4 2.867 7.037 0.398 29 2HB SER 4 1HB SER 4 1.504 8.153 0.374 30 HG SER 4 HG SER 4 2.911 9.328 -0.702 31 H CYS 5 H CYS 5 1.610 7.038 4.253 32 HA CYS 5 HA CYS 5 1.890 4.991 5.354 33 1HB CYS 5 2HB CYS 5 2.099 4.405 2.615 34 2HB CYS 5 1HB CYS 5 3.476 3.599 3.368 35 H GLY 6 H GLY 6 3.914 7.125 5.552 36 1HA GLY 6 2HA GLY 6 6.547 5.949 5.500 37 2HA GLY 6 1HA GLY 6 6.101 7.422 6.362 38 NH1 ARG 7 NH1 ARG 7 6.054 2.642 12.613 39 NH2 ARG 7 NH2 ARG 7 6.002 3.650 14.646 40 H ARG 7 H ARG 7 4.145 6.458 8.079 41 HA ARG 7 HA ARG 7 5.704 5.332 10.195 42 1HB ARG 7 2HB ARG 7 3.739 6.647 10.714 43 2HB ARG 7 1HB ARG 7 2.709 5.557 9.788 44 1HG ARG 7 2HG ARG 7 2.324 4.740 11.914 45 2HG ARG 7 1HG ARG 7 3.713 3.750 11.468 46 1HD ARG 7 2HD ARG 7 4.170 6.421 12.751 47 2HD ARG 7 1HD ARG 7 3.714 5.049 13.759 48 HE ARG 7 HE ARG 7 6.264 5.371 12.319 49 1HH1 ARG 7 1HH1 ARG 7 6.291 1.771 13.043 50 2HH1 ARG 7 2HH1 ARG 7 5.952 2.695 11.615 51 1HH2 ARG 7 1HH2 ARG 7 5.861 4.471 15.202 52 2HH2 ARG 7 2HH2 ARG 7 6.238 2.783 15.087 53 H ASN 8 H ASN 8 3.188 3.896 8.115 54 HA ASN 8 HA ASN 8 3.378 1.256 9.182 55 1HB ASN 8 2HB ASN 8 2.640 2.086 6.359 56 2HB ASN 8 1HB ASN 8 2.259 0.541 7.120 57 1HD2 ASN 8 2HD2 ASN 8 -0.559 1.796 8.832 58 2HD2 ASN 8 1HD2 ASN 8 0.403 0.447 8.460 59 H GLY 9 H GLY 9 5.214 2.937 6.673 60 1HA GLY 9 2HA GLY 9 7.394 2.379 5.923 61 2HA GLY 9 1HA GLY 9 7.307 0.894 6.873 62 H GLY 10 H GLY 10 4.811 1.873 4.589 63 1HA GLY 10 2HA GLY 10 5.595 -0.470 2.907 64 2HA GLY 10 1HA GLY 10 3.924 0.043 3.145 65 H VAL 11 H VAL 11 4.500 -0.117 0.589 66 HA VAL 11 HA VAL 11 5.294 2.632 -0.271 67 HB VAL 11 HB VAL 11 5.083 0.388 -2.232 68 1HG1 VAL 11 1HG1 VAL 11 6.456 2.984 -1.898 69 2HG1 VAL 11 3HG1 VAL 11 7.440 1.722 -2.643 70 3HG1 VAL 11 2HG1 VAL 11 5.902 2.183 -3.369 71 1HG2 VAL 11 1HG2 VAL 11 7.228 0.651 -0.107 72 2HG2 VAL 11 3HG2 VAL 11 6.263 -0.771 -0.499 73 3HG2 VAL 11 2HG2 VAL 11 7.496 -0.206 -1.625 74 H CYS 12 H CYS 12 3.773 3.842 -1.343 75 HA CYS 12 HA CYS 12 1.029 2.830 -1.430 76 1HB CYS 12 2HB CYS 12 2.335 5.460 -2.145 77 2HB CYS 12 1HB CYS 12 0.634 5.150 -2.487 78 H ILE 13 H ILE 13 1.141 1.150 -3.014 79 HA ILE 13 HA ILE 13 1.872 2.014 -5.770 80 HB ILE 13 HB ILE 13 1.270 -0.806 -4.867 81 1HG1 ILE 13 2HG1 ILE 13 3.928 0.663 -4.833 82 2HG1 ILE 13 1HG1 ILE 13 3.046 0.089 -3.417 83 1HG2 ILE 13 1HG2 ILE 13 2.846 0.412 -7.154 84 2HG2 ILE 13 3HG2 ILE 13 2.800 -1.313 -6.792 85 3HG2 ILE 13 2HG2 ILE 13 1.326 -0.474 -7.272 86 1HD1 ILE 13 1HD1 ILE 13 3.166 -2.241 -4.522 87 2HD1 ILE 13 3HD1 ILE 13 4.398 -1.540 -5.567 88 3HD1 ILE 13 2HD1 ILE 13 4.652 -1.603 -3.823 89 HA PRO 14 HA PRO 14 -2.503 2.118 -6.523 90 1HB PRO 14 2HB PRO 14 -2.263 2.954 -9.130 91 2HB PRO 14 1HB PRO 14 -2.115 4.039 -7.737 92 1HG PRO 14 2HG PRO 14 0.023 2.978 -9.522 93 2HG PRO 14 1HG PRO 14 0.005 4.459 -8.550 94 1HD PRO 14 2HD PRO 14 1.337 2.043 -7.887 95 2HD PRO 14 1HD PRO 14 1.064 3.423 -6.803 96 H ILE 15 H ILE 15 -3.912 1.210 -8.416 97 HA ILE 15 HA ILE 15 -4.649 -0.736 -9.488 98 HB ILE 15 HB ILE 15 -1.853 -1.081 -10.545 99 1HG1 ILE 15 2HG1 ILE 15 -3.653 1.291 -10.837 100 2HG1 ILE 15 1HG1 ILE 15 -1.891 1.218 -10.821 101 1HG2 ILE 15 1HG2 ILE 15 -4.220 -2.285 -11.142 102 2HG2 ILE 15 3HG2 ILE 15 -4.259 -0.938 -12.278 103 3HG2 ILE 15 2HG2 ILE 15 -2.916 -2.080 -12.308 104 1HD1 ILE 15 3HD1 ILE 15 -2.247 -0.137 -13.067 105 2HD1 ILE 15 2HD1 ILE 15 -3.787 0.718 -13.088 106 3HD1 ILE 15 1HD1 ILE 15 -2.277 1.625 -13.078 107 NH1 ARG 16 NH1 ARG 16 1.802 -5.150 -10.303 108 NH2 ARG 16 NH2 ARG 16 2.076 -7.349 -10.802 109 H ARG 16 H ARG 16 -2.192 -2.801 -9.994 110 HA ARG 16 HA ARG 16 -2.607 -4.089 -7.337 111 1HB ARG 16 2HB ARG 16 -2.016 -6.216 -8.542 112 2HB ARG 16 1HB ARG 16 -3.489 -5.450 -9.136 113 1HG ARG 16 2HG ARG 16 -2.608 -5.171 -11.190 114 2HG ARG 16 1HG ARG 16 -1.151 -4.430 -10.528 115 1HD ARG 16 2HD ARG 16 -1.665 -7.417 -10.585 116 2HD ARG 16 1HD ARG 16 -0.696 -6.555 -11.780 117 HE ARG 16 HE ARG 16 0.034 -6.877 -8.903 118 1HH1 ARG 16 2HH1 ARG 16 1.236 -4.408 -9.934 119 2HH1 ARG 16 1HH1 ARG 16 2.714 -4.948 -10.662 120 1HH2 ARG 16 1HH2 ARG 16 1.721 -8.286 -10.814 121 2HH2 ARG 16 2HH2 ARG 16 2.990 -7.158 -11.163 122 H CYS 17 H CYS 17 -0.788 -5.022 -6.291 123 HA CYS 17 HA CYS 17 1.800 -3.831 -7.157 124 1HB CYS 17 2HB CYS 17 1.375 -5.217 -4.525 125 2HB CYS 17 1HB CYS 17 2.460 -3.884 -4.915 126 HA PRO 18 HA PRO 18 3.446 -7.786 -8.109 127 1HB PRO 18 2HB PRO 18 6.066 -7.427 -7.356 128 2HB PRO 18 1HB PRO 18 5.360 -6.706 -8.812 129 1HG PRO 18 2HG PRO 18 6.064 -5.403 -6.224 130 2HG PRO 18 1HG PRO 18 5.954 -4.693 -7.843 131 1HD PRO 18 2HD PRO 18 4.009 -4.469 -5.797 132 2HD PRO 18 1HD PRO 18 3.780 -4.047 -7.508 133 H VAL 19 H VAL 19 4.624 -9.694 -7.094 134 HA VAL 19 HA VAL 19 3.569 -10.298 -4.510 135 HB VAL 19 HB VAL 19 5.071 -12.288 -4.610 136 1HG1 VAL 19 3HG1 VAL 19 2.902 -11.679 -6.205 137 2HG1 VAL 19 2HG1 VAL 19 4.103 -12.206 -7.383 138 3HG1 VAL 19 1HG1 VAL 19 3.635 -13.276 -6.061 139 1HG2 VAL 19 2HG2 VAL 19 6.419 -10.560 -6.555 140 2HG2 VAL 19 1HG2 VAL 19 7.034 -11.971 -5.697 141 3HG2 VAL 19 3HG2 VAL 19 6.113 -12.177 -7.186 142 HA PRO 20 HA PRO 20 4.151 -11.684 -2.921 143 1HB PRO 20 2HB PRO 20 3.934 -11.234 -0.216 144 2HB PRO 20 1HB PRO 20 5.201 -12.235 -0.948 145 1HG PRO 20 2HG PRO 20 5.405 -9.485 0.188 146 2HG PRO 20 1HG PRO 20 6.656 -10.730 0.030 147 1HD PRO 20 2HD PRO 20 6.331 -8.477 -1.656 148 2HD PRO 20 1HD PRO 20 7.361 -9.886 -1.982 149 H MET 21 H MET 21 3.943 -8.300 -2.701 150 HA MET 21 HA MET 21 2.124 -6.838 -2.639 151 1HB MET 21 2HB MET 21 1.325 -8.633 -4.326 152 2HB MET 21 1HB MET 21 0.333 -9.238 -2.997 153 1HG MET 21 2HG MET 21 -0.123 -6.506 -2.922 154 2HG MET 21 1HG MET 21 -0.029 -6.847 -4.650 155 1HE MET 21 2HE MET 21 -0.695 -9.436 -5.137 156 2HE MET 21 1HE MET 21 -2.389 -9.893 -4.988 157 3HE MET 21 3HE MET 21 -1.933 -8.496 -5.968 158 NH1 ARG 22 NH1 ARG 22 3.419 -7.037 6.399 159 NH2 ARG 22 NH2 ARG 22 5.518 -7.897 6.538 160 H ARG 22 H ARG 22 2.958 -7.228 -0.179 161 HA ARG 22 HA ARG 22 0.784 -8.341 1.486 162 1HB ARG 22 2HB ARG 22 3.456 -8.343 1.858 163 2HB ARG 22 1HB ARG 22 3.050 -6.856 2.717 164 1HG ARG 22 2HG ARG 22 1.592 -7.987 4.209 165 2HG ARG 22 1HG ARG 22 1.539 -9.426 3.191 166 1HD ARG 22 2HD ARG 22 3.013 -9.667 5.219 167 2HD ARG 22 1HD ARG 22 3.844 -9.950 3.690 168 HE ARG 22 HE ARG 22 4.889 -7.741 3.922 169 1HH1 ARG 22 2HH1 ARG 22 2.581 -6.877 5.873 170 2HH1 ARG 22 1HH1 ARG 22 3.488 -6.700 7.338 171 1HH2 ARG 22 1HH2 ARG 22 6.283 -8.394 6.115 172 2HH2 ARG 22 2HH2 ARG 22 5.599 -7.566 7.477 173 H GLN 23 H GLN 23 -0.922 -6.872 1.166 174 HA GLN 23 HA GLN 23 -0.589 -4.015 1.260 175 1HB GLN 23 2HB GLN 23 -2.703 -5.845 0.787 176 2HB GLN 23 1HB GLN 23 -3.223 -4.788 2.099 177 1HG GLN 23 2HG GLN 23 -2.491 -2.821 0.707 178 2HG GLN 23 1HG GLN 23 -2.205 -3.939 -0.627 179 1HE2 GLN 23 2HE2 GLN 23 -6.100 -3.410 0.621 180 2HE2 GLN 23 1HE2 GLN 23 -4.845 -3.283 1.757 181 H ILE 24 H ILE 24 0.107 -2.974 3.060 182 HA ILE 24 HA ILE 24 -0.749 -4.019 5.719 183 HB ILE 24 HB ILE 24 1.122 -2.870 6.663 184 1HG1 ILE 24 2HG1 ILE 24 1.174 -1.422 4.009 185 2HG1 ILE 24 1HG1 ILE 24 1.010 -0.731 5.624 186 1HG2 ILE 24 2HG2 ILE 24 1.813 -4.106 3.987 187 2HG2 ILE 24 1HG2 ILE 24 3.035 -3.631 5.163 188 3HG2 ILE 24 3HG2 ILE 24 1.856 -4.874 5.571 189 1HD1 ILE 24 2HD1 ILE 24 3.343 -1.720 6.090 190 2HD1 ILE 24 1HD1 ILE 24 3.471 -1.924 4.344 191 3HD1 ILE 24 3HD1 ILE 24 3.268 -0.313 5.031 192 H GLY 25 H GLY 25 -1.716 -1.753 3.483 193 1HA GLY 25 2HA GLY 25 -3.542 -0.459 5.207 194 2HA GLY 25 1HA GLY 25 -2.127 0.589 5.063 195 H THR 26 H THR 26 -3.874 1.997 3.994 196 HA THR 26 HA THR 26 -4.050 1.277 1.098 197 HB THR 26 HB THR 26 -6.139 2.768 1.157 198 HG1 THR 26 HG1 THR 26 -6.262 3.733 3.033 199 1HG2 THR 26 1HG2 THR 26 -6.073 0.163 2.708 200 2HG2 THR 26 3HG2 THR 26 -7.536 0.915 2.067 201 3HG2 THR 26 2HG2 THR 26 -6.286 0.337 0.965 202 H CYS 27 H CYS 27 -4.289 3.324 -0.290 203 HA CYS 27 HA CYS 27 -2.864 5.641 0.922 204 1HB CYS 27 2HB CYS 27 -2.097 4.162 -1.604 205 2HB CYS 27 1HB CYS 27 -1.519 5.783 -1.226 206 H PHE 28 H PHE 28 -3.920 7.489 0.436 207 HA PHE 28 HA PHE 28 -5.419 8.972 -0.579 208 1HB PHE 28 2HB PHE 28 -4.773 7.473 -3.127 209 2HB PHE 28 1HB PHE 28 -5.280 9.154 -2.966 210 HD1 PHE 28 HD1 PHE 28 -3.749 10.644 -1.397 211 HD2 PHE 28 HD2 PHE 28 -2.491 7.003 -3.301 212 HE1 PHE 28 HE1 PHE 28 -1.379 11.337 -1.159 213 HE2 PHE 28 HE2 PHE 28 -0.123 7.697 -3.064 214 HZ PHE 28 HZ PHE 28 0.433 9.863 -1.993 215 H GLY 29 H GLY 29 -6.548 6.541 0.519 216 1HA GLY 29 2HA GLY 29 -8.886 5.962 0.565 217 2HA GLY 29 1HA GLY 29 -9.022 6.490 -1.112 218 NH1 ARG 30 NH2 ARG 30 -9.773 -0.311 -5.237 219 NH2 ARG 30 NH1 ARG 30 -11.695 -0.117 -6.437 220 H ARG 30 H ARG 30 -9.748 4.651 -2.117 221 HA ARG 30 HA ARG 30 -8.375 2.094 -1.535 222 1HB ARG 30 2HB ARG 30 -10.245 1.095 -2.866 223 2HB ARG 30 1HB ARG 30 -10.772 1.988 -1.439 224 1HG ARG 30 2HG ARG 30 -11.930 3.466 -2.691 225 2HG ARG 30 1HG ARG 30 -10.555 3.731 -3.764 226 1HD ARG 30 2HD ARG 30 -12.330 1.284 -3.926 227 2HD ARG 30 1HD ARG 30 -12.605 2.739 -4.884 228 HE ARG 30 HE ARG 30 -10.226 2.332 -5.779 229 1HH1 ARG 30 1HH2 ARG 30 -9.069 0.104 -4.654 230 2HH1 ARG 30 2HH2 ARG 30 -9.715 -1.282 -5.474 231 1HH2 ARG 30 2HH1 ARG 30 -12.455 0.443 -6.769 232 2HH2 ARG 30 1HH1 ARG 30 -11.646 -1.088 -6.682 233 HA PRO 31 HA PRO 31 -7.602 2.845 -6.226 234 1HB PRO 31 2HB PRO 31 -6.191 5.171 -6.636 235 2HB PRO 31 1HB PRO 31 -7.946 5.038 -6.835 236 1HG PRO 31 2HG PRO 31 -6.398 6.303 -4.621 237 2HG PRO 31 1HG PRO 31 -8.026 6.676 -5.209 238 1HD PRO 31 2HD PRO 31 -7.425 5.196 -2.893 239 2HD PRO 31 1HD PRO 31 -9.004 5.254 -3.704 240 H VAL 32 H VAL 32 -5.348 4.364 -3.883 241 HA VAL 32 HA VAL 32 -3.219 2.567 -4.951 242 HB VAL 32 HB VAL 32 -2.819 4.963 -3.148 243 1HG1 VAL 32 1HG1 VAL 32 -1.133 2.946 -4.262 244 2HG1 VAL 32 3HG1 VAL 32 -0.730 4.476 -5.037 245 3HG1 VAL 32 2HG1 VAL 32 -0.666 4.333 -3.282 246 1HG2 VAL 32 3HG2 VAL 32 -4.034 5.384 -5.437 247 2HG2 VAL 32 2HG2 VAL 32 -2.656 6.391 -5.002 248 3HG2 VAL 32 1HG2 VAL 32 -2.449 5.056 -6.133 249 H LYS 33 H LYS 33 -1.991 1.332 -3.372 250 HA LYS 33 HA LYS 33 -3.222 1.272 -0.653 251 1HB LYS 33 2HB LYS 33 -2.562 -1.143 -2.365 252 2HB LYS 33 1HB LYS 33 -3.137 -1.197 -0.699 253 1HG LYS 33 2HG LYS 33 -5.285 -0.753 -1.295 254 2HG LYS 33 1HG LYS 33 -4.801 0.443 -2.496 255 1HD LYS 33 2HD LYS 33 -4.006 -2.254 -3.271 256 2HD LYS 33 1HD LYS 33 -5.749 -2.125 -3.028 257 1HE LYS 33 2HE LYS 33 -5.505 -1.477 -5.270 258 2HE LYS 33 1HE LYS 33 -5.538 0.070 -4.427 259 1HZ LYS 33 3HZ LYS 33 -2.911 -0.703 -4.382 260 2HZ LYS 33 2HZ LYS 33 -3.439 -1.117 -5.943 261 3HZ LYS 33 1HZ LYS 33 -3.597 0.480 -5.384 262 H CYS 34 H CYS 34 -1.808 0.171 0.942 263 HA CYS 34 HA CYS 34 1.019 0.872 0.440 264 1HB CYS 34 2HB CYS 34 -0.550 0.067 2.895 265 2HB CYS 34 1HB CYS 34 1.208 0.203 2.911 266 H CYS 35 H CYS 35 1.590 -0.870 -0.999 267 HA CYS 35 HA CYS 35 1.257 -3.624 0.023 268 1HB CYS 35 2HB CYS 35 2.366 -2.507 -2.565 269 2HB CYS 35 1HB CYS 35 2.337 -4.229 -2.179 270 NH1 ARG 36 NH2 ARG 36 9.219 -1.558 3.057 271 NH2 ARG 36 NH1 ARG 36 8.974 -2.261 0.908 272 H ARG 36 H ARG 36 2.921 -4.811 0.884 273 HA ARG 36 HA ARG 36 5.541 -3.419 1.156 274 1HB ARG 36 2HB ARG 36 3.894 -4.966 2.970 275 2HB ARG 36 1HB ARG 36 5.492 -5.693 2.821 276 1HG ARG 36 2HG ARG 36 5.024 -2.751 3.378 277 2HG ARG 36 1HG ARG 36 5.337 -3.952 4.631 278 1HD ARG 36 2HD ARG 36 7.515 -3.354 4.275 279 2HD ARG 36 1HD ARG 36 7.387 -4.496 2.938 280 HE ARG 36 HE ARG 36 6.504 -2.005 1.948 281 1HH1 ARG 36 1HH2 ARG 36 8.839 -1.434 3.978 282 2HH1 ARG 36 2HH2 ARG 36 10.159 -1.275 2.863 283 1HH2 ARG 36 2HH1 ARG 36 8.410 -2.674 0.189 284 2HH2 ARG 36 1HH1 ARG 36 9.911 -1.977 0.703 285 H SER 37 H SER 37 7.456 -4.561 0.645 286 HA SER 37 HA SER 37 7.092 -6.714 -1.326 287 1HB SER 37 2HB SER 37 9.836 -6.013 -0.541 288 2HB SER 37 1HB SER 37 9.097 -6.037 -2.140 289 HG SER 37 HG SER 37 8.974 -3.955 -1.959 290 CH2 TRP 38 CH2 TRP 38 10.145 -3.795 5.901 291 H TRP 38 HN TRP 38 7.635 -6.449 2.027 292 HA TRP 38 HA TRP 38 8.044 -9.337 2.234 293 1HB TRP 38 2HB TRP 38 10.028 -8.871 3.853 294 2HB TRP 38 1HB TRP 38 10.347 -8.847 2.119 295 HD1 TRP 38 HD1 TRP 38 11.279 -6.686 1.118 296 HE1 TRP 38 HE1 TRP 38 11.747 -4.316 2.013 297 HE3 TRP 38 HE3 TRP 38 9.044 -7.017 5.694 298 HZ2 TRP 38 HZ2 TRP 38 11.240 -2.763 4.361 299 HZ3 TRP 38 HZ3 TRP 38 9.051 -5.081 7.239 300 HH2 TRP 38 HH2 TRP 38 10.145 -2.956 6.580 Start of MODEL 5 Raw file had 300 H/Q atoms Start of MODEL 5 1 1H ALA 1 2H ALA 1 8.936 9.760 -4.413 2 2H ALA 1 1H ALA 1 10.388 9.452 -5.238 3 3H ALA 1 3H ALA 1 9.686 10.994 -5.311 4 HA ALA 1 HA ALA 1 8.417 10.455 -7.014 5 1HB ALA 1 1HB ALA 1 10.460 8.373 -6.868 6 2HB ALA 1 3HB ALA 1 8.997 7.812 -7.679 7 3HB ALA 1 2HB ALA 1 9.843 9.241 -8.273 8 HA PRO 2 HA PRO 2 5.741 6.817 -5.700 9 1HB PRO 2 2HB PRO 2 6.692 5.019 -3.851 10 2HB PRO 2 1HB PRO 2 6.947 4.848 -5.596 11 1HG PRO 2 2HG PRO 2 8.888 5.648 -3.490 12 2HG PRO 2 1HG PRO 2 9.194 4.931 -5.080 13 1HD PRO 2 2HD PRO 2 9.496 7.674 -4.383 14 2HD PRO 2 1HD PRO 2 9.554 6.981 -6.017 15 H LEU 3 H LEU 3 4.276 6.447 -3.804 16 HA LEU 3 HA LEU 3 4.696 8.563 -1.768 17 1HB LEU 3 2HB LEU 3 2.382 7.214 -2.987 18 2HB LEU 3 1HB LEU 3 2.239 7.409 -1.241 19 HG LEU 3 HG LEU 3 1.322 9.355 -2.499 20 1HD1 LEU 3 1HD1 LEU 3 3.004 9.346 -0.277 21 2HD1 LEU 3 3HD1 LEU 3 3.636 10.647 -1.287 22 3HD1 LEU 3 2HD1 LEU 3 1.948 10.667 -0.775 23 1HD2 LEU 3 3HD2 LEU 3 2.924 9.206 -4.402 24 2HD2 LEU 3 2HD2 LEU 3 2.858 10.825 -3.708 25 3HD2 LEU 3 1HD2 LEU 3 4.212 9.758 -3.331 26 H SER 4 H SER 4 6.078 7.708 -0.220 27 HA SER 4 HA SER 4 6.157 5.000 0.622 28 1HB SER 4 2HB SER 4 6.774 6.983 2.706 29 2HB SER 4 1HB SER 4 7.792 5.719 2.019 30 HG SER 4 HG SER 4 8.156 8.152 1.568 31 H CYS 5 H CYS 5 4.714 3.853 1.796 32 HA CYS 5 HA CYS 5 2.459 5.245 3.075 33 1HB CYS 5 2HB CYS 5 2.195 3.109 1.741 34 2HB CYS 5 1HB CYS 5 3.060 2.274 3.032 35 H GLY 6 H GLY 6 2.837 6.058 5.079 36 1HA GLY 6 2HA GLY 6 4.936 5.008 6.795 37 2HA GLY 6 1HA GLY 6 3.815 6.302 7.207 38 NH1 ARG 7 NH2 ARG 7 -0.324 1.270 10.502 39 NH2 ARG 7 NH1 ARG 7 -1.630 -0.300 9.505 40 H ARG 7 H ARG 7 1.852 3.841 6.195 41 HA ARG 7 HA ARG 7 0.828 3.287 8.779 42 1HB ARG 7 2HB ARG 7 0.511 2.100 6.066 43 2HB ARG 7 1HB ARG 7 0.015 1.103 7.433 44 1HG ARG 7 2HG ARG 7 -0.938 3.749 7.908 45 2HG ARG 7 1HG ARG 7 -1.376 3.312 6.256 46 1HD ARG 7 2HD ARG 7 -3.173 2.461 7.511 47 2HD ARG 7 1HD ARG 7 -2.135 1.050 7.304 48 HE ARG 7 HE ARG 7 -2.574 2.523 9.822 49 1HH1 ARG 7 1HH2 ARG 7 -0.110 2.230 10.684 50 2HH1 ARG 7 2HH2 ARG 7 0.253 0.550 10.893 51 1HH2 ARG 7 2HH1 ARG 7 -2.414 -0.536 8.929 52 2HH2 ARG 7 1HH1 ARG 7 -1.059 -1.027 9.890 53 H ASN 8 H ASN 8 2.706 1.044 6.695 54 HA ASN 8 HA ASN 8 3.906 -0.046 9.202 55 1HB ASN 8 2HB ASN 8 2.684 -1.599 6.909 56 2HB ASN 8 1HB ASN 8 3.763 -2.329 8.095 57 1HD2 ASN 8 2HD2 ASN 8 1.362 -2.202 10.748 58 2HD2 ASN 8 1HD2 ASN 8 3.023 -2.288 10.408 59 H GLY 9 H GLY 9 5.015 1.843 7.298 60 1HA GLY 9 2HA GLY 9 7.030 2.173 6.147 61 2HA GLY 9 1HA GLY 9 7.575 0.664 6.883 62 H GLY 10 H GLY 10 5.166 1.602 4.392 63 1HA GLY 10 2HA GLY 10 6.417 -0.450 2.621 64 2HA GLY 10 1HA GLY 10 4.665 -0.397 2.817 65 H VAL 11 H VAL 11 4.858 -0.049 0.375 66 HA VAL 11 HA VAL 11 5.289 2.862 -0.169 67 HB VAL 11 HB VAL 11 5.549 2.019 -2.606 68 1HG1 VAL 11 3HG1 VAL 11 7.549 1.597 -0.384 69 2HG1 VAL 11 2HG1 VAL 11 7.979 1.322 -2.072 70 3HG1 VAL 11 1HG1 VAL 11 7.461 2.922 -1.544 71 1HG2 VAL 11 2HG2 VAL 11 4.791 -0.363 -1.634 72 2HG2 VAL 11 1HG2 VAL 11 5.897 -0.229 -3.000 73 3HG2 VAL 11 3HG2 VAL 11 6.529 -0.522 -1.381 74 H CYS 12 H CYS 12 3.735 3.880 -1.539 75 HA CYS 12 HA CYS 12 1.074 2.599 -1.413 76 1HB CYS 12 2HB CYS 12 2.010 5.392 -2.109 77 2HB CYS 12 1HB CYS 12 0.332 4.881 -2.268 78 H ILE 13 H ILE 13 1.032 1.097 -3.088 79 HA ILE 13 HA ILE 13 1.803 2.029 -5.802 80 HB ILE 13 HB ILE 13 0.936 -0.765 -5.072 81 1HG1 ILE 13 2HG1 ILE 13 3.620 0.564 -4.623 82 2HG1 ILE 13 1HG1 ILE 13 2.625 -0.279 -3.436 83 1HG2 ILE 13 2HG2 ILE 13 1.736 0.469 -7.445 84 2HG2 ILE 13 1HG2 ILE 13 3.177 -0.391 -6.902 85 3HG2 ILE 13 3HG2 ILE 13 1.667 -1.267 -7.150 86 1HD1 ILE 13 1HD1 ILE 13 2.892 -2.350 -4.926 87 2HD1 ILE 13 3HD1 ILE 13 4.173 -1.458 -5.744 88 3HD1 ILE 13 2HD1 ILE 13 4.318 -1.836 -4.027 89 HA PRO 14 HA PRO 14 -2.534 2.580 -6.552 90 1HB PRO 14 2HB PRO 14 -2.240 3.338 -9.181 91 2HB PRO 14 1HB PRO 14 -1.954 4.424 -7.809 92 1HG PRO 14 2HG PRO 14 0.030 3.079 -9.586 93 2HG PRO 14 1HG PRO 14 0.183 4.592 -8.677 94 1HD PRO 14 2HD PRO 14 1.283 2.102 -7.924 95 2HD PRO 14 1HD PRO 14 1.113 3.523 -6.872 96 H ILE 15 H ILE 15 -4.156 1.635 -8.068 97 HA ILE 15 HA ILE 15 -5.098 -0.179 -9.190 98 HB ILE 15 HB ILE 15 -2.305 -0.558 -10.317 99 1HG1 ILE 15 2HG1 ILE 15 -3.202 1.773 -10.576 100 2HG1 ILE 15 1HG1 ILE 15 -2.993 0.930 -12.111 101 1HG2 ILE 15 1HG2 ILE 15 -4.720 -2.018 -10.630 102 2HG2 ILE 15 3HG2 ILE 15 -4.485 -1.097 -12.115 103 3HG2 ILE 15 2HG2 ILE 15 -3.228 -2.197 -11.551 104 1HD1 ILE 15 3HD1 ILE 15 -5.623 0.429 -10.960 105 2HD1 ILE 15 2HD1 ILE 15 -5.337 2.150 -11.215 106 3HD1 ILE 15 1HD1 ILE 15 -5.200 1.024 -12.565 107 NH1 ARG 16 NH2 ARG 16 -1.669 -8.111 -7.748 108 NH2 ARG 16 NH1 ARG 16 -1.908 -9.142 -9.760 109 H ARG 16 H ARG 16 -2.015 -1.893 -9.153 110 HA ARG 16 HA ARG 16 -2.774 -3.312 -6.677 111 1HB ARG 16 2HB ARG 16 -2.473 -5.530 -7.872 112 2HB ARG 16 1HB ARG 16 -3.946 -4.656 -8.291 113 1HG ARG 16 2HG ARG 16 -3.279 -4.309 -10.435 114 2HG ARG 16 1HG ARG 16 -1.616 -3.963 -9.960 115 1HD ARG 16 2HD ARG 16 -2.264 -6.194 -11.299 116 2HD ARG 16 1HD ARG 16 -0.964 -6.167 -10.109 117 HE ARG 16 HE ARG 16 -3.713 -6.952 -9.253 118 1HH1 ARG 16 1HH2 ARG 16 -1.821 -7.317 -7.158 119 2HH1 ARG 16 2HH2 ARG 16 -1.176 -8.907 -7.392 120 1HH2 ARG 16 2HH1 ARG 16 -2.241 -9.133 -10.704 121 2HH2 ARG 16 1HH1 ARG 16 -1.416 -9.942 -9.413 122 H CYS 17 H CYS 17 -0.994 -4.857 -6.048 123 HA CYS 17 HA CYS 17 1.633 -3.765 -6.960 124 1HB CYS 17 2HB CYS 17 1.310 -5.355 -4.439 125 2HB CYS 17 1HB CYS 17 2.444 -4.055 -4.797 126 HA PRO 18 HA PRO 18 2.772 -7.750 -8.394 127 1HB PRO 18 2HB PRO 18 5.451 -7.776 -7.765 128 2HB PRO 18 1HB PRO 18 4.766 -6.832 -9.100 129 1HG PRO 18 2HG PRO 18 5.733 -5.892 -6.439 130 2HG PRO 18 1HG PRO 18 5.651 -5.016 -7.976 131 1HD PRO 18 2HD PRO 18 3.832 -4.752 -5.829 132 2HD PRO 18 1HD PRO 18 3.575 -4.168 -7.488 133 H VAL 19 H VAL 19 3.517 -9.903 -7.669 134 HA VAL 19 HA VAL 19 2.670 -10.543 -5.011 135 HB VAL 19 HB VAL 19 3.647 -12.801 -5.512 136 1HG1 VAL 19 1HG1 VAL 19 1.806 -11.357 -7.395 137 2HG1 VAL 19 3HG1 VAL 19 2.263 -13.025 -7.743 138 3HG1 VAL 19 2HG1 VAL 19 1.437 -12.633 -6.235 139 1HG2 VAL 19 3HG2 VAL 19 5.488 -11.625 -6.987 140 2HG2 VAL 19 2HG2 VAL 19 4.884 -13.214 -7.456 141 3HG2 VAL 19 1HG2 VAL 19 4.283 -11.768 -8.265 142 HA PRO 20 HA PRO 20 3.117 -12.223 -3.649 143 1HB PRO 20 2HB PRO 20 3.354 -12.031 -0.917 144 2HB PRO 20 1HB PRO 20 4.243 -13.206 -1.903 145 1HG PRO 20 2HG PRO 20 5.234 -10.709 -0.607 146 2HG PRO 20 1HG PRO 20 6.123 -12.180 -1.035 147 1HD PRO 20 2HD PRO 20 6.149 -9.752 -2.487 148 2HD PRO 20 1HD PRO 20 6.746 -11.320 -3.069 149 H MET 21 H MET 21 3.767 -8.922 -3.060 150 HA MET 21 HA MET 21 2.384 -7.100 -2.601 151 1HB MET 21 2HB MET 21 1.054 -8.073 -4.443 152 2HB MET 21 1HB MET 21 0.195 -9.083 -3.280 153 1HG MET 21 2HG MET 21 -0.751 -7.160 -2.189 154 2HG MET 21 1HG MET 21 0.266 -6.061 -3.121 155 1HE MET 21 2HE MET 21 -2.138 -8.797 -3.057 156 2HE MET 21 1HE MET 21 -3.404 -7.573 -3.095 157 3HE MET 21 3HE MET 21 -3.186 -8.669 -4.467 158 NH1 ARG 22 NH2 ARG 22 1.029 -11.259 0.563 159 NH2 ARG 22 NH1 ARG 22 2.403 -12.718 1.632 160 H ARG 22 H ARG 22 2.964 -7.170 -0.313 161 HA ARG 22 HA ARG 22 1.006 -8.529 1.458 162 1HB ARG 22 2HB ARG 22 3.733 -8.128 1.700 163 2HB ARG 22 1HB ARG 22 3.064 -6.866 2.735 164 1HG ARG 22 2HG ARG 22 2.948 -8.518 4.294 165 2HG ARG 22 1HG ARG 22 1.489 -8.991 3.422 166 1HD ARG 22 2HD ARG 22 4.276 -10.129 3.129 167 2HD ARG 22 1HD ARG 22 2.806 -10.976 3.605 168 HE ARG 22 HE ARG 22 3.365 -9.998 0.833 169 1HH1 ARG 22 1HH2 ARG 22 0.814 -10.326 0.269 170 2HH1 ARG 22 2HH2 ARG 22 0.407 -12.009 0.330 171 1HH2 ARG 22 2HH1 ARG 22 3.238 -12.899 2.156 172 2HH2 ARG 22 1HH1 ARG 22 1.785 -13.473 1.406 173 H GLN 23 H GLN 23 -0.842 -7.252 1.286 174 HA GLN 23 HA GLN 23 -0.866 -4.403 1.176 175 1HB GLN 23 2HB GLN 23 -2.770 -6.397 1.005 176 2HB GLN 23 1HB GLN 23 -3.175 -5.609 2.530 177 1HG GLN 23 2HG GLN 23 -2.522 -3.663 0.462 178 2HG GLN 23 1HG GLN 23 -3.864 -4.702 -0.020 179 1HE2 GLN 23 2HE2 GLN 23 -6.109 -2.960 2.040 180 2HE2 GLN 23 1HE2 GLN 23 -5.841 -3.856 0.624 181 H ILE 24 H ILE 24 -0.616 -2.906 2.760 182 HA ILE 24 HA ILE 24 -0.939 -3.748 5.594 183 HB ILE 24 HB ILE 24 1.169 -2.330 6.060 184 1HG1 ILE 24 2HG1 ILE 24 2.357 -3.071 3.517 185 2HG1 ILE 24 1HG1 ILE 24 0.994 -1.979 3.273 186 1HG2 ILE 24 1HG2 ILE 24 0.826 -5.086 5.266 187 2HG2 ILE 24 3HG2 ILE 24 2.425 -4.516 4.791 188 3HG2 ILE 24 2HG2 ILE 24 1.915 -4.411 6.475 189 1HD1 ILE 24 1HD1 ILE 24 2.080 -0.650 5.268 190 2HD1 ILE 24 3HD1 ILE 24 3.541 -1.515 4.785 191 3HD1 ILE 24 2HD1 ILE 24 2.717 -0.460 3.635 192 H GLY 25 H GLY 25 -2.616 -2.125 3.829 193 1HA GLY 25 2HA GLY 25 -3.785 -0.211 5.145 194 2HA GLY 25 1HA GLY 25 -2.226 0.598 4.980 195 H THR 26 H THR 26 -4.020 2.086 3.867 196 HA THR 26 HA THR 26 -3.834 1.487 0.952 197 HB THR 26 HB THR 26 -6.120 2.631 0.781 198 HG1 THR 26 HG1 THR 26 -6.036 3.421 2.966 199 1HG2 THR 26 2HG2 THR 26 -5.771 0.190 0.521 200 2HG2 THR 26 1HG2 THR 26 -5.956 -0.007 2.265 201 3HG2 THR 26 3HG2 THR 26 -7.317 0.550 1.290 202 H CYS 27 H CYS 27 -4.076 3.544 -0.361 203 HA CYS 27 HA CYS 27 -3.225 5.939 1.207 204 1HB CYS 27 2HB CYS 27 -2.066 5.183 -1.483 205 2HB CYS 27 1HB CYS 27 -1.517 6.454 -0.394 206 H PHE 28 H PHE 28 -4.149 7.837 0.546 207 HA PHE 28 HA PHE 28 -5.659 9.254 -0.535 208 1HB PHE 28 2HB PHE 28 -4.999 7.572 -2.969 209 2HB PHE 28 1HB PHE 28 -5.648 9.212 -2.963 210 HD1 PHE 28 HD2 PHE 28 -4.246 10.994 -1.630 211 HD2 PHE 28 HD1 PHE 28 -2.679 7.264 -3.077 212 HE1 PHE 28 HE2 PHE 28 -1.945 11.908 -1.493 213 HE2 PHE 28 HE1 PHE 28 -0.377 8.179 -2.940 214 HZ PHE 28 HZ PHE 28 -0.012 10.501 -2.149 215 H GLY 29 H GLY 29 -6.669 6.774 0.701 216 1HA GLY 29 2HA GLY 29 -8.990 6.159 0.909 217 2HA GLY 29 1HA GLY 29 -9.250 6.689 -0.755 218 NH1 ARG 30 NH2 ARG 30 -9.854 0.702 2.869 219 NH2 ARG 30 NH1 ARG 30 -9.440 2.917 3.179 220 H ARG 30 H ARG 30 -9.821 4.914 -1.936 221 HA ARG 30 HA ARG 30 -8.413 2.360 -1.356 222 1HB ARG 30 2HB ARG 30 -11.142 3.058 -2.070 223 2HB ARG 30 1HB ARG 30 -10.489 1.795 -3.114 224 1HG ARG 30 2HG ARG 30 -11.397 0.621 -1.267 225 2HG ARG 30 1HG ARG 30 -9.665 0.677 -0.942 226 1HD ARG 30 2HD ARG 30 -11.180 3.000 0.074 227 2HD ARG 30 1HD ARG 30 -11.587 1.465 0.841 228 HE ARG 30 HE ARG 30 -8.719 2.241 0.639 229 1HH1 ARG 30 1HH2 ARG 30 -9.997 -0.075 2.251 230 2HH1 ARG 30 2HH2 ARG 30 -9.887 0.561 3.859 231 1HH2 ARG 30 2HH1 ARG 30 -9.269 3.828 2.797 232 2HH2 ARG 30 1HH1 ARG 30 -9.470 2.793 4.170 233 HA PRO 31 HA PRO 31 -7.807 3.233 -6.054 234 1HB PRO 31 2HB PRO 31 -6.346 5.534 -6.418 235 2HB PRO 31 1HB PRO 31 -8.111 5.458 -6.560 236 1HG PRO 31 2HG PRO 31 -6.451 6.580 -4.349 237 2HG PRO 31 1HG PRO 31 -8.083 7.033 -4.870 238 1HD PRO 31 2HD PRO 31 -7.471 5.440 -2.632 239 2HD PRO 31 1HD PRO 31 -9.065 5.576 -3.404 240 H VAL 32 H VAL 32 -5.480 4.528 -3.660 241 HA VAL 32 HA VAL 32 -3.390 2.801 -4.911 242 HB VAL 32 HB VAL 32 -2.987 5.071 -2.946 243 1HG1 VAL 32 1HG1 VAL 32 -1.142 3.435 -3.142 244 2HG1 VAL 32 3HG1 VAL 32 -1.121 3.676 -4.888 245 3HG1 VAL 32 2HG1 VAL 32 -0.680 5.000 -3.810 246 1HG2 VAL 32 1HG2 VAL 32 -3.767 5.172 -5.714 247 2HG2 VAL 32 3HG2 VAL 32 -3.419 6.513 -4.623 248 3HG2 VAL 32 2HG2 VAL 32 -2.118 5.776 -5.558 249 H LYS 33 H LYS 33 -2.241 1.345 -3.522 250 HA LYS 33 HA LYS 33 -3.441 1.051 -0.796 251 1HB LYS 33 2HB LYS 33 -2.774 -1.074 -2.843 252 2HB LYS 33 1HB LYS 33 -3.042 -1.444 -1.140 253 1HG LYS 33 2HG LYS 33 -5.291 -1.046 -1.264 254 2HG LYS 33 1HG LYS 33 -5.097 0.271 -2.421 255 1HD LYS 33 2HD LYS 33 -4.250 -2.038 -3.788 256 2HD LYS 33 1HD LYS 33 -5.708 -2.518 -2.921 257 1HE LYS 33 2HE LYS 33 -6.567 -1.647 -4.927 258 2HE LYS 33 1HE LYS 33 -6.701 -0.282 -3.819 259 1HZ LYS 33 2HZ LYS 33 -4.207 -0.579 -5.310 260 2HZ LYS 33 1HZ LYS 33 -5.574 -0.054 -6.170 261 3HZ LYS 33 3HZ LYS 33 -5.024 0.831 -4.832 262 H CYS 34 H CYS 34 -2.004 0.019 0.775 263 HA CYS 34 HA CYS 34 0.821 0.761 0.284 264 1HB CYS 34 2HB CYS 34 -0.592 -0.177 2.803 265 2HB CYS 34 1HB CYS 34 1.086 0.360 2.717 266 H CYS 35 H CYS 35 2.149 -0.816 -0.487 267 HA CYS 35 HA CYS 35 1.546 -3.631 0.332 268 1HB CYS 35 2HB CYS 35 2.492 -2.523 -2.317 269 2HB CYS 35 1HB CYS 35 2.676 -4.225 -1.891 270 NH1 ARG 36 NH1 ARG 36 5.336 -5.562 6.071 271 NH2 ARG 36 NH2 ARG 36 6.569 -4.361 7.557 272 H ARG 36 H ARG 36 3.266 -4.803 1.114 273 HA ARG 36 HA ARG 36 5.997 -3.674 0.832 274 1HB ARG 36 2HB ARG 36 4.602 -3.165 3.109 275 2HB ARG 36 1HB ARG 36 5.324 -4.720 3.520 276 1HG ARG 36 2HG ARG 36 7.462 -3.481 2.391 277 2HG ARG 36 1HG ARG 36 6.623 -2.095 3.089 278 1HD ARG 36 2HD ARG 36 7.685 -4.541 4.496 279 2HD ARG 36 1HD ARG 36 8.022 -2.844 4.837 280 HE ARG 36 HE ARG 36 5.496 -2.773 5.492 281 1HH1 ARG 36 2HH1 ARG 36 4.918 -5.651 5.165 282 2HH1 ARG 36 1HH1 ARG 36 5.239 -6.300 6.739 283 1HH2 ARG 36 1HH2 ARG 36 7.088 -3.534 7.785 284 2HH2 ARG 36 2HH2 ARG 36 6.480 -5.093 8.234 285 H SER 37 H SER 37 7.406 -5.476 2.307 286 HA SER 37 HA SER 37 8.284 -7.640 2.130 287 1HB SER 37 2HB SER 37 5.516 -8.752 1.979 288 2HB SER 37 1HB SER 37 6.880 -9.274 2.962 289 HG SER 37 HG SER 37 5.340 -8.239 4.253 290 CH2 TRP 38 CH2 TRP 38 9.154 -1.839 -0.173 291 H TRP 38 HN TRP 38 8.377 -6.478 -0.268 292 HA TRP 38 HA TRP 38 7.029 -8.261 -2.222 293 1HB TRP 38 2HB TRP 38 8.002 -6.655 -3.910 294 2HB TRP 38 1HB TRP 38 6.879 -5.912 -2.773 295 HD1 TRP 38 HD1 TRP 38 10.672 -6.353 -3.316 296 HE1 TRP 38 HE1 TRP 38 11.881 -4.352 -2.229 297 HE3 TRP 38 HE3 TRP 38 6.697 -3.992 -1.157 298 HZ2 TRP 38 HZ2 TRP 38 11.244 -2.051 -0.648 299 HZ3 TRP 38 HZ3 TRP 38 7.023 -1.901 0.133 300 HH2 TRP 38 HH2 TRP 38 9.289 -0.928 0.390 Start of MODEL 6 Raw file had 300 H/Q atoms Start of MODEL 6 1 1H ALA 1 2H ALA 1 -0.056 11.864 0.782 2 2H ALA 1 1H ALA 1 -1.602 11.967 0.086 3 3H ALA 1 3H ALA 1 -0.818 13.372 0.617 4 HA ALA 1 HA ALA 1 -1.577 13.155 2.663 5 1HB ALA 1 3HB ALA 1 -3.222 11.403 1.012 6 2HB ALA 1 2HB ALA 1 -3.190 10.878 2.695 7 3HB ALA 1 1HB ALA 1 -3.707 12.515 2.292 8 HA PRO 2 HA PRO 2 -0.212 8.925 4.288 9 1HB PRO 2 2HB PRO 2 0.310 6.904 2.496 10 2HB PRO 2 1HB PRO 2 -1.289 7.197 3.201 11 1HG PRO 2 2HG PRO 2 -0.311 7.797 0.448 12 2HG PRO 2 1HG PRO 2 -1.959 7.463 1.006 13 1HD PRO 2 2HD PRO 2 -0.904 10.016 0.413 14 2HD PRO 2 1HD PRO 2 -2.410 9.689 1.297 15 H LEU 3 H LEU 3 1.888 9.216 4.950 16 HA LEU 3 HA LEU 3 3.946 10.048 3.055 17 1HB LEU 3 2HB LEU 3 3.596 10.007 5.929 18 2HB LEU 3 1HB LEU 3 5.167 9.336 5.494 19 HG LEU 3 HG LEU 3 5.705 11.319 4.187 20 1HD1 LEU 3 3HD1 LEU 3 2.810 11.796 4.520 21 2HD1 LEU 3 2HD1 LEU 3 3.815 13.231 4.733 22 3HD1 LEU 3 1HD1 LEU 3 3.893 12.311 3.229 23 1HD2 LEU 3 1HD2 LEU 3 4.694 11.717 6.995 24 2HD2 LEU 3 3HD2 LEU 3 6.359 11.608 6.430 25 3HD2 LEU 3 2HD2 LEU 3 5.412 13.057 6.107 26 H SER 4 H SER 4 4.001 8.164 1.663 27 HA SER 4 HA SER 4 4.740 6.039 0.990 28 1HB SER 4 2HB SER 4 6.816 6.207 3.149 29 2HB SER 4 1HB SER 4 6.981 5.652 1.485 30 HG SER 4 HG SER 4 7.550 8.017 2.408 31 H CYS 5 H CYS 5 2.630 5.903 2.899 32 HA CYS 5 HA CYS 5 1.643 4.408 4.419 33 1HB CYS 5 2HB CYS 5 3.707 2.565 3.178 34 2HB CYS 5 1HB CYS 5 2.306 2.044 4.115 35 H GLY 6 H GLY 6 3.432 6.044 5.708 36 1HA GLY 6 2HA GLY 6 5.575 4.817 7.083 37 2HA GLY 6 1HA GLY 6 4.650 6.183 7.706 38 NH1 ARG 7 NH1 ARG 7 -2.160 4.153 4.939 39 NH2 ARG 7 NH2 ARG 7 -3.997 3.476 6.096 40 H ARG 7 H ARG 7 2.120 4.519 7.573 41 HA ARG 7 HA ARG 7 1.987 3.667 10.241 42 1HB ARG 7 2HB ARG 7 0.043 2.220 9.448 43 2HB ARG 7 1HB ARG 7 -0.063 3.933 9.043 44 1HG ARG 7 2HG ARG 7 0.651 3.522 6.779 45 2HG ARG 7 1HG ARG 7 1.064 1.850 7.154 46 1HD ARG 7 2HD ARG 7 -1.063 1.790 6.050 47 2HD ARG 7 1HD ARG 7 -1.378 1.499 7.760 48 HE ARG 7 HE ARG 7 -1.981 3.983 7.868 49 1HH1 ARG 7 2HH1 ARG 7 -1.172 4.305 4.896 50 2HH1 ARG 7 1HH1 ARG 7 -2.732 4.357 4.141 51 1HH2 ARG 7 1HH2 ARG 7 -4.408 3.111 6.934 52 2HH2 ARG 7 2HH2 ARG 7 -4.578 3.685 5.306 53 H ASN 8 H ASN 8 3.070 1.845 7.391 54 HA ASN 8 HA ASN 8 4.057 -0.243 9.275 55 1HB ASN 8 2HB ASN 8 2.368 -0.650 6.817 56 2HB ASN 8 1HB ASN 8 3.474 -1.907 7.367 57 1HD2 ASN 8 2HD2 ASN 8 0.041 -1.199 9.437 58 2HD2 ASN 8 1HD2 ASN 8 0.465 -0.236 8.105 59 H GLY 9 H GLY 9 5.145 2.050 7.412 60 1HA GLY 9 2HA GLY 9 7.056 2.369 6.102 61 2HA GLY 9 1HA GLY 9 7.667 0.909 6.881 62 H GLY 10 H GLY 10 5.205 1.730 4.408 63 1HA GLY 10 2HA GLY 10 6.359 -0.479 2.755 64 2HA GLY 10 1HA GLY 10 4.614 -0.266 2.900 65 H VAL 11 H VAL 11 4.390 0.131 0.624 66 HA VAL 11 HA VAL 11 5.249 2.880 -0.141 67 HB VAL 11 HB VAL 11 5.250 1.407 -2.526 68 1HG1 VAL 11 2HG1 VAL 11 7.114 2.895 -0.821 69 2HG1 VAL 11 1HG1 VAL 11 7.911 1.661 -1.797 70 3HG1 VAL 11 3HG1 VAL 11 6.940 2.911 -2.576 71 1HG2 VAL 11 1HG2 VAL 11 6.730 -0.066 -0.318 72 2HG2 VAL 11 3HG2 VAL 11 5.352 -0.680 -1.234 73 3HG2 VAL 11 2HG2 VAL 11 6.892 -0.397 -2.042 74 H CYS 12 H CYS 12 3.729 3.986 -1.389 75 HA CYS 12 HA CYS 12 1.014 2.876 -1.360 76 1HB CYS 12 2HB CYS 12 2.177 5.531 -2.239 77 2HB CYS 12 1HB CYS 12 0.470 5.134 -2.424 78 H ILE 13 H ILE 13 1.241 1.138 -2.912 79 HA ILE 13 HA ILE 13 1.875 1.979 -5.691 80 HB ILE 13 HB ILE 13 1.301 -0.846 -4.811 81 1HG1 ILE 13 2HG1 ILE 13 3.861 0.748 -4.491 82 2HG1 ILE 13 1HG1 ILE 13 2.962 -0.094 -3.231 83 1HG2 ILE 13 2HG2 ILE 13 2.939 0.465 -6.996 84 2HG2 ILE 13 1HG2 ILE 13 3.001 -1.262 -6.645 85 3HG2 ILE 13 3HG2 ILE 13 1.494 -0.527 -7.191 86 1HD1 ILE 13 2HD1 ILE 13 4.236 -1.478 -5.605 87 2HD1 ILE 13 1HD1 ILE 13 4.995 -1.339 -4.019 88 3HD1 ILE 13 3HD1 ILE 13 3.494 -2.245 -4.201 89 HA PRO 14 HA PRO 14 -2.525 2.033 -6.348 90 1HB PRO 14 2HB PRO 14 -2.344 2.979 -8.921 91 2HB PRO 14 1HB PRO 14 -2.189 4.010 -7.488 92 1HG PRO 14 2HG PRO 14 -0.067 3.057 -9.351 93 2HG PRO 14 1HG PRO 14 -0.093 4.500 -8.325 94 1HD PRO 14 2HD PRO 14 1.293 2.084 -7.775 95 2HD PRO 14 1HD PRO 14 1.018 3.421 -6.638 96 H ILE 15 H ILE 15 -3.968 1.131 -8.172 97 HA ILE 15 HA ILE 15 -4.671 -0.710 -9.418 98 HB ILE 15 HB ILE 15 -1.772 -0.818 -10.313 99 1HG1 ILE 15 2HG1 ILE 15 -2.841 1.455 -10.521 100 2HG1 ILE 15 1HG1 ILE 15 -2.387 0.731 -12.063 101 1HG2 ILE 15 3HG2 ILE 15 -3.798 -2.582 -10.844 102 2HG2 ILE 15 2HG2 ILE 15 -3.983 -1.435 -12.170 103 3HG2 ILE 15 1HG2 ILE 15 -2.447 -2.264 -11.932 104 1HD1 ILE 15 3HD1 ILE 15 -4.859 -0.223 -11.966 105 2HD1 ILE 15 2HD1 ILE 15 -5.113 1.159 -10.900 106 3HD1 ILE 15 1HD1 ILE 15 -4.546 1.410 -12.550 107 NH1 ARG 16 NH2 ARG 16 -1.357 -8.556 -8.315 108 NH2 ARG 16 NH1 ARG 16 0.482 -8.837 -9.622 109 H ARG 16 H ARG 16 -1.468 -2.165 -9.177 110 HA ARG 16 HA ARG 16 -2.372 -3.827 -6.894 111 1HB ARG 16 2HB ARG 16 -1.603 -5.883 -8.150 112 2HB ARG 16 1HB ARG 16 -3.074 -5.153 -8.789 113 1HG ARG 16 2HG ARG 16 -2.085 -4.845 -10.786 114 2HG ARG 16 1HG ARG 16 -0.802 -3.904 -10.025 115 1HD ARG 16 2HD ARG 16 0.106 -5.882 -11.206 116 2HD ARG 16 1HD ARG 16 0.409 -5.966 -9.473 117 HE ARG 16 HE ARG 16 -1.863 -7.445 -10.740 118 1HH1 ARG 16 1HH2 ARG 16 -2.222 -8.086 -8.126 119 2HH1 ARG 16 2HH2 ARG 16 -1.034 -9.271 -7.693 120 1HH2 ARG 16 2HH1 ARG 16 1.017 -8.582 -10.429 121 2HH2 ARG 16 1HH1 ARG 16 0.817 -9.555 -9.009 122 H CYS 17 H CYS 17 -0.359 -5.471 -6.496 123 HA CYS 17 HA CYS 17 2.147 -3.889 -6.849 124 1HB CYS 17 2HB CYS 17 2.021 -5.410 -4.349 125 2HB CYS 17 1HB CYS 17 2.503 -3.736 -4.618 126 HA PRO 18 HA PRO 18 3.935 -7.738 -7.949 127 1HB PRO 18 2HB PRO 18 6.501 -7.369 -7.030 128 2HB PRO 18 1HB PRO 18 5.859 -6.578 -8.480 129 1HG PRO 18 2HG PRO 18 6.379 -5.418 -5.782 130 2HG PRO 18 1HG PRO 18 6.358 -4.617 -7.361 131 1HD PRO 18 2HD PRO 18 4.286 -4.532 -5.439 132 2HD PRO 18 1HD PRO 18 4.147 -4.042 -7.141 133 H VAL 19 H VAL 19 4.978 -9.716 -6.998 134 HA VAL 19 HA VAL 19 3.837 -10.447 -4.496 135 HB VAL 19 HB VAL 19 5.330 -12.437 -4.634 136 1HG1 VAL 19 2HG1 VAL 19 3.249 -11.734 -6.300 137 2HG1 VAL 19 1HG1 VAL 19 4.510 -12.190 -7.447 138 3HG1 VAL 19 3HG1 VAL 19 3.978 -13.338 -6.217 139 1HG2 VAL 19 1HG2 VAL 19 6.719 -10.634 -6.533 140 2HG2 VAL 19 3HG2 VAL 19 7.367 -11.937 -5.537 141 3HG2 VAL 19 2HG2 VAL 19 6.562 -12.310 -7.062 142 HA PRO 20 HA PRO 20 4.304 -11.879 -2.940 143 1HB PRO 20 2HB PRO 20 3.971 -11.548 -0.231 144 2HB PRO 20 1HB PRO 20 5.254 -12.537 -0.949 145 1HG PRO 20 2HG PRO 20 5.449 -9.850 0.325 146 2HG PRO 20 1HG PRO 20 6.689 -11.104 0.159 147 1HD PRO 20 2HD PRO 20 6.461 -8.767 -1.430 148 2HD PRO 20 1HD PRO 20 7.496 -10.168 -1.771 149 H MET 21 H MET 21 4.114 -8.518 -2.683 150 HA MET 21 HA MET 21 2.311 -7.030 -2.643 151 1HB MET 21 2HB MET 21 1.465 -8.748 -4.346 152 2HB MET 21 1HB MET 21 0.538 -9.454 -3.023 153 1HG MET 21 2HG MET 21 -0.740 -7.469 -2.720 154 2HG MET 21 1HG MET 21 0.366 -6.518 -3.709 155 1HE MET 21 1HE MET 21 -2.097 -9.033 -3.227 156 2HE MET 21 3HE MET 21 -3.142 -9.012 -4.654 157 3HE MET 21 2HE MET 21 -1.771 -10.114 -4.579 158 NH1 ARG 22 NH1 ARG 22 5.443 -10.924 5.285 159 NH2 ARG 22 NH2 ARG 22 5.755 -11.735 3.184 160 H ARG 22 H ARG 22 3.056 -7.198 -0.215 161 HA ARG 22 HA ARG 22 1.005 -8.442 1.509 162 1HB ARG 22 2HB ARG 22 3.687 -8.088 1.849 163 2HB ARG 22 1HB ARG 22 3.058 -6.695 2.730 164 1HG ARG 22 2HG ARG 22 2.778 -8.147 4.449 165 2HG ARG 22 1HG ARG 22 1.366 -8.707 3.551 166 1HD ARG 22 2HD ARG 22 2.709 -10.643 4.083 167 2HD ARG 22 1HD ARG 22 2.872 -10.336 2.354 168 HE ARG 22 HE ARG 22 5.025 -8.999 3.250 169 1HH1 ARG 22 2HH1 ARG 22 5.059 -10.229 5.898 170 2HH1 ARG 22 1HH1 ARG 22 5.969 -11.686 5.667 171 1HH2 ARG 22 1HH2 ARG 22 5.607 -11.659 2.197 172 2HH2 ARG 22 2HH2 ARG 22 6.284 -12.502 3.551 173 H GLN 23 H GLN 23 -0.870 -7.256 1.542 174 HA GLN 23 HA GLN 23 -0.888 -4.366 1.307 175 1HB GLN 23 2HB GLN 23 -2.812 -6.459 1.236 176 2HB GLN 23 1HB GLN 23 -3.297 -5.355 2.524 177 1HG GLN 23 2HG GLN 23 -4.292 -4.423 0.599 178 2HG GLN 23 1HG GLN 23 -2.822 -3.472 0.806 179 1HE2 GLN 23 2HE2 GLN 23 -2.749 -6.351 -2.139 180 2HE2 GLN 23 1HE2 GLN 23 -3.581 -6.674 -0.695 181 H ILE 24 H ILE 24 -0.454 -2.967 2.920 182 HA ILE 24 HA ILE 24 -0.838 -3.900 5.738 183 HB ILE 24 HB ILE 24 1.077 -2.345 6.296 184 1HG1 ILE 24 2HG1 ILE 24 1.362 -2.371 3.277 185 2HG1 ILE 24 1HG1 ILE 24 0.981 -0.966 4.270 186 1HG2 ILE 24 3HG2 ILE 24 1.255 -4.872 5.911 187 2HG2 ILE 24 2HG2 ILE 24 1.876 -4.480 4.308 188 3HG2 ILE 24 1HG2 ILE 24 2.752 -3.954 5.745 189 1HD1 ILE 24 3HD1 ILE 24 3.255 -1.907 5.478 190 2HD1 ILE 24 2HD1 ILE 24 3.566 -2.277 3.783 191 3HD1 ILE 24 1HD1 ILE 24 3.222 -0.618 4.275 192 H GLY 25 H GLY 25 -1.999 -1.786 3.441 193 1HA GLY 25 2HA GLY 25 -3.662 -0.327 5.148 194 2HA GLY 25 1HA GLY 25 -2.198 0.646 4.978 195 H THR 26 H THR 26 -3.975 2.084 3.925 196 HA THR 26 HA THR 26 -4.086 1.414 1.014 197 HB THR 26 HB THR 26 -6.224 2.780 1.014 198 HG1 THR 26 HG1 THR 26 -6.968 3.504 2.857 199 1HG2 THR 26 3HG2 THR 26 -6.097 0.257 2.687 200 2HG2 THR 26 2HG2 THR 26 -7.576 0.927 1.998 201 3HG2 THR 26 1HG2 THR 26 -6.292 0.344 0.937 202 H CYS 27 H CYS 27 -4.235 3.433 -0.364 203 HA CYS 27 HA CYS 27 -2.979 5.788 0.960 204 1HB CYS 27 2HB CYS 27 -2.042 4.369 -1.543 205 2HB CYS 27 1HB CYS 27 -1.543 6.009 -1.129 206 H PHE 28 H PHE 28 -3.908 7.684 0.336 207 HA PHE 28 HA PHE 28 -5.377 9.153 -0.739 208 1HB PHE 28 2HB PHE 28 -4.676 7.440 -3.143 209 2HB PHE 28 1HB PHE 28 -5.418 9.039 -3.198 210 HD1 PHE 28 HD2 PHE 28 -4.157 11.034 -2.363 211 HD2 PHE 28 HD1 PHE 28 -2.325 7.169 -2.768 212 HE1 PHE 28 HE2 PHE 28 -1.914 12.083 -2.239 213 HE2 PHE 28 HE1 PHE 28 -0.081 8.220 -2.644 214 HZ PHE 28 HZ PHE 28 0.124 10.676 -2.379 215 H GLY 29 H GLY 29 -6.512 6.750 0.504 216 1HA GLY 29 2HA GLY 29 -8.862 6.240 0.667 217 2HA GLY 29 1HA GLY 29 -9.058 6.739 -1.013 218 NH1 ARG 30 NH1 ARG 30 -9.409 -0.800 -3.810 219 NH2 ARG 30 NH2 ARG 30 -10.415 -2.283 -2.413 220 H ARG 30 H ARG 30 -9.810 4.923 -2.032 221 HA ARG 30 HA ARG 30 -8.522 2.333 -1.406 222 1HB ARG 30 2HB ARG 30 -11.132 3.155 -2.585 223 2HB ARG 30 1HB ARG 30 -10.479 1.575 -3.013 224 1HG ARG 30 2HG ARG 30 -10.213 2.088 -0.162 225 2HG ARG 30 1HG ARG 30 -11.894 2.205 -0.684 226 1HD ARG 30 2HD ARG 30 -11.109 -0.127 -0.012 227 2HD ARG 30 1HD ARG 30 -11.863 -0.001 -1.601 228 HE ARG 30 HE ARG 30 -8.885 0.028 -1.314 229 1HH1 ARG 30 2HH1 ARG 30 -8.988 0.100 -3.966 230 2HH1 ARG 30 1HH1 ARG 30 -9.482 -1.451 -4.566 231 1HH2 ARG 30 1HH2 ARG 30 -10.764 -2.517 -1.504 232 2HH2 ARG 30 2HH2 ARG 30 -10.494 -2.943 -3.162 233 HA PRO 31 HA PRO 31 -7.763 2.982 -6.117 234 1HB PRO 31 2HB PRO 31 -6.316 5.275 -6.588 235 2HB PRO 31 1HB PRO 31 -8.076 5.169 -6.767 236 1HG PRO 31 2HG PRO 31 -6.481 6.446 -4.593 237 2HG PRO 31 1HG PRO 31 -8.105 6.844 -5.176 238 1HD PRO 31 2HD PRO 31 -7.522 5.398 -2.834 239 2HD PRO 31 1HD PRO 31 -9.103 5.469 -3.640 240 H VAL 32 H VAL 32 -5.445 4.552 -3.867 241 HA VAL 32 HA VAL 32 -3.337 2.745 -4.936 242 HB VAL 32 HB VAL 32 -2.930 5.019 -2.987 243 1HG1 VAL 32 2HG1 VAL 32 -1.227 3.334 -4.794 244 2HG1 VAL 32 1HG1 VAL 32 -0.704 4.969 -4.392 245 3HG1 VAL 32 3HG1 VAL 32 -0.957 3.783 -3.110 246 1HG2 VAL 32 2HG2 VAL 32 -4.144 5.666 -5.187 247 2HG2 VAL 32 1HG2 VAL 32 -2.681 6.555 -4.769 248 3HG2 VAL 32 3HG2 VAL 32 -2.618 5.274 -5.978 249 H LYS 33 H LYS 33 -2.176 1.385 -3.446 250 HA LYS 33 HA LYS 33 -3.461 1.147 -0.758 251 1HB LYS 33 2HB LYS 33 -2.443 -1.174 -2.402 252 2HB LYS 33 1HB LYS 33 -3.398 -1.245 -0.922 253 1HG LYS 33 2HG LYS 33 -5.351 -0.477 -2.002 254 2HG LYS 33 1HG LYS 33 -4.452 0.133 -3.389 255 1HD LYS 33 2HD LYS 33 -4.849 -2.778 -2.639 256 2HD LYS 33 1HD LYS 33 -5.569 -1.945 -4.016 257 1HE LYS 33 2HE LYS 33 -2.648 -2.597 -3.570 258 2HE LYS 33 1HE LYS 33 -3.688 -3.145 -4.882 259 1HZ LYS 33 1HZ LYS 33 -3.912 -0.544 -5.214 260 2HZ LYS 33 3HZ LYS 33 -2.370 -0.569 -4.505 261 3HZ LYS 33 2HZ LYS 33 -2.665 -1.444 -5.929 262 H CYS 34 H CYS 34 -2.003 -0.189 0.728 263 HA CYS 34 HA CYS 34 0.793 0.763 0.364 264 1HB CYS 34 2HB CYS 34 -0.814 -0.117 2.765 265 2HB CYS 34 1HB CYS 34 0.939 0.037 2.829 266 H CYS 35 H CYS 35 1.891 -0.809 -0.776 267 HA CYS 35 HA CYS 35 1.433 -3.646 0.024 268 1HB CYS 35 2HB CYS 35 3.003 -2.769 -2.392 269 2HB CYS 35 1HB CYS 35 2.159 -4.292 -2.119 270 NH1 ARG 36 NH2 ARG 36 5.276 -3.736 7.397 271 NH2 ARG 36 NH1 ARG 36 4.681 -5.795 6.642 272 H ARG 36 H ARG 36 3.222 -4.931 0.630 273 HA ARG 36 HA ARG 36 5.852 -3.550 0.838 274 1HB ARG 36 2HB ARG 36 4.142 -3.968 3.037 275 2HB ARG 36 1HB ARG 36 5.370 -5.230 3.151 276 1HG ARG 36 2HG ARG 36 7.150 -3.552 2.973 277 2HG ARG 36 1HG ARG 36 5.948 -2.276 2.789 278 1HD ARG 36 2HD ARG 36 6.905 -2.572 5.138 279 2HD ARG 36 1HD ARG 36 5.148 -2.571 5.018 280 HE ARG 36 HE ARG 36 6.500 -5.208 4.960 281 1HH1 ARG 36 1HH2 ARG 36 5.767 -2.872 7.266 282 2HH1 ARG 36 2HH2 ARG 36 4.751 -3.887 8.236 283 1HH2 ARG 36 2HH1 ARG 36 4.720 -6.505 5.932 284 2HH2 ARG 36 1HH1 ARG 36 4.155 -5.956 7.478 285 H SER 37 H SER 37 7.625 -5.128 1.203 286 HA SER 37 HA SER 37 7.058 -7.632 -0.255 287 1HB SER 37 2HB SER 37 9.793 -7.333 0.651 288 2HB SER 37 1HB SER 37 9.171 -7.395 -0.997 289 HG SER 37 HG SER 37 9.822 -5.366 -0.933 290 CH2 TRP 38 CH2 TRP 38 10.177 -2.825 3.521 291 H TRP 38 HN TRP 38 7.732 -6.511 2.973 292 HA TRP 38 HA TRP 38 7.806 -9.355 3.887 293 1HB TRP 38 2HB TRP 38 9.155 -8.594 5.802 294 2HB TRP 38 1HB TRP 38 9.959 -8.188 4.287 295 HD1 TRP 38 HD1 TRP 38 8.337 -6.653 7.325 296 HE1 TRP 38 HE1 TRP 38 8.631 -4.094 7.256 297 HE3 TRP 38 HE3 TRP 38 10.181 -6.108 2.600 298 HZ2 TRP 38 HZ2 TRP 38 9.531 -2.079 5.434 299 HZ3 TRP 38 HZ3 TRP 38 10.748 -3.862 1.722 300 HH2 TRP 38 HH2 TRP 38 10.426 -1.848 3.132 Start of MODEL 7 Raw file had 300 H/Q atoms Start of MODEL 7 1 1H ALA 1 3H ALA 1 6.784 2.809 9.779 2 2H ALA 1 2H ALA 1 6.517 1.988 8.317 3 3H ALA 1 1H ALA 1 7.117 1.150 9.669 4 HA ALA 1 HA ALA 1 9.202 2.176 9.545 5 1HB ALA 1 3HB ALA 1 8.130 1.555 6.780 6 2HB ALA 1 2HB ALA 1 9.837 1.823 7.119 7 3HB ALA 1 1HB ALA 1 8.995 0.461 7.857 8 HA PRO 2 HA PRO 2 9.401 6.405 8.416 9 1HB PRO 2 2HB PRO 2 12.013 6.603 7.570 10 2HB PRO 2 1HB PRO 2 11.535 6.458 9.270 11 1HG PRO 2 2HG PRO 2 12.753 4.409 7.482 12 2HG PRO 2 1HG PRO 2 12.814 4.538 9.247 13 1HD PRO 2 2HD PRO 2 11.159 2.780 7.769 14 2HD PRO 2 1HD PRO 2 11.010 3.150 9.500 15 H LEU 3 H LEU 3 8.882 7.640 6.646 16 HA LEU 3 HA LEU 3 8.450 8.208 4.423 17 1HB LEU 3 2HB LEU 3 11.157 7.127 4.468 18 2HB LEU 3 1HB LEU 3 10.367 6.837 2.918 19 HG LEU 3 HG LEU 3 11.517 9.013 2.900 20 1HD1 LEU 3 1HD1 LEU 3 8.984 8.517 2.037 21 2HD1 LEU 3 3HD1 LEU 3 8.697 9.900 3.094 22 3HD1 LEU 3 2HD1 LEU 3 9.831 10.036 1.751 23 1HD2 LEU 3 1HD2 LEU 3 9.693 9.614 5.252 24 2HD2 LEU 3 3HD2 LEU 3 11.455 9.521 5.286 25 3HD2 LEU 3 2HD2 LEU 3 10.657 10.822 4.404 26 H SER 4 H SER 4 7.054 5.980 5.511 27 HA SER 4 HA SER 4 6.422 4.580 2.987 28 1HB SER 4 2HB SER 4 6.336 2.600 5.033 29 2HB SER 4 1HB SER 4 7.346 2.626 3.591 30 HG SER 4 HG SER 4 8.916 3.703 4.728 31 H CYS 5 H CYS 5 4.413 3.053 3.516 32 HA CYS 5 HA CYS 5 2.574 4.679 5.221 33 1HB CYS 5 2HB CYS 5 1.715 4.759 3.029 34 2HB CYS 5 1HB CYS 5 2.157 3.084 2.699 35 H GLY 6 H GLY 6 1.412 3.639 6.823 36 1HA GLY 6 2HA GLY 6 0.521 1.796 8.038 37 2HA GLY 6 1HA GLY 6 1.321 0.700 6.911 38 NH1 ARG 7 NH1 ARG 7 5.329 -2.372 13.351 39 NH2 ARG 7 NH2 ARG 7 4.401 -4.439 13.507 40 H ARG 7 H ARG 7 1.352 0.660 9.870 41 HA ARG 7 HA ARG 7 3.843 1.620 10.879 42 1HB ARG 7 2HB ARG 7 3.546 -0.178 12.634 43 2HB ARG 7 1HB ARG 7 2.157 0.892 12.444 44 1HG ARG 7 2HG ARG 7 0.823 -0.816 11.805 45 2HG ARG 7 1HG ARG 7 2.004 -1.382 10.624 46 1HD ARG 7 2HD ARG 7 2.356 -1.880 13.583 47 2HD ARG 7 1HD ARG 7 1.430 -2.980 12.566 48 HE ARG 7 HE ARG 7 3.646 -3.063 11.158 49 1HH1 ARG 7 2HH1 ARG 7 5.341 -1.454 12.953 50 2HH1 ARG 7 1HH1 ARG 7 6.023 -2.631 14.024 51 1HH2 ARG 7 1HH2 ARG 7 3.706 -5.101 13.223 52 2HH2 ARG 7 2HH2 ARG 7 5.082 -4.696 14.195 53 H ASN 8 H ASN 8 3.032 -1.178 8.942 54 HA ASN 8 HA ASN 8 5.446 -2.671 9.435 55 1HB ASN 8 2HB ASN 8 3.390 -2.669 7.223 56 2HB ASN 8 1HB ASN 8 4.830 -3.683 7.134 57 1HD2 ASN 8 2HD2 ASN 8 1.771 -4.762 9.558 58 2HD2 ASN 8 1HD2 ASN 8 1.681 -3.386 8.566 59 H GLY 9 H GLY 9 4.470 -0.546 6.724 60 1HA GLY 9 2HA GLY 9 6.200 1.153 6.038 61 2HA GLY 9 1HA GLY 9 7.385 -0.144 6.191 62 H GLY 10 H GLY 10 4.209 0.255 4.572 63 1HA GLY 10 2HA GLY 10 5.314 -1.270 2.275 64 2HA GLY 10 1HA GLY 10 3.603 -0.946 2.560 65 H VAL 11 H VAL 11 4.724 -0.408 0.066 66 HA VAL 11 HA VAL 11 5.144 2.538 0.045 67 HB VAL 11 HB VAL 11 5.230 0.921 -2.464 68 1HG1 VAL 11 3HG1 VAL 11 5.901 3.500 -1.722 69 2HG1 VAL 11 2HG1 VAL 11 7.461 2.681 -1.726 70 3HG1 VAL 11 1HG1 VAL 11 6.463 2.683 -3.181 71 1HG2 VAL 11 3HG2 VAL 11 7.170 0.666 -0.161 72 2HG2 VAL 11 2HG2 VAL 11 6.421 -0.620 -1.109 73 3HG2 VAL 11 1HG2 VAL 11 7.679 0.386 -1.826 74 H CYS 12 H CYS 12 3.799 3.852 -1.341 75 HA CYS 12 HA CYS 12 1.024 2.958 -1.407 76 1HB CYS 12 2HB CYS 12 2.416 5.484 -2.332 77 2HB CYS 12 1HB CYS 12 0.681 5.229 -2.504 78 H ILE 13 H ILE 13 1.136 1.172 -2.893 79 HA ILE 13 HA ILE 13 1.692 1.949 -5.722 80 HB ILE 13 HB ILE 13 1.446 -0.897 -4.781 81 1HG1 ILE 13 2HG1 ILE 13 3.956 0.810 -4.654 82 2HG1 ILE 13 1HG1 ILE 13 3.051 0.236 -3.252 83 1HG2 ILE 13 3HG2 ILE 13 3.013 0.516 -6.962 84 2HG2 ILE 13 2HG2 ILE 13 3.075 -1.217 -6.644 85 3HG2 ILE 13 1HG2 ILE 13 1.570 -0.475 -7.185 86 1HD1 ILE 13 1HD1 ILE 13 3.635 -1.953 -5.061 87 2HD1 ILE 13 3HD1 ILE 13 5.115 -1.120 -4.588 88 3HD1 ILE 13 2HD1 ILE 13 4.043 -1.780 -3.353 89 HA PRO 14 HA PRO 14 -2.749 1.524 -6.001 90 1HB PRO 14 2HB PRO 14 -2.893 2.680 -8.491 91 2HB PRO 14 1HB PRO 14 -2.784 3.609 -6.987 92 1HG PRO 14 2HG PRO 14 -0.689 3.127 -9.050 93 2HG PRO 14 1HG PRO 14 -0.844 4.467 -7.901 94 1HD PRO 14 2HD PRO 14 0.909 2.249 -7.651 95 2HD PRO 14 1HD PRO 14 0.525 3.433 -6.382 96 H ILE 15 H ILE 15 -4.191 0.583 -7.799 97 HA ILE 15 HA ILE 15 -4.741 -1.211 -9.179 98 HB ILE 15 HB ILE 15 -1.909 -0.937 -10.229 99 1HG1 ILE 15 2HG1 ILE 15 -3.430 1.194 -10.095 100 2HG1 ILE 15 1HG1 ILE 15 -2.612 0.817 -11.609 101 1HG2 ILE 15 2HG2 ILE 15 -4.388 -2.348 -11.064 102 2HG2 ILE 15 1HG2 ILE 15 -3.487 -1.536 -12.344 103 3HG2 ILE 15 3HG2 ILE 15 -2.701 -2.771 -11.360 104 1HD1 ILE 15 2HD1 ILE 15 -5.455 0.004 -10.941 105 2HD1 ILE 15 1HD1 ILE 15 -5.015 1.388 -11.941 106 3HD1 ILE 15 3HD1 ILE 15 -4.629 -0.243 -12.481 107 NH1 ARG 16 NH1 ARG 16 1.197 -8.361 -8.900 108 NH2 ARG 16 NH2 ARG 16 2.040 -8.122 -11.002 109 H ARG 16 H ARG 16 -1.375 -2.287 -9.201 110 HA ARG 16 HA ARG 16 -2.078 -4.320 -7.140 111 1HB ARG 16 2HB ARG 16 -0.803 -5.995 -8.562 112 2HB ARG 16 1HB ARG 16 -2.360 -5.491 -9.218 113 1HG ARG 16 2HG ARG 16 -1.410 -4.305 -10.942 114 2HG ARG 16 1HG ARG 16 0.020 -3.876 -10.000 115 1HD ARG 16 2HD ARG 16 -0.582 -6.623 -11.143 116 2HD ARG 16 1HD ARG 16 0.595 -5.479 -11.788 117 HE ARG 16 HE ARG 16 1.559 -5.729 -9.298 118 1HH1 ARG 16 2HH1 ARG 16 0.751 -7.965 -8.094 119 2HH1 ARG 16 1HH1 ARG 16 1.446 -9.332 -8.903 120 1HH2 ARG 16 1HH2 ARG 16 2.234 -7.543 -11.797 121 2HH2 ARG 16 2HH2 ARG 16 2.294 -9.091 -11.019 122 H CYS 17 H CYS 17 0.111 -5.574 -6.616 123 HA CYS 17 HA CYS 17 2.368 -3.630 -6.653 124 1HB CYS 17 2HB CYS 17 2.228 -5.148 -4.168 125 2HB CYS 17 1HB CYS 17 2.401 -3.410 -4.405 126 HA PRO 18 HA PRO 18 4.789 -7.183 -7.508 127 1HB PRO 18 2HB PRO 18 7.167 -6.445 -6.342 128 2HB PRO 18 1HB PRO 18 6.566 -5.752 -7.859 129 1HG PRO 18 2HG PRO 18 6.641 -4.533 -5.138 130 2HG PRO 18 1HG PRO 18 6.653 -3.742 -6.723 131 1HD PRO 18 2HD PRO 18 4.416 -3.981 -5.004 132 2HD PRO 18 1HD PRO 18 4.373 -3.493 -6.713 133 H VAL 19 H VAL 19 6.073 -8.955 -6.413 134 HA VAL 19 HA VAL 19 4.788 -9.847 -4.016 135 HB VAL 19 HB VAL 19 6.500 -11.641 -4.022 136 1HG1 VAL 19 3HG1 VAL 19 4.798 -10.894 -6.274 137 2HG1 VAL 19 2HG1 VAL 19 6.150 -11.910 -6.773 138 3HG1 VAL 19 1HG1 VAL 19 5.037 -12.474 -5.527 139 1HG2 VAL 19 2HG2 VAL 19 7.759 -9.845 -6.108 140 2HG2 VAL 19 1HG2 VAL 19 8.494 -10.479 -4.637 141 3HG2 VAL 19 3HG2 VAL 19 8.146 -11.560 -5.985 142 HA PRO 20 HA PRO 20 5.370 -11.251 -2.445 143 1HB PRO 20 2HB PRO 20 4.840 -11.066 0.244 144 2HB PRO 20 1HB PRO 20 6.298 -11.824 -0.421 145 1HG PRO 20 2HG PRO 20 6.012 -9.190 0.940 146 2HG PRO 20 1HG PRO 20 7.439 -10.231 0.800 147 1HD PRO 20 2HD PRO 20 6.911 -7.895 -0.727 148 2HD PRO 20 1HD PRO 20 8.186 -9.091 -1.039 149 H MET 21 H MET 21 4.638 -8.014 -2.326 150 HA MET 21 HA MET 21 2.630 -6.824 -2.397 151 1HB MET 21 2HB MET 21 2.087 -8.763 -3.976 152 2HB MET 21 1HB MET 21 1.257 -9.511 -2.611 153 1HG MET 21 2HG MET 21 -0.460 -7.995 -2.648 154 2HG MET 21 1HG MET 21 0.586 -6.667 -3.151 155 1HE MET 21 2HE MET 21 -1.004 -9.828 -3.798 156 2HE MET 21 1HE MET 21 -1.813 -9.679 -5.357 157 3HE MET 21 3HE MET 21 -0.168 -10.321 -5.268 158 NH1 ARG 22 NH2 ARG 22 4.767 -11.195 3.140 159 NH2 ARG 22 NH1 ARG 22 6.894 -10.641 3.714 160 H ARG 22 H ARG 22 3.494 -6.961 0.108 161 HA ARG 22 HA ARG 22 1.422 -8.197 1.817 162 1HB ARG 22 2HB ARG 22 4.125 -7.711 2.177 163 2HB ARG 22 1HB ARG 22 3.368 -6.431 3.124 164 1HG ARG 22 2HG ARG 22 2.135 -7.996 4.439 165 2HG ARG 22 1HG ARG 22 2.515 -9.325 3.344 166 1HD ARG 22 2HD ARG 22 4.415 -7.864 5.194 167 2HD ARG 22 1HD ARG 22 3.962 -9.565 5.250 168 HE ARG 22 HE ARG 22 5.751 -8.333 3.204 169 1HH1 ARG 22 1HH2 ARG 22 3.814 -10.930 2.983 170 2HH1 ARG 22 2HH2 ARG 22 5.045 -12.149 3.013 171 1HH2 ARG 22 2HH1 ARG 22 7.565 -9.949 3.995 172 2HH2 ARG 22 1HH1 ARG 22 7.181 -11.589 3.588 173 H GLN 23 H GLN 23 -0.396 -6.906 1.239 174 HA GLN 23 HA GLN 23 -0.306 -4.015 1.294 175 1HB GLN 23 2HB GLN 23 -2.162 -5.990 0.503 176 2HB GLN 23 1HB GLN 23 -2.953 -5.076 1.788 177 1HG GLN 23 2HG GLN 23 -2.905 -3.088 0.597 178 2HG GLN 23 1HG GLN 23 -1.485 -3.562 -0.338 179 1HE2 GLN 23 2HE2 GLN 23 -4.994 -5.374 -1.506 180 2HE2 GLN 23 1HE2 GLN 23 -4.636 -5.261 0.149 181 H ILE 24 H ILE 24 -0.212 -2.789 3.105 182 HA ILE 24 HA ILE 24 -1.477 -3.868 5.587 183 HB ILE 24 HB ILE 24 0.360 -2.855 6.893 184 1HG1 ILE 24 2HG1 ILE 24 0.851 -1.475 4.484 185 2HG1 ILE 24 1HG1 ILE 24 1.801 -1.384 5.966 186 1HG2 ILE 24 3HG2 ILE 24 0.527 -5.217 6.197 187 2HG2 ILE 24 2HG2 ILE 24 1.317 -4.724 4.700 188 3HG2 ILE 24 1HG2 ILE 24 2.120 -4.464 6.249 189 1HD1 ILE 24 2HD1 ILE 24 2.210 -3.512 3.850 190 2HD1 ILE 24 1HD1 ILE 24 3.130 -2.011 3.914 191 3HD1 ILE 24 3HD1 ILE 24 3.247 -3.171 5.235 192 H GLY 25 H GLY 25 -2.597 -2.027 3.620 193 1HA GLY 25 2HA GLY 25 -4.005 -0.195 4.952 194 2HA GLY 25 1HA GLY 25 -2.435 0.613 4.952 195 H THR 26 H THR 26 -3.934 2.197 3.684 196 HA THR 26 HA THR 26 -3.487 1.649 0.801 197 HB THR 26 HB THR 26 -5.791 2.690 0.381 198 HG1 THR 26 HG1 THR 26 -6.352 3.482 2.324 199 1HG2 THR 26 1HG2 THR 26 -5.127 0.199 0.296 200 2HG2 THR 26 3HG2 THR 26 -5.926 0.064 1.863 201 3HG2 THR 26 2HG2 THR 26 -6.845 0.570 0.444 202 H CYS 27 H CYS 27 -3.592 3.705 -0.483 203 HA CYS 27 HA CYS 27 -2.913 6.060 1.233 204 1HB CYS 27 2HB CYS 27 -1.821 5.435 -1.524 205 2HB CYS 27 1HB CYS 27 -1.335 6.765 -0.475 206 H PHE 28 H PHE 28 -3.726 8.064 0.581 207 HA PHE 28 HA PHE 28 -5.311 9.519 -0.341 208 1HB PHE 28 2HB PHE 28 -5.025 7.898 -2.873 209 2HB PHE 28 1HB PHE 28 -5.377 9.619 -2.714 210 HD1 PHE 28 HD2 PHE 28 -3.555 11.021 -1.395 211 HD2 PHE 28 HD1 PHE 28 -2.827 7.240 -3.295 212 HE1 PHE 28 HE2 PHE 28 -1.128 11.522 -1.464 213 HE2 PHE 28 HE1 PHE 28 -0.399 7.741 -3.365 214 HZ PHE 28 HZ PHE 28 0.450 9.883 -2.448 215 H GLY 29 H GLY 29 -6.392 7.298 1.055 216 1HA GLY 29 2HA GLY 29 -8.717 6.735 1.350 217 2HA GLY 29 1HA GLY 29 -8.986 7.072 -0.364 218 NH1 ARG 30 NH1 ARG 30 -10.330 -0.015 3.406 219 NH2 ARG 30 NH2 ARG 30 -8.269 0.944 3.443 220 H ARG 30 H ARG 30 -9.699 5.116 -1.179 221 HA ARG 30 HA ARG 30 -8.100 2.708 -0.463 222 1HB ARG 30 2HB ARG 30 -10.793 2.683 -1.809 223 2HB ARG 30 1HB ARG 30 -10.004 1.387 -0.913 224 1HG ARG 30 2HG ARG 30 -11.040 3.992 0.245 225 2HG ARG 30 1HG ARG 30 -11.752 2.396 0.472 226 1HD ARG 30 2HD ARG 30 -8.971 3.217 1.367 227 2HD ARG 30 1HD ARG 30 -10.373 3.047 2.421 228 HE ARG 30 HE ARG 30 -9.598 0.659 0.853 229 1HH1 ARG 30 2HH1 ARG 30 -11.201 -0.180 2.937 230 2HH1 ARG 30 1HH1 ARG 30 -10.169 -0.410 4.311 231 1HH2 ARG 30 1HH2 ARG 30 -7.566 1.511 3.002 232 2HH2 ARG 30 2HH2 ARG 30 -8.096 0.554 4.349 233 HA PRO 31 HA PRO 31 -8.102 3.075 -5.254 234 1HB PRO 31 2HB PRO 31 -6.609 5.261 -5.989 235 2HB PRO 31 1HB PRO 31 -8.379 5.274 -5.891 236 1HG PRO 31 2HG PRO 31 -6.386 6.474 -4.026 237 2HG PRO 31 1HG PRO 31 -8.058 6.961 -4.349 238 1HD PRO 31 2HD PRO 31 -7.176 5.498 -2.101 239 2HD PRO 31 1HD PRO 31 -8.861 5.691 -2.631 240 H VAL 32 H VAL 32 -5.404 4.514 -3.364 241 HA VAL 32 HA VAL 32 -3.542 2.656 -4.752 242 HB VAL 32 HB VAL 32 -2.965 4.954 -2.855 243 1HG1 VAL 32 1HG1 VAL 32 -1.243 3.079 -3.080 244 2HG1 VAL 32 3HG1 VAL 32 -1.086 3.557 -4.770 245 3HG1 VAL 32 2HG1 VAL 32 -0.674 4.696 -3.491 246 1HG2 VAL 32 2HG2 VAL 32 -4.053 5.439 -5.161 247 2HG2 VAL 32 1HG2 VAL 32 -2.571 6.304 -4.759 248 3HG2 VAL 32 3HG2 VAL 32 -2.512 4.913 -5.838 249 H LYS 33 H LYS 33 -2.268 1.172 -3.499 250 HA LYS 33 HA LYS 33 -3.335 0.743 -0.737 251 1HB LYS 33 2HB LYS 33 -2.332 -1.297 -2.740 252 2HB LYS 33 1HB LYS 33 -2.848 -1.662 -1.093 253 1HG LYS 33 2HG LYS 33 -4.855 -2.037 -2.147 254 2HG LYS 33 1HG LYS 33 -5.016 -0.296 -1.915 255 1HD LYS 33 2HD LYS 33 -5.400 -0.312 -4.168 256 2HD LYS 33 1HD LYS 33 -3.639 -0.327 -4.250 257 1HE LYS 33 2HE LYS 33 -5.185 -2.906 -4.051 258 2HE LYS 33 1HE LYS 33 -4.949 -2.119 -5.611 259 1HZ LYS 33 1HZ LYS 33 -2.493 -2.037 -4.857 260 2HZ LYS 33 3HZ LYS 33 -2.946 -3.279 -3.792 261 3HZ LYS 33 2HZ LYS 33 -3.129 -3.488 -5.470 262 H CYS 34 H CYS 34 -1.812 -0.013 0.844 263 HA CYS 34 HA CYS 34 0.961 0.873 0.280 264 1HB CYS 34 2HB CYS 34 -0.246 -0.028 2.912 265 2HB CYS 34 1HB CYS 34 1.268 0.845 2.682 266 H CYS 35 H CYS 35 1.525 -0.990 -1.043 267 HA CYS 35 HA CYS 35 1.440 -3.625 0.299 268 1HB CYS 35 2HB CYS 35 2.585 -3.015 -2.428 269 2HB CYS 35 1HB CYS 35 1.998 -4.562 -1.817 270 NH1 ARG 36 NH1 ARG 36 7.408 -6.703 5.497 271 NH2 ARG 36 NH2 ARG 36 6.413 -5.973 7.399 272 H ARG 36 H ARG 36 3.227 -4.628 1.116 273 HA ARG 36 HA ARG 36 5.739 -3.067 1.215 274 1HB ARG 36 2HB ARG 36 4.463 -4.477 3.147 275 2HB ARG 36 1HB ARG 36 5.532 -5.734 2.523 276 1HG ARG 36 2HG ARG 36 7.420 -4.693 3.279 277 2HG ARG 36 1HG ARG 36 6.781 -3.079 2.965 278 1HD ARG 36 2HD ARG 36 7.054 -3.592 5.411 279 2HD ARG 36 1HD ARG 36 5.404 -3.170 4.956 280 HE ARG 36 HE ARG 36 4.790 -5.517 5.193 281 1HH1 ARG 36 2HH1 ARG 36 7.482 -6.696 4.497 282 2HH1 ARG 36 1HH1 ARG 36 8.029 -7.275 6.036 283 1HH2 ARG 36 1HH2 ARG 36 5.725 -5.407 7.856 284 2HH2 ARG 36 2HH2 ARG 36 7.030 -6.542 7.944 285 H SER 37 H SER 37 7.584 -3.728 0.118 286 HA SER 37 HA SER 37 7.249 -5.997 -1.758 287 1HB SER 37 2HB SER 37 9.802 -4.612 -1.893 288 2HB SER 37 1HB SER 37 8.563 -4.790 -3.133 289 HG SER 37 HG SER 37 8.728 -2.625 -2.602 290 CH2 TRP 38 CH2 TRP 38 9.595 -3.612 6.411 291 H TRP 38 HN TRP 38 7.805 -6.239 1.240 292 HA TRP 38 HA TRP 38 9.779 -8.363 1.007 293 1HB TRP 38 2HB TRP 38 11.182 -7.325 2.902 294 2HB TRP 38 1HB TRP 38 11.405 -6.647 1.291 295 HD1 TRP 38 HD1 TRP 38 10.115 -4.303 0.773 296 HE1 TRP 38 HE1 TRP 38 9.488 -2.372 2.360 297 HE3 TRP 38 HE3 TRP 38 10.508 -6.692 5.267 298 HZ2 TRP 38 HZ2 TRP 38 9.196 -1.900 5.166 299 HZ3 TRP 38 HZ3 TRP 38 10.053 -5.479 7.380 300 HH2 TRP 38 HH2 TRP 38 9.398 -3.088 7.334 Start of MODEL 8 Raw file had 300 H/Q atoms Start of MODEL 8 1 1H ALA 1 1H ALA 1 8.364 7.767 -5.980 2 2H ALA 1 3H ALA 1 8.648 6.123 -6.287 3 3H ALA 1 2H ALA 1 8.027 7.121 -7.515 4 HA ALA 1 HA ALA 1 5.941 6.876 -6.835 5 1HB ALA 1 3HB ALA 1 7.285 4.833 -5.040 6 2HB ALA 1 2HB ALA 1 5.548 4.906 -5.333 7 3HB ALA 1 1HB ALA 1 6.652 4.552 -6.662 8 HA PRO 2 HA PRO 2 5.162 9.270 -3.243 9 1HB PRO 2 2HB PRO 2 2.497 8.680 -2.897 10 2HB PRO 2 1HB PRO 2 3.107 9.768 -4.156 11 1HG PRO 2 2HG PRO 2 2.088 6.979 -4.415 12 2HG PRO 2 1HG PRO 2 2.122 8.279 -5.619 13 1HD PRO 2 2HD PRO 2 3.918 6.094 -5.483 14 2HD PRO 2 1HD PRO 2 4.126 7.560 -6.466 15 H LEU 3 H LEU 3 6.178 8.434 -1.409 16 HA LEU 3 HA LEU 3 5.271 5.873 -0.274 17 1HB LEU 3 2HB LEU 3 7.372 7.849 0.666 18 2HB LEU 3 1HB LEU 3 7.068 6.272 1.396 19 HG LEU 3 HG LEU 3 7.832 6.699 -1.506 20 1HD1 LEU 3 3HD1 LEU 3 9.495 7.066 0.613 21 2HD1 LEU 3 2HD1 LEU 3 9.665 5.327 0.375 22 3HD1 LEU 3 1HD1 LEU 3 10.030 6.436 -0.946 23 1HD2 LEU 3 1HD2 LEU 3 7.178 4.320 0.205 24 2HD2 LEU 3 3HD2 LEU 3 6.741 4.641 -1.473 25 3HD2 LEU 3 2HD2 LEU 3 8.383 4.142 -1.070 26 H SER 4 H SER 4 3.055 7.028 -0.014 27 HA SER 4 HA SER 4 2.930 8.782 2.363 28 1HB SER 4 2HB SER 4 0.364 7.912 1.320 29 2HB SER 4 1HB SER 4 1.037 9.539 1.400 30 HG SER 4 HG SER 4 1.590 9.378 -0.620 31 H CYS 5 H CYS 5 3.896 6.194 2.942 32 HA CYS 5 HA CYS 5 1.763 5.263 4.759 33 1HB CYS 5 2HB CYS 5 2.038 3.984 2.354 34 2HB CYS 5 1HB CYS 5 3.144 3.054 3.365 35 H GLY 6 H GLY 6 4.117 6.639 5.396 36 1HA GLY 6 2HA GLY 6 6.317 4.903 6.025 37 2HA GLY 6 1HA GLY 6 6.028 6.485 6.750 38 NH1 ARG 7 NH2 ARG 7 2.699 1.680 12.627 39 NH2 ARG 7 NH1 ARG 7 0.562 1.108 13.130 40 H ARG 7 H ARG 7 3.240 5.454 7.553 41 HA ARG 7 HA ARG 7 3.801 4.793 10.235 42 1HB ARG 7 2HB ARG 7 1.529 5.355 8.878 43 2HB ARG 7 1HB ARG 7 1.345 3.609 9.047 44 1HG ARG 7 2HG ARG 7 2.261 4.590 11.552 45 2HG ARG 7 1HG ARG 7 0.951 5.649 11.032 46 1HD ARG 7 2HD ARG 7 0.010 3.783 12.288 47 2HD ARG 7 1HD ARG 7 -0.454 3.631 10.595 48 HE ARG 7 HE ARG 7 1.118 1.797 10.372 49 1HH1 ARG 7 1HH2 ARG 7 3.356 2.117 12.009 50 2HH1 ARG 7 2HH2 ARG 7 3.020 1.241 13.466 51 1HH2 ARG 7 2HH1 ARG 7 -0.411 1.109 12.899 52 2HH2 ARG 7 1HH1 ARG 7 0.874 0.665 13.972 53 H ASN 8 H ASN 8 3.176 2.635 7.461 54 HA ASN 8 HA ASN 8 3.995 0.347 9.197 55 1HB ASN 8 2HB ASN 8 2.446 0.395 6.593 56 2HB ASN 8 1HB ASN 8 2.931 -1.074 7.440 57 1HD2 ASN 8 2HD2 ASN 8 -0.517 0.414 8.512 58 2HD2 ASN 8 1HD2 ASN 8 0.191 0.468 6.970 59 H GLY 9 H GLY 9 5.414 2.442 7.126 60 1HA GLY 9 2HA GLY 9 7.389 2.346 5.880 61 2HA GLY 9 1HA GLY 9 7.693 0.794 6.661 62 H GLY 10 H GLY 10 4.952 1.688 4.568 63 1HA GLY 10 2HA GLY 10 5.890 -0.438 2.683 64 2HA GLY 10 1HA GLY 10 4.186 -0.167 3.046 65 H VAL 11 H VAL 11 5.147 -0.074 0.407 66 HA VAL 11 HA VAL 11 5.362 2.813 -0.239 67 HB VAL 11 HB VAL 11 5.790 2.014 -2.553 68 1HG1 VAL 11 3HG1 VAL 11 7.391 1.395 -0.189 69 2HG1 VAL 11 2HG1 VAL 11 7.766 0.329 -1.543 70 3HG1 VAL 11 1HG1 VAL 11 7.895 2.077 -1.735 71 1HG2 VAL 11 2HG2 VAL 11 4.399 -0.215 -1.826 72 2HG2 VAL 11 1HG2 VAL 11 5.498 -0.160 -3.203 73 3HG2 VAL 11 3HG2 VAL 11 6.053 -0.801 -1.658 74 H CYS 12 H CYS 12 3.846 3.780 -1.755 75 HA CYS 12 HA CYS 12 1.143 2.587 -1.500 76 1HB CYS 12 2HB CYS 12 2.100 5.336 -2.334 77 2HB CYS 12 1HB CYS 12 0.409 4.843 -2.372 78 H ILE 13 H ILE 13 1.026 1.034 -3.123 79 HA ILE 13 HA ILE 13 1.691 1.912 -5.894 80 HB ILE 13 HB ILE 13 0.979 -0.914 -5.188 81 1HG1 ILE 13 2HG1 ILE 13 3.578 0.505 -4.546 82 2HG1 ILE 13 1HG1 ILE 13 2.547 -0.401 -3.438 83 1HG2 ILE 13 1HG2 ILE 13 1.729 0.321 -7.503 84 2HG2 ILE 13 3HG2 ILE 13 3.293 -0.217 -6.894 85 3HG2 ILE 13 2HG2 ILE 13 2.004 -1.388 -7.170 86 1HD1 ILE 13 1HD1 ILE 13 3.154 -2.161 -5.564 87 2HD1 ILE 13 3HD1 ILE 13 4.669 -1.373 -5.131 88 3HD1 ILE 13 2HD1 ILE 13 3.747 -2.243 -3.906 89 HA PRO 14 HA PRO 14 -2.706 2.162 -6.450 90 1HB PRO 14 2HB PRO 14 -2.569 2.982 -9.070 91 2HB PRO 14 1HB PRO 14 -2.306 4.062 -7.691 92 1HG PRO 14 2HG PRO 14 -0.308 2.911 -9.579 93 2HG PRO 14 1HG PRO 14 -0.217 4.396 -8.617 94 1HD PRO 14 2HD PRO 14 1.053 1.933 -8.010 95 2HD PRO 14 1HD PRO 14 0.891 3.327 -6.920 96 H ILE 15 H ILE 15 -4.311 1.184 -7.981 97 HA ILE 15 HA ILE 15 -5.194 -0.639 -9.128 98 HB ILE 15 HB ILE 15 -2.419 -0.953 -10.308 99 1HG1 ILE 15 2HG1 ILE 15 -4.639 1.007 -10.878 100 2HG1 ILE 15 1HG1 ILE 15 -2.915 1.324 -10.689 101 1HG2 ILE 15 2HG2 ILE 15 -4.051 -2.766 -10.763 102 2HG2 ILE 15 1HG2 ILE 15 -5.189 -1.569 -11.382 103 3HG2 ILE 15 3HG2 ILE 15 -3.665 -1.856 -12.222 104 1HD1 ILE 15 2HD1 ILE 15 -2.523 -0.026 -12.782 105 2HD1 ILE 15 1HD1 ILE 15 -4.273 -0.076 -13.002 106 3HD1 ILE 15 3HD1 ILE 15 -3.424 1.469 -13.039 107 NH1 ARG 16 NH1 ARG 16 -1.318 -8.793 -8.060 108 NH2 ARG 16 NH2 ARG 16 -0.470 -9.100 -10.146 109 H ARG 16 H ARG 16 -2.036 -2.226 -9.134 110 HA ARG 16 HA ARG 16 -2.752 -3.747 -6.708 111 1HB ARG 16 2HB ARG 16 -2.393 -5.917 -7.935 112 2HB ARG 16 1HB ARG 16 -3.855 -5.059 -8.417 113 1HG ARG 16 2HG ARG 16 -3.058 -4.597 -10.509 114 2HG ARG 16 1HG ARG 16 -1.402 -4.379 -9.941 115 1HD ARG 16 2HD ARG 16 -2.831 -7.029 -10.316 116 2HD ARG 16 1HD ARG 16 -1.535 -6.392 -11.329 117 HE ARG 16 HE ARG 16 -0.280 -6.428 -8.947 118 1HH1 ARG 16 2HH1 ARG 16 -1.654 -8.180 -7.344 119 2HH1 ARG 16 1HH1 ARG 16 -1.302 -9.782 -7.901 120 1HH2 ARG 16 1HH2 ARG 16 -0.158 -8.720 -11.019 121 2HH2 ARG 16 2HH2 ARG 16 -0.450 -10.090 -9.999 122 H CYS 17 H CYS 17 -0.897 -5.087 -5.985 123 HA CYS 17 HA CYS 17 1.666 -3.924 -6.983 124 1HB CYS 17 2HB CYS 17 1.539 -5.336 -4.363 125 2HB CYS 17 1HB CYS 17 2.452 -3.899 -4.822 126 HA PRO 18 HA PRO 18 2.987 -7.935 -8.154 127 1HB PRO 18 2HB PRO 18 5.699 -7.637 -7.800 128 2HB PRO 18 1HB PRO 18 4.801 -6.905 -9.141 129 1HG PRO 18 2HG PRO 18 5.911 -5.607 -6.697 130 2HG PRO 18 1HG PRO 18 5.581 -4.904 -8.290 131 1HD PRO 18 2HD PRO 18 3.964 -4.622 -5.979 132 2HD PRO 18 1HD PRO 18 3.498 -4.200 -7.641 133 H VAL 19 H VAL 19 4.408 -9.812 -7.316 134 HA VAL 19 HA VAL 19 3.653 -10.561 -4.686 135 HB VAL 19 HB VAL 19 5.692 -11.547 -6.666 136 1HG1 VAL 19 1HG1 VAL 19 6.673 -11.808 -4.366 137 2HG1 VAL 19 3HG1 VAL 19 5.265 -12.775 -3.930 138 3HG1 VAL 19 2HG1 VAL 19 6.365 -13.337 -5.187 139 1HG2 VAL 19 1HG2 VAL 19 3.006 -12.295 -5.664 140 2HG2 VAL 19 3HG2 VAL 19 3.709 -12.502 -7.268 141 3HG2 VAL 19 2HG2 VAL 19 4.102 -13.641 -5.979 142 HA PRO 20 HA PRO 20 4.261 -11.681 -3.050 143 1HB PRO 20 2HB PRO 20 4.185 -11.130 -0.363 144 2HB PRO 20 1HB PRO 20 5.435 -12.129 -1.124 145 1HG PRO 20 2HG PRO 20 5.635 -9.342 -0.092 146 2HG PRO 20 1HG PRO 20 6.909 -10.556 -0.296 147 1HD PRO 20 2HD PRO 20 6.387 -8.360 -2.027 148 2HD PRO 20 1HD PRO 20 7.473 -9.727 -2.354 149 H MET 21 H MET 21 4.025 -8.263 -2.799 150 HA MET 21 HA MET 21 2.177 -6.836 -2.688 151 1HB MET 21 2HB MET 21 1.292 -8.568 -4.354 152 2HB MET 21 1HB MET 21 0.457 -9.307 -2.988 153 1HG MET 21 2HG MET 21 -0.768 -7.253 -2.554 154 2HG MET 21 1HG MET 21 0.152 -6.401 -3.793 155 1HE MET 21 2HE MET 21 -2.758 -8.213 -2.782 156 2HE MET 21 1HE MET 21 -3.487 -9.005 -4.175 157 3HE MET 21 3HE MET 21 -2.093 -9.734 -3.367 158 NH1 ARG 22 NH2 ARG 22 5.977 -10.942 4.739 159 NH2 ARG 22 NH1 ARG 22 5.512 -11.576 2.607 160 H ARG 22 H ARG 22 3.075 -7.034 -0.295 161 HA ARG 22 HA ARG 22 1.119 -8.301 1.522 162 1HB ARG 22 2HB ARG 22 3.778 -8.052 1.769 163 2HB ARG 22 1HB ARG 22 3.306 -6.540 2.543 164 1HG ARG 22 2HG ARG 22 3.015 -7.784 4.411 165 2HG ARG 22 1HG ARG 22 1.534 -8.354 3.640 166 1HD ARG 22 2HD ARG 22 2.890 -10.264 4.365 167 2HD ARG 22 1HD ARG 22 2.813 -10.214 2.603 168 HE ARG 22 HE ARG 22 5.115 -8.776 3.264 169 1HH1 ARG 22 1HH2 ARG 22 5.878 -10.283 5.488 170 2HH1 ARG 22 2HH2 ARG 22 6.527 -11.767 4.871 171 1HH2 ARG 22 2HH1 ARG 22 5.058 -11.402 1.732 172 2HH2 ARG 22 1HH1 ARG 22 6.061 -12.404 2.727 173 H GLN 23 H GLN 23 -0.747 -7.016 1.209 174 HA GLN 23 HA GLN 23 -0.658 -4.128 1.256 175 1HB GLN 23 2HB GLN 23 -2.576 -6.068 0.634 176 2HB GLN 23 1HB GLN 23 -3.220 -5.252 2.060 177 1HG GLN 23 2HG GLN 23 -2.286 -3.131 0.599 178 2HG GLN 23 1HG GLN 23 -2.828 -4.223 -0.677 179 1HE2 GLN 23 2HE2 GLN 23 -6.281 -4.122 0.420 180 2HE2 GLN 23 1HE2 GLN 23 -5.138 -5.183 -0.252 181 H ILE 24 H ILE 24 -0.378 -2.896 3.018 182 HA ILE 24 HA ILE 24 -1.266 -3.969 5.663 183 HB ILE 24 HB ILE 24 0.673 -2.868 6.688 184 1HG1 ILE 24 2HG1 ILE 24 0.710 -1.470 4.197 185 2HG1 ILE 24 1HG1 ILE 24 1.726 -1.192 5.608 186 1HG2 ILE 24 3HG2 ILE 24 0.922 -5.194 5.865 187 2HG2 ILE 24 2HG2 ILE 24 1.472 -4.575 4.309 188 3HG2 ILE 24 1HG2 ILE 24 2.441 -4.306 5.757 189 1HD1 ILE 24 3HD1 ILE 24 3.292 -2.934 4.824 190 2HD1 ILE 24 2HD1 ILE 24 2.277 -3.205 3.408 191 3HD1 ILE 24 1HD1 ILE 24 3.101 -1.662 3.618 192 H GLY 25 H GLY 25 -2.515 -2.098 3.619 193 1HA GLY 25 2HA GLY 25 -4.014 -0.381 5.011 194 2HA GLY 25 1HA GLY 25 -2.474 0.484 5.062 195 H THR 26 H THR 26 -3.997 2.067 3.785 196 HA THR 26 HA THR 26 -3.518 1.517 0.902 197 HB THR 26 HB THR 26 -5.788 2.625 0.476 198 HG1 THR 26 HG1 THR 26 -6.087 3.399 2.588 199 1HG2 THR 26 1HG2 THR 26 -5.617 -0.079 1.835 200 2HG2 THR 26 3HG2 THR 26 -7.016 0.484 0.921 201 3HG2 THR 26 2HG2 THR 26 -5.469 0.247 0.108 202 H CYS 27 H CYS 27 -3.801 3.620 -0.394 203 HA CYS 27 HA CYS 27 -3.035 5.973 1.280 204 1HB CYS 27 2HB CYS 27 -1.861 5.377 -1.443 205 2HB CYS 27 1HB CYS 27 -1.328 6.589 -0.279 206 H PHE 28 H PHE 28 -3.909 7.922 0.622 207 HA PHE 28 HA PHE 28 -5.427 9.363 -0.418 208 1HB PHE 28 2HB PHE 28 -4.976 7.684 -2.893 209 2HB PHE 28 1HB PHE 28 -5.439 9.384 -2.811 210 HD1 PHE 28 HD2 PHE 28 -3.780 10.961 -1.509 211 HD2 PHE 28 HD1 PHE 28 -2.714 7.132 -3.136 212 HE1 PHE 28 HE2 PHE 28 -1.389 11.614 -1.482 213 HE2 PHE 28 HE1 PHE 28 -0.323 7.786 -3.108 214 HZ PHE 28 HZ PHE 28 0.339 10.026 -2.281 215 H GLY 29 H GLY 29 -6.475 6.962 0.889 216 1HA GLY 29 2HA GLY 29 -8.811 6.409 1.145 217 2HA GLY 29 1HA GLY 29 -9.075 6.875 -0.537 218 NH1 ARG 30 NH2 ARG 30 -8.878 1.797 2.979 219 NH2 ARG 30 NH1 ARG 30 -11.045 2.178 3.535 220 H ARG 30 H ARG 30 -9.742 5.038 -1.583 221 HA ARG 30 HA ARG 30 -8.300 2.515 -0.959 222 1HB ARG 30 2HB ARG 30 -11.043 3.118 -1.296 223 2HB ARG 30 1HB ARG 30 -10.571 2.092 -2.651 224 1HG ARG 30 2HG ARG 30 -10.749 0.342 -1.244 225 2HG ARG 30 1HG ARG 30 -9.289 0.939 -0.456 226 1HD ARG 30 2HD ARG 30 -12.062 1.917 0.260 227 2HD ARG 30 1HD ARG 30 -11.281 0.568 1.084 228 HE ARG 30 HE ARG 30 -10.069 3.304 1.024 229 1HH1 ARG 30 1HH2 ARG 30 -8.151 1.768 2.290 230 2HH1 ARG 30 2HH2 ARG 30 -8.670 1.561 3.930 231 1HH2 ARG 30 2HH1 ARG 30 -11.974 2.441 3.272 232 2HH2 ARG 30 1HH1 ARG 30 -10.845 1.946 4.489 233 HA PRO 31 HA PRO 31 -7.905 3.217 -5.698 234 1HB PRO 31 2HB PRO 31 -6.363 5.440 -6.182 235 2HB PRO 31 1HB PRO 31 -8.135 5.446 -6.235 236 1HG PRO 31 2HG PRO 31 -6.314 6.537 -4.140 237 2HG PRO 31 1HG PRO 31 -7.954 7.046 -4.581 238 1HD PRO 31 2HD PRO 31 -7.276 5.465 -2.347 239 2HD PRO 31 1HD PRO 31 -8.906 5.672 -3.022 240 H VAL 32 H VAL 32 -5.370 4.545 -3.525 241 HA VAL 32 HA VAL 32 -3.420 2.701 -4.822 242 HB VAL 32 HB VAL 32 -2.851 4.916 -2.838 243 1HG1 VAL 32 1HG1 VAL 32 -1.166 3.409 -4.856 244 2HG1 VAL 32 3HG1 VAL 32 -0.602 4.802 -3.935 245 3HG1 VAL 32 2HG1 VAL 32 -1.042 3.312 -3.100 246 1HG2 VAL 32 1HG2 VAL 32 -3.153 4.969 -5.843 247 2HG2 VAL 32 3HG2 VAL 32 -3.881 6.048 -4.652 248 3HG2 VAL 32 2HG2 VAL 32 -2.155 6.152 -4.997 249 H LYS 33 H LYS 33 -2.165 1.272 -3.450 250 HA LYS 33 HA LYS 33 -3.372 0.884 -0.741 251 1HB LYS 33 2HB LYS 33 -2.457 -1.224 -2.713 252 2HB LYS 33 1HB LYS 33 -2.966 -1.554 -1.057 253 1HG LYS 33 2HG LYS 33 -5.145 -1.433 -1.618 254 2HG LYS 33 1HG LYS 33 -4.906 0.113 -2.431 255 1HD LYS 33 2HD LYS 33 -3.708 -2.001 -3.987 256 2HD LYS 33 1HD LYS 33 -5.393 -2.393 -3.640 257 1HE LYS 33 2HE LYS 33 -4.457 0.268 -4.750 258 2HE LYS 33 1HE LYS 33 -5.108 -1.042 -5.731 259 1HZ LYS 33 2HZ LYS 33 -6.648 -0.098 -3.419 260 2HZ LYS 33 1HZ LYS 33 -6.655 0.826 -4.842 261 3HZ LYS 33 3HZ LYS 33 -7.194 -0.781 -4.874 262 H CYS 34 H CYS 34 -1.923 -0.056 0.853 263 HA CYS 34 HA CYS 34 0.882 0.800 0.425 264 1HB CYS 34 2HB CYS 34 -0.663 -0.067 2.884 265 2HB CYS 34 1HB CYS 34 1.063 0.289 2.901 266 H CYS 35 H CYS 35 1.784 -0.902 -0.813 267 HA CYS 35 HA CYS 35 1.472 -3.646 0.303 268 1HB CYS 35 2HB CYS 35 2.395 -2.616 -2.383 269 2HB CYS 35 1HB CYS 35 2.594 -4.299 -1.896 270 NH1 ARG 36 NH1 ARG 36 5.073 -3.421 7.191 271 NH2 ARG 36 NH2 ARG 36 4.693 -5.557 6.516 272 H ARG 36 H ARG 36 3.318 -4.900 0.795 273 HA ARG 36 HA ARG 36 5.935 -3.474 0.793 274 1HB ARG 36 2HB ARG 36 4.369 -3.919 3.095 275 2HB ARG 36 1HB ARG 36 5.635 -5.146 3.139 276 1HG ARG 36 2HG ARG 36 7.363 -3.464 2.933 277 2HG ARG 36 1HG ARG 36 6.161 -2.200 2.673 278 1HD ARG 36 2HD ARG 36 7.133 -2.413 5.049 279 2HD ARG 36 1HD ARG 36 5.377 -2.331 4.908 280 HE ARG 36 HE ARG 36 6.692 -5.001 5.062 281 1HH1 ARG 36 2HH1 ARG 36 5.540 -2.542 7.071 282 2HH1 ARG 36 1HH1 ARG 36 4.433 -3.544 7.951 283 1HH2 ARG 36 1HH2 ARG 36 4.872 -6.311 5.876 284 2HH2 ARG 36 2HH2 ARG 36 4.053 -5.689 7.272 285 H SER 37 H SER 37 7.742 -5.080 1.216 286 HA SER 37 HA SER 37 7.169 -7.565 -0.281 287 1HB SER 37 2HB SER 37 9.904 -7.271 0.645 288 2HB SER 37 1HB SER 37 9.294 -7.352 -1.006 289 HG SER 37 HG SER 37 10.057 -5.332 -0.870 290 CH2 TRP 38 CH2 TRP 38 10.354 -2.786 3.514 291 H TRP 38 HN TRP 38 7.898 -6.457 2.948 292 HA TRP 38 HA TRP 38 7.924 -9.301 3.866 293 1HB TRP 38 2HB TRP 38 9.272 -8.549 5.786 294 2HB TRP 38 1HB TRP 38 10.085 -8.147 4.274 295 HD1 TRP 38 HD1 TRP 38 8.444 -6.602 7.300 296 HE1 TRP 38 HE1 TRP 38 8.760 -4.044 7.233 297 HE3 TRP 38 HE3 TRP 38 10.343 -6.069 2.592 298 HZ2 TRP 38 HZ2 TRP 38 9.694 -2.037 5.421 299 HZ3 TRP 38 HZ3 TRP 38 10.937 -3.828 1.720 300 HH2 TRP 38 HH2 TRP 38 10.615 -1.812 3.129 Start of MODEL 9 Raw file had 300 H/Q atoms Start of MODEL 9 1 1H ALA 1 2H ALA 1 9.307 14.937 2.461 2 2H ALA 1 1H ALA 1 9.314 15.706 0.943 3 3H ALA 1 3H ALA 1 8.434 16.376 2.231 4 HA ALA 1 HA ALA 1 6.687 15.348 1.340 5 1HB ALA 1 2HB ALA 1 8.750 13.608 -0.028 6 2HB ALA 1 1HB ALA 1 7.020 13.288 -0.150 7 3HB ALA 1 3HB ALA 1 7.683 14.802 -0.755 8 HA PRO 2 HA PRO 2 6.125 12.347 4.475 9 1HB PRO 2 2HB PRO 2 3.610 11.506 3.740 10 2HB PRO 2 1HB PRO 2 3.936 13.042 4.564 11 1HG PRO 2 2HG PRO 2 3.217 12.558 1.716 12 2HG PRO 2 1HG PRO 2 2.987 14.010 2.703 13 1HD PRO 2 2HD PRO 2 5.024 13.610 0.764 14 2HD PRO 2 1HD PRO 2 4.946 14.928 1.953 15 H LEU 3 H LEU 3 6.463 10.148 4.736 16 HA LEU 3 HA LEU 3 7.130 8.609 2.348 17 1HB LEU 3 2HB LEU 3 7.879 8.544 5.051 18 2HB LEU 3 1HB LEU 3 6.978 7.049 4.790 19 HG LEU 3 HG LEU 3 8.382 6.507 2.862 20 1HD1 LEU 3 3HD1 LEU 3 8.965 9.289 2.958 21 2HD1 LEU 3 2HD1 LEU 3 10.484 8.438 3.234 22 3HD1 LEU 3 1HD1 LEU 3 9.539 8.107 1.784 23 1HD2 LEU 3 2HD2 LEU 3 9.522 7.034 5.558 24 2HD2 LEU 3 1HD2 LEU 3 9.413 5.523 4.658 25 3HD2 LEU 3 3HD2 LEU 3 10.681 6.686 4.275 26 H SER 4 H SER 4 5.551 7.693 1.192 27 HA SER 4 HA SER 4 2.879 7.273 2.016 28 1HB SER 4 2HB SER 4 3.722 5.313 0.064 29 2HB SER 4 1HB SER 4 2.690 6.724 -0.162 30 HG SER 4 HG SER 4 4.380 7.876 -0.780 31 H CYS 5 H CYS 5 2.359 6.001 3.751 32 HA CYS 5 HA CYS 5 2.159 4.078 5.079 33 1HB CYS 5 2HB CYS 5 3.758 2.542 3.040 34 2HB CYS 5 1HB CYS 5 2.467 1.964 4.092 35 H GLY 6 H GLY 6 4.415 5.907 5.350 36 1HA GLY 6 2HA GLY 6 6.877 4.473 5.657 37 2HA GLY 6 1HA GLY 6 6.498 6.014 6.427 38 NH1 ARG 7 NH2 ARG 7 5.465 2.033 12.746 39 NH2 ARG 7 NH1 ARG 7 5.815 3.395 14.532 40 H ARG 7 H ARG 7 4.248 5.214 7.950 41 HA ARG 7 HA ARG 7 5.539 4.053 10.232 42 1HB ARG 7 2HB ARG 7 2.739 4.811 9.510 43 2HB ARG 7 1HB ARG 7 2.963 3.715 10.873 44 1HG ARG 7 2HG ARG 7 4.245 6.445 10.544 45 2HG ARG 7 1HG ARG 7 2.950 6.033 11.668 46 1HD ARG 7 2HD ARG 7 5.787 4.970 11.688 47 2HD ARG 7 1HD ARG 7 5.032 6.004 12.899 48 HE ARG 7 HE ARG 7 3.394 3.859 13.013 49 1HH1 ARG 7 1HH2 ARG 7 5.007 1.847 11.872 50 2HH1 ARG 7 2HH2 ARG 7 6.115 1.369 13.117 51 1HH2 ARG 7 2HH1 ARG 7 5.624 4.248 15.021 52 2HH2 ARG 7 1HH1 ARG 7 6.467 2.737 14.913 53 H ASN 8 H ASN 8 3.608 2.731 7.615 54 HA ASN 8 HA ASN 8 3.399 0.093 8.866 55 1HB ASN 8 2HB ASN 8 2.966 0.646 5.936 56 2HB ASN 8 1HB ASN 8 2.165 -0.539 6.966 57 1HD2 ASN 8 2HD2 ASN 8 -0.306 1.737 8.107 58 2HD2 ASN 8 1HD2 ASN 8 0.353 0.179 8.256 59 H GLY 9 H GLY 9 5.604 1.768 6.738 60 1HA GLY 9 2HA GLY 9 7.810 1.085 6.206 61 2HA GLY 9 1HA GLY 9 7.454 -0.504 6.885 62 H GLY 10 H GLY 10 5.537 1.180 4.415 63 1HA GLY 10 2HA GLY 10 6.515 -0.781 2.399 64 2HA GLY 10 1HA GLY 10 4.780 -0.656 2.696 65 H VAL 11 H VAL 11 4.647 0.011 0.392 66 HA VAL 11 HA VAL 11 5.161 2.940 0.153 67 HB VAL 11 HB VAL 11 5.442 2.196 -2.423 68 1HG1 VAL 11 2HG1 VAL 11 6.990 3.503 -0.826 69 2HG1 VAL 11 1HG1 VAL 11 7.780 1.955 -0.525 70 3HG1 VAL 11 3HG1 VAL 11 7.756 2.631 -2.154 71 1HG2 VAL 11 3HG2 VAL 11 5.217 -0.235 -1.685 72 2HG2 VAL 11 2HG2 VAL 11 6.655 0.136 -2.635 73 3HG2 VAL 11 1HG2 VAL 11 6.778 -0.048 -0.885 74 H CYS 12 H CYS 12 3.678 3.995 -1.367 75 HA CYS 12 HA CYS 12 1.028 2.711 -1.318 76 1HB CYS 12 2HB CYS 12 2.013 5.466 -2.074 77 2HB CYS 12 1HB CYS 12 0.349 4.959 -2.361 78 H ILE 13 H ILE 13 1.224 1.066 -2.897 79 HA ILE 13 HA ILE 13 1.914 1.939 -5.656 80 HB ILE 13 HB ILE 13 1.390 -0.893 -4.739 81 1HG1 ILE 13 2HG1 ILE 13 3.970 0.703 -4.614 82 2HG1 ILE 13 1HG1 ILE 13 3.095 0.016 -3.246 83 1HG2 ILE 13 1HG2 ILE 13 2.539 0.468 -7.127 84 2HG2 ILE 13 3HG2 ILE 13 3.312 -1.033 -6.620 85 3HG2 ILE 13 2HG2 ILE 13 1.597 -1.018 -7.025 86 1HD1 ILE 13 1HD1 ILE 13 3.410 -2.196 -4.800 87 2HD1 ILE 13 3HD1 ILE 13 4.877 -1.306 -5.199 88 3HD1 ILE 13 2HD1 ILE 13 4.532 -1.728 -3.524 89 HA PRO 14 HA PRO 14 -2.474 1.935 -6.391 90 1HB PRO 14 2HB PRO 14 -2.268 2.844 -8.975 91 2HB PRO 14 1HB PRO 14 -2.154 3.897 -7.556 92 1HG PRO 14 2HG PRO 14 0.016 2.945 -9.364 93 2HG PRO 14 1HG PRO 14 -0.053 4.410 -8.370 94 1HD PRO 14 2HD PRO 14 1.372 2.042 -7.742 95 2HD PRO 14 1HD PRO 14 1.030 3.385 -6.629 96 H ILE 15 H ILE 15 -3.883 0.991 -8.221 97 HA ILE 15 HA ILE 15 -4.551 -0.923 -9.383 98 HB ILE 15 HB ILE 15 -1.694 -0.999 -10.392 99 1HG1 ILE 15 2HG1 ILE 15 -2.583 1.326 -10.470 100 2HG1 ILE 15 1HG1 ILE 15 -2.374 0.641 -12.081 101 1HG2 ILE 15 3HG2 ILE 15 -3.997 -2.509 -10.967 102 2HG2 ILE 15 2HG2 ILE 15 -3.845 -1.376 -12.306 103 3HG2 ILE 15 1HG2 ILE 15 -2.510 -2.456 -11.911 104 1HD1 ILE 15 3HD1 ILE 15 -4.986 -0.063 -11.158 105 2HD1 ILE 15 2HD1 ILE 15 -4.765 1.669 -10.909 106 3HD1 ILE 15 1HD1 ILE 15 -4.552 0.975 -12.516 107 NH1 ARG 16 NH2 ARG 16 2.258 -4.453 -10.082 108 NH2 ARG 16 NH1 ARG 16 2.859 -6.502 -10.849 109 H ARG 16 H ARG 16 -1.692 -2.686 -9.727 110 HA ARG 16 HA ARG 16 -2.301 -4.173 -7.209 111 1HB ARG 16 2HB ARG 16 -1.403 -6.188 -8.461 112 2HB ARG 16 1HB ARG 16 -2.932 -5.557 -9.069 113 1HG ARG 16 2HG ARG 16 -2.027 -5.101 -11.080 114 2HG ARG 16 1HG ARG 16 -0.688 -4.222 -10.339 115 1HD ARG 16 2HD ARG 16 -0.819 -7.244 -10.465 116 2HD ARG 16 1HD ARG 16 0.000 -6.260 -11.677 117 HE ARG 16 HE ARG 16 0.848 -6.557 -8.839 118 1HH1 ARG 16 1HH2 ARG 16 1.598 -3.861 -9.612 119 2HH1 ARG 16 2HH2 ARG 16 3.108 -4.065 -10.439 120 1HH2 ARG 16 2HH1 ARG 16 2.658 -7.478 -10.965 121 2HH2 ARG 16 1HH1 ARG 16 3.713 -6.124 -11.209 122 H CYS 17 H CYS 17 -0.397 -5.316 -6.290 123 HA CYS 17 HA CYS 17 2.097 -3.747 -6.790 124 1HB CYS 17 2HB CYS 17 1.850 -5.338 -4.301 125 2HB CYS 17 1HB CYS 17 2.470 -3.705 -4.533 126 HA PRO 18 HA PRO 18 4.180 -7.462 -7.842 127 1HB PRO 18 2HB PRO 18 6.669 -6.977 -6.773 128 2HB PRO 18 1HB PRO 18 6.061 -6.182 -8.235 129 1HG PRO 18 2HG PRO 18 6.376 -5.071 -5.488 130 2HG PRO 18 1HG PRO 18 6.377 -4.227 -7.045 131 1HD PRO 18 2HD PRO 18 4.216 -4.339 -5.217 132 2HD PRO 18 1HD PRO 18 4.133 -3.780 -6.902 133 H VAL 19 H VAL 19 5.293 -9.394 -6.895 134 HA VAL 19 HA VAL 19 4.073 -10.312 -4.501 135 HB VAL 19 HB VAL 19 6.153 -11.261 -6.375 136 1HG1 VAL 19 2HG1 VAL 19 7.284 -11.375 -4.094 137 2HG1 VAL 19 1HG1 VAL 19 6.022 -12.516 -3.625 138 3HG1 VAL 19 3HG1 VAL 19 7.123 -12.911 -4.944 139 1HG2 VAL 19 2HG2 VAL 19 3.615 -12.156 -5.130 140 2HG2 VAL 19 1HG2 VAL 19 4.188 -12.352 -6.785 141 3HG2 VAL 19 3HG2 VAL 19 4.767 -13.434 -5.517 142 HA PRO 20 HA PRO 20 4.432 -11.654 -2.939 143 1HB PRO 20 2HB PRO 20 3.933 -11.414 -0.249 144 2HB PRO 20 1HB PRO 20 5.287 -12.341 -0.917 145 1HG PRO 20 2HG PRO 20 5.326 -9.701 0.459 146 2HG PRO 20 1HG PRO 20 6.618 -10.902 0.299 147 1HD PRO 20 2HD PRO 20 6.345 -8.506 -1.212 148 2HD PRO 20 1HD PRO 20 7.489 -9.828 -1.526 149 H MET 21 H MET 21 4.144 -8.307 -2.570 150 HA MET 21 HA MET 21 2.307 -6.871 -2.641 151 1HB MET 21 2HB MET 21 1.603 -8.645 -4.373 152 2HB MET 21 1HB MET 21 0.570 -9.295 -3.100 153 1HG MET 21 2HG MET 21 -0.113 -6.706 -2.893 154 2HG MET 21 1HG MET 21 0.343 -6.730 -4.597 155 1HE MET 21 1HE MET 21 -0.106 -8.617 -6.012 156 2HE MET 21 3HE MET 21 -0.708 -10.091 -5.245 157 3HE MET 21 2HE MET 21 -1.747 -9.170 -6.325 158 NH1 ARG 22 NH1 ARG 22 3.768 -11.516 2.658 159 NH2 ARG 22 NH2 ARG 22 5.583 -11.342 4.013 160 H ARG 22 H ARG 22 3.008 -7.219 -0.147 161 HA ARG 22 HA ARG 22 0.768 -8.347 1.417 162 1HB ARG 22 2HB ARG 22 3.403 -8.353 1.931 163 2HB ARG 22 1HB ARG 22 2.984 -6.835 2.724 164 1HG ARG 22 2HG ARG 22 1.409 -7.904 4.163 165 2HG ARG 22 1HG ARG 22 1.444 -9.392 3.217 166 1HD ARG 22 2HD ARG 22 3.517 -8.303 5.105 167 2HD ARG 22 1HD ARG 22 2.831 -9.924 5.031 168 HE ARG 22 HE ARG 22 4.881 -8.853 3.143 169 1HH1 ARG 22 2HH1 ARG 22 2.982 -11.092 2.205 170 2HH1 ARG 22 1HH1 ARG 22 3.952 -12.491 2.528 171 1HH2 ARG 22 1HH2 ARG 22 6.181 -10.781 4.594 172 2HH2 ARG 22 2HH2 ARG 22 5.776 -12.314 3.892 173 H GLN 23 H GLN 23 -0.988 -6.977 1.346 174 HA GLN 23 HA GLN 23 -0.703 -4.091 1.237 175 1HB GLN 23 2HB GLN 23 -2.836 -6.018 1.014 176 2HB GLN 23 1HB GLN 23 -3.303 -4.753 2.149 177 1HG GLN 23 2HG GLN 23 -3.931 -3.724 0.182 178 2HG GLN 23 1HG GLN 23 -2.252 -3.188 0.255 179 1HE2 GLN 23 2HE2 GLN 23 -3.077 -6.326 -2.289 180 2HE2 GLN 23 1HE2 GLN 23 -3.925 -6.218 -0.822 181 H ILE 24 H ILE 24 -0.278 -2.810 2.947 182 HA ILE 24 HA ILE 24 -1.024 -3.791 5.677 183 HB ILE 24 HB ILE 24 0.957 -2.556 6.513 184 1HG1 ILE 24 2HG1 ILE 24 0.835 -1.449 3.867 185 2HG1 ILE 24 1HG1 ILE 24 1.874 -0.968 5.202 186 1HG2 ILE 24 2HG2 ILE 24 1.370 -4.637 4.357 187 2HG2 ILE 24 1HG2 ILE 24 2.705 -4.031 5.338 188 3HG2 ILE 24 3HG2 ILE 24 1.355 -4.867 6.105 189 1HD1 ILE 24 3HD1 ILE 24 3.442 -2.812 4.586 190 2HD1 ILE 24 2HD1 ILE 24 2.432 -3.153 3.181 191 3HD1 ILE 24 1HD1 ILE 24 3.266 -1.605 3.315 192 H GLY 25 H GLY 25 -2.383 -1.935 3.635 193 1HA GLY 25 2HA GLY 25 -3.777 -0.205 5.182 194 2HA GLY 25 1HA GLY 25 -2.262 0.679 4.974 195 H THR 26 H THR 26 -4.109 2.103 3.884 196 HA THR 26 HA THR 26 -4.049 1.402 0.985 197 HB THR 26 HB THR 26 -6.314 2.612 0.898 198 HG1 THR 26 HG1 THR 26 -6.065 3.417 3.089 199 1HG2 THR 26 2HG2 THR 26 -5.870 -0.057 2.239 200 2HG2 THR 26 1HG2 THR 26 -7.478 0.512 1.797 201 3HG2 THR 26 3HG2 THR 26 -6.261 0.258 0.548 202 H CYS 27 H CYS 27 -4.319 3.382 -0.417 203 HA CYS 27 HA CYS 27 -3.345 5.856 0.937 204 1HB CYS 27 2HB CYS 27 -2.258 4.749 -1.664 205 2HB CYS 27 1HB CYS 27 -1.723 6.214 -0.847 206 H PHE 28 H PHE 28 -4.286 7.702 0.181 207 HA PHE 28 HA PHE 28 -5.834 9.042 -0.950 208 1HB PHE 28 2HB PHE 28 -5.069 7.385 -3.362 209 2HB PHE 28 1HB PHE 28 -5.635 9.055 -3.338 210 HD1 PHE 28 HD1 PHE 28 -4.199 10.693 -1.809 211 HD2 PHE 28 HD2 PHE 28 -2.767 6.999 -3.471 212 HE1 PHE 28 HE1 PHE 28 -1.863 11.482 -1.553 213 HE2 PHE 28 HE2 PHE 28 -0.432 7.791 -3.217 214 HZ PHE 28 HZ PHE 28 0.019 10.031 -2.256 215 H GLY 29 H GLY 29 -6.932 6.688 0.302 216 1HA GLY 29 2HA GLY 29 -9.252 6.036 0.327 217 2HA GLY 29 1HA GLY 29 -9.348 6.417 -1.394 218 NH1 ARG 30 NH1 ARG 30 -9.177 2.100 1.727 219 NH2 ARG 30 NH2 ARG 30 -10.387 0.362 2.545 220 H ARG 30 H ARG 30 -9.871 4.507 -2.375 221 HA ARG 30 HA ARG 30 -8.429 2.061 -1.500 222 1HB ARG 30 2HB ARG 30 -10.817 2.153 -3.333 223 2HB ARG 30 1HB ARG 30 -10.221 0.795 -2.380 224 1HG ARG 30 2HG ARG 30 -10.755 3.080 -0.673 225 2HG ARG 30 1HG ARG 30 -12.186 2.656 -1.612 226 1HD ARG 30 2HD ARG 30 -12.195 1.374 0.459 227 2HD ARG 30 1HD ARG 30 -11.901 0.279 -0.891 228 HE ARG 30 HE ARG 30 -9.583 0.106 -0.193 229 1HH1 ARG 30 2HH1 ARG 30 -8.827 2.621 0.946 230 2HH1 ARG 30 1HH1 ARG 30 -8.948 2.387 2.659 231 1HH2 ARG 30 1HH2 ARG 30 -10.960 -0.444 2.389 232 2HH2 ARG 30 2HH2 ARG 30 -10.169 0.645 3.481 233 HA PRO 31 HA PRO 31 -7.619 2.496 -6.230 234 1HB PRO 31 2HB PRO 31 -6.280 4.834 -6.784 235 2HB PRO 31 1HB PRO 31 -8.029 4.630 -6.988 236 1HG PRO 31 2HG PRO 31 -6.543 6.082 -4.845 237 2HG PRO 31 1HG PRO 31 -8.171 6.377 -5.481 238 1HD PRO 31 2HD PRO 31 -7.581 5.072 -3.061 239 2HD PRO 31 1HD PRO 31 -9.139 5.022 -3.910 240 H VAL 32 H VAL 32 -5.465 4.208 -3.924 241 HA VAL 32 HA VAL 32 -3.236 2.486 -4.906 242 HB VAL 32 HB VAL 32 -3.030 4.952 -3.160 243 1HG1 VAL 32 3HG1 VAL 32 -1.091 3.316 -4.806 244 2HG1 VAL 32 2HG1 VAL 32 -0.706 4.933 -4.220 245 3HG1 VAL 32 1HG1 VAL 32 -1.034 3.634 -3.073 246 1HG2 VAL 32 2HG2 VAL 32 -3.760 4.755 -5.935 247 2HG2 VAL 32 1HG2 VAL 32 -3.513 6.207 -4.968 248 3HG2 VAL 32 3HG2 VAL 32 -2.154 5.471 -5.814 249 H LYS 33 H LYS 33 -2.018 1.278 -3.317 250 HA LYS 33 HA LYS 33 -3.264 1.214 -0.605 251 1HB LYS 33 2HB LYS 33 -2.548 -1.190 -2.305 252 2HB LYS 33 1HB LYS 33 -3.097 -1.259 -0.631 253 1HG LYS 33 2HG LYS 33 -5.261 -0.920 -1.206 254 2HG LYS 33 1HG LYS 33 -4.847 0.341 -2.364 255 1HD LYS 33 2HD LYS 33 -4.163 -2.495 -3.039 256 2HD LYS 33 1HD LYS 33 -5.841 -1.975 -3.189 257 1HE LYS 33 2HE LYS 33 -5.140 -1.337 -5.278 258 2HE LYS 33 1HE LYS 33 -4.632 0.109 -4.407 259 1HZ LYS 33 3HZ LYS 33 -2.637 -1.860 -4.178 260 2HZ LYS 33 2HZ LYS 33 -3.044 -1.687 -5.816 261 3HZ LYS 33 1HZ LYS 33 -2.538 -0.338 -4.918 262 H CYS 34 H CYS 34 -1.849 0.069 0.992 263 HA CYS 34 HA CYS 34 0.959 0.884 0.574 264 1HB CYS 34 2HB CYS 34 -0.585 -0.120 2.979 265 2HB CYS 34 1HB CYS 34 1.152 0.179 3.013 266 H CYS 35 H CYS 35 1.740 -0.742 -0.852 267 HA CYS 35 HA CYS 35 1.419 -3.565 -0.004 268 1HB CYS 35 2HB CYS 35 2.951 -2.637 -2.428 269 2HB CYS 35 1HB CYS 35 2.109 -4.164 -2.175 270 NH1 ARG 36 NH1 ARG 36 5.773 -4.702 7.510 271 NH2 ARG 36 NH2 ARG 36 6.093 -6.870 6.902 272 H ARG 36 H ARG 36 3.175 -4.841 0.642 273 HA ARG 36 HA ARG 36 5.769 -3.391 1.000 274 1HB ARG 36 2HB ARG 36 4.111 -4.391 3.017 275 2HB ARG 36 1HB ARG 36 5.363 -5.620 2.836 276 1HG ARG 36 2HG ARG 36 7.113 -3.988 3.161 277 2HG ARG 36 1HG ARG 36 5.951 -2.662 3.118 278 1HD ARG 36 2HD ARG 36 6.563 -3.170 5.440 279 2HD ARG 36 1HD ARG 36 4.869 -3.567 5.162 280 HE ARG 36 HE ARG 36 6.433 -5.899 4.658 281 1HH1 ARG 36 2HH1 ARG 36 5.707 -3.733 7.268 282 2HH1 ARG 36 1HH1 ARG 36 5.663 -4.983 8.465 283 1HH2 ARG 36 1HH2 ARG 36 6.272 -7.557 6.193 284 2HH2 ARG 36 2HH2 ARG 36 5.985 -7.157 7.854 285 H SER 37 H SER 37 7.667 -4.708 0.743 286 HA SER 37 HA SER 37 7.225 -6.984 -1.082 287 1HB SER 37 2HB SER 37 9.999 -6.445 -0.447 288 2HB SER 37 1HB SER 37 9.170 -6.331 -1.997 289 HG SER 37 HG SER 37 9.631 -4.271 -1.611 290 CH2 TRP 38 CH2 TRP 38 9.946 -2.744 3.402 291 H TRP 38 HN TRP 38 7.510 -6.606 2.233 292 HA TRP 38 HA TRP 38 8.267 -9.450 2.523 293 1HB TRP 38 2HB TRP 38 9.884 -8.969 4.289 294 2HB TRP 38 1HB TRP 38 10.365 -8.119 2.822 295 HD1 TRP 38 HD1 TRP 38 9.199 -7.560 6.362 296 HE1 TRP 38 HE1 TRP 38 9.247 -5.039 6.894 297 HE3 TRP 38 HE3 TRP 38 10.069 -5.692 1.695 298 HZ2 TRP 38 HZ2 TRP 38 9.608 -2.555 5.521 299 HZ3 TRP 38 HZ3 TRP 38 10.260 -3.249 1.333 300 HH2 TRP 38 HH2 TRP 38 10.031 -1.680 3.239 Start of MODEL 10 Raw file had 300 H/Q atoms Start of MODEL 10 1 1H ALA 1 3H ALA 1 -8.343 8.183 5.853 2 2H ALA 1 2H ALA 1 -9.054 9.509 5.061 3 3H ALA 1 1H ALA 1 -10.015 8.439 5.963 4 HA ALA 1 HA ALA 1 -10.274 7.065 4.272 5 1HB ALA 1 1HB ALA 1 -9.300 9.575 3.123 6 2HB ALA 1 3HB ALA 1 -8.995 8.187 2.081 7 3HB ALA 1 2HB ALA 1 -10.637 8.549 2.609 8 HA PRO 2 HA PRO 2 -5.949 5.764 2.836 9 1HB PRO 2 2HB PRO 2 -3.828 7.449 3.289 10 2HB PRO 2 1HB PRO 2 -4.830 7.511 1.830 11 1HG PRO 2 2HG PRO 2 -4.795 9.371 4.158 12 2HG PRO 2 1HG PRO 2 -5.271 9.683 2.480 13 1HD PRO 2 2HD PRO 2 -7.031 9.253 4.657 14 2HD PRO 2 1HD PRO 2 -7.470 9.256 2.936 15 H LEU 3 H LEU 3 -3.865 4.969 3.977 16 HA LEU 3 HA LEU 3 -4.186 5.188 6.943 17 1HB LEU 3 2HB LEU 3 -4.486 2.890 5.359 18 2HB LEU 3 1HB LEU 3 -2.882 2.738 6.079 19 HG LEU 3 HG LEU 3 -3.882 3.198 8.316 20 1HD1 LEU 3 2HD1 LEU 3 -5.861 4.461 7.332 21 2HD1 LEU 3 1HD1 LEU 3 -6.549 2.893 6.912 22 3HD1 LEU 3 3HD1 LEU 3 -6.265 3.308 8.603 23 1HD2 LEU 3 1HD2 LEU 3 -4.196 0.857 6.683 24 2HD2 LEU 3 3HD2 LEU 3 -3.984 0.949 8.431 25 3HD2 LEU 3 2HD2 LEU 3 -5.603 1.003 7.735 26 H SER 4 H SER 4 -2.062 4.593 8.074 27 HA SER 4 HA SER 4 0.040 6.248 6.989 28 1HB SER 4 2HB SER 4 1.188 4.720 9.003 29 2HB SER 4 1HB SER 4 0.393 6.276 9.221 30 HG SER 4 HG SER 4 -1.139 5.266 10.229 31 H CYS 5 H CYS 5 1.028 5.499 5.144 32 HA CYS 5 HA CYS 5 1.475 2.708 4.578 33 1HB CYS 5 2HB CYS 5 1.734 5.152 3.190 34 2HB CYS 5 1HB CYS 5 3.348 4.443 3.214 35 H GLY 6 H GLY 6 3.509 5.283 5.949 36 1HA GLY 6 2HA GLY 6 5.902 3.674 6.051 37 2HA GLY 6 1HA GLY 6 5.634 5.173 6.939 38 NH1 ARG 7 NH1 ARG 7 -0.549 1.026 8.158 39 NH2 ARG 7 NH2 ARG 7 -1.276 -0.411 9.753 40 H ARG 7 H ARG 7 3.029 3.563 7.897 41 HA ARG 7 HA ARG 7 3.929 2.985 10.499 42 1HB ARG 7 2HB ARG 7 1.502 3.083 9.443 43 2HB ARG 7 1HB ARG 7 1.729 1.342 9.303 44 1HG ARG 7 2HG ARG 7 2.508 1.521 11.805 45 2HG ARG 7 1HG ARG 7 1.604 3.038 11.776 46 1HD ARG 7 2HD ARG 7 0.605 0.231 11.445 47 2HD ARG 7 1HD ARG 7 -0.071 1.551 12.401 48 HE ARG 7 HE ARG 7 -0.912 2.536 10.289 49 1HH1 ARG 7 2HH1 ARG 7 -0.168 1.917 7.901 50 2HH1 ARG 7 1HH1 ARG 7 -0.751 0.347 7.449 51 1HH2 ARG 7 1HH2 ARG 7 -1.451 -0.621 10.716 52 2HH2 ARG 7 2HH2 ARG 7 -1.477 -1.096 9.050 53 H ASN 8 H ASN 8 3.455 0.708 7.774 54 HA ASN 8 HA ASN 8 5.167 -1.223 9.287 55 1HB ASN 8 2HB ASN 8 3.093 -1.775 7.145 56 2HB ASN 8 1HB ASN 8 4.063 -2.994 7.971 57 1HD2 ASN 8 2HD2 ASN 8 2.294 -2.580 11.107 58 2HD2 ASN 8 1HD2 ASN 8 3.847 -2.896 10.497 59 H GLY 9 H GLY 9 6.009 0.999 7.442 60 1HA GLY 9 2HA GLY 9 7.584 1.299 5.737 61 2HA GLY 9 1HA GLY 9 8.075 -0.366 6.054 62 H GLY 10 H GLY 10 4.943 0.876 4.891 63 1HA GLY 10 2HA GLY 10 5.187 -1.019 2.610 64 2HA GLY 10 1HA GLY 10 3.676 -0.328 3.204 65 H VAL 11 H VAL 11 4.468 -0.226 0.466 66 HA VAL 11 HA VAL 11 5.077 2.682 0.148 67 HB VAL 11 HB VAL 11 5.196 1.083 -2.295 68 1HG1 VAL 11 3HG1 VAL 11 6.118 3.396 -1.889 69 2HG1 VAL 11 2HG1 VAL 11 7.333 2.666 -0.840 70 3HG1 VAL 11 1HG1 VAL 11 7.292 2.262 -2.557 71 1HG2 VAL 11 2HG2 VAL 11 6.777 0.239 0.130 72 2HG2 VAL 11 1HG2 VAL 11 5.971 -0.769 -1.070 73 3HG2 VAL 11 3HG2 VAL 11 7.468 0.067 -1.483 74 H CYS 12 H CYS 12 3.663 3.915 -1.143 75 HA CYS 12 HA CYS 12 0.941 2.890 -1.346 76 1HB CYS 12 2HB CYS 12 2.233 5.497 -2.199 77 2HB CYS 12 1HB CYS 12 0.516 5.155 -2.406 78 H ILE 13 H ILE 13 1.156 1.153 -2.866 79 HA ILE 13 HA ILE 13 1.988 1.925 -5.614 80 HB ILE 13 HB ILE 13 1.249 -0.858 -4.724 81 1HG1 ILE 13 2HG1 ILE 13 3.884 0.596 -4.334 82 2HG1 ILE 13 1HG1 ILE 13 2.871 -0.118 -3.079 83 1HG2 ILE 13 3HG2 ILE 13 2.112 0.306 -7.137 84 2HG2 ILE 13 2HG2 ILE 13 3.516 -0.547 -6.501 85 3HG2 ILE 13 1HG2 ILE 13 2.005 -1.414 -6.770 86 1HD1 ILE 13 3HD1 ILE 13 3.217 -2.282 -4.658 87 2HD1 ILE 13 2HD1 ILE 13 4.728 -1.433 -4.987 88 3HD1 ILE 13 1HD1 ILE 13 4.309 -1.879 -3.333 89 HA PRO 14 HA PRO 14 -2.376 2.109 -6.485 90 1HB PRO 14 2HB PRO 14 -2.042 3.051 -9.045 91 2HB PRO 14 1HB PRO 14 -1.939 4.083 -7.608 92 1HG PRO 14 2HG PRO 14 0.258 3.071 -9.354 93 2HG PRO 14 1HG PRO 14 0.207 4.527 -8.345 94 1HD PRO 14 2HD PRO 14 1.519 2.099 -7.699 95 2HD PRO 14 1HD PRO 14 1.192 3.441 -6.582 96 H ILE 15 H ILE 15 -3.715 1.229 -8.430 97 HA ILE 15 HA ILE 15 -4.353 -0.649 -9.668 98 HB ILE 15 HB ILE 15 -1.460 -0.860 -10.514 99 1HG1 ILE 15 2HG1 ILE 15 -2.229 1.566 -10.442 100 2HG1 ILE 15 1HG1 ILE 15 -1.764 0.978 -12.038 101 1HG2 ILE 15 1HG2 ILE 15 -4.141 -1.607 -11.566 102 2HG2 ILE 15 3HG2 ILE 15 -2.972 -1.021 -12.748 103 3HG2 ILE 15 2HG2 ILE 15 -2.593 -2.428 -11.757 104 1HD1 ILE 15 2HD1 ILE 15 -4.556 0.410 -11.560 105 2HD1 ILE 15 1HD1 ILE 15 -4.237 2.124 -11.300 106 3HD1 ILE 15 3HD1 ILE 15 -3.826 1.376 -12.842 107 NH1 ARG 16 NH1 ARG 16 1.200 -7.616 -9.129 108 NH2 ARG 16 NH2 ARG 16 0.864 -8.904 -10.967 109 H ARG 16 H ARG 16 -1.648 -2.559 -9.970 110 HA ARG 16 HA ARG 16 -2.447 -4.164 -7.588 111 1HB ARG 16 2HB ARG 16 -1.133 -5.985 -8.892 112 2HB ARG 16 1HB ARG 16 -2.727 -5.524 -9.492 113 1HG ARG 16 2HG ARG 16 -1.873 -4.423 -11.328 114 2HG ARG 16 1HG ARG 16 -0.389 -3.967 -10.494 115 1HD ARG 16 2HD ARG 16 -0.758 -6.108 -12.309 116 2HD ARG 16 1HD ARG 16 0.693 -5.717 -11.390 117 HE ARG 16 HE ARG 16 -1.436 -7.469 -10.224 118 1HH1 ARG 16 2HH1 ARG 16 0.929 -6.842 -8.552 119 2HH1 ARG 16 1HH1 ARG 16 2.000 -8.163 -8.882 120 1HH2 ARG 16 1HH2 ARG 16 0.336 -9.113 -11.793 121 2HH2 ARG 16 2HH2 ARG 16 1.663 -9.460 -10.732 122 H CYS 17 H CYS 17 -0.661 -5.335 -6.487 123 HA CYS 17 HA CYS 17 1.874 -3.748 -6.560 124 1HB CYS 17 2HB CYS 17 1.133 -5.382 -4.171 125 2HB CYS 17 1HB CYS 17 1.996 -3.846 -4.257 126 HA PRO 18 HA PRO 18 3.912 -7.482 -7.601 127 1HB PRO 18 2HB PRO 18 6.401 -6.924 -6.565 128 2HB PRO 18 1HB PRO 18 5.778 -6.223 -8.069 129 1HG PRO 18 2HG PRO 18 6.066 -4.955 -5.380 130 2HG PRO 18 1HG PRO 18 6.099 -4.203 -6.985 131 1HD PRO 18 2HD PRO 18 3.908 -4.163 -5.215 132 2HD PRO 18 1HD PRO 18 3.838 -3.792 -6.951 133 H VAL 19 H VAL 19 5.090 -9.340 -6.597 134 HA VAL 19 HA VAL 19 3.870 -10.187 -4.162 135 HB VAL 19 HB VAL 19 5.486 -12.082 -4.280 136 1HG1 VAL 19 3HG1 VAL 19 4.033 -11.179 -6.768 137 2HG1 VAL 19 2HG1 VAL 19 4.868 -12.729 -6.706 138 3HG1 VAL 19 1HG1 VAL 19 3.542 -12.398 -5.592 139 1HG2 VAL 19 2HG2 VAL 19 7.429 -10.763 -5.074 140 2HG2 VAL 19 1HG2 VAL 19 7.108 -12.133 -6.137 141 3HG2 VAL 19 3HG2 VAL 19 6.619 -10.509 -6.619 142 HA PRO 20 HA PRO 20 4.460 -11.717 -2.696 143 1HB PRO 20 2HB PRO 20 4.108 -11.666 0.029 144 2HB PRO 20 1HB PRO 20 5.480 -12.455 -0.769 145 1HG PRO 20 2HG PRO 20 5.420 -9.896 0.755 146 2HG PRO 20 1HG PRO 20 6.777 -10.994 0.460 147 1HD PRO 20 2HD PRO 20 6.270 -8.546 -0.892 148 2HD PRO 20 1HD PRO 20 7.467 -9.776 -1.350 149 H MET 21 H MET 21 3.825 -8.547 -2.647 150 HA MET 21 HA MET 21 1.884 -7.262 -2.511 151 1HB MET 21 2HB MET 21 1.060 -9.259 -3.890 152 2HB MET 21 1HB MET 21 0.384 -9.886 -2.386 153 1HG MET 21 2HG MET 21 -1.373 -8.486 -2.527 154 2HG MET 21 1HG MET 21 -0.302 -7.094 -2.699 155 1HE MET 21 3HE MET 21 -1.611 -10.144 -4.088 156 2HE MET 21 2HE MET 21 -2.887 -9.391 -5.039 157 3HE MET 21 1HE MET 21 -1.477 -10.069 -5.849 158 NH1 ARG 22 NH2 ARG 22 4.325 -11.631 2.837 159 NH2 ARG 22 NH1 ARG 22 6.335 -11.099 3.748 160 H ARG 22 H ARG 22 3.067 -7.283 -0.164 161 HA ARG 22 HA ARG 22 1.249 -8.336 1.914 162 1HB ARG 22 2HB ARG 22 3.839 -8.307 2.028 163 2HB ARG 22 1HB ARG 22 3.668 -6.591 2.384 164 1HG ARG 22 2HG ARG 22 3.381 -7.181 4.545 165 2HG ARG 22 1HG ARG 22 1.807 -7.819 4.065 166 1HD ARG 22 2HD ARG 22 3.396 -9.434 5.294 167 2HD ARG 22 1HD ARG 22 2.649 -10.018 3.808 168 HE ARG 22 HE ARG 22 5.278 -8.770 3.422 169 1HH1 ARG 22 1HH2 ARG 22 3.396 -11.368 2.571 170 2HH1 ARG 22 2HH2 ARG 22 4.647 -12.563 2.663 171 1HH2 ARG 22 2HH1 ARG 22 6.944 -10.426 4.178 172 2HH2 ARG 22 1HH1 ARG 22 6.663 -12.029 3.575 173 H GLN 23 H GLN 23 -0.609 -7.008 1.526 174 HA GLN 23 HA GLN 23 -0.390 -4.116 1.422 175 1HB GLN 23 2HB GLN 23 -2.523 -6.120 1.257 176 2HB GLN 23 1HB GLN 23 -3.011 -4.667 2.128 177 1HG GLN 23 2HG GLN 23 -3.481 -4.053 -0.068 178 2HG GLN 23 1HG GLN 23 -1.842 -3.426 0.121 179 1HE2 GLN 23 2HE2 GLN 23 -2.552 -6.365 -2.562 180 2HE2 GLN 23 1HE2 GLN 23 -3.804 -5.642 -1.675 181 H ILE 24 H ILE 24 -0.150 -2.789 3.132 182 HA ILE 24 HA ILE 24 -1.083 -3.750 5.804 183 HB ILE 24 HB ILE 24 0.856 -2.534 6.798 184 1HG1 ILE 24 2HG1 ILE 24 1.028 -1.399 4.246 185 2HG1 ILE 24 1HG1 ILE 24 2.201 -1.211 5.549 186 1HG2 ILE 24 2HG2 ILE 24 1.534 -4.669 4.751 187 2HG2 ILE 24 1HG2 ILE 24 2.582 -4.183 6.083 188 3HG2 ILE 24 3HG2 ILE 24 1.027 -4.943 6.417 189 1HD1 ILE 24 2HD1 ILE 24 2.257 -3.544 3.624 190 2HD1 ILE 24 1HD1 ILE 24 3.146 -2.051 3.338 191 3HD1 ILE 24 3HD1 ILE 24 3.520 -3.042 4.747 192 H GLY 25 H GLY 25 -2.356 -1.979 3.753 193 1HA GLY 25 2HA GLY 25 -3.741 -0.150 5.155 194 2HA GLY 25 1HA GLY 25 -2.202 0.698 4.989 195 H THR 26 H THR 26 -3.782 2.206 3.766 196 HA THR 26 HA THR 26 -3.628 1.480 0.896 197 HB THR 26 HB THR 26 -5.943 2.503 0.623 198 HG1 THR 26 HG1 THR 26 -5.943 3.467 2.729 199 1HG2 THR 26 1HG2 THR 26 -5.198 -0.053 0.976 200 2HG2 THR 26 3HG2 THR 26 -6.235 0.122 2.391 201 3HG2 THR 26 2HG2 THR 26 -6.887 0.411 0.777 202 H CYS 27 H CYS 27 -3.947 3.479 -0.495 203 HA CYS 27 HA CYS 27 -3.194 5.964 0.975 204 1HB CYS 27 2HB CYS 27 -1.951 5.013 -1.621 205 2HB CYS 27 1HB CYS 27 -1.553 6.495 -0.757 206 H PHE 28 H PHE 28 -4.097 7.831 0.149 207 HA PHE 28 HA PHE 28 -5.673 9.129 -0.984 208 1HB PHE 28 2HB PHE 28 -4.943 7.375 -3.342 209 2HB PHE 28 1HB PHE 28 -5.593 9.014 -3.394 210 HD1 PHE 28 HD1 PHE 28 -4.217 10.843 -2.117 211 HD2 PHE 28 HD2 PHE 28 -2.619 7.062 -3.375 212 HE1 PHE 28 HE1 PHE 28 -1.919 11.761 -1.964 213 HE2 PHE 28 HE2 PHE 28 -0.321 7.980 -3.224 214 HZ PHE 28 HZ PHE 28 0.029 10.330 -2.518 215 H GLY 29 H GLY 29 -6.661 6.723 0.363 216 1HA GLY 29 2HA GLY 29 -8.972 6.066 0.541 217 2HA GLY 29 1HA GLY 29 -9.190 6.473 -1.163 218 NH1 ARG 30 NH1 ARG 30 -9.939 0.813 2.989 219 NH2 ARG 30 NH2 ARG 30 -8.999 2.878 2.860 220 H ARG 30 H ARG 30 -9.736 4.603 -2.186 221 HA ARG 30 HA ARG 30 -8.316 2.114 -1.410 222 1HB ARG 30 2HB ARG 30 -11.017 2.748 -2.227 223 2HB ARG 30 1HB ARG 30 -10.336 1.465 -3.228 224 1HG ARG 30 2HG ARG 30 -11.323 0.377 -1.338 225 2HG ARG 30 1HG ARG 30 -9.581 0.350 -1.062 226 1HD ARG 30 2HD ARG 30 -10.892 2.773 -0.036 227 2HD ARG 30 1HD ARG 30 -11.450 1.289 0.737 228 HE ARG 30 HE ARG 30 -8.526 1.575 0.521 229 1HH1 ARG 30 2HH1 ARG 30 -10.279 -0.013 2.537 230 2HH1 ARG 30 1HH1 ARG 30 -9.979 0.888 3.988 231 1HH2 ARG 30 1HH2 ARG 30 -8.622 3.625 2.309 232 2HH2 ARG 30 2HH2 ARG 30 -9.032 2.963 3.858 233 HA PRO 31 HA PRO 31 -7.577 2.642 -6.143 234 1HB PRO 31 2HB PRO 31 -6.206 4.969 -6.668 235 2HB PRO 31 1HB PRO 31 -7.960 4.798 -6.853 236 1HG PRO 31 2HG PRO 31 -6.421 6.179 -4.700 237 2HG PRO 31 1HG PRO 31 -8.051 6.516 -5.307 238 1HD PRO 31 2HD PRO 31 -7.457 5.153 -2.922 239 2HD PRO 31 1HD PRO 31 -9.025 5.141 -3.755 240 H VAL 32 H VAL 32 -5.340 4.325 -3.897 241 HA VAL 32 HA VAL 32 -3.152 2.591 -4.933 242 HB VAL 32 HB VAL 32 -2.912 4.941 -3.041 243 1HG1 VAL 32 2HG1 VAL 32 -0.975 3.533 -4.902 244 2HG1 VAL 32 1HG1 VAL 32 -0.594 4.972 -3.958 245 3HG1 VAL 32 3HG1 VAL 32 -0.968 3.456 -3.140 246 1HG2 VAL 32 3HG2 VAL 32 -3.525 4.873 -5.902 247 2HG2 VAL 32 2HG2 VAL 32 -3.562 6.236 -4.784 248 3HG2 VAL 32 1HG2 VAL 32 -2.046 5.766 -5.554 249 H LYS 33 H LYS 33 -2.006 1.240 -3.446 250 HA LYS 33 HA LYS 33 -3.287 1.028 -0.756 251 1HB LYS 33 2HB LYS 33 -2.407 -1.231 -2.570 252 2HB LYS 33 1HB LYS 33 -2.986 -1.432 -0.916 253 1HG LYS 33 2HG LYS 33 -5.161 -1.070 -1.494 254 2HG LYS 33 1HG LYS 33 -4.745 0.177 -2.669 255 1HD LYS 33 2HD LYS 33 -3.723 -2.346 -3.588 256 2HD LYS 33 1HD LYS 33 -5.432 -2.529 -3.185 257 1HE LYS 33 2HE LYS 33 -5.455 -1.796 -5.433 258 2HE LYS 33 1HE LYS 33 -5.781 -0.334 -4.504 259 1HZ LYS 33 3HZ LYS 33 -3.058 -0.455 -4.634 260 2HZ LYS 33 2HZ LYS 33 -3.551 -0.968 -6.177 261 3HZ LYS 33 1HZ LYS 33 -4.060 0.538 -5.575 262 H CYS 34 H CYS 34 -1.876 0.083 0.899 263 HA CYS 34 HA CYS 34 0.938 0.895 0.496 264 1HB CYS 34 2HB CYS 34 -0.711 0.090 2.898 265 2HB CYS 34 1HB CYS 34 1.044 0.229 2.991 266 H CYS 35 H CYS 35 1.313 -0.908 -1.033 267 HA CYS 35 HA CYS 35 1.250 -3.614 0.157 268 1HB CYS 35 2HB CYS 35 2.283 -2.928 -2.586 269 2HB CYS 35 1HB CYS 35 1.538 -4.428 -2.032 270 NH1 ARG 36 NH1 ARG 36 6.280 -5.004 6.806 271 NH2 ARG 36 NH2 ARG 36 7.305 -6.895 6.072 272 H ARG 36 H ARG 36 3.122 -4.833 0.529 273 HA ARG 36 HA ARG 36 5.682 -3.286 0.433 274 1HB ARG 36 2HB ARG 36 4.433 -4.420 2.632 275 2HB ARG 36 1HB ARG 36 5.615 -5.646 2.172 276 1HG ARG 36 2HG ARG 36 7.428 -4.083 2.326 277 2HG ARG 36 1HG ARG 36 6.318 -2.719 2.475 278 1HD ARG 36 2HD ARG 36 7.314 -3.427 4.664 279 2HD ARG 36 1HD ARG 36 5.553 -3.504 4.640 280 HE ARG 36 HE ARG 36 6.428 -6.059 3.871 281 1HH1 ARG 36 2HH1 ARG 36 5.819 -4.137 6.613 282 2HH1 ARG 36 1HH1 ARG 36 6.419 -5.293 7.754 283 1HH2 ARG 36 1HH2 ARG 36 7.627 -7.471 5.316 284 2HH2 ARG 36 2HH2 ARG 36 7.450 -7.191 7.017 285 H SER 37 H SER 37 7.569 -4.480 -0.219 286 HA SER 37 HA SER 37 6.920 -6.793 -1.962 287 1HB SER 37 2HB SER 37 9.689 -5.851 -1.969 288 2HB SER 37 1HB SER 37 8.565 -6.033 -3.312 289 HG SER 37 HG SER 37 8.925 -3.869 -3.090 290 CH2 TRP 38 CH2 TRP 38 9.865 -2.308 1.695 291 H TRP 38 HN TRP 38 7.409 -6.653 1.145 292 HA TRP 38 HA TRP 38 8.796 -9.211 1.277 293 1HB TRP 38 2HB TRP 38 10.592 -8.446 2.774 294 2HB TRP 38 1HB TRP 38 10.708 -7.622 1.220 295 HD1 TRP 38 HD1 TRP 38 9.915 -7.036 4.881 296 HE1 TRP 38 HE1 TRP 38 9.758 -4.501 5.317 297 HE3 TRP 38 HE3 TRP 38 10.114 -5.303 0.086 298 HZ2 TRP 38 HZ2 TRP 38 9.724 -2.059 3.829 299 HZ3 TRP 38 HZ3 TRP 38 10.019 -2.871 -0.377 300 HH2 TRP 38 HH2 TRP 38 9.824 -1.248 1.488 Start of MODEL 11 Raw file had 300 H/Q atoms Start of MODEL 11 1 1H ALA 1 2H ALA 1 0.422 10.425 8.325 2 2H ALA 1 1H ALA 1 2.120 10.352 8.334 3 3H ALA 1 3H ALA 1 1.335 11.830 8.606 4 HA ALA 1 HA ALA 1 1.863 12.121 6.428 5 1HB ALA 1 1HB ALA 1 2.153 9.239 6.579 6 2HB ALA 1 3HB ALA 1 1.314 9.703 5.098 7 3HB ALA 1 2HB ALA 1 2.906 10.372 5.456 8 HA PRO 2 HA PRO 2 -2.345 12.591 5.239 9 1HB PRO 2 2HB PRO 2 -1.948 13.491 2.666 10 2HB PRO 2 1HB PRO 2 -1.690 14.490 4.107 11 1HG PRO 2 2HG PRO 2 0.331 13.221 2.319 12 2HG PRO 2 1HG PRO 2 0.476 14.668 3.331 13 1HD PRO 2 2HD PRO 2 1.500 12.102 3.954 14 2HD PRO 2 1HD PRO 2 1.341 13.465 5.084 15 H LEU 3 H LEU 3 -2.719 10.224 5.272 16 HA LEU 3 HA LEU 3 -3.390 8.212 4.294 17 1HB LEU 3 2HB LEU 3 -4.016 10.297 2.244 18 2HB LEU 3 1HB LEU 3 -4.085 8.611 1.741 19 HG LEU 3 HG LEU 3 -6.282 9.301 2.542 20 1HD1 LEU 3 3HD1 LEU 3 -4.979 7.043 3.281 21 2HD1 LEU 3 2HD1 LEU 3 -5.352 7.707 4.870 22 3HD1 LEU 3 1HD1 LEU 3 -6.653 7.375 3.728 23 1HD2 LEU 3 1HD2 LEU 3 -4.986 10.996 4.193 24 2HD2 LEU 3 3HD2 LEU 3 -6.640 10.466 4.499 25 3HD2 LEU 3 2HD2 LEU 3 -5.295 9.684 5.330 26 H SER 4 H SER 4 -0.608 8.713 4.363 27 HA SER 4 HA SER 4 0.250 7.247 1.909 28 1HB SER 4 2HB SER 4 2.436 8.780 2.898 29 2HB SER 4 1HB SER 4 1.614 8.946 1.350 30 HG SER 4 HG SER 4 0.274 10.442 2.214 31 H CYS 5 H CYS 5 2.031 5.778 2.289 32 HA CYS 5 HA CYS 5 2.155 4.889 5.116 33 1HB CYS 5 2HB CYS 5 2.430 3.606 2.467 34 2HB CYS 5 1HB CYS 5 3.525 3.001 3.709 35 H GLY 6 H GLY 6 3.671 7.247 4.481 36 1HA GLY 6 2HA GLY 6 6.434 6.513 3.979 37 2HA GLY 6 1HA GLY 6 5.878 8.073 4.595 38 NH1 ARG 7 NH2 ARG 7 8.893 5.419 9.235 39 NH2 ARG 7 NH1 ARG 7 9.915 7.240 10.145 40 H ARG 7 H ARG 7 4.560 7.347 6.900 41 HA ARG 7 HA ARG 7 6.796 6.723 8.666 42 1HB ARG 7 2HB ARG 7 4.810 8.346 9.109 43 2HB ARG 7 1HB ARG 7 3.907 6.889 9.521 44 1HG ARG 7 2HG ARG 7 4.994 7.996 11.499 45 2HG ARG 7 1HG ARG 7 5.492 6.322 11.260 46 1HD ARG 7 2HD ARG 7 7.168 8.221 9.785 47 2HD ARG 7 1HD ARG 7 7.208 8.481 11.528 48 HE ARG 7 HE ARG 7 7.708 5.927 11.616 49 1HH1 ARG 7 1HH2 ARG 7 8.110 4.791 9.198 50 2HH1 ARG 7 2HH2 ARG 7 9.664 5.285 8.612 51 1HH2 ARG 7 2HH1 ARG 7 9.913 7.998 10.801 52 2HH2 ARG 7 1HH1 ARG 7 10.696 7.117 9.530 53 H ASN 8 H ASN 8 3.869 5.100 7.519 54 HA ASN 8 HA ASN 8 4.033 2.833 9.266 55 1HB ASN 8 2HB ASN 8 2.924 2.902 6.443 56 2HB ASN 8 1HB ASN 8 2.520 1.741 7.706 57 1HD2 ASN 8 2HD2 ASN 8 0.111 3.837 9.198 58 2HD2 ASN 8 1HD2 ASN 8 0.861 2.315 9.170 59 H GLY 9 H GLY 9 5.744 3.719 6.345 60 1HA GLY 9 2HA GLY 9 7.724 2.719 5.518 61 2HA GLY 9 1HA GLY 9 7.543 1.440 6.723 62 H GLY 10 H GLY 10 5.547 2.643 4.009 63 1HA GLY 10 2HA GLY 10 5.657 -0.059 2.801 64 2HA GLY 10 1HA GLY 10 4.066 0.558 3.251 65 H VAL 11 H VAL 11 5.019 -0.006 0.539 66 HA VAL 11 HA VAL 11 5.399 2.676 -0.637 67 HB VAL 11 HB VAL 11 5.019 0.151 -2.228 68 1HG1 VAL 11 3HG1 VAL 11 5.876 2.870 -2.693 69 2HG1 VAL 11 2HG1 VAL 11 7.165 1.750 -3.130 70 3HG1 VAL 11 1HG1 VAL 11 5.571 1.591 -3.866 71 1HG2 VAL 11 2HG2 VAL 11 7.394 0.955 -0.547 72 2HG2 VAL 11 1HG2 VAL 11 6.619 -0.623 -0.667 73 3HG2 VAL 11 3HG2 VAL 11 7.600 -0.019 -2.001 74 H CYS 12 H CYS 12 3.832 3.724 -1.864 75 HA CYS 12 HA CYS 12 1.071 2.758 -1.498 76 1HB CYS 12 2HB CYS 12 2.238 5.317 -2.625 77 2HB CYS 12 1HB CYS 12 0.508 4.977 -2.592 78 H ILE 13 H ILE 13 1.225 0.916 -2.975 79 HA ILE 13 HA ILE 13 1.601 1.604 -5.837 80 HB ILE 13 HB ILE 13 1.067 -1.118 -4.617 81 1HG1 ILE 13 2HG1 ILE 13 3.691 0.309 -5.154 82 2HG1 ILE 13 1HG1 ILE 13 3.076 -0.202 -3.582 83 1HG2 ILE 13 2HG2 ILE 13 0.742 -0.765 -7.102 84 2HG2 ILE 13 1HG2 ILE 13 2.456 -0.355 -7.197 85 3HG2 ILE 13 3HG2 ILE 13 1.962 -1.968 -6.685 86 1HD1 ILE 13 3HD1 ILE 13 3.256 -2.326 -5.645 87 2HD1 ILE 13 2HD1 ILE 13 4.794 -1.693 -5.059 88 3HD1 ILE 13 1HD1 ILE 13 3.637 -2.391 -3.926 89 HA PRO 14 HA PRO 14 -2.782 1.802 -6.302 90 1HB PRO 14 2HB PRO 14 -2.786 1.896 -9.051 91 2HB PRO 14 1HB PRO 14 -2.397 3.286 -8.023 92 1HG PRO 14 2HG PRO 14 -0.560 1.561 -9.624 93 2HG PRO 14 1HG PRO 14 -0.367 3.252 -9.131 94 1HD PRO 14 2HD PRO 14 0.889 1.031 -7.918 95 2HD PRO 14 1HD PRO 14 0.777 2.666 -7.230 96 H ILE 15 H ILE 15 -4.489 0.569 -7.653 97 HA ILE 15 HA ILE 15 -5.477 -1.461 -8.235 98 HB ILE 15 HB ILE 15 -2.684 -2.255 -9.112 99 1HG1 ILE 15 2HG1 ILE 15 -3.473 -0.039 -10.028 100 2HG1 ILE 15 1HG1 ILE 15 -3.211 -1.275 -11.257 101 1HG2 ILE 15 1HG2 ILE 15 -5.066 -3.705 -9.033 102 2HG2 ILE 15 3HG2 ILE 15 -4.974 -3.130 -10.698 103 3HG2 ILE 15 2HG2 ILE 15 -3.654 -4.082 -10.020 104 1HD1 ILE 15 1HD1 ILE 15 -5.928 -0.871 -10.011 105 2HD1 ILE 15 3HD1 ILE 15 -5.403 0.093 -11.390 106 3HD1 ILE 15 2HD1 ILE 15 -5.525 -1.660 -11.534 107 NH1 ARG 16 NH1 ARG 16 -2.596 -8.633 -4.112 108 NH2 ARG 16 NH2 ARG 16 -2.058 -10.137 -5.731 109 H ARG 16 H ARG 16 -2.559 -3.317 -7.679 110 HA ARG 16 HA ARG 16 -3.298 -3.830 -4.870 111 1HB ARG 16 2HB ARG 16 -3.389 -6.298 -5.277 112 2HB ARG 16 1HB ARG 16 -4.718 -5.426 -6.039 113 1HG ARG 16 2HG ARG 16 -4.113 -6.265 -8.035 114 2HG ARG 16 1HG ARG 16 -2.552 -5.456 -7.889 115 1HD ARG 16 2HD ARG 16 -2.515 -8.015 -8.178 116 2HD ARG 16 1HD ARG 16 -1.539 -7.341 -6.874 117 HE ARG 16 HE ARG 16 -4.285 -8.319 -6.255 118 1HH1 ARG 16 2HH1 ARG 16 -3.047 -7.783 -3.833 119 2HH1 ARG 16 1HH1 ARG 16 -2.095 -9.174 -3.433 120 1HH2 ARG 16 1HH2 ARG 16 -2.101 -10.434 -6.686 121 2HH2 ARG 16 2HH2 ARG 16 -1.557 -10.689 -5.062 122 H CYS 17 H CYS 17 -1.654 -5.470 -3.933 123 HA CYS 17 HA CYS 17 1.007 -4.708 -4.991 124 1HB CYS 17 2HB CYS 17 0.497 -6.257 -2.456 125 2HB CYS 17 1HB CYS 17 1.866 -5.220 -2.853 126 HA PRO 18 HA PRO 18 1.450 -8.770 -6.686 127 1HB PRO 18 2HB PRO 18 4.081 -8.461 -7.428 128 2HB PRO 18 1HB PRO 18 2.723 -7.780 -8.340 129 1HG PRO 18 2HG PRO 18 4.677 -6.392 -6.563 130 2HG PRO 18 1HG PRO 18 3.750 -5.749 -7.931 131 1HD PRO 18 2HD PRO 18 3.143 -5.368 -5.192 132 2HD PRO 18 1HD PRO 18 2.063 -5.023 -6.560 133 H VAL 19 H VAL 19 2.158 -10.717 -5.787 134 HA VAL 19 HA VAL 19 3.265 -10.734 -3.149 135 HB VAL 19 HB VAL 19 3.506 -13.199 -3.525 136 1HG1 VAL 19 1HG1 VAL 19 1.128 -11.598 -3.615 137 2HG1 VAL 19 3HG1 VAL 19 0.888 -13.012 -4.640 138 3HG1 VAL 19 2HG1 VAL 19 1.332 -13.216 -2.946 139 1HG2 VAL 19 3HG2 VAL 19 3.887 -12.552 -6.140 140 2HG2 VAL 19 2HG2 VAL 19 3.373 -14.152 -5.603 141 3HG2 VAL 19 1HG2 VAL 19 2.177 -12.987 -6.172 142 HA PRO 20 HA PRO 20 4.385 -12.338 -2.058 143 1HB PRO 20 2HB PRO 20 6.434 -11.979 -0.266 144 2HB PRO 20 1HB PRO 20 6.307 -13.379 -1.345 145 1HG PRO 20 2HG PRO 20 8.139 -11.035 -1.524 146 2HG PRO 20 1HG PRO 20 8.355 -12.677 -2.152 147 1HD PRO 20 2HD PRO 20 7.594 -10.400 -3.663 148 2HD PRO 20 1HD PRO 20 7.524 -12.090 -4.205 149 H MET 21 H MET 21 5.234 -9.203 -2.843 150 HA MET 21 HA MET 21 5.023 -7.878 -0.300 151 1HB MET 21 2HB MET 21 5.878 -6.930 -2.548 152 2HB MET 21 1HB MET 21 4.177 -6.673 -2.936 153 1HG MET 21 2HG MET 21 3.882 -5.246 -1.014 154 2HG MET 21 1HG MET 21 5.492 -5.640 -0.414 155 1HE MET 21 3HE MET 21 7.522 -5.319 -1.494 156 2HE MET 21 2HE MET 21 7.971 -3.884 -2.411 157 3HE MET 21 1HE MET 21 7.396 -3.717 -0.754 158 NH1 ARG 22 NH1 ARG 22 3.985 -7.264 4.639 159 NH2 ARG 22 NH2 ARG 22 4.310 -9.110 5.923 160 H ARG 22 H ARG 22 3.221 -8.015 0.954 161 HA ARG 22 HA ARG 22 0.585 -8.353 -0.373 162 1HB ARG 22 2HB ARG 22 -0.213 -9.208 1.666 163 2HB ARG 22 1HB ARG 22 1.448 -9.798 1.614 164 1HG ARG 22 2HG ARG 22 1.893 -7.439 2.819 165 2HG ARG 22 1HG ARG 22 0.232 -7.706 3.352 166 1HD ARG 22 2HD ARG 22 1.295 -8.877 5.017 167 2HD ARG 22 1HD ARG 22 1.217 -10.166 3.817 168 HE ARG 22 HE ARG 22 3.565 -9.820 3.349 169 1HH1 ARG 22 2HH1 ARG 22 3.591 -6.832 3.826 170 2HH1 ARG 22 1HH1 ARG 22 4.522 -6.714 5.284 171 1HH2 ARG 22 1HH2 ARG 22 4.165 -10.087 6.087 172 2HH2 ARG 22 2HH2 ARG 22 4.842 -8.570 6.577 173 H GLN 23 H GLN 23 -1.238 -7.157 0.972 174 HA GLN 23 HA GLN 23 -0.603 -4.302 0.786 175 1HB GLN 23 2HB GLN 23 -3.028 -5.969 0.908 176 2HB GLN 23 1HB GLN 23 -3.160 -4.451 1.796 177 1HG GLN 23 2HG GLN 23 -3.403 -3.321 -0.132 178 2HG GLN 23 1HG GLN 23 -1.853 -3.939 -0.704 179 1HE2 GLN 23 2HE2 GLN 23 -5.294 -5.927 -1.783 180 2HE2 GLN 23 1HE2 GLN 23 -5.296 -4.960 -0.387 181 H ILE 24 H ILE 24 -0.519 -2.871 2.527 182 HA ILE 24 HA ILE 24 -0.921 -3.992 5.258 183 HB ILE 24 HB ILE 24 1.190 -2.855 5.982 184 1HG1 ILE 24 2HG1 ILE 24 2.433 -2.759 3.380 185 2HG1 ILE 24 1HG1 ILE 24 0.998 -1.737 3.388 186 1HG2 ILE 24 1HG2 ILE 24 0.874 -5.323 4.802 187 2HG2 ILE 24 3HG2 ILE 24 2.197 -4.632 3.862 188 3HG2 ILE 24 2HG2 ILE 24 2.342 -4.778 5.613 189 1HD1 ILE 24 3HD1 ILE 24 3.211 -1.638 5.456 190 2HD1 ILE 24 2HD1 ILE 24 3.007 -0.492 4.134 191 3HD1 ILE 24 1HD1 ILE 24 1.792 -0.594 5.408 192 H GLY 25 H GLY 25 -2.519 -2.141 3.611 193 1HA GLY 25 2HA GLY 25 -3.604 -0.333 5.211 194 2HA GLY 25 1HA GLY 25 -2.053 0.470 4.949 195 H THR 26 H THR 26 -3.604 2.150 3.995 196 HA THR 26 HA THR 26 -3.976 1.527 1.103 197 HB THR 26 HB THR 26 -6.009 3.094 1.272 198 HG1 THR 26 HG1 THR 26 -5.466 3.813 3.403 199 1HG2 THR 26 1HG2 THR 26 -6.087 0.600 1.000 200 2HG2 THR 26 3HG2 THR 26 -6.152 0.456 2.757 201 3HG2 THR 26 2HG2 THR 26 -7.465 1.251 1.887 202 H CYS 27 H CYS 27 -4.036 3.565 -0.238 203 HA CYS 27 HA CYS 27 -2.568 5.804 1.076 204 1HB CYS 27 2HB CYS 27 -1.855 4.333 -1.459 205 2HB CYS 27 1HB CYS 27 -1.311 5.985 -1.173 206 H PHE 28 H PHE 28 -3.178 7.823 0.391 207 HA PHE 28 HA PHE 28 -4.629 9.438 -0.486 208 1HB PHE 28 2HB PHE 28 -4.526 7.782 -3.012 209 2HB PHE 28 1HB PHE 28 -4.693 9.533 -2.863 210 HD1 PHE 28 HD2 PHE 28 -2.719 10.561 -1.228 211 HD2 PHE 28 HD1 PHE 28 -2.425 7.074 -3.719 212 HE1 PHE 28 HE2 PHE 28 -0.253 10.801 -1.273 213 HE2 PHE 28 HE1 PHE 28 0.042 7.312 -3.763 214 HZ PHE 28 HZ PHE 28 1.128 9.176 -2.539 215 H GLY 29 H GLY 29 -5.970 7.390 0.929 216 1HA GLY 29 2HA GLY 29 -8.338 7.108 1.237 217 2HA GLY 29 1HA GLY 29 -8.578 7.485 -0.472 218 NH1 ARG 30 NH2 ARG 30 -8.758 3.232 2.971 219 NH2 ARG 30 NH1 ARG 30 -10.112 1.632 3.851 220 H ARG 30 H ARG 30 -9.554 5.656 -1.281 221 HA ARG 30 HA ARG 30 -8.361 3.033 -0.554 222 1HB ARG 30 2HB ARG 30 -10.965 3.467 -2.005 223 2HB ARG 30 1HB ARG 30 -10.431 2.033 -1.131 224 1HG ARG 30 2HG ARG 30 -10.356 4.355 0.602 225 2HG ARG 30 1HG ARG 30 -11.960 4.163 -0.107 226 1HD ARG 30 2HD ARG 30 -11.924 2.860 1.917 227 2HD ARG 30 1HD ARG 30 -11.863 1.727 0.567 228 HE ARG 30 HE ARG 30 -9.502 1.353 1.051 229 1HH1 ARG 30 1HH2 ARG 30 -8.398 3.721 2.173 230 2HH1 ARG 30 2HH2 ARG 30 -8.439 3.478 3.888 231 1HH2 ARG 30 2HH1 ARG 30 -10.786 0.901 3.723 232 2HH2 ARG 30 1HH1 ARG 30 -9.807 1.871 4.775 233 HA PRO 31 HA PRO 31 -8.216 3.332 -5.364 234 1HB PRO 31 2HB PRO 31 -6.594 5.409 -6.148 235 2HB PRO 31 1HB PRO 31 -8.363 5.509 -6.094 236 1HG PRO 31 2HG PRO 31 -6.357 6.674 -4.217 237 2HG PRO 31 1HG PRO 31 -7.988 7.243 -4.616 238 1HD PRO 31 2HD PRO 31 -7.278 5.842 -2.282 239 2HD PRO 31 1HD PRO 31 -8.930 6.063 -2.896 240 H VAL 32 H VAL 32 -5.463 4.683 -3.494 241 HA VAL 32 HA VAL 32 -3.720 2.632 -4.767 242 HB VAL 32 HB VAL 32 -2.913 4.957 -2.997 243 1HG1 VAL 32 3HG1 VAL 32 -1.484 2.950 -4.717 244 2HG1 VAL 32 2HG1 VAL 32 -0.777 4.546 -4.471 245 3HG1 VAL 32 1HG1 VAL 32 -1.088 3.496 -3.088 246 1HG2 VAL 32 1HG2 VAL 32 -3.691 4.812 -5.852 247 2HG2 VAL 32 3HG2 VAL 32 -3.675 6.197 -4.760 248 3HG2 VAL 32 2HG2 VAL 32 -2.179 5.663 -5.527 249 H LYS 33 H LYS 33 -2.332 1.336 -3.314 250 HA LYS 33 HA LYS 33 -3.450 1.154 -0.551 251 1HB LYS 33 2HB LYS 33 -3.084 -0.976 -2.619 252 2HB LYS 33 1HB LYS 33 -2.835 -1.398 -0.924 253 1HG LYS 33 2HG LYS 33 -5.043 -1.175 -0.405 254 2HG LYS 33 1HG LYS 33 -5.254 0.214 -1.472 255 1HD LYS 33 2HD LYS 33 -4.681 -2.170 -3.016 256 2HD LYS 33 1HD LYS 33 -6.075 -2.431 -1.967 257 1HE LYS 33 2HE LYS 33 -7.065 -1.476 -3.864 258 2HE LYS 33 1HE LYS 33 -6.835 -0.073 -2.821 259 1HZ LYS 33 2HZ LYS 33 -4.490 -0.178 -4.096 260 2HZ LYS 33 1HZ LYS 33 -5.526 -0.768 -5.305 261 3HZ LYS 33 3HZ LYS 33 -5.810 0.757 -4.616 262 H CYS 34 H CYS 34 -1.947 0.031 0.959 263 HA CYS 34 HA CYS 34 0.826 0.912 0.433 264 1HB CYS 34 2HB CYS 34 -0.641 -0.088 2.880 265 2HB CYS 34 1HB CYS 34 1.110 0.111 2.862 266 H CYS 35 H CYS 35 2.431 -0.542 -0.075 267 HA CYS 35 HA CYS 35 1.732 -3.437 0.182 268 1HB CYS 35 2HB CYS 35 3.503 -2.180 -1.929 269 2HB CYS 35 1HB CYS 35 2.958 -3.856 -1.861 270 NH1 ARG 36 NH1 ARG 36 5.458 -1.711 8.043 271 NH2 ARG 36 NH2 ARG 36 5.645 -3.969 8.224 272 H ARG 36 H ARG 36 3.192 -4.680 1.266 273 HA ARG 36 HA ARG 36 5.979 -3.743 1.585 274 1HB ARG 36 2HB ARG 36 4.031 -3.326 3.607 275 2HB ARG 36 1HB ARG 36 5.035 -4.670 4.148 276 1HG ARG 36 2HG ARG 36 6.953 -3.002 3.212 277 2HG ARG 36 1HG ARG 36 5.752 -1.823 3.732 278 1HD ARG 36 2HD ARG 36 7.012 -4.004 5.410 279 2HD ARG 36 1HD ARG 36 7.203 -2.265 5.607 280 HE ARG 36 HE ARG 36 4.425 -3.089 5.809 281 1HH1 ARG 36 2HH1 ARG 36 5.334 -0.893 7.476 282 2HH1 ARG 36 1HH1 ARG 36 5.572 -1.617 9.032 283 1HH2 ARG 36 1HH2 ARG 36 5.663 -4.876 7.793 284 2HH2 ARG 36 2HH2 ARG 36 5.763 -3.887 9.213 285 H SER 37 H SER 37 7.396 -5.498 2.014 286 HA SER 37 HA SER 37 6.209 -8.148 1.479 287 1HB SER 37 2HB SER 37 9.059 -8.195 1.946 288 2HB SER 37 1HB SER 37 8.178 -8.542 0.459 289 HG SER 37 HG SER 37 9.461 -6.758 0.092 290 CH2 TRP 38 CH2 TRP 38 9.527 -2.124 6.781 291 H TRP 38 HN TRP 38 7.530 -6.312 4.129 292 HA TRP 38 HA TRP 38 7.253 -8.733 5.861 293 1HB TRP 38 2HB TRP 38 9.021 -7.493 7.311 294 2HB TRP 38 1HB TRP 38 9.579 -8.346 5.872 295 HD1 TRP 38 HD1 TRP 38 10.517 -6.937 3.884 296 HE1 TRP 38 HE1 TRP 38 11.092 -4.442 3.597 297 HE3 TRP 38 HE3 TRP 38 8.280 -5.031 8.059 298 HZ2 TRP 38 HZ2 TRP 38 10.662 -1.963 4.958 299 HZ3 TRP 38 HZ3 TRP 38 8.379 -2.602 8.539 300 HH2 TRP 38 HH2 TRP 38 9.566 -1.067 6.996 Start of MODEL 12 Raw file had 300 H/Q atoms Start of MODEL 12 1 1H ALA 1 3H ALA 1 3.027 14.415 -0.956 2 2H ALA 1 2H ALA 1 2.352 12.890 -1.271 3 3H ALA 1 1H ALA 1 1.373 14.281 -1.303 4 HA ALA 1 HA ALA 1 1.435 14.547 0.994 5 1HB ALA 1 1HB ALA 1 0.553 12.151 -0.136 6 2HB ALA 1 3HB ALA 1 1.492 11.648 1.270 7 3HB ALA 1 2HB ALA 1 0.139 12.760 1.467 8 HA PRO 2 HA PRO 2 5.274 13.881 2.981 9 1HB PRO 2 2HB PRO 2 4.416 14.018 5.590 10 2HB PRO 2 1HB PRO 2 4.593 15.431 4.536 11 1HG PRO 2 2HG PRO 2 2.105 14.062 5.433 12 2HG PRO 2 1HG PRO 2 2.341 15.739 4.917 13 1HD PRO 2 2HD PRO 2 1.222 13.653 3.356 14 2HD PRO 2 1HD PRO 2 1.736 15.248 2.762 15 H LEU 3 H LEU 3 6.129 11.840 2.834 16 HA LEU 3 HA LEU 3 6.520 9.574 3.265 17 1HB LEU 3 2HB LEU 3 5.264 10.340 5.914 18 2HB LEU 3 1HB LEU 3 6.169 8.859 5.610 19 HG LEU 3 HG LEU 3 7.330 11.613 5.142 20 1HD1 LEU 3 3HD1 LEU 3 6.848 10.167 7.632 21 2HD1 LEU 3 2HD1 LEU 3 8.562 10.496 7.381 22 3HD1 LEU 3 1HD1 LEU 3 7.399 11.823 7.392 23 1HD2 LEU 3 3HD2 LEU 3 8.227 8.807 4.879 24 2HD2 LEU 3 2HD2 LEU 3 8.813 10.255 4.062 25 3HD2 LEU 3 1HD2 LEU 3 9.373 9.874 5.691 26 H SER 4 H SER 4 4.688 9.298 1.612 27 HA SER 4 HA SER 4 2.052 8.609 2.510 28 1HB SER 4 2HB SER 4 3.223 7.303 0.083 29 2HB SER 4 1HB SER 4 1.628 8.011 0.310 30 HG SER 4 HG SER 4 3.785 9.121 -0.751 31 H CYS 5 H CYS 5 1.941 7.086 4.116 32 HA CYS 5 HA CYS 5 2.033 4.975 5.122 33 1HB CYS 5 2HB CYS 5 1.836 4.478 2.363 34 2HB CYS 5 1HB CYS 5 3.155 3.451 2.925 35 H GLY 6 H GLY 6 4.463 6.818 4.835 36 1HA GLY 6 2HA GLY 6 6.783 5.103 4.658 37 2HA GLY 6 1HA GLY 6 6.761 6.735 5.333 38 NH1 ARG 7 NH1 ARG 7 2.591 8.279 7.169 39 NH2 ARG 7 NH2 ARG 7 3.506 10.312 7.626 40 H ARG 7 H ARG 7 4.895 6.436 7.375 41 HA ARG 7 HA ARG 7 6.469 5.212 9.441 42 1HB ARG 7 2HB ARG 7 3.680 6.333 9.283 43 2HB ARG 7 1HB ARG 7 4.184 5.440 10.718 44 1HG ARG 7 2HG ARG 7 4.871 7.541 11.362 45 2HG ARG 7 1HG ARG 7 6.319 7.037 10.491 46 1HD ARG 7 2HD ARG 7 5.513 9.321 9.835 47 2HD ARG 7 1HD ARG 7 5.588 8.190 8.485 48 HE ARG 7 HE ARG 7 2.975 8.462 9.858 49 1HH1 ARG 7 2HH1 ARG 7 2.393 7.337 7.444 50 2HH1 ARG 7 1HH1 ARG 7 2.294 8.610 6.271 51 1HH2 ARG 7 1HH2 ARG 7 4.004 10.917 8.251 52 2HH2 ARG 7 2HH2 ARG 7 3.210 10.653 6.731 53 H ASN 8 H ASN 8 3.765 4.106 7.468 54 HA ASN 8 HA ASN 8 3.255 1.704 8.987 55 1HB ASN 8 2HB ASN 8 2.698 2.228 6.051 56 2HB ASN 8 1HB ASN 8 1.930 1.007 7.066 57 1HD2 ASN 8 2HD2 ASN 8 -0.445 3.254 8.379 58 2HD2 ASN 8 1HD2 ASN 8 0.093 1.650 8.250 59 H GLY 9 H GLY 9 5.528 2.595 6.470 60 1HA GLY 9 2HA GLY 9 7.506 1.416 5.903 61 2HA GLY 9 1HA GLY 9 6.946 0.060 6.885 62 H GLY 10 H GLY 10 5.423 1.765 4.136 63 1HA GLY 10 2HA GLY 10 5.710 -0.637 2.462 64 2HA GLY 10 1HA GLY 10 4.056 -0.236 2.925 65 H VAL 11 H VAL 11 5.056 -0.176 0.222 66 HA VAL 11 HA VAL 11 5.332 2.714 -0.371 67 HB VAL 11 HB VAL 11 5.703 1.950 -2.706 68 1HG1 VAL 11 2HG1 VAL 11 7.398 1.737 -0.552 69 2HG1 VAL 11 1HG1 VAL 11 7.489 0.119 -1.248 70 3HG1 VAL 11 3HG1 VAL 11 7.884 1.527 -2.234 71 1HG2 VAL 11 2HG2 VAL 11 4.470 -0.432 -1.680 72 2HG2 VAL 11 1HG2 VAL 11 4.940 -0.072 -3.342 73 3HG2 VAL 11 3HG2 VAL 11 6.090 -0.837 -2.247 74 H CYS 12 H CYS 12 3.824 3.812 -1.723 75 HA CYS 12 HA CYS 12 1.076 2.771 -1.488 76 1HB CYS 12 2HB CYS 12 2.268 5.418 -2.329 77 2HB CYS 12 1HB CYS 12 0.552 5.067 -2.526 78 H ILE 13 H ILE 13 0.738 1.219 -3.066 79 HA ILE 13 HA ILE 13 1.571 1.850 -5.850 80 HB ILE 13 HB ILE 13 0.377 -0.730 -4.813 81 1HG1 ILE 13 2HG1 ILE 13 3.283 0.128 -4.979 82 2HG1 ILE 13 1HG1 ILE 13 2.388 -0.255 -3.508 83 1HG2 ILE 13 3HG2 ILE 13 2.063 -0.025 -7.233 84 2HG2 ILE 13 2HG2 ILE 13 1.565 -1.659 -6.793 85 3HG2 ILE 13 1HG2 ILE 13 0.355 -0.460 -7.243 86 1HD1 ILE 13 3HD1 ILE 13 2.524 -2.300 -5.696 87 2HD1 ILE 13 2HD1 ILE 13 3.919 -2.083 -4.640 88 3HD1 ILE 13 1HD1 ILE 13 2.357 -2.534 -3.957 89 HA PRO 14 HA PRO 14 -2.716 2.920 -6.518 90 1HB PRO 14 2HB PRO 14 -2.309 3.839 -9.074 91 2HB PRO 14 1HB PRO 14 -1.945 4.791 -7.625 92 1HG PRO 14 2HG PRO 14 -0.066 3.425 -9.489 93 2HG PRO 14 1HG PRO 14 0.216 4.822 -8.438 94 1HD PRO 14 2HD PRO 14 1.031 2.149 -7.927 95 2HD PRO 14 1HD PRO 14 1.054 3.496 -6.768 96 H ILE 15 H ILE 15 -1.654 0.141 -7.044 97 HA ILE 15 HA ILE 15 -3.642 -0.600 -9.096 98 HB ILE 15 HB ILE 15 -1.166 -2.148 -9.379 99 1HG1 ILE 15 2HG1 ILE 15 -1.135 0.798 -10.117 100 2HG1 ILE 15 1HG1 ILE 15 -0.145 0.049 -8.864 101 1HG2 ILE 15 1HG2 ILE 15 -3.098 -2.230 -10.927 102 2HG2 ILE 15 3HG2 ILE 15 -2.842 -0.532 -11.326 103 3HG2 ILE 15 2HG2 ILE 15 -1.625 -1.733 -11.762 104 1HD1 ILE 15 3HD1 ILE 15 0.315 -1.550 -11.086 105 2HD1 ILE 15 2HD1 ILE 15 0.239 0.078 -11.760 106 3HD1 ILE 15 1HD1 ILE 15 1.393 -0.294 -10.480 107 NH1 ARG 16 NH2 ARG 16 0.550 -6.943 -9.329 108 NH2 ARG 16 NH1 ARG 16 0.105 -9.167 -9.235 109 H ARG 16 H ARG 16 -2.657 -3.386 -9.085 110 HA ARG 16 HA ARG 16 -3.732 -4.115 -6.433 111 1HB ARG 16 2HB ARG 16 -3.627 -6.468 -7.391 112 2HB ARG 16 1HB ARG 16 -4.690 -5.357 -8.251 113 1HG ARG 16 2HG ARG 16 -3.466 -5.502 -10.141 114 2HG ARG 16 1HG ARG 16 -1.951 -5.262 -9.267 115 1HD ARG 16 2HD ARG 16 -3.433 -7.891 -9.154 116 2HD ARG 16 1HD ARG 16 -2.288 -7.536 -10.448 117 HE ARG 16 HE ARG 16 -1.573 -7.705 -7.553 118 1HH1 ARG 16 1HH2 ARG 16 0.267 -5.996 -9.171 119 2HH1 ARG 16 2HH2 ARG 16 1.454 -7.136 -9.717 120 1HH2 ARG 16 2HH1 ARG 16 -0.520 -9.916 -9.007 121 2HH2 ARG 16 1HH1 ARG 16 1.007 -9.370 -9.619 122 H CYS 17 H CYS 17 -2.544 -5.235 -4.879 123 HA CYS 17 HA CYS 17 0.265 -4.775 -4.785 124 1HB CYS 17 2HB CYS 17 -1.518 -5.357 -2.896 125 2HB CYS 17 1HB CYS 17 -0.925 -6.995 -3.176 126 HA PRO 18 HA PRO 18 1.470 -8.247 -7.285 127 1HB PRO 18 2HB PRO 18 4.137 -7.592 -7.285 128 2HB PRO 18 1HB PRO 18 2.942 -6.804 -8.328 129 1HG PRO 18 2HG PRO 18 4.290 -5.745 -5.895 130 2HG PRO 18 1HG PRO 18 3.578 -4.863 -7.255 131 1HD PRO 18 2HD PRO 18 2.399 -5.244 -4.695 132 2HD PRO 18 1HD PRO 18 1.597 -4.592 -6.141 133 H VAL 19 H VAL 19 1.660 -10.248 -6.325 134 HA VAL 19 HA VAL 19 2.707 -10.631 -3.679 135 HB VAL 19 HB VAL 19 2.559 -13.050 -4.215 136 1HG1 VAL 19 2HG1 VAL 19 0.467 -11.142 -4.231 137 2HG1 VAL 19 1HG1 VAL 19 0.077 -12.318 -5.486 138 3HG1 VAL 19 3HG1 VAL 19 0.352 -12.855 -3.828 139 1HG2 VAL 19 2HG2 VAL 19 2.535 -11.938 -6.966 140 2HG2 VAL 19 1HG2 VAL 19 3.131 -13.493 -6.385 141 3HG2 VAL 19 3HG2 VAL 19 1.406 -13.261 -6.672 142 HA PRO 20 HA PRO 20 3.557 -12.579 -2.825 143 1HB PRO 20 2HB PRO 20 5.634 -12.869 -1.056 144 2HB PRO 20 1HB PRO 20 5.272 -14.034 -2.341 145 1HG PRO 20 2HG PRO 20 7.484 -12.045 -2.184 146 2HG PRO 20 1HG PRO 20 7.406 -13.566 -3.088 147 1HD PRO 20 2HD PRO 20 7.047 -10.955 -4.157 148 2HD PRO 20 1HD PRO 20 6.715 -12.491 -4.988 149 H MET 21 H MET 21 4.756 -9.531 -3.175 150 HA MET 21 HA MET 21 5.014 -8.531 -0.521 151 1HB MET 21 2HB MET 21 5.556 -7.310 -2.698 152 2HB MET 21 1HB MET 21 3.824 -7.008 -2.852 153 1HG MET 21 2HG MET 21 3.850 -5.409 -1.253 154 2HG MET 21 1HG MET 21 4.864 -6.378 -0.189 155 1HE MET 21 1HE MET 21 4.768 -5.104 -3.573 156 2HE MET 21 3HE MET 21 5.938 -3.782 -3.692 157 3HE MET 21 2HE MET 21 6.447 -5.445 -3.981 158 NH1 ARG 22 NH2 ARG 22 4.671 -7.421 5.255 159 NH2 ARG 22 NH1 ARG 22 5.436 -9.477 5.832 160 H ARG 22 H ARG 22 3.473 -8.048 1.017 161 HA ARG 22 HA ARG 22 0.652 -8.648 0.279 162 1HB ARG 22 2HB ARG 22 0.263 -9.175 2.538 163 2HB ARG 22 1HB ARG 22 1.896 -9.778 2.259 164 1HG ARG 22 2HG ARG 22 2.662 -7.424 3.052 165 2HG ARG 22 1HG ARG 22 1.034 -7.287 3.718 166 1HD ARG 22 2HD ARG 22 2.140 -8.233 5.526 167 2HD ARG 22 1HD ARG 22 1.584 -9.687 4.697 168 HE ARG 22 HE ARG 22 3.861 -9.964 3.799 169 1HH1 ARG 22 1HH2 ARG 22 4.015 -6.849 4.763 170 2HH1 ARG 22 2HH2 ARG 22 5.398 -6.995 5.799 171 1HH2 ARG 22 1HH1 ARG 22 6.163 -9.056 6.381 172 2HH2 ARG 22 2HH1 ARG 22 5.366 -10.473 5.780 173 H GLN 23 H GLN 23 -1.023 -7.269 1.356 174 HA GLN 23 HA GLN 23 -0.352 -4.434 0.966 175 1HB GLN 23 2HB GLN 23 -2.633 -5.955 0.553 176 2HB GLN 23 1HB GLN 23 -3.020 -5.045 2.012 177 1HG GLN 23 2HG GLN 23 -2.244 -2.961 0.799 178 2HG GLN 23 1HG GLN 23 -2.164 -3.933 -0.671 179 1HE2 GLN 23 2HE2 GLN 23 -5.803 -4.517 -0.585 180 2HE2 GLN 23 1HE2 GLN 23 -4.389 -5.443 -0.729 181 H ILE 24 H ILE 24 -0.634 -2.836 2.618 182 HA ILE 24 HA ILE 24 -1.069 -3.783 5.387 183 HB ILE 24 HB ILE 24 1.035 -2.576 6.115 184 1HG1 ILE 24 2HG1 ILE 24 2.475 -2.879 3.658 185 2HG1 ILE 24 1HG1 ILE 24 1.051 -1.891 3.335 186 1HG2 ILE 24 1HG2 ILE 24 0.755 -5.113 5.683 187 2HG2 ILE 24 3HG2 ILE 24 1.672 -4.824 4.205 188 3HG2 ILE 24 2HG2 ILE 24 2.396 -4.478 5.774 189 1HD1 ILE 24 3HD1 ILE 24 1.994 -0.927 5.774 190 2HD1 ILE 24 2HD1 ILE 24 3.459 -1.220 4.835 191 3HD1 ILE 24 1HD1 ILE 24 2.202 -0.157 4.202 192 H GLY 25 H GLY 25 -2.740 -2.155 3.831 193 1HA GLY 25 2HA GLY 25 -3.839 -0.198 5.066 194 2HA GLY 25 1HA GLY 25 -2.250 0.568 4.963 195 H THR 26 H THR 26 -3.865 2.173 3.809 196 HA THR 26 HA THR 26 -3.603 1.614 0.902 197 HB THR 26 HB THR 26 -5.883 2.672 0.592 198 HG1 THR 26 HG1 THR 26 -6.035 3.628 2.640 199 1HG2 THR 26 2HG2 THR 26 -5.226 0.094 0.893 200 2HG2 THR 26 1HG2 THR 26 -6.278 0.256 2.298 201 3HG2 THR 26 3HG2 THR 26 -6.900 0.606 0.685 202 H CYS 27 H CYS 27 -3.880 3.710 -0.375 203 HA CYS 27 HA CYS 27 -2.972 6.040 1.262 204 1HB CYS 27 2HB CYS 27 -2.022 5.411 -1.541 205 2HB CYS 27 1HB CYS 27 -1.394 6.643 -0.448 206 H PHE 28 H PHE 28 -3.865 8.009 0.713 207 HA PHE 28 HA PHE 28 -5.448 9.485 -0.171 208 1HB PHE 28 2HB PHE 28 -5.239 7.994 -2.776 209 2HB PHE 28 1HB PHE 28 -5.427 9.726 -2.504 210 HD1 PHE 28 HD2 PHE 28 -3.454 10.775 -0.979 211 HD2 PHE 28 HD1 PHE 28 -3.131 7.255 -3.419 212 HE1 PHE 28 HE2 PHE 28 -0.992 11.049 -1.049 213 HE2 PHE 28 HE1 PHE 28 -0.668 7.530 -3.490 214 HZ PHE 28 HZ PHE 28 0.402 9.427 -2.304 215 H GLY 29 H GLY 29 -6.475 7.088 1.089 216 1HA GLY 29 2HA GLY 29 -8.802 6.525 1.390 217 2HA GLY 29 1HA GLY 29 -9.107 7.014 -0.279 218 NH1 ARG 30 NH1 ARG 30 -10.991 1.372 3.329 219 NH2 ARG 30 NH2 ARG 30 -8.815 2.027 3.310 220 H ARG 30 H ARG 30 -9.796 5.191 -1.333 221 HA ARG 30 HA ARG 30 -8.327 2.664 -0.792 222 1HB ARG 30 2HB ARG 30 -11.009 3.129 -0.749 223 2HB ARG 30 1HB ARG 30 -10.795 2.542 -2.396 224 1HG ARG 30 2HG ARG 30 -11.253 0.726 -0.706 225 2HG ARG 30 1HG ARG 30 -9.762 0.507 -1.619 226 1HD ARG 30 2HD ARG 30 -9.515 0.093 0.852 227 2HD ARG 30 1HD ARG 30 -8.433 1.331 0.225 228 HE ARG 30 HE ARG 30 -10.453 2.889 1.078 229 1HH1 ARG 30 2HH1 ARG 30 -11.851 1.211 2.842 230 2HH1 ARG 30 1HH1 ARG 30 -10.932 1.186 4.311 231 1HH2 ARG 30 1HH2 ARG 30 -8.013 2.366 2.809 232 2HH2 ARG 30 2HH2 ARG 30 -8.745 1.846 4.292 233 HA PRO 31 HA PRO 31 -8.106 3.448 -5.527 234 1HB PRO 31 2HB PRO 31 -6.546 5.657 -6.016 235 2HB PRO 31 1HB PRO 31 -8.319 5.696 -5.997 236 1HG PRO 31 2HG PRO 31 -6.395 6.698 -3.950 237 2HG PRO 31 1HG PRO 31 -8.039 7.250 -4.311 238 1HD PRO 31 2HD PRO 31 -7.304 5.597 -2.149 239 2HD PRO 31 1HD PRO 31 -8.954 5.856 -2.749 240 H VAL 32 H VAL 32 -5.498 4.663 -3.387 241 HA VAL 32 HA VAL 32 -3.620 2.821 -4.792 242 HB VAL 32 HB VAL 32 -3.136 5.208 -2.984 243 1HG1 VAL 32 2HG1 VAL 32 -1.229 3.242 -4.268 244 2HG1 VAL 32 1HG1 VAL 32 -0.724 4.826 -3.686 245 3HG1 VAL 32 3HG1 VAL 32 -1.369 3.636 -2.556 246 1HG2 VAL 32 2HG2 VAL 32 -3.879 5.393 -5.491 247 2HG2 VAL 32 1HG2 VAL 32 -2.515 6.360 -4.929 248 3HG2 VAL 32 3HG2 VAL 32 -2.228 4.872 -5.831 249 H LYS 33 H LYS 33 -2.380 1.335 -3.501 250 HA LYS 33 HA LYS 33 -3.456 0.977 -0.735 251 1HB LYS 33 2HB LYS 33 -2.782 -1.105 -2.824 252 2HB LYS 33 1HB LYS 33 -3.060 -1.491 -1.125 253 1HG LYS 33 2HG LYS 33 -5.302 -1.249 -1.324 254 2HG LYS 33 1HG LYS 33 -5.139 0.241 -2.252 255 1HD LYS 33 2HD LYS 33 -4.223 -1.916 -3.886 256 2HD LYS 33 1HD LYS 33 -5.789 -2.369 -3.212 257 1HE LYS 33 2HE LYS 33 -6.513 -1.168 -5.048 258 2HE LYS 33 1HE LYS 33 -6.391 0.146 -3.877 259 1HZ LYS 33 2HZ LYS 33 -3.868 -0.111 -4.910 260 2HZ LYS 33 1HZ LYS 33 -4.887 -0.300 -6.256 261 3HZ LYS 33 3HZ LYS 33 -5.000 1.096 -5.299 262 H CYS 34 H CYS 34 -1.945 0.084 0.806 263 HA CYS 34 HA CYS 34 0.847 0.845 0.207 264 1HB CYS 34 2HB CYS 34 -0.575 0.001 2.748 265 2HB CYS 34 1HB CYS 34 1.161 0.302 2.669 266 H CYS 35 H CYS 35 2.483 -0.680 -0.039 267 HA CYS 35 HA CYS 35 1.759 -3.523 0.500 268 1HB CYS 35 2HB CYS 35 2.796 -2.304 -2.052 269 2HB CYS 35 1HB CYS 35 3.088 -4.000 -1.676 270 NH1 ARG 36 NH1 ARG 36 6.456 -4.588 8.161 271 NH2 ARG 36 NH2 ARG 36 5.550 -2.514 8.339 272 H ARG 36 H ARG 36 3.371 -4.647 1.490 273 HA ARG 36 HA ARG 36 6.165 -3.710 1.251 274 1HB ARG 36 2HB ARG 36 6.533 -3.369 3.539 275 2HB ARG 36 1HB ARG 36 4.928 -2.673 3.320 276 1HG ARG 36 2HG ARG 36 4.034 -5.013 3.921 277 2HG ARG 36 1HG ARG 36 5.663 -5.337 4.511 278 1HD ARG 36 2HD ARG 36 4.041 -2.942 5.394 279 2HD ARG 36 1HD ARG 36 4.044 -4.475 6.265 280 HE ARG 36 HE ARG 36 6.647 -3.127 5.769 281 1HH1 ARG 36 2HH1 ARG 36 6.766 -5.353 7.591 282 2HH1 ARG 36 1HH1 ARG 36 6.525 -4.651 9.157 283 1HH2 ARG 36 1HH2 ARG 36 5.170 -1.692 7.905 284 2HH2 ARG 36 2HH2 ARG 36 5.612 -2.566 9.336 285 H SER 37 H SER 37 7.628 -5.441 1.471 286 HA SER 37 HA SER 37 6.373 -8.103 1.352 287 1HB SER 37 2HB SER 37 9.225 -8.222 1.185 288 2HB SER 37 1HB SER 37 8.042 -8.478 -0.095 289 HG SER 37 HG SER 37 9.180 -6.736 -0.750 290 CH2 TRP 38 CH2 TRP 38 9.465 -1.817 5.991 291 H TRP 38 HN TRP 38 8.546 -6.305 3.490 292 HA TRP 38 HA TRP 38 8.741 -8.719 5.227 293 1HB TRP 38 2HB TRP 38 10.428 -7.179 6.478 294 2HB TRP 38 1HB TRP 38 10.911 -7.868 4.929 295 HD1 TRP 38 HD1 TRP 38 11.513 -6.246 3.039 296 HE1 TRP 38 HE1 TRP 38 11.464 -3.685 2.755 297 HE3 TRP 38 HE3 TRP 38 8.990 -4.938 7.278 298 HZ2 TRP 38 HZ2 TRP 38 10.483 -1.384 4.144 299 HZ3 TRP 38 HZ3 TRP 38 8.509 -2.560 7.770 300 HH2 TRP 38 HH2 TRP 38 9.254 -0.782 6.212 Start of MODEL 13 Raw file had 300 H/Q atoms Start of MODEL 13 1 1H ALA 1 3H ALA 1 -4.306 5.418 3.490 2 2H ALA 1 2H ALA 1 -4.504 4.445 4.869 3 3H ALA 1 1H ALA 1 -5.577 4.299 3.562 4 HA ALA 1 HA ALA 1 -6.857 5.947 4.259 5 1HB ALA 1 2HB ALA 1 -5.527 4.843 6.497 6 2HB ALA 1 1HB ALA 1 -5.576 6.587 6.765 7 3HB ALA 1 3HB ALA 1 -7.072 5.696 6.482 8 HA PRO 2 HA PRO 2 -4.059 9.719 4.986 9 1HB PRO 2 2HB PRO 2 -1.360 9.311 5.318 10 2HB PRO 2 1HB PRO 2 -2.516 9.350 6.660 11 1HG PRO 2 2HG PRO 2 -1.144 7.006 5.431 12 2HG PRO 2 1HG PRO 2 -1.771 7.203 7.076 13 1HD PRO 2 2HD PRO 2 -3.025 5.769 4.989 14 2HD PRO 2 1HD PRO 2 -3.782 6.259 6.519 15 H LEU 3 H LEU 3 -2.137 10.843 3.657 16 HA LEU 3 HA LEU 3 -2.493 10.072 0.893 17 1HB LEU 3 2HB LEU 3 -0.464 11.984 2.092 18 2HB LEU 3 1HB LEU 3 -0.938 11.896 0.396 19 HG LEU 3 HG LEU 3 -2.791 12.567 2.702 20 1HD1 LEU 3 1HD1 LEU 3 -1.112 14.177 0.875 21 2HD1 LEU 3 3HD1 LEU 3 -2.783 14.715 1.016 22 3HD1 LEU 3 2HD1 LEU 3 -1.772 14.593 2.456 23 1HD2 LEU 3 3HD2 LEU 3 -3.183 12.229 -0.275 24 2HD2 LEU 3 2HD2 LEU 3 -4.114 11.510 1.040 25 3HD2 LEU 3 1HD2 LEU 3 -4.276 13.230 0.684 26 H SER 4 H SER 4 0.530 10.329 2.797 27 HA SER 4 HA SER 4 1.741 8.286 1.030 28 1HB SER 4 2HB SER 4 3.493 9.111 3.139 29 2HB SER 4 1HB SER 4 3.614 9.476 1.419 30 HG SER 4 HG SER 4 3.198 11.440 2.063 31 H CYS 5 H CYS 5 2.894 6.438 2.094 32 HA CYS 5 HA CYS 5 1.336 5.524 4.464 33 1HB CYS 5 2HB CYS 5 1.788 4.249 2.079 34 2HB CYS 5 1HB CYS 5 3.065 3.573 3.088 35 H GLY 6 H GLY 6 3.380 7.335 5.030 36 1HA GLY 6 2HA GLY 6 5.859 5.951 5.655 37 2HA GLY 6 1HA GLY 6 5.408 7.564 6.213 38 NH1 ARG 7 NH2 ARG 7 2.054 3.019 12.345 39 NH2 ARG 7 NH1 ARG 7 -0.067 2.996 13.159 40 H ARG 7 H ARG 7 2.895 6.759 7.421 41 HA ARG 7 HA ARG 7 3.816 6.029 10.032 42 1HB ARG 7 2HB ARG 7 1.539 7.147 9.108 43 2HB ARG 7 1HB ARG 7 0.976 5.489 9.313 44 1HG ARG 7 2HG ARG 7 2.476 6.044 11.626 45 2HG ARG 7 1HG ARG 7 1.515 7.494 11.337 46 1HD ARG 7 2HD ARG 7 0.289 5.857 12.734 47 2HD ARG 7 1HD ARG 7 -0.528 6.137 11.196 48 HE ARG 7 HE ARG 7 0.214 3.939 10.455 49 1HH1 ARG 7 1HH2 ARG 7 2.722 3.354 11.676 50 2HH1 ARG 7 2HH2 ARG 7 2.341 2.375 13.057 51 1HH2 ARG 7 2HH1 ARG 7 -1.018 3.313 13.115 52 2HH2 ARG 7 1HH1 ARG 7 0.209 2.353 13.874 53 H ASN 8 H ASN 8 2.174 4.157 7.482 54 HA ASN 8 HA ASN 8 2.264 1.702 9.069 55 1HB ASN 8 2HB ASN 8 1.542 2.281 6.187 56 2HB ASN 8 1HB ASN 8 1.519 0.657 6.873 57 1HD2 ASN 8 2HD2 ASN 8 -1.728 1.165 8.115 58 2HD2 ASN 8 1HD2 ASN 8 -0.602 0.114 7.400 59 H GLY 9 H GLY 9 4.291 3.314 6.732 60 1HA GLY 9 2HA GLY 9 6.506 2.804 6.127 61 2HA GLY 9 1HA GLY 9 6.441 1.420 7.221 62 H GLY 10 H GLY 10 4.863 2.453 4.175 63 1HA GLY 10 2HA GLY 10 5.678 -0.089 2.930 64 2HA GLY 10 1HA GLY 10 3.940 0.155 3.104 65 H VAL 11 H VAL 11 4.939 -0.075 0.560 66 HA VAL 11 HA VAL 11 5.372 2.657 -0.486 67 HB VAL 11 HB VAL 11 5.031 0.242 -2.236 68 1HG1 VAL 11 1HG1 VAL 11 6.505 2.858 -2.274 69 2HG1 VAL 11 3HG1 VAL 11 7.096 1.518 -3.258 70 3HG1 VAL 11 2HG1 VAL 11 5.467 2.145 -3.510 71 1HG2 VAL 11 3HG2 VAL 11 7.113 0.661 -0.161 72 2HG2 VAL 11 2HG2 VAL 11 6.573 -0.834 -0.927 73 3HG2 VAL 11 1HG2 VAL 11 7.710 0.225 -1.763 74 H CYS 12 H CYS 12 3.855 3.731 -1.784 75 HA CYS 12 HA CYS 12 1.078 2.812 -1.474 76 1HB CYS 12 2HB CYS 12 2.259 5.311 -2.723 77 2HB CYS 12 1HB CYS 12 0.531 5.004 -2.547 78 H ILE 13 H ILE 13 1.218 0.933 -2.894 79 HA ILE 13 HA ILE 13 1.641 1.521 -5.770 80 HB ILE 13 HB ILE 13 0.993 -1.160 -4.534 81 1HG1 ILE 13 2HG1 ILE 13 3.663 0.250 -4.797 82 2HG1 ILE 13 1HG1 ILE 13 2.918 -0.363 -3.320 83 1HG2 ILE 13 3HG2 ILE 13 1.034 -0.553 -7.111 84 2HG2 ILE 13 2HG2 ILE 13 2.779 -0.678 -6.891 85 3HG2 ILE 13 1HG2 ILE 13 1.744 -2.062 -6.537 86 1HD1 ILE 13 2HD1 ILE 13 2.956 -2.666 -4.522 87 2HD1 ILE 13 1HD1 ILE 13 4.137 -1.914 -5.594 88 3HD1 ILE 13 3HD1 ILE 13 4.470 -2.042 -3.867 89 HA PRO 14 HA PRO 14 -2.766 1.825 -6.150 90 1HB PRO 14 2HB PRO 14 -2.762 2.214 -8.873 91 2HB PRO 14 1HB PRO 14 -2.390 3.489 -7.700 92 1HG PRO 14 2HG PRO 14 -0.533 1.968 -9.472 93 2HG PRO 14 1HG PRO 14 -0.356 3.595 -8.793 94 1HD PRO 14 2HD PRO 14 0.912 1.257 -7.830 95 2HD PRO 14 1HD PRO 14 0.796 2.809 -6.972 96 H ILE 15 H ILE 15 -4.399 0.800 -7.851 97 HA ILE 15 HA ILE 15 -5.362 -1.148 -8.690 98 HB ILE 15 HB ILE 15 -2.515 -1.977 -9.325 99 1HG1 ILE 15 2HG1 ILE 15 -4.439 -0.156 -10.796 100 2HG1 ILE 15 1HG1 ILE 15 -2.828 0.250 -10.203 101 1HG2 ILE 15 1HG2 ILE 15 -4.740 -3.465 -9.577 102 2HG2 ILE 15 3HG2 ILE 15 -4.864 -2.538 -11.073 103 3HG2 ILE 15 2HG2 ILE 15 -3.435 -3.524 -10.762 104 1HD1 ILE 15 3HD1 ILE 15 -2.110 -1.793 -11.732 105 2HD1 ILE 15 2HD1 ILE 15 -3.614 -1.409 -12.569 106 3HD1 ILE 15 1HD1 ILE 15 -2.346 -0.190 -12.429 107 NH1 ARG 16 NH1 ARG 16 -0.071 -5.828 -8.844 108 NH2 ARG 16 NH2 ARG 16 -0.257 -7.931 -9.685 109 H ARG 16 H ARG 16 -2.614 -3.189 -8.030 110 HA ARG 16 HA ARG 16 -3.672 -3.888 -5.356 111 1HB ARG 16 2HB ARG 16 -3.560 -6.359 -6.096 112 2HB ARG 16 1HB ARG 16 -4.946 -5.418 -6.645 113 1HG ARG 16 2HG ARG 16 -4.369 -5.705 -8.803 114 2HG ARG 16 1HG ARG 16 -2.730 -5.136 -8.493 115 1HD ARG 16 2HD ARG 16 -3.535 -7.901 -7.631 116 2HD ARG 16 1HD ARG 16 -3.094 -7.600 -9.312 117 HE ARG 16 HE ARG 16 -1.268 -7.538 -7.006 118 1HH1 ARG 16 2HH1 ARG 16 -0.353 -5.131 -8.179 119 2HH1 ARG 16 1HH1 ARG 16 0.627 -5.610 -9.529 120 1HH2 ARG 16 1HH2 ARG 16 -0.679 -8.839 -9.663 121 2HH2 ARG 16 2HH2 ARG 16 0.441 -7.723 -10.372 122 H CYS 17 H CYS 17 -2.154 -5.345 -4.199 123 HA CYS 17 HA CYS 17 0.605 -4.593 -4.765 124 1HB CYS 17 2HB CYS 17 -0.517 -6.499 -2.689 125 2HB CYS 17 1HB CYS 17 1.124 -5.852 -2.716 126 HA PRO 18 HA PRO 18 1.370 -8.237 -7.180 127 1HB PRO 18 2HB PRO 18 4.035 -7.704 -7.596 128 2HB PRO 18 1HB PRO 18 2.732 -6.904 -8.491 129 1HG PRO 18 2HG PRO 18 4.456 -5.816 -6.318 130 2HG PRO 18 1HG PRO 18 3.606 -4.955 -7.612 131 1HD PRO 18 2HD PRO 18 2.771 -5.154 -4.906 132 2HD PRO 18 1HD PRO 18 1.796 -4.552 -6.265 133 H VAL 19 H VAL 19 1.625 -10.206 -6.157 134 HA VAL 19 HA VAL 19 2.845 -10.573 -3.631 135 HB VAL 19 HB VAL 19 2.894 -13.018 -4.268 136 1HG1 VAL 19 3HG1 VAL 19 0.783 -11.407 -3.641 137 2HG1 VAL 19 2HG1 VAL 19 0.229 -12.094 -5.169 138 3HG1 VAL 19 1HG1 VAL 19 0.659 -13.157 -3.829 139 1HG2 VAL 19 3HG2 VAL 19 3.134 -12.111 -6.823 140 2HG2 VAL 19 2HG2 VAL 19 2.528 -13.717 -6.418 141 3HG2 VAL 19 1HG2 VAL 19 1.397 -12.408 -6.758 142 HA PRO 20 HA PRO 20 3.826 -12.259 -2.647 143 1HB PRO 20 2HB PRO 20 5.939 -12.209 -0.898 144 2HB PRO 20 1HB PRO 20 5.649 -13.530 -2.043 145 1HG PRO 20 2HG PRO 20 7.710 -11.381 -2.144 146 2HG PRO 20 1HG PRO 20 7.737 -12.996 -2.874 147 1HD PRO 20 2HD PRO 20 7.177 -10.553 -4.218 148 2HD PRO 20 1HD PRO 20 6.943 -12.190 -4.866 149 H MET 21 H MET 21 4.726 -9.196 -3.360 150 HA MET 21 HA MET 21 5.008 -7.879 -0.849 151 1HB MET 21 2HB MET 21 5.269 -6.957 -3.278 152 2HB MET 21 1HB MET 21 3.534 -6.660 -3.181 153 1HG MET 21 2HG MET 21 4.277 -4.657 -2.330 154 2HG MET 21 1HG MET 21 4.256 -5.588 -0.831 155 1HE MET 21 2HE MET 21 5.734 -3.757 -3.344 156 2HE MET 21 1HE MET 21 6.914 -2.992 -2.281 157 3HE MET 21 3HE MET 21 7.445 -4.134 -3.524 158 NH1 ARG 22 NH2 ARG 22 4.660 -10.194 3.160 159 NH2 ARG 22 NH1 ARG 22 4.645 -10.227 5.432 160 H ARG 22 H ARG 22 3.538 -7.880 0.790 161 HA ARG 22 HA ARG 22 0.725 -8.559 0.211 162 1HB ARG 22 2HB ARG 22 0.494 -8.934 2.539 163 2HB ARG 22 1HB ARG 22 2.128 -9.483 2.170 164 1HG ARG 22 2HG ARG 22 2.949 -7.176 2.816 165 2HG ARG 22 1HG ARG 22 1.319 -6.832 3.392 166 1HD ARG 22 2HD ARG 22 3.178 -7.792 5.034 167 2HD ARG 22 1HD ARG 22 1.492 -8.284 5.182 168 HE ARG 22 HE ARG 22 2.068 -10.401 4.131 169 1HH1 ARG 22 1HH2 ARG 22 4.181 -10.052 2.292 170 2HH1 ARG 22 2HH2 ARG 22 5.632 -10.439 3.157 171 1HH2 ARG 22 2HH1 ARG 22 4.155 -10.105 6.297 172 2HH2 ARG 22 1HH1 ARG 22 5.613 -10.481 5.441 173 H GLN 23 H GLN 23 -0.903 -7.233 1.662 174 HA GLN 23 HA GLN 23 -0.378 -4.348 1.099 175 1HB GLN 23 2HB GLN 23 -2.416 -5.596 0.096 176 2HB GLN 23 1HB GLN 23 -3.072 -5.560 1.732 177 1HG GLN 23 2HG GLN 23 -2.229 -2.962 1.397 178 2HG GLN 23 1HG GLN 23 -2.795 -3.380 -0.221 179 1HE2 GLN 23 2HE2 GLN 23 -5.516 -3.511 2.869 180 2HE2 GLN 23 1HE2 GLN 23 -3.874 -3.779 3.209 181 H ILE 24 H ILE 24 -0.257 -2.955 2.824 182 HA ILE 24 HA ILE 24 -1.022 -4.054 5.501 183 HB ILE 24 HB ILE 24 0.822 -2.847 6.475 184 1HG1 ILE 24 2HG1 ILE 24 1.139 -1.686 3.693 185 2HG1 ILE 24 1HG1 ILE 24 0.778 -0.810 5.180 186 1HG2 ILE 24 1HG2 ILE 24 1.138 -5.002 4.878 187 2HG2 ILE 24 3HG2 ILE 24 2.190 -3.865 4.035 188 3HG2 ILE 24 2HG2 ILE 24 2.484 -4.247 5.732 189 1HD1 ILE 24 3HD1 ILE 24 3.093 -2.148 5.840 190 2HD1 ILE 24 2HD1 ILE 24 3.362 -1.746 4.143 191 3HD1 ILE 24 1HD1 ILE 24 3.015 -0.468 5.309 192 H GLY 25 H GLY 25 -1.946 -1.801 3.229 193 1HA GLY 25 2HA GLY 25 -3.829 -0.498 4.828 194 2HA GLY 25 1HA GLY 25 -2.381 0.508 4.910 195 H THR 26 H THR 26 -3.676 2.155 3.759 196 HA THR 26 HA THR 26 -3.587 1.676 0.826 197 HB THR 26 HB THR 26 -5.760 2.996 0.679 198 HG1 THR 26 HG1 THR 26 -6.967 3.108 2.550 199 1HG2 THR 26 2HG2 THR 26 -5.281 0.234 1.330 200 2HG2 THR 26 1HG2 THR 26 -6.810 0.746 2.043 201 3HG2 THR 26 3HG2 THR 26 -6.542 0.924 0.308 202 H CYS 27 H CYS 27 -3.668 3.801 -0.389 203 HA CYS 27 HA CYS 27 -2.511 6.020 1.251 204 1HB CYS 27 2HB CYS 27 -1.629 4.996 -1.458 205 2HB CYS 27 1HB CYS 27 -1.137 6.560 -0.815 206 H PHE 28 H PHE 28 -3.102 8.121 0.581 207 HA PHE 28 HA PHE 28 -4.587 9.728 -0.265 208 1HB PHE 28 2HB PHE 28 -4.646 7.957 -2.723 209 2HB PHE 28 1HB PHE 28 -4.949 9.693 -2.646 210 HD1 PHE 28 HD1 PHE 28 -3.050 11.226 -1.877 211 HD2 PHE 28 HD2 PHE 28 -2.451 7.124 -3.005 212 HE1 PHE 28 HE1 PHE 28 -0.631 11.666 -2.196 213 HE2 PHE 28 HE2 PHE 28 -0.032 7.564 -3.324 214 HZ PHE 28 HZ PHE 28 0.878 9.836 -2.920 215 H GLY 29 H GLY 29 -5.752 7.695 1.317 216 1HA GLY 29 2HA GLY 29 -8.082 7.364 1.844 217 2HA GLY 29 1HA GLY 29 -8.478 7.681 0.151 218 NH1 ARG 30 NH2 ARG 30 -12.238 0.185 0.157 219 NH2 ARG 30 NH1 ARG 30 -14.123 1.023 1.115 220 H ARG 30 H ARG 30 -9.357 5.800 -0.641 221 HA ARG 30 HA ARG 30 -7.915 3.278 0.024 222 1HB ARG 30 2HB ARG 30 -10.727 3.407 -1.023 223 2HB ARG 30 1HB ARG 30 -9.944 2.116 -0.110 224 1HG ARG 30 2HG ARG 30 -9.714 3.800 1.805 225 2HG ARG 30 1HG ARG 30 -10.834 4.824 0.902 226 1HD ARG 30 2HD ARG 30 -11.325 2.204 2.256 227 2HD ARG 30 1HD ARG 30 -12.345 3.642 2.192 228 HE ARG 30 HE ARG 30 -12.584 2.925 -0.340 229 1HH1 ARG 30 1HH2 ARG 30 -11.333 0.335 -0.246 230 2HH1 ARG 30 2HH2 ARG 30 -12.604 -0.743 0.231 231 1HH2 ARG 30 2HH1 ARG 30 -14.651 1.811 1.441 232 2HH2 ARG 30 1HH1 ARG 30 -14.502 0.100 1.197 233 HA PRO 31 HA PRO 31 -8.408 3.561 -4.750 234 1HB PRO 31 2HB PRO 31 -6.804 5.587 -5.687 235 2HB PRO 31 1HB PRO 31 -8.544 5.772 -5.405 236 1HG PRO 31 2HG PRO 31 -6.259 6.797 -3.786 237 2HG PRO 31 1HG PRO 31 -7.903 7.440 -3.942 238 1HD PRO 31 2HD PRO 31 -6.928 5.925 -1.766 239 2HD PRO 31 1HD PRO 31 -8.633 6.274 -2.122 240 H VAL 32 H VAL 32 -5.438 4.741 -3.130 241 HA VAL 32 HA VAL 32 -3.862 2.745 -4.672 242 HB VAL 32 HB VAL 32 -2.931 4.952 -2.806 243 1HG1 VAL 32 2HG1 VAL 32 -1.517 3.046 -4.675 244 2HG1 VAL 32 1HG1 VAL 32 -0.772 4.549 -4.134 245 3HG1 VAL 32 3HG1 VAL 32 -1.213 3.311 -2.959 246 1HG2 VAL 32 1HG2 VAL 32 -4.175 5.556 -5.023 247 2HG2 VAL 32 3HG2 VAL 32 -2.624 6.327 -4.691 248 3HG2 VAL 32 2HG2 VAL 32 -2.710 4.968 -5.812 249 H LYS 33 H LYS 33 -2.464 1.250 -3.459 250 HA LYS 33 HA LYS 33 -3.488 0.783 -0.689 251 1HB LYS 33 2HB LYS 33 -2.772 -1.116 -2.907 252 2HB LYS 33 1HB LYS 33 -2.713 -1.643 -1.224 253 1HG LYS 33 2HG LYS 33 -4.978 -1.610 -0.997 254 2HG LYS 33 1HG LYS 33 -5.150 -0.150 -1.967 255 1HD LYS 33 2HD LYS 33 -4.313 -1.948 -3.855 256 2HD LYS 33 1HD LYS 33 -5.276 -2.978 -2.794 257 1HE LYS 33 2HE LYS 33 -6.785 -2.081 -4.435 258 2HE LYS 33 1HE LYS 33 -7.106 -1.225 -2.928 259 1HZ LYS 33 3HZ LYS 33 -5.215 0.314 -3.988 260 2HZ LYS 33 2HZ LYS 33 -5.955 -0.254 -5.406 261 3HZ LYS 33 1HZ LYS 33 -6.873 0.569 -4.236 262 H CYS 34 H CYS 34 -1.935 -0.144 0.812 263 HA CYS 34 HA CYS 34 0.813 0.852 0.288 264 1HB CYS 34 2HB CYS 34 -0.629 -0.008 2.809 265 2HB CYS 34 1HB CYS 34 1.087 0.395 2.770 266 H CYS 35 H CYS 35 1.935 -0.755 -0.790 267 HA CYS 35 HA CYS 35 1.572 -3.550 0.145 268 1HB CYS 35 2HB CYS 35 3.184 -2.617 -2.232 269 2HB CYS 35 1HB CYS 35 2.550 -4.232 -1.918 270 NH1 ARG 36 NH1 ARG 36 5.430 -2.172 7.699 271 NH2 ARG 36 NH2 ARG 36 5.296 -4.440 7.835 272 H ARG 36 H ARG 36 3.285 -4.739 0.988 273 HA ARG 36 HA ARG 36 5.940 -3.424 1.191 274 1HB ARG 36 2HB ARG 36 4.129 -3.334 3.294 275 2HB ARG 36 1HB ARG 36 5.138 -4.728 3.680 276 1HG ARG 36 2HG ARG 36 7.075 -3.029 2.947 277 2HG ARG 36 1HG ARG 36 5.880 -1.850 3.491 278 1HD ARG 36 2HD ARG 36 7.188 -4.062 5.067 279 2HD ARG 36 1HD ARG 36 7.102 -2.345 5.450 280 HE ARG 36 HE ARG 36 4.486 -3.644 5.360 281 1HH1 ARG 36 2HH1 ARG 36 5.466 -1.337 7.141 282 2HH1 ARG 36 1HH1 ARG 36 5.453 -2.104 8.697 283 1HH2 ARG 36 1HH2 ARG 36 5.231 -5.334 7.381 284 2HH2 ARG 36 2HH2 ARG 36 5.319 -4.391 8.834 285 H SER 37 H SER 37 7.621 -4.987 1.805 286 HA SER 37 HA SER 37 7.119 -7.604 0.634 287 1HB SER 37 2HB SER 37 9.615 -7.438 2.071 288 2HB SER 37 1HB SER 37 9.347 -7.537 0.332 289 HG SER 37 HG SER 37 10.150 -5.564 0.473 290 CH2 TRP 38 CH2 TRP 38 10.466 -3.107 4.892 291 H TRP 38 HN TRP 38 7.293 -6.261 3.875 292 HA TRP 38 HA TRP 38 6.681 -8.984 4.924 293 1HB TRP 38 2HB TRP 38 8.023 -8.540 6.900 294 2HB TRP 38 1HB TRP 38 9.029 -8.301 5.473 295 HD1 TRP 38 HD1 TRP 38 7.508 -6.488 8.406 296 HE1 TRP 38 HE1 TRP 38 8.358 -4.056 8.444 297 HE3 TRP 38 HE3 TRP 38 9.835 -6.298 3.870 298 HZ2 TRP 38 HZ2 TRP 38 9.832 -2.263 6.770 299 HZ3 TRP 38 HZ3 TRP 38 10.954 -4.221 3.115 300 HH2 TRP 38 HH2 TRP 38 10.955 -2.205 4.558 Start of MODEL 14 Raw file had 300 H/Q atoms Start of MODEL 14 1 1H ALA 1 2H ALA 1 5.574 11.652 0.255 2 2H ALA 1 1H ALA 1 6.146 12.272 -1.222 3 3H ALA 1 3H ALA 1 5.891 13.314 0.093 4 HA ALA 1 HA ALA 1 4.070 13.644 -1.342 5 1HB ALA 1 2HB ALA 1 4.434 10.767 -1.756 6 2HB ALA 1 1HB ALA 1 2.741 11.206 -1.510 7 3HB ALA 1 3HB ALA 1 3.669 11.963 -2.807 8 HA PRO 2 HA PRO 2 1.476 13.567 2.198 9 1HB PRO 2 2HB PRO 2 -0.960 14.055 1.027 10 2HB PRO 2 1HB PRO 2 0.299 15.288 1.214 11 1HG PRO 2 2HG PRO 2 -0.579 13.865 -1.247 12 2HG PRO 2 1HG PRO 2 0.225 15.436 -1.085 13 1HD PRO 2 2HD PRO 2 1.453 12.972 -1.828 14 2HD PRO 2 1HD PRO 2 2.282 14.496 -1.441 15 H LEU 3 H LEU 3 -0.088 12.291 3.330 16 HA LEU 3 HA LEU 3 -1.164 10.298 3.903 17 1HB LEU 3 2HB LEU 3 -1.983 10.426 0.988 18 2HB LEU 3 1HB LEU 3 -2.731 9.406 2.217 19 HG LEU 3 HG LEU 3 -2.557 12.425 2.416 20 1HD1 LEU 3 2HD1 LEU 3 -3.974 11.663 0.499 21 2HD1 LEU 3 1HD1 LEU 3 -4.929 10.704 1.633 22 3HD1 LEU 3 3HD1 LEU 3 -4.907 12.462 1.768 23 1HD2 LEU 3 3HD2 LEU 3 -3.240 10.313 4.249 24 2HD2 LEU 3 2HD2 LEU 3 -3.233 12.058 4.538 25 3HD2 LEU 3 1HD2 LEU 3 -4.685 11.270 3.911 26 H SER 4 H SER 4 1.587 9.943 3.246 27 HA SER 4 HA SER 4 1.721 7.609 1.465 28 1HB SER 4 2HB SER 4 4.102 7.920 3.032 29 2HB SER 4 1HB SER 4 3.878 8.222 1.310 30 HG SER 4 HG SER 4 3.260 10.306 1.775 31 H CYS 5 H CYS 5 2.821 5.577 2.389 32 HA CYS 5 HA CYS 5 1.455 4.929 4.938 33 1HB CYS 5 2HB CYS 5 2.027 3.488 2.507 34 2HB CYS 5 1HB CYS 5 2.688 2.618 3.891 35 H GLY 6 H GLY 6 3.608 6.548 5.387 36 1HA GLY 6 2HA GLY 6 6.074 5.101 5.807 37 2HA GLY 6 1HA GLY 6 5.674 6.675 6.500 38 NH1 ARG 7 NH2 ARG 7 -1.615 4.557 6.524 39 NH2 ARG 7 NH1 ARG 7 -1.210 6.585 5.572 40 H ARG 7 H ARG 7 3.210 5.767 7.782 41 HA ARG 7 HA ARG 7 4.288 4.880 10.280 42 1HB ARG 7 2HB ARG 7 1.978 4.710 11.020 43 2HB ARG 7 1HB ARG 7 2.144 6.154 10.023 44 1HG ARG 7 2HG ARG 7 1.540 4.040 8.244 45 2HG ARG 7 1HG ARG 7 0.442 3.858 9.612 46 1HD ARG 7 2HD ARG 7 -0.784 5.601 8.898 47 2HD ARG 7 1HD ARG 7 0.640 6.643 8.924 48 HE ARG 7 HE ARG 7 1.121 5.783 6.594 49 1HH1 ARG 7 1HH2 ARG 7 -1.340 3.817 7.144 50 2HH1 ARG 7 2HH2 ARG 7 -2.469 4.480 6.007 51 1HH2 ARG 7 2HH1 ARG 7 -0.625 7.393 5.467 52 2HH2 ARG 7 1HH1 ARG 7 -2.063 6.517 5.051 53 H ASN 8 H ASN 8 3.176 3.145 7.467 54 HA ASN 8 HA ASN 8 3.208 0.597 9.008 55 1HB ASN 8 2HB ASN 8 2.348 0.999 6.132 56 2HB ASN 8 1HB ASN 8 2.016 -0.387 7.172 57 1HD2 ASN 8 2HD2 ASN 8 -0.581 1.292 9.004 58 2HD2 ASN 8 1HD2 ASN 8 0.592 0.073 9.130 59 H GLY 9 H GLY 9 5.154 2.503 6.958 60 1HA GLY 9 2HA GLY 9 7.292 2.075 6.099 61 2HA GLY 9 1HA GLY 9 7.238 0.506 6.904 62 H GLY 10 H GLY 10 4.783 1.587 4.613 63 1HA GLY 10 2HA GLY 10 5.822 -0.465 2.698 64 2HA GLY 10 1HA GLY 10 4.099 -0.262 3.018 65 H VAL 11 H VAL 11 5.094 -0.027 0.417 66 HA VAL 11 HA VAL 11 5.259 2.891 -0.097 67 HB VAL 11 HB VAL 11 5.687 2.152 -2.472 68 1HG1 VAL 11 3HG1 VAL 11 7.431 1.131 -0.218 69 2HG1 VAL 11 2HG1 VAL 11 7.945 1.115 -1.906 70 3HG1 VAL 11 1HG1 VAL 11 7.592 2.648 -1.105 71 1HG2 VAL 11 3HG2 VAL 11 4.482 -0.122 -1.943 72 2HG2 VAL 11 2HG2 VAL 11 5.867 -0.116 -3.038 73 3HG2 VAL 11 1HG2 VAL 11 6.070 -0.619 -1.357 74 H CYS 12 H CYS 12 3.776 3.884 -1.614 75 HA CYS 12 HA CYS 12 1.069 2.711 -1.439 76 1HB CYS 12 2HB CYS 12 1.990 5.405 -2.490 77 2HB CYS 12 1HB CYS 12 0.315 4.914 -2.242 78 H ILE 13 H ILE 13 1.124 1.060 -3.015 79 HA ILE 13 HA ILE 13 1.778 1.893 -5.796 80 HB ILE 13 HB ILE 13 1.138 -0.916 -4.906 81 1HG1 ILE 13 2HG1 ILE 13 3.749 0.604 -4.641 82 2HG1 ILE 13 1HG1 ILE 13 2.845 -0.199 -3.356 83 1HG2 ILE 13 3HG2 ILE 13 2.820 0.320 -7.108 84 2HG2 ILE 13 2HG2 ILE 13 2.756 -1.413 -6.771 85 3HG2 ILE 13 1HG2 ILE 13 1.303 -0.563 -7.302 86 1HD1 ILE 13 3HD1 ILE 13 3.162 -2.348 -4.767 87 2HD1 ILE 13 2HD1 ILE 13 4.425 -1.439 -5.602 88 3HD1 ILE 13 1HD1 ILE 13 4.550 -1.738 -3.866 89 HA PRO 14 HA PRO 14 -2.631 2.105 -6.344 90 1HB PRO 14 2HB PRO 14 -2.486 3.040 -8.925 91 2HB PRO 14 1HB PRO 14 -2.266 4.066 -7.497 92 1HG PRO 14 2HG PRO 14 -0.218 3.046 -9.407 93 2HG PRO 14 1HG PRO 14 -0.177 4.493 -8.384 94 1HD PRO 14 2HD PRO 14 1.154 2.044 -7.861 95 2HD PRO 14 1HD PRO 14 0.933 3.383 -6.715 96 H ILE 15 H ILE 15 -4.190 1.188 -7.968 97 HA ILE 15 HA ILE 15 -5.023 -0.603 -9.204 98 HB ILE 15 HB ILE 15 -2.206 -0.793 -10.317 99 1HG1 ILE 15 2HG1 ILE 15 -4.552 0.933 -11.165 100 2HG1 ILE 15 1HG1 ILE 15 -3.021 1.509 -10.503 101 1HG2 ILE 15 3HG2 ILE 15 -3.949 -2.633 -10.762 102 2HG2 ILE 15 2HG2 ILE 15 -4.836 -1.406 -11.673 103 3HG2 ILE 15 1HG2 ILE 15 -3.210 -1.880 -12.177 104 1HD1 ILE 15 3HD1 ILE 15 -1.898 0.288 -12.462 105 2HD1 ILE 15 2HD1 ILE 15 -3.514 0.166 -13.165 106 3HD1 ILE 15 1HD1 ILE 15 -2.800 1.753 -12.856 107 NH1 ARG 16 NH1 ARG 16 1.507 -4.378 -10.268 108 NH2 ARG 16 NH2 ARG 16 1.866 -6.444 -11.142 109 H ARG 16 H ARG 16 -1.872 -2.170 -9.245 110 HA ARG 16 HA ARG 16 -2.623 -3.802 -6.891 111 1HB ARG 16 2HB ARG 16 -2.043 -5.885 -8.254 112 2HB ARG 16 1HB ARG 16 -3.581 -5.116 -8.648 113 1HG ARG 16 2HG ARG 16 -2.912 -4.707 -10.758 114 2HG ARG 16 1HG ARG 16 -1.435 -3.930 -10.191 115 1HD ARG 16 2HD ARG 16 -1.789 -6.934 -10.351 116 2HD ARG 16 1HD ARG 16 -1.043 -5.969 -11.624 117 HE ARG 16 HE ARG 16 0.099 -6.417 -8.911 118 1HH1 ARG 16 2HH1 ARG 16 0.949 -3.756 -9.713 119 2HH1 ARG 16 1HH1 ARG 16 2.338 -4.040 -10.713 120 1HH2 ARG 16 1HH2 ARG 16 1.582 -7.397 -11.256 121 2HH2 ARG 16 2HH2 ARG 16 2.699 -6.115 -11.591 122 H CYS 17 H CYS 17 -0.739 -5.248 -6.276 123 HA CYS 17 HA CYS 17 1.833 -3.937 -7.061 124 1HB CYS 17 2HB CYS 17 1.584 -5.364 -4.454 125 2HB CYS 17 1HB CYS 17 2.519 -3.926 -4.861 126 HA PRO 18 HA PRO 18 3.347 -7.931 -8.076 127 1HB PRO 18 2HB PRO 18 5.995 -7.626 -7.404 128 2HB PRO 18 1HB PRO 18 5.263 -6.888 -8.839 129 1HG PRO 18 2HG PRO 18 6.078 -5.603 -6.277 130 2HG PRO 18 1HG PRO 18 5.924 -4.888 -7.890 131 1HD PRO 18 2HD PRO 18 4.055 -4.638 -5.772 132 2HD PRO 18 1HD PRO 18 3.780 -4.195 -7.470 133 H VAL 19 H VAL 19 4.625 -9.823 -7.071 134 HA VAL 19 HA VAL 19 3.604 -10.395 -4.455 135 HB VAL 19 HB VAL 19 5.091 -12.406 -4.586 136 1HG1 VAL 19 2HG1 VAL 19 2.930 -11.664 -6.287 137 2HG1 VAL 19 1HG1 VAL 19 4.079 -12.582 -7.266 138 3HG1 VAL 19 3HG1 VAL 19 3.411 -13.290 -5.792 139 1HG2 VAL 19 2HG2 VAL 19 6.775 -10.900 -6.028 140 2HG2 VAL 19 1HG2 VAL 19 6.715 -12.655 -6.211 141 3HG2 VAL 19 3HG2 VAL 19 5.868 -11.619 -7.362 142 HA PRO 20 HA PRO 20 4.208 -11.762 -2.886 143 1HB PRO 20 2HB PRO 20 4.105 -11.321 -0.176 144 2HB PRO 20 1HB PRO 20 5.319 -12.343 -0.965 145 1HG PRO 20 2HG PRO 20 5.637 -9.617 0.196 146 2HG PRO 20 1HG PRO 20 6.853 -10.879 -0.057 147 1HD PRO 20 2HD PRO 20 6.447 -8.582 -1.682 148 2HD PRO 20 1HD PRO 20 7.481 -9.975 -2.067 149 H MET 21 H MET 21 4.048 -8.373 -2.640 150 HA MET 21 HA MET 21 2.244 -6.894 -2.521 151 1HB MET 21 2HB MET 21 1.334 -8.641 -4.164 152 2HB MET 21 1HB MET 21 0.459 -9.320 -2.791 153 1HG MET 21 2HG MET 21 -0.105 -6.620 -2.586 154 2HG MET 21 1HG MET 21 -0.075 -6.874 -4.332 155 1HE MET 21 3HE MET 21 -0.574 -9.454 -4.867 156 2HE MET 21 2HE MET 21 -2.157 -10.160 -4.542 157 3HE MET 21 1HE MET 21 -2.025 -8.755 -5.598 158 NH1 ARG 22 NH1 ARG 22 5.963 -10.937 4.927 159 NH2 ARG 22 NH2 ARG 22 5.582 -11.473 2.746 160 H ARG 22 H ARG 22 3.112 -7.025 -0.145 161 HA ARG 22 HA ARG 22 1.164 -8.244 1.716 162 1HB ARG 22 2HB ARG 22 3.834 -7.949 1.934 163 2HB ARG 22 1HB ARG 22 3.330 -6.439 2.691 164 1HG ARG 22 2HG ARG 22 3.094 -7.684 4.572 165 2HG ARG 22 1HG ARG 22 1.598 -8.248 3.825 166 1HD ARG 22 2HD ARG 22 2.921 -10.176 4.518 167 2HD ARG 22 1HD ARG 22 2.875 -10.107 2.755 168 HE ARG 22 HE ARG 22 5.182 -8.698 3.482 169 1HH1 ARG 22 2HH1 ARG 22 5.838 -10.310 5.700 170 2HH1 ARG 22 1HH1 ARG 22 6.500 -11.773 5.047 171 1HH2 ARG 22 1HH2 ARG 22 5.165 -11.258 1.862 172 2HH2 ARG 22 2HH2 ARG 22 6.120 -12.311 2.852 173 H GLN 23 H GLN 23 -0.685 -6.960 1.277 174 HA GLN 23 HA GLN 23 -0.615 -4.079 1.276 175 1HB GLN 23 2HB GLN 23 -2.533 -6.088 0.735 176 2HB GLN 23 1HB GLN 23 -3.202 -5.098 2.033 177 1HG GLN 23 2HG GLN 23 -2.316 -3.107 0.524 178 2HG GLN 23 1HG GLN 23 -2.459 -4.312 -0.759 179 1HE2 GLN 23 2HE2 GLN 23 -6.071 -4.663 -0.182 180 2HE2 GLN 23 1HE2 GLN 23 -4.716 -5.670 -0.361 181 H ILE 24 H ILE 24 -0.241 -2.861 3.030 182 HA ILE 24 HA ILE 24 -1.220 -3.852 5.678 183 HB ILE 24 HB ILE 24 0.678 -2.631 6.692 184 1HG1 ILE 24 2HG1 ILE 24 0.750 -1.379 4.153 185 2HG1 ILE 24 1HG1 ILE 24 1.819 -1.077 5.520 186 1HG2 ILE 24 2HG2 ILE 24 1.512 -4.535 4.479 187 2HG2 ILE 24 1HG2 ILE 24 2.485 -4.118 5.890 188 3HG2 ILE 24 3HG2 ILE 24 0.975 -5.006 6.090 189 1HD1 ILE 24 2HD1 ILE 24 2.241 -3.249 3.447 190 2HD1 ILE 24 1HD1 ILE 24 3.069 -1.692 3.455 191 3HD1 ILE 24 3HD1 ILE 24 3.336 -2.838 4.768 192 H GLY 25 H GLY 25 -2.605 -2.159 3.678 193 1HA GLY 25 2HA GLY 25 -4.133 -0.413 4.887 194 2HA GLY 25 1HA GLY 25 -2.620 0.483 5.052 195 H THR 26 H THR 26 -3.949 2.087 3.704 196 HA THR 26 HA THR 26 -3.347 1.576 0.838 197 HB THR 26 HB THR 26 -5.582 2.607 0.260 198 HG1 THR 26 HG1 THR 26 -6.359 3.531 2.011 199 1HG2 THR 26 2HG2 THR 26 -4.917 -0.013 0.849 200 2HG2 THR 26 1HG2 THR 26 -6.386 0.241 1.795 201 3HG2 THR 26 3HG2 THR 26 -6.402 0.508 0.049 202 H CYS 27 H CYS 27 -3.567 3.709 -0.420 203 HA CYS 27 HA CYS 27 -2.861 6.016 1.345 204 1HB CYS 27 2HB CYS 27 -1.625 5.295 -1.330 205 2HB CYS 27 1HB CYS 27 -1.252 6.738 -0.388 206 H PHE 28 H PHE 28 -3.615 8.045 0.635 207 HA PHE 28 HA PHE 28 -5.119 9.513 -0.394 208 1HB PHE 28 2HB PHE 28 -4.808 7.701 -2.802 209 2HB PHE 28 1HB PHE 28 -5.299 9.394 -2.799 210 HD1 PHE 28 HD1 PHE 28 -3.637 11.118 -1.825 211 HD2 PHE 28 HD2 PHE 28 -2.529 7.127 -2.963 212 HE1 PHE 28 HE1 PHE 28 -1.262 11.812 -1.947 213 HE2 PHE 28 HE2 PHE 28 -0.153 7.822 -3.086 214 HZ PHE 28 HZ PHE 28 0.480 10.164 -2.577 215 H GLY 29 H GLY 29 -6.175 7.205 1.058 216 1HA GLY 29 2HA GLY 29 -8.514 6.748 1.449 217 2HA GLY 29 1HA GLY 29 -8.840 7.129 -0.244 218 NH1 ARG 30 NH2 ARG 30 -8.595 1.369 2.849 219 NH2 ARG 30 NH1 ARG 30 -10.397 0.140 3.487 220 H ARG 30 H ARG 30 -9.656 5.238 -1.073 221 HA ARG 30 HA ARG 30 -8.204 2.725 -0.433 222 1HB ARG 30 2HB ARG 30 -10.880 2.976 -1.801 223 2HB ARG 30 1HB ARG 30 -10.192 1.555 -1.014 224 1HG ARG 30 2HG ARG 30 -10.136 3.580 0.940 225 2HG ARG 30 1HG ARG 30 -11.709 3.733 0.155 226 1HD ARG 30 2HD ARG 30 -11.817 2.147 2.045 227 2HD ARG 30 1HD ARG 30 -12.129 1.333 0.512 228 HE ARG 30 HE ARG 30 -9.875 0.375 0.628 229 1HH1 ARG 30 1HH2 ARG 30 -8.099 1.880 2.143 230 2HH1 ARG 30 2HH2 ARG 30 -8.209 1.289 3.769 231 1HH2 ARG 30 2HH1 ARG 30 -11.275 -0.287 3.270 232 2HH2 ARG 30 1HH1 ARG 30 -10.016 0.055 4.411 233 HA PRO 31 HA PRO 31 -8.125 3.206 -5.220 234 1HB PRO 31 2HB PRO 31 -6.588 5.379 -5.909 235 2HB PRO 31 1HB PRO 31 -8.358 5.411 -5.841 236 1HG PRO 31 2HG PRO 31 -6.382 6.563 -3.927 237 2HG PRO 31 1HG PRO 31 -8.041 7.079 -4.277 238 1HD PRO 31 2HD PRO 31 -7.230 5.587 -2.029 239 2HD PRO 31 1HD PRO 31 -8.900 5.792 -2.596 240 H VAL 32 H VAL 32 -5.385 4.630 -3.363 241 HA VAL 32 HA VAL 32 -3.559 2.753 -4.757 242 HB VAL 32 HB VAL 32 -2.876 4.849 -2.680 243 1HG1 VAL 32 2HG1 VAL 32 -1.346 3.187 -4.671 244 2HG1 VAL 32 1HG1 VAL 32 -0.697 4.727 -4.104 245 3HG1 VAL 32 3HG1 VAL 32 -1.022 3.429 -2.953 246 1HG2 VAL 32 1HG2 VAL 32 -3.642 5.081 -5.527 247 2HG2 VAL 32 3HG2 VAL 32 -3.637 6.309 -4.260 248 3HG2 VAL 32 2HG2 VAL 32 -2.138 5.902 -5.100 249 H LYS 33 H LYS 33 -2.358 1.165 -3.587 250 HA LYS 33 HA LYS 33 -3.468 0.602 -0.868 251 1HB LYS 33 2HB LYS 33 -2.367 -1.330 -2.929 252 2HB LYS 33 1HB LYS 33 -2.976 -1.773 -1.333 253 1HG LYS 33 2HG LYS 33 -5.014 -1.965 -2.285 254 2HG LYS 33 1HG LYS 33 -5.013 -0.207 -2.421 255 1HD LYS 33 2HD LYS 33 -3.960 -0.361 -4.636 256 2HD LYS 33 1HD LYS 33 -3.909 -2.119 -4.502 257 1HE LYS 33 2HE LYS 33 -5.855 -1.308 -5.848 258 2HE LYS 33 1HE LYS 33 -6.342 -2.231 -4.427 259 1HZ LYS 33 1HZ LYS 33 -6.100 0.714 -4.349 260 2HZ LYS 33 3HZ LYS 33 -7.526 -0.041 -4.875 261 3HZ LYS 33 2HZ LYS 33 -6.962 -0.308 -3.295 262 H CYS 34 H CYS 34 -1.964 -0.333 0.676 263 HA CYS 34 HA CYS 34 0.804 0.664 0.249 264 1HB CYS 34 2HB CYS 34 -0.674 -0.215 2.747 265 2HB CYS 34 1HB CYS 34 1.009 0.314 2.722 266 H CYS 35 H CYS 35 1.652 -1.070 -1.008 267 HA CYS 35 HA CYS 35 1.483 -3.778 0.208 268 1HB CYS 35 2HB CYS 35 2.463 -2.846 -2.502 269 2HB CYS 35 1HB CYS 35 2.484 -4.524 -1.959 270 NH1 ARG 36 NH1 ARG 36 5.590 -3.560 7.213 271 NH2 ARG 36 NH2 ARG 36 5.643 -5.816 6.932 272 H ARG 36 H ARG 36 3.353 -4.939 0.756 273 HA ARG 36 HA ARG 36 5.915 -3.406 0.713 274 1HB ARG 36 2HB ARG 36 4.437 -3.891 3.005 275 2HB ARG 36 1HB ARG 36 5.590 -5.224 2.991 276 1HG ARG 36 2HG ARG 36 7.459 -3.700 2.858 277 2HG ARG 36 1HG ARG 36 6.381 -2.322 2.629 278 1HD ARG 36 2HD ARG 36 7.225 -2.542 4.984 279 2HD ARG 36 1HD ARG 36 5.466 -2.595 4.858 280 HE ARG 36 HE ARG 36 6.755 -5.230 4.799 281 1HH1 ARG 36 2HH1 ARG 36 5.763 -2.637 6.867 282 2HH1 ARG 36 1HH1 ARG 36 5.201 -3.682 8.128 283 1HH2 ARG 36 1HH2 ARG 36 5.858 -6.618 6.367 284 2HH2 ARG 36 2HH2 ARG 36 5.257 -5.942 7.845 285 H SER 37 H SER 37 7.814 -4.871 0.878 286 HA SER 37 HA SER 37 7.301 -7.357 -0.624 287 1HB SER 37 2HB SER 37 10.069 -6.894 0.110 288 2HB SER 37 1HB SER 37 9.342 -6.970 -1.494 289 HG SER 37 HG SER 37 9.986 -4.902 -1.325 290 CH2 TRP 38 CH2 TRP 38 10.280 -2.565 3.182 291 H TRP 38 HN TRP 38 7.931 -6.355 2.621 292 HA TRP 38 HA TRP 38 8.283 -9.217 3.389 293 1HB TRP 38 2HB TRP 38 9.807 -8.511 5.178 294 2HB TRP 38 1HB TRP 38 10.431 -7.968 3.620 295 HD1 TRP 38 HD1 TRP 38 9.096 -6.714 6.911 296 HE1 TRP 38 HE1 TRP 38 9.254 -4.143 6.978 297 HE3 TRP 38 HE3 TRP 38 10.338 -5.779 2.050 298 HZ2 TRP 38 HZ2 TRP 38 9.831 -1.974 5.204 299 HZ3 TRP 38 HZ3 TRP 38 10.684 -3.456 1.265 300 HH2 TRP 38 HH2 TRP 38 10.433 -1.554 2.834 Start of MODEL 15 Raw file had 300 H/Q atoms Start of MODEL 15 1 1H ALA 1 3H ALA 1 0.076 10.655 -4.515 2 2H ALA 1 2H ALA 1 -0.250 12.302 -4.252 3 3H ALA 1 1H ALA 1 -1.073 11.454 -5.471 4 HA ALA 1 HA ALA 1 0.508 11.809 -6.953 5 1HB ALA 1 1HB ALA 1 0.923 13.751 -4.825 6 2HB ALA 1 3HB ALA 1 2.424 13.409 -5.686 7 3HB ALA 1 2HB ALA 1 1.008 13.973 -6.572 8 HA PRO 2 HA PRO 2 4.564 10.160 -5.136 9 1HB PRO 2 2HB PRO 2 4.822 9.987 -2.403 10 2HB PRO 2 1HB PRO 2 5.282 11.420 -3.340 11 1HG PRO 2 2HG PRO 2 2.902 11.005 -1.590 12 2HG PRO 2 1HG PRO 2 3.734 12.510 -2.014 13 1HD PRO 2 2HD PRO 2 1.305 11.593 -3.132 14 2HD PRO 2 1HD PRO 2 2.324 12.899 -3.775 15 H LEU 3 H LEU 3 5.191 7.960 -4.376 16 HA LEU 3 HA LEU 3 2.784 6.302 -3.742 17 1HB LEU 3 2HB LEU 3 5.331 5.453 -5.153 18 2HB LEU 3 1HB LEU 3 3.888 4.467 -4.911 19 HG LEU 3 HG LEU 3 3.975 7.063 -6.480 20 1HD1 LEU 3 3HD1 LEU 3 5.125 4.897 -7.403 21 2HD1 LEU 3 2HD1 LEU 3 3.469 4.334 -7.637 22 3HD1 LEU 3 1HD1 LEU 3 4.026 5.798 -8.447 23 1HD2 LEU 3 2HD2 LEU 3 1.799 5.013 -5.971 24 2HD2 LEU 3 1HD2 LEU 3 1.785 6.717 -5.510 25 3HD2 LEU 3 3HD2 LEU 3 1.690 6.260 -7.212 26 H SER 4 H SER 4 4.023 7.460 -1.592 27 HA SER 4 HA SER 4 5.617 5.201 -0.453 28 1HB SER 4 2HB SER 4 5.966 7.714 0.952 29 2HB SER 4 1HB SER 4 7.184 6.670 0.223 30 HG SER 4 HG SER 4 7.138 8.682 -0.815 31 H CYS 5 H CYS 5 4.470 4.156 1.082 32 HA CYS 5 HA CYS 5 2.151 5.471 2.344 33 1HB CYS 5 2HB CYS 5 2.138 3.059 1.532 34 2HB CYS 5 1HB CYS 5 3.237 2.690 2.860 35 H GLY 6 H GLY 6 3.401 7.051 3.570 36 1HA GLY 6 2HA GLY 6 5.422 6.243 5.462 37 2HA GLY 6 1HA GLY 6 4.603 7.804 5.442 38 NH1 ARG 7 NH2 ARG 7 -2.410 3.869 5.761 39 NH2 ARG 7 NH1 ARG 7 -4.137 5.216 5.163 40 H ARG 7 H ARG 7 1.925 6.340 5.586 41 HA ARG 7 HA ARG 7 1.590 6.491 8.413 42 1HB ARG 7 2HB ARG 7 -0.089 5.099 6.310 43 2HB ARG 7 1HB ARG 7 -0.595 5.344 7.981 44 1HG ARG 7 2HG ARG 7 -0.554 7.730 7.737 45 2HG ARG 7 1HG ARG 7 0.256 7.618 6.173 46 1HD ARG 7 2HD ARG 7 -2.360 7.997 6.294 47 2HD ARG 7 1HD ARG 7 -1.670 6.935 5.067 48 HE ARG 7 HE ARG 7 -2.793 5.881 7.637 49 1HH1 ARG 7 1HH2 ARG 7 -1.580 3.709 6.300 50 2HH1 ARG 7 2HH2 ARG 7 -2.743 3.160 5.141 51 1HH2 ARG 7 2HH1 ARG 7 -4.626 6.085 5.245 52 2HH2 ARG 7 1HH1 ARG 7 -4.479 4.508 4.541 53 H ASN 8 H ASN 8 1.876 3.635 6.276 54 HA ASN 8 HA ASN 8 2.231 1.967 8.716 55 1HB ASN 8 2HB ASN 8 1.752 1.160 5.833 56 2HB ASN 8 1HB ASN 8 1.869 0.050 7.200 57 1HD2 ASN 8 2HD2 ASN 8 -1.388 0.784 8.427 58 2HD2 ASN 8 1HD2 ASN 8 0.103 0.054 8.777 59 H GLY 9 H GLY 9 4.128 3.587 6.472 60 1HA GLY 9 2HA GLY 9 6.455 3.502 6.162 61 2HA GLY 9 1HA GLY 9 6.514 2.185 7.335 62 H GLY 10 H GLY 10 5.136 2.691 4.065 63 1HA GLY 10 2HA GLY 10 6.699 0.425 3.042 64 2HA GLY 10 1HA GLY 10 4.955 0.149 3.101 65 H VAL 11 H VAL 11 5.309 0.023 0.654 66 HA VAL 11 HA VAL 11 5.624 2.704 -0.590 67 HB VAL 11 HB VAL 11 5.742 1.501 -2.716 68 1HG1 VAL 11 3HG1 VAL 11 7.459 0.826 -0.413 69 2HG1 VAL 11 2HG1 VAL 11 7.576 -0.299 -1.766 70 3HG1 VAL 11 1HG1 VAL 11 7.902 1.417 -2.013 71 1HG2 VAL 11 3HG2 VAL 11 4.528 -0.623 -1.082 72 2HG2 VAL 11 2HG2 VAL 11 4.468 -0.375 -2.826 73 3HG2 VAL 11 1HG2 VAL 11 5.853 -1.188 -2.099 74 H CYS 12 H CYS 12 4.006 3.060 -2.504 75 HA CYS 12 HA CYS 12 1.279 2.193 -1.632 76 1HB CYS 12 2HB CYS 12 2.293 4.920 -2.405 77 2HB CYS 12 1HB CYS 12 0.594 4.506 -2.607 78 H ILE 13 H ILE 13 0.570 0.840 -3.215 79 HA ILE 13 HA ILE 13 1.358 1.396 -6.026 80 HB ILE 13 HB ILE 13 -0.251 -0.997 -5.204 81 1HG1 ILE 13 2HG1 ILE 13 2.658 -0.468 -4.575 82 2HG1 ILE 13 1HG1 ILE 13 1.401 -1.079 -3.498 83 1HG2 ILE 13 3HG2 ILE 13 0.537 -0.341 -7.593 84 2HG2 ILE 13 2HG2 ILE 13 2.132 -0.852 -7.045 85 3HG2 ILE 13 1HG2 ILE 13 0.796 -2.003 -7.062 86 1HD1 ILE 13 3HD1 ILE 13 1.261 -3.046 -5.228 87 2HD1 ILE 13 2HD1 ILE 13 2.878 -2.513 -5.685 88 3HD1 ILE 13 1HD1 ILE 13 2.558 -3.036 -4.032 89 HA PRO 14 HA PRO 14 -2.732 3.119 -6.463 90 1HB PRO 14 2HB PRO 14 -2.321 4.005 -9.030 91 2HB PRO 14 1HB PRO 14 -1.737 4.860 -7.593 92 1HG PRO 14 2HG PRO 14 -0.198 3.248 -9.570 93 2HG PRO 14 1HG PRO 14 0.355 4.567 -8.525 94 1HD PRO 14 2HD PRO 14 0.770 1.794 -8.079 95 2HD PRO 14 1HD PRO 14 1.057 3.102 -6.911 96 H ILE 15 H ILE 15 -2.378 0.225 -6.935 97 HA ILE 15 HA ILE 15 -4.545 -0.124 -8.866 98 HB ILE 15 HB ILE 15 -2.810 -2.072 -9.795 99 1HG1 ILE 15 2HG1 ILE 15 -1.263 0.529 -9.651 100 2HG1 ILE 15 1HG1 ILE 15 -0.982 -0.817 -8.548 101 1HG2 ILE 15 3HG2 ILE 15 -3.614 0.648 -10.812 102 2HG2 ILE 15 2HG2 ILE 15 -2.585 -0.412 -11.775 103 3HG2 ILE 15 1HG2 ILE 15 -4.206 -0.936 -11.315 104 1HD1 ILE 15 3HD1 ILE 15 -0.898 -2.149 -10.892 105 2HD1 ILE 15 2HD1 ILE 15 -0.333 -0.570 -11.438 106 3HD1 ILE 15 1HD1 ILE 15 0.532 -1.422 -10.160 107 NH1 ARG 16 NH1 ARG 16 -3.508 -8.927 -6.817 108 NH2 ARG 16 NH2 ARG 16 -2.487 -9.608 -8.730 109 H ARG 16 H ARG 16 -2.106 -2.527 -7.926 110 HA ARG 16 HA ARG 16 -3.867 -3.553 -5.792 111 1HB ARG 16 2HB ARG 16 -3.744 -5.873 -6.842 112 2HB ARG 16 1HB ARG 16 -4.803 -4.730 -7.667 113 1HG ARG 16 2HG ARG 16 -3.398 -4.519 -9.484 114 2HG ARG 16 1HG ARG 16 -1.946 -4.823 -8.530 115 1HD ARG 16 2HD ARG 16 -4.013 -6.916 -9.275 116 2HD ARG 16 1HD ARG 16 -2.448 -6.710 -10.061 117 HE ARG 16 HE ARG 16 -1.611 -7.078 -7.546 118 1HH1 ARG 16 2HH1 ARG 16 -3.736 -8.200 -6.168 119 2HH1 ARG 16 1HH1 ARG 16 -3.838 -9.859 -6.657 120 1HH2 ARG 16 1HH2 ARG 16 -1.935 -9.399 -9.540 121 2HH2 ARG 16 2HH2 ARG 16 -2.814 -10.543 -8.578 122 H CYS 17 H CYS 17 -2.717 -5.592 -4.821 123 HA CYS 17 HA CYS 17 0.185 -4.940 -4.687 124 1HB CYS 17 2HB CYS 17 -1.544 -5.173 -2.639 125 2HB CYS 17 1HB CYS 17 -1.055 -6.861 -2.778 126 HA PRO 18 HA PRO 18 0.517 -8.759 -7.019 127 1HB PRO 18 2HB PRO 18 3.096 -8.261 -7.826 128 2HB PRO 18 1HB PRO 18 1.672 -7.574 -8.628 129 1HG PRO 18 2HG PRO 18 3.636 -6.240 -6.825 130 2HG PRO 18 1HG PRO 18 2.611 -5.534 -8.087 131 1HD PRO 18 2HD PRO 18 2.128 -5.436 -5.290 132 2HD PRO 18 1HD PRO 18 0.979 -4.997 -6.572 133 H VAL 19 H VAL 19 1.264 -10.721 -6.241 134 HA VAL 19 HA VAL 19 2.631 -10.859 -3.712 135 HB VAL 19 HB VAL 19 2.712 -13.302 -4.152 136 1HG1 VAL 19 2HG1 VAL 19 0.606 -12.073 -3.392 137 2HG1 VAL 19 1HG1 VAL 19 0.052 -12.185 -5.062 138 3HG1 VAL 19 3HG1 VAL 19 0.349 -13.653 -4.131 139 1HG2 VAL 19 2HG2 VAL 19 1.766 -12.423 -6.895 140 2HG2 VAL 19 1HG2 VAL 19 3.213 -13.351 -6.507 141 3HG2 VAL 19 3HG2 VAL 19 1.619 -14.080 -6.310 142 HA PRO 20 HA PRO 20 3.803 -12.663 -2.899 143 1HB PRO 20 2HB PRO 20 6.075 -12.574 -1.359 144 2HB PRO 20 1HB PRO 20 5.737 -13.852 -2.538 145 1HG PRO 20 2HG PRO 20 7.665 -11.588 -2.726 146 2HG PRO 20 1HG PRO 20 7.702 -13.162 -3.538 147 1HD PRO 20 2HD PRO 20 6.889 -10.700 -4.698 148 2HD PRO 20 1HD PRO 20 6.667 -12.317 -5.397 149 H MET 21 H MET 21 4.625 -9.508 -3.504 150 HA MET 21 HA MET 21 4.918 -8.363 -0.906 151 1HB MET 21 2HB MET 21 5.242 -7.239 -3.198 152 2HB MET 21 1HB MET 21 3.490 -7.035 -3.216 153 1HG MET 21 2HG MET 21 3.958 -5.086 -2.141 154 2HG MET 21 1HG MET 21 4.072 -6.121 -0.719 155 1HE MET 21 3HE MET 21 6.144 -5.146 -3.890 156 2HE MET 21 2HE MET 21 5.710 -3.678 -3.017 157 3HE MET 21 1HE MET 21 7.402 -4.151 -3.145 158 NH1 ARG 22 NH2 ARG 22 3.403 -7.468 4.565 159 NH2 ARG 22 NH1 ARG 22 2.861 -8.421 6.555 160 H ARG 22 H ARG 22 3.380 -7.772 0.620 161 HA ARG 22 HA ARG 22 0.565 -8.572 0.008 162 1HB ARG 22 2HB ARG 22 0.953 -9.943 1.786 163 2HB ARG 22 1HB ARG 22 2.330 -8.993 2.339 164 1HG ARG 22 2HG ARG 22 0.721 -7.269 3.203 165 2HG ARG 22 1HG ARG 22 -0.603 -8.352 2.770 166 1HD ARG 22 2HD ARG 22 0.214 -8.465 5.199 167 2HD ARG 22 1HD ARG 22 0.098 -10.001 4.338 168 HE ARG 22 HE ARG 22 2.486 -10.126 4.310 169 1HH1 ARG 22 1HH2 ARG 22 3.333 -7.447 3.567 170 2HH1 ARG 22 2HH2 ARG 22 3.953 -6.777 5.040 171 1HH2 ARG 22 2HH1 ARG 22 2.378 -9.129 7.071 172 2HH2 ARG 22 1HH1 ARG 22 3.404 -7.735 7.039 173 H GLN 23 H GLN 23 -1.102 -7.150 0.672 174 HA GLN 23 HA GLN 23 -0.414 -4.343 0.664 175 1HB GLN 23 2HB GLN 23 -2.770 -5.905 0.335 176 2HB GLN 23 1HB GLN 23 -3.076 -4.776 1.656 177 1HG GLN 23 2HG GLN 23 -2.754 -2.901 0.309 178 2HG GLN 23 1HG GLN 23 -1.762 -3.780 -0.855 179 1HE2 GLN 23 2HE2 GLN 23 -5.846 -4.313 -1.055 180 2HE2 GLN 23 1HE2 GLN 23 -5.131 -4.008 0.453 181 H ILE 24 H ILE 24 -0.449 -2.882 2.400 182 HA ILE 24 HA ILE 24 -0.945 -4.007 5.113 183 HB ILE 24 HB ILE 24 1.129 -2.697 5.861 184 1HG1 ILE 24 2HG1 ILE 24 2.463 -3.030 3.313 185 2HG1 ILE 24 1HG1 ILE 24 1.082 -1.947 3.141 186 1HG2 ILE 24 2HG2 ILE 24 0.882 -5.297 4.583 187 2HG2 ILE 24 1HG2 ILE 24 2.507 -4.642 4.389 188 3HG2 ILE 24 3HG2 ILE 24 1.823 -4.837 6.002 189 1HD1 ILE 24 3HD1 ILE 24 2.788 -1.535 5.537 190 2HD1 ILE 24 2HD1 ILE 24 3.495 -1.092 3.983 191 3HD1 ILE 24 1HD1 ILE 24 1.984 -0.349 4.508 192 H GLY 25 H GLY 25 -2.598 -2.229 3.532 193 1HA GLY 25 2HA GLY 25 -3.745 -0.440 5.053 194 2HA GLY 25 1HA GLY 25 -2.194 0.388 4.901 195 H THR 26 H THR 26 -3.901 2.011 3.960 196 HA THR 26 HA THR 26 -4.031 1.545 1.014 197 HB THR 26 HB THR 26 -6.118 2.929 1.043 198 HG1 THR 26 HG1 THR 26 -6.843 3.699 2.873 199 1HG2 THR 26 2HG2 THR 26 -5.878 0.291 1.396 200 2HG2 THR 26 1HG2 THR 26 -6.627 0.687 2.943 201 3HG2 THR 26 3HG2 THR 26 -7.450 1.091 1.436 202 H CYS 27 H CYS 27 -4.039 3.630 -0.235 203 HA CYS 27 HA CYS 27 -2.637 5.814 1.248 204 1HB CYS 27 2HB CYS 27 -2.048 4.989 -1.602 205 2HB CYS 27 1HB CYS 27 -1.165 6.161 -0.629 206 H PHE 28 H PHE 28 -3.372 7.852 0.808 207 HA PHE 28 HA PHE 28 -4.843 9.509 0.048 208 1HB PHE 28 2HB PHE 28 -4.739 8.104 -2.619 209 2HB PHE 28 1HB PHE 28 -4.868 9.832 -2.295 210 HD1 PHE 28 HD1 PHE 28 -2.858 10.746 -0.712 211 HD2 PHE 28 HD2 PHE 28 -2.662 7.331 -3.308 212 HE1 PHE 28 HE1 PHE 28 -0.387 10.943 -0.784 213 HE2 PHE 28 HE2 PHE 28 -0.191 7.527 -3.380 214 HZ PHE 28 HZ PHE 28 0.947 9.333 -2.117 215 H GLY 29 H GLY 29 -6.179 7.362 1.283 216 1HA GLY 29 2HA GLY 29 -8.555 7.009 1.495 217 2HA GLY 29 1HA GLY 29 -8.744 7.481 -0.197 218 NH1 ARG 30 NH1 ARG 30 -12.388 -0.863 0.224 219 NH2 ARG 30 NH2 ARG 30 -14.278 0.368 0.531 220 H ARG 30 H ARG 30 -9.581 5.684 -1.210 221 HA ARG 30 HA ARG 30 -8.257 3.084 -0.614 222 1HB ARG 30 2HB ARG 30 -10.974 3.529 -1.859 223 2HB ARG 30 1HB ARG 30 -10.287 1.993 -1.331 224 1HG ARG 30 2HG ARG 30 -10.057 3.666 0.905 225 2HG ARG 30 1HG ARG 30 -11.652 4.027 0.241 226 1HD ARG 30 2HD ARG 30 -10.573 1.305 1.024 227 2HD ARG 30 1HD ARG 30 -11.902 2.182 1.783 228 HE ARG 30 HE ARG 30 -12.481 1.785 -1.003 229 1HH1 ARG 30 2HH1 ARG 30 -11.416 -0.913 -0.018 230 2HH1 ARG 30 1HH1 ARG 30 -12.882 -1.698 0.475 231 1HH2 ARG 30 1HH2 ARG 30 -14.746 1.254 0.522 232 2HH2 ARG 30 2HH2 ARG 30 -14.783 -0.459 0.783 233 HA PRO 31 HA PRO 31 -8.223 3.712 -5.385 234 1HB PRO 31 2HB PRO 31 -6.590 5.833 -6.019 235 2HB PRO 31 1HB PRO 31 -8.357 5.947 -5.938 236 1HG PRO 31 2HG PRO 31 -6.319 6.940 -3.998 237 2HG PRO 31 1HG PRO 31 -7.948 7.552 -4.329 238 1HD PRO 31 2HD PRO 31 -7.225 5.961 -2.121 239 2HD PRO 31 1HD PRO 31 -8.881 6.249 -2.697 240 H VAL 32 H VAL 32 -5.502 4.818 -3.335 241 HA VAL 32 HA VAL 32 -3.757 2.866 -4.771 242 HB VAL 32 HB VAL 32 -3.010 5.207 -2.987 243 1HG1 VAL 32 1HG1 VAL 32 -1.379 3.274 -3.099 244 2HG1 VAL 32 3HG1 VAL 32 -1.270 3.556 -4.836 245 3HG1 VAL 32 2HG1 VAL 32 -0.742 4.801 -3.709 246 1HG2 VAL 32 1HG2 VAL 32 -4.093 5.481 -5.410 247 2HG2 VAL 32 3HG2 VAL 32 -2.748 6.496 -4.893 248 3HG2 VAL 32 2HG2 VAL 32 -2.450 5.096 -5.921 249 H LYS 33 H LYS 33 -2.465 1.420 -3.425 250 HA LYS 33 HA LYS 33 -3.531 1.180 -0.642 251 1HB LYS 33 2HB LYS 33 -2.939 -0.973 -2.677 252 2HB LYS 33 1HB LYS 33 -3.130 -1.317 -0.958 253 1HG LYS 33 2HG LYS 33 -5.382 -1.022 -1.025 254 2HG LYS 33 1HG LYS 33 -5.255 0.386 -2.079 255 1HD LYS 33 2HD LYS 33 -4.438 -1.765 -3.677 256 2HD LYS 33 1HD LYS 33 -5.820 -2.382 -2.771 257 1HE LYS 33 2HE LYS 33 -6.912 -1.378 -4.558 258 2HE LYS 33 1HE LYS 33 -6.876 -0.037 -3.415 259 1HZ LYS 33 1HZ LYS 33 -4.519 0.255 -4.626 260 2HZ LYS 33 3HZ LYS 33 -5.429 -0.396 -5.901 261 3HZ LYS 33 2HZ LYS 33 -5.941 1.034 -5.136 262 H CYS 34 H CYS 34 -2.038 0.235 0.905 263 HA CYS 34 HA CYS 34 0.764 0.966 0.313 264 1HB CYS 34 2HB CYS 34 -0.556 0.008 2.877 265 2HB CYS 34 1HB CYS 34 1.116 0.548 2.738 266 H CYS 35 H CYS 35 2.441 -0.600 0.281 267 HA CYS 35 HA CYS 35 1.599 -3.429 0.670 268 1HB CYS 35 2HB CYS 35 2.793 -2.199 -1.802 269 2HB CYS 35 1HB CYS 35 3.053 -3.901 -1.429 270 NH1 ARG 36 NH2 ARG 36 5.680 -1.668 7.833 271 NH2 ARG 36 NH1 ARG 36 4.847 -3.765 8.105 272 H ARG 36 H ARG 36 3.177 -4.701 1.583 273 HA ARG 36 HA ARG 36 5.975 -3.766 1.603 274 1HB ARG 36 2HB ARG 36 4.372 -3.013 3.703 275 2HB ARG 36 1HB ARG 36 5.043 -4.535 4.288 276 1HG ARG 36 2HG ARG 36 7.301 -3.760 3.928 277 2HG ARG 36 1HG ARG 36 6.723 -2.307 3.110 278 1HD ARG 36 2HD ARG 36 7.353 -1.795 5.432 279 2HD ARG 36 1HD ARG 36 5.619 -1.576 5.197 280 HE ARG 36 HE ARG 36 6.413 -4.228 6.195 281 1HH1 ARG 36 1HH2 ARG 36 6.224 -1.012 7.308 282 2HH1 ARG 36 2HH2 ARG 36 5.225 -1.374 8.675 283 1HH2 ARG 36 2HH1 ARG 36 4.757 -4.711 7.785 284 2HH2 ARG 36 1HH1 ARG 36 4.394 -3.481 8.950 285 H SER 37 H SER 37 7.410 -5.473 2.524 286 HA SER 37 HA SER 37 6.436 -8.122 1.730 287 1HB SER 37 2HB SER 37 9.024 -8.179 2.990 288 2HB SER 37 1HB SER 37 8.620 -8.453 1.297 289 HG SER 37 HG SER 37 9.634 -6.622 1.029 290 CH2 TRP 38 CH2 TRP 38 10.486 -3.317 5.027 291 H TRP 38 HN TRP 38 7.262 -6.400 4.698 292 HA TRP 38 HA TRP 38 6.305 -8.777 6.240 293 1HB TRP 38 2HB TRP 38 7.794 -8.142 8.043 294 2HB TRP 38 1HB TRP 38 8.746 -8.229 6.562 295 HD1 TRP 38 HD1 TRP 38 7.564 -5.845 9.222 296 HE1 TRP 38 HE1 TRP 38 8.581 -3.514 8.806 297 HE3 TRP 38 HE3 TRP 38 9.565 -6.570 4.582 298 HZ2 TRP 38 HZ2 TRP 38 10.049 -2.138 6.774 299 HZ3 TRP 38 HZ3 TRP 38 10.766 -4.735 3.431 300 HH2 TRP 38 HH2 TRP 38 11.010 -2.522 4.519 Start of MODEL 16 Raw file had 300 H/Q atoms Start of MODEL 16 1 1H ALA 1 1H ALA 1 8.023 10.741 -4.411 2 2H ALA 1 3H ALA 1 9.157 10.614 -5.665 3 3H ALA 1 2H ALA 1 7.521 10.263 -5.960 4 HA ALA 1 HA ALA 1 8.307 8.157 -5.750 5 1HB ALA 1 1HB ALA 1 10.360 9.498 -4.038 6 2HB ALA 1 3HB ALA 1 10.056 7.782 -3.773 7 3HB ALA 1 2HB ALA 1 10.579 8.349 -5.359 8 HA PRO 2 HA PRO 2 5.590 7.212 -2.451 9 1HB PRO 2 2HB PRO 2 6.039 4.503 -2.292 10 2HB PRO 2 1HB PRO 2 5.104 5.270 -3.587 11 1HG PRO 2 2HG PRO 2 7.856 4.136 -3.686 12 2HG PRO 2 1HG PRO 2 6.683 4.352 -4.996 13 1HD PRO 2 2HD PRO 2 8.921 6.013 -4.463 14 2HD PRO 2 1HD PRO 2 7.589 6.371 -5.582 15 H LEU 3 H LEU 3 5.823 7.459 -0.264 16 HA LEU 3 HA LEU 3 8.442 6.791 0.962 17 1HB LEU 3 2HB LEU 3 6.536 8.890 1.328 18 2HB LEU 3 1HB LEU 3 6.614 7.971 2.830 19 HG LEU 3 HG LEU 3 9.082 8.190 2.827 20 1HD1 LEU 3 3HD1 LEU 3 8.650 8.887 0.118 21 2HD1 LEU 3 2HD1 LEU 3 9.272 10.337 0.903 22 3HD1 LEU 3 1HD1 LEU 3 10.192 8.833 0.972 23 1HD2 LEU 3 3HD2 LEU 3 7.253 10.558 2.807 24 2HD2 LEU 3 2HD2 LEU 3 8.193 9.882 4.137 25 3HD2 LEU 3 1HD2 LEU 3 8.987 10.860 2.903 26 H SER 4 H SER 4 8.299 5.811 3.220 27 HA SER 4 HA SER 4 6.942 3.314 3.151 28 1HB SER 4 2HB SER 4 7.482 4.268 5.851 29 2HB SER 4 1HB SER 4 8.213 2.923 4.976 30 HG SER 4 HG SER 4 9.790 4.467 5.334 31 H CYS 5 H CYS 5 4.767 3.029 3.295 32 HA CYS 5 HA CYS 5 3.250 4.811 5.157 33 1HB CYS 5 2HB CYS 5 1.423 4.896 3.579 34 2HB CYS 5 1HB CYS 5 2.892 5.333 2.705 35 H GLY 6 H GLY 6 1.207 3.763 5.939 36 1HA GLY 6 2HA GLY 6 -0.099 1.821 6.463 37 2HA GLY 6 1HA GLY 6 1.127 0.817 5.686 38 NH1 ARG 7 NH1 ARG 7 3.869 1.138 12.839 39 NH2 ARG 7 NH2 ARG 7 3.357 0.105 14.799 40 H ARG 7 H ARG 7 0.379 -0.134 8.057 41 HA ARG 7 HA ARG 7 1.888 1.010 10.273 42 1HB ARG 7 2HB ARG 7 -0.185 -0.887 9.985 43 2HB ARG 7 1HB ARG 7 1.178 -1.764 10.684 44 1HG ARG 7 2HG ARG 7 0.815 0.880 11.885 45 2HG ARG 7 1HG ARG 7 -0.602 -0.153 12.084 46 1HD ARG 7 2HD ARG 7 0.886 -0.545 13.959 47 2HD ARG 7 1HD ARG 7 0.916 -1.970 12.922 48 HE ARG 7 HE ARG 7 3.149 -1.382 12.233 49 1HH1 ARG 7 2HH1 ARG 7 3.819 1.173 11.838 50 2HH1 ARG 7 1HH1 ARG 7 4.358 1.856 13.339 51 1HH2 ARG 7 1HH2 ARG 7 2.917 -0.647 15.294 52 2HH2 ARG 7 2HH2 ARG 7 3.843 0.817 15.308 53 H ASN 8 H ASN 8 2.314 -1.735 8.053 54 HA ASN 8 HA ASN 8 4.753 -2.634 9.353 55 1HB ASN 8 2HB ASN 8 3.388 -3.291 6.753 56 2HB ASN 8 1HB ASN 8 5.010 -3.890 7.092 57 1HD2 ASN 8 2HD2 ASN 8 1.881 -5.286 9.374 58 2HD2 ASN 8 1HD2 ASN 8 1.720 -3.794 8.582 59 H GLY 9 H GLY 9 3.991 -0.289 6.871 60 1HA GLY 9 2HA GLY 9 5.549 1.449 6.261 61 2HA GLY 9 1HA GLY 9 6.873 0.405 6.780 62 H GLY 10 H GLY 10 4.228 0.370 4.369 63 1HA GLY 10 2HA GLY 10 6.116 -0.983 2.493 64 2HA GLY 10 1HA GLY 10 4.356 -1.047 2.363 65 H VAL 11 H VAL 11 4.461 -0.188 0.187 66 HA VAL 11 HA VAL 11 5.017 2.750 0.173 67 HB VAL 11 HB VAL 11 5.399 2.056 -2.441 68 1HG1 VAL 11 3HG1 VAL 11 6.838 3.325 -0.623 69 2HG1 VAL 11 2HG1 VAL 11 7.713 1.798 -0.547 70 3HG1 VAL 11 1HG1 VAL 11 7.612 2.680 -2.071 71 1HG2 VAL 11 1HG2 VAL 11 5.194 -0.375 -1.778 72 2HG2 VAL 11 3HG2 VAL 11 6.724 0.032 -2.555 73 3HG2 VAL 11 2HG2 VAL 11 6.652 -0.172 -0.805 74 H CYS 12 H CYS 12 3.566 3.983 -1.112 75 HA CYS 12 HA CYS 12 0.902 2.845 -1.319 76 1HB CYS 12 2HB CYS 12 2.061 5.514 -2.170 77 2HB CYS 12 1HB CYS 12 0.353 5.103 -2.309 78 H ILE 13 H ILE 13 1.042 1.169 -2.886 79 HA ILE 13 HA ILE 13 1.846 1.997 -5.630 80 HB ILE 13 HB ILE 13 1.122 -0.818 -4.873 81 1HG1 ILE 13 2HG1 ILE 13 3.703 0.637 -4.224 82 2HG1 ILE 13 1HG1 ILE 13 2.634 -0.193 -3.096 83 1HG2 ILE 13 2HG2 ILE 13 2.452 0.611 -7.053 84 2HG2 ILE 13 1HG2 ILE 13 3.402 -0.751 -6.466 85 3HG2 ILE 13 3HG2 ILE 13 1.755 -1.008 -7.038 86 1HD1 ILE 13 1HD1 ILE 13 3.344 -2.042 -5.154 87 2HD1 ILE 13 3HD1 ILE 13 4.823 -1.283 -4.567 88 3HD1 ILE 13 2HD1 ILE 13 3.750 -2.110 -3.439 89 HA PRO 14 HA PRO 14 -2.512 2.203 -6.459 90 1HB PRO 14 2HB PRO 14 -2.213 3.006 -9.071 91 2HB PRO 14 1HB PRO 14 -2.057 4.102 -7.686 92 1HG PRO 14 2HG PRO 14 0.079 2.958 -9.423 93 2HG PRO 14 1HG PRO 14 0.083 4.459 -8.482 94 1HD PRO 14 2HD PRO 14 1.355 2.034 -7.750 95 2HD PRO 14 1HD PRO 14 1.076 3.432 -6.688 96 H ILE 15 H ILE 15 -3.932 1.297 -8.327 97 HA ILE 15 HA ILE 15 -4.688 -0.617 -9.435 98 HB ILE 15 HB ILE 15 -1.824 -0.943 -10.359 99 1HG1 ILE 15 2HG1 ILE 15 -3.908 1.016 -11.379 100 2HG1 ILE 15 1HG1 ILE 15 -2.434 1.449 -10.516 101 1HG2 ILE 15 3HG2 ILE 15 -3.809 -2.536 -10.954 102 2HG2 ILE 15 2HG2 ILE 15 -4.348 -1.210 -11.984 103 3HG2 ILE 15 1HG2 ILE 15 -2.774 -1.955 -12.258 104 1HD1 ILE 15 2HD1 ILE 15 -1.978 -0.307 -12.832 105 2HD1 ILE 15 1HD1 ILE 15 -2.646 1.269 -13.251 106 3HD1 ILE 15 3HD1 ILE 15 -1.134 1.164 -12.353 107 NH1 ARG 16 NH2 ARG 16 1.673 -5.222 -9.897 108 NH2 ARG 16 NH1 ARG 16 1.842 -7.337 -10.710 109 H ARG 16 H ARG 16 -1.998 -2.602 -9.679 110 HA ARG 16 HA ARG 16 -2.677 -3.915 -7.083 111 1HB ARG 16 2HB ARG 16 -1.973 -6.056 -8.296 112 2HB ARG 16 1HB ARG 16 -3.503 -5.344 -8.807 113 1HG ARG 16 2HG ARG 16 -2.725 -4.888 -10.885 114 2HG ARG 16 1HG ARG 16 -1.190 -4.277 -10.266 115 1HD ARG 16 2HD ARG 16 -1.922 -7.206 -10.552 116 2HD ARG 16 1HD ARG 16 -0.854 -6.309 -11.630 117 HE ARG 16 HE ARG 16 -0.229 -7.022 -8.803 118 1HH1 ARG 16 1HH2 ARG 16 1.137 -4.510 -9.438 119 2HH1 ARG 16 2HH2 ARG 16 2.606 -5.025 -10.201 120 1HH2 ARG 16 2HH1 ARG 16 1.435 -8.240 -10.871 121 2HH2 ARG 16 1HH1 ARG 16 2.775 -7.151 -11.020 122 H CYS 17 H CYS 17 -0.882 -5.014 -6.037 123 HA CYS 17 HA CYS 17 1.718 -3.737 -6.718 124 1HB CYS 17 2HB CYS 17 1.308 -5.325 -4.217 125 2HB CYS 17 1HB CYS 17 2.261 -3.863 -4.472 126 HA PRO 18 HA PRO 18 3.446 -7.576 -7.948 127 1HB PRO 18 2HB PRO 18 6.061 -7.164 -7.202 128 2HB PRO 18 1HB PRO 18 5.308 -6.383 -8.605 129 1HG PRO 18 2HG PRO 18 5.997 -5.212 -5.951 130 2HG PRO 18 1HG PRO 18 5.841 -4.412 -7.523 131 1HD PRO 18 2HD PRO 18 3.914 -4.384 -5.448 132 2HD PRO 18 1HD PRO 18 3.650 -3.868 -7.127 133 H VAL 19 H VAL 19 4.714 -9.486 -7.069 134 HA VAL 19 HA VAL 19 3.718 -10.350 -4.549 135 HB VAL 19 HB VAL 19 5.643 -11.333 -6.572 136 1HG1 VAL 19 3HG1 VAL 19 5.765 -12.298 -3.700 137 2HG1 VAL 19 2HG1 VAL 19 6.531 -13.097 -5.072 138 3HG1 VAL 19 1HG1 VAL 19 7.063 -11.490 -4.580 139 1HG2 VAL 19 2HG2 VAL 19 3.092 -12.002 -5.472 140 2HG2 VAL 19 1HG2 VAL 19 3.916 -12.745 -6.841 141 3HG2 VAL 19 3HG2 VAL 19 4.171 -13.371 -5.212 142 HA PRO 20 HA PRO 20 4.219 -11.640 -2.971 143 1HB PRO 20 2HB PRO 20 3.952 -11.285 -0.261 144 2HB PRO 20 1HB PRO 20 5.243 -12.246 -1.003 145 1HG PRO 20 2HG PRO 20 5.399 -9.545 0.244 146 2HG PRO 20 1HG PRO 20 6.671 -10.760 0.039 147 1HD PRO 20 2HD PRO 20 6.298 -8.438 -1.554 148 2HD PRO 20 1HD PRO 20 7.389 -9.793 -1.908 149 H MET 21 H MET 21 3.957 -8.280 -2.718 150 HA MET 21 HA MET 21 2.116 -6.847 -2.675 151 1HB MET 21 2HB MET 21 1.283 -8.653 -4.301 152 2HB MET 21 1HB MET 21 0.381 -9.308 -2.933 153 1HG MET 21 2HG MET 21 -0.280 -6.675 -2.746 154 2HG MET 21 1HG MET 21 -0.089 -6.837 -4.492 155 1HE MET 21 3HE MET 21 -0.996 -8.609 -5.858 156 2HE MET 21 2HE MET 21 -0.950 -10.056 -4.853 157 3HE MET 21 1HE MET 21 -2.474 -9.536 -5.567 158 NH1 ARG 22 NH2 ARG 22 5.159 -10.500 3.537 159 NH2 ARG 22 NH1 ARG 22 5.721 -9.861 5.644 160 H ARG 22 H ARG 22 3.053 -7.221 -0.219 161 HA ARG 22 HA ARG 22 0.897 -8.245 1.525 162 1HB ARG 22 2HB ARG 22 3.487 -8.480 1.908 163 2HB ARG 22 1HB ARG 22 3.359 -6.834 2.528 164 1HG ARG 22 2HG ARG 22 1.370 -7.769 3.930 165 2HG ARG 22 1HG ARG 22 2.077 -9.347 3.580 166 1HD ARG 22 2HD ARG 22 3.299 -7.041 5.093 167 2HD ARG 22 1HD ARG 22 3.089 -8.710 5.621 168 HE ARG 22 HE ARG 22 5.188 -7.737 3.758 169 1HH1 ARG 22 1HH2 ARG 22 4.745 -10.289 2.650 170 2HH1 ARG 22 2HH2 ARG 22 5.556 -11.404 3.701 171 1HH2 ARG 22 2HH1 ARG 22 5.738 -9.163 6.363 172 2HH2 ARG 22 1HH1 ARG 22 6.125 -10.760 5.815 173 H GLN 23 H GLN 23 -0.725 -6.663 1.004 174 HA GLN 23 HA GLN 23 -0.204 -3.833 1.261 175 1HB GLN 23 2HB GLN 23 -2.656 -3.584 1.132 176 2HB GLN 23 1HB GLN 23 -2.067 -4.680 -0.116 177 1HG GLN 23 2HG GLN 23 -2.529 -6.506 1.768 178 2HG GLN 23 1HG GLN 23 -3.663 -5.282 2.338 179 1HE2 GLN 23 2HE2 GLN 23 -4.749 -7.549 -0.753 180 2HE2 GLN 23 1HE2 GLN 23 -3.489 -7.938 0.315 181 H ILE 24 H ILE 24 -0.171 -2.625 3.077 182 HA ILE 24 HA ILE 24 -1.377 -3.765 5.561 183 HB ILE 24 HB ILE 24 0.539 -2.849 6.834 184 1HG1 ILE 24 2HG1 ILE 24 0.976 -1.366 4.508 185 2HG1 ILE 24 1HG1 ILE 24 2.052 -1.447 5.901 186 1HG2 ILE 24 2HG2 ILE 24 1.245 -4.728 4.560 187 2HG2 ILE 24 1HG2 ILE 24 2.263 -4.466 5.974 188 3HG2 ILE 24 3HG2 ILE 24 0.662 -5.179 6.161 189 1HD1 ILE 24 3HD1 ILE 24 2.134 -3.397 3.583 190 2HD1 ILE 24 2HD1 ILE 24 3.186 -1.990 3.728 191 3HD1 ILE 24 1HD1 ILE 24 3.285 -3.290 4.914 192 H GLY 25 H GLY 25 -2.569 -1.907 3.753 193 1HA GLY 25 2HA GLY 25 -3.819 -0.024 5.181 194 2HA GLY 25 1HA GLY 25 -2.244 0.755 4.997 195 H THR 26 H THR 26 -4.079 2.223 3.835 196 HA THR 26 HA THR 26 -3.837 1.539 0.946 197 HB THR 26 HB THR 26 -6.143 2.559 0.671 198 HG1 THR 26 HG1 THR 26 -6.175 3.570 2.735 199 1HG2 THR 26 3HG2 THR 26 -5.436 0.021 0.989 200 2HG2 THR 26 2HG2 THR 26 -6.360 0.186 2.481 201 3HG2 THR 26 1HG2 THR 26 -7.136 0.480 0.924 202 H CYS 27 H CYS 27 -3.998 3.473 -0.463 203 HA CYS 27 HA CYS 27 -3.302 5.996 0.977 204 1HB CYS 27 2HB CYS 27 -2.008 4.979 -1.569 205 2HB CYS 27 1HB CYS 27 -1.618 6.477 -0.729 206 H PHE 28 H PHE 28 -4.209 7.838 0.116 207 HA PHE 28 HA PHE 28 -5.734 9.124 -1.100 208 1HB PHE 28 2HB PHE 28 -4.962 7.320 -3.405 209 2HB PHE 28 1HB PHE 28 -5.574 8.972 -3.497 210 HD1 PHE 28 HD2 PHE 28 -4.184 10.778 -2.172 211 HD2 PHE 28 HD1 PHE 28 -2.647 6.965 -3.418 212 HE1 PHE 28 HE2 PHE 28 -1.870 11.648 -1.982 213 HE2 PHE 28 HE1 PHE 28 -0.334 7.835 -3.228 214 HZ PHE 28 HZ PHE 28 0.055 10.177 -2.509 215 H GLY 29 H GLY 29 -6.820 6.836 0.294 216 1HA GLY 29 2HA GLY 29 -9.140 6.196 0.380 217 2HA GLY 29 1HA GLY 29 -9.259 6.496 -1.354 218 NH1 ARG 30 NH2 ARG 30 -9.035 1.743 2.032 219 NH2 ARG 30 NH1 ARG 30 -10.075 -0.220 2.528 220 H ARG 30 H ARG 30 -9.829 4.549 -2.219 221 HA ARG 30 HA ARG 30 -8.420 2.121 -1.256 222 1HB ARG 30 2HB ARG 30 -10.836 2.265 -3.057 223 2HB ARG 30 1HB ARG 30 -10.237 0.861 -2.176 224 1HG ARG 30 2HG ARG 30 -10.668 3.103 -0.378 225 2HG ARG 30 1HG ARG 30 -12.139 2.718 -1.271 226 1HD ARG 30 2HD ARG 30 -11.991 1.409 0.822 227 2HD ARG 30 1HD ARG 30 -11.945 0.360 -0.596 228 HE ARG 30 HE ARG 30 -9.506 0.125 -0.241 229 1HH1 ARG 30 1HH2 ARG 30 -8.783 2.447 1.363 230 2HH1 ARG 30 2HH2 ARG 30 -8.750 1.842 2.988 231 1HH2 ARG 30 2HH1 ARG 30 -10.615 -1.013 2.236 232 2HH2 ARG 30 1HH1 ARG 30 -9.801 -0.131 3.487 233 HA PRO 31 HA PRO 31 -7.631 2.323 -6.009 234 1HB PRO 31 2HB PRO 31 -6.293 4.625 -6.698 235 2HB PRO 31 1HB PRO 31 -8.043 4.411 -6.875 236 1HG PRO 31 2HG PRO 31 -6.539 5.976 -4.827 237 2HG PRO 31 1HG PRO 31 -8.172 6.236 -5.463 238 1HD PRO 31 2HD PRO 31 -7.560 5.063 -2.982 239 2HD PRO 31 1HD PRO 31 -9.126 4.967 -3.814 240 H VAL 32 H VAL 32 -5.436 4.096 -3.785 241 HA VAL 32 HA VAL 32 -3.211 2.399 -4.815 242 HB VAL 32 HB VAL 32 -2.972 4.781 -2.971 243 1HG1 VAL 32 3HG1 VAL 32 -1.059 3.115 -3.381 244 2HG1 VAL 32 2HG1 VAL 32 -1.030 3.732 -5.033 245 3HG1 VAL 32 1HG1 VAL 32 -0.703 4.815 -3.682 246 1HG2 VAL 32 2HG2 VAL 32 -3.817 4.709 -5.743 247 2HG2 VAL 32 1HG2 VAL 32 -3.658 6.099 -4.670 248 3HG2 VAL 32 3HG2 VAL 32 -2.266 5.534 -5.593 249 H LYS 33 H LYS 33 -1.978 1.137 -3.320 250 HA LYS 33 HA LYS 33 -3.145 0.958 -0.575 251 1HB LYS 33 2HB LYS 33 -2.400 -1.333 -2.410 252 2HB LYS 33 1HB LYS 33 -2.820 -1.516 -0.707 253 1HG LYS 33 2HG LYS 33 -5.042 -1.157 -1.077 254 2HG LYS 33 1HG LYS 33 -4.742 0.058 -2.318 255 1HD LYS 33 2HD LYS 33 -3.820 -2.520 -3.233 256 2HD LYS 33 1HD LYS 33 -5.503 -2.633 -2.716 257 1HE LYS 33 2HE LYS 33 -5.605 -1.977 -5.002 258 2HE LYS 33 1HE LYS 33 -5.905 -0.499 -4.086 259 1HZ LYS 33 1HZ LYS 33 -3.153 -0.727 -4.382 260 2HZ LYS 33 3HZ LYS 33 -3.825 -1.057 -5.906 261 3HZ LYS 33 2HZ LYS 33 -4.188 0.404 -5.117 262 H CYS 34 H CYS 34 -1.658 0.125 1.036 263 HA CYS 34 HA CYS 34 1.141 0.870 0.444 264 1HB CYS 34 2HB CYS 34 -0.369 0.199 2.977 265 2HB CYS 34 1HB CYS 34 1.383 0.387 2.956 266 H CYS 35 H CYS 35 1.543 -1.028 -0.957 267 HA CYS 35 HA CYS 35 1.456 -3.656 0.394 268 1HB CYS 35 2HB CYS 35 2.305 -2.888 -2.412 269 2HB CYS 35 1HB CYS 35 2.174 -4.538 -1.806 270 NH1 ARG 36 NH1 ARG 36 7.726 -4.156 7.267 271 NH2 ARG 36 NH2 ARG 36 7.786 -6.286 6.475 272 H ARG 36 H ARG 36 3.276 -4.793 1.015 273 HA ARG 36 HA ARG 36 5.862 -3.304 0.848 274 1HB ARG 36 2HB ARG 36 4.507 -4.584 3.033 275 2HB ARG 36 1HB ARG 36 6.011 -5.451 2.721 276 1HG ARG 36 2HG ARG 36 6.759 -2.789 2.496 277 2HG ARG 36 1HG ARG 36 5.610 -2.774 3.834 278 1HD ARG 36 2HD ARG 36 7.938 -4.704 3.624 279 2HD ARG 36 1HD ARG 36 7.982 -3.203 4.547 280 HE ARG 36 HE ARG 36 5.722 -4.860 5.297 281 1HH1 ARG 36 2HH1 ARG 36 7.432 -3.203 7.170 282 2HH1 ARG 36 1HH1 ARG 36 8.270 -4.431 8.060 283 1HH2 ARG 36 1HH2 ARG 36 7.539 -6.956 5.771 284 2HH2 ARG 36 2HH2 ARG 36 8.333 -6.570 7.262 285 H SER 37 H SER 37 7.759 -4.561 0.317 286 HA SER 37 HA SER 37 7.129 -6.851 -1.435 287 1HB SER 37 2HB SER 37 9.948 -6.241 -1.198 288 2HB SER 37 1HB SER 37 8.902 -6.132 -2.613 289 HG SER 37 HG SER 37 9.378 -4.064 -2.261 290 CH2 TRP 38 CH2 TRP 38 10.511 -2.580 2.640 291 H TRP 38 HN TRP 38 8.001 -6.407 1.804 292 HA TRP 38 HA TRP 38 8.720 -9.264 2.016 293 1HB TRP 38 2HB TRP 38 10.717 -8.843 3.316 294 2HB TRP 38 1HB TRP 38 10.871 -7.951 1.804 295 HD1 TRP 38 HD1 TRP 38 10.700 -7.501 5.517 296 HE1 TRP 38 HE1 TRP 38 10.865 -4.997 6.104 297 HE3 TRP 38 HE3 TRP 38 10.183 -5.471 0.864 298 HZ2 TRP 38 HZ2 TRP 38 10.787 -2.464 4.773 299 HZ3 TRP 38 HZ3 TRP 38 10.231 -3.015 0.550 300 HH2 TRP 38 HH2 TRP 38 10.532 -1.509 2.497 Start of MODEL 17 Raw file had 300 H/Q atoms Start of MODEL 17 1 1H ALA 1 2H ALA 1 -8.665 11.348 4.565 2 2H ALA 1 1H ALA 1 -9.218 11.415 6.170 3 3H ALA 1 3H ALA 1 -9.107 12.838 5.254 4 HA ALA 1 HA ALA 1 -7.090 13.159 6.075 5 1HB ALA 1 1HB ALA 1 -7.988 10.946 7.568 6 2HB ALA 1 3HB ALA 1 -6.369 10.511 7.025 7 3HB ALA 1 2HB ALA 1 -6.620 11.991 7.951 8 HA PRO 2 HA PRO 2 -4.447 11.665 2.908 9 1HB PRO 2 2HB PRO 2 -2.019 12.377 3.995 10 2HB PRO 2 1HB PRO 2 -3.150 13.536 3.276 11 1HG PRO 2 2HG PRO 2 -2.538 13.049 6.152 12 2HG PRO 2 1HG PRO 2 -3.134 14.521 5.366 13 1HD PRO 2 2HD PRO 2 -4.696 12.685 6.852 14 2HD PRO 2 1HD PRO 2 -5.318 13.970 5.794 15 H LEU 3 H LEU 3 -4.870 9.361 3.273 16 HA LEU 3 HA LEU 3 -3.363 7.891 5.271 17 1HB LEU 3 2HB LEU 3 -4.861 6.892 2.832 18 2HB LEU 3 1HB LEU 3 -4.276 5.891 4.160 19 HG LEU 3 HG LEU 3 -6.204 8.195 4.519 20 1HD1 LEU 3 3HD1 LEU 3 -6.808 5.880 3.218 21 2HD1 LEU 3 2HD1 LEU 3 -7.121 5.408 4.888 22 3HD1 LEU 3 1HD1 LEU 3 -7.967 6.789 4.188 23 1HD2 LEU 3 1HD2 LEU 3 -4.592 6.753 6.325 24 2HD2 LEU 3 3HD2 LEU 3 -5.940 7.815 6.732 25 3HD2 LEU 3 2HD2 LEU 3 -6.214 6.086 6.514 26 H SER 4 H SER 4 -1.415 6.891 5.044 27 HA SER 4 HA SER 4 -0.280 6.388 2.381 28 1HB SER 4 2HB SER 4 1.818 7.654 3.819 29 2HB SER 4 1HB SER 4 1.054 8.201 2.330 30 HG SER 4 HG SER 4 -0.142 9.566 3.436 31 H CYS 5 H CYS 5 2.086 5.419 2.853 32 HA CYS 5 HA CYS 5 1.674 3.497 5.094 33 1HB CYS 5 2HB CYS 5 3.820 3.035 3.097 34 2HB CYS 5 1HB CYS 5 2.681 1.894 3.810 35 H GLY 6 H GLY 6 2.683 6.151 5.623 36 1HA GLY 6 2HA GLY 6 5.569 6.084 5.824 37 2HA GLY 6 1HA GLY 6 4.506 7.226 6.650 38 NH1 ARG 7 NH2 ARG 7 6.972 4.270 11.000 39 NH2 ARG 7 NH1 ARG 7 7.192 6.109 12.318 40 H ARG 7 H ARG 7 2.939 5.626 8.214 41 HA ARG 7 HA ARG 7 4.803 4.834 10.292 42 1HB ARG 7 2HB ARG 7 2.336 5.779 10.469 43 2HB ARG 7 1HB ARG 7 1.904 4.072 10.370 44 1HG ARG 7 2HG ARG 7 2.188 4.844 12.722 45 2HG ARG 7 1HG ARG 7 3.322 3.564 12.293 46 1HD ARG 7 2HD ARG 7 4.361 6.232 11.689 47 2HD ARG 7 1HD ARG 7 4.002 6.015 13.402 48 HE ARG 7 HE ARG 7 5.453 3.907 13.222 49 1HH1 ARG 7 1HH2 ARG 7 6.468 3.440 10.746 50 2HH1 ARG 7 2HH2 ARG 7 7.802 4.520 10.499 51 1HH2 ARG 7 2HH1 ARG 7 6.857 6.684 13.067 52 2HH2 ARG 7 1HH1 ARG 7 8.025 6.369 11.826 53 H ASN 8 H ASN 8 2.774 3.148 7.938 54 HA ASN 8 HA ASN 8 3.241 0.512 9.026 55 1HB ASN 8 2HB ASN 8 2.626 1.123 6.130 56 2HB ASN 8 1HB ASN 8 2.199 -0.317 7.054 57 1HD2 ASN 8 2HD2 ASN 8 -0.699 1.133 8.501 58 2HD2 ASN 8 1HD2 ASN 8 0.370 -0.185 8.521 59 H GLY 9 H GLY 9 4.969 2.593 6.776 60 1HA GLY 9 2HA GLY 9 7.217 2.396 6.084 61 2HA GLY 9 1HA GLY 9 7.327 0.889 6.994 62 H GLY 10 H GLY 10 5.200 1.915 4.308 63 1HA GLY 10 2HA GLY 10 6.337 -0.314 2.688 64 2HA GLY 10 1HA GLY 10 4.588 -0.198 2.896 65 H VAL 11 H VAL 11 4.860 -0.039 0.411 66 HA VAL 11 HA VAL 11 5.366 2.812 -0.337 67 HB VAL 11 HB VAL 11 5.148 1.168 -2.661 68 1HG1 VAL 11 1HG1 VAL 11 6.675 3.265 -1.708 69 2HG1 VAL 11 3HG1 VAL 11 7.847 1.950 -1.812 70 3HG1 VAL 11 2HG1 VAL 11 6.934 2.434 -3.242 71 1HG2 VAL 11 3HG2 VAL 11 6.926 0.059 -0.468 72 2HG2 VAL 11 2HG2 VAL 11 5.685 -0.797 -1.386 73 3HG2 VAL 11 1HG2 VAL 11 7.179 -0.296 -2.178 74 H CYS 12 H CYS 12 3.861 3.742 -1.909 75 HA CYS 12 HA CYS 12 1.110 2.742 -1.463 76 1HB CYS 12 2HB CYS 12 2.248 5.319 -2.565 77 2HB CYS 12 1HB CYS 12 0.528 4.940 -2.646 78 H ILE 13 H ILE 13 1.192 0.909 -2.911 79 HA ILE 13 HA ILE 13 1.622 1.525 -5.782 80 HB ILE 13 HB ILE 13 0.992 -1.165 -4.555 81 1HG1 ILE 13 2HG1 ILE 13 3.658 0.242 -4.876 82 2HG1 ILE 13 1HG1 ILE 13 2.937 -0.343 -3.377 83 1HG2 ILE 13 1HG2 ILE 13 0.956 -0.595 -7.120 84 2HG2 ILE 13 3HG2 ILE 13 2.713 -0.631 -6.959 85 3HG2 ILE 13 2HG2 ILE 13 1.761 -2.063 -6.568 86 1HD1 ILE 13 3HD1 ILE 13 2.916 -2.642 -4.759 87 2HD1 ILE 13 2HD1 ILE 13 4.290 -1.867 -5.547 88 3HD1 ILE 13 1HD1 ILE 13 4.309 -2.134 -3.804 89 HA PRO 14 HA PRO 14 -2.777 1.799 -6.215 90 1HB PRO 14 2HB PRO 14 -2.758 2.088 -8.950 91 2HB PRO 14 1HB PRO 14 -2.385 3.404 -7.823 92 1HG PRO 14 2HG PRO 14 -0.527 1.811 -9.529 93 2HG PRO 14 1HG PRO 14 -0.346 3.460 -8.911 94 1HD PRO 14 2HD PRO 14 0.907 1.155 -7.855 95 2HD PRO 14 1HD PRO 14 0.793 2.738 -7.055 96 H ILE 15 H ILE 15 -4.457 0.664 -7.672 97 HA ILE 15 HA ILE 15 -5.431 -1.307 -8.441 98 HB ILE 15 HB ILE 15 -2.613 -2.064 -9.275 99 1HG1 ILE 15 2HG1 ILE 15 -3.399 0.209 -10.075 100 2HG1 ILE 15 1HG1 ILE 15 -3.059 -0.948 -11.361 101 1HG2 ILE 15 3HG2 ILE 15 -5.388 -3.001 -9.996 102 2HG2 ILE 15 2HG2 ILE 15 -4.046 -3.196 -11.123 103 3HG2 ILE 15 1HG2 ILE 15 -3.985 -3.966 -9.537 104 1HD1 ILE 15 2HD1 ILE 15 -5.836 -0.897 -10.278 105 2HD1 ILE 15 1HD1 ILE 15 -5.340 0.454 -11.297 106 3HD1 ILE 15 3HD1 ILE 15 -5.276 -1.193 -11.924 107 NH1 ARG 16 NH2 ARG 16 -2.430 -9.078 -5.190 108 NH2 ARG 16 NH1 ARG 16 -2.300 -10.421 -7.018 109 H ARG 16 H ARG 16 -2.475 -3.132 -7.843 110 HA ARG 16 HA ARG 16 -3.409 -3.902 -5.154 111 1HB ARG 16 2HB ARG 16 -3.349 -6.338 -5.783 112 2HB ARG 16 1HB ARG 16 -4.675 -5.447 -6.531 113 1HG ARG 16 2HG ARG 16 -3.930 -6.101 -8.549 114 2HG ARG 16 1HG ARG 16 -2.448 -5.188 -8.265 115 1HD ARG 16 2HD ARG 16 -1.977 -7.572 -8.766 116 2HD ARG 16 1HD ARG 16 -1.437 -7.123 -7.148 117 HE ARG 16 HE ARG 16 -4.136 -8.327 -7.364 118 1HH1 ARG 16 1HH2 ARG 16 -2.682 -8.204 -4.773 119 2HH1 ARG 16 2HH2 ARG 16 -2.020 -9.797 -4.627 120 1HH2 ARG 16 2HH1 ARG 16 -2.453 -10.571 -7.997 121 2HH2 ARG 16 1HH1 ARG 16 -1.891 -11.147 -6.463 122 H CYS 17 H CYS 17 -1.779 -5.384 -4.113 123 HA CYS 17 HA CYS 17 0.925 -4.526 -4.894 124 1HB CYS 17 2HB CYS 17 0.167 -6.348 -2.601 125 2HB CYS 17 1HB CYS 17 1.632 -5.382 -2.772 126 HA PRO 18 HA PRO 18 1.598 -8.345 -7.031 127 1HB PRO 18 2HB PRO 18 4.256 -7.881 -7.571 128 2HB PRO 18 1HB PRO 18 2.929 -7.134 -8.479 129 1HG PRO 18 2HG PRO 18 4.731 -5.911 -6.441 130 2HG PRO 18 1HG PRO 18 3.860 -5.138 -7.775 131 1HD PRO 18 2HD PRO 18 3.089 -5.103 -5.050 132 2HD PRO 18 1HD PRO 18 2.077 -4.623 -6.429 133 H VAL 19 H VAL 19 2.150 -10.340 -6.187 134 HA VAL 19 HA VAL 19 3.236 -10.594 -3.558 135 HB VAL 19 HB VAL 19 3.421 -13.031 -4.131 136 1HG1 VAL 19 1HG1 VAL 19 0.922 -11.449 -4.709 137 2HG1 VAL 19 3HG1 VAL 19 0.913 -13.211 -4.821 138 3HG1 VAL 19 2HG1 VAL 19 1.309 -12.425 -3.291 139 1HG2 VAL 19 1HG2 VAL 19 3.810 -12.188 -6.687 140 2HG2 VAL 19 3HG2 VAL 19 3.251 -13.809 -6.277 141 3HG2 VAL 19 2HG2 VAL 19 2.088 -12.567 -6.742 142 HA PRO 20 HA PRO 20 4.290 -12.270 -2.561 143 1HB PRO 20 2HB PRO 20 6.339 -12.121 -0.740 144 2HB PRO 20 1HB PRO 20 6.165 -13.436 -1.916 145 1HG PRO 20 2HG PRO 20 8.093 -11.164 -1.918 146 2HG PRO 20 1HG PRO 20 8.243 -12.764 -2.665 147 1HD PRO 20 2HD PRO 20 7.582 -10.345 -4.001 148 2HD PRO 20 1HD PRO 20 7.463 -11.985 -4.673 149 H MET 21 H MET 21 5.117 -9.133 -3.174 150 HA MET 21 HA MET 21 5.119 -7.906 -0.591 151 1HB MET 21 2HB MET 21 5.655 -6.874 -2.919 152 2HB MET 21 1HB MET 21 3.915 -6.617 -3.036 153 1HG MET 21 2HG MET 21 3.920 -5.302 -0.993 154 2HG MET 21 1HG MET 21 5.625 -5.663 -0.726 155 1HE MET 21 3HE MET 21 7.240 -4.323 -1.073 156 2HE MET 21 2HE MET 21 7.587 -4.844 -2.717 157 3HE MET 21 1HE MET 21 7.522 -3.124 -2.344 158 NH1 ARG 22 NH2 ARG 22 4.708 -10.475 2.356 159 NH2 ARG 22 NH1 ARG 22 5.034 -10.436 4.604 160 H ARG 22 H ARG 22 3.482 -7.875 0.858 161 HA ARG 22 HA ARG 22 0.739 -8.524 -0.069 162 1HB ARG 22 2HB ARG 22 0.255 -9.082 2.177 163 2HB ARG 22 1HB ARG 22 1.919 -9.624 1.959 164 1HG ARG 22 2HG ARG 22 2.292 -7.015 2.720 165 2HG ARG 22 1HG ARG 22 0.857 -7.454 3.649 166 1HD ARG 22 2HD ARG 22 2.611 -8.109 5.066 167 2HD ARG 22 1HD ARG 22 2.192 -9.612 4.243 168 HE ARG 22 HE ARG 22 4.456 -7.899 3.294 169 1HH1 ARG 22 1HH2 ARG 22 4.353 -10.045 1.524 170 2HH1 ARG 22 2HH2 ARG 22 5.165 -11.363 2.300 171 1HH2 ARG 22 1HH1 ARG 22 5.492 -11.324 4.560 172 2HH2 ARG 22 2HH1 ARG 22 4.928 -9.974 5.489 173 H GLN 23 H GLN 23 -0.993 -7.257 1.353 174 HA GLN 23 HA GLN 23 -0.479 -4.388 0.836 175 1HB GLN 23 2HB GLN 23 -2.715 -5.965 0.464 176 2HB GLN 23 1HB GLN 23 -3.087 -5.132 1.974 177 1HG GLN 23 2HG GLN 23 -2.566 -2.964 0.894 178 2HG GLN 23 1HG GLN 23 -2.247 -3.808 -0.621 179 1HE2 GLN 23 2HE2 GLN 23 -6.099 -3.198 0.584 180 2HE2 GLN 23 1HE2 GLN 23 -4.804 -2.800 1.607 181 H ILE 24 H ILE 24 -0.619 -2.821 2.502 182 HA ILE 24 HA ILE 24 -0.969 -3.801 5.279 183 HB ILE 24 HB ILE 24 1.144 -2.451 5.879 184 1HG1 ILE 24 2HG1 ILE 24 2.430 -3.042 3.365 185 2HG1 ILE 24 1HG1 ILE 24 1.045 -1.990 3.085 186 1HG2 ILE 24 1HG2 ILE 24 0.735 -5.111 5.357 187 2HG2 ILE 24 3HG2 ILE 24 2.071 -4.743 4.267 188 3HG2 ILE 24 2HG2 ILE 24 2.237 -4.444 5.997 189 1HD1 ILE 24 2HD1 ILE 24 2.328 -1.034 5.418 190 2HD1 ILE 24 1HD1 ILE 24 3.594 -1.320 4.225 191 3HD1 ILE 24 3HD1 ILE 24 2.244 -0.252 3.841 192 H GLY 25 H GLY 25 -2.697 -2.161 3.755 193 1HA GLY 25 2HA GLY 25 -3.790 -0.254 5.106 194 2HA GLY 25 1HA GLY 25 -2.230 0.550 4.919 195 H THR 26 H THR 26 -3.687 2.211 3.838 196 HA THR 26 HA THR 26 -3.790 1.597 0.935 197 HB THR 26 HB THR 26 -5.981 2.915 0.874 198 HG1 THR 26 HG1 THR 26 -5.874 3.769 2.955 199 1HG2 THR 26 1HG2 THR 26 -5.620 0.333 0.829 200 2HG2 THR 26 3HG2 THR 26 -6.255 0.380 2.475 201 3HG2 THR 26 2HG2 THR 26 -7.245 0.952 1.129 202 H CYS 27 H CYS 27 -4.002 3.707 -0.345 203 HA CYS 27 HA CYS 27 -2.755 5.961 1.167 204 1HB CYS 27 2HB CYS 27 -2.018 4.957 -1.594 205 2HB CYS 27 1HB CYS 27 -1.391 6.434 -0.865 206 H PHE 28 H PHE 28 -3.527 7.981 0.670 207 HA PHE 28 HA PHE 28 -5.038 9.581 -0.128 208 1HB PHE 28 2HB PHE 28 -5.036 8.050 -2.728 209 2HB PHE 28 1HB PHE 28 -5.179 9.791 -2.480 210 HD1 PHE 28 HD1 PHE 28 -3.132 10.883 -1.153 211 HD2 PHE 28 HD2 PHE 28 -2.961 7.205 -3.370 212 HE1 PHE 28 HE1 PHE 28 -0.670 11.113 -1.347 213 HE2 PHE 28 HE2 PHE 28 -0.499 7.436 -3.564 214 HZ PHE 28 HZ PHE 28 0.645 9.390 -2.552 215 H GLY 29 H GLY 29 -6.213 7.385 1.245 216 1HA GLY 29 2HA GLY 29 -8.557 6.983 1.638 217 2HA GLY 29 1HA GLY 29 -8.884 7.413 -0.044 218 NH1 ARG 30 NH2 ARG 30 -10.613 3.579 4.155 219 NH2 ARG 30 NH1 ARG 30 -8.503 2.738 4.202 220 H ARG 30 H ARG 30 -9.694 5.581 -1.016 221 HA ARG 30 HA ARG 30 -8.286 3.025 -0.415 222 1HB ARG 30 2HB ARG 30 -11.053 3.702 -0.504 223 2HB ARG 30 1HB ARG 30 -10.728 2.542 -1.791 224 1HG ARG 30 2HG ARG 30 -10.946 1.004 -0.123 225 2HG ARG 30 1HG ARG 30 -9.279 1.451 0.242 226 1HD ARG 30 2HD ARG 30 -11.530 3.053 1.418 227 2HD ARG 30 1HD ARG 30 -11.081 1.516 2.152 228 HE ARG 30 HE ARG 30 -8.833 3.350 1.692 229 1HH1 ARG 30 1HH2 ARG 30 -11.424 3.861 3.637 230 2HH1 ARG 30 2HH2 ARG 30 -10.607 3.663 5.152 231 1HH2 ARG 30 2HH1 ARG 30 -7.700 2.377 3.718 232 2HH2 ARG 30 1HH1 ARG 30 -8.487 2.817 5.199 233 HA PRO 31 HA PRO 31 -8.389 3.602 -5.186 234 1HB PRO 31 2HB PRO 31 -6.715 5.676 -5.859 235 2HB PRO 31 1HB PRO 31 -8.474 5.846 -5.718 236 1HG PRO 31 2HG PRO 31 -6.342 6.763 -3.844 237 2HG PRO 31 1HG PRO 31 -7.962 7.427 -4.113 238 1HD PRO 31 2HD PRO 31 -7.204 5.792 -1.945 239 2HD PRO 31 1HD PRO 31 -8.869 6.151 -2.450 240 H VAL 32 H VAL 32 -5.515 4.782 -3.383 241 HA VAL 32 HA VAL 32 -3.877 2.739 -4.796 242 HB VAL 32 HB VAL 32 -3.033 5.031 -2.992 243 1HG1 VAL 32 3HG1 VAL 32 -1.571 2.908 -4.521 244 2HG1 VAL 32 2HG1 VAL 32 -0.840 4.505 -4.380 245 3HG1 VAL 32 1HG1 VAL 32 -1.219 3.577 -2.928 246 1HG2 VAL 32 3HG2 VAL 32 -3.030 4.765 -6.015 247 2HG2 VAL 32 2HG2 VAL 32 -4.076 5.828 -5.073 248 3HG2 VAL 32 1HG2 VAL 32 -2.336 6.112 -5.113 249 H LYS 33 H LYS 33 -2.513 1.310 -3.463 250 HA LYS 33 HA LYS 33 -3.607 0.985 -0.701 251 1HB LYS 33 2HB LYS 33 -2.846 -1.104 -2.747 252 2HB LYS 33 1HB LYS 33 -3.060 -1.479 -1.038 253 1HG LYS 33 2HG LYS 33 -5.290 -1.559 -1.308 254 2HG LYS 33 1HG LYS 33 -5.291 0.097 -1.916 255 1HD LYS 33 2HD LYS 33 -4.237 -1.659 -3.940 256 2HD LYS 33 1HD LYS 33 -5.794 -2.274 -3.385 257 1HE LYS 33 2HE LYS 33 -5.268 0.578 -4.270 258 2HE LYS 33 1HE LYS 33 -6.053 -0.657 -5.253 259 1HZ LYS 33 1HZ LYS 33 -7.412 -0.722 -2.892 260 2HZ LYS 33 3HZ LYS 33 -7.128 0.933 -3.133 261 3HZ LYS 33 2HZ LYS 33 -7.933 0.028 -4.323 262 H CYS 34 H CYS 34 -2.084 -0.009 0.830 263 HA CYS 34 HA CYS 34 0.686 0.900 0.302 264 1HB CYS 34 2HB CYS 34 -0.840 0.098 2.779 265 2HB CYS 34 1HB CYS 34 0.920 0.185 2.791 266 H CYS 35 H CYS 35 2.329 -0.587 -0.042 267 HA CYS 35 HA CYS 35 1.616 -3.457 0.387 268 1HB CYS 35 2HB CYS 35 3.364 -2.425 -1.853 269 2HB CYS 35 1HB CYS 35 2.695 -4.046 -1.665 270 NH1 ARG 36 NH2 ARG 36 5.016 -3.274 8.271 271 NH2 ARG 36 NH1 ARG 36 4.672 -5.454 7.724 272 H ARG 36 H ARG 36 3.235 -4.750 1.255 273 HA ARG 36 HA ARG 36 5.907 -3.516 1.693 274 1HB ARG 36 2HB ARG 36 3.920 -3.898 3.724 275 2HB ARG 36 1HB ARG 36 5.243 -5.023 4.017 276 1HG ARG 36 2HG ARG 36 6.865 -3.194 3.920 277 2HG ARG 36 1HG ARG 36 5.579 -2.049 3.538 278 1HD ARG 36 2HD ARG 36 6.240 -2.049 5.963 279 2HD ARG 36 1HD ARG 36 4.536 -2.412 5.696 280 HE ARG 36 HE ARG 36 6.255 -4.782 5.859 281 1HH1 ARG 36 1HH2 ARG 36 5.370 -2.365 8.035 282 2HH1 ARG 36 2HH2 ARG 36 4.574 -3.421 9.155 283 1HH2 ARG 36 2HH1 ARG 36 4.765 -6.209 7.069 284 2HH2 ARG 36 1HH1 ARG 36 4.230 -5.613 8.607 285 H SER 37 H SER 37 7.571 -5.031 1.622 286 HA SER 37 HA SER 37 6.939 -7.610 0.463 287 1HB SER 37 2HB SER 37 9.637 -7.349 1.542 288 2HB SER 37 1HB SER 37 9.117 -7.578 -0.126 289 HG SER 37 HG SER 37 10.164 -5.532 0.306 290 CH2 TRP 38 CH2 TRP 38 9.826 -2.774 4.550 291 H TRP 38 HN TRP 38 7.427 -6.441 3.704 292 HA TRP 38 HA TRP 38 7.317 -9.267 4.670 293 1HB TRP 38 2HB TRP 38 8.676 -8.622 6.583 294 2HB TRP 38 1HB TRP 38 9.531 -8.174 5.108 295 HD1 TRP 38 HD1 TRP 38 7.957 -6.738 8.202 296 HE1 TRP 38 HE1 TRP 38 8.305 -4.184 8.246 297 HE3 TRP 38 HE3 TRP 38 9.750 -6.011 3.479 298 HZ2 TRP 38 HZ2 TRP 38 9.223 -2.105 6.506 299 HZ3 TRP 38 HZ3 TRP 38 10.353 -3.738 2.698 300 HH2 TRP 38 HH2 TRP 38 10.091 -1.786 4.205 Start of MODEL 18 Raw file had 300 H/Q atoms Start of MODEL 18 1 1H ALA 1 2H ALA 1 -5.567 5.797 3.057 2 2H ALA 1 1H ALA 1 -6.082 4.398 3.871 3 3H ALA 1 3H ALA 1 -7.158 5.688 3.640 4 HA ALA 1 HA ALA 1 -6.593 6.414 5.645 5 1HB ALA 1 1HB ALA 1 -5.389 3.987 5.683 6 2HB ALA 1 3HB ALA 1 -3.970 5.025 5.815 7 3HB ALA 1 2HB ALA 1 -5.260 5.139 7.011 8 HA PRO 2 HA PRO 2 -3.818 9.688 4.741 9 1HB PRO 2 2HB PRO 2 -3.232 10.554 7.287 10 2HB PRO 2 1HB PRO 2 -4.783 10.850 6.484 11 1HG PRO 2 2HG PRO 2 -4.136 8.916 8.660 12 2HG PRO 2 1HG PRO 2 -5.680 9.695 8.273 13 1HD PRO 2 2HD PRO 2 -4.964 7.036 7.629 14 2HD PRO 2 1HD PRO 2 -6.342 7.935 6.959 15 H LEU 3 H LEU 3 -1.538 10.518 5.333 16 HA LEU 3 HA LEU 3 0.752 10.149 5.665 17 1HB LEU 3 2HB LEU 3 -0.518 8.434 7.602 18 2HB LEU 3 1HB LEU 3 0.877 7.608 6.912 19 HG LEU 3 HG LEU 3 1.500 8.965 8.890 20 1HD1 LEU 3 1HD1 LEU 3 2.988 8.639 6.792 21 2HD1 LEU 3 3HD1 LEU 3 2.617 10.326 6.441 22 3HD1 LEU 3 2HD1 LEU 3 3.446 9.899 7.937 23 1HD2 LEU 3 3HD2 LEU 3 -0.316 10.703 8.408 24 2HD2 LEU 3 2HD2 LEU 3 1.248 11.342 8.913 25 3HD2 LEU 3 1HD2 LEU 3 0.787 11.381 7.211 26 H SER 4 H SER 4 2.183 9.353 4.181 27 HA SER 4 HA SER 4 1.243 7.536 2.146 28 1HB SER 4 2HB SER 4 4.142 7.850 2.268 29 2HB SER 4 1HB SER 4 3.017 8.332 1.002 30 HG SER 4 HG SER 4 4.156 10.069 2.160 31 H CYS 5 H CYS 5 0.687 5.639 3.384 32 HA CYS 5 HA CYS 5 1.101 3.527 4.298 33 1HB CYS 5 2HB CYS 5 3.664 4.007 2.761 34 2HB CYS 5 1HB CYS 5 3.268 2.471 3.532 35 H GLY 6 H GLY 6 1.573 5.693 6.062 36 1HA GLY 6 2HA GLY 6 4.136 5.257 7.399 37 2HA GLY 6 1HA GLY 6 2.832 6.298 7.971 38 NH1 ARG 7 NH1 ARG 7 -0.907 5.306 7.016 39 NH2 ARG 7 NH2 ARG 7 -1.578 4.832 4.901 40 H ARG 7 H ARG 7 1.240 3.529 7.327 41 HA ARG 7 HA ARG 7 0.920 2.815 10.075 42 1HB ARG 7 2HB ARG 7 0.170 1.491 7.470 43 2HB ARG 7 1HB ARG 7 -0.107 0.678 9.010 44 1HG ARG 7 2HG ARG 7 -1.880 1.986 9.488 45 2HG ARG 7 1HG ARG 7 -0.991 3.454 9.086 46 1HD ARG 7 2HD ARG 7 -2.376 1.598 7.126 47 2HD ARG 7 1HD ARG 7 -2.893 3.223 7.571 48 HE ARG 7 HE ARG 7 -0.549 2.564 5.869 49 1HH1 ARG 7 2HH1 ARG 7 -0.630 4.999 7.928 50 2HH1 ARG 7 1HH1 ARG 7 -0.957 6.286 6.813 51 1HH2 ARG 7 1HH2 ARG 7 -1.818 4.163 4.194 52 2HH2 ARG 7 2HH2 ARG 7 -1.615 5.812 4.691 53 H ASN 8 H ASN 8 2.433 0.894 7.445 54 HA ASN 8 HA ASN 8 4.186 -0.300 9.555 55 1HB ASN 8 2HB ASN 8 3.255 -1.613 6.987 56 2HB ASN 8 1HB ASN 8 4.201 -2.365 8.271 57 1HD2 ASN 8 2HD2 ASN 8 1.362 -2.443 10.557 58 2HD2 ASN 8 1HD2 ASN 8 3.029 -2.123 10.563 59 H GLY 9 H GLY 9 4.407 1.991 7.348 60 1HA GLY 9 2HA GLY 9 6.212 2.870 6.144 61 2HA GLY 9 1HA GLY 9 7.227 1.676 6.956 62 H GLY 10 H GLY 10 4.786 1.882 4.360 63 1HA GLY 10 2HA GLY 10 6.416 -0.123 2.852 64 2HA GLY 10 1HA GLY 10 4.652 -0.193 2.861 65 H VAL 11 H VAL 11 4.721 0.091 0.504 66 HA VAL 11 HA VAL 11 5.288 2.931 -0.251 67 HB VAL 11 HB VAL 11 5.289 1.532 -2.637 68 1HG1 VAL 11 2HG1 VAL 11 6.886 3.292 -1.477 69 2HG1 VAL 11 1HG1 VAL 11 7.838 1.856 -1.096 70 3HG1 VAL 11 3HG1 VAL 11 7.490 2.259 -2.775 71 1HG2 VAL 11 3HG2 VAL 11 5.287 -0.591 -1.256 72 2HG2 VAL 11 2HG2 VAL 11 6.669 -0.429 -2.338 73 3HG2 VAL 11 1HG2 VAL 11 6.856 -0.099 -0.615 74 H CYS 12 H CYS 12 3.741 3.955 -1.578 75 HA CYS 12 HA CYS 12 1.037 2.827 -1.379 76 1HB CYS 12 2HB CYS 12 2.137 5.453 -2.408 77 2HB CYS 12 1HB CYS 12 0.429 5.032 -2.517 78 H ILE 13 H ILE 13 1.175 1.041 -2.859 79 HA ILE 13 HA ILE 13 1.748 1.711 -5.692 80 HB ILE 13 HB ILE 13 1.077 -1.012 -4.569 81 1HG1 ILE 13 2HG1 ILE 13 3.736 0.441 -4.637 82 2HG1 ILE 13 1HG1 ILE 13 2.915 -0.219 -3.222 83 1HG2 ILE 13 3HG2 ILE 13 1.129 -0.558 -7.071 84 2HG2 ILE 13 2HG2 ILE 13 2.850 -0.217 -6.891 85 3HG2 ILE 13 1HG2 ILE 13 2.224 -1.822 -6.514 86 1HD1 ILE 13 3HD1 ILE 13 3.053 -2.440 -4.769 87 2HD1 ILE 13 2HD1 ILE 13 4.514 -1.606 -5.296 88 3HD1 ILE 13 1HD1 ILE 13 4.292 -2.002 -3.592 89 HA PRO 14 HA PRO 14 -2.630 1.928 -6.349 90 1HB PRO 14 2HB PRO 14 -2.461 2.346 -9.061 91 2HB PRO 14 1HB PRO 14 -2.185 3.616 -7.856 92 1HG PRO 14 2HG PRO 14 -0.195 2.147 -9.522 93 2HG PRO 14 1HG PRO 14 -0.089 3.769 -8.817 94 1HD PRO 14 2HD PRO 14 1.154 1.438 -7.800 95 2HD PRO 14 1HD PRO 14 0.964 2.981 -6.937 96 H ILE 15 H ILE 15 -4.132 0.873 -8.128 97 HA ILE 15 HA ILE 15 -5.004 -1.098 -9.010 98 HB ILE 15 HB ILE 15 -2.112 -1.794 -9.599 99 1HG1 ILE 15 2HG1 ILE 15 -2.795 0.508 -10.371 100 2HG1 ILE 15 1HG1 ILE 15 -2.388 -0.596 -11.685 101 1HG2 ILE 15 3HG2 ILE 15 -4.693 -2.999 -10.185 102 2HG2 ILE 15 2HG2 ILE 15 -3.840 -2.573 -11.669 103 3HG2 ILE 15 1HG2 ILE 15 -3.076 -3.635 -10.486 104 1HD1 ILE 15 1HD1 ILE 15 -5.232 -0.408 -10.743 105 2HD1 ILE 15 3HD1 ILE 15 -4.594 0.820 -11.837 106 3HD1 ILE 15 2HD1 ILE 15 -4.612 -0.874 -12.326 107 NH1 ARG 16 NH2 ARG 16 0.558 -6.720 -9.208 108 NH2 ARG 16 NH1 ARG 16 -0.065 -8.908 -9.262 109 H ARG 16 H ARG 16 -2.131 -2.975 -8.254 110 HA ARG 16 HA ARG 16 -3.252 -3.786 -5.647 111 1HB ARG 16 2HB ARG 16 -3.014 -6.251 -6.439 112 2HB ARG 16 1HB ARG 16 -4.451 -5.355 -6.937 113 1HG ARG 16 2HG ARG 16 -3.863 -5.397 -9.122 114 2HG ARG 16 1HG ARG 16 -2.180 -5.014 -8.769 115 1HD ARG 16 2HD ARG 16 -3.377 -7.755 -8.291 116 2HD ARG 16 1HD ARG 16 -2.571 -7.306 -9.793 117 HE ARG 16 HE ARG 16 -1.208 -7.366 -7.128 118 1HH1 ARG 16 1HH2 ARG 16 0.399 -5.780 -8.897 119 2HH1 ARG 16 2HH2 ARG 16 1.350 -6.926 -9.782 120 1HH2 ARG 16 2HH1 ARG 16 -0.700 -9.636 -8.993 121 2HH2 ARG 16 1HH1 ARG 16 0.725 -9.125 -9.838 122 H CYS 17 H CYS 17 -1.722 -5.200 -4.471 123 HA CYS 17 HA CYS 17 1.001 -4.314 -4.840 124 1HB CYS 17 2HB CYS 17 -0.031 -6.559 -3.081 125 2HB CYS 17 1HB CYS 17 1.505 -5.710 -2.908 126 HA PRO 18 HA PRO 18 2.386 -7.529 -7.507 127 1HB PRO 18 2HB PRO 18 5.080 -7.199 -7.062 128 2HB PRO 18 1HB PRO 18 4.116 -6.105 -8.068 129 1HG PRO 18 2HG PRO 18 5.187 -5.674 -5.319 130 2HG PRO 18 1HG PRO 18 4.792 -4.482 -6.568 131 1HD PRO 18 2HD PRO 18 3.196 -5.114 -4.317 132 2HD PRO 18 1HD PRO 18 2.678 -4.179 -5.736 133 H VAL 19 H VAL 19 4.601 -9.151 -7.119 134 HA VAL 19 HA VAL 19 4.216 -10.367 -4.436 135 HB VAL 19 HB VAL 19 4.450 -12.624 -5.773 136 1HG1 VAL 19 2HG1 VAL 19 2.229 -11.001 -4.878 137 2HG1 VAL 19 1HG1 VAL 19 1.753 -11.977 -6.267 138 3HG1 VAL 19 3HG1 VAL 19 2.413 -12.754 -4.827 139 1HG2 VAL 19 1HG2 VAL 19 4.483 -10.870 -7.899 140 2HG2 VAL 19 3HG2 VAL 19 4.046 -12.574 -8.010 141 3HG2 VAL 19 2HG2 VAL 19 2.787 -11.350 -7.845 142 HA PRO 20 HA PRO 20 4.880 -11.783 -3.326 143 1HB PRO 20 2HB PRO 20 6.655 -11.964 -1.240 144 2HB PRO 20 1HB PRO 20 6.425 -13.253 -2.434 145 1HG PRO 20 2HG PRO 20 8.706 -11.368 -2.135 146 2HG PRO 20 1HG PRO 20 8.664 -12.962 -2.905 147 1HD PRO 20 2HD PRO 20 8.607 -10.428 -4.225 148 2HD PRO 20 1HD PRO 20 8.369 -12.023 -4.972 149 H MET 21 H MET 21 3.659 -9.907 -2.799 150 HA MET 21 HA MET 21 4.838 -8.117 -0.773 151 1HB MET 21 2HB MET 21 5.258 -7.198 -3.182 152 2HB MET 21 1HB MET 21 3.526 -6.853 -3.176 153 1HG MET 21 2HG MET 21 3.761 -5.483 -1.179 154 2HG MET 21 1HG MET 21 5.464 -5.920 -1.040 155 1HE MET 21 1HE MET 21 7.277 -4.989 -2.048 156 2HE MET 21 3HE MET 21 7.286 -3.388 -2.801 157 3HE MET 21 2HE MET 21 6.648 -3.594 -1.170 158 NH1 ARG 22 NH1 ARG 22 4.805 -8.834 5.822 159 NH2 ARG 22 NH2 ARG 22 5.499 -10.117 4.079 160 H ARG 22 H ARG 22 3.287 -8.051 0.778 161 HA ARG 22 HA ARG 22 0.472 -8.588 0.025 162 1HB ARG 22 2HB ARG 22 0.116 -9.159 2.269 163 2HB ARG 22 1HB ARG 22 1.796 -9.640 2.033 164 1HG ARG 22 2HG ARG 22 2.148 -7.044 2.739 165 2HG ARG 22 1HG ARG 22 0.678 -7.412 3.642 166 1HD ARG 22 2HD ARG 22 2.299 -8.079 5.168 167 2HD ARG 22 1HD ARG 22 2.009 -9.595 4.316 168 HE ARG 22 HE ARG 22 4.084 -8.208 2.947 169 1HH1 ARG 22 2HH1 ARG 22 4.199 -8.129 6.192 170 2HH1 ARG 22 1HH1 ARG 22 5.494 -9.258 6.413 171 1HH2 ARG 22 1HH2 ARG 22 5.424 -10.392 3.118 172 2HH2 ARG 22 2HH2 ARG 22 6.183 -10.551 4.668 173 H GLN 23 H GLN 23 -1.119 -7.225 1.552 174 HA GLN 23 HA GLN 23 -0.519 -4.387 0.933 175 1HB GLN 23 2HB GLN 23 -2.787 -5.766 0.501 176 2HB GLN 23 1HB GLN 23 -3.125 -5.194 2.134 177 1HG GLN 23 2HG GLN 23 -2.248 -2.889 1.126 178 2HG GLN 23 1HG GLN 23 -2.772 -3.627 -0.387 179 1HE2 GLN 23 2HE2 GLN 23 -5.679 -3.113 2.492 180 2HE2 GLN 23 1HE2 GLN 23 -4.115 -3.559 2.976 181 H ILE 24 H ILE 24 -0.477 -2.799 2.550 182 HA ILE 24 HA ILE 24 -0.831 -3.675 5.366 183 HB ILE 24 HB ILE 24 1.326 -2.427 5.920 184 1HG1 ILE 24 2HG1 ILE 24 2.613 -2.931 3.414 185 2HG1 ILE 24 1HG1 ILE 24 1.193 -1.932 3.109 186 1HG2 ILE 24 3HG2 ILE 24 1.172 -4.891 5.928 187 2HG2 ILE 24 2HG2 ILE 24 1.527 -4.919 4.201 188 3HG2 ILE 24 1HG2 ILE 24 2.748 -4.359 5.343 189 1HD1 ILE 24 1HD1 ILE 24 1.991 -0.516 5.113 190 2HD1 ILE 24 3HD1 ILE 24 3.532 -1.352 4.920 191 3HD1 ILE 24 2HD1 ILE 24 2.891 -0.366 3.605 192 H GLY 25 H GLY 25 -2.645 -2.123 4.027 193 1HA GLY 25 2HA GLY 25 -3.625 -0.118 5.252 194 2HA GLY 25 1HA GLY 25 -2.059 0.651 4.981 195 H THR 26 H THR 26 -3.775 2.213 3.936 196 HA THR 26 HA THR 26 -3.874 1.522 1.039 197 HB THR 26 HB THR 26 -6.083 2.834 1.027 198 HG1 THR 26 HG1 THR 26 -7.036 2.387 3.284 199 1HG2 THR 26 3HG2 THR 26 -5.860 0.350 0.803 200 2HG2 THR 26 2HG2 THR 26 -6.022 0.216 2.554 201 3HG2 THR 26 1HG2 THR 26 -7.360 0.843 1.589 202 H CYS 27 H CYS 27 -4.143 3.560 -0.316 203 HA CYS 27 HA CYS 27 -2.978 5.946 1.051 204 1HB CYS 27 2HB CYS 27 -2.078 4.727 -1.574 205 2HB CYS 27 1HB CYS 27 -1.550 6.297 -0.973 206 H PHE 28 H PHE 28 -3.879 7.860 0.415 207 HA PHE 28 HA PHE 28 -5.403 9.323 -0.587 208 1HB PHE 28 2HB PHE 28 -5.052 7.639 -3.072 209 2HB PHE 28 1HB PHE 28 -5.419 9.361 -2.969 210 HD1 PHE 28 HD1 PHE 28 -3.638 10.763 -1.530 211 HD2 PHE 28 HD2 PHE 28 -2.846 7.034 -3.510 212 HE1 PHE 28 HE1 PHE 28 -1.212 11.280 -1.536 213 HE2 PHE 28 HE2 PHE 28 -0.421 7.551 -3.518 214 HZ PHE 28 HZ PHE 28 0.396 9.675 -2.530 215 H GLY 29 H GLY 29 -6.534 7.042 0.775 216 1HA GLY 29 2HA GLY 29 -8.878 6.538 1.032 217 2HA GLY 29 1HA GLY 29 -9.122 6.945 -0.668 218 NH1 ARG 30 NH2 ARG 30 -11.444 -1.205 -1.010 219 NH2 ARG 30 NH1 ARG 30 -9.664 -2.112 0.068 220 H ARG 30 H ARG 30 -9.858 5.075 -1.610 221 HA ARG 30 HA ARG 30 -8.457 2.548 -0.911 222 1HB ARG 30 2HB ARG 30 -11.180 3.145 -2.029 223 2HB ARG 30 1HB ARG 30 -10.475 1.534 -2.159 224 1HG ARG 30 2HG ARG 30 -10.820 3.070 0.435 225 2HG ARG 30 1HG ARG 30 -11.887 1.780 -0.120 226 1HD ARG 30 2HD ARG 30 -9.011 1.592 0.764 227 2HD ARG 30 1HD ARG 30 -10.399 0.658 1.319 228 HE ARG 30 HE ARG 30 -8.966 0.238 -1.258 229 1HH1 ARG 30 1HH2 ARG 30 -11.888 -0.416 -1.440 230 2HH1 ARG 30 2HH2 ARG 30 -11.922 -2.085 -0.974 231 1HH2 ARG 30 2HH1 ARG 30 -8.747 -2.015 0.461 232 2HH2 ARG 30 1HH1 ARG 30 -10.132 -2.996 0.110 233 HA PRO 31 HA PRO 31 -8.117 3.048 -5.689 234 1HB PRO 31 2HB PRO 31 -6.607 5.264 -6.302 235 2HB PRO 31 1HB PRO 31 -8.379 5.244 -6.335 236 1HG PRO 31 2HG PRO 31 -6.550 6.454 -4.310 237 2HG PRO 31 1HG PRO 31 -8.195 6.930 -4.765 238 1HD PRO 31 2HD PRO 31 -7.499 5.472 -2.461 239 2HD PRO 31 1HD PRO 31 -9.133 5.615 -3.145 240 H VAL 32 H VAL 32 -5.537 4.571 -3.700 241 HA VAL 32 HA VAL 32 -3.620 2.622 -4.882 242 HB VAL 32 HB VAL 32 -3.024 4.993 -3.089 243 1HG1 VAL 32 1HG1 VAL 32 -1.458 2.899 -4.415 244 2HG1 VAL 32 3HG1 VAL 32 -0.895 4.524 -4.800 245 3HG1 VAL 32 2HG1 VAL 32 -0.988 3.997 -3.120 246 1HG2 VAL 32 3HG2 VAL 32 -3.347 4.771 -6.082 247 2HG2 VAL 32 2HG2 VAL 32 -4.032 5.976 -4.990 248 3HG2 VAL 32 1HG2 VAL 32 -2.309 6.005 -5.367 249 H LYS 33 H LYS 33 -2.378 1.268 -3.440 250 HA LYS 33 HA LYS 33 -3.482 1.149 -0.666 251 1HB LYS 33 2HB LYS 33 -2.921 -1.113 -2.594 252 2HB LYS 33 1HB LYS 33 -3.139 -1.366 -0.862 253 1HG LYS 33 2HG LYS 33 -5.383 -0.869 -0.928 254 2HG LYS 33 1HG LYS 33 -5.199 0.273 -2.259 255 1HD LYS 33 2HD LYS 33 -4.450 -2.296 -3.235 256 2HD LYS 33 1HD LYS 33 -5.982 -2.481 -2.381 257 1HE LYS 33 2HE LYS 33 -6.539 -1.900 -4.641 258 2HE LYS 33 1HE LYS 33 -6.816 -0.454 -3.672 259 1HZ LYS 33 2HZ LYS 33 -4.174 -0.336 -4.413 260 2HZ LYS 33 1HZ LYS 33 -4.988 -0.863 -5.807 261 3HZ LYS 33 3HZ LYS 33 -5.451 0.585 -5.055 262 H CYS 34 H CYS 34 -1.992 0.029 0.855 263 HA CYS 34 HA CYS 34 0.801 0.828 0.278 264 1HB CYS 34 2HB CYS 34 -0.716 0.049 2.769 265 2HB CYS 34 1HB CYS 34 1.046 0.099 2.759 266 H CYS 35 H CYS 35 2.342 -0.712 -0.214 267 HA CYS 35 HA CYS 35 1.583 -3.557 0.304 268 1HB CYS 35 2HB CYS 35 3.180 -2.550 -2.063 269 2HB CYS 35 1HB CYS 35 2.589 -4.189 -1.799 270 NH1 ARG 36 NH2 ARG 36 7.822 -2.673 7.388 271 NH2 ARG 36 NH1 ARG 36 7.106 -4.821 7.594 272 H ARG 36 H ARG 36 3.207 -4.878 1.109 273 HA ARG 36 HA ARG 36 5.947 -3.745 1.338 274 1HB ARG 36 2HB ARG 36 4.053 -4.193 3.542 275 2HB ARG 36 1HB ARG 36 5.608 -4.990 3.778 276 1HG ARG 36 2HG ARG 36 6.706 -2.779 3.168 277 2HG ARG 36 1HG ARG 36 5.105 -2.050 3.275 278 1HD ARG 36 2HD ARG 36 6.186 -1.760 5.419 279 2HD ARG 36 1HD ARG 36 4.925 -2.977 5.614 280 HE ARG 36 HE ARG 36 7.280 -4.387 4.984 281 1HH1 ARG 36 1HH2 ARG 36 7.950 -1.853 6.827 282 2HH1 ARG 36 2HH2 ARG 36 8.112 -2.672 8.346 283 1HH2 ARG 36 2HH1 ARG 36 6.689 -5.639 7.188 284 2HH2 ARG 36 1HH1 ARG 36 7.395 -4.833 8.552 285 H SER 37 H SER 37 7.481 -5.315 1.014 286 HA SER 37 HA SER 37 6.562 -8.008 0.340 287 1HB SER 37 2HB SER 37 9.441 -7.718 0.528 288 2HB SER 37 1HB SER 37 8.447 -8.038 -0.892 289 HG SER 37 HG SER 37 9.325 -6.067 -1.253 290 CH2 TRP 38 CH2 TRP 38 10.440 -2.627 2.897 291 H TRP 38 HN TRP 38 8.057 -6.413 3.066 292 HA TRP 38 HA TRP 38 8.224 -9.062 4.436 293 1HB TRP 38 2HB TRP 38 10.126 -8.270 5.692 294 2HB TRP 38 1HB TRP 38 10.462 -7.972 3.988 295 HD1 TRP 38 HD1 TRP 38 10.042 -6.253 7.282 296 HE1 TRP 38 HE1 TRP 38 10.356 -3.712 6.992 297 HE3 TRP 38 HE3 TRP 38 10.023 -5.936 2.187 298 HZ2 TRP 38 HZ2 TRP 38 10.567 -1.795 4.879 299 HZ3 TRP 38 HZ3 TRP 38 10.281 -3.744 1.063 300 HH2 TRP 38 HH2 TRP 38 10.553 -1.675 2.401 Start of MODEL 19 Raw file had 300 H/Q atoms Start of MODEL 19 1 1H ALA 1 1H ALA 1 -0.627 -0.571 16.239 2 2H ALA 1 3H ALA 1 -0.941 -0.250 17.875 3 3H ALA 1 2H ALA 1 -1.719 -1.546 17.101 4 HA ALA 1 HA ALA 1 -3.345 -0.274 16.343 5 1HB ALA 1 3HB ALA 1 -2.052 1.248 18.488 6 2HB ALA 1 2HB ALA 1 -2.918 2.285 17.356 7 3HB ALA 1 1HB ALA 1 -3.769 0.980 18.182 8 HA PRO 2 HA PRO 2 -1.372 3.248 13.881 9 1HB PRO 2 2HB PRO 2 1.190 4.027 14.472 10 2HB PRO 2 1HB PRO 2 -0.247 4.714 15.246 11 1HG PRO 2 2HG PRO 2 1.736 2.777 16.354 12 2HG PRO 2 1HG PRO 2 0.726 3.961 17.204 13 1HD PRO 2 2HD PRO 2 0.220 1.189 17.029 14 2HD PRO 2 1HD PRO 2 -0.938 2.431 17.550 15 H LEU 3 H LEU 3 -1.358 1.266 12.499 16 HA LEU 3 HA LEU 3 1.210 -0.067 12.045 17 1HB LEU 3 2HB LEU 3 -1.437 -0.195 10.567 18 2HB LEU 3 1HB LEU 3 -0.042 -1.211 10.207 19 HG LEU 3 HG LEU 3 -1.453 -1.076 12.885 20 1HD1 LEU 3 1HD1 LEU 3 -2.586 -2.208 10.817 21 2HD1 LEU 3 3HD1 LEU 3 -1.368 -3.459 11.052 22 3HD1 LEU 3 2HD1 LEU 3 -2.516 -3.091 12.340 23 1HD2 LEU 3 1HD2 LEU 3 1.150 -2.012 12.096 24 2HD2 LEU 3 3HD2 LEU 3 0.404 -2.071 13.692 25 3HD2 LEU 3 2HD2 LEU 3 0.164 -3.397 12.556 26 H SER 4 H SER 4 -0.987 1.777 9.925 27 HA SER 4 HA SER 4 -0.556 3.189 8.123 28 1HB SER 4 2HB SER 4 0.927 4.897 8.567 29 2HB SER 4 1HB SER 4 0.782 4.219 10.185 30 HG SER 4 HG SER 4 2.671 3.048 9.809 31 H CYS 5 H CYS 5 1.606 3.788 6.627 32 HA CYS 5 HA CYS 5 2.471 1.114 5.632 33 1HB CYS 5 2HB CYS 5 2.755 3.611 4.008 34 2HB CYS 5 1HB CYS 5 2.388 1.969 3.480 35 H GLY 6 H GLY 6 3.608 4.214 6.815 36 1HA GLY 6 2HA GLY 6 6.335 3.884 5.898 37 2HA GLY 6 1HA GLY 6 5.789 5.034 7.120 38 NH1 ARG 7 NH2 ARG 7 5.426 -1.705 11.636 39 NH2 ARG 7 NH1 ARG 7 4.141 -1.802 13.503 40 H ARG 7 H ARG 7 4.688 3.353 9.024 41 HA ARG 7 HA ARG 7 7.003 2.436 10.422 42 1HB ARG 7 2HB ARG 7 4.421 2.952 11.130 43 2HB ARG 7 1HB ARG 7 4.422 1.188 11.148 44 1HG ARG 7 2HG ARG 7 6.814 1.816 12.390 45 2HG ARG 7 1HG ARG 7 5.722 3.069 12.982 46 1HD ARG 7 2HD ARG 7 5.252 1.411 14.517 47 2HD ARG 7 1HD ARG 7 4.080 0.986 13.272 48 HE ARG 7 HE ARG 7 6.718 -0.380 13.623 49 1HH1 ARG 7 1HH2 ARG 7 6.178 -1.288 11.121 50 2HH1 ARG 7 2HH2 ARG 7 4.907 -2.463 11.236 51 1HH2 ARG 7 2HH1 ARG 7 3.908 -1.460 14.415 52 2HH2 ARG 7 1HH1 ARG 7 3.627 -2.567 13.110 53 H ASN 8 H ASN 8 4.549 0.694 8.513 54 HA ASN 8 HA ASN 8 5.744 -1.898 9.069 55 1HB ASN 8 2HB ASN 8 3.634 -0.920 7.157 56 2HB ASN 8 1HB ASN 8 4.271 -2.560 7.033 57 1HD2 ASN 8 2HD2 ASN 8 1.358 -2.141 9.568 58 2HD2 ASN 8 1HD2 ASN 8 1.574 -1.333 8.091 59 H GLY 9 H GLY 9 6.258 0.611 6.698 60 1HA GLY 9 2HA GLY 9 8.230 0.762 5.354 61 2HA GLY 9 1HA GLY 9 8.524 -0.954 5.633 62 H GLY 10 H GLY 10 5.381 0.256 4.635 63 1HA GLY 10 2HA GLY 10 5.741 -1.226 2.073 64 2HA GLY 10 1HA GLY 10 4.184 -0.876 2.828 65 H VAL 11 H VAL 11 4.907 -0.175 0.109 66 HA VAL 11 HA VAL 11 5.021 2.803 0.348 67 HB VAL 11 HB VAL 11 5.552 2.561 -2.209 68 1HG1 VAL 11 2HG1 VAL 11 7.330 2.072 0.156 69 2HG1 VAL 11 1HG1 VAL 11 8.015 1.964 -1.464 70 3HG1 VAL 11 3HG1 VAL 11 7.267 3.464 -0.922 71 1HG2 VAL 11 3HG2 VAL 11 5.041 0.020 -2.001 72 2HG2 VAL 11 2HG2 VAL 11 6.471 0.501 -2.913 73 3HG2 VAL 11 1HG2 VAL 11 6.637 -0.090 -1.260 74 H CYS 12 H CYS 12 3.623 4.008 -1.131 75 HA CYS 12 HA CYS 12 0.963 2.816 -1.284 76 1HB CYS 12 2HB CYS 12 2.071 5.506 -2.136 77 2HB CYS 12 1HB CYS 12 0.374 5.059 -2.292 78 H ILE 13 H ILE 13 1.113 1.151 -2.843 79 HA ILE 13 HA ILE 13 1.963 1.950 -5.580 80 HB ILE 13 HB ILE 13 1.176 -0.849 -4.853 81 1HG1 ILE 13 2HG1 ILE 13 3.688 0.602 -3.987 82 2HG1 ILE 13 1HG1 ILE 13 2.582 -0.341 -2.987 83 1HG2 ILE 13 1HG2 ILE 13 2.189 0.358 -7.110 84 2HG2 ILE 13 3HG2 ILE 13 3.647 -0.275 -6.349 85 3HG2 ILE 13 2HG2 ILE 13 2.317 -1.362 -6.748 86 1HD1 ILE 13 3HD1 ILE 13 3.303 -2.198 -4.852 87 2HD1 ILE 13 2HD1 ILE 13 4.785 -1.251 -4.732 88 3HD1 ILE 13 1HD1 ILE 13 4.102 -2.007 -3.293 89 HA PRO 14 HA PRO 14 -2.386 2.188 -6.479 90 1HB PRO 14 2HB PRO 14 -2.032 3.065 -9.060 91 2HB PRO 14 1HB PRO 14 -1.911 4.122 -7.642 92 1HG PRO 14 2HG PRO 14 0.268 3.036 -9.363 93 2HG PRO 14 1HG PRO 14 0.244 4.508 -8.378 94 1HD PRO 14 2HD PRO 14 1.506 2.064 -7.689 95 2HD PRO 14 1HD PRO 14 1.205 3.433 -6.597 96 H ILE 15 H ILE 15 -3.784 1.276 -8.317 97 HA ILE 15 HA ILE 15 -4.495 -0.595 -9.516 98 HB ILE 15 HB ILE 15 -1.603 -0.809 -10.398 99 1HG1 ILE 15 2HG1 ILE 15 -3.780 1.138 -11.168 100 2HG1 ILE 15 1HG1 ILE 15 -2.112 1.486 -10.712 101 1HG2 ILE 15 1HG2 ILE 15 -4.258 -1.454 -11.724 102 2HG2 ILE 15 3HG2 ILE 15 -2.683 -1.581 -12.507 103 3HG2 ILE 15 2HG2 ILE 15 -3.074 -2.625 -11.144 104 1HD1 ILE 15 3HD1 ILE 15 -1.613 -0.062 -12.835 105 2HD1 ILE 15 2HD1 ILE 15 -3.204 0.526 -13.316 106 3HD1 ILE 15 1HD1 ILE 15 -1.901 1.670 -12.999 107 NH1 ARG 16 NH1 ARG 16 -0.429 -8.477 -8.138 108 NH2 ARG 16 NH2 ARG 16 0.168 -9.394 -10.136 109 H ARG 16 H ARG 16 -1.523 -2.355 -9.541 110 HA ARG 16 HA ARG 16 -2.467 -3.907 -7.170 111 1HB ARG 16 2HB ARG 16 -1.594 -5.934 -8.316 112 2HB ARG 16 1HB ARG 16 -2.897 -5.172 -9.227 113 1HG ARG 16 2HG ARG 16 -1.541 -4.824 -10.992 114 2HG ARG 16 1HG ARG 16 -0.345 -4.023 -9.971 115 1HD ARG 16 2HD ARG 16 0.468 -6.129 -11.144 116 2HD ARG 16 1HD ARG 16 0.690 -6.109 -9.395 117 HE ARG 16 HE ARG 16 -1.761 -7.405 -10.462 118 1HH1 ARG 16 2HH1 ARG 16 -0.841 -7.725 -7.618 119 2HH1 ARG 16 1HH1 ARG 16 -0.058 -9.270 -7.654 120 1HH2 ARG 16 1HH2 ARG 16 0.211 -9.338 -11.136 121 2HH2 ARG 16 2HH2 ARG 16 0.542 -10.194 -9.666 122 H CYS 17 H CYS 17 -0.494 -5.425 -6.478 123 HA CYS 17 HA CYS 17 1.987 -3.761 -6.564 124 1HB CYS 17 2HB CYS 17 1.684 -5.346 -4.129 125 2HB CYS 17 1HB CYS 17 2.056 -3.631 -4.309 126 HA PRO 18 HA PRO 18 4.010 -7.512 -7.608 127 1HB PRO 18 2HB PRO 18 6.512 -6.967 -6.602 128 2HB PRO 18 1HB PRO 18 5.871 -6.230 -8.081 129 1HG PRO 18 2HG PRO 18 6.218 -5.017 -5.377 130 2HG PRO 18 1HG PRO 18 6.197 -4.233 -6.965 131 1HD PRO 18 2HD PRO 18 4.057 -4.277 -5.114 132 2HD PRO 18 1HD PRO 18 3.950 -3.800 -6.822 133 H VAL 19 H VAL 19 5.340 -9.331 -6.550 134 HA VAL 19 HA VAL 19 4.086 -10.141 -4.092 135 HB VAL 19 HB VAL 19 5.733 -12.029 -4.171 136 1HG1 VAL 19 1HG1 VAL 19 3.658 -11.396 -5.968 137 2HG1 VAL 19 3HG1 VAL 19 4.964 -12.033 -6.965 138 3HG1 VAL 19 2HG1 VAL 19 4.319 -12.996 -5.637 139 1HG2 VAL 19 1HG2 VAL 19 7.384 -10.275 -5.424 140 2HG2 VAL 19 3HG2 VAL 19 7.555 -12.023 -5.564 141 3HG2 VAL 19 2HG2 VAL 19 6.718 -11.116 -6.822 142 HA PRO 20 HA PRO 20 4.667 -11.585 -2.543 143 1HB PRO 20 2HB PRO 20 4.294 -11.353 0.169 144 2HB PRO 20 1HB PRO 20 5.662 -12.208 -0.564 145 1HG PRO 20 2HG PRO 20 5.615 -9.550 0.783 146 2HG PRO 20 1HG PRO 20 6.962 -10.683 0.583 147 1HD PRO 20 2HD PRO 20 6.515 -8.328 -0.939 148 2HD PRO 20 1HD PRO 20 7.687 -9.611 -1.307 149 H MET 21 H MET 21 4.150 -8.315 -2.428 150 HA MET 21 HA MET 21 2.228 -6.996 -2.405 151 1HB MET 21 2HB MET 21 1.474 -8.936 -3.911 152 2HB MET 21 1HB MET 21 0.651 -9.570 -2.487 153 1HG MET 21 2HG MET 21 -0.925 -7.905 -2.482 154 2HG MET 21 1HG MET 21 0.196 -6.696 -3.109 155 1HE MET 21 2HE MET 21 -2.872 -7.931 -3.649 156 2HE MET 21 1HE MET 21 -3.078 -8.654 -5.244 157 3HE MET 21 3HE MET 21 -2.320 -9.579 -3.937 158 NH1 ARG 22 NH1 ARG 22 4.172 -11.293 3.129 159 NH2 ARG 22 NH2 ARG 22 6.330 -10.965 3.765 160 H ARG 22 H ARG 22 3.200 -7.115 0.034 161 HA ARG 22 HA ARG 22 1.172 -8.211 1.884 162 1HB ARG 22 2HB ARG 22 3.849 -8.036 2.141 163 2HB ARG 22 1HB ARG 22 3.399 -6.502 2.885 164 1HG ARG 22 2HG ARG 22 2.098 -7.553 4.554 165 2HG ARG 22 1HG ARG 22 2.007 -9.066 3.652 166 1HD ARG 22 2HD ARG 22 4.303 -7.951 5.243 167 2HD ARG 22 1HD ARG 22 3.603 -9.568 5.290 168 HE ARG 22 HE ARG 22 5.406 -8.559 3.130 169 1HH1 ARG 22 2HH1 ARG 22 3.260 -10.926 2.939 170 2HH1 ARG 22 1HH1 ARG 22 4.348 -12.272 3.019 171 1HH2 ARG 22 1HH2 ARG 22 7.064 -10.346 4.058 172 2HH2 ARG 22 2HH2 ARG 22 6.517 -11.943 3.659 173 H GLN 23 H GLN 23 -0.616 -6.857 1.399 174 HA GLN 23 HA GLN 23 -0.379 -3.966 1.393 175 1HB GLN 23 2HB GLN 23 -2.237 -5.588 0.379 176 2HB GLN 23 1HB GLN 23 -2.994 -5.305 1.946 177 1HG GLN 23 2HG GLN 23 -2.214 -2.770 1.251 178 2HG GLN 23 1HG GLN 23 -2.623 -3.457 -0.321 179 1HE2 GLN 23 2HE2 GLN 23 -5.654 -3.506 2.471 180 2HE2 GLN 23 1HE2 GLN 23 -4.076 -3.885 2.969 181 H ILE 24 H ILE 24 -0.101 -2.766 3.191 182 HA ILE 24 HA ILE 24 -1.270 -3.787 5.749 183 HB ILE 24 HB ILE 24 0.595 -2.677 6.919 184 1HG1 ILE 24 2HG1 ILE 24 0.845 -1.266 4.515 185 2HG1 ILE 24 1HG1 ILE 24 1.937 -1.173 5.896 186 1HG2 ILE 24 1HG2 ILE 24 1.465 -4.542 4.689 187 2HG2 ILE 24 3HG2 ILE 24 2.417 -4.178 6.128 188 3HG2 ILE 24 2HG2 ILE 24 0.877 -5.024 6.280 189 1HD1 ILE 24 2HD1 ILE 24 2.205 -3.294 3.756 190 2HD1 ILE 24 1HD1 ILE 24 3.021 -1.736 3.654 191 3HD1 ILE 24 3HD1 ILE 24 3.389 -2.835 4.982 192 H GLY 25 H GLY 25 -2.492 -2.005 3.732 193 1HA GLY 25 2HA GLY 25 -3.956 -0.216 5.077 194 2HA GLY 25 1HA GLY 25 -2.420 0.653 5.027 195 H THR 26 H THR 26 -4.168 2.077 3.755 196 HA THR 26 HA THR 26 -3.699 1.461 0.883 197 HB THR 26 HB THR 26 -6.042 2.416 0.479 198 HG1 THR 26 HG1 THR 26 -6.153 3.151 2.741 199 1HG2 THR 26 1HG2 THR 26 -5.361 -0.237 1.682 200 2HG2 THR 26 3HG2 THR 26 -7.057 0.140 1.391 201 3HG2 THR 26 2HG2 THR 26 -5.913 0.143 0.052 202 H CYS 27 H CYS 27 -3.875 3.430 -0.497 203 HA CYS 27 HA CYS 27 -3.353 5.925 1.067 204 1HB CYS 27 2HB CYS 27 -2.009 5.153 -1.536 205 2HB CYS 27 1HB CYS 27 -1.647 6.553 -0.530 206 H PHE 28 H PHE 28 -4.297 7.781 0.270 207 HA PHE 28 HA PHE 28 -5.852 9.074 -0.900 208 1HB PHE 28 2HB PHE 28 -5.048 7.365 -3.267 209 2HB PHE 28 1HB PHE 28 -5.712 8.998 -3.305 210 HD1 PHE 28 HD2 PHE 28 -4.372 10.818 -1.968 211 HD2 PHE 28 HD1 PHE 28 -2.722 7.074 -3.278 212 HE1 PHE 28 HE2 PHE 28 -2.086 11.757 -1.772 213 HE2 PHE 28 HE1 PHE 28 -0.436 8.013 -3.082 214 HZ PHE 28 HZ PHE 28 -0.117 10.355 -2.329 215 H GLY 29 H GLY 29 -6.841 6.661 0.401 216 1HA GLY 29 2HA GLY 29 -9.135 5.937 0.499 217 2HA GLY 29 1HA GLY 29 -9.311 6.358 -1.206 218 NH1 ARG 30 NH1 ARG 30 -9.619 2.634 1.429 219 NH2 ARG 30 NH2 ARG 30 -9.530 0.451 2.058 220 H ARG 30 H ARG 30 -9.807 4.459 -2.232 221 HA ARG 30 HA ARG 30 -8.262 2.037 -1.469 222 1HB ARG 30 2HB ARG 30 -11.002 2.533 -2.274 223 2HB ARG 30 1HB ARG 30 -10.258 1.267 -3.251 224 1HG ARG 30 2HG ARG 30 -10.361 -0.188 -1.543 225 2HG ARG 30 1HG ARG 30 -9.505 0.936 -0.486 226 1HD ARG 30 2HD ARG 30 -12.091 2.011 -0.788 227 2HD ARG 30 1HD ARG 30 -12.332 0.283 -0.556 228 HE ARG 30 HE ARG 30 -12.149 1.239 1.691 229 1HH1 ARG 30 2HH1 ARG 30 -10.120 3.397 1.016 230 2HH1 ARG 30 1HH1 ARG 30 -8.689 2.778 1.775 231 1HH2 ARG 30 1HH2 ARG 30 -9.962 -0.451 2.122 232 2HH2 ARG 30 2HH2 ARG 30 -8.603 0.585 2.412 233 HA PRO 31 HA PRO 31 -7.582 2.650 -6.195 234 1HB PRO 31 2HB PRO 31 -6.243 5.007 -6.672 235 2HB PRO 31 1HB PRO 31 -7.997 4.818 -6.853 236 1HG PRO 31 2HG PRO 31 -6.467 6.174 -4.680 237 2HG PRO 31 1HG PRO 31 -8.107 6.495 -5.267 238 1HD PRO 31 2HD PRO 31 -7.464 5.085 -2.918 239 2HD PRO 31 1HD PRO 31 -9.043 5.078 -3.733 240 H VAL 32 H VAL 32 -5.397 4.239 -3.841 241 HA VAL 32 HA VAL 32 -3.183 2.567 -4.933 242 HB VAL 32 HB VAL 32 -2.893 4.886 -3.018 243 1HG1 VAL 32 3HG1 VAL 32 -1.039 3.138 -3.622 244 2HG1 VAL 32 2HG1 VAL 32 -0.971 4.002 -5.157 245 3HG1 VAL 32 1HG1 VAL 32 -0.636 4.854 -3.652 246 1HG2 VAL 32 1HG2 VAL 32 -3.697 4.909 -5.829 247 2HG2 VAL 32 3HG2 VAL 32 -3.658 6.235 -4.669 248 3HG2 VAL 32 2HG2 VAL 32 -2.200 5.797 -5.559 249 H LYS 33 H LYS 33 -2.017 1.227 -3.462 250 HA LYS 33 HA LYS 33 -3.257 1.007 -0.754 251 1HB LYS 33 2HB LYS 33 -2.427 -1.233 -2.616 252 2HB LYS 33 1HB LYS 33 -2.913 -1.463 -0.936 253 1HG LYS 33 2HG LYS 33 -5.123 -1.069 -1.375 254 2HG LYS 33 1HG LYS 33 -4.769 0.136 -2.613 255 1HD LYS 33 2HD LYS 33 -3.812 -2.423 -3.504 256 2HD LYS 33 1HD LYS 33 -5.493 -2.583 -2.998 257 1HE LYS 33 2HE LYS 33 -5.617 -1.929 -5.278 258 2HE LYS 33 1HE LYS 33 -5.935 -0.452 -4.371 259 1HZ LYS 33 1HZ LYS 33 -3.293 -1.252 -5.466 260 2HZ LYS 33 3HZ LYS 33 -4.332 -0.109 -6.161 261 3HZ LYS 33 2HZ LYS 33 -3.641 0.192 -4.643 262 H CYS 34 H CYS 34 -1.817 0.176 0.901 263 HA CYS 34 HA CYS 34 0.995 0.929 0.389 264 1HB CYS 34 2HB CYS 34 -0.440 0.097 2.931 265 2HB CYS 34 1HB CYS 34 1.242 0.620 2.848 266 H CYS 35 H CYS 35 1.391 -0.934 -1.031 267 HA CYS 35 HA CYS 35 1.292 -3.589 0.261 268 1HB CYS 35 2HB CYS 35 2.245 -2.852 -2.519 269 2HB CYS 35 1HB CYS 35 1.849 -4.466 -1.929 270 NH1 ARG 36 NH2 ARG 36 7.034 -6.807 5.466 271 NH2 ARG 36 NH1 ARG 36 6.558 -5.362 7.151 272 H ARG 36 H ARG 36 3.126 -4.778 0.773 273 HA ARG 36 HA ARG 36 5.679 -3.242 0.801 274 1HB ARG 36 2HB ARG 36 4.466 -4.463 2.876 275 2HB ARG 36 1HB ARG 36 5.403 -5.826 2.262 276 1HG ARG 36 2HG ARG 36 7.386 -4.911 2.891 277 2HG ARG 36 1HG ARG 36 6.894 -3.284 2.417 278 1HD ARG 36 2HD ARG 36 7.228 -3.567 4.898 279 2HD ARG 36 1HD ARG 36 5.619 -3.003 4.450 280 HE ARG 36 HE ARG 36 4.767 -5.254 4.917 281 1HH1 ARG 36 1HH2 ARG 36 6.941 -7.081 4.505 282 2HH1 ARG 36 2HH2 ARG 36 7.594 -7.356 6.086 283 1HH2 ARG 36 2HH1 ARG 36 6.102 -4.532 7.478 284 2HH2 ARG 36 1HH1 ARG 36 7.114 -5.906 7.781 285 H SER 37 H SER 37 7.551 -4.190 -0.100 286 HA SER 37 HA SER 37 7.010 -6.388 -2.017 287 1HB SER 37 2HB SER 37 9.714 -5.362 -2.075 288 2HB SER 37 1HB SER 37 8.479 -5.301 -3.332 289 HG SER 37 HG SER 37 8.826 -3.211 -2.796 290 CH2 TRP 38 CH2 TRP 38 9.779 -4.076 6.026 291 H TRP 38 HN TRP 38 7.484 -6.605 1.037 292 HA TRP 38 HA TRP 38 9.072 -9.026 0.909 293 1HB TRP 38 2HB TRP 38 10.725 -8.142 2.665 294 2HB TRP 38 1HB TRP 38 10.976 -7.585 1.012 295 HD1 TRP 38 HD1 TRP 38 10.174 -5.078 0.426 296 HE1 TRP 38 HE1 TRP 38 9.901 -3.002 1.929 297 HE3 TRP 38 HE3 TRP 38 10.125 -7.314 5.013 298 HZ2 TRP 38 HZ2 TRP 38 9.696 -2.372 4.712 299 HZ3 TRP 38 HZ3 TRP 38 9.893 -5.955 7.072 300 HH2 TRP 38 HH2 TRP 38 9.678 -3.488 6.927 Start of MODEL 20 Raw file had 300 H/Q atoms Start of MODEL 20 1 1H ALA 1 2H ALA 1 1.432 16.042 8.797 2 2H ALA 1 1H ALA 1 0.333 17.313 8.548 3 3H ALA 1 3H ALA 1 -0.006 16.116 9.700 4 HA ALA 1 HA ALA 1 -1.331 15.685 7.783 5 1HB ALA 1 2HB ALA 1 0.408 16.935 6.300 6 2HB ALA 1 1HB ALA 1 1.202 15.362 6.185 7 3HB ALA 1 3HB ALA 1 -0.450 15.559 5.602 8 HA PRO 2 HA PRO 2 -0.566 11.473 8.654 9 1HB PRO 2 2HB PRO 2 -2.023 10.305 6.631 10 2HB PRO 2 1HB PRO 2 -2.744 11.042 8.070 11 1HG PRO 2 2HG PRO 2 -2.638 12.081 5.282 12 2HG PRO 2 1HG PRO 2 -3.810 12.421 6.566 13 1HD PRO 2 2HD PRO 2 -1.701 14.120 5.769 14 2HD PRO 2 1HD PRO 2 -2.657 14.271 7.258 15 H LEU 3 H LEU 3 1.101 10.078 8.202 16 HA LEU 3 HA LEU 3 2.750 10.546 5.849 17 1HB LEU 3 2HB LEU 3 2.934 8.292 7.869 18 2HB LEU 3 1HB LEU 3 4.193 8.807 6.747 19 HG LEU 3 HG LEU 3 2.996 10.593 8.878 20 1HD1 LEU 3 3HD1 LEU 3 4.884 8.450 9.107 21 2HD1 LEU 3 2HD1 LEU 3 5.737 9.977 9.347 22 3HD1 LEU 3 1HD1 LEU 3 4.347 9.576 10.356 23 1HD2 LEU 3 1HD2 LEU 3 4.119 11.481 6.681 24 2HD2 LEU 3 3HD2 LEU 3 4.602 12.174 8.226 25 3HD2 LEU 3 2HD2 LEU 3 5.619 10.961 7.447 26 H SER 4 H SER 4 2.216 9.725 3.895 27 HA SER 4 HA SER 4 0.278 7.665 3.485 28 1HB SER 4 2HB SER 4 2.330 7.909 1.393 29 2HB SER 4 1HB SER 4 0.587 8.153 1.285 30 HG SER 4 HG SER 4 2.059 10.055 1.043 31 H CYS 5 H CYS 5 0.521 5.506 3.807 32 HA CYS 5 HA CYS 5 1.536 3.437 4.182 33 1HB CYS 5 2HB CYS 5 3.471 4.735 2.270 34 2HB CYS 5 1HB CYS 5 3.803 3.144 2.949 35 H GLY 6 H GLY 6 2.080 5.758 6.010 36 1HA GLY 6 2HA GLY 6 4.846 5.286 6.897 37 2HA GLY 6 1HA GLY 6 3.698 6.403 7.636 38 NH1 ARG 7 NH2 ARG 7 -1.295 0.308 9.634 39 NH2 ARG 7 NH1 ARG 7 -2.019 -0.354 11.685 40 H ARG 7 H ARG 7 1.644 5.071 8.502 41 HA ARG 7 HA ARG 7 2.652 3.378 10.615 42 1HB ARG 7 2HB ARG 7 0.395 4.850 10.327 43 2HB ARG 7 1HB ARG 7 -0.238 3.258 9.916 44 1HG ARG 7 2HG ARG 7 1.501 3.547 12.344 45 2HG ARG 7 1HG ARG 7 -0.185 4.059 12.434 46 1HD ARG 7 2HD ARG 7 0.826 1.309 11.649 47 2HD ARG 7 1HD ARG 7 -0.033 1.728 13.128 48 HE ARG 7 HE ARG 7 -1.859 2.489 11.293 49 1HH1 ARG 7 1HH2 ARG 7 -0.900 1.013 9.039 50 2HH1 ARG 7 2HH2 ARG 7 -1.519 -0.592 9.257 51 1HH2 ARG 7 2HH1 ARG 7 -2.178 -0.154 12.653 52 2HH2 ARG 7 1HH1 ARG 7 -2.245 -1.258 11.320 53 H ASN 8 H ASN 8 3.718 1.637 9.535 54 HA ASN 8 HA ASN 8 3.874 -0.438 8.453 55 1HB ASN 8 2HB ASN 8 0.996 -0.614 9.390 56 2HB ASN 8 1HB ASN 8 1.967 -1.971 8.832 57 1HD2 ASN 8 2HD2 ASN 8 3.816 -2.242 11.847 58 2HD2 ASN 8 1HD2 ASN 8 3.695 -2.739 10.228 59 H GLY 9 H GLY 9 3.800 1.222 6.522 60 1HA GLY 9 2HA GLY 9 1.523 0.402 4.765 61 2HA GLY 9 1HA GLY 9 2.258 1.999 4.684 62 H GLY 10 H GLY 10 4.821 1.780 4.428 63 1HA GLY 10 2HA GLY 10 6.632 0.592 3.328 64 2HA GLY 10 1HA GLY 10 5.434 -0.443 2.547 65 H VAL 11 H VAL 11 4.503 0.237 0.600 66 HA VAL 11 HA VAL 11 5.304 2.943 -0.373 67 HB VAL 11 HB VAL 11 6.870 1.412 -1.398 68 1HG1 VAL 11 2HG1 VAL 11 4.408 -0.195 -2.137 69 2HG1 VAL 11 1HG1 VAL 11 6.026 -0.511 -2.763 70 3HG1 VAL 11 3HG1 VAL 11 5.697 -0.684 -1.040 71 1HG2 VAL 11 2HG2 VAL 11 5.698 3.181 -2.822 72 2HG2 VAL 11 1HG2 VAL 11 6.439 1.850 -3.710 73 3HG2 VAL 11 3HG2 VAL 11 4.696 1.874 -3.453 74 H CYS 12 H CYS 12 3.736 3.976 -1.604 75 HA CYS 12 HA CYS 12 1.038 2.832 -1.487 76 1HB CYS 12 2HB CYS 12 2.158 5.470 -2.460 77 2HB CYS 12 1HB CYS 12 0.460 5.043 -2.653 78 H ILE 13 H ILE 13 1.031 1.103 -2.993 79 HA ILE 13 HA ILE 13 1.756 1.786 -5.797 80 HB ILE 13 HB ILE 13 0.975 -0.949 -4.798 81 1HG1 ILE 13 2HG1 ILE 13 3.686 0.407 -4.657 82 2HG1 ILE 13 1HG1 ILE 13 2.739 -0.200 -3.298 83 1HG2 ILE 13 1HG2 ILE 13 2.597 0.162 -7.097 84 2HG2 ILE 13 3HG2 ILE 13 2.645 -1.541 -6.647 85 3HG2 ILE 13 2HG2 ILE 13 1.130 -0.813 -7.178 86 1HD1 ILE 13 1HD1 ILE 13 2.883 -2.494 -4.322 87 2HD1 ILE 13 3HD1 ILE 13 4.002 -1.832 -5.513 88 3HD1 ILE 13 2HD1 ILE 13 4.436 -1.842 -3.802 89 HA PRO 14 HA PRO 14 -2.626 2.122 -6.486 90 1HB PRO 14 2HB PRO 14 -2.373 2.921 -9.104 91 2HB PRO 14 1HB PRO 14 -2.157 4.012 -7.725 92 1HG PRO 14 2HG PRO 14 -0.094 2.821 -9.517 93 2HG PRO 14 1HG PRO 14 -0.031 4.319 -8.574 94 1HD PRO 14 2HD PRO 14 1.199 1.861 -7.877 95 2HD PRO 14 1HD PRO 14 0.989 3.268 -6.812 96 H ILE 15 H ILE 15 -4.082 1.262 -8.388 97 HA ILE 15 HA ILE 15 -4.892 -0.647 -9.471 98 HB ILE 15 HB ILE 15 -2.046 -1.103 -10.386 99 1HG1 ILE 15 2HG1 ILE 15 -3.477 1.352 -10.541 100 2HG1 ILE 15 1HG1 ILE 15 -1.968 0.936 -11.343 101 1HG2 ILE 15 1HG2 ILE 15 -4.818 -1.643 -11.420 102 2HG2 ILE 15 3HG2 ILE 15 -3.480 -1.485 -12.555 103 3HG2 ILE 15 2HG2 ILE 15 -3.438 -2.734 -11.317 104 1HD1 ILE 15 1HD1 ILE 15 -3.338 -0.148 -13.167 105 2HD1 ILE 15 3HD1 ILE 15 -4.776 0.527 -12.395 106 3HD1 ILE 15 2HD1 ILE 15 -3.535 1.600 -13.045 107 NH1 ARG 16 NH2 ARG 16 -0.991 -8.777 -8.080 108 NH2 ARG 16 NH1 ARG 16 -0.966 -9.333 -10.287 109 H ARG 16 H ARG 16 -2.294 -2.749 -9.687 110 HA ARG 16 HA ARG 16 -2.907 -3.899 -7.002 111 1HB ARG 16 2HB ARG 16 -2.563 -6.163 -8.162 112 2HB ARG 16 1HB ARG 16 -4.070 -5.318 -8.509 113 1HG ARG 16 2HG ARG 16 -3.529 -4.999 -10.691 114 2HG ARG 16 1HG ARG 16 -1.856 -4.593 -10.311 115 1HD ARG 16 2HD ARG 16 -3.050 -7.374 -10.462 116 2HD ARG 16 1HD ARG 16 -1.875 -6.670 -11.571 117 HE ARG 16 HE ARG 16 -0.442 -6.516 -9.331 118 1HH1 ARG 16 1HH2 ARG 16 -1.033 -8.078 -7.362 119 2HH1 ARG 16 2HH2 ARG 16 -0.927 -9.744 -7.829 120 1HH2 ARG 16 2HH1 ARG 16 -0.990 -9.057 -11.250 121 2HH2 ARG 16 1HH1 ARG 16 -0.901 -10.303 -10.049 122 H CYS 17 H CYS 17 -1.126 -4.530 -5.847 123 HA CYS 17 HA CYS 17 1.500 -3.803 -6.866 124 1HB CYS 17 2HB CYS 17 1.066 -5.452 -4.388 125 2HB CYS 17 1HB CYS 17 2.279 -4.211 -4.692 126 HA PRO 18 HA PRO 18 2.725 -7.721 -8.403 127 1HB PRO 18 2HB PRO 18 5.402 -7.690 -7.774 128 2HB PRO 18 1HB PRO 18 4.690 -6.733 -9.085 129 1HG PRO 18 2HG PRO 18 5.635 -5.834 -6.401 130 2HG PRO 18 1HG PRO 18 5.526 -4.921 -7.916 131 1HD PRO 18 2HD PRO 18 3.704 -4.765 -5.761 132 2HD PRO 18 1HD PRO 18 3.431 -4.141 -7.402 133 H VAL 19 H VAL 19 3.526 -9.866 -7.745 134 HA VAL 19 HA VAL 19 2.686 -10.669 -5.144 135 HB VAL 19 HB VAL 19 3.987 -11.917 -7.481 136 1HG1 VAL 19 2HG1 VAL 19 4.366 -13.086 -4.709 137 2HG1 VAL 19 1HG1 VAL 19 4.693 -13.929 -6.220 138 3HG1 VAL 19 3HG1 VAL 19 5.647 -12.515 -5.777 139 1HG2 VAL 19 3HG2 VAL 19 1.569 -12.073 -5.984 140 2HG2 VAL 19 2HG2 VAL 19 1.977 -12.919 -7.476 141 3HG2 VAL 19 1HG2 VAL 19 2.336 -13.660 -5.917 142 HA PRO 20 HA PRO 20 3.104 -12.204 -3.720 143 1HB PRO 20 2HB PRO 20 3.258 -11.956 -0.988 144 2HB PRO 20 1HB PRO 20 4.203 -13.128 -1.922 145 1HG PRO 20 2HG PRO 20 5.099 -10.585 -0.649 146 2HG PRO 20 1HG PRO 20 6.034 -12.043 -1.020 147 1HD PRO 20 2HD PRO 20 6.044 -9.643 -2.519 148 2HD PRO 20 1HD PRO 20 6.702 -11.205 -3.048 149 H MET 21 H MET 21 3.723 -8.886 -3.054 150 HA MET 21 HA MET 21 2.297 -7.074 -2.695 151 1HB MET 21 2HB MET 21 1.021 -7.937 -4.571 152 2HB MET 21 1HB MET 21 0.231 -9.126 -3.539 153 1HG MET 21 2HG MET 21 -0.973 -7.447 -2.351 154 2HG MET 21 1HG MET 21 0.027 -6.156 -3.018 155 1HE MET 21 3HE MET 21 -1.996 -9.164 -3.811 156 2HE MET 21 2HE MET 21 -3.359 -8.092 -3.494 157 3HE MET 21 1HE MET 21 -3.103 -8.723 -5.118 158 NH1 ARG 22 NH1 ARG 22 0.575 -11.239 0.302 159 NH2 ARG 22 NH2 ARG 22 1.949 -12.752 1.293 160 H ARG 22 H ARG 22 2.768 -7.077 -0.396 161 HA ARG 22 HA ARG 22 0.712 -8.424 1.290 162 1HB ARG 22 2HB ARG 22 3.478 -8.125 1.607 163 2HB ARG 22 1HB ARG 22 2.778 -6.967 2.739 164 1HG ARG 22 2HG ARG 22 2.581 -8.766 4.115 165 2HG ARG 22 1HG ARG 22 1.163 -9.140 3.137 166 1HD ARG 22 2HD ARG 22 3.973 -10.205 2.729 167 2HD ARG 22 1HD ARG 22 2.566 -11.122 3.263 168 HE ARG 22 HE ARG 22 2.934 -10.028 0.507 169 1HH1 ARG 22 2HH1 ARG 22 0.375 -10.294 0.031 170 2HH1 ARG 22 1HH1 ARG 22 -0.075 -11.968 0.081 171 1HH2 ARG 22 1HH2 ARG 22 2.798 -12.965 1.780 172 2HH2 ARG 22 2HH2 ARG 22 1.302 -13.487 1.077 173 H GLN 23 H GLN 23 -1.005 -6.939 0.864 174 HA GLN 23 HA GLN 23 -0.682 -4.084 1.123 175 1HB GLN 23 2HB GLN 23 -2.622 -5.554 0.037 176 2HB GLN 23 1HB GLN 23 -3.328 -5.383 1.644 177 1HG GLN 23 2HG GLN 23 -2.344 -2.825 0.926 178 2HG GLN 23 1HG GLN 23 -3.209 -3.443 -0.481 179 1HE2 GLN 23 2HE2 GLN 23 -5.388 -3.213 3.012 180 2HE2 GLN 23 1HE2 GLN 23 -3.768 -3.716 3.087 181 H ILE 24 H ILE 24 -0.055 -3.226 3.040 182 HA ILE 24 HA ILE 24 -1.276 -4.343 5.527 183 HB ILE 24 HB ILE 24 0.677 -3.120 6.653 184 1HG1 ILE 24 2HG1 ILE 24 1.713 -3.142 3.798 185 2HG1 ILE 24 1HG1 ILE 24 1.226 -1.693 4.681 186 1HG2 ILE 24 3HG2 ILE 24 0.424 -5.655 5.822 187 2HG2 ILE 24 2HG2 ILE 24 1.790 -5.183 4.809 188 3HG2 ILE 24 1HG2 ILE 24 1.909 -5.063 6.565 189 1HD1 ILE 24 2HD1 ILE 24 3.292 -3.589 5.792 190 2HD1 ILE 24 1HD1 ILE 24 3.737 -2.291 4.685 191 3HD1 ILE 24 3HD1 ILE 24 2.995 -1.911 6.237 192 H GLY 25 H GLY 25 -1.552 -1.765 3.413 193 1HA GLY 25 2HA GLY 25 -3.194 -0.282 5.289 194 2HA GLY 25 1HA GLY 25 -1.696 0.566 4.898 195 H THR 26 H THR 26 -3.494 2.088 3.997 196 HA THR 26 HA THR 26 -3.926 1.343 1.138 197 HB THR 26 HB THR 26 -6.071 2.721 1.341 198 HG1 THR 26 HG1 THR 26 -5.972 3.737 3.221 199 1HG2 THR 26 1HG2 THR 26 -5.501 0.025 2.421 200 2HG2 THR 26 3HG2 THR 26 -7.053 0.715 2.893 201 3HG2 THR 26 2HG2 THR 26 -6.659 0.521 1.186 202 H CYS 27 H CYS 27 -4.288 3.369 -0.227 203 HA CYS 27 HA CYS 27 -2.942 5.759 0.931 204 1HB CYS 27 2HB CYS 27 -2.169 4.329 -1.623 205 2HB CYS 27 1HB CYS 27 -1.644 5.964 -1.230 206 H PHE 28 H PHE 28 -4.106 7.540 0.470 207 HA PHE 28 HA PHE 28 -5.707 8.940 -0.501 208 1HB PHE 28 2HB PHE 28 -5.077 7.470 -3.068 209 2HB PHE 28 1HB PHE 28 -5.652 9.127 -2.886 210 HD1 PHE 28 HD2 PHE 28 -4.119 10.621 -1.256 211 HD2 PHE 28 HD1 PHE 28 -2.798 7.166 -3.438 212 HE1 PHE 28 HE2 PHE 28 -1.776 11.417 -1.101 213 HE2 PHE 28 HE1 PHE 28 -0.455 7.963 -3.281 214 HZ PHE 28 HZ PHE 28 0.056 10.088 -2.113 215 H GLY 29 H GLY 29 -6.704 6.524 0.671 216 1HA GLY 29 2HA GLY 29 -9.008 5.829 0.784 217 2HA GLY 29 1HA GLY 29 -9.198 6.280 -0.911 218 NH1 ARG 30 NH1 ARG 30 -7.751 -1.056 -0.837 219 NH2 ARG 30 NH2 ARG 30 -8.650 -1.839 1.094 220 H ARG 30 H ARG 30 -9.830 4.364 -1.846 221 HA ARG 30 HA ARG 30 -8.273 1.928 -1.197 222 1HB ARG 30 2HB ARG 30 -10.876 2.252 -2.697 223 2HB ARG 30 1HB ARG 30 -10.101 0.714 -2.318 224 1HG ARG 30 2HG ARG 30 -10.920 2.763 -0.238 225 2HG ARG 30 1HG ARG 30 -11.886 1.354 -0.674 226 1HD ARG 30 2HD ARG 30 -9.103 1.352 0.531 227 2HD ARG 30 1HD ARG 30 -10.590 0.785 1.290 228 HE ARG 30 HE ARG 30 -10.542 -0.860 -0.820 229 1HH1 ARG 30 2HH1 ARG 30 -7.829 -0.503 -1.669 230 2HH1 ARG 30 1HH1 ARG 30 -6.907 -1.562 -0.652 231 1HH2 ARG 30 1HH2 ARG 30 -9.416 -1.884 1.739 232 2HH2 ARG 30 2HH2 ARG 30 -7.807 -2.346 1.286 233 HA PRO 31 HA PRO 31 -7.726 2.560 -5.941 234 1HB PRO 31 2HB PRO 31 -6.441 4.939 -6.463 235 2HB PRO 31 1HB PRO 31 -8.195 4.720 -6.593 236 1HG PRO 31 2HG PRO 31 -6.628 6.107 -4.467 237 2HG PRO 31 1HG PRO 31 -8.289 6.400 -5.009 238 1HD PRO 31 2HD PRO 31 -7.557 5.010 -2.677 239 2HD PRO 31 1HD PRO 31 -9.158 4.970 -3.444 240 H VAL 32 H VAL 32 -5.426 4.370 -3.852 241 HA VAL 32 HA VAL 32 -3.260 2.626 -4.899 242 HB VAL 32 HB VAL 32 -2.926 4.974 -3.027 243 1HG1 VAL 32 3HG1 VAL 32 -1.155 3.603 -5.071 244 2HG1 VAL 32 2HG1 VAL 32 -0.707 5.063 -4.190 245 3HG1 VAL 32 1HG1 VAL 32 -0.970 3.553 -3.318 246 1HG2 VAL 32 3HG2 VAL 32 -3.279 4.940 -6.029 247 2HG2 VAL 32 2HG2 VAL 32 -4.135 5.929 -4.847 248 3HG2 VAL 32 1HG2 VAL 32 -2.438 6.250 -5.203 249 H LYS 33 H LYS 33 -2.020 1.351 -3.391 250 HA LYS 33 HA LYS 33 -3.247 1.164 -0.672 251 1HB LYS 33 2HB LYS 33 -2.737 -0.994 -2.696 252 2HB LYS 33 1HB LYS 33 -2.673 -1.378 -0.977 253 1HG LYS 33 2HG LYS 33 -4.921 -1.760 -1.407 254 2HG LYS 33 1HG LYS 33 -4.968 -0.068 -0.914 255 1HD LYS 33 2HD LYS 33 -6.271 -0.499 -2.999 256 2HD LYS 33 1HD LYS 33 -4.962 0.654 -3.244 257 1HE LYS 33 2HE LYS 33 -3.944 -1.996 -3.670 258 2HE LYS 33 1HE LYS 33 -5.411 -1.792 -4.625 259 1HZ LYS 33 1HZ LYS 33 -4.355 0.457 -5.250 260 2HZ LYS 33 3HZ LYS 33 -2.901 -0.254 -4.736 261 3HZ LYS 33 2HZ LYS 33 -3.789 -0.958 -6.003 262 H CYS 34 H CYS 34 -1.826 0.273 0.950 263 HA CYS 34 HA CYS 34 1.005 0.945 0.437 264 1HB CYS 34 2HB CYS 34 -0.630 0.379 2.905 265 2HB CYS 34 1HB CYS 34 1.128 0.368 2.965 266 H CYS 35 H CYS 35 1.815 -0.808 -0.744 267 HA CYS 35 HA CYS 35 1.379 -3.521 0.396 268 1HB CYS 35 2HB CYS 35 2.351 -2.522 -2.282 269 2HB CYS 35 1HB CYS 35 2.552 -4.205 -1.792 270 NH1 ARG 36 NH1 ARG 36 7.392 -5.990 5.284 271 NH2 ARG 36 NH2 ARG 36 8.345 -4.351 6.537 272 H ARG 36 H ARG 36 3.106 -4.745 1.137 273 HA ARG 36 HA ARG 36 5.837 -3.630 0.891 274 1HB ARG 36 2HB ARG 36 4.371 -3.129 3.169 275 2HB ARG 36 1HB ARG 36 5.229 -4.609 3.598 276 1HG ARG 36 2HG ARG 36 7.351 -3.498 2.758 277 2HG ARG 36 1HG ARG 36 6.431 -1.998 2.648 278 1HD ARG 36 2HD ARG 36 7.754 -2.418 4.827 279 2HD ARG 36 1HD ARG 36 6.073 -1.907 4.984 280 HE ARG 36 HE ARG 36 5.492 -4.149 5.669 281 1HH1 ARG 36 2HH1 ARG 36 6.656 -6.304 4.677 282 2HH1 ARG 36 1HH1 ARG 36 8.129 -6.618 5.538 283 1HH2 ARG 36 1HH2 ARG 36 8.338 -3.413 6.886 284 2HH2 ARG 36 2HH2 ARG 36 9.086 -4.973 6.794 285 H SER 37 H SER 37 7.222 -5.393 2.402 286 HA SER 37 HA SER 37 8.084 -7.568 2.303 287 1HB SER 37 2HB SER 37 5.290 -8.635 2.144 288 2HB SER 37 1HB SER 37 6.648 -9.198 3.117 289 HG SER 37 HG SER 37 4.739 -7.794 4.010 290 CH2 TRP 38 CH2 TRP 38 9.037 -1.767 -0.158 291 H TRP 38 HN TRP 38 8.109 -6.380 -0.136 292 HA TRP 38 HA TRP 38 6.822 -8.220 -2.063 293 1HB TRP 38 2HB TRP 38 7.803 -6.652 -3.772 294 2HB TRP 38 1HB TRP 38 6.695 -5.874 -2.644 295 HD1 TRP 38 HD1 TRP 38 10.478 -6.386 -3.181 296 HE1 TRP 38 HE1 TRP 38 11.720 -4.377 -2.146 297 HE3 TRP 38 HE3 TRP 38 6.544 -3.903 -1.082 298 HZ2 TRP 38 HZ2 TRP 38 11.123 -2.025 -0.628 299 HZ3 TRP 38 HZ3 TRP 38 6.906 -1.785 0.151 300 HH2 TRP 38 HH2 TRP 38 9.188 -0.844 0.381 No H/Q in entry = 300
Contact the webmaster for help, if required. Wednesday, May 8, 2024 2:28:39 AM GMT (wattos1)