NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
651653 | 7jnn | 30784 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ALA 1 H ALA 1 -11.552 -12.988 8.647 2 HA ALA 1 HA ALA 1 -11.282 -10.931 7.618 3 HB1 ALA 1 1HB ALA 1 -8.483 -11.517 8.582 4 HB2 ALA 1 2HB ALA 1 -9.801 -10.868 9.561 5 HB3 ALA 1 3HB ALA 1 -9.141 -9.922 8.229 6 H LYS 2 H LYS 2 -10.912 -10.018 5.720 7 HA LYS 2 HA LYS 2 -9.341 -11.570 3.842 8 HB2 LYS 2 2HB LYS 2 -10.900 -10.547 2.119 9 HB3 LYS 2 1HB LYS 2 -11.567 -11.783 3.170 10 HG2 LYS 2 2HG LYS 2 -12.521 -9.934 4.590 11 HG3 LYS 2 1HG LYS 2 -12.006 -8.804 3.335 12 HD2 LYS 2 2HD LYS 2 -13.862 -11.144 2.905 13 HD3 LYS 2 1HD LYS 2 -14.379 -9.476 3.136 14 HE2 LYS 2 2HE LYS 2 -13.259 -8.794 1.123 15 HE3 LYS 2 1HE LYS 2 -12.551 -10.394 0.927 16 HZ1 LYS 2 1HZ LYS 2 -14.624 -11.312 0.431 17 HZ2 LYS 2 2HZ LYS 2 -14.530 -9.848 -0.447 18 HZ3 LYS 2 3HZ LYS 2 -15.469 -9.938 0.942 19 H HIS 3 H HIS 3 -7.495 -10.651 3.597 20 HA HIS 3 HA HIS 3 -7.293 -7.726 3.378 21 HB2 HIS 3 2HB HIS 3 -5.068 -9.707 3.956 22 HB3 HIS 3 1HB HIS 3 -4.982 -7.955 4.062 23 HD1 HIS 3 1HD HIS 3 -5.468 -10.900 6.104 24 HD2 HIS 3 2HD HIS 3 -6.686 -6.928 6.235 25 HE1 HIS 3 1HE HIS 3 -6.183 -10.479 8.475 26 H CYS 4 H CYS 4 -7.381 -7.303 1.231 27 HA CYS 4 HA CYS 4 -6.195 -9.210 -0.629 28 HB2 CYS 4 2HB CYS 4 -7.796 -6.710 -1.213 29 HB3 CYS 4 1HB CYS 4 -7.352 -7.962 -2.368 30 H GLY 5 H GLY 5 -4.039 -8.926 -0.566 31 HA2 GLY 5 2HA GLY 5 -2.934 -6.249 -0.467 32 HA3 GLY 5 1HA GLY 5 -2.044 -7.755 -0.348 33 H LYS 6 H LYS 6 -2.321 -5.152 -2.099 34 HA LYS 6 HA LYS 6 -2.340 -5.926 -4.817 35 HB2 LYS 6 2HB LYS 6 -2.622 -3.622 -4.081 36 HB3 LYS 6 1HB LYS 6 -1.049 -3.650 -3.322 37 HG2 LYS 6 2HG LYS 6 -0.951 -2.325 -5.309 38 HG3 LYS 6 1HG LYS 6 0.000 -3.785 -5.559 39 HD2 LYS 6 2HD LYS 6 -1.806 -4.736 -6.892 40 HD3 LYS 6 1HD LYS 6 -2.812 -3.322 -6.565 41 HE2 LYS 6 2HE LYS 6 -0.172 -3.273 -8.029 42 HE3 LYS 6 1HE LYS 6 -1.758 -3.221 -8.793 43 HZ1 LYS 6 1HZ LYS 6 -2.181 -1.082 -7.678 44 HZ2 LYS 6 2HZ LYS 6 -0.792 -1.011 -8.586 45 HZ3 LYS 6 3HZ LYS 6 -0.670 -1.148 -6.932 46 H HIS 7 H HIS 7 -0.674 -6.615 -6.102 47 HA HIS 7 HA HIS 7 1.741 -7.562 -4.926 48 HB2 HIS 7 2HB HIS 7 0.816 -8.693 -6.901 49 HB3 HIS 7 1HB HIS 7 0.918 -7.199 -7.824 50 HD1 HIS 7 1HD HIS 7 2.723 -7.551 -9.535 51 HD2 HIS 7 2HD HIS 7 3.744 -9.102 -5.817 52 HE1 HIS 7 1HE HIS 7 5.078 -8.369 -9.756 53 H SER 8 H SER 8 3.230 -6.192 -4.248 54 HA SER 8 HA SER 8 3.267 -3.534 -5.144 55 HB2 SER 8 2HB SER 8 5.150 -4.979 -3.296 56 HB3 SER 8 1HB SER 8 5.052 -3.230 -3.524 57 HG SER 8 HG SER 8 3.430 -3.190 -2.258 58 H LYS 9 H LYS 9 3.630 -3.853 -7.311 59 HA LYS 9 HA LYS 9 6.489 -4.061 -7.940 60 HB2 LYS 9 2HB LYS 9 5.825 -4.279 -10.299 61 HB3 LYS 9 1HB LYS 9 5.132 -5.558 -9.317 62 HG2 LYS 9 2HG LYS 9 2.983 -4.408 -9.349 63 HG3 LYS 9 1HG LYS 9 3.693 -3.099 -10.292 64 HD2 LYS 9 2HD LYS 9 3.681 -5.964 -11.236 65 HD3 LYS 9 1HD LYS 9 2.352 -4.866 -11.571 66 HE2 LYS 9 2HE LYS 9 3.773 -4.911 -13.511 67 HE3 LYS 9 1HE LYS 9 3.999 -3.360 -12.731 68 HZ1 LYS 9 1HZ LYS 9 6.154 -4.100 -11.906 69 HZ2 LYS 9 2HZ LYS 9 6.070 -4.402 -13.528 70 HZ3 LYS 9 3HZ LYS 9 5.881 -5.664 -12.455 71 H SER 10 H SER 10 4.451 -1.946 -6.905 72 HA SER 10 HA SER 10 5.070 0.258 -8.628 73 HB2 SER 10 2HB SER 10 3.771 1.452 -6.765 74 HB3 SER 10 1HB SER 10 2.868 0.251 -7.692 75 HG SER 10 HG SER 10 4.117 -0.111 -5.186 76 H TRP 11 H TRP 11 7.170 0.851 -8.456 77 HA TRP 11 HA TRP 11 8.605 0.348 -6.051 78 HB2 TRP 11 2HB TRP 11 9.620 0.092 -8.339 79 HB3 TRP 11 1HB TRP 11 9.560 1.845 -8.501 80 HD1 TRP 11 HD TRP 11 11.306 -0.898 -6.482 81 HE1 TRP 11 1HE TRP 11 13.475 0.070 -5.458 82 HE3 TRP 11 3HE TRP 11 10.716 3.979 -7.854 83 HZ2 TRP 11 2HZ TRP 11 14.755 2.592 -5.292 84 HZ3 TRP 11 3HZ TRP 11 12.450 5.602 -7.233 85 HH2 TRP 11 HH TRP 11 14.421 4.921 -5.982 86 H ASN 12 H ASN 12 9.307 1.733 -4.610 87 HA ASN 12 HA ASN 12 8.782 4.577 -4.852 88 HB2 ASN 12 2HB ASN 12 6.816 3.600 -3.700 89 HB3 ASN 12 1HB ASN 12 7.881 2.795 -2.563 90 HD21 ASN 12 1HD2 ASN 12 7.015 3.778 -0.793 91 HD22 ASN 12 2HD2 ASN 12 7.195 5.462 -0.447 92 H GLY 13 H GLY 13 10.245 5.729 -3.395 93 HA2 GLY 13 2HA GLY 13 12.795 4.523 -3.330 94 HA3 GLY 13 1HA GLY 13 12.364 6.066 -2.612 95 H LYS 14 H LYS 14 11.203 5.918 -0.509 96 HA LYS 14 HA LYS 14 12.373 3.729 1.068 97 HB2 LYS 14 2HB LYS 14 13.192 6.089 1.508 98 HB3 LYS 14 1HB LYS 14 11.551 6.458 2.023 99 HG2 LYS 14 2HG LYS 14 12.723 6.059 3.995 100 HG3 LYS 14 1HG LYS 14 11.788 4.594 3.707 101 HD2 LYS 14 2HD LYS 14 13.950 3.878 4.366 102 HD3 LYS 14 1HD LYS 14 13.872 3.640 2.622 103 HE2 LYS 14 2HE LYS 14 16.002 4.627 3.250 104 HE3 LYS 14 1HE LYS 14 15.072 5.765 2.285 105 HZ1 LYS 14 1HZ LYS 14 15.257 5.806 5.256 106 HZ2 LYS 14 2HZ LYS 14 14.479 6.967 4.306 107 HZ3 LYS 14 3HZ LYS 14 16.145 6.777 4.217 108 H CYS 15 H CYS 15 10.977 2.601 2.361 109 HA CYS 15 HA CYS 15 8.162 3.092 1.927 110 HB2 CYS 15 2HB CYS 15 9.106 0.810 1.707 111 HB3 CYS 15 1HB CYS 15 9.542 0.862 3.407 112 H PHE 16 H PHE 16 6.878 4.042 3.345 113 HA PHE 16 HA PHE 16 7.472 3.930 6.198 114 HB2 PHE 16 2HB PHE 16 6.583 6.400 4.665 115 HB3 PHE 16 1HB PHE 16 6.575 6.264 6.415 116 HD1 PHE 16 1HD PHE 16 8.475 7.121 3.519 117 HD2 PHE 16 2HD PHE 16 8.802 5.900 7.584 118 HE1 PHE 16 1HE PHE 16 10.780 7.971 3.590 119 HE2 PHE 16 2HE PHE 16 11.107 6.744 7.655 120 HZ PHE 16 HZ PHE 16 12.097 7.781 5.665 121 H HIS 17 H HIS 17 5.701 3.254 7.262 122 HA HIS 17 HA HIS 17 3.502 2.160 6.017 123 HB2 HIS 17 2HB HIS 17 4.118 1.546 8.298 124 HB3 HIS 17 1HB HIS 17 3.703 3.156 8.866 125 HD1 HIS 17 1HD HIS 17 2.092 -0.085 7.787 126 HD2 HIS 17 2HD HIS 17 1.024 3.601 9.379 127 HE1 HIS 17 1HE HIS 17 -0.332 -0.297 8.491 128 H LYS 18 H LYS 18 3.539 5.310 7.684 129 HA LYS 18 HA LYS 18 0.839 5.911 7.217 130 HB2 LYS 18 2HB LYS 18 2.282 7.052 8.884 131 HB3 LYS 18 1HB LYS 18 3.126 7.854 7.571 132 HG2 LYS 18 2HG LYS 18 1.066 8.997 6.932 133 HG3 LYS 18 1HG LYS 18 0.203 8.184 8.239 134 HD2 LYS 18 2HD LYS 18 1.787 9.230 9.851 135 HD3 LYS 18 1HD LYS 18 2.499 10.125 8.514 136 HE2 LYS 18 2HE LYS 18 -0.370 10.283 9.430 137 HE3 LYS 18 1HE LYS 18 0.877 11.475 9.754 138 HZ1 LYS 18 1HZ LYS 18 -0.176 10.764 7.057 139 HZ2 LYS 18 2HZ LYS 18 1.013 11.932 7.377 140 HZ3 LYS 18 3HZ LYS 18 -0.550 12.120 7.966 141 H LYS 19 H LYS 19 3.725 6.799 5.397 142 HA LYS 19 HA LYS 19 2.275 8.309 3.472 143 HB2 LYS 19 2HB LYS 19 5.089 7.235 3.414 144 HB3 LYS 19 1HB LYS 19 4.414 8.302 2.188 145 HG2 LYS 19 2HG LYS 19 4.022 10.017 3.863 146 HG3 LYS 19 1HG LYS 19 4.673 8.953 5.110 147 HD2 LYS 19 2HD LYS 19 6.833 8.967 4.044 148 HD3 LYS 19 1HD LYS 19 6.192 9.913 2.699 149 HE2 LYS 19 2HE LYS 19 7.414 11.342 4.237 150 HE3 LYS 19 1HE LYS 19 5.707 11.752 4.221 151 HZ1 LYS 19 1HZ LYS 19 6.677 11.728 6.437 152 HZ2 LYS 19 2HZ LYS 19 7.013 10.087 6.314 153 HZ3 LYS 19 3HZ LYS 19 5.415 10.626 6.317 154 H CYS 20 H CYS 20 3.263 4.981 3.684 155 HA CYS 20 HA CYS 20 2.664 4.217 1.038 156 HB2 CYS 20 2HB CYS 20 3.937 2.788 2.604 157 HB3 CYS 20 1HB CYS 20 2.513 2.629 3.620 158 H ASN 21 H ASN 21 0.812 4.354 4.036 159 HA ASN 21 HA ASN 21 -1.614 3.301 3.185 160 HB2 ASN 21 2HB ASN 21 -0.900 3.837 5.544 161 HB3 ASN 21 1HB ASN 21 -1.209 5.531 5.186 162 HD21 ASN 21 1HD2 ASN 21 -3.387 6.223 4.929 163 HD22 ASN 21 2HD2 ASN 21 -4.670 5.219 5.475 164 H HIS 22 H HIS 22 -0.545 6.653 3.410 165 HA HIS 22 HA HIS 22 -2.763 7.899 2.256 166 HB2 HIS 22 2HB HIS 22 0.118 8.728 2.431 167 HB3 HIS 22 1HB HIS 22 -1.052 9.715 1.575 168 HD1 HIS 22 1HD HIS 22 -2.268 11.387 2.975 169 HD2 HIS 22 2HD HIS 22 -0.584 8.345 5.239 170 HE1 HIS 22 1HE HIS 22 -2.595 12.059 5.383 171 H TRP 23 H TRP 23 0.269 6.892 0.667 172 HA TRP 23 HA TRP 23 -0.435 7.763 -1.882 173 HB2 TRP 23 2HB TRP 23 1.864 7.159 -1.335 174 HB3 TRP 23 1HB TRP 23 1.403 5.463 -1.168 175 HD1 TRP 23 HD TRP 23 1.265 4.034 -3.378 176 HE1 TRP 23 1HE TRP 23 1.732 4.520 -5.859 177 HE3 TRP 23 3HE TRP 23 1.763 9.110 -3.115 178 HZ2 TRP 23 2HZ TRP 23 2.251 6.796 -7.503 179 HZ3 TRP 23 3HZ TRP 23 2.250 10.361 -5.175 180 HH2 TRP 23 HH TRP 23 2.484 9.224 -7.313 181 H CYS 24 H CYS 24 -0.682 4.475 -0.540 182 HA CYS 24 HA CYS 24 -1.841 3.313 -2.769 183 HB2 CYS 24 2HB CYS 24 -2.001 2.629 0.149 184 HB3 CYS 24 1HB CYS 24 -2.723 1.605 -1.077 185 H MET 25 H MET 25 -3.408 4.941 -0.052 186 HA MET 25 HA MET 25 -6.066 4.365 -0.711 187 HB2 MET 25 2HB MET 25 -5.351 5.243 1.456 188 HB3 MET 25 1HB MET 25 -4.871 6.754 0.706 189 HG2 MET 25 2HG MET 25 -7.192 7.212 0.133 190 HG3 MET 25 1HG MET 25 -7.672 5.678 0.859 191 HE1 MET 25 1HE MET 25 -5.861 5.526 3.477 192 HE2 MET 25 2HE MET 25 -7.583 5.157 3.434 193 HE3 MET 25 3HE MET 25 -6.950 6.267 4.648 194 H GLU 26 H GLU 26 -3.995 7.084 -1.549 195 HA GLU 26 HA GLU 26 -5.925 8.560 -3.030 196 HB2 GLU 26 2HB GLU 26 -3.939 9.487 -1.897 197 HB3 GLU 26 1HB GLU 26 -2.914 8.642 -3.040 198 HG2 GLU 26 2HG GLU 26 -4.057 9.954 -4.844 199 HG3 GLU 26 1HG GLU 26 -4.773 10.929 -3.556 200 H LYS 27 H LYS 27 -3.369 6.315 -3.828 201 HA LYS 27 HA LYS 27 -3.272 6.654 -6.605 202 HB2 LYS 27 2HB LYS 27 -1.422 5.766 -5.336 203 HB3 LYS 27 1HB LYS 27 -2.377 4.394 -4.829 204 HG2 LYS 27 2HG LYS 27 -0.735 3.793 -6.511 205 HG3 LYS 27 1HG LYS 27 -2.366 3.523 -7.100 206 HD2 LYS 27 2HD LYS 27 -2.259 5.574 -8.397 207 HD3 LYS 27 1HD LYS 27 -0.665 5.936 -7.730 208 HE2 LYS 27 2HE LYS 27 -0.504 4.982 -9.982 209 HE3 LYS 27 1HE LYS 27 0.252 3.944 -8.777 210 HZ1 LYS 27 1HZ LYS 27 -1.050 2.696 -10.364 211 HZ2 LYS 27 2HZ LYS 27 -2.433 3.540 -9.991 212 HZ3 LYS 27 3HZ LYS 27 -1.737 2.505 -8.840 213 H GLU 28 H GLU 28 -4.805 4.007 -4.723 214 HA GLU 28 HA GLU 28 -6.446 3.434 -7.104 215 HB2 GLU 28 2HB GLU 28 -4.507 1.569 -5.805 216 HB3 GLU 28 1HB GLU 28 -5.903 0.930 -6.656 217 HG2 GLU 28 2HG GLU 28 -5.198 1.860 -8.700 218 HG3 GLU 28 1HG GLU 28 -4.004 2.880 -7.923 219 H ASP 29 H ASP 29 -6.946 4.501 -4.423 220 HA ASP 29 HA ASP 29 -8.343 4.357 -2.682 221 HB2 ASP 29 2HB ASP 29 -10.016 4.312 -4.575 222 HB3 ASP 29 1HB ASP 29 -10.030 2.558 -4.458 223 H ALA 30 H ALA 30 -6.414 3.039 -2.062 224 HA ALA 30 HA ALA 30 -7.162 0.334 -1.348 225 HB1 ALA 30 1HB ALA 30 -4.929 0.173 -0.376 226 HB2 ALA 30 2HB ALA 30 -4.682 1.893 -0.685 227 HB3 ALA 30 3HB ALA 30 -4.848 0.771 -2.039 228 H LYS 31 H LYS 31 -7.331 -0.294 0.738 229 HA LYS 31 HA LYS 31 -8.847 1.567 2.318 230 HB2 LYS 31 2HB LYS 31 -7.785 -1.144 3.083 231 HB3 LYS 31 1HB LYS 31 -9.054 -0.263 3.909 232 HG2 LYS 31 2HG LYS 31 -9.163 -1.520 1.175 233 HG3 LYS 31 1HG LYS 31 -9.988 -2.062 2.632 234 HD2 LYS 31 2HD LYS 31 -11.662 -1.014 1.682 235 HD3 LYS 31 1HD LYS 31 -11.000 0.382 2.518 236 HE2 LYS 31 2HE LYS 31 -9.679 0.951 0.428 237 HE3 LYS 31 1HE LYS 31 -10.547 -0.324 -0.404 238 HZ1 LYS 31 1HZ LYS 31 -11.517 1.813 -0.881 239 HZ2 LYS 31 2HZ LYS 31 -11.714 2.152 0.741 240 HZ3 LYS 31 3HZ LYS 31 -12.616 0.905 0.025 241 H TYR 32 H TYR 32 -5.724 0.070 2.468 242 HA TYR 32 HA TYR 32 -4.637 2.139 4.036 243 HB2 TYR 32 2HB TYR 32 -3.883 0.589 5.873 244 HB3 TYR 32 1HB TYR 32 -5.607 0.926 5.882 245 HD1 TYR 32 1HD TYR 32 -3.062 -1.615 5.705 246 HD2 TYR 32 2HD TYR 32 -7.190 -0.851 5.026 247 HE1 TYR 32 1HE TYR 32 -3.507 -4.014 5.720 248 HE2 TYR 32 2HE TYR 32 -7.671 -3.203 5.022 249 HH TYR 32 HH TYR 32 -6.411 -5.315 4.609 250 H GLY 33 H GLY 33 -2.317 1.591 4.434 251 HA2 GLY 33 2HA GLY 33 -1.275 -0.214 2.385 252 HA3 GLY 33 1HA GLY 33 -0.607 1.406 2.623 253 H SER 34 H SER 34 0.490 -1.359 3.047 254 HA SER 34 HA SER 34 1.381 -0.879 5.790 255 HB2 SER 34 2HB SER 34 -0.310 -2.715 5.760 256 HB3 SER 34 1HB SER 34 0.695 -3.583 4.604 257 HG SER 34 HG SER 34 1.263 -2.922 7.278 258 H CYS 35 H CYS 35 3.548 -1.474 6.153 259 HA CYS 35 HA CYS 35 5.069 -1.697 3.693 260 HB2 CYS 35 2HB CYS 35 5.554 0.091 5.526 261 HB3 CYS 35 1HB CYS 35 6.189 -1.282 6.442 262 H SER 36 H SER 36 5.705 -3.617 3.166 263 HA SER 36 HA SER 36 6.379 -5.521 5.253 264 HB2 SER 36 2HB SER 36 4.034 -5.961 4.430 265 HB3 SER 36 1HB SER 36 4.694 -6.180 2.813 266 HG SER 36 HG SER 36 5.394 -7.691 5.103 267 H HIS 37 H HIS 37 8.301 -6.348 4.839 268 HA HIS 37 HA HIS 37 10.270 -6.890 3.877 269 HB2 HIS 37 2HB HIS 37 8.806 -6.698 1.217 270 HB3 HIS 37 1HB HIS 37 10.415 -7.360 1.437 271 HD1 HIS 37 1HD HIS 37 10.501 -9.692 2.794 272 HD2 HIS 37 2HD HIS 37 6.760 -8.383 1.563 273 HE1 HIS 37 1HE HIS 37 8.979 -11.696 2.969 274 H GLY 38 H GLY 38 9.161 -4.011 4.125 275 HA2 GLY 38 2HA GLY 38 10.176 -1.968 3.842 276 HA3 GLY 38 1HA GLY 38 11.429 -2.752 2.882 277 H ASP 39 H ASP 39 8.251 -3.526 1.978 278 HA ASP 39 HA ASP 39 8.309 -1.553 -0.170 279 HB2 ASP 39 2HB ASP 39 7.426 -4.433 -0.249 280 HB3 ASP 39 1HB ASP 39 6.807 -3.269 -1.405 281 H CYS 40 H CYS 40 6.390 -0.743 -0.842 282 HA CYS 40 HA CYS 40 4.434 -0.439 1.247 283 HB2 CYS 40 2HB CYS 40 5.262 1.515 0.024 284 HB3 CYS 40 1HB CYS 40 4.711 0.819 -1.491 285 H TYR 41 H TYR 41 2.924 -1.970 1.382 286 HA TYR 41 HA TYR 41 1.860 -3.167 -1.060 287 HB2 TYR 41 2HB TYR 41 1.960 -4.100 1.792 288 HB3 TYR 41 1HB TYR 41 0.784 -4.769 0.673 289 HD1 TYR 41 1HD TYR 41 1.378 -6.495 -0.775 290 HD2 TYR 41 2HD TYR 41 4.458 -4.307 1.193 291 HE1 TYR 41 1HE TYR 41 3.026 -8.117 -1.562 292 HE2 TYR 41 2HE TYR 41 6.105 -5.928 0.419 293 HH TYR 41 HH TYR 41 5.390 -8.252 -1.974 294 H CYS 42 H CYS 42 0.024 -2.479 -1.738 295 HA CYS 42 HA CYS 42 -1.657 -0.824 -0.047 296 HB2 CYS 42 2HB CYS 42 -2.045 -1.618 -2.943 297 HB3 CYS 42 1HB CYS 42 -2.868 -0.326 -2.088 298 H TYR 43 H TYR 43 -3.542 -1.577 0.868 299 HA TYR 43 HA TYR 43 -4.343 -4.241 -0.006 300 HB2 TYR 43 2HB TYR 43 -4.535 -2.976 2.715 301 HB3 TYR 43 1HB TYR 43 -5.419 -4.435 2.280 302 HD1 TYR 43 1HD TYR 43 -1.976 -3.035 2.432 303 HD2 TYR 43 2HD TYR 43 -4.403 -6.517 2.449 304 HE1 TYR 43 1HE TYR 43 -0.022 -4.368 2.926 305 HE2 TYR 43 2HE TYR 43 -2.443 -7.889 2.963 306 HH TYR 43 HH TYR 43 -0.013 -7.765 2.700 307 H TYR 44 H TYR 44 -6.168 -4.556 -0.819 308 HA TYR 44 HA TYR 44 -8.129 -2.365 -0.874 309 HB2 TYR 44 2HB TYR 44 -7.894 -4.733 -2.743 310 HB3 TYR 44 1HB TYR 44 -8.917 -3.321 -2.953 311 HD1 TYR 44 1HD TYR 44 -6.041 -4.818 -4.068 312 HD2 TYR 44 2HD TYR 44 -7.472 -1.035 -2.807 313 HE1 TYR 44 1HE TYR 44 -4.245 -3.751 -5.298 314 HE2 TYR 44 2HE TYR 44 -5.697 0.076 -4.009 315 HH TYR 44 HH TYR 44 -3.461 -0.410 -4.954 316 H HIS 45 H HIS 45 -10.401 -3.475 -1.349 317 HA HIS 45 HA HIS 45 -10.653 -5.753 0.454 318 HB2 HIS 45 2HB HIS 45 -11.432 -3.586 1.508 319 HB3 HIS 45 1HB HIS 45 -12.641 -3.475 0.236 320 HD1 HIS 45 1HD HIS 45 -11.948 -5.094 3.493 321 HD2 HIS 45 2HD HIS 45 -14.671 -5.473 0.375 322 HE1 HIS 45 1HE HIS 45 -13.850 -6.492 4.389 323 H CYS 46 H CYS 46 -11.150 -7.356 -0.813 324 HA CYS 46 HA CYS 46 -12.214 -7.110 -3.390 325 HB2 CYS 46 2HB CYS 46 -11.976 -9.520 -1.597 326 HB3 CYS 46 1HB CYS 46 -12.246 -9.554 -3.338 Start of MODEL 2 1 H1 ALA 1 H ALA 1 -15.201 -10.452 6.733 2 HA ALA 1 HA ALA 1 -14.332 -9.728 4.324 3 HB1 ALA 1 1HB ALA 1 -13.074 -7.899 5.330 4 HB2 ALA 1 2HB ALA 1 -13.071 -8.742 6.879 5 HB3 ALA 1 3HB ALA 1 -14.591 -8.168 6.189 6 H LYS 2 H LYS 2 -12.430 -9.624 3.138 7 HA LYS 2 HA LYS 2 -10.094 -10.907 4.235 8 HB2 LYS 2 2HB LYS 2 -9.833 -12.338 2.183 9 HB3 LYS 2 1HB LYS 2 -11.132 -12.799 3.263 10 HG2 LYS 2 2HG LYS 2 -12.729 -11.652 1.719 11 HG3 LYS 2 1HG LYS 2 -11.382 -11.403 0.602 12 HD2 LYS 2 2HD LYS 2 -11.003 -13.816 0.512 13 HD3 LYS 2 1HD LYS 2 -12.320 -14.072 1.648 14 HE2 LYS 2 2HE LYS 2 -13.093 -14.551 -0.577 15 HE3 LYS 2 1HE LYS 2 -13.880 -13.091 0.004 16 HZ1 LYS 2 1HZ LYS 2 -12.493 -11.751 -1.379 17 HZ2 LYS 2 2HZ LYS 2 -13.059 -13.029 -2.320 18 HZ3 LYS 2 3HZ LYS 2 -11.488 -13.070 -1.736 19 H HIS 3 H HIS 3 -8.402 -9.775 3.857 20 HA HIS 3 HA HIS 3 -8.556 -7.574 2.000 21 HB2 HIS 3 2HB HIS 3 -6.486 -8.305 4.068 22 HB3 HIS 3 1HB HIS 3 -6.348 -6.922 2.991 23 HD1 HIS 3 1HD HIS 3 -7.579 -7.838 6.271 24 HD2 HIS 3 2HD HIS 3 -8.603 -5.068 3.345 25 HE1 HIS 3 1HE HIS 3 -8.914 -6.060 7.444 26 H CYS 4 H CYS 4 -7.293 -7.232 0.344 27 HA CYS 4 HA CYS 4 -5.541 -9.399 -0.551 28 HB2 CYS 4 2HB CYS 4 -7.318 -7.535 -2.127 29 HB3 CYS 4 1HB CYS 4 -6.174 -8.662 -2.855 30 H GLY 5 H GLY 5 -3.532 -8.723 -0.328 31 HA2 GLY 5 2HA GLY 5 -2.909 -5.912 -0.389 32 HA3 GLY 5 1HA GLY 5 -1.796 -7.231 -0.049 33 H LYS 6 H LYS 6 -2.572 -4.936 -2.191 34 HA LYS 6 HA LYS 6 -1.999 -6.352 -4.592 35 HB2 LYS 6 2HB LYS 6 -3.401 -4.384 -4.589 36 HB3 LYS 6 1HB LYS 6 -2.061 -3.440 -3.929 37 HG2 LYS 6 2HG LYS 6 -0.970 -3.352 -5.965 38 HG3 LYS 6 1HG LYS 6 -1.829 -4.762 -6.601 39 HD2 LYS 6 2HD LYS 6 -3.876 -3.517 -6.771 40 HD3 LYS 6 1HD LYS 6 -3.166 -2.140 -5.938 41 HE2 LYS 6 2HE LYS 6 -2.018 -3.154 -8.503 42 HE3 LYS 6 1HE LYS 6 -3.412 -2.078 -8.507 43 HZ1 LYS 6 1HZ LYS 6 -0.786 -1.464 -7.236 44 HZ2 LYS 6 2HZ LYS 6 -2.132 -0.463 -7.292 45 HZ3 LYS 6 3HZ LYS 6 -1.325 -0.835 -8.708 46 H HIS 7 H HIS 7 -0.182 -6.883 -5.251 47 HA HIS 7 HA HIS 7 2.048 -6.799 -3.620 48 HB2 HIS 7 2HB HIS 7 1.751 -7.653 -6.494 49 HB3 HIS 7 1HB HIS 7 3.153 -7.954 -5.480 50 HD1 HIS 7 1HD HIS 7 -0.281 -9.180 -6.182 51 HD2 HIS 7 2HD HIS 7 2.754 -9.907 -3.443 52 HE1 HIS 7 1HE HIS 7 -0.888 -11.344 -5.018 53 H SER 8 H SER 8 3.932 -5.781 -3.764 54 HA SER 8 HA SER 8 3.948 -3.211 -4.910 55 HB2 SER 8 2HB SER 8 5.090 -3.634 -2.824 56 HB3 SER 8 1HB SER 8 6.104 -4.858 -3.583 57 HG SER 8 HG SER 8 7.399 -3.223 -3.751 58 H LYS 9 H LYS 9 5.204 -2.464 -6.537 59 HA LYS 9 HA LYS 9 5.775 -4.294 -8.719 60 HB2 LYS 9 2HB LYS 9 6.216 -1.321 -8.496 61 HB3 LYS 9 1HB LYS 9 6.204 -2.261 -9.978 62 HG2 LYS 9 2HG LYS 9 3.830 -2.719 -9.687 63 HG3 LYS 9 1HG LYS 9 3.844 -1.846 -8.157 64 HD2 LYS 9 2HD LYS 9 4.415 -0.659 -10.884 65 HD3 LYS 9 1HD LYS 9 2.930 -0.471 -9.955 66 HE2 LYS 9 2HE LYS 9 4.250 0.646 -8.158 67 HE3 LYS 9 1HE LYS 9 5.676 0.522 -9.180 68 HZ1 LYS 9 1HZ LYS 9 4.545 1.911 -10.833 69 HZ2 LYS 9 2HZ LYS 9 4.708 2.678 -9.353 70 HZ3 LYS 9 3HZ LYS 9 3.214 2.055 -9.794 71 H SER 10 H SER 10 7.294 -3.091 -6.027 72 HA SER 10 HA SER 10 9.338 -2.933 -5.209 73 HB2 SER 10 2HB SER 10 10.232 -4.304 -7.761 74 HB3 SER 10 1HB SER 10 11.249 -4.050 -6.340 75 HG SER 10 HG SER 10 9.125 -5.812 -6.748 76 H TRP 11 H TRP 11 11.638 -1.945 -5.850 77 HA TRP 11 HA TRP 11 12.784 -0.151 -6.448 78 HB2 TRP 11 2HB TRP 11 10.988 -0.296 -8.849 79 HB3 TRP 11 1HB TRP 11 12.218 0.959 -8.689 80 HD1 TRP 11 HD TRP 11 11.833 -2.826 -9.174 81 HE1 TRP 11 1HE TRP 11 14.073 -3.769 -10.003 82 HE3 TRP 11 3HE TRP 11 14.685 1.382 -8.722 83 HZ2 TRP 11 2HZ TRP 11 16.720 -2.833 -10.422 84 HZ3 TRP 11 3HZ TRP 11 17.052 1.278 -9.362 85 HH2 TRP 11 HH TRP 11 18.045 -0.794 -10.193 86 H ASN 12 H ASN 12 10.229 0.061 -4.898 87 HA ASN 12 HA ASN 12 9.337 2.704 -5.419 88 HB2 ASN 12 2HB ASN 12 8.232 2.652 -3.147 89 HB3 ASN 12 1HB ASN 12 7.752 1.349 -4.203 90 HD21 ASN 12 1HD2 ASN 12 10.788 1.283 -2.302 91 HD22 ASN 12 2HD2 ASN 12 10.252 0.037 -1.232 92 H GLY 13 H GLY 13 9.966 4.606 -4.712 93 HA2 GLY 13 2HA GLY 13 12.668 5.024 -4.234 94 HA3 GLY 13 1HA GLY 13 11.417 6.214 -3.922 95 H LYS 14 H LYS 14 10.036 5.163 -1.887 96 HA LYS 14 HA LYS 14 11.805 4.062 0.083 97 HB2 LYS 14 2HB LYS 14 12.054 6.489 0.417 98 HB3 LYS 14 1HB LYS 14 10.299 6.639 0.546 99 HG2 LYS 14 2HG LYS 14 10.338 5.252 2.553 100 HG3 LYS 14 1HG LYS 14 12.088 5.106 2.412 101 HD2 LYS 14 2HD LYS 14 12.296 7.542 2.671 102 HD3 LYS 14 1HD LYS 14 10.542 7.667 2.826 103 HE2 LYS 14 2HE LYS 14 10.636 6.233 4.822 104 HE3 LYS 14 1HE LYS 14 12.390 6.162 4.673 105 HZ1 LYS 14 1HZ LYS 14 10.758 8.583 5.200 106 HZ2 LYS 14 2HZ LYS 14 12.409 8.594 4.910 107 HZ3 LYS 14 3HZ LYS 14 11.816 7.820 6.275 108 H CYS 15 H CYS 15 10.697 2.697 1.294 109 HA CYS 15 HA CYS 15 7.901 2.374 0.777 110 HB2 CYS 15 2HB CYS 15 9.345 0.403 1.019 111 HB3 CYS 15 1HB CYS 15 9.738 0.895 2.662 112 H PHE 16 H PHE 16 7.040 4.228 1.567 113 HA PHE 16 HA PHE 16 7.428 5.109 4.260 114 HB2 PHE 16 2HB PHE 16 5.367 5.856 2.186 115 HB3 PHE 16 1HB PHE 16 5.472 6.583 3.775 116 HD1 PHE 16 1HD PHE 16 7.191 8.170 4.289 117 HD2 PHE 16 2HD PHE 16 7.005 6.336 0.455 118 HE1 PHE 16 1HE PHE 16 8.687 9.892 3.397 119 HE2 PHE 16 2HE PHE 16 8.504 8.050 -0.438 120 HZ PHE 16 HZ PHE 16 9.349 9.840 1.038 121 H HIS 17 H HIS 17 5.924 4.965 5.920 122 HA HIS 17 HA HIS 17 4.102 2.731 5.664 123 HB2 HIS 17 2HB HIS 17 5.553 2.866 7.689 124 HB3 HIS 17 1HB HIS 17 4.783 4.384 8.122 125 HD1 HIS 17 1HD HIS 17 4.311 0.666 8.351 126 HD2 HIS 17 2HD HIS 17 2.106 4.132 9.058 127 HE1 HIS 17 1HE HIS 17 2.339 -0.028 9.725 128 H LYS 18 H LYS 18 3.760 5.934 7.228 129 HA LYS 18 HA LYS 18 0.941 5.817 6.901 130 HB2 LYS 18 2HB LYS 18 1.984 6.918 8.831 131 HB3 LYS 18 1HB LYS 18 2.660 8.146 7.768 132 HG2 LYS 18 2HG LYS 18 0.413 8.870 7.174 133 HG3 LYS 18 1HG LYS 18 -0.271 7.629 8.216 134 HD2 LYS 18 2HD LYS 18 0.830 8.669 10.148 135 HD3 LYS 18 1HD LYS 18 1.472 9.928 9.095 136 HE2 LYS 18 2HE LYS 18 -0.509 10.740 10.243 137 HE3 LYS 18 1HE LYS 18 -0.828 10.603 8.519 138 HZ1 LYS 18 1HZ LYS 18 -1.677 8.628 10.584 139 HZ2 LYS 18 2HZ LYS 18 -2.033 8.535 8.934 140 HZ3 LYS 18 3HZ LYS 18 -2.666 9.773 9.858 141 H LYS 19 H LYS 19 3.501 7.614 5.272 142 HA LYS 19 HA LYS 19 1.791 9.260 3.737 143 HB2 LYS 19 2HB LYS 19 4.585 8.324 3.072 144 HB3 LYS 19 1HB LYS 19 3.723 9.583 2.216 145 HG2 LYS 19 2HG LYS 19 4.423 9.701 5.139 146 HG3 LYS 19 1HG LYS 19 5.395 10.407 3.852 147 HD2 LYS 19 2HD LYS 19 2.532 11.143 4.498 148 HD3 LYS 19 1HD LYS 19 3.951 12.055 4.999 149 HE2 LYS 19 2HE LYS 19 4.531 12.347 2.578 150 HE3 LYS 19 1HE LYS 19 3.002 11.572 2.171 151 HZ1 LYS 19 1HZ LYS 19 1.854 13.349 3.390 152 HZ2 LYS 19 2HZ LYS 19 2.743 13.929 2.098 153 HZ3 LYS 19 3HZ LYS 19 3.337 14.107 3.673 154 H CYS 20 H CYS 20 3.213 6.097 3.008 155 HA CYS 20 HA CYS 20 2.077 5.991 0.386 156 HB2 CYS 20 2HB CYS 20 4.128 4.692 1.008 157 HB3 CYS 20 1HB CYS 20 3.145 3.691 2.069 158 H ASN 21 H ASN 21 1.145 4.911 3.587 159 HA ASN 21 HA ASN 21 -1.071 3.353 2.992 160 HB2 ASN 21 2HB ASN 21 -0.164 3.512 5.245 161 HB3 ASN 21 1HB ASN 21 -0.568 5.221 5.316 162 HD21 ASN 21 1HD2 ASN 21 -2.674 5.826 5.788 163 HD22 ASN 21 2HD2 ASN 21 -3.844 4.679 6.300 164 H HIS 22 H HIS 22 -0.912 6.839 3.659 165 HA HIS 22 HA HIS 22 -3.645 7.251 3.058 166 HB2 HIS 22 2HB HIS 22 -1.363 9.175 3.433 167 HB3 HIS 22 1HB HIS 22 -2.976 9.710 2.968 168 HD1 HIS 22 1HD HIS 22 -4.588 10.114 4.859 169 HD2 HIS 22 2HD HIS 22 -1.329 7.805 5.980 170 HE1 HIS 22 1HE HIS 22 -4.834 9.728 7.337 171 H TRP 23 H TRP 23 -0.743 7.365 1.146 172 HA TRP 23 HA TRP 23 -1.786 8.595 -1.143 173 HB2 TRP 23 2HB TRP 23 0.620 8.172 -0.917 174 HB3 TRP 23 1HB TRP 23 0.334 6.438 -0.899 175 HD1 TRP 23 HD TRP 23 0.102 5.217 -3.217 176 HE1 TRP 23 1HE TRP 23 0.398 5.962 -5.659 177 HE3 TRP 23 3HE TRP 23 0.254 10.271 -2.503 178 HZ2 TRP 23 2HZ TRP 23 0.665 8.375 -7.094 179 HZ3 TRP 23 3HZ TRP 23 0.532 11.729 -4.468 180 HH2 TRP 23 HH TRP 23 0.734 10.791 -6.712 181 H CYS 24 H CYS 24 -1.387 5.110 -0.495 182 HA CYS 24 HA CYS 24 -2.890 4.233 -2.666 183 HB2 CYS 24 2HB CYS 24 -2.138 3.000 -0.072 184 HB3 CYS 24 1HB CYS 24 -3.171 2.104 -1.160 185 H MET 25 H MET 25 -3.919 4.980 0.623 186 HA MET 25 HA MET 25 -6.494 3.923 0.446 187 HB2 MET 25 2HB MET 25 -5.406 4.484 2.573 188 HB3 MET 25 1HB MET 25 -5.502 6.190 2.170 189 HG2 MET 25 2HG MET 25 -7.900 6.150 2.315 190 HG3 MET 25 1HG MET 25 -7.889 4.400 2.501 191 HE1 MET 25 1HE MET 25 -6.922 7.826 4.168 192 HE2 MET 25 2HE MET 25 -5.395 6.940 4.206 193 HE3 MET 25 3HE MET 25 -6.248 7.287 5.705 194 H GLU 26 H GLU 26 -5.240 6.941 -0.719 195 HA GLU 26 HA GLU 26 -7.971 7.794 -1.309 196 HB2 GLU 26 2HB GLU 26 -6.624 9.407 -0.114 197 HB3 GLU 26 1HB GLU 26 -5.390 9.343 -1.362 198 HG2 GLU 26 2HG GLU 26 -6.940 10.312 -2.959 199 HG3 GLU 26 1HG GLU 26 -8.206 10.341 -1.735 200 H LYS 27 H LYS 27 -4.832 7.271 -2.869 201 HA LYS 27 HA LYS 27 -5.655 8.134 -5.430 202 HB2 LYS 27 2HB LYS 27 -3.287 8.026 -4.564 203 HB3 LYS 27 1HB LYS 27 -3.370 6.290 -4.764 204 HG2 LYS 27 2HG LYS 27 -2.206 7.243 -6.624 205 HG3 LYS 27 1HG LYS 27 -3.751 6.603 -7.183 206 HD2 LYS 27 2HD LYS 27 -3.270 8.780 -8.214 207 HD3 LYS 27 1HD LYS 27 -4.692 8.881 -7.184 208 HE2 LYS 27 2HE LYS 27 -3.358 9.903 -5.411 209 HE3 LYS 27 1HE LYS 27 -1.900 9.728 -6.384 210 HZ1 LYS 27 1HZ LYS 27 -4.251 11.384 -7.136 211 HZ2 LYS 27 2HZ LYS 27 -2.783 11.294 -7.963 212 HZ3 LYS 27 3HZ LYS 27 -2.842 11.981 -6.442 213 H GLU 28 H GLU 28 -5.360 4.872 -3.985 214 HA GLU 28 HA GLU 28 -6.780 3.872 -6.357 215 HB2 GLU 28 2HB GLU 28 -4.875 2.476 -4.487 216 HB3 GLU 28 1HB GLU 28 -5.831 1.650 -5.703 217 HG2 GLU 28 2HG GLU 28 -4.688 2.850 -7.461 218 HG3 GLU 28 1HG GLU 28 -3.790 3.786 -6.268 219 H ASP 29 H ASP 29 -7.282 4.814 -3.352 220 HA ASP 29 HA ASP 29 -8.787 4.530 -1.740 221 HB2 ASP 29 2HB ASP 29 -10.328 3.119 -3.921 222 HB3 ASP 29 1HB ASP 29 -10.990 3.402 -2.316 223 H ALA 30 H ALA 30 -6.744 2.993 -1.424 224 HA ALA 30 HA ALA 30 -7.488 0.273 -0.833 225 HB1 ALA 30 1HB ALA 30 -5.278 0.124 0.221 226 HB2 ALA 30 2HB ALA 30 -5.075 1.866 0.046 227 HB3 ALA 30 3HB ALA 30 -5.166 0.840 -1.387 228 H LYS 31 H LYS 31 -7.302 -0.563 1.400 229 HA LYS 31 HA LYS 31 -8.709 1.213 3.184 230 HB2 LYS 31 2HB LYS 31 -7.903 -1.688 3.471 231 HB3 LYS 31 1HB LYS 31 -8.793 -0.789 4.692 232 HG2 LYS 31 2HG LYS 31 -10.606 -0.413 3.063 233 HG3 LYS 31 1HG LYS 31 -9.716 -1.380 1.887 234 HD2 LYS 31 2HD LYS 31 -9.872 -3.327 3.297 235 HD3 LYS 31 1HD LYS 31 -10.608 -2.380 4.586 236 HE2 LYS 31 2HE LYS 31 -11.805 -2.895 1.865 237 HE3 LYS 31 1HE LYS 31 -12.271 -3.693 3.364 238 HZ1 LYS 31 1HZ LYS 31 -12.948 -1.511 4.228 239 HZ2 LYS 31 2HZ LYS 31 -13.795 -1.913 2.817 240 HZ3 LYS 31 3HZ LYS 31 -12.561 -0.807 2.750 241 H TYR 32 H TYR 32 -5.631 -0.509 3.009 242 HA TYR 32 HA TYR 32 -4.385 1.584 4.446 243 HB2 TYR 32 2HB TYR 32 -3.406 0.118 6.234 244 HB3 TYR 32 1HB TYR 32 -5.126 0.426 6.421 245 HD1 TYR 32 1HD TYR 32 -2.549 -2.103 5.708 246 HD2 TYR 32 2HD TYR 32 -6.717 -1.409 6.222 247 HE1 TYR 32 1HE TYR 32 -2.915 -4.507 5.951 248 HE2 TYR 32 2HE TYR 32 -7.095 -3.812 6.457 249 HH TYR 32 HH TYR 32 -6.034 -5.926 5.907 250 H GLY 33 H GLY 33 -2.197 1.581 4.292 251 HA2 GLY 33 2HA GLY 33 -1.047 -0.379 2.422 252 HA3 GLY 33 1HA GLY 33 -0.519 1.305 2.539 253 H SER 34 H SER 34 0.817 -1.394 3.044 254 HA SER 34 HA SER 34 1.880 -0.669 5.674 255 HB2 SER 34 2HB SER 34 1.213 -3.471 4.761 256 HB3 SER 34 1HB SER 34 1.866 -3.000 6.333 257 HG SER 34 HG SER 34 -0.283 -1.562 5.713 258 H CYS 35 H CYS 35 4.068 -1.358 6.005 259 HA CYS 35 HA CYS 35 5.539 -1.578 3.486 260 HB2 CYS 35 2HB CYS 35 6.041 0.251 5.255 261 HB3 CYS 35 1HB CYS 35 6.679 -1.084 6.220 262 H SER 36 H SER 36 6.024 -3.499 2.890 263 HA SER 36 HA SER 36 6.574 -5.494 4.949 264 HB2 SER 36 2HB SER 36 5.490 -5.934 2.170 265 HB3 SER 36 1HB SER 36 5.720 -7.132 3.436 266 HG SER 36 HG SER 36 3.595 -6.411 3.181 267 H HIS 37 H HIS 37 8.738 -5.549 5.015 268 HA HIS 37 HA HIS 37 10.828 -6.184 4.484 269 HB2 HIS 37 2HB HIS 37 9.655 -7.157 1.853 270 HB3 HIS 37 1HB HIS 37 11.222 -7.603 2.504 271 HD1 HIS 37 1HD HIS 37 11.230 -9.472 4.351 272 HD2 HIS 37 2HD HIS 37 7.439 -8.402 3.025 273 HE1 HIS 37 1HE HIS 37 9.655 -11.217 5.262 274 H GLY 38 H GLY 38 9.663 -3.511 3.572 275 HA2 GLY 38 2HA GLY 38 10.977 -1.676 2.816 276 HA3 GLY 38 1HA GLY 38 11.935 -2.798 1.856 277 H ASP 39 H ASP 39 8.758 -3.571 1.492 278 HA ASP 39 HA ASP 39 8.423 -1.871 -0.879 279 HB2 ASP 39 2HB ASP 39 7.829 -4.766 -0.423 280 HB3 ASP 39 1HB ASP 39 6.980 -3.862 -1.660 281 H CYS 40 H CYS 40 6.492 -0.895 -1.072 282 HA CYS 40 HA CYS 40 4.731 -1.077 1.226 283 HB2 CYS 40 2HB CYS 40 5.358 1.158 0.344 284 HB3 CYS 40 1HB CYS 40 4.552 0.772 -1.171 285 H TYR 41 H TYR 41 3.063 -2.320 1.308 286 HA TYR 41 HA TYR 41 1.784 -3.252 -1.166 287 HB2 TYR 41 2HB TYR 41 2.134 -4.594 1.517 288 HB3 TYR 41 1HB TYR 41 0.941 -5.138 0.349 289 HD1 TYR 41 1HD TYR 41 1.538 -6.663 -1.293 290 HD2 TYR 41 2HD TYR 41 4.634 -4.551 0.735 291 HE1 TYR 41 1HE TYR 41 3.224 -8.073 -2.373 292 HE2 TYR 41 2HE TYR 41 6.292 -5.957 -0.332 293 HH TYR 41 HH TYR 41 6.410 -8.212 -1.362 294 H CYS 42 H CYS 42 -0.203 -2.552 -1.456 295 HA CYS 42 HA CYS 42 -1.559 -1.360 0.823 296 HB2 CYS 42 2HB CYS 42 -1.905 -0.828 -2.129 297 HB3 CYS 42 1HB CYS 42 -2.720 0.034 -0.819 298 H TYR 43 H TYR 43 -3.428 -2.086 1.508 299 HA TYR 43 HA TYR 43 -4.349 -4.562 0.282 300 HB2 TYR 43 2HB TYR 43 -4.572 -3.516 3.102 301 HB3 TYR 43 1HB TYR 43 -5.365 -4.986 2.543 302 HD1 TYR 43 1HD TYR 43 -4.180 -7.029 2.514 303 HD2 TYR 43 2HD TYR 43 -2.009 -3.394 2.937 304 HE1 TYR 43 1HE TYR 43 -2.132 -8.299 2.941 305 HE2 TYR 43 2HE TYR 43 0.037 -4.655 3.363 306 HH TYR 43 HH TYR 43 0.711 -6.885 4.139 307 H TYR 44 H TYR 44 -6.216 -4.812 -0.519 308 HA TYR 44 HA TYR 44 -8.362 -2.811 -0.137 309 HB2 TYR 44 2HB TYR 44 -7.851 -4.544 -2.583 310 HB3 TYR 44 1HB TYR 44 -9.049 -3.266 -2.432 311 HD1 TYR 44 1HD TYR 44 -8.397 -0.937 -2.635 312 HD2 TYR 44 2HD TYR 44 -5.503 -4.031 -2.898 313 HE1 TYR 44 1HE TYR 44 -6.749 0.661 -3.501 314 HE2 TYR 44 2HE TYR 44 -3.865 -2.444 -3.747 315 HH TYR 44 HH TYR 44 -3.958 -0.147 -5.013 316 H HIS 45 H HIS 45 -10.546 -4.007 -0.688 317 HA HIS 45 HA HIS 45 -10.409 -6.692 0.477 318 HB2 HIS 45 2HB HIS 45 -11.885 -4.997 1.580 319 HB3 HIS 45 1HB HIS 45 -12.833 -4.916 0.096 320 HD1 HIS 45 1HD HIS 45 -14.280 -7.116 -0.485 321 HD2 HIS 45 2HD HIS 45 -12.324 -7.088 3.169 322 HE1 HIS 45 1HE HIS 45 -15.272 -9.026 0.823 323 H CYS 46 H CYS 46 -10.759 -8.382 -0.851 324 HA CYS 46 HA CYS 46 -11.835 -7.856 -3.483 325 HB2 CYS 46 2HB CYS 46 -10.766 -10.400 -2.284 326 HB3 CYS 46 1HB CYS 46 -11.312 -10.217 -3.945 Start of MODEL 3 1 H1 ALA 1 H ALA 1 -14.574 -10.676 6.513 2 HA ALA 1 HA ALA 1 -14.228 -8.411 4.848 3 HB1 ALA 1 1HB ALA 1 -14.459 -7.137 6.917 4 HB2 ALA 1 2HB ALA 1 -12.804 -7.044 6.310 5 HB3 ALA 1 3HB ALA 1 -13.193 -8.106 7.664 6 H LYS 2 H LYS 2 -12.616 -8.973 3.593 7 HA LYS 2 HA LYS 2 -10.441 -10.539 4.719 8 HB2 LYS 2 2HB LYS 2 -11.794 -12.146 3.520 9 HB3 LYS 2 1HB LYS 2 -11.919 -11.072 2.141 10 HG2 LYS 2 2HG LYS 2 -10.385 -12.944 1.726 11 HG3 LYS 2 1HG LYS 2 -9.579 -11.382 1.623 12 HD2 LYS 2 2HD LYS 2 -8.721 -11.721 3.924 13 HD3 LYS 2 1HD LYS 2 -9.458 -13.329 3.936 14 HE2 LYS 2 2HE LYS 2 -8.091 -13.998 2.048 15 HE3 LYS 2 1HE LYS 2 -7.420 -12.375 1.930 16 HZ1 LYS 2 1HZ LYS 2 -5.893 -13.855 2.999 17 HZ2 LYS 2 2HZ LYS 2 -7.008 -14.274 4.186 18 HZ3 LYS 2 3HZ LYS 2 -6.392 -12.702 4.110 19 H HIS 3 H HIS 3 -8.942 -9.074 4.735 20 HA HIS 3 HA HIS 3 -8.649 -7.308 2.490 21 HB2 HIS 3 2HB HIS 3 -7.135 -7.461 5.096 22 HB3 HIS 3 1HB HIS 3 -6.783 -6.301 3.816 23 HD1 HIS 3 1HD HIS 3 -8.565 -4.391 3.425 24 HD2 HIS 3 2HD HIS 3 -9.348 -6.910 6.631 25 HE1 HIS 3 1HE HIS 3 -10.365 -3.244 4.782 26 H CYS 4 H CYS 4 -6.997 -7.294 1.153 27 HA CYS 4 HA CYS 4 -5.465 -9.793 1.053 28 HB2 CYS 4 2HB CYS 4 -6.979 -8.386 -1.113 29 HB3 CYS 4 1HB CYS 4 -5.949 -9.777 -1.373 30 H GLY 5 H GLY 5 -3.363 -9.335 1.020 31 HA2 GLY 5 2HA GLY 5 -2.383 -6.739 0.232 32 HA3 GLY 5 1HA GLY 5 -1.435 -8.100 0.824 33 H LYS 6 H LYS 6 -1.997 -6.262 -1.797 34 HA LYS 6 HA LYS 6 -1.483 -8.476 -3.631 35 HB2 LYS 6 2HB LYS 6 -2.664 -5.757 -4.126 36 HB3 LYS 6 1HB LYS 6 -2.147 -6.835 -5.409 37 HG2 LYS 6 2HG LYS 6 -3.793 -8.476 -4.720 38 HG3 LYS 6 1HG LYS 6 -4.283 -7.437 -3.376 39 HD2 LYS 6 2HD LYS 6 -4.967 -5.702 -4.933 40 HD3 LYS 6 1HD LYS 6 -4.410 -6.679 -6.289 41 HE2 LYS 6 2HE LYS 6 -6.559 -7.518 -4.369 42 HE3 LYS 6 1HE LYS 6 -6.872 -6.715 -5.905 43 HZ1 LYS 6 1HZ LYS 6 -5.758 -8.569 -7.018 44 HZ2 LYS 6 2HZ LYS 6 -7.104 -9.063 -6.125 45 HZ3 LYS 6 3HZ LYS 6 -5.559 -9.360 -5.530 46 H HIS 7 H HIS 7 -0.163 -7.782 -5.518 47 HA HIS 7 HA HIS 7 2.317 -6.684 -4.650 48 HB2 HIS 7 2HB HIS 7 1.965 -8.451 -6.473 49 HB3 HIS 7 1HB HIS 7 1.378 -7.147 -7.494 50 HD1 HIS 7 1HD HIS 7 3.229 -5.337 -8.254 51 HD2 HIS 7 2HD HIS 7 4.652 -8.654 -6.195 52 HE1 HIS 7 1HE HIS 7 5.706 -5.426 -8.704 53 H SER 8 H SER 8 2.951 -4.583 -4.842 54 HA SER 8 HA SER 8 0.939 -2.654 -5.387 55 HB2 SER 8 2HB SER 8 3.873 -2.317 -4.752 56 HB3 SER 8 1HB SER 8 2.631 -1.074 -4.621 57 HG SER 8 HG SER 8 3.280 -2.355 -2.671 58 H LYS 9 H LYS 9 1.227 -0.892 -6.918 59 HA LYS 9 HA LYS 9 2.777 -1.706 -9.289 60 HB2 LYS 9 2HB LYS 9 0.112 -0.278 -9.198 61 HB3 LYS 9 1HB LYS 9 1.033 -0.583 -10.661 62 HG2 LYS 9 2HG LYS 9 0.796 -2.992 -10.330 63 HG3 LYS 9 1HG LYS 9 -0.091 -2.703 -8.832 64 HD2 LYS 9 2HD LYS 9 -1.825 -1.517 -10.105 65 HD3 LYS 9 1HD LYS 9 -0.927 -1.833 -11.591 66 HE2 LYS 9 2HE LYS 9 -2.049 -3.955 -9.758 67 HE3 LYS 9 1HE LYS 9 -2.818 -3.394 -11.236 68 HZ1 LYS 9 1HZ LYS 9 -0.893 -4.187 -12.485 69 HZ2 LYS 9 2HZ LYS 9 -1.606 -5.431 -11.620 70 HZ3 LYS 9 3HZ LYS 9 -0.170 -4.761 -11.074 71 H SER 10 H SER 10 2.269 0.580 -6.939 72 HA SER 10 HA SER 10 4.053 2.459 -8.242 73 HB2 SER 10 2HB SER 10 1.696 3.303 -8.416 74 HB3 SER 10 1HB SER 10 1.549 3.169 -6.667 75 HG SER 10 HG SER 10 3.484 4.804 -7.973 76 H TRP 11 H TRP 11 5.754 2.734 -6.904 77 HA TRP 11 HA TRP 11 5.452 1.862 -4.103 78 HB2 TRP 11 2HB TRP 11 7.924 1.632 -5.831 79 HB3 TRP 11 1HB TRP 11 7.713 1.008 -4.203 80 HD1 TRP 11 HD TRP 11 6.318 -1.270 -3.942 81 HE1 TRP 11 1HE TRP 11 5.673 -3.095 -5.639 82 HE3 TRP 11 3HE TRP 11 7.286 1.273 -8.272 83 HZ2 TRP 11 2HZ TRP 11 5.585 -3.400 -8.452 84 HZ3 TRP 11 3HZ TRP 11 6.900 0.139 -10.421 85 HH2 TRP 11 HH TRP 11 6.070 -2.152 -10.503 86 H ASN 12 H ASN 12 6.448 3.106 -2.574 87 HA ASN 12 HA ASN 12 7.374 5.740 -3.379 88 HB2 ASN 12 2HB ASN 12 5.888 5.404 -1.353 89 HB3 ASN 12 1HB ASN 12 7.201 4.516 -0.595 90 HD21 ASN 12 1HD2 ASN 12 6.030 7.659 -1.539 91 HD22 ASN 12 2HD2 ASN 12 7.217 8.557 -0.679 92 H GLY 13 H GLY 13 9.526 6.495 -2.546 93 HA2 GLY 13 2HA GLY 13 11.590 4.790 -3.432 94 HA3 GLY 13 1HA GLY 13 11.820 6.308 -2.578 95 H LYS 14 H LYS 14 10.229 5.187 -0.318 96 HA LYS 14 HA LYS 14 11.918 3.073 0.704 97 HB2 LYS 14 2HB LYS 14 13.024 5.135 1.462 98 HB3 LYS 14 1HB LYS 14 11.490 5.770 2.027 99 HG2 LYS 14 2HG LYS 14 11.393 4.058 3.742 100 HG3 LYS 14 1HG LYS 14 12.904 3.371 3.151 101 HD2 LYS 14 2HD LYS 14 14.072 5.444 3.694 102 HD3 LYS 14 1HD LYS 14 12.553 6.166 4.229 103 HE2 LYS 14 2HE LYS 14 12.360 4.517 5.989 104 HE3 LYS 14 1HE LYS 14 13.835 3.724 5.442 105 HZ1 LYS 14 1HZ LYS 14 13.664 6.507 6.464 106 HZ2 LYS 14 2HZ LYS 14 15.060 5.710 5.959 107 HZ3 LYS 14 3HZ LYS 14 14.243 5.170 7.324 108 H CYS 15 H CYS 15 10.698 2.001 2.534 109 HA CYS 15 HA CYS 15 7.932 2.432 2.037 110 HB2 CYS 15 2HB CYS 15 8.864 0.117 2.359 111 HB3 CYS 15 1HB CYS 15 9.066 0.513 4.066 112 H PHE 16 H PHE 16 7.869 4.516 2.724 113 HA PHE 16 HA PHE 16 7.806 4.997 5.552 114 HB2 PHE 16 2HB PHE 16 6.815 6.627 3.185 115 HB3 PHE 16 1HB PHE 16 6.695 7.175 4.847 116 HD1 PHE 16 1HD PHE 16 8.880 6.742 1.955 117 HD2 PHE 16 2HD PHE 16 8.722 7.811 6.072 118 HE1 PHE 16 1HE PHE 16 11.064 7.821 1.758 119 HE2 PHE 16 2HE PHE 16 10.922 8.882 5.876 120 HZ PHE 16 HZ PHE 16 12.097 8.892 3.721 121 H HIS 17 H HIS 17 6.266 3.813 6.535 122 HA HIS 17 HA HIS 17 4.210 2.568 5.177 123 HB2 HIS 17 2HB HIS 17 3.269 1.897 7.406 124 HB3 HIS 17 1HB HIS 17 4.965 1.525 7.176 125 HD1 HIS 17 1HD HIS 17 6.541 2.354 8.976 126 HD2 HIS 17 2HD HIS 17 2.777 4.097 9.195 127 HE1 HIS 17 1HE HIS 17 6.501 3.664 11.137 128 H LYS 18 H LYS 18 3.921 5.453 7.170 129 HA LYS 18 HA LYS 18 1.083 5.584 6.884 130 HB2 LYS 18 2HB LYS 18 2.330 6.523 8.810 131 HB3 LYS 18 1HB LYS 18 3.065 7.702 7.745 132 HG2 LYS 18 2HG LYS 18 0.898 8.725 7.348 133 HG3 LYS 18 1HG LYS 18 0.128 7.505 8.369 134 HD2 LYS 18 2HD LYS 18 1.493 8.245 10.272 135 HD3 LYS 18 1HD LYS 18 2.240 9.475 9.255 136 HE2 LYS 18 2HE LYS 18 -0.695 9.305 9.959 137 HE3 LYS 18 1HE LYS 18 0.475 10.381 10.701 138 HZ1 LYS 18 1HZ LYS 18 0.803 11.473 8.584 139 HZ2 LYS 18 2HZ LYS 18 -0.805 11.506 9.017 140 HZ3 LYS 18 3HZ LYS 18 -0.290 10.438 7.821 141 H LYS 19 H LYS 19 3.830 7.050 5.295 142 HA LYS 19 HA LYS 19 2.275 8.808 3.697 143 HB2 LYS 19 2HB LYS 19 4.534 9.430 4.100 144 HB3 LYS 19 1HB LYS 19 5.136 7.910 3.458 145 HG2 LYS 19 2HG LYS 19 4.497 8.523 1.223 146 HG3 LYS 19 1HG LYS 19 3.691 9.976 1.804 147 HD2 LYS 19 2HD LYS 19 6.644 9.431 2.094 148 HD3 LYS 19 1HD LYS 19 5.930 10.386 0.792 149 HE2 LYS 19 2HE LYS 19 5.774 11.008 3.750 150 HE3 LYS 19 1HE LYS 19 6.774 11.824 2.555 151 HZ1 LYS 19 1HZ LYS 19 4.737 13.072 3.005 152 HZ2 LYS 19 2HZ LYS 19 3.796 11.778 2.522 153 HZ3 LYS 19 3HZ LYS 19 4.781 12.548 1.408 154 H CYS 20 H CYS 20 3.839 5.692 2.990 155 HA CYS 20 HA CYS 20 2.947 5.707 0.306 156 HB2 CYS 20 2HB CYS 20 4.926 4.396 1.123 157 HB3 CYS 20 1HB CYS 20 3.812 3.308 1.939 158 H ASN 21 H ASN 21 1.596 4.663 3.349 159 HA ASN 21 HA ASN 21 -0.526 3.085 2.580 160 HB2 ASN 21 2HB ASN 21 0.025 3.617 4.925 161 HB3 ASN 21 1HB ASN 21 -0.503 5.273 4.672 162 HD21 ASN 21 1HD2 ASN 21 -2.739 5.722 4.614 163 HD22 ASN 21 2HD2 ASN 21 -3.881 4.539 5.089 164 H HIS 22 H HIS 22 -0.521 6.617 2.981 165 HA HIS 22 HA HIS 22 -3.093 6.829 1.798 166 HB2 HIS 22 2HB HIS 22 -1.135 8.952 2.660 167 HB3 HIS 22 1HB HIS 22 -2.703 9.325 1.947 168 HD1 HIS 22 1HD HIS 22 -4.822 8.770 3.391 169 HD2 HIS 22 2HD HIS 22 -1.186 8.060 5.265 170 HE1 HIS 22 1HE HIS 22 -5.365 8.375 5.815 171 H TRP 23 H TRP 23 0.143 7.137 0.611 172 HA TRP 23 HA TRP 23 -0.357 8.332 -1.859 173 HB2 TRP 23 2HB TRP 23 1.944 7.882 -1.103 174 HB3 TRP 23 1HB TRP 23 1.633 6.150 -1.175 175 HD1 TRP 23 HD TRP 23 1.891 4.949 -3.514 176 HE1 TRP 23 1HE TRP 23 2.706 5.719 -5.836 177 HE3 TRP 23 3HE TRP 23 2.002 9.998 -2.707 178 HZ2 TRP 23 2HZ TRP 23 3.330 8.135 -7.136 179 HZ3 TRP 23 3HZ TRP 23 2.725 11.459 -4.545 180 HH2 TRP 23 HH TRP 23 3.376 10.545 -6.709 181 H CYS 24 H CYS 24 -0.234 4.862 -1.057 182 HA CYS 24 HA CYS 24 -1.177 4.088 -3.611 183 HB2 CYS 24 2HB CYS 24 0.197 2.634 -1.971 184 HB3 CYS 24 1HB CYS 24 -1.309 2.414 -1.121 185 H MET 25 H MET 25 -2.704 4.849 -0.574 186 HA MET 25 HA MET 25 -5.231 3.731 -0.993 187 HB2 MET 25 2HB MET 25 -4.406 4.632 1.169 188 HB3 MET 25 1HB MET 25 -4.524 6.249 0.498 189 HG2 MET 25 2HG MET 25 -6.917 6.022 0.287 190 HG3 MET 25 1HG MET 25 -6.829 4.370 0.893 191 HE1 MET 25 1HE MET 25 -8.741 6.564 2.091 192 HE2 MET 25 2HE MET 25 -8.541 6.243 3.816 193 HE3 MET 25 3HE MET 25 -8.631 4.903 2.672 194 H GLU 26 H GLU 26 -3.865 6.833 -1.984 195 HA GLU 26 HA GLU 26 -6.382 7.580 -3.189 196 HB2 GLU 26 2HB GLU 26 -4.788 9.244 -2.140 197 HB3 GLU 26 1HB GLU 26 -3.721 8.966 -3.512 198 HG2 GLU 26 2HG GLU 26 -5.014 10.951 -3.903 199 HG3 GLU 26 1HG GLU 26 -5.530 9.691 -5.024 200 H LYS 27 H LYS 27 -3.194 6.551 -4.185 201 HA LYS 27 HA LYS 27 -3.302 6.813 -6.933 202 HB2 LYS 27 2HB LYS 27 -1.358 6.198 -5.427 203 HB3 LYS 27 1HB LYS 27 -2.005 4.572 -5.408 204 HG2 LYS 27 2HG LYS 27 -0.231 4.605 -6.962 205 HG3 LYS 27 1HG LYS 27 -1.728 4.530 -7.892 206 HD2 LYS 27 2HD LYS 27 -1.597 6.880 -8.385 207 HD3 LYS 27 1HD LYS 27 -0.198 7.069 -7.323 208 HE2 LYS 27 2HE LYS 27 1.070 5.535 -8.767 209 HE3 LYS 27 1HE LYS 27 -0.334 5.404 -9.821 210 HZ1 LYS 27 1HZ LYS 27 -0.141 7.734 -10.338 211 HZ2 LYS 27 2HZ LYS 27 1.318 6.962 -10.650 212 HZ3 LYS 27 3HZ LYS 27 1.158 7.916 -9.278 213 H GLU 28 H GLU 28 -3.980 3.857 -5.029 214 HA GLU 28 HA GLU 28 -5.348 2.725 -7.387 215 HB2 GLU 28 2HB GLU 28 -3.618 1.400 -5.325 216 HB3 GLU 28 1HB GLU 28 -4.548 0.541 -6.541 217 HG2 GLU 28 2HG GLU 28 -2.349 2.520 -7.104 218 HG3 GLU 28 1HG GLU 28 -2.180 0.765 -7.137 219 H ASP 29 H ASP 29 -6.221 4.063 -4.665 220 HA ASP 29 HA ASP 29 -7.824 3.873 -3.066 221 HB2 ASP 29 2HB ASP 29 -9.317 3.540 -5.081 222 HB3 ASP 29 1HB ASP 29 -9.105 1.803 -4.913 223 H ALA 30 H ALA 30 -5.518 2.370 -2.762 224 HA ALA 30 HA ALA 30 -6.051 -0.232 -1.785 225 HB1 ALA 30 1HB ALA 30 -3.848 1.671 -0.983 226 HB2 ALA 30 2HB ALA 30 -3.773 0.509 -2.306 227 HB3 ALA 30 3HB ALA 30 -3.895 -0.058 -0.640 228 H LYS 31 H LYS 31 -6.495 -0.911 0.265 229 HA LYS 31 HA LYS 31 -8.114 0.864 1.829 230 HB2 LYS 31 2HB LYS 31 -6.996 -1.862 2.476 231 HB3 LYS 31 1HB LYS 31 -8.266 -1.041 3.358 232 HG2 LYS 31 2HG LYS 31 -8.548 -1.790 0.467 233 HG3 LYS 31 1HG LYS 31 -8.934 -2.913 1.767 234 HD2 LYS 31 2HD LYS 31 -10.954 -2.039 1.382 235 HD3 LYS 31 1HD LYS 31 -10.405 -0.970 2.618 236 HE2 LYS 31 2HE LYS 31 -11.467 0.393 0.874 237 HE3 LYS 31 1HE LYS 31 -9.757 0.767 0.947 238 HZ1 LYS 31 1HZ LYS 31 -9.436 -0.592 -1.065 239 HZ2 LYS 31 2HZ LYS 31 -10.573 0.592 -1.348 240 HZ3 LYS 31 3HZ LYS 31 -11.067 -0.980 -1.060 241 H TYR 32 H TYR 32 -4.958 -0.610 2.078 242 HA TYR 32 HA TYR 32 -3.930 1.572 3.481 243 HB2 TYR 32 2HB TYR 32 -3.279 0.309 5.551 244 HB3 TYR 32 1HB TYR 32 -4.993 0.656 5.431 245 HD1 TYR 32 1HD TYR 32 -2.480 -1.877 5.835 246 HD2 TYR 32 2HD TYR 32 -6.561 -1.268 4.757 247 HE1 TYR 32 1HE TYR 32 -2.948 -4.226 6.290 248 HE2 TYR 32 2HE TYR 32 -7.057 -3.581 5.182 249 HH TYR 32 HH TYR 32 -5.840 -5.776 5.398 250 H GLY 33 H GLY 33 -1.838 1.707 3.113 251 HA2 GLY 33 2HA GLY 33 -0.497 -0.569 1.850 252 HA3 GLY 33 1HA GLY 33 0.075 1.109 1.832 253 H SER 34 H SER 34 1.152 -1.592 2.840 254 HA SER 34 HA SER 34 2.042 -0.523 5.404 255 HB2 SER 34 2HB SER 34 1.006 -3.337 5.005 256 HB3 SER 34 1HB SER 34 1.653 -2.665 6.505 257 HG SER 34 HG SER 34 -0.230 -1.083 5.458 258 H CYS 35 H CYS 35 4.020 -1.469 6.140 259 HA CYS 35 HA CYS 35 5.742 -2.161 3.957 260 HB2 CYS 35 2HB CYS 35 6.279 -1.732 6.888 261 HB3 CYS 35 1HB CYS 35 7.522 -2.018 5.668 262 H SER 36 H SER 36 6.067 -4.027 3.320 263 HA SER 36 HA SER 36 6.223 -6.203 5.224 264 HB2 SER 36 2HB SER 36 4.861 -6.298 2.508 265 HB3 SER 36 1HB SER 36 5.074 -7.655 3.617 266 HG SER 36 HG SER 36 3.979 -6.211 5.161 267 H HIS 37 H HIS 37 8.200 -6.958 5.119 268 HA HIS 37 HA HIS 37 10.248 -7.675 4.431 269 HB2 HIS 37 2HB HIS 37 9.395 -7.151 1.562 270 HB3 HIS 37 1HB HIS 37 10.796 -8.066 2.074 271 HD1 HIS 37 1HD HIS 37 8.265 -8.956 0.260 272 HD2 HIS 37 2HD HIS 37 9.118 -10.064 4.168 273 HE1 HIS 37 1HE HIS 37 7.105 -11.164 0.612 274 H GLY 38 H GLY 38 9.198 -4.707 4.419 275 HA2 GLY 38 2HA GLY 38 10.542 -2.736 4.548 276 HA3 GLY 38 1HA GLY 38 11.741 -3.529 3.526 277 H ASP 39 H ASP 39 8.966 -4.329 2.136 278 HA ASP 39 HA ASP 39 9.071 -2.055 0.313 279 HB2 ASP 39 2HB ASP 39 8.035 -4.854 -0.028 280 HB3 ASP 39 1HB ASP 39 7.677 -3.574 -1.177 281 H CYS 40 H CYS 40 7.131 -1.247 -0.481 282 HA CYS 40 HA CYS 40 5.089 -1.154 1.564 283 HB2 CYS 40 2HB CYS 40 5.901 0.956 0.608 284 HB3 CYS 40 1HB CYS 40 5.453 0.404 -1.002 285 H TYR 41 H TYR 41 3.516 -2.564 1.427 286 HA TYR 41 HA TYR 41 2.691 -3.464 -1.221 287 HB2 TYR 41 2HB TYR 41 2.755 -4.894 1.403 288 HB3 TYR 41 1HB TYR 41 1.590 -5.367 0.175 289 HD1 TYR 41 1HD TYR 41 5.222 -5.070 0.903 290 HD2 TYR 41 2HD TYR 41 2.236 -6.640 -1.699 291 HE1 TYR 41 1HE TYR 41 6.890 -6.506 -0.148 292 HE2 TYR 41 2HE TYR 41 3.906 -8.068 -2.762 293 HH TYR 41 HH TYR 41 6.296 -8.193 -3.058 294 H CYS 42 H CYS 42 0.738 -3.184 -1.825 295 HA CYS 42 HA CYS 42 -0.950 -1.565 -0.139 296 HB2 CYS 42 2HB CYS 42 -1.189 -2.360 -3.032 297 HB3 CYS 42 1HB CYS 42 -2.249 -1.229 -2.195 298 H TYR 43 H TYR 43 -2.462 -2.422 1.057 299 HA TYR 43 HA TYR 43 -3.453 -5.063 0.402 300 HB2 TYR 43 2HB TYR 43 -3.533 -3.444 2.962 301 HB3 TYR 43 1HB TYR 43 -4.373 -4.979 2.759 302 HD1 TYR 43 1HD TYR 43 -3.273 -6.936 3.368 303 HD2 TYR 43 2HD TYR 43 -0.945 -3.510 2.419 304 HE1 TYR 43 1HE TYR 43 -1.236 -8.164 3.937 305 HE2 TYR 43 2HE TYR 43 1.084 -4.699 2.981 306 HH TYR 43 HH TYR 43 1.891 -6.673 4.177 307 H TYR 44 H TYR 44 -5.358 -5.364 -0.317 308 HA TYR 44 HA TYR 44 -7.218 -3.097 -0.404 309 HB2 TYR 44 2HB TYR 44 -6.875 -5.399 -2.355 310 HB3 TYR 44 1HB TYR 44 -8.072 -4.122 -2.503 311 HD1 TYR 44 1HD TYR 44 -7.423 -1.904 -3.297 312 HD2 TYR 44 2HD TYR 44 -4.516 -4.960 -2.786 313 HE1 TYR 44 1HE TYR 44 -5.813 -0.581 -4.577 314 HE2 TYR 44 2HE TYR 44 -2.898 -3.649 -4.060 315 HH TYR 44 HH TYR 44 -3.285 -0.418 -4.741 316 H HIS 45 H HIS 45 -9.506 -4.403 -1.020 317 HA HIS 45 HA HIS 45 -9.749 -6.510 0.988 318 HB2 HIS 45 2HB HIS 45 -10.908 -4.365 1.552 319 HB3 HIS 45 1HB HIS 45 -11.839 -4.516 0.068 320 HD1 HIS 45 1HD HIS 45 -13.853 -6.118 0.120 321 HD2 HIS 45 2HD HIS 45 -11.520 -6.159 3.525 322 HE1 HIS 45 1HE HIS 45 -15.164 -7.454 1.789 323 H CYS 46 H CYS 46 -10.532 -8.419 0.216 324 HA CYS 46 HA CYS 46 -11.304 -8.526 -2.560 325 HB2 CYS 46 2HB CYS 46 -10.876 -10.692 -0.488 326 HB3 CYS 46 1HB CYS 46 -11.388 -11.014 -2.140 Start of MODEL 4 1 H1 ALA 1 H ALA 1 -12.456 -7.922 9.724 2 HA ALA 1 HA ALA 1 -13.253 -7.559 7.481 3 HB1 ALA 1 1HB ALA 1 -12.175 -5.503 6.803 4 HB2 ALA 1 2HB ALA 1 -10.787 -5.857 7.829 5 HB3 ALA 1 3HB ALA 1 -12.355 -5.516 8.559 6 H LYS 2 H LYS 2 -12.666 -7.378 5.169 7 HA LYS 2 HA LYS 2 -10.902 -9.585 4.582 8 HB2 LYS 2 2HB LYS 2 -13.180 -9.577 3.672 9 HB3 LYS 2 1HB LYS 2 -12.836 -8.082 2.822 10 HG2 LYS 2 2HG LYS 2 -11.200 -9.203 1.441 11 HG3 LYS 2 1HG LYS 2 -11.446 -10.704 2.341 12 HD2 LYS 2 2HD LYS 2 -13.777 -10.757 1.632 13 HD3 LYS 2 1HD LYS 2 -13.548 -9.244 0.761 14 HE2 LYS 2 2HE LYS 2 -13.469 -11.151 -0.747 15 HE3 LYS 2 1HE LYS 2 -11.926 -10.310 -0.699 16 HZ1 LYS 2 1HZ LYS 2 -11.096 -12.042 0.808 17 HZ2 LYS 2 2HZ LYS 2 -11.599 -12.650 -0.672 18 HZ3 LYS 2 3HZ LYS 2 -12.570 -12.869 0.687 19 H HIS 3 H HIS 3 -8.883 -9.123 4.281 20 HA HIS 3 HA HIS 3 -8.145 -6.755 2.714 21 HB2 HIS 3 2HB HIS 3 -6.637 -7.924 5.061 22 HB3 HIS 3 1HB HIS 3 -6.088 -6.583 4.064 23 HD1 HIS 3 1HD HIS 3 -7.349 -7.010 7.268 24 HD2 HIS 3 2HD HIS 3 -8.468 -4.568 4.103 25 HE1 HIS 3 1HE HIS 3 -8.580 -5.072 8.288 26 H CYS 4 H CYS 4 -6.520 -6.983 1.297 27 HA CYS 4 HA CYS 4 -5.320 -9.617 0.810 28 HB2 CYS 4 2HB CYS 4 -7.241 -9.451 -0.630 29 HB3 CYS 4 1HB CYS 4 -6.810 -7.818 -1.075 30 H GLY 5 H GLY 5 -3.156 -9.286 0.675 31 HA2 GLY 5 2HA GLY 5 -2.189 -6.581 0.164 32 HA3 GLY 5 1HA GLY 5 -1.238 -7.929 0.772 33 H LYS 6 H LYS 6 -1.894 -6.051 -1.879 34 HA LYS 6 HA LYS 6 -0.900 -8.091 -3.738 35 HB2 LYS 6 2HB LYS 6 -2.321 -5.482 -4.256 36 HB3 LYS 6 1HB LYS 6 -1.626 -6.489 -5.514 37 HG2 LYS 6 2HG LYS 6 -3.159 -8.313 -4.843 38 HG3 LYS 6 1HG LYS 6 -3.878 -7.230 -3.654 39 HD2 LYS 6 2HD LYS 6 -5.254 -7.267 -5.664 40 HD3 LYS 6 1HD LYS 6 -4.519 -5.692 -5.456 41 HE2 LYS 6 2HE LYS 6 -4.440 -6.429 -7.808 42 HE3 LYS 6 1HE LYS 6 -2.840 -6.180 -7.128 43 HZ1 LYS 6 1HZ LYS 6 -2.583 -8.560 -6.894 44 HZ2 LYS 6 2HZ LYS 6 -2.982 -8.178 -8.475 45 HZ3 LYS 6 3HZ LYS 6 -4.152 -8.828 -7.465 46 H HIS 7 H HIS 7 0.789 -7.507 -5.160 47 HA HIS 7 HA HIS 7 2.804 -5.912 -3.926 48 HB2 HIS 7 2HB HIS 7 3.368 -7.932 -5.272 49 HB3 HIS 7 1HB HIS 7 2.738 -7.137 -6.708 50 HD1 HIS 7 1HD HIS 7 5.679 -6.955 -4.292 51 HD2 HIS 7 2HD HIS 7 4.482 -5.434 -7.977 52 HE1 HIS 7 1HE HIS 7 7.684 -5.811 -5.247 53 H SER 8 H SER 8 3.191 -3.812 -4.221 54 HA SER 8 HA SER 8 1.289 -2.269 -5.573 55 HB2 SER 8 2HB SER 8 2.988 -0.462 -4.835 56 HB3 SER 8 1HB SER 8 2.110 -1.370 -3.599 57 HG SER 8 HG SER 8 4.078 -1.586 -2.920 58 H LYS 9 H LYS 9 1.291 -1.941 -7.725 59 HA LYS 9 HA LYS 9 3.724 -2.279 -9.194 60 HB2 LYS 9 2HB LYS 9 2.448 -1.855 -11.217 61 HB3 LYS 9 1HB LYS 9 1.595 -2.998 -10.202 62 HG2 LYS 9 2HG LYS 9 0.049 -1.242 -9.508 63 HG3 LYS 9 1HG LYS 9 0.940 -0.071 -10.490 64 HD2 LYS 9 2HD LYS 9 0.499 -1.479 -12.478 65 HD3 LYS 9 1HD LYS 9 -0.495 -2.529 -11.480 66 HE2 LYS 9 2HE LYS 9 -0.975 0.399 -11.957 67 HE3 LYS 9 1HE LYS 9 -1.802 -0.901 -12.805 68 HZ1 LYS 9 1HZ LYS 9 -3.178 -0.076 -11.066 69 HZ2 LYS 9 2HZ LYS 9 -2.003 -0.261 -9.893 70 HZ3 LYS 9 3HZ LYS 9 -2.690 -1.619 -10.624 71 H SER 10 H SER 10 2.253 0.236 -7.581 72 HA SER 10 HA SER 10 3.552 2.373 -8.990 73 HB2 SER 10 2HB SER 10 1.460 2.687 -7.602 74 HB3 SER 10 1HB SER 10 2.391 2.256 -6.174 75 HG SER 10 HG SER 10 3.276 4.352 -7.811 76 H TRP 11 H TRP 11 5.562 3.214 -8.387 77 HA TRP 11 HA TRP 11 7.190 1.363 -6.933 78 HB2 TRP 11 2HB TRP 11 7.937 3.903 -8.393 79 HB3 TRP 11 1HB TRP 11 9.103 2.860 -7.588 80 HD1 TRP 11 HD TRP 11 9.392 0.339 -8.652 81 HE1 TRP 11 1HE TRP 11 9.113 -0.476 -11.088 82 HE3 TRP 11 3HE TRP 11 6.700 4.254 -10.542 83 HZ2 TRP 11 2HZ TRP 11 7.916 0.420 -13.476 84 HZ3 TRP 11 3HZ TRP 11 6.038 4.192 -12.908 85 HH2 TRP 11 HH TRP 11 6.637 2.315 -14.337 86 H ASN 12 H ASN 12 6.195 1.565 -5.000 87 HA ASN 12 HA ASN 12 7.064 3.860 -3.424 88 HB2 ASN 12 2HB ASN 12 4.615 3.810 -3.555 89 HB3 ASN 12 1HB ASN 12 4.596 2.125 -3.072 90 HD21 ASN 12 1HD2 ASN 12 6.645 4.582 -1.502 91 HD22 ASN 12 2HD2 ASN 12 5.790 4.506 -0.009 92 H GLY 13 H GLY 13 9.018 2.778 -3.268 93 HA2 GLY 13 2HA GLY 13 9.020 0.322 -1.691 94 HA3 GLY 13 1HA GLY 13 10.351 0.923 -2.669 95 H LYS 14 H LYS 14 9.299 3.617 -1.234 96 HA LYS 14 HA LYS 14 11.292 3.300 0.792 97 HB2 LYS 14 2HB LYS 14 11.026 5.438 -0.534 98 HB3 LYS 14 1HB LYS 14 9.541 5.705 0.386 99 HG2 LYS 14 2HG LYS 14 11.395 6.953 1.350 100 HG3 LYS 14 1HG LYS 14 10.801 5.722 2.455 101 HD2 LYS 14 2HD LYS 14 12.650 4.268 1.938 102 HD3 LYS 14 1HD LYS 14 13.207 5.353 0.663 103 HE2 LYS 14 2HE LYS 14 13.066 6.049 3.598 104 HE3 LYS 14 1HE LYS 14 14.520 5.503 2.772 105 HZ1 LYS 14 1HZ LYS 14 14.412 7.429 1.356 106 HZ2 LYS 14 2HZ LYS 14 14.433 7.916 2.971 107 HZ3 LYS 14 3HZ LYS 14 12.999 7.954 2.092 108 H CYS 15 H CYS 15 10.897 2.687 2.619 109 HA CYS 15 HA CYS 15 8.212 1.846 3.224 110 HB2 CYS 15 2HB CYS 15 9.764 0.132 3.324 111 HB3 CYS 15 1HB CYS 15 10.909 1.003 4.296 112 H PHE 16 H PHE 16 7.069 3.466 3.968 113 HA PHE 16 HA PHE 16 7.445 4.140 6.774 114 HB2 PHE 16 2HB PHE 16 6.931 6.207 4.601 115 HB3 PHE 16 1HB PHE 16 6.630 6.505 6.302 116 HD1 PHE 16 1HD PHE 16 8.609 6.493 7.873 117 HD2 PHE 16 2HD PHE 16 9.017 6.525 3.644 118 HE1 PHE 16 1HE PHE 16 10.903 7.336 8.107 119 HE2 PHE 16 2HE PHE 16 11.315 7.368 3.874 120 HZ PHE 16 HZ PHE 16 12.263 7.767 6.103 121 H HIS 17 H HIS 17 5.649 3.229 7.579 122 HA HIS 17 HA HIS 17 3.450 2.340 6.210 123 HB2 HIS 17 2HB HIS 17 3.996 1.661 8.517 124 HB3 HIS 17 1HB HIS 17 3.515 3.248 9.099 125 HD1 HIS 17 1HD HIS 17 1.054 3.502 9.740 126 HD2 HIS 17 2HD HIS 17 1.795 0.118 7.443 127 HE1 HIS 17 1HE HIS 17 -1.093 2.218 9.689 128 H LYS 18 H LYS 18 3.695 5.403 7.956 129 HA LYS 18 HA LYS 18 1.102 6.353 7.509 130 HB2 LYS 18 2HB LYS 18 2.621 7.355 9.142 131 HB3 LYS 18 1HB LYS 18 3.677 7.903 7.856 132 HG2 LYS 18 2HG LYS 18 2.369 9.742 8.752 133 HG3 LYS 18 1HG LYS 18 1.930 9.432 7.073 134 HD2 LYS 18 2HD LYS 18 -0.068 8.244 7.789 135 HD3 LYS 18 1HD LYS 18 0.386 8.450 9.480 136 HE2 LYS 18 2HE LYS 18 0.186 10.868 9.256 137 HE3 LYS 18 1HE LYS 18 -0.187 10.688 7.542 138 HZ1 LYS 18 1HZ LYS 18 -1.856 9.644 9.776 139 HZ2 LYS 18 2HZ LYS 18 -2.203 9.494 8.149 140 HZ3 LYS 18 3HZ LYS 18 -2.208 11.010 8.859 141 H LYS 19 H LYS 19 4.013 6.728 5.567 142 HA LYS 19 HA LYS 19 2.904 8.532 3.663 143 HB2 LYS 19 2HB LYS 19 5.317 8.367 4.005 144 HB3 LYS 19 1HB LYS 19 5.282 6.689 3.482 145 HG2 LYS 19 2HG LYS 19 4.571 7.404 1.240 146 HG3 LYS 19 1HG LYS 19 4.657 9.084 1.760 147 HD2 LYS 19 2HD LYS 19 6.982 7.151 1.726 148 HD3 LYS 19 1HD LYS 19 6.653 8.366 0.493 149 HE2 LYS 19 2HE LYS 19 7.252 8.911 3.408 150 HE3 LYS 19 1HE LYS 19 8.368 9.119 2.065 151 HZ1 LYS 19 1HZ LYS 19 6.942 10.832 1.161 152 HZ2 LYS 19 2HZ LYS 19 7.329 11.201 2.756 153 HZ3 LYS 19 3HZ LYS 19 5.814 10.599 2.388 154 H CYS 20 H CYS 20 3.649 5.091 3.587 155 HA CYS 20 HA CYS 20 2.804 4.593 0.977 156 HB2 CYS 20 2HB CYS 20 2.970 2.691 3.295 157 HB3 CYS 20 1HB CYS 20 2.965 2.301 1.573 158 H ASN 21 H ASN 21 1.108 4.408 4.063 159 HA ASN 21 HA ASN 21 -1.210 3.096 3.284 160 HB2 ASN 21 2HB ASN 21 -0.659 3.590 5.630 161 HB3 ASN 21 1HB ASN 21 -0.865 5.309 5.326 162 HD21 ASN 21 1HD2 ASN 21 -2.483 5.590 6.792 163 HD22 ASN 21 2HD2 ASN 21 -4.066 4.940 6.591 164 H HIS 22 H HIS 22 -0.652 6.570 3.579 165 HA HIS 22 HA HIS 22 -3.121 7.212 2.350 166 HB2 HIS 22 2HB HIS 22 -0.769 8.967 3.042 167 HB3 HIS 22 1HB HIS 22 -2.302 9.563 2.409 168 HD1 HIS 22 1HD HIS 22 -4.299 9.675 4.066 169 HD2 HIS 22 2HD HIS 22 -0.841 8.004 5.652 170 HE1 HIS 22 1HE HIS 22 -4.694 9.472 6.547 171 H TRP 23 H TRP 23 0.116 6.765 1.127 172 HA TRP 23 HA TRP 23 -0.285 8.036 -1.344 173 HB2 TRP 23 2HB TRP 23 1.987 7.413 -0.725 174 HB3 TRP 23 1HB TRP 23 1.544 5.706 -0.692 175 HD1 TRP 23 HD TRP 23 2.121 4.408 -2.852 176 HE1 TRP 23 1HE TRP 23 2.560 5.020 -5.339 177 HE3 TRP 23 3HE TRP 23 1.204 9.434 -2.645 178 HZ2 TRP 23 2HZ TRP 23 2.508 7.306 -6.958 179 HZ3 TRP 23 3HZ TRP 23 1.409 10.756 -4.707 180 HH2 TRP 23 HH TRP 23 2.048 9.712 -6.818 181 H CYS 24 H CYS 24 -0.502 4.563 -0.582 182 HA CYS 24 HA CYS 24 -1.492 4.037 -3.174 183 HB2 CYS 24 2HB CYS 24 -0.325 2.327 -1.625 184 HB3 CYS 24 1HB CYS 24 -1.868 2.220 -0.822 185 H MET 25 H MET 25 -3.051 4.755 -0.107 186 HA MET 25 HA MET 25 -5.662 3.946 -0.715 187 HB2 MET 25 2HB MET 25 -4.916 4.614 1.525 188 HB3 MET 25 1HB MET 25 -4.739 6.271 0.979 189 HG2 MET 25 2HG MET 25 -7.169 6.348 0.543 190 HG3 MET 25 1HG MET 25 -7.309 4.718 1.197 191 HE1 MET 25 1HE MET 25 -5.178 4.827 3.634 192 HE2 MET 25 2HE MET 25 -6.772 4.083 3.724 193 HE3 MET 25 3HE MET 25 -6.273 5.247 4.951 194 H GLU 26 H GLU 26 -3.922 6.905 -1.485 195 HA GLU 26 HA GLU 26 -6.288 8.071 -2.708 196 HB2 GLU 26 2HB GLU 26 -4.861 9.484 -1.326 197 HB3 GLU 26 1HB GLU 26 -3.485 9.116 -2.350 198 HG2 GLU 26 2HG GLU 26 -4.637 10.244 -4.229 199 HG3 GLU 26 1HG GLU 26 -5.936 10.683 -3.120 200 H LYS 27 H LYS 27 -3.192 6.692 -3.626 201 HA LYS 27 HA LYS 27 -3.292 7.522 -6.336 202 HB2 LYS 27 2HB LYS 27 -1.182 7.035 -5.187 203 HB3 LYS 27 1HB LYS 27 -1.648 5.361 -5.006 204 HG2 LYS 27 2HG LYS 27 -0.014 5.638 -6.784 205 HG3 LYS 27 1HG LYS 27 -1.550 5.072 -7.435 206 HD2 LYS 27 2HD LYS 27 -2.099 7.314 -8.157 207 HD3 LYS 27 1HD LYS 27 -0.608 7.927 -7.435 208 HE2 LYS 27 2HE LYS 27 0.713 6.626 -8.965 209 HE3 LYS 27 1HE LYS 27 -0.734 5.872 -9.631 210 HZ1 LYS 27 1HZ LYS 27 -1.442 7.999 -10.461 211 HZ2 LYS 27 2HZ LYS 27 0.116 7.671 -11.025 212 HZ3 LYS 27 3HZ LYS 27 -0.106 8.775 -9.780 213 H GLU 28 H GLU 28 -3.692 4.234 -4.925 214 HA GLU 28 HA GLU 28 -5.157 3.573 -7.375 215 HB2 GLU 28 2HB GLU 28 -3.226 1.928 -5.781 216 HB3 GLU 28 1HB GLU 28 -4.371 1.182 -6.891 217 HG2 GLU 28 2HG GLU 28 -3.463 2.397 -8.743 218 HG3 GLU 28 1HG GLU 28 -2.438 3.339 -7.674 219 H ASP 29 H ASP 29 -5.869 4.475 -4.609 220 HA ASP 29 HA ASP 29 -7.455 4.217 -3.077 221 HB2 ASP 29 2HB ASP 29 -8.903 3.126 -5.481 222 HB3 ASP 29 1HB ASP 29 -9.702 3.368 -3.931 223 H ALA 30 H ALA 30 -5.812 2.657 -2.317 224 HA ALA 30 HA ALA 30 -6.836 -0.037 -2.002 225 HB1 ALA 30 1HB ALA 30 -4.805 -0.415 -0.680 226 HB2 ALA 30 2HB ALA 30 -4.404 1.298 -0.806 227 HB3 ALA 30 3HB ALA 30 -4.423 0.288 -2.251 228 H LYS 31 H LYS 31 -6.998 -0.901 0.228 229 HA LYS 31 HA LYS 31 -8.680 0.792 1.793 230 HB2 LYS 31 2HB LYS 31 -7.555 -1.970 2.298 231 HB3 LYS 31 1HB LYS 31 -8.693 -1.166 3.366 232 HG2 LYS 31 2HG LYS 31 -10.320 -1.081 1.506 233 HG3 LYS 31 1HG LYS 31 -9.181 -1.994 0.513 234 HD2 LYS 31 2HD LYS 31 -9.310 -3.876 1.937 235 HD3 LYS 31 1HD LYS 31 -10.164 -2.969 3.176 236 HE2 LYS 31 2HE LYS 31 -12.003 -2.655 1.455 237 HE3 LYS 31 1HE LYS 31 -11.166 -3.874 0.500 238 HZ1 LYS 31 1HZ LYS 31 -12.919 -4.847 1.854 239 HZ2 LYS 31 2HZ LYS 31 -12.207 -4.249 3.250 240 HZ3 LYS 31 3HZ LYS 31 -11.421 -5.440 2.379 241 H TYR 32 H TYR 32 -5.429 -0.490 1.956 242 HA TYR 32 HA TYR 32 -4.475 1.780 3.255 243 HB2 TYR 32 2HB TYR 32 -3.580 0.737 5.308 244 HB3 TYR 32 1HB TYR 32 -5.335 0.741 5.317 245 HD1 TYR 32 1HD TYR 32 -2.300 -1.313 5.260 246 HD2 TYR 32 2HD TYR 32 -6.553 -1.405 5.180 247 HE1 TYR 32 1HE TYR 32 -2.252 -3.685 5.817 248 HE2 TYR 32 2HE TYR 32 -6.508 -3.786 5.738 249 HH TYR 32 HH TYR 32 -3.740 -5.356 6.852 250 H GLY 33 H GLY 33 -2.135 1.599 3.585 251 HA2 GLY 33 2HA GLY 33 -0.943 -0.473 1.882 252 HA3 GLY 33 1HA GLY 33 -0.390 1.207 1.881 253 H SER 34 H SER 34 0.854 -1.464 2.747 254 HA SER 34 HA SER 34 1.950 -0.342 5.187 255 HB2 SER 34 2HB SER 34 0.782 -3.128 5.057 256 HB3 SER 34 1HB SER 34 1.768 -2.511 6.384 257 HG SER 34 HG SER 34 -0.116 -0.729 5.936 258 H CYS 35 H CYS 35 3.962 -1.230 5.797 259 HA CYS 35 HA CYS 35 5.511 -1.834 3.461 260 HB2 CYS 35 2HB CYS 35 6.275 -0.110 4.982 261 HB3 CYS 35 1HB CYS 35 6.322 -1.273 6.301 262 H SER 36 H SER 36 6.019 -3.682 2.848 263 HA SER 36 HA SER 36 6.280 -5.903 4.721 264 HB2 SER 36 2HB SER 36 5.434 -5.994 1.812 265 HB3 SER 36 1HB SER 36 5.432 -7.328 2.967 266 HG SER 36 HG SER 36 3.973 -5.551 4.122 267 H HIS 37 H HIS 37 8.457 -6.229 4.897 268 HA HIS 37 HA HIS 37 10.600 -6.723 4.403 269 HB2 HIS 37 2HB HIS 37 9.605 -7.178 1.586 270 HB3 HIS 37 1HB HIS 37 11.159 -7.704 2.211 271 HD1 HIS 37 1HD HIS 37 11.100 -9.786 3.849 272 HD2 HIS 37 2HD HIS 37 7.450 -8.760 2.151 273 HE1 HIS 37 1HE HIS 37 9.565 -11.746 4.260 274 H GLY 38 H GLY 38 9.533 -3.914 3.906 275 HA2 GLY 38 2HA GLY 38 10.928 -2.025 3.655 276 HA3 GLY 38 1HA GLY 38 12.029 -2.999 2.688 277 H ASP 39 H ASP 39 8.802 -3.377 1.852 278 HA ASP 39 HA ASP 39 8.799 -1.200 -0.139 279 HB2 ASP 39 2HB ASP 39 7.981 -4.077 -0.587 280 HB3 ASP 39 1HB ASP 39 7.532 -2.778 -1.677 281 H CYS 40 H CYS 40 6.559 -0.541 -0.582 282 HA CYS 40 HA CYS 40 4.899 -1.449 1.625 283 HB2 CYS 40 2HB CYS 40 4.758 1.089 0.031 284 HB3 CYS 40 1HB CYS 40 3.623 0.571 1.286 285 H TYR 41 H TYR 41 3.342 -2.734 1.269 286 HA TYR 41 HA TYR 41 2.480 -3.158 -1.466 287 HB2 TYR 41 2HB TYR 41 2.344 -4.834 1.026 288 HB3 TYR 41 1HB TYR 41 1.303 -5.187 -0.349 289 HD1 TYR 41 1HD TYR 41 4.897 -4.155 -0.106 290 HD2 TYR 41 2HD TYR 41 2.102 -7.066 -1.436 291 HE1 TYR 41 1HE TYR 41 6.701 -5.388 -1.191 292 HE2 TYR 41 2HE TYR 41 3.914 -8.312 -2.521 293 HH TYR 41 HH TYR 41 7.208 -7.593 -1.946 294 H CYS 42 H CYS 42 0.311 -3.362 -1.972 295 HA CYS 42 HA CYS 42 -1.306 -1.449 -0.491 296 HB2 CYS 42 2HB CYS 42 -1.417 -2.436 -3.323 297 HB3 CYS 42 1HB CYS 42 -2.635 -1.396 -2.599 298 H TYR 43 H TYR 43 -2.984 -2.118 0.625 299 HA TYR 43 HA TYR 43 -3.816 -4.856 0.204 300 HB2 TYR 43 2HB TYR 43 -3.993 -3.073 2.635 301 HB3 TYR 43 1HB TYR 43 -4.739 -4.666 2.532 302 HD1 TYR 43 1HD TYR 43 -3.492 -6.580 3.067 303 HD2 TYR 43 2HD TYR 43 -1.421 -2.955 2.279 304 HE1 TYR 43 1HE TYR 43 -1.376 -7.638 3.737 305 HE2 TYR 43 2HE TYR 43 0.689 -4.004 2.943 306 HH TYR 43 HH TYR 43 1.467 -5.875 4.291 307 H TYR 44 H TYR 44 -5.586 -5.222 -0.694 308 HA TYR 44 HA TYR 44 -7.780 -3.214 -0.745 309 HB2 TYR 44 2HB TYR 44 -7.129 -5.226 -2.922 310 HB3 TYR 44 1HB TYR 44 -8.310 -3.939 -2.993 311 HD1 TYR 44 1HD TYR 44 -4.866 -4.891 -3.473 312 HD2 TYR 44 2HD TYR 44 -7.530 -1.588 -3.340 313 HE1 TYR 44 1HE TYR 44 -3.242 -3.551 -4.698 314 HE2 TYR 44 2HE TYR 44 -5.902 -0.216 -4.559 315 HH TYR 44 HH TYR 44 -3.399 -0.212 -4.943 316 H HIS 45 H HIS 45 -9.590 -4.982 -1.994 317 HA HIS 45 HA HIS 45 -9.549 -7.360 -0.287 318 HB2 HIS 45 2HB HIS 45 -11.994 -7.539 -0.616 319 HB3 HIS 45 1HB HIS 45 -11.573 -5.997 0.109 320 HD1 HIS 45 1HD HIS 45 -13.167 -7.500 -2.949 321 HD2 HIS 45 2HD HIS 45 -12.031 -3.755 -1.544 322 HE1 HIS 45 1HE HIS 45 -14.310 -5.838 -4.414 323 H CYS 46 H CYS 46 -9.625 -9.379 -1.270 324 HA CYS 46 HA CYS 46 -9.833 -9.438 -4.171 325 HB2 CYS 46 2HB CYS 46 -7.844 -10.886 -2.422 326 HB3 CYS 46 1HB CYS 46 -8.088 -11.185 -4.132 Start of MODEL 5 1 H1 ALA 1 H ALA 1 -13.849 -8.125 5.858 2 HA ALA 1 HA ALA 1 -14.054 -10.191 3.879 3 HB1 ALA 1 1HB ALA 1 -14.643 -7.857 3.421 4 HB2 ALA 1 2HB ALA 1 -13.375 -8.396 2.320 5 HB3 ALA 1 3HB ALA 1 -12.972 -7.370 3.691 6 H LYS 2 H LYS 2 -12.085 -10.255 2.167 7 HA LYS 2 HA LYS 2 -9.757 -10.804 3.826 8 HB2 LYS 2 2HB LYS 2 -9.011 -12.365 2.029 9 HB3 LYS 2 1HB LYS 2 -10.511 -12.847 2.795 10 HG2 LYS 2 2HG LYS 2 -11.752 -11.953 0.880 11 HG3 LYS 2 1HG LYS 2 -10.209 -11.518 0.124 12 HD2 LYS 2 2HD LYS 2 -9.554 -13.881 0.168 13 HD3 LYS 2 1HD LYS 2 -11.101 -14.287 0.894 14 HE2 LYS 2 2HE LYS 2 -12.273 -13.453 -1.083 15 HE3 LYS 2 1HE LYS 2 -10.733 -13.006 -1.813 16 HZ1 LYS 2 1HZ LYS 2 -11.578 -15.760 -1.113 17 HZ2 LYS 2 2HZ LYS 2 -10.099 -15.343 -1.755 18 HZ3 LYS 2 3HZ LYS 2 -11.498 -15.124 -2.670 19 H HIS 3 H HIS 3 -7.762 -10.124 3.216 20 HA HIS 3 HA HIS 3 -7.974 -7.690 1.675 21 HB2 HIS 3 2HB HIS 3 -5.806 -7.066 2.772 22 HB3 HIS 3 1HB HIS 3 -7.201 -7.181 3.835 23 HD1 HIS 3 1HD HIS 3 -6.919 -8.715 5.868 24 HD2 HIS 3 2HD HIS 3 -3.951 -9.250 3.008 25 HE1 HIS 3 1HE HIS 3 -5.198 -10.217 6.923 26 H CYS 4 H CYS 4 -7.122 -7.364 -0.105 27 HA CYS 4 HA CYS 4 -5.185 -9.235 -1.186 28 HB2 CYS 4 2HB CYS 4 -7.259 -7.448 -2.359 29 HB3 CYS 4 1HB CYS 4 -5.850 -7.748 -3.345 30 H GLY 5 H GLY 5 -3.179 -8.622 -0.792 31 HA2 GLY 5 2HA GLY 5 -2.556 -5.820 -0.359 32 HA3 GLY 5 1HA GLY 5 -1.472 -7.184 -0.126 33 H LYS 6 H LYS 6 -1.586 -4.523 -1.726 34 HA LYS 6 HA LYS 6 -1.061 -5.322 -4.401 35 HB2 LYS 6 2HB LYS 6 -1.836 -3.099 -3.745 36 HB3 LYS 6 1HB LYS 6 -0.257 -2.789 -3.016 37 HG2 LYS 6 2HG LYS 6 0.787 -3.049 -5.229 38 HG3 LYS 6 1HG LYS 6 -0.800 -3.330 -5.937 39 HD2 LYS 6 2HD LYS 6 -0.211 -1.044 -6.353 40 HD3 LYS 6 1HD LYS 6 -1.480 -1.065 -5.140 41 HE2 LYS 6 2HE LYS 6 0.180 -0.740 -3.369 42 HE3 LYS 6 1HE LYS 6 1.470 -0.761 -4.569 43 HZ1 LYS 6 1HZ LYS 6 0.532 1.234 -5.553 44 HZ2 LYS 6 2HZ LYS 6 0.846 1.495 -3.912 45 HZ3 LYS 6 3HZ LYS 6 -0.731 1.235 -4.445 46 H HIS 7 H HIS 7 0.607 -6.254 -5.016 47 HA HIS 7 HA HIS 7 2.898 -6.650 -3.380 48 HB2 HIS 7 2HB HIS 7 2.040 -7.624 -6.071 49 HB3 HIS 7 1HB HIS 7 3.662 -7.916 -5.470 50 HD1 HIS 7 1HD HIS 7 0.096 -9.033 -5.035 51 HD2 HIS 7 2HD HIS 7 3.812 -9.651 -3.271 52 HE1 HIS 7 1HE HIS 7 -0.163 -11.063 -3.583 53 H SER 8 H SER 8 5.011 -6.146 -3.912 54 HA SER 8 HA SER 8 5.222 -3.541 -5.088 55 HB2 SER 8 2HB SER 8 6.372 -4.141 -2.972 56 HB3 SER 8 1HB SER 8 7.354 -5.302 -3.854 57 HG SER 8 HG SER 8 8.361 -3.308 -3.477 58 H LYS 9 H LYS 9 4.693 -4.120 -7.201 59 HA LYS 9 HA LYS 9 6.773 -5.575 -8.663 60 HB2 LYS 9 2HB LYS 9 4.009 -4.748 -9.537 61 HB3 LYS 9 1HB LYS 9 5.182 -5.520 -10.589 62 HG2 LYS 9 2HG LYS 9 3.946 -6.711 -8.110 63 HG3 LYS 9 1HG LYS 9 3.578 -7.134 -9.782 64 HD2 LYS 9 2HD LYS 9 5.975 -7.802 -10.056 65 HD3 LYS 9 1HD LYS 9 6.186 -7.561 -8.322 66 HE2 LYS 9 2HE LYS 9 5.814 -9.903 -8.770 67 HE3 LYS 9 1HE LYS 9 4.421 -9.240 -7.914 68 HZ1 LYS 9 1HZ LYS 9 3.242 -9.094 -9.997 69 HZ2 LYS 9 2HZ LYS 9 3.785 -10.678 -9.774 70 HZ3 LYS 9 3HZ LYS 9 4.584 -9.654 -10.842 71 H SER 10 H SER 10 4.827 -2.634 -9.186 72 HA SER 10 HA SER 10 7.139 -1.552 -10.636 73 HB2 SER 10 2HB SER 10 4.204 -0.885 -10.894 74 HB3 SER 10 1HB SER 10 5.510 -0.191 -11.856 75 HG SER 10 HG SER 10 4.192 -2.185 -12.594 76 H TRP 11 H TRP 11 6.296 -1.417 -7.660 77 HA TRP 11 HA TRP 11 6.260 1.505 -7.478 78 HB2 TRP 11 2HB TRP 11 4.973 -0.456 -5.555 79 HB3 TRP 11 1HB TRP 11 5.004 1.295 -5.367 80 HD1 TRP 11 HD TRP 11 3.425 2.723 -6.983 81 HE1 TRP 11 1HE TRP 11 1.314 2.079 -8.366 82 HE3 TRP 11 3HE TRP 11 3.896 -2.342 -6.882 83 HZ2 TRP 11 2HZ TRP 11 0.061 -0.265 -9.280 84 HZ3 TRP 11 3HZ TRP 11 2.209 -3.720 -8.037 85 HH2 TRP 11 HH TRP 11 0.333 -2.687 -9.207 86 H ASN 12 H ASN 12 8.388 1.853 -7.239 87 HA ASN 12 HA ASN 12 9.683 0.468 -5.025 88 HB2 ASN 12 2HB ASN 12 11.838 0.780 -6.106 89 HB3 ASN 12 1HB ASN 12 10.754 -0.121 -7.150 90 HD21 ASN 12 1HD2 ASN 12 13.148 1.390 -7.736 91 HD22 ASN 12 2HD2 ASN 12 12.731 2.567 -8.919 92 H GLY 13 H GLY 13 11.197 1.647 -3.789 93 HA2 GLY 13 2HA GLY 13 12.079 4.097 -3.763 94 HA3 GLY 13 1HA GLY 13 10.366 4.391 -3.440 95 H LYS 14 H LYS 14 11.211 5.205 -1.391 96 HA LYS 14 HA LYS 14 12.112 3.205 0.486 97 HB2 LYS 14 2HB LYS 14 13.068 5.442 0.588 98 HB3 LYS 14 1HB LYS 14 11.468 6.139 0.789 99 HG2 LYS 14 2HG LYS 14 11.259 5.035 2.944 100 HG3 LYS 14 1HG LYS 14 12.858 4.324 2.748 101 HD2 LYS 14 2HD LYS 14 13.834 6.560 2.645 102 HD3 LYS 14 1HD LYS 14 12.231 7.270 2.824 103 HE2 LYS 14 2HE LYS 14 12.000 6.162 4.994 104 HE3 LYS 14 1HE LYS 14 13.629 5.510 4.821 105 HZ1 LYS 14 1HZ LYS 14 12.923 8.390 4.949 106 HZ2 LYS 14 2HZ LYS 14 14.478 7.772 4.780 107 HZ3 LYS 14 3HZ LYS 14 13.615 7.480 6.186 108 H CYS 15 H CYS 15 10.885 2.425 2.151 109 HA CYS 15 HA CYS 15 8.071 2.493 1.658 110 HB2 CYS 15 2HB CYS 15 9.321 0.394 2.267 111 HB3 CYS 15 1HB CYS 15 9.518 1.060 3.884 112 H PHE 16 H PHE 16 7.332 4.417 2.181 113 HA PHE 16 HA PHE 16 7.714 5.421 4.894 114 HB2 PHE 16 2HB PHE 16 6.354 6.587 2.465 115 HB3 PHE 16 1HB PHE 16 6.307 7.343 4.051 116 HD1 PHE 16 1HD PHE 16 8.353 8.337 4.988 117 HD2 PHE 16 2HD PHE 16 8.266 6.739 1.041 118 HE1 PHE 16 1HE PHE 16 10.379 9.603 4.432 119 HE2 PHE 16 2HE PHE 16 10.289 8.005 0.482 120 HZ PHE 16 HZ PHE 16 11.352 9.444 2.181 121 H HIS 17 H HIS 17 6.422 4.474 6.283 122 HA HIS 17 HA HIS 17 4.260 2.857 5.735 123 HB2 HIS 17 2HB HIS 17 4.979 4.323 8.272 124 HB3 HIS 17 1HB HIS 17 3.648 3.182 8.179 125 HD1 HIS 17 1HD HIS 17 4.358 1.002 9.180 126 HD2 HIS 17 2HD HIS 17 7.476 2.836 7.118 127 HE1 HIS 17 1HE HIS 17 6.345 -0.507 9.433 128 H LYS 18 H LYS 18 4.069 6.202 6.976 129 HA LYS 18 HA LYS 18 1.222 6.162 6.757 130 HB2 LYS 18 2HB LYS 18 2.418 7.538 8.476 131 HB3 LYS 18 1HB LYS 18 2.995 8.581 7.183 132 HG2 LYS 18 2HG LYS 18 0.698 9.150 6.591 133 HG3 LYS 18 1HG LYS 18 0.100 8.104 7.873 134 HD2 LYS 18 2HD LYS 18 1.220 9.549 9.532 135 HD3 LYS 18 1HD LYS 18 1.767 10.603 8.223 136 HE2 LYS 18 2HE LYS 18 -0.608 10.933 7.571 137 HE3 LYS 18 1HE LYS 18 -1.089 9.993 8.971 138 HZ1 LYS 18 1HZ LYS 18 -1.223 12.365 9.385 139 HZ2 LYS 18 2HZ LYS 18 0.411 12.563 9.082 140 HZ3 LYS 18 3HZ LYS 18 -0.098 11.659 10.411 141 H LYS 19 H LYS 19 3.853 7.472 4.825 142 HA LYS 19 HA LYS 19 2.123 8.948 3.125 143 HB2 LYS 19 2HB LYS 19 4.956 8.065 2.589 144 HB3 LYS 19 1HB LYS 19 4.050 9.155 1.564 145 HG2 LYS 19 2HG LYS 19 4.847 9.663 4.430 146 HG3 LYS 19 1HG LYS 19 5.588 10.374 3.000 147 HD2 LYS 19 2HD LYS 19 2.726 10.789 3.907 148 HD3 LYS 19 1HD LYS 19 4.044 11.932 4.105 149 HE2 LYS 19 2HE LYS 19 4.267 12.111 1.679 150 HE3 LYS 19 1HE LYS 19 2.950 10.962 1.466 151 HZ1 LYS 19 1HZ LYS 19 1.455 12.534 2.565 152 HZ2 LYS 19 2HZ LYS 19 2.194 13.240 1.225 153 HZ3 LYS 19 3HZ LYS 19 2.726 13.632 2.760 154 H CYS 20 H CYS 20 3.548 5.688 2.772 155 HA CYS 20 HA CYS 20 2.337 5.286 0.245 156 HB2 CYS 20 2HB CYS 20 3.276 3.260 2.293 157 HB3 CYS 20 1HB CYS 20 2.698 2.865 0.678 158 H ASN 21 H ASN 21 1.304 4.701 3.605 159 HA ASN 21 HA ASN 21 -1.026 3.294 3.079 160 HB2 ASN 21 2HB ASN 21 -0.233 3.652 5.368 161 HB3 ASN 21 1HB ASN 21 -0.566 5.375 5.232 162 HD21 ASN 21 1HD2 ASN 21 -2.697 6.109 5.465 163 HD22 ASN 21 2HD2 ASN 21 -3.968 5.082 5.971 164 H HIS 22 H HIS 22 -0.613 6.797 3.341 165 HA HIS 22 HA HIS 22 -3.314 7.244 2.627 166 HB2 HIS 22 2HB HIS 22 -1.014 9.133 2.978 167 HB3 HIS 22 1HB HIS 22 -2.610 9.682 2.468 168 HD1 HIS 22 1HD HIS 22 -4.382 9.923 4.286 169 HD2 HIS 22 2HD HIS 22 -0.937 8.023 5.590 170 HE1 HIS 22 1HE HIS 22 -4.648 9.670 6.756 171 H TRP 23 H TRP 23 -0.363 7.137 0.774 172 HA TRP 23 HA TRP 23 -1.210 8.334 -1.623 173 HB2 TRP 23 2HB TRP 23 1.117 7.433 -1.037 174 HB3 TRP 23 1HB TRP 23 0.493 5.832 -1.376 175 HD1 TRP 23 HD TRP 23 -0.737 5.934 -4.149 176 HE1 TRP 23 1HE TRP 23 0.579 6.673 -6.247 177 HE3 TRP 23 3HE TRP 23 3.002 8.580 -1.882 178 HZ2 TRP 23 2HZ TRP 23 2.894 8.158 -6.844 179 HZ3 TRP 23 3HZ TRP 23 4.736 9.614 -3.293 180 HH2 TRP 23 HH TRP 23 4.676 9.403 -5.717 181 H CYS 24 H CYS 24 -1.292 4.994 -0.563 182 HA CYS 24 HA CYS 24 -2.831 4.043 -2.710 183 HB2 CYS 24 2HB CYS 24 -2.165 2.916 -0.019 184 HB3 CYS 24 1HB CYS 24 -2.993 1.988 -1.255 185 H MET 25 H MET 25 -3.684 4.956 0.614 186 HA MET 25 HA MET 25 -6.355 4.125 0.556 187 HB2 MET 25 2HB MET 25 -5.145 4.673 2.612 188 HB3 MET 25 1HB MET 25 -5.059 6.352 2.116 189 HG2 MET 25 2HG MET 25 -7.460 6.567 2.326 190 HG3 MET 25 1HG MET 25 -7.588 4.858 2.754 191 HE1 MET 25 1HE MET 25 -8.959 5.601 4.942 192 HE2 MET 25 2HE MET 25 -8.755 7.297 4.504 193 HE3 MET 25 3HE MET 25 -8.341 6.751 6.129 194 H GLU 26 H GLU 26 -4.919 7.269 -0.267 195 HA GLU 26 HA GLU 26 -7.470 8.451 -0.811 196 HB2 GLU 26 2HB GLU 26 -5.457 9.672 0.061 197 HB3 GLU 26 1HB GLU 26 -4.706 9.449 -1.506 198 HG2 GLU 26 2HG GLU 26 -5.589 11.670 -1.331 199 HG3 GLU 26 1HG GLU 26 -6.520 10.766 -2.528 200 H LYS 27 H LYS 27 -4.648 7.574 -2.872 201 HA LYS 27 HA LYS 27 -6.161 8.270 -5.200 202 HB2 LYS 27 2HB LYS 27 -3.829 8.865 -5.183 203 HB3 LYS 27 1HB LYS 27 -3.355 7.194 -4.931 204 HG2 LYS 27 2HG LYS 27 -2.967 7.850 -7.241 205 HG3 LYS 27 1HG LYS 27 -4.223 6.616 -7.146 206 HD2 LYS 27 2HD LYS 27 -5.929 8.436 -7.273 207 HD3 LYS 27 1HD LYS 27 -4.620 9.583 -7.550 208 HE2 LYS 27 2HE LYS 27 -5.347 7.228 -9.295 209 HE3 LYS 27 1HE LYS 27 -5.680 8.916 -9.644 210 HZ1 LYS 27 1HZ LYS 27 -3.006 7.631 -9.485 211 HZ2 LYS 27 2HZ LYS 27 -3.261 9.292 -9.632 212 HZ3 LYS 27 3HZ LYS 27 -3.763 8.260 -10.853 213 H GLU 28 H GLU 28 -5.192 5.171 -3.739 214 HA GLU 28 HA GLU 28 -6.297 3.848 -6.127 215 HB2 GLU 28 2HB GLU 28 -4.724 2.629 -3.864 216 HB3 GLU 28 1HB GLU 28 -5.152 1.861 -5.385 217 HG2 GLU 28 2HG GLU 28 -3.728 3.456 -6.575 218 HG3 GLU 28 1HG GLU 28 -3.284 4.194 -5.036 219 H ASP 29 H ASP 29 -7.253 4.915 -3.263 220 HA ASP 29 HA ASP 29 -8.679 4.407 -1.634 221 HB2 ASP 29 2HB ASP 29 -10.315 4.756 -3.424 222 HB3 ASP 29 1HB ASP 29 -10.183 3.068 -3.901 223 H ALA 30 H ALA 30 -6.705 3.058 -1.212 224 HA ALA 30 HA ALA 30 -7.308 0.241 -0.848 225 HB1 ALA 30 1HB ALA 30 -4.936 1.880 0.049 226 HB2 ALA 30 2HB ALA 30 -5.011 0.895 -1.412 227 HB3 ALA 30 3HB ALA 30 -5.083 0.127 0.175 228 H LYS 31 H LYS 31 -7.271 -0.684 1.234 229 HA LYS 31 HA LYS 31 -8.759 0.914 3.083 230 HB2 LYS 31 2HB LYS 31 -7.685 -1.902 3.321 231 HB3 LYS 31 1HB LYS 31 -8.664 -1.119 4.555 232 HG2 LYS 31 2HG LYS 31 -10.458 -0.833 2.889 233 HG3 LYS 31 1HG LYS 31 -9.480 -1.738 1.734 234 HD2 LYS 31 2HD LYS 31 -9.589 -3.703 3.095 235 HD3 LYS 31 1HD LYS 31 -10.364 -2.817 4.407 236 HE2 LYS 31 2HE LYS 31 -11.502 -3.307 1.668 237 HE3 LYS 31 1HE LYS 31 -12.012 -4.116 3.156 238 HZ1 LYS 31 1HZ LYS 31 -12.701 -1.876 3.978 239 HZ2 LYS 31 2HZ LYS 31 -13.545 -2.367 2.618 240 HZ3 LYS 31 3HZ LYS 31 -12.318 -1.239 2.466 241 H TYR 32 H TYR 32 -5.659 -0.764 3.232 242 HA TYR 32 HA TYR 32 -4.543 1.470 4.623 243 HB2 TYR 32 2HB TYR 32 -3.608 -0.022 6.456 244 HB3 TYR 32 1HB TYR 32 -5.318 0.366 6.575 245 HD1 TYR 32 1HD TYR 32 -6.991 -1.375 6.161 246 HD2 TYR 32 2HD TYR 32 -2.840 -2.296 6.125 247 HE1 TYR 32 1HE TYR 32 -7.528 -3.734 6.375 248 HE2 TYR 32 2HE TYR 32 -3.371 -4.682 6.332 249 HH TYR 32 HH TYR 32 -6.535 -5.859 5.902 250 H GLY 33 H GLY 33 -2.463 1.717 4.268 251 HA2 GLY 33 2HA GLY 33 -1.122 -0.371 2.711 252 HA3 GLY 33 1HA GLY 33 -0.690 1.342 2.656 253 H SER 34 H SER 34 0.246 -1.532 3.777 254 HA SER 34 HA SER 34 1.446 -0.420 6.220 255 HB2 SER 34 2HB SER 34 0.961 -3.315 5.531 256 HB3 SER 34 1HB SER 34 1.450 -2.655 7.085 257 HG SER 34 HG SER 34 -0.712 -1.372 6.386 258 H CYS 35 H CYS 35 3.613 -1.645 6.654 259 HA CYS 35 HA CYS 35 5.029 -1.747 4.095 260 HB2 CYS 35 2HB CYS 35 5.673 -0.007 5.849 261 HB3 CYS 35 1HB CYS 35 6.239 -1.358 6.824 262 H SER 36 H SER 36 5.698 -3.586 3.456 263 HA SER 36 HA SER 36 5.887 -5.763 5.387 264 HB2 SER 36 2HB SER 36 5.415 -5.859 2.408 265 HB3 SER 36 1HB SER 36 5.440 -7.232 3.512 266 HG SER 36 HG SER 36 3.381 -6.642 3.104 267 H HIS 37 H HIS 37 8.001 -5.573 5.961 268 HA HIS 37 HA HIS 37 10.238 -5.754 5.902 269 HB2 HIS 37 2HB HIS 37 9.588 -7.468 3.502 270 HB3 HIS 37 1HB HIS 37 11.179 -7.391 4.239 271 HD1 HIS 37 1HD HIS 37 11.466 -8.571 6.561 272 HD2 HIS 37 2HD HIS 37 7.681 -8.923 4.879 273 HE1 HIS 37 1HE HIS 37 10.270 -10.310 7.920 274 H GLY 38 H GLY 38 9.271 -3.402 4.644 275 HA2 GLY 38 2HA GLY 38 10.729 -1.676 3.885 276 HA3 GLY 38 1HA GLY 38 11.630 -2.880 2.981 277 H ASP 39 H ASP 39 8.504 -3.619 2.353 278 HA ASP 39 HA ASP 39 8.393 -1.716 0.111 279 HB2 ASP 39 2HB ASP 39 7.612 -4.629 0.161 280 HB3 ASP 39 1HB ASP 39 7.074 -3.522 -1.097 281 H CYS 40 H CYS 40 6.443 -0.788 -0.403 282 HA CYS 40 HA CYS 40 4.600 -0.664 1.790 283 HB2 CYS 40 2HB CYS 40 4.612 0.768 -0.879 284 HB3 CYS 40 1HB CYS 40 3.529 1.111 0.464 285 H TYR 41 H TYR 41 3.040 -2.108 1.989 286 HA TYR 41 HA TYR 41 1.844 -3.199 -0.431 287 HB2 TYR 41 2HB TYR 41 2.409 -4.436 2.218 288 HB3 TYR 41 1HB TYR 41 0.973 -4.971 1.348 289 HD1 TYR 41 1HD TYR 41 4.593 -4.292 0.642 290 HD2 TYR 41 2HD TYR 41 1.198 -6.747 -0.075 291 HE1 TYR 41 1HE TYR 41 5.941 -5.731 -0.831 292 HE2 TYR 41 2HE TYR 41 2.528 -8.182 -1.531 293 HH TYR 41 HH TYR 41 5.857 -8.107 -1.685 294 H CYS 42 H CYS 42 0.095 -2.421 -0.947 295 HA CYS 42 HA CYS 42 -1.620 -1.107 1.016 296 HB2 CYS 42 2HB CYS 42 -1.630 -0.956 -1.994 297 HB3 CYS 42 1HB CYS 42 -2.528 0.092 -0.904 298 H TYR 43 H TYR 43 -3.266 -2.154 1.743 299 HA TYR 43 HA TYR 43 -4.102 -4.565 0.378 300 HB2 TYR 43 2HB TYR 43 -4.641 -3.544 3.156 301 HB3 TYR 43 1HB TYR 43 -5.240 -5.071 2.517 302 HD1 TYR 43 1HD TYR 43 -3.722 -6.948 2.194 303 HD2 TYR 43 2HD TYR 43 -2.291 -3.244 3.690 304 HE1 TYR 43 1HE TYR 43 -1.658 -8.041 2.900 305 HE2 TYR 43 2HE TYR 43 -0.220 -4.317 4.397 306 HH TYR 43 HH TYR 43 0.673 -7.456 3.429 307 H TYR 44 H TYR 44 -5.830 -4.713 -0.684 308 HA TYR 44 HA TYR 44 -8.027 -2.761 -0.358 309 HB2 TYR 44 2HB TYR 44 -7.522 -4.588 -2.706 310 HB3 TYR 44 1HB TYR 44 -8.584 -3.193 -2.644 311 HD1 TYR 44 1HD TYR 44 -7.480 -0.896 -2.464 312 HD2 TYR 44 2HD TYR 44 -5.352 -4.423 -3.459 313 HE1 TYR 44 1HE TYR 44 -5.694 0.460 -3.439 314 HE2 TYR 44 2HE TYR 44 -3.573 -3.074 -4.450 315 HH TYR 44 HH TYR 44 -3.247 0.285 -4.161 316 H HIS 45 H HIS 45 -10.151 -3.977 -1.003 317 HA HIS 45 HA HIS 45 -10.064 -6.586 0.274 318 HB2 HIS 45 2HB HIS 45 -12.503 -6.581 0.279 319 HB3 HIS 45 1HB HIS 45 -11.932 -5.076 0.960 320 HD1 HIS 45 1HD HIS 45 -14.503 -6.276 -1.135 321 HD2 HIS 45 2HD HIS 45 -11.959 -2.991 -1.336 322 HE1 HIS 45 1HE HIS 45 -15.643 -4.613 -2.619 323 H CYS 46 H CYS 46 -10.153 -8.416 -0.771 324 HA CYS 46 HA CYS 46 -9.939 -8.592 -3.563 325 HB2 CYS 46 2HB CYS 46 -10.756 -10.713 -1.598 326 HB3 CYS 46 1HB CYS 46 -10.060 -10.975 -3.187 Start of MODEL 6 1 H1 ALA 1 H ALA 1 -15.480 -9.121 5.859 2 HA ALA 1 HA ALA 1 -14.563 -9.814 3.823 3 HB1 ALA 1 1HB ALA 1 -13.792 -6.922 3.409 4 HB2 ALA 1 2HB ALA 1 -15.216 -7.706 2.731 5 HB3 ALA 1 3HB ALA 1 -13.603 -8.223 2.234 6 H LYS 2 H LYS 2 -12.287 -10.128 3.039 7 HA LYS 2 HA LYS 2 -10.490 -10.023 5.336 8 HB2 LYS 2 2HB LYS 2 -10.869 -12.208 4.272 9 HB3 LYS 2 1HB LYS 2 -10.446 -11.537 2.710 10 HG2 LYS 2 2HG LYS 2 -8.651 -12.882 3.517 11 HG3 LYS 2 1HG LYS 2 -8.143 -11.195 3.537 12 HD2 LYS 2 2HD LYS 2 -8.606 -11.102 5.948 13 HD3 LYS 2 1HD LYS 2 -9.089 -12.799 5.914 14 HE2 LYS 2 2HE LYS 2 -6.367 -11.707 5.214 15 HE3 LYS 2 1HE LYS 2 -6.793 -12.554 6.697 16 HZ1 LYS 2 1HZ LYS 2 -5.707 -14.016 5.140 17 HZ2 LYS 2 2HZ LYS 2 -6.864 -13.714 3.956 18 HZ3 LYS 2 3HZ LYS 2 -7.295 -14.518 5.375 19 H HIS 3 H HIS 3 -8.375 -9.124 5.038 20 HA HIS 3 HA HIS 3 -8.244 -7.010 3.189 21 HB2 HIS 3 2HB HIS 3 -5.890 -6.801 3.806 22 HB3 HIS 3 1HB HIS 3 -6.953 -6.735 5.218 23 HD1 HIS 3 1HD HIS 3 -6.565 -8.660 6.983 24 HD2 HIS 3 2HD HIS 3 -4.131 -8.933 3.629 25 HE1 HIS 3 1HE HIS 3 -4.758 -10.314 7.561 26 H CYS 4 H CYS 4 -7.594 -6.941 1.288 27 HA CYS 4 HA CYS 4 -6.745 -9.413 0.065 28 HB2 CYS 4 2HB CYS 4 -8.840 -7.996 -0.542 29 HB3 CYS 4 1HB CYS 4 -7.677 -6.941 -1.318 30 H GLY 5 H GLY 5 -4.592 -9.449 -0.027 31 HA2 GLY 5 2HA GLY 5 -3.082 -6.976 -0.165 32 HA3 GLY 5 1HA GLY 5 -2.431 -8.585 0.120 33 H LYS 6 H LYS 6 -2.280 -6.184 -1.957 34 HA LYS 6 HA LYS 6 -2.059 -8.004 -4.233 35 HB2 LYS 6 2HB LYS 6 -3.633 -6.125 -4.519 36 HB3 LYS 6 1HB LYS 6 -2.293 -4.998 -4.272 37 HG2 LYS 6 2HG LYS 6 -1.188 -6.017 -6.262 38 HG3 LYS 6 1HG LYS 6 -2.641 -6.972 -6.531 39 HD2 LYS 6 2HD LYS 6 -2.750 -5.058 -7.977 40 HD3 LYS 6 1HD LYS 6 -3.926 -4.820 -6.686 41 HE2 LYS 6 2HE LYS 6 -2.358 -3.347 -5.516 42 HE3 LYS 6 1HE LYS 6 -1.155 -3.627 -6.773 43 HZ1 LYS 6 1HZ LYS 6 -3.800 -2.347 -7.173 44 HZ2 LYS 6 2HZ LYS 6 -2.612 -2.545 -8.357 45 HZ3 LYS 6 3HZ LYS 6 -2.343 -1.527 -7.052 46 H HIS 7 H HIS 7 -0.156 -8.355 -4.938 47 HA HIS 7 HA HIS 7 2.184 -7.301 -3.667 48 HB2 HIS 7 2HB HIS 7 1.882 -9.657 -4.709 49 HB3 HIS 7 1HB HIS 7 2.103 -8.866 -6.261 50 HD1 HIS 7 1HD HIS 7 4.009 -10.818 -4.037 51 HD2 HIS 7 2HD HIS 7 4.717 -7.211 -5.995 52 HE1 HIS 7 1HE HIS 7 6.483 -10.538 -4.090 53 H SER 8 H SER 8 3.091 -5.405 -4.193 54 HA SER 8 HA SER 8 2.253 -4.196 -6.711 55 HB2 SER 8 2HB SER 8 1.377 -3.059 -4.736 56 HB3 SER 8 1HB SER 8 3.002 -2.900 -4.081 57 HG SER 8 HG SER 8 1.712 -1.460 -6.052 58 H LYS 9 H LYS 9 3.737 -2.645 -7.605 59 HA LYS 9 HA LYS 9 6.484 -3.527 -7.670 60 HB2 LYS 9 2HB LYS 9 5.286 -2.911 -9.758 61 HB3 LYS 9 1HB LYS 9 5.027 -1.295 -9.126 62 HG2 LYS 9 2HG LYS 9 6.809 -1.340 -10.790 63 HG3 LYS 9 1HG LYS 9 7.419 -0.862 -9.204 64 HD2 LYS 9 2HD LYS 9 8.202 -3.143 -8.833 65 HD3 LYS 9 1HD LYS 9 7.630 -3.600 -10.441 66 HE2 LYS 9 2HE LYS 9 9.167 -2.011 -11.446 67 HE3 LYS 9 1HE LYS 9 9.700 -1.486 -9.851 68 HZ1 LYS 9 1HZ LYS 9 11.269 -3.041 -10.761 69 HZ2 LYS 9 2HZ LYS 9 10.061 -4.168 -11.050 70 HZ3 LYS 9 3HZ LYS 9 10.475 -3.790 -9.470 71 H SER 10 H SER 10 4.513 -1.378 -6.004 72 HA SER 10 HA SER 10 4.818 -0.051 -4.267 73 HB2 SER 10 2HB SER 10 6.621 -1.603 -3.575 74 HB3 SER 10 1HB SER 10 7.776 -0.679 -4.524 75 HG SER 10 HG SER 10 8.024 0.488 -2.857 76 H TRP 11 H TRP 11 6.083 1.981 -3.585 77 HA TRP 11 HA TRP 11 6.106 3.798 -5.853 78 HB2 TRP 11 2HB TRP 11 4.643 4.395 -3.986 79 HB3 TRP 11 1HB TRP 11 5.968 4.211 -2.852 80 HD1 TRP 11 HD TRP 11 5.419 6.379 -6.023 81 HE1 TRP 11 1HE TRP 11 6.174 8.795 -5.472 82 HE3 TRP 11 3HE TRP 11 6.894 5.669 -1.208 83 HZ2 TRP 11 2HZ TRP 11 7.236 10.192 -3.267 84 HZ3 TRP 11 3HZ TRP 11 7.758 7.599 0.072 85 HH2 TRP 11 HH TRP 11 7.921 9.810 -0.951 86 H ASN 12 H ASN 12 8.017 4.367 -6.613 87 HA ASN 12 HA ASN 12 10.398 3.404 -5.433 88 HB2 ASN 12 2HB ASN 12 10.003 5.307 -7.758 89 HB3 ASN 12 1HB ASN 12 11.570 4.702 -7.238 90 HD21 ASN 12 1HD2 ASN 12 12.080 2.525 -7.591 91 HD22 ASN 12 2HD2 ASN 12 11.179 1.549 -8.685 92 H GLY 13 H GLY 13 11.304 4.167 -3.776 93 HA2 GLY 13 2HA GLY 13 12.439 6.515 -3.278 94 HA3 GLY 13 1HA GLY 13 10.765 6.796 -2.784 95 H LYS 14 H LYS 14 11.411 6.933 -0.588 96 HA LYS 14 HA LYS 14 12.426 4.461 0.584 97 HB2 LYS 14 2HB LYS 14 13.244 6.776 1.294 98 HB3 LYS 14 1HB LYS 14 11.642 6.986 2.003 99 HG2 LYS 14 2HG LYS 14 13.061 6.332 3.772 100 HG3 LYS 14 1HG LYS 14 12.081 4.928 3.352 101 HD2 LYS 14 2HD LYS 14 13.949 4.042 2.006 102 HD3 LYS 14 1HD LYS 14 14.924 5.429 2.476 103 HE2 LYS 14 2HE LYS 14 13.836 3.273 4.283 104 HE3 LYS 14 1HE LYS 14 15.516 3.543 3.844 105 HZ1 LYS 14 1HZ LYS 14 15.375 5.722 4.963 106 HZ2 LYS 14 2HZ LYS 14 15.124 4.418 6.004 107 HZ3 LYS 14 3HZ LYS 14 13.806 5.322 5.473 108 H CYS 15 H CYS 15 11.119 3.105 1.709 109 HA CYS 15 HA CYS 15 8.280 3.629 1.562 110 HB2 CYS 15 2HB CYS 15 9.127 1.448 0.805 111 HB3 CYS 15 1HB CYS 15 9.774 1.135 2.408 112 H PHE 16 H PHE 16 7.064 4.239 3.203 113 HA PHE 16 HA PHE 16 7.868 3.720 5.967 114 HB2 PHE 16 2HB PHE 16 6.632 6.268 4.857 115 HB3 PHE 16 1HB PHE 16 6.817 5.909 6.563 116 HD1 PHE 16 1HD PHE 16 8.462 7.042 3.521 117 HD2 PHE 16 2HD PHE 16 9.030 5.959 7.598 118 HE1 PHE 16 1HE PHE 16 10.643 8.170 3.515 119 HE2 PHE 16 2HE PHE 16 11.218 7.078 7.588 120 HZ PHE 16 HZ PHE 16 12.021 8.188 5.542 121 H HIS 17 H HIS 17 6.059 3.143 7.231 122 HA HIS 17 HA HIS 17 4.061 1.724 5.861 123 HB2 HIS 17 2HB HIS 17 4.913 1.358 8.258 124 HB3 HIS 17 1HB HIS 17 3.769 2.606 8.724 125 HD1 HIS 17 1HD HIS 17 1.147 1.973 8.541 126 HD2 HIS 17 2HD HIS 17 3.838 -1.086 7.662 127 HE1 HIS 17 1HE HIS 17 -0.198 -0.123 8.473 128 H LYS 18 H LYS 18 3.732 4.719 7.741 129 HA LYS 18 HA LYS 18 0.966 5.014 7.280 130 HB2 LYS 18 2HB LYS 18 2.283 6.102 9.125 131 HB3 LYS 18 1HB LYS 18 2.928 7.216 7.928 132 HG2 LYS 18 2HG LYS 18 0.637 7.979 7.439 133 HG3 LYS 18 1HG LYS 18 0.047 6.887 8.692 134 HD2 LYS 18 2HD LYS 18 1.416 8.088 10.351 135 HD3 LYS 18 1HD LYS 18 1.925 9.213 9.092 136 HE2 LYS 18 2HE LYS 18 -0.899 8.774 10.070 137 HE3 LYS 18 1HE LYS 18 0.122 10.168 10.406 138 HZ1 LYS 18 1HZ LYS 18 0.133 10.609 7.990 139 HZ2 LYS 18 2HZ LYS 18 -1.386 10.726 8.689 140 HZ3 LYS 18 3HZ LYS 18 -1.011 9.375 7.770 141 H LYS 19 H LYS 19 3.780 6.350 5.646 142 HA LYS 19 HA LYS 19 2.327 7.964 3.818 143 HB2 LYS 19 2HB LYS 19 5.103 6.825 3.679 144 HB3 LYS 19 1HB LYS 19 4.440 7.859 2.430 145 HG2 LYS 19 2HG LYS 19 4.190 9.672 4.015 146 HG3 LYS 19 1HG LYS 19 4.766 8.626 5.316 147 HD2 LYS 19 2HD LYS 19 6.923 8.445 4.310 148 HD3 LYS 19 1HD LYS 19 6.371 9.274 2.855 149 HE2 LYS 19 2HE LYS 19 6.422 10.517 5.595 150 HE3 LYS 19 1HE LYS 19 7.726 10.681 4.415 151 HZ1 LYS 19 1HZ LYS 19 6.149 11.698 2.905 152 HZ2 LYS 19 2HZ LYS 19 6.263 12.570 4.337 153 HZ3 LYS 19 3HZ LYS 19 4.920 11.583 4.053 154 H CYS 20 H CYS 20 3.396 4.658 3.773 155 HA CYS 20 HA CYS 20 2.819 4.032 1.101 156 HB2 CYS 20 2HB CYS 20 4.152 2.698 2.805 157 HB3 CYS 20 1HB CYS 20 2.611 2.196 3.485 158 H ASN 21 H ASN 21 0.964 3.894 4.087 159 HA ASN 21 HA ASN 21 -1.430 2.849 3.189 160 HB2 ASN 21 2HB ASN 21 -1.168 3.084 5.519 161 HB3 ASN 21 1HB ASN 21 -0.758 4.788 5.388 162 HD21 ASN 21 1HD2 ASN 21 -2.378 6.289 5.435 163 HD22 ASN 21 2HD2 ASN 21 -4.031 5.899 5.648 164 H HIS 22 H HIS 22 -0.512 6.261 3.422 165 HA HIS 22 HA HIS 22 -2.889 7.199 2.221 166 HB2 HIS 22 2HB HIS 22 -0.216 8.540 2.560 167 HB3 HIS 22 1HB HIS 22 -1.603 9.346 1.838 168 HD1 HIS 22 1HD HIS 22 -3.522 10.054 3.449 169 HD2 HIS 22 2HD HIS 22 -0.330 8.158 5.296 170 HE1 HIS 22 1HE HIS 22 -3.827 10.429 5.922 171 H TRP 23 H TRP 23 0.248 6.341 0.882 172 HA TRP 23 HA TRP 23 -0.196 7.295 -1.701 173 HB2 TRP 23 2HB TRP 23 2.042 6.568 -1.023 174 HB3 TRP 23 1HB TRP 23 1.470 4.910 -0.842 175 HD1 TRP 23 HD TRP 23 1.553 3.395 -2.963 176 HE1 TRP 23 1HE TRP 23 2.112 3.773 -5.450 177 HE3 TRP 23 3HE TRP 23 1.898 8.493 -2.957 178 HZ2 TRP 23 2HZ TRP 23 2.648 5.933 -7.166 179 HZ3 TRP 23 3HZ TRP 23 2.438 9.641 -5.064 180 HH2 TRP 23 HH TRP 23 2.804 8.384 -7.124 181 H CYS 24 H CYS 24 -0.599 3.951 -0.524 182 HA CYS 24 HA CYS 24 -1.784 3.007 -2.856 183 HB2 CYS 24 2HB CYS 24 -2.072 2.045 -0.012 184 HB3 CYS 24 1HB CYS 24 -2.728 1.187 -1.398 185 H MET 25 H MET 25 -3.286 4.533 -0.040 186 HA MET 25 HA MET 25 -5.935 3.972 -0.829 187 HB2 MET 25 2HB MET 25 -5.279 4.510 1.488 188 HB3 MET 25 1HB MET 25 -4.948 6.162 0.996 189 HG2 MET 25 2HG MET 25 -7.261 6.523 0.467 190 HG3 MET 25 1HG MET 25 -7.635 4.830 0.784 191 HE1 MET 25 1HE MET 25 -9.575 5.440 2.410 192 HE2 MET 25 2HE MET 25 -9.297 7.154 2.091 193 HE3 MET 25 3HE MET 25 -9.422 6.573 3.751 194 H GLU 26 H GLU 26 -3.875 6.813 -1.334 195 HA GLU 26 HA GLU 26 -5.949 8.305 -2.662 196 HB2 GLU 26 2HB GLU 26 -4.135 9.357 -1.348 197 HB3 GLU 26 1HB GLU 26 -2.964 8.753 -2.500 198 HG2 GLU 26 2HG GLU 26 -3.324 11.059 -2.946 199 HG3 GLU 26 1HG GLU 26 -4.074 10.134 -4.243 200 H LYS 27 H LYS 27 -3.221 6.308 -3.631 201 HA LYS 27 HA LYS 27 -3.269 7.120 -6.356 202 HB2 LYS 27 2HB LYS 27 -1.201 6.430 -5.311 203 HB3 LYS 27 1HB LYS 27 -1.853 4.836 -5.000 204 HG2 LYS 27 2HG LYS 27 -0.326 4.769 -6.841 205 HG3 LYS 27 1HG LYS 27 -1.955 4.430 -7.424 206 HD2 LYS 27 2HD LYS 27 -2.127 6.769 -8.183 207 HD3 LYS 27 1HD LYS 27 -0.470 7.045 -7.637 208 HE2 LYS 27 2HE LYS 27 -1.319 5.025 -9.704 209 HE3 LYS 27 1HE LYS 27 -0.608 6.594 -10.058 210 HZ1 LYS 27 1HZ LYS 27 1.428 5.878 -8.927 211 HZ2 LYS 27 2HZ LYS 27 1.022 4.812 -10.149 212 HZ3 LYS 27 3HZ LYS 27 0.732 4.385 -8.562 213 H GLU 28 H GLU 28 -4.321 4.063 -4.750 214 HA GLU 28 HA GLU 28 -5.638 3.438 -7.332 215 HB2 GLU 28 2HB GLU 28 -4.313 1.510 -5.446 216 HB3 GLU 28 1HB GLU 28 -5.134 1.057 -6.921 217 HG2 GLU 28 2HG GLU 28 -3.441 2.490 -8.146 218 HG3 GLU 28 1HG GLU 28 -2.601 2.636 -6.607 219 H ASP 29 H ASP 29 -6.467 4.513 -4.597 220 HA ASP 29 HA ASP 29 -7.847 4.186 -2.886 221 HB2 ASP 29 2HB ASP 29 -9.583 4.701 -4.532 222 HB3 ASP 29 1HB ASP 29 -9.664 3.007 -5.013 223 H ALA 30 H ALA 30 -6.371 2.840 -2.036 224 HA ALA 30 HA ALA 30 -7.367 0.125 -1.688 225 HB1 ALA 30 1HB ALA 30 -5.205 -0.306 -0.586 226 HB2 ALA 30 2HB ALA 30 -4.763 1.387 -0.818 227 HB3 ALA 30 3HB ALA 30 -4.980 0.335 -2.219 228 H LYS 31 H LYS 31 -7.214 -0.543 0.661 229 HA LYS 31 HA LYS 31 -8.731 1.421 2.152 230 HB2 LYS 31 2HB LYS 31 -7.838 -1.345 2.942 231 HB3 LYS 31 1HB LYS 31 -9.000 -0.338 3.804 232 HG2 LYS 31 2HG LYS 31 -10.463 -0.379 1.832 233 HG3 LYS 31 1HG LYS 31 -9.300 -1.416 1.021 234 HD2 LYS 31 2HD LYS 31 -11.091 -2.713 1.891 235 HD3 LYS 31 1HD LYS 31 -9.615 -3.103 2.763 236 HE2 LYS 31 2HE LYS 31 -11.523 -2.926 4.286 237 HE3 LYS 31 1HE LYS 31 -10.299 -1.697 4.590 238 HZ1 LYS 31 1HZ LYS 31 -12.562 -0.813 4.696 239 HZ2 LYS 31 2HZ LYS 31 -12.859 -1.258 3.112 240 HZ3 LYS 31 3HZ LYS 31 -11.718 -0.069 3.452 241 H TYR 32 H TYR 32 -5.640 -0.108 2.168 242 HA TYR 32 HA TYR 32 -4.432 2.023 3.510 243 HB2 TYR 32 2HB TYR 32 -3.592 0.788 5.472 244 HB3 TYR 32 1HB TYR 32 -5.341 0.929 5.518 245 HD1 TYR 32 1HD TYR 32 -6.750 -1.136 5.029 246 HD2 TYR 32 2HD TYR 32 -2.508 -1.299 5.472 247 HE1 TYR 32 1HE TYR 32 -6.889 -3.527 5.432 248 HE2 TYR 32 2HE TYR 32 -2.643 -3.701 5.858 249 HH TYR 32 HH TYR 32 -5.456 -5.470 5.265 250 H GLY 33 H GLY 33 -2.077 1.187 4.044 251 HA2 GLY 33 2HA GLY 33 -1.231 -0.690 1.998 252 HA3 GLY 33 1HA GLY 33 -0.505 0.923 2.063 253 H SER 34 H SER 34 0.858 -1.554 2.536 254 HA SER 34 HA SER 34 1.805 -0.851 5.173 255 HB2 SER 34 2HB SER 34 1.089 -3.683 4.376 256 HB3 SER 34 1HB SER 34 1.897 -3.207 5.865 257 HG SER 34 HG SER 34 -0.182 -1.691 5.686 258 H CYS 35 H CYS 35 3.957 -1.192 5.441 259 HA CYS 35 HA CYS 35 5.407 -1.549 2.984 260 HB2 CYS 35 2HB CYS 35 5.826 0.300 4.743 261 HB3 CYS 35 1HB CYS 35 6.549 -0.977 5.715 262 H SER 36 H SER 36 6.101 -3.474 2.471 263 HA SER 36 HA SER 36 6.486 -5.479 4.576 264 HB2 SER 36 2HB SER 36 4.549 -5.969 3.112 265 HB3 SER 36 1HB SER 36 5.604 -5.884 1.706 266 HG SER 36 HG SER 36 6.214 -7.842 2.073 267 H HIS 37 H HIS 37 8.589 -5.605 4.898 268 HA HIS 37 HA HIS 37 10.786 -6.019 4.599 269 HB2 HIS 37 2HB HIS 37 9.915 -6.883 1.834 270 HB3 HIS 37 1HB HIS 37 11.560 -7.051 2.425 271 HD1 HIS 37 1HD HIS 37 12.063 -9.224 3.564 272 HD2 HIS 37 2HD HIS 37 7.985 -8.452 3.363 273 HE1 HIS 37 1HE HIS 37 10.924 -11.323 4.362 274 H GLY 38 H GLY 38 9.416 -3.451 3.656 275 HA2 GLY 38 2HA GLY 38 10.648 -1.440 3.333 276 HA3 GLY 38 1HA GLY 38 11.819 -2.360 2.397 277 H ASP 39 H ASP 39 8.747 -3.329 1.470 278 HA ASP 39 HA ASP 39 8.662 -1.270 -0.645 279 HB2 ASP 39 2HB ASP 39 8.094 -4.211 -0.882 280 HB3 ASP 39 1HB ASP 39 7.608 -3.072 -2.117 281 H CYS 40 H CYS 40 6.590 -0.740 -1.427 282 HA CYS 40 HA CYS 40 4.526 -0.920 0.527 283 HB2 CYS 40 2HB CYS 40 4.953 0.605 -1.957 284 HB3 CYS 40 1HB CYS 40 3.286 0.331 -1.449 285 H TYR 41 H TYR 41 2.971 -2.238 0.654 286 HA TYR 41 HA TYR 41 1.994 -3.564 -1.748 287 HB2 TYR 41 2HB TYR 41 2.391 -4.700 1.033 288 HB3 TYR 41 1HB TYR 41 1.286 -5.436 -0.120 289 HD1 TYR 41 1HD TYR 41 2.094 -7.156 -1.432 290 HD2 TYR 41 2HD TYR 41 4.888 -4.301 0.046 291 HE1 TYR 41 1HE TYR 41 3.942 -8.436 -2.416 292 HE2 TYR 41 2HE TYR 41 6.710 -5.581 -0.921 293 HH TYR 41 HH TYR 41 6.293 -8.000 -3.188 294 H CYS 42 H CYS 42 -0.081 -3.238 -2.096 295 HA CYS 42 HA CYS 42 -1.457 -1.476 -0.217 296 HB2 CYS 42 2HB CYS 42 -2.122 -2.133 -3.086 297 HB3 CYS 42 1HB CYS 42 -2.864 -0.877 -2.104 298 H TYR 43 H TYR 43 -3.367 -2.010 0.734 299 HA TYR 43 HA TYR 43 -4.338 -4.701 0.171 300 HB2 TYR 43 2HB TYR 43 -4.183 -3.236 2.795 301 HB3 TYR 43 1HB TYR 43 -5.125 -4.703 2.564 302 HD1 TYR 43 1HD TYR 43 -4.091 -6.820 2.505 303 HD2 TYR 43 2HD TYR 43 -1.686 -3.322 2.533 304 HE1 TYR 43 1HE TYR 43 -2.118 -8.195 2.914 305 HE2 TYR 43 2HE TYR 43 0.299 -4.676 2.924 306 HH TYR 43 HH TYR 43 0.779 -6.985 3.987 307 H TYR 44 H TYR 44 -6.279 -4.969 -0.330 308 HA TYR 44 HA TYR 44 -8.212 -2.736 -0.228 309 HB2 TYR 44 2HB TYR 44 -8.091 -5.061 -2.173 310 HB3 TYR 44 1HB TYR 44 -9.186 -3.692 -2.260 311 HD1 TYR 44 1HD TYR 44 -8.348 -1.497 -2.997 312 HD2 TYR 44 2HD TYR 44 -5.826 -4.912 -2.917 313 HE1 TYR 44 1HE TYR 44 -6.752 -0.330 -4.405 314 HE2 TYR 44 2HE TYR 44 -4.208 -3.767 -4.332 315 HH TYR 44 HH TYR 44 -4.309 -0.439 -4.968 316 H HIS 45 H HIS 45 -10.531 -3.951 -0.501 317 HA HIS 45 HA HIS 45 -10.561 -6.096 1.493 318 HB2 HIS 45 2HB HIS 45 -13.005 -5.742 1.630 319 HB3 HIS 45 1HB HIS 45 -12.138 -4.277 2.018 320 HD1 HIS 45 1HD HIS 45 -12.401 -2.258 0.178 321 HD2 HIS 45 2HD HIS 45 -14.633 -5.701 -0.552 322 HE1 HIS 45 1HE HIS 45 -14.084 -1.643 -1.545 323 H CYS 46 H CYS 46 -11.058 -8.163 1.028 324 HA CYS 46 HA CYS 46 -12.517 -8.747 -1.380 325 HB2 CYS 46 2HB CYS 46 -9.853 -9.928 -0.586 326 HB3 CYS 46 1HB CYS 46 -10.992 -10.827 -1.569 Start of MODEL 7 1 H1 ALA 1 H ALA 1 -14.605 -11.130 4.962 2 HA ALA 1 HA ALA 1 -14.753 -9.153 3.174 3 HB1 ALA 1 1HB ALA 1 -15.069 -7.471 4.935 4 HB2 ALA 1 2HB ALA 1 -13.575 -7.206 4.015 5 HB3 ALA 1 3HB ALA 1 -13.502 -7.933 5.616 6 H LYS 2 H LYS 2 -13.265 -9.936 1.889 7 HA LYS 2 HA LYS 2 -11.045 -11.360 2.925 8 HB2 LYS 2 2HB LYS 2 -11.831 -10.686 0.097 9 HB3 LYS 2 1HB LYS 2 -10.503 -11.752 0.523 10 HG2 LYS 2 2HG LYS 2 -12.066 -13.315 1.533 11 HG3 LYS 2 1HG LYS 2 -13.401 -12.212 1.197 12 HD2 LYS 2 2HD LYS 2 -13.017 -12.435 -1.195 13 HD3 LYS 2 1HD LYS 2 -11.629 -13.480 -0.896 14 HE2 LYS 2 2HE LYS 2 -13.067 -15.149 0.116 15 HE3 LYS 2 1HE LYS 2 -14.462 -14.087 -0.060 16 HZ1 LYS 2 1HZ LYS 2 -14.263 -14.266 -2.448 17 HZ2 LYS 2 2HZ LYS 2 -14.357 -15.800 -1.774 18 HZ3 LYS 2 3HZ LYS 2 -12.880 -15.224 -2.311 19 H HIS 3 H HIS 3 -9.566 -10.025 3.854 20 HA HIS 3 HA HIS 3 -8.641 -7.660 2.535 21 HB2 HIS 3 2HB HIS 3 -7.658 -9.154 4.971 22 HB3 HIS 3 1HB HIS 3 -6.755 -7.805 4.295 23 HD1 HIS 3 1HD HIS 3 -7.130 -6.006 6.048 24 HD2 HIS 3 2HD HIS 3 -10.646 -7.913 4.902 25 HE1 HIS 3 1HE HIS 3 -9.004 -4.728 7.134 26 H CYS 4 H CYS 4 -7.402 -7.620 0.898 27 HA CYS 4 HA CYS 4 -5.608 -9.880 0.404 28 HB2 CYS 4 2HB CYS 4 -7.144 -8.154 -1.527 29 HB3 CYS 4 1HB CYS 4 -6.023 -9.418 -1.998 30 H GLY 5 H GLY 5 -3.612 -9.225 0.769 31 HA2 GLY 5 2HA GLY 5 -2.841 -6.450 0.538 32 HA3 GLY 5 1HA GLY 5 -1.837 -7.784 1.088 33 H LYS 6 H LYS 6 -2.651 -5.768 -1.490 34 HA LYS 6 HA LYS 6 -1.570 -7.484 -3.522 35 HB2 LYS 6 2HB LYS 6 -3.344 -5.954 -4.142 36 HB3 LYS 6 1HB LYS 6 -2.378 -4.589 -3.569 37 HG2 LYS 6 2HG LYS 6 -0.677 -5.164 -5.306 38 HG3 LYS 6 1HG LYS 6 -1.807 -6.364 -5.923 39 HD2 LYS 6 2HD LYS 6 -3.398 -4.652 -6.492 40 HD3 LYS 6 1HD LYS 6 -2.404 -3.416 -5.711 41 HE2 LYS 6 2HE LYS 6 -0.607 -3.835 -7.320 42 HE3 LYS 6 1HE LYS 6 -1.584 -5.067 -8.102 43 HZ1 LYS 6 1HZ LYS 6 -1.642 -2.954 -9.278 44 HZ2 LYS 6 2HZ LYS 6 -2.317 -2.193 -7.922 45 HZ3 LYS 6 3HZ LYS 6 -3.173 -3.384 -8.720 46 H HIS 7 H HIS 7 0.425 -7.558 -4.109 47 HA HIS 7 HA HIS 7 2.428 -5.805 -3.017 48 HB2 HIS 7 2HB HIS 7 2.970 -8.203 -3.544 49 HB3 HIS 7 1HB HIS 7 2.590 -7.899 -5.232 50 HD1 HIS 7 1HD HIS 7 5.376 -7.590 -2.735 51 HD2 HIS 7 2HD HIS 7 4.549 -6.383 -6.628 52 HE1 HIS 7 1HE HIS 7 7.562 -6.877 -3.714 53 H SER 8 H SER 8 2.135 -3.766 -3.714 54 HA SER 8 HA SER 8 1.102 -2.977 -6.169 55 HB2 SER 8 2HB SER 8 2.976 -1.489 -4.310 56 HB3 SER 8 1HB SER 8 1.872 -0.765 -5.485 57 HG SER 8 HG SER 8 1.061 -0.857 -3.256 58 H LYS 9 H LYS 9 2.486 -1.610 -7.783 59 HA LYS 9 HA LYS 9 4.179 -3.349 -9.080 60 HB2 LYS 9 2HB LYS 9 3.004 -1.495 -10.204 61 HB3 LYS 9 1HB LYS 9 4.104 -0.346 -9.458 62 HG2 LYS 9 2HG LYS 9 5.966 -1.282 -10.674 63 HG3 LYS 9 1HG LYS 9 4.926 -2.536 -11.344 64 HD2 LYS 9 2HD LYS 9 3.664 -0.871 -12.565 65 HD3 LYS 9 1HD LYS 9 4.615 0.421 -11.827 66 HE2 LYS 9 2HE LYS 9 5.410 -0.072 -14.100 67 HE3 LYS 9 1HE LYS 9 6.639 -0.437 -12.898 68 HZ1 LYS 9 1HZ LYS 9 4.904 -2.401 -14.282 69 HZ2 LYS 9 2HZ LYS 9 6.028 -2.773 -13.073 70 HZ3 LYS 9 3HZ LYS 9 6.553 -2.137 -14.532 71 H SER 10 H SER 10 5.050 -1.367 -6.482 72 HA SER 10 HA SER 10 6.867 -1.336 -5.192 73 HB2 SER 10 2HB SER 10 7.101 -3.717 -5.467 74 HB3 SER 10 1HB SER 10 7.806 -3.527 -7.063 75 HG SER 10 HG SER 10 8.971 -3.052 -4.514 76 H TRP 11 H TRP 11 7.391 0.656 -5.415 77 HA TRP 11 HA TRP 11 9.389 1.445 -7.427 78 HB2 TRP 11 2HB TRP 11 7.588 3.261 -5.787 79 HB3 TRP 11 1HB TRP 11 8.512 3.685 -7.222 80 HD1 TRP 11 HD TRP 11 7.462 2.936 -9.605 81 HE1 TRP 11 1HE TRP 11 5.042 2.330 -10.289 82 HE3 TRP 11 3HE TRP 11 5.446 2.188 -4.968 83 HZ2 TRP 11 2HZ TRP 11 2.627 1.634 -9.034 84 HZ3 TRP 11 3HZ TRP 11 3.076 1.555 -4.800 85 HH2 TRP 11 HH TRP 11 1.700 1.287 -6.796 86 H ASN 12 H ASN 12 11.337 1.166 -6.300 87 HA ASN 12 HA ASN 12 11.083 1.498 -3.450 88 HB2 ASN 12 2HB ASN 12 13.311 0.104 -4.921 89 HB3 ASN 12 1HB ASN 12 13.161 0.229 -3.172 90 HD21 ASN 12 1HD2 ASN 12 11.415 -0.942 -2.131 91 HD22 ASN 12 2HD2 ASN 12 10.637 -2.246 -2.934 92 H GLY 13 H GLY 13 10.997 3.746 -3.785 93 HA2 GLY 13 2HA GLY 13 13.592 5.032 -3.930 94 HA3 GLY 13 1HA GLY 13 12.058 5.808 -3.475 95 H LYS 14 H LYS 14 11.159 5.389 -1.415 96 HA LYS 14 HA LYS 14 12.642 3.740 0.398 97 HB2 LYS 14 2HB LYS 14 13.345 6.120 0.747 98 HB3 LYS 14 1HB LYS 14 11.644 6.508 0.992 99 HG2 LYS 14 2HG LYS 14 12.713 6.382 3.063 100 HG3 LYS 14 1HG LYS 14 11.601 5.022 2.939 101 HD2 LYS 14 2HD LYS 14 13.511 3.551 2.326 102 HD3 LYS 14 1HD LYS 14 14.599 4.917 2.530 103 HE2 LYS 14 2HE LYS 14 14.652 3.507 4.511 104 HE3 LYS 14 1HE LYS 14 13.955 5.076 4.895 105 HZ1 LYS 14 1HZ LYS 14 11.732 4.051 4.806 106 HZ2 LYS 14 2HZ LYS 14 12.717 3.329 5.928 107 HZ3 LYS 14 3HZ LYS 14 12.426 2.536 4.492 108 H CYS 15 H CYS 15 11.175 2.575 1.507 109 HA CYS 15 HA CYS 15 8.413 2.948 0.855 110 HB2 CYS 15 2HB CYS 15 9.326 0.708 0.888 111 HB3 CYS 15 1HB CYS 15 9.842 0.916 2.553 112 H PHE 16 H PHE 16 7.488 4.575 1.870 113 HA PHE 16 HA PHE 16 7.832 4.871 4.754 114 HB2 PHE 16 2HB PHE 16 6.627 6.675 2.656 115 HB3 PHE 16 1HB PHE 16 6.630 7.040 4.372 116 HD1 PHE 16 1HD PHE 16 9.036 7.104 5.459 117 HD2 PHE 16 2HD PHE 16 8.243 7.525 1.296 118 HE1 PHE 16 1HE PHE 16 11.171 8.285 5.172 119 HE2 PHE 16 2HE PHE 16 10.363 8.696 1.001 120 HZ PHE 16 HZ PHE 16 11.846 9.083 2.943 121 H HIS 17 H HIS 17 6.324 3.778 5.862 122 HA HIS 17 HA HIS 17 4.070 2.626 4.628 123 HB2 HIS 17 2HB HIS 17 3.404 1.782 6.796 124 HB3 HIS 17 1HB HIS 17 5.149 1.658 6.660 125 HD1 HIS 17 1HD HIS 17 2.437 3.326 8.642 126 HD2 HIS 17 2HD HIS 17 6.591 3.313 8.454 127 HE1 HIS 17 1HE HIS 17 3.218 4.450 10.734 128 H LYS 18 H LYS 18 4.456 5.515 6.537 129 HA LYS 18 HA LYS 18 1.711 6.105 6.858 130 HB2 LYS 18 2HB LYS 18 3.336 7.089 8.323 131 HB3 LYS 18 1HB LYS 18 4.206 7.801 6.987 132 HG2 LYS 18 2HG LYS 18 3.006 9.496 8.185 133 HG3 LYS 18 1HG LYS 18 2.307 9.304 6.580 134 HD2 LYS 18 2HD LYS 18 0.488 7.999 7.501 135 HD3 LYS 18 1HD LYS 18 1.210 8.086 9.111 136 HE2 LYS 18 2HE LYS 18 0.999 10.528 9.061 137 HE3 LYS 18 1HE LYS 18 0.278 10.418 7.458 138 HZ1 LYS 18 1HZ LYS 18 -1.382 10.677 9.181 139 HZ2 LYS 18 2HZ LYS 18 -0.852 9.263 9.939 140 HZ3 LYS 18 3HZ LYS 18 -1.557 9.190 8.398 141 H LYS 19 H LYS 19 4.146 7.345 4.602 142 HA LYS 19 HA LYS 19 2.484 9.011 3.098 143 HB2 LYS 19 2HB LYS 19 4.956 9.020 2.962 144 HB3 LYS 19 1HB LYS 19 4.880 7.456 2.160 145 HG2 LYS 19 2HG LYS 19 3.620 8.470 0.328 146 HG3 LYS 19 1HG LYS 19 3.785 10.045 1.094 147 HD2 LYS 19 2HD LYS 19 6.260 9.752 0.990 148 HD3 LYS 19 1HD LYS 19 5.994 8.273 0.065 149 HE2 LYS 19 2HE LYS 19 6.409 10.035 -1.508 150 HE3 LYS 19 1HE LYS 19 4.701 9.627 -1.575 151 HZ1 LYS 19 1HZ LYS 19 5.066 11.996 -1.580 152 HZ2 LYS 19 2HZ LYS 19 5.842 11.920 -0.090 153 HZ3 LYS 19 3HZ LYS 19 4.196 11.541 -0.210 154 H CYS 20 H CYS 20 3.523 5.669 2.451 155 HA CYS 20 HA CYS 20 2.081 5.441 0.066 156 HB2 CYS 20 2HB CYS 20 4.035 4.074 0.527 157 HB3 CYS 20 1HB CYS 20 3.192 3.281 1.852 158 H ASN 21 H ASN 21 1.216 4.734 3.406 159 HA ASN 21 HA ASN 21 -1.054 3.176 2.956 160 HB2 ASN 21 2HB ASN 21 -0.099 3.461 5.184 161 HB3 ASN 21 1HB ASN 21 -0.520 5.166 5.168 162 HD21 ASN 21 1HD2 ASN 21 -2.581 5.777 5.757 163 HD22 ASN 21 2HD2 ASN 21 -3.751 4.629 6.279 164 H HIS 22 H HIS 22 -0.760 6.676 3.280 165 HA HIS 22 HA HIS 22 -3.537 7.023 2.696 166 HB2 HIS 22 2HB HIS 22 -1.321 9.068 2.970 167 HB3 HIS 22 1HB HIS 22 -3.017 9.477 2.720 168 HD1 HIS 22 1HD HIS 22 -4.659 9.049 4.757 169 HD2 HIS 22 2HD HIS 22 -0.655 8.228 5.518 170 HE1 HIS 22 1HE HIS 22 -4.493 8.732 7.230 171 H TRP 23 H TRP 23 -0.591 7.026 0.890 172 HA TRP 23 HA TRP 23 -1.433 8.190 -1.528 173 HB2 TRP 23 2HB TRP 23 0.932 7.582 -1.040 174 HB3 TRP 23 1HB TRP 23 0.478 5.887 -1.067 175 HD1 TRP 23 HD TRP 23 0.268 4.705 -3.443 176 HE1 TRP 23 1HE TRP 23 0.997 5.394 -5.809 177 HE3 TRP 23 3HE TRP 23 1.119 9.674 -2.591 178 HZ2 TRP 23 2HZ TRP 23 1.833 7.760 -7.139 179 HZ3 TRP 23 3HZ TRP 23 1.879 11.078 -4.457 180 HH2 TRP 23 HH TRP 23 2.229 10.137 -6.685 181 H CYS 24 H CYS 24 -1.304 4.749 -0.599 182 HA CYS 24 HA CYS 24 -2.822 3.918 -2.782 183 HB2 CYS 24 2HB CYS 24 -2.002 2.602 -0.235 184 HB3 CYS 24 1HB CYS 24 -3.167 1.784 -1.261 185 H MET 25 H MET 25 -3.828 4.710 0.523 186 HA MET 25 HA MET 25 -6.467 3.842 0.371 187 HB2 MET 25 2HB MET 25 -5.375 4.606 2.446 188 HB3 MET 25 1HB MET 25 -5.419 6.259 1.850 189 HG2 MET 25 2HG MET 25 -7.885 6.141 1.802 190 HG3 MET 25 1HG MET 25 -7.789 4.525 2.496 191 HE1 MET 25 1HE MET 25 -6.218 5.296 6.035 192 HE2 MET 25 2HE MET 25 -5.283 4.995 4.576 193 HE3 MET 25 3HE MET 25 -6.722 4.033 4.910 194 H GLU 26 H GLU 26 -5.128 7.014 -0.498 195 HA GLU 26 HA GLU 26 -7.708 8.002 -1.304 196 HB2 GLU 26 2HB GLU 26 -5.985 9.413 -0.204 197 HB3 GLU 26 1HB GLU 26 -4.962 9.215 -1.614 198 HG2 GLU 26 2HG GLU 26 -6.035 11.354 -1.702 199 HG3 GLU 26 1HG GLU 26 -6.686 10.326 -2.978 200 H LYS 27 H LYS 27 -4.582 7.532 -2.985 201 HA LYS 27 HA LYS 27 -5.679 8.154 -5.519 202 HB2 LYS 27 2HB LYS 27 -3.406 8.673 -5.062 203 HB3 LYS 27 1HB LYS 27 -3.033 6.984 -4.749 204 HG2 LYS 27 2HG LYS 27 -3.437 6.415 -7.042 205 HG3 LYS 27 1HG LYS 27 -3.973 8.059 -7.394 206 HD2 LYS 27 2HD LYS 27 -1.831 8.924 -6.933 207 HD3 LYS 27 1HD LYS 27 -1.297 7.349 -6.329 208 HE2 LYS 27 2HE LYS 27 -2.202 7.865 -9.162 209 HE3 LYS 27 1HE LYS 27 -0.510 7.894 -8.673 210 HZ1 LYS 27 1HZ LYS 27 -2.266 5.489 -8.322 211 HZ2 LYS 27 2HZ LYS 27 -0.594 5.602 -8.136 212 HZ3 LYS 27 3HZ LYS 27 -1.267 5.775 -9.649 213 H GLU 28 H GLU 28 -4.861 5.027 -3.985 214 HA GLU 28 HA GLU 28 -5.496 3.721 -6.529 215 HB2 GLU 28 2HB GLU 28 -4.405 2.558 -3.966 216 HB3 GLU 28 1HB GLU 28 -4.481 1.769 -5.533 217 HG2 GLU 28 2HG GLU 28 -2.840 4.224 -4.952 218 HG3 GLU 28 1HG GLU 28 -2.221 2.577 -4.891 219 H ASP 29 H ASP 29 -6.980 4.740 -3.835 220 HA ASP 29 HA ASP 29 -8.658 4.221 -2.477 221 HB2 ASP 29 2HB ASP 29 -9.956 4.509 -4.592 222 HB3 ASP 29 1HB ASP 29 -9.840 2.772 -4.866 223 H ALA 30 H ALA 30 -7.377 3.050 -1.191 224 HA ALA 30 HA ALA 30 -7.833 0.147 -1.246 225 HB1 ALA 30 1HB ALA 30 -5.317 1.593 -0.405 226 HB2 ALA 30 2HB ALA 30 -5.516 0.642 -1.877 227 HB3 ALA 30 3HB ALA 30 -5.586 -0.146 -0.302 228 H LYS 31 H LYS 31 -7.309 -0.743 0.969 229 HA LYS 31 HA LYS 31 -8.753 0.844 2.885 230 HB2 LYS 31 2HB LYS 31 -7.646 -1.962 3.021 231 HB3 LYS 31 1HB LYS 31 -8.476 -1.180 4.363 232 HG2 LYS 31 2HG LYS 31 -10.464 -0.905 2.953 233 HG3 LYS 31 1HG LYS 31 -9.613 -1.735 1.652 234 HD2 LYS 31 2HD LYS 31 -9.549 -3.763 2.860 235 HD3 LYS 31 1HD LYS 31 -10.099 -2.989 4.343 236 HE2 LYS 31 2HE LYS 31 -11.678 -3.259 1.795 237 HE3 LYS 31 1HE LYS 31 -11.913 -4.227 3.256 238 HZ1 LYS 31 1HZ LYS 31 -12.485 -2.157 4.423 239 HZ2 LYS 31 2HZ LYS 31 -13.532 -2.487 3.168 240 HZ3 LYS 31 3HZ LYS 31 -12.367 -1.289 2.981 241 H TYR 32 H TYR 32 -5.613 -0.846 2.927 242 HA TYR 32 HA TYR 32 -4.469 1.472 4.158 243 HB2 TYR 32 2HB TYR 32 -3.572 0.199 6.104 244 HB3 TYR 32 1HB TYR 32 -5.309 0.448 6.143 245 HD1 TYR 32 1HD TYR 32 -6.826 -1.441 5.823 246 HD2 TYR 32 2HD TYR 32 -2.624 -2.029 5.945 247 HE1 TYR 32 1HE TYR 32 -7.188 -3.819 6.190 248 HE2 TYR 32 2HE TYR 32 -2.968 -4.422 6.307 249 HH TYR 32 HH TYR 32 -4.776 -5.856 7.251 250 H GLY 33 H GLY 33 -2.263 1.475 4.197 251 HA2 GLY 33 2HA GLY 33 -1.000 -0.586 2.526 252 HA3 GLY 33 1HA GLY 33 -0.516 1.112 2.514 253 H SER 34 H SER 34 0.790 -1.523 3.310 254 HA SER 34 HA SER 34 1.879 -0.508 5.827 255 HB2 SER 34 2HB SER 34 1.244 -3.415 5.218 256 HB3 SER 34 1HB SER 34 1.958 -2.786 6.706 257 HG SER 34 HG SER 34 -0.226 -1.406 6.289 258 H CYS 35 H CYS 35 4.146 -1.029 6.097 259 HA CYS 35 HA CYS 35 5.401 -1.547 3.531 260 HB2 CYS 35 2HB CYS 35 5.979 0.509 4.899 261 HB3 CYS 35 1HB CYS 35 6.685 -0.584 6.086 262 H SER 36 H SER 36 6.526 -3.370 3.197 263 HA SER 36 HA SER 36 6.965 -5.101 5.496 264 HB2 SER 36 2HB SER 36 4.987 -5.821 4.166 265 HB3 SER 36 1HB SER 36 6.013 -5.931 2.741 266 HG SER 36 HG SER 36 6.221 -7.895 3.399 267 H HIS 37 H HIS 37 9.091 -4.863 5.699 268 HA HIS 37 HA HIS 37 11.304 -5.204 5.410 269 HB2 HIS 37 2HB HIS 37 10.595 -7.429 4.594 270 HB3 HIS 37 1HB HIS 37 10.458 -6.795 2.965 271 HD1 HIS 37 1HD HIS 37 12.537 -7.016 1.525 272 HD2 HIS 37 2HD HIS 37 13.339 -7.496 5.576 273 HE1 HIS 37 1HE HIS 37 14.929 -7.766 1.668 274 H GLY 38 H GLY 38 9.681 -3.149 3.612 275 HA2 GLY 38 2HA GLY 38 11.018 -1.200 2.860 276 HA3 GLY 38 1HA GLY 38 12.042 -2.354 2.025 277 H ASP 39 H ASP 39 8.997 -3.527 1.643 278 HA ASP 39 HA ASP 39 8.441 -1.788 -0.661 279 HB2 ASP 39 2HB ASP 39 7.878 -4.729 -0.328 280 HB3 ASP 39 1HB ASP 39 7.076 -3.763 -1.543 281 H CYS 40 H CYS 40 6.304 -1.208 -0.998 282 HA CYS 40 HA CYS 40 4.753 -1.377 1.443 283 HB2 CYS 40 2HB CYS 40 5.159 0.859 0.576 284 HB3 CYS 40 1HB CYS 40 4.426 0.410 -0.961 285 H TYR 41 H TYR 41 3.029 -2.508 1.595 286 HA TYR 41 HA TYR 41 1.877 -3.715 -0.801 287 HB2 TYR 41 2HB TYR 41 2.178 -4.711 2.024 288 HB3 TYR 41 1HB TYR 41 0.983 -5.397 0.934 289 HD1 TYR 41 1HD TYR 41 4.722 -4.618 0.942 290 HD2 TYR 41 2HD TYR 41 1.565 -7.263 -0.228 291 HE1 TYR 41 1HE TYR 41 6.347 -6.184 0.062 292 HE2 TYR 41 2HE TYR 41 3.215 -8.816 -1.118 293 HH TYR 41 HH TYR 41 6.530 -8.520 -0.466 294 H CYS 42 H CYS 42 -0.094 -3.109 -1.256 295 HA CYS 42 HA CYS 42 -1.521 -1.566 0.760 296 HB2 CYS 42 2HB CYS 42 -1.754 -1.449 -2.258 297 HB3 CYS 42 1HB CYS 42 -2.628 -0.423 -1.115 298 H TYR 43 H TYR 43 -3.245 -2.374 1.580 299 HA TYR 43 HA TYR 43 -4.200 -4.906 0.554 300 HB2 TYR 43 2HB TYR 43 -4.551 -3.530 3.218 301 HB3 TYR 43 1HB TYR 43 -5.362 -5.031 2.791 302 HD1 TYR 43 1HD TYR 43 -1.891 -3.577 2.927 303 HD2 TYR 43 2HD TYR 43 -4.334 -7.038 3.362 304 HE1 TYR 43 1HE TYR 43 0.062 -4.849 3.656 305 HE2 TYR 43 2HE TYR 43 -2.373 -8.325 4.097 306 HH TYR 43 HH TYR 43 0.563 -6.924 4.983 307 H TYR 44 H TYR 44 -5.999 -5.194 -0.364 308 HA TYR 44 HA TYR 44 -8.086 -3.107 -0.334 309 HB2 TYR 44 2HB TYR 44 -7.398 -5.053 -2.561 310 HB3 TYR 44 1HB TYR 44 -8.662 -3.841 -2.607 311 HD1 TYR 44 1HD TYR 44 -5.081 -4.474 -2.887 312 HD2 TYR 44 2HD TYR 44 -8.095 -1.488 -2.982 313 HE1 TYR 44 1HE TYR 44 -3.508 -2.929 -3.943 314 HE2 TYR 44 2HE TYR 44 -6.547 0.066 -4.025 315 HH TYR 44 HH TYR 44 -4.076 0.373 -4.218 316 H HIS 45 H HIS 45 -10.214 -4.299 -1.045 317 HA HIS 45 HA HIS 45 -10.322 -6.850 0.388 318 HB2 HIS 45 2HB HIS 45 -12.757 -6.552 0.503 319 HB3 HIS 45 1HB HIS 45 -11.945 -5.159 1.196 320 HD1 HIS 45 1HD HIS 45 -14.223 -6.173 -1.612 321 HD2 HIS 45 2HD HIS 45 -12.237 -2.773 -0.291 322 HE1 HIS 45 1HE HIS 45 -15.170 -4.255 -2.923 323 H CYS 46 H CYS 46 -10.813 -8.662 -0.667 324 HA CYS 46 HA CYS 46 -11.365 -8.476 -3.502 325 HB2 CYS 46 2HB CYS 46 -10.830 -10.881 -1.737 326 HB3 CYS 46 1HB CYS 46 -11.136 -10.966 -3.467 Start of MODEL 8 1 H1 ALA 1 H ALA 1 -14.579 -12.529 4.439 2 HA ALA 1 HA ALA 1 -13.132 -10.640 4.335 3 HB1 ALA 1 1HB ALA 1 -13.585 -11.234 6.673 4 HB2 ALA 1 2HB ALA 1 -11.967 -10.557 6.483 5 HB3 ALA 1 3HB ALA 1 -12.177 -12.294 6.671 6 H LYS 2 H LYS 2 -11.768 -10.625 2.576 7 HA LYS 2 HA LYS 2 -9.174 -11.882 3.068 8 HB2 LYS 2 2HB LYS 2 -10.438 -13.191 1.386 9 HB3 LYS 2 1HB LYS 2 -10.549 -11.751 0.381 10 HG2 LYS 2 2HG LYS 2 -8.795 -13.139 -0.469 11 HG3 LYS 2 1HG LYS 2 -8.056 -11.721 0.280 12 HD2 LYS 2 2HD LYS 2 -7.691 -13.067 2.341 13 HD3 LYS 2 1HD LYS 2 -8.319 -14.472 1.488 14 HE2 LYS 2 2HE LYS 2 -5.922 -14.531 1.460 15 HE3 LYS 2 1HE LYS 2 -6.508 -14.220 -0.172 16 HZ1 LYS 2 1HZ LYS 2 -5.950 -11.891 0.097 17 HZ2 LYS 2 2HZ LYS 2 -4.620 -12.845 0.427 18 HZ3 LYS 2 3HZ LYS 2 -5.467 -12.141 1.692 19 H HIS 3 H HIS 3 -7.959 -10.174 3.499 20 HA HIS 3 HA HIS 3 -8.234 -7.795 1.951 21 HB2 HIS 3 2HB HIS 3 -6.342 -8.585 4.151 22 HB3 HIS 3 1HB HIS 3 -6.053 -7.143 3.181 23 HD1 HIS 3 1HD HIS 3 -7.562 -8.012 6.288 24 HD2 HIS 3 2HD HIS 3 -8.591 -5.536 3.110 25 HE1 HIS 3 1HE HIS 3 -9.189 -6.335 7.212 26 H CYS 4 H CYS 4 -7.014 -7.101 0.392 27 HA CYS 4 HA CYS 4 -5.155 -9.060 -0.704 28 HB2 CYS 4 2HB CYS 4 -7.234 -7.394 -2.123 29 HB3 CYS 4 1HB CYS 4 -5.973 -8.277 -2.983 30 H GLY 5 H GLY 5 -3.253 -8.309 -0.370 31 HA2 GLY 5 2HA GLY 5 -2.690 -5.489 -0.250 32 HA3 GLY 5 1HA GLY 5 -1.555 -6.807 0.009 33 H LYS 6 H LYS 6 -1.985 -4.312 -1.801 34 HA LYS 6 HA LYS 6 -1.642 -5.279 -4.417 35 HB2 LYS 6 2HB LYS 6 -2.435 -3.069 -3.872 36 HB3 LYS 6 1HB LYS 6 -0.843 -2.631 -3.245 37 HG2 LYS 6 2HG LYS 6 0.103 -2.835 -5.471 38 HG3 LYS 6 1HG LYS 6 -1.440 -3.405 -6.104 39 HD2 LYS 6 2HD LYS 6 -1.271 -1.114 -6.699 40 HD3 LYS 6 1HD LYS 6 -2.436 -1.211 -5.392 41 HE2 LYS 6 2HE LYS 6 -1.047 0.692 -4.978 42 HE3 LYS 6 1HE LYS 6 -0.598 -0.539 -3.807 43 HZ1 LYS 6 1HZ LYS 6 0.882 0.078 -6.312 44 HZ2 LYS 6 2HZ LYS 6 1.367 -1.052 -5.176 45 HZ3 LYS 6 3HZ LYS 6 1.335 0.576 -4.791 46 H HIS 7 H HIS 7 0.007 -6.116 -5.242 47 HA HIS 7 HA HIS 7 2.515 -6.278 -3.824 48 HB2 HIS 7 2HB HIS 7 1.572 -8.229 -5.061 49 HB3 HIS 7 1HB HIS 7 1.761 -7.335 -6.565 50 HD1 HIS 7 1HD HIS 7 3.845 -7.939 -7.801 51 HD2 HIS 7 2HD HIS 7 4.217 -8.528 -3.702 52 HE1 HIS 7 1HE HIS 7 6.116 -8.963 -7.440 53 H SER 8 H SER 8 4.319 -5.143 -4.298 54 HA SER 8 HA SER 8 3.958 -2.732 -5.700 55 HB2 SER 8 2HB SER 8 6.466 -3.922 -4.520 56 HB3 SER 8 1HB SER 8 6.210 -2.231 -4.959 57 HG SER 8 HG SER 8 4.224 -2.729 -3.435 58 H LYS 9 H LYS 9 3.725 -3.003 -7.881 59 HA LYS 9 HA LYS 9 5.706 -4.474 -9.349 60 HB2 LYS 9 2HB LYS 9 4.668 -3.575 -11.416 61 HB3 LYS 9 1HB LYS 9 3.490 -4.327 -10.363 62 HG2 LYS 9 2HG LYS 9 2.681 -2.141 -9.684 63 HG3 LYS 9 1HG LYS 9 3.930 -1.360 -10.661 64 HD2 LYS 9 2HD LYS 9 2.989 -2.321 -12.685 65 HD3 LYS 9 1HD LYS 9 1.793 -3.203 -11.744 66 HE2 LYS 9 2HE LYS 9 2.007 -0.191 -11.896 67 HE3 LYS 9 1HE LYS 9 0.885 -1.166 -12.835 68 HZ1 LYS 9 1HZ LYS 9 -0.212 -0.256 -10.927 69 HZ2 LYS 9 2HZ LYS 9 0.930 -0.892 -9.877 70 HZ3 LYS 9 3HZ LYS 9 -0.103 -1.926 -10.726 71 H SER 10 H SER 10 5.248 -1.314 -8.161 72 HA SER 10 HA SER 10 7.510 -0.239 -9.518 73 HB2 SER 10 2HB SER 10 7.047 1.636 -7.832 74 HB3 SER 10 1HB SER 10 5.742 1.291 -8.970 75 HG SER 10 HG SER 10 6.001 0.399 -6.310 76 H TRP 11 H TRP 11 9.126 -1.641 -8.980 77 HA TRP 11 HA TRP 11 9.643 -2.640 -6.363 78 HB2 TRP 11 2HB TRP 11 10.356 -3.879 -8.349 79 HB3 TRP 11 1HB TRP 11 11.389 -2.543 -8.834 80 HD1 TRP 11 HD TRP 11 13.772 -2.361 -7.688 81 HE1 TRP 11 1HE TRP 11 15.139 -3.945 -6.205 82 HE3 TRP 11 3HE TRP 11 10.083 -5.684 -6.442 83 HZ2 TRP 11 2HZ TRP 11 14.717 -6.301 -4.699 84 HZ3 TRP 11 3HZ TRP 11 10.655 -7.575 -4.974 85 HH2 TRP 11 HH TRP 11 12.922 -7.875 -4.125 86 H ASN 12 H ASN 12 11.008 -0.086 -8.346 87 HA ASN 12 HA ASN 12 12.805 0.693 -6.233 88 HB2 ASN 12 2HB ASN 12 13.516 0.924 -8.592 89 HB3 ASN 12 1HB ASN 12 12.209 2.061 -8.878 90 HD21 ASN 12 1HD2 ASN 12 15.143 2.310 -9.102 91 HD22 ASN 12 2HD2 ASN 12 15.572 3.676 -8.130 92 H GLY 13 H GLY 13 11.857 1.483 -4.522 93 HA2 GLY 13 2HA GLY 13 10.749 4.048 -4.559 94 HA3 GLY 13 1HA GLY 13 9.465 2.852 -4.391 95 H LYS 14 H LYS 14 11.159 4.868 -2.630 96 HA LYS 14 HA LYS 14 12.001 3.148 -0.502 97 HB2 LYS 14 2HB LYS 14 13.042 5.373 -0.941 98 HB3 LYS 14 1HB LYS 14 11.490 6.102 -0.494 99 HG2 LYS 14 2HG LYS 14 11.693 5.326 1.750 100 HG3 LYS 14 1HG LYS 14 13.154 4.420 1.360 101 HD2 LYS 14 2HD LYS 14 14.299 6.518 0.825 102 HD3 LYS 14 1HD LYS 14 12.835 7.416 1.219 103 HE2 LYS 14 2HE LYS 14 12.939 6.627 3.518 104 HE3 LYS 14 1HE LYS 14 14.364 5.662 3.140 105 HZ1 LYS 14 1HZ LYS 14 15.579 7.682 2.676 106 HZ2 LYS 14 2HZ LYS 14 14.931 7.756 4.226 107 HZ3 LYS 14 3HZ LYS 14 14.219 8.629 2.979 108 H CYS 15 H CYS 15 10.789 2.448 1.054 109 HA CYS 15 HA CYS 15 7.974 3.059 0.925 110 HB2 CYS 15 2HB CYS 15 8.713 0.713 1.083 111 HB3 CYS 15 1HB CYS 15 9.385 1.049 2.676 112 H PHE 16 H PHE 16 7.044 4.485 2.094 113 HA PHE 16 HA PHE 16 8.127 5.229 4.718 114 HB2 PHE 16 2HB PHE 16 6.485 6.767 2.691 115 HB3 PHE 16 1HB PHE 16 6.795 7.336 4.323 116 HD1 PHE 16 1HD PHE 16 8.321 6.670 0.991 117 HD2 PHE 16 2HD PHE 16 8.849 8.389 4.862 118 HE1 PHE 16 1HE PHE 16 10.276 7.876 0.188 119 HE2 PHE 16 2HE PHE 16 10.825 9.581 4.054 120 HZ PHE 16 HZ PHE 16 11.543 9.333 1.707 121 H HIS 17 H HIS 17 6.722 4.728 6.384 122 HA HIS 17 HA HIS 17 4.564 2.982 5.864 123 HB2 HIS 17 2HB HIS 17 5.431 4.342 8.416 124 HB3 HIS 17 1HB HIS 17 4.026 3.296 8.351 125 HD1 HIS 17 1HD HIS 17 4.552 1.026 9.135 126 HD2 HIS 17 2HD HIS 17 7.821 2.797 7.296 127 HE1 HIS 17 1HE HIS 17 6.428 -0.653 9.308 128 H LYS 18 H LYS 18 4.387 6.233 7.300 129 HA LYS 18 HA LYS 18 1.583 6.334 7.321 130 HB2 LYS 18 2HB LYS 18 2.962 7.771 8.747 131 HB3 LYS 18 1HB LYS 18 3.601 8.589 7.339 132 HG2 LYS 18 2HG LYS 18 1.418 9.497 6.824 133 HG3 LYS 18 1HG LYS 18 0.712 8.632 8.188 134 HD2 LYS 18 2HD LYS 18 2.098 9.904 9.732 135 HD3 LYS 18 1HD LYS 18 2.881 10.722 8.380 136 HE2 LYS 18 2HE LYS 18 1.187 12.174 9.351 137 HE3 LYS 18 1HE LYS 18 0.715 11.685 7.732 138 HZ1 LYS 18 1HZ LYS 18 -1.117 11.607 9.316 139 HZ2 LYS 18 2HZ LYS 18 -0.321 10.451 10.234 140 HZ3 LYS 18 3HZ LYS 18 -0.827 10.091 8.670 141 H LYS 19 H LYS 19 3.953 7.527 5.037 142 HA LYS 19 HA LYS 19 2.148 8.808 3.305 143 HB2 LYS 19 2HB LYS 19 4.744 8.930 3.408 144 HB3 LYS 19 1HB LYS 19 4.695 7.516 2.374 145 HG2 LYS 19 2HG LYS 19 3.405 10.145 1.664 146 HG3 LYS 19 1HG LYS 19 5.048 9.717 1.212 147 HD2 LYS 19 2HD LYS 19 2.565 8.194 0.419 148 HD3 LYS 19 1HD LYS 19 3.378 9.381 -0.601 149 HE2 LYS 19 2HE LYS 19 5.413 7.957 -0.555 150 HE3 LYS 19 1HE LYS 19 4.537 6.786 0.425 151 HZ1 LYS 19 1HZ LYS 19 4.574 6.186 -1.921 152 HZ2 LYS 19 2HZ LYS 19 3.773 7.597 -2.328 153 HZ3 LYS 19 3HZ LYS 19 3.010 6.428 -1.383 154 H CYS 20 H CYS 20 3.414 5.461 3.347 155 HA CYS 20 HA CYS 20 2.251 4.505 1.001 156 HB2 CYS 20 2HB CYS 20 3.884 3.206 2.346 157 HB3 CYS 20 1HB CYS 20 2.697 3.036 3.627 158 H ASN 21 H ASN 21 0.972 4.638 4.293 159 HA ASN 21 HA ASN 21 -1.536 3.506 3.798 160 HB2 ASN 21 2HB ASN 21 -0.693 3.825 6.063 161 HB3 ASN 21 1HB ASN 21 -0.755 5.573 5.864 162 HD21 ASN 21 1HD2 ASN 21 -2.741 6.639 6.063 163 HD22 ASN 21 2HD2 ASN 21 -4.158 5.834 6.589 164 H HIS 22 H HIS 22 -0.707 6.964 4.006 165 HA HIS 22 HA HIS 22 -3.337 7.792 3.359 166 HB2 HIS 22 2HB HIS 22 -0.761 9.348 3.410 167 HB3 HIS 22 1HB HIS 22 -2.312 10.087 3.033 168 HD1 HIS 22 1HD HIS 22 -3.842 10.669 5.039 169 HD2 HIS 22 2HD HIS 22 -0.513 8.390 6.050 170 HE1 HIS 22 1HE HIS 22 -3.775 10.617 7.539 171 H TRP 23 H TRP 23 -0.518 7.279 1.360 172 HA TRP 23 HA TRP 23 -1.596 8.530 -0.944 173 HB2 TRP 23 2HB TRP 23 0.807 8.164 -0.680 174 HB3 TRP 23 1HB TRP 23 0.560 6.423 -0.713 175 HD1 TRP 23 HD TRP 23 0.599 5.293 -3.057 176 HE1 TRP 23 1HE TRP 23 0.836 6.162 -5.471 177 HE3 TRP 23 3HE TRP 23 0.047 10.301 -2.186 178 HZ2 TRP 23 2HZ TRP 23 0.778 8.630 -6.822 179 HZ3 TRP 23 3HZ TRP 23 0.145 11.839 -4.098 180 HH2 TRP 23 HH TRP 23 0.503 11.011 -6.363 181 H CYS 24 H CYS 24 -1.265 5.085 -0.033 182 HA CYS 24 HA CYS 24 -2.647 4.296 -2.313 183 HB2 CYS 24 2HB CYS 24 -1.804 2.846 0.140 184 HB3 CYS 24 1HB CYS 24 -2.913 2.084 -1.001 185 H MET 25 H MET 25 -3.840 4.855 0.969 186 HA MET 25 HA MET 25 -6.374 3.733 0.582 187 HB2 MET 25 2HB MET 25 -5.450 4.358 2.795 188 HB3 MET 25 1HB MET 25 -5.633 6.054 2.378 189 HG2 MET 25 2HG MET 25 -8.075 5.720 2.208 190 HG3 MET 25 1HG MET 25 -7.851 4.045 2.693 191 HE1 MET 25 1HE MET 25 -9.525 5.680 5.839 192 HE2 MET 25 2HE MET 25 -9.637 4.406 4.623 193 HE3 MET 25 3HE MET 25 -9.824 6.094 4.150 194 H GLU 26 H GLU 26 -5.111 6.851 -0.314 195 HA GLU 26 HA GLU 26 -7.763 7.775 -1.092 196 HB2 GLU 26 2HB GLU 26 -6.239 9.319 0.099 197 HB3 GLU 26 1HB GLU 26 -5.103 9.194 -1.232 198 HG2 GLU 26 2HG GLU 26 -6.770 10.169 -2.738 199 HG3 GLU 26 1HG GLU 26 -7.887 10.327 -1.381 200 H LYS 27 H LYS 27 -4.549 7.603 -2.613 201 HA LYS 27 HA LYS 27 -5.608 8.209 -5.179 202 HB2 LYS 27 2HB LYS 27 -3.399 8.977 -4.277 203 HB3 LYS 27 1HB LYS 27 -2.826 7.332 -4.373 204 HG2 LYS 27 2HG LYS 27 -3.727 8.901 -6.788 205 HG3 LYS 27 1HG LYS 27 -2.074 8.919 -6.189 206 HD2 LYS 27 2HD LYS 27 -1.986 6.469 -6.503 207 HD3 LYS 27 1HD LYS 27 -3.615 6.524 -7.173 208 HE2 LYS 27 2HE LYS 27 -1.178 7.901 -8.283 209 HE3 LYS 27 1HE LYS 27 -1.937 6.455 -8.933 210 HZ1 LYS 27 1HZ LYS 27 -3.963 7.818 -9.321 211 HZ2 LYS 27 2HZ LYS 27 -2.630 8.323 -10.194 212 HZ3 LYS 27 3HZ LYS 27 -3.103 9.187 -8.841 213 H GLU 28 H GLU 28 -4.561 5.200 -3.579 214 HA GLU 28 HA GLU 28 -4.819 3.842 -6.143 215 HB2 GLU 28 2HB GLU 28 -3.816 2.890 -3.459 216 HB3 GLU 28 1HB GLU 28 -3.957 1.860 -4.873 217 HG2 GLU 28 2HG GLU 28 -2.270 4.346 -4.777 218 HG3 GLU 28 1HG GLU 28 -1.660 2.728 -4.437 219 H ASP 29 H ASP 29 -6.753 4.763 -3.715 220 HA ASP 29 HA ASP 29 -8.821 4.274 -2.958 221 HB2 ASP 29 2HB ASP 29 -9.342 4.032 -5.418 222 HB3 ASP 29 1HB ASP 29 -9.017 2.311 -5.276 223 H ALA 30 H ALA 30 -6.443 2.691 -2.261 224 HA ALA 30 HA ALA 30 -7.358 0.084 -1.539 225 HB1 ALA 30 1HB ALA 30 -4.971 0.540 -1.898 226 HB2 ALA 30 2HB ALA 30 -5.270 -0.076 -0.272 227 HB3 ALA 30 3HB ALA 30 -4.984 1.647 -0.524 228 H LYS 31 H LYS 31 -7.435 -0.582 0.702 229 HA LYS 31 HA LYS 31 -9.194 1.165 2.174 230 HB2 LYS 31 2HB LYS 31 -8.118 -1.580 2.759 231 HB3 LYS 31 1HB LYS 31 -9.282 -0.724 3.764 232 HG2 LYS 31 2HG LYS 31 -10.905 -0.739 2.019 233 HG3 LYS 31 1HG LYS 31 -9.732 -1.386 0.874 234 HD2 LYS 31 2HD LYS 31 -11.288 -3.078 1.722 235 HD3 LYS 31 1HD LYS 31 -9.606 -3.448 2.092 236 HE2 LYS 31 2HE LYS 31 -11.063 -3.934 3.985 237 HE3 LYS 31 1HE LYS 31 -9.917 -2.657 4.355 238 HZ1 LYS 31 1HZ LYS 31 -12.127 -2.180 5.183 239 HZ2 LYS 31 2HZ LYS 31 -12.780 -2.278 3.641 240 HZ3 LYS 31 3HZ LYS 31 -11.705 -1.028 4.027 241 H TYR 32 H TYR 32 -6.038 -0.331 2.680 242 HA TYR 32 HA TYR 32 -5.182 1.937 4.171 243 HB2 TYR 32 2HB TYR 32 -4.461 0.635 6.167 244 HB3 TYR 32 1HB TYR 32 -6.210 0.743 6.027 245 HD1 TYR 32 1HD TYR 32 -3.296 -1.435 6.139 246 HD2 TYR 32 2HD TYR 32 -7.499 -1.337 5.418 247 HE1 TYR 32 1HE TYR 32 -3.405 -3.857 6.457 248 HE2 TYR 32 2HE TYR 32 -7.612 -3.754 5.732 249 HH TYR 32 HH TYR 32 -6.189 -5.695 5.657 250 H GLY 33 H GLY 33 -2.899 1.916 4.510 251 HA2 GLY 33 2HA GLY 33 -1.544 -0.070 2.831 252 HA3 GLY 33 1HA GLY 33 -1.113 1.647 2.775 253 H SER 34 H SER 34 0.354 -0.815 3.535 254 HA SER 34 HA SER 34 1.346 0.197 6.048 255 HB2 SER 34 2HB SER 34 1.386 -2.182 6.934 256 HB3 SER 34 1HB SER 34 -0.210 -1.433 6.829 257 HG SER 34 HG SER 34 -0.018 -2.457 4.569 258 H CYS 35 H CYS 35 3.509 -0.214 6.305 259 HA CYS 35 HA CYS 35 4.825 -1.092 3.880 260 HB2 CYS 35 2HB CYS 35 5.450 1.020 5.156 261 HB3 CYS 35 1HB CYS 35 6.100 -0.035 6.402 262 H SER 36 H SER 36 5.152 -3.130 3.693 263 HA SER 36 HA SER 36 5.584 -4.788 6.073 264 HB2 SER 36 2HB SER 36 3.489 -5.264 4.834 265 HB3 SER 36 1HB SER 36 4.419 -5.501 3.360 266 HG SER 36 HG SER 36 3.942 -7.460 4.290 267 H HIS 37 H HIS 37 7.662 -5.358 6.249 268 HA HIS 37 HA HIS 37 9.745 -6.132 5.821 269 HB2 HIS 37 2HB HIS 37 8.874 -6.656 2.967 270 HB3 HIS 37 1HB HIS 37 10.253 -7.360 3.791 271 HD1 HIS 37 1HD HIS 37 6.970 -8.185 2.748 272 HD2 HIS 37 2HD HIS 37 9.233 -8.987 6.127 273 HE1 HIS 37 1HE HIS 37 5.922 -10.213 3.803 274 H GLY 38 H GLY 38 8.646 -3.371 4.812 275 HA2 GLY 38 2HA GLY 38 9.962 -1.475 4.256 276 HA3 GLY 38 1HA GLY 38 11.165 -2.555 3.555 277 H ASP 39 H ASP 39 8.014 -3.394 2.681 278 HA ASP 39 HA ASP 39 8.191 -1.920 0.140 279 HB2 ASP 39 2HB ASP 39 6.973 -4.642 0.704 280 HB3 ASP 39 1HB ASP 39 6.904 -3.817 -0.846 281 H CYS 40 H CYS 40 6.169 -1.151 -0.658 282 HA CYS 40 HA CYS 40 4.382 -0.448 1.516 283 HB2 CYS 40 2HB CYS 40 5.190 1.368 0.116 284 HB3 CYS 40 1HB CYS 40 4.597 0.566 -1.327 285 H TYR 41 H TYR 41 2.929 -1.982 1.937 286 HA TYR 41 HA TYR 41 1.568 -3.208 -0.309 287 HB2 TYR 41 2HB TYR 41 2.117 -4.173 2.454 288 HB3 TYR 41 1HB TYR 41 0.668 -4.749 1.635 289 HD1 TYR 41 1HD TYR 41 0.785 -6.376 -0.050 290 HD2 TYR 41 2HD TYR 41 4.368 -4.572 1.365 291 HE1 TYR 41 1HE TYR 41 2.091 -8.021 -1.302 292 HE2 TYR 41 2HE TYR 41 5.684 -6.221 0.113 293 HH TYR 41 HH TYR 41 5.327 -8.565 -0.784 294 H CYS 42 H CYS 42 -0.119 -2.398 -0.879 295 HA CYS 42 HA CYS 42 -1.792 -0.812 0.917 296 HB2 CYS 42 2HB CYS 42 -1.845 -1.086 -2.077 297 HB3 CYS 42 1HB CYS 42 -2.596 0.197 -1.147 298 H TYR 43 H TYR 43 -3.518 -1.861 1.716 299 HA TYR 43 HA TYR 43 -4.274 -4.355 0.437 300 HB2 TYR 43 2HB TYR 43 -4.745 -3.333 3.217 301 HB3 TYR 43 1HB TYR 43 -5.464 -4.817 2.589 302 HD1 TYR 43 1HD TYR 43 -4.169 -6.823 2.409 303 HD2 TYR 43 2HD TYR 43 -2.303 -3.147 3.420 304 HE1 TYR 43 1HE TYR 43 -2.120 -8.029 2.985 305 HE2 TYR 43 2HE TYR 43 -0.276 -4.309 3.984 306 HH TYR 43 HH TYR 43 0.368 -6.592 4.710 307 H TYR 44 H TYR 44 -5.954 -4.645 -0.546 308 HA TYR 44 HA TYR 44 -8.269 -2.857 -0.291 309 HB2 TYR 44 2HB TYR 44 -7.521 -4.899 -2.413 310 HB3 TYR 44 1HB TYR 44 -8.953 -3.889 -2.450 311 HD1 TYR 44 1HD TYR 44 -5.257 -3.845 -2.645 312 HD2 TYR 44 2HD TYR 44 -8.851 -1.676 -3.342 313 HE1 TYR 44 1HE TYR 44 -4.018 -2.161 -3.920 314 HE2 TYR 44 2HE TYR 44 -7.620 -0.035 -4.601 315 HH TYR 44 HH TYR 44 -5.476 0.741 -4.999 316 H HIS 45 H HIS 45 -10.291 -4.514 -0.847 317 HA HIS 45 HA HIS 45 -9.796 -6.956 0.702 318 HB2 HIS 45 2HB HIS 45 -11.106 -5.065 1.893 319 HB3 HIS 45 1HB HIS 45 -12.417 -5.466 0.789 320 HD1 HIS 45 1HD HIS 45 -11.094 -6.260 4.053 321 HD2 HIS 45 2HD HIS 45 -13.176 -8.319 1.106 322 HE1 HIS 45 1HE HIS 45 -12.136 -8.213 5.203 323 H CYS 46 H CYS 46 -10.294 -8.687 -0.435 324 HA CYS 46 HA CYS 46 -11.784 -8.344 -2.859 325 HB2 CYS 46 2HB CYS 46 -10.211 -10.687 -1.807 326 HB3 CYS 46 1HB CYS 46 -11.031 -10.657 -3.365 Start of MODEL 9 1 H1 ALA 1 H ALA 1 -11.463 -10.223 9.147 2 HA ALA 1 HA ALA 1 -12.978 -9.573 7.113 3 HB1 ALA 1 1HB ALA 1 -12.347 -7.411 6.144 4 HB2 ALA 1 2HB ALA 1 -11.330 -7.078 7.544 5 HB3 ALA 1 3HB ALA 1 -13.080 -7.202 7.734 6 H LYS 2 H LYS 2 -12.032 -10.191 5.162 7 HA LYS 2 HA LYS 2 -9.327 -11.118 5.391 8 HB2 LYS 2 2HB LYS 2 -11.193 -11.143 3.012 9 HB3 LYS 2 1HB LYS 2 -9.638 -11.956 3.072 10 HG2 LYS 2 2HG LYS 2 -10.513 -13.340 4.951 11 HG3 LYS 2 1HG LYS 2 -12.090 -12.594 4.708 12 HD2 LYS 2 2HD LYS 2 -10.555 -14.238 2.680 13 HD3 LYS 2 1HD LYS 2 -11.965 -14.768 3.588 14 HE2 LYS 2 2HE LYS 2 -11.902 -12.511 1.574 15 HE3 LYS 2 1HE LYS 2 -12.522 -14.130 1.285 16 HZ1 LYS 2 1HZ LYS 2 -13.630 -12.257 3.310 17 HZ2 LYS 2 2HZ LYS 2 -14.237 -13.766 2.905 18 HZ3 LYS 2 3HZ LYS 2 -14.278 -12.519 1.779 19 H HIS 3 H HIS 3 -7.570 -10.378 4.243 20 HA HIS 3 HA HIS 3 -7.857 -7.650 3.250 21 HB2 HIS 3 2HB HIS 3 -5.371 -7.477 3.564 22 HB3 HIS 3 1HB HIS 3 -6.264 -7.713 5.050 23 HD1 HIS 3 1HD HIS 3 -4.130 -9.819 2.609 24 HD2 HIS 3 2HD HIS 3 -5.321 -9.703 6.592 25 HE1 HIS 3 1HE HIS 3 -2.827 -11.603 3.766 26 H CYS 4 H CYS 4 -7.136 -7.060 1.265 27 HA CYS 4 HA CYS 4 -6.191 -9.242 -0.423 28 HB2 CYS 4 2HB CYS 4 -8.415 -8.528 -1.063 29 HB3 CYS 4 1HB CYS 4 -7.884 -6.849 -1.110 30 H GLY 5 H GLY 5 -4.138 -8.951 -0.195 31 HA2 GLY 5 2HA GLY 5 -2.976 -6.302 -0.193 32 HA3 GLY 5 1HA GLY 5 -2.138 -7.806 0.126 33 H LYS 6 H LYS 6 -2.596 -5.351 -1.999 34 HA LYS 6 HA LYS 6 -1.695 -6.879 -4.294 35 HB2 LYS 6 2HB LYS 6 -3.429 -5.234 -4.668 36 HB3 LYS 6 1HB LYS 6 -2.410 -3.980 -3.948 37 HG2 LYS 6 2HG LYS 6 -0.787 -4.346 -5.796 38 HG3 LYS 6 1HG LYS 6 -1.944 -5.460 -6.528 39 HD2 LYS 6 2HD LYS 6 -3.585 -3.661 -6.688 40 HD3 LYS 6 1HD LYS 6 -2.449 -2.550 -5.924 41 HE2 LYS 6 2HE LYS 6 -2.437 -2.221 -8.321 42 HE3 LYS 6 1HE LYS 6 -0.892 -2.882 -7.792 43 HZ1 LYS 6 1HZ LYS 6 -1.608 -5.060 -8.548 44 HZ2 LYS 6 2HZ LYS 6 -1.687 -3.935 -9.798 45 HZ3 LYS 6 3HZ LYS 6 -3.099 -4.422 -9.031 46 H HIS 7 H HIS 7 0.312 -6.980 -4.706 47 HA HIS 7 HA HIS 7 2.242 -5.406 -3.209 48 HB2 HIS 7 2HB HIS 7 2.640 -7.841 -3.473 49 HB3 HIS 7 1HB HIS 7 2.625 -7.656 -5.218 50 HD1 HIS 7 1HD HIS 7 4.931 -7.845 -2.394 51 HD2 HIS 7 2HD HIS 7 4.901 -6.028 -6.139 52 HE1 HIS 7 1HE HIS 7 7.332 -7.392 -2.965 53 H SER 8 H SER 8 2.254 -3.397 -4.024 54 HA SER 8 HA SER 8 2.021 -2.829 -6.793 55 HB2 SER 8 2HB SER 8 1.384 -1.162 -5.080 56 HB3 SER 8 1HB SER 8 3.054 -1.098 -4.517 57 HG SER 8 HG SER 8 3.295 0.400 -5.929 58 H LYS 9 H LYS 9 3.579 -2.916 -8.291 59 HA LYS 9 HA LYS 9 6.198 -3.723 -7.440 60 HB2 LYS 9 2HB LYS 9 5.086 -3.285 -10.214 61 HB3 LYS 9 1HB LYS 9 6.685 -3.931 -9.873 62 HG2 LYS 9 2HG LYS 9 5.629 -5.825 -8.686 63 HG3 LYS 9 1HG LYS 9 4.049 -5.190 -9.133 64 HD2 LYS 9 2HD LYS 9 4.636 -5.414 -11.504 65 HD3 LYS 9 1HD LYS 9 6.213 -6.056 -11.050 66 HE2 LYS 9 2HE LYS 9 3.553 -7.316 -10.366 67 HE3 LYS 9 1HE LYS 9 4.606 -7.821 -11.683 68 HZ1 LYS 9 1HZ LYS 9 6.306 -8.384 -10.018 69 HZ2 LYS 9 2HZ LYS 9 4.871 -9.225 -9.770 70 HZ3 LYS 9 3HZ LYS 9 5.254 -7.939 -8.775 71 H SER 10 H SER 10 4.795 -0.854 -7.594 72 HA SER 10 HA SER 10 7.314 0.513 -8.163 73 HB2 SER 10 2HB SER 10 5.451 0.988 -9.829 74 HB3 SER 10 1HB SER 10 4.516 1.643 -8.491 75 HG SER 10 HG SER 10 7.099 2.584 -9.052 76 H TRP 11 H TRP 11 8.116 1.405 -6.392 77 HA TRP 11 HA TRP 11 6.539 1.527 -3.930 78 HB2 TRP 11 2HB TRP 11 9.470 2.198 -4.329 79 HB3 TRP 11 1HB TRP 11 8.654 1.898 -2.805 80 HD1 TRP 11 HD TRP 11 8.319 -0.675 -2.092 81 HE1 TRP 11 1HE TRP 11 9.401 -2.868 -2.964 82 HE3 TRP 11 3HE TRP 11 10.300 1.079 -6.473 83 HZ2 TRP 11 2HZ TRP 11 10.891 -3.701 -5.207 84 HZ3 TRP 11 3HZ TRP 11 11.533 -0.477 -7.909 85 HH2 TRP 11 HH TRP 11 11.819 -2.815 -7.287 86 H ASN 12 H ASN 12 7.077 3.569 -2.555 87 HA ASN 12 HA ASN 12 6.449 5.920 -4.081 88 HB2 ASN 12 2HB ASN 12 5.440 5.746 -1.899 89 HB3 ASN 12 1HB ASN 12 7.000 5.471 -1.138 90 HD21 ASN 12 1HD2 ASN 12 4.862 7.870 -2.523 91 HD22 ASN 12 2HD2 ASN 12 5.708 9.233 -1.889 92 H GLY 13 H GLY 13 9.156 4.440 -3.054 93 HA2 GLY 13 2HA GLY 13 11.189 5.492 -4.360 94 HA3 GLY 13 1HA GLY 13 10.925 6.786 -3.180 95 H LYS 14 H LYS 14 10.061 5.212 -1.105 96 HA LYS 14 HA LYS 14 11.968 3.167 -0.558 97 HB2 LYS 14 2HB LYS 14 13.074 5.259 0.275 98 HB3 LYS 14 1HB LYS 14 11.638 5.611 1.229 99 HG2 LYS 14 2HG LYS 14 11.985 3.651 2.563 100 HG3 LYS 14 1HG LYS 14 13.327 3.157 1.541 101 HD2 LYS 14 2HD LYS 14 14.600 5.090 2.252 102 HD3 LYS 14 1HD LYS 14 13.236 5.648 3.225 103 HE2 LYS 14 2HE LYS 14 14.883 4.493 4.601 104 HE3 LYS 14 1HE LYS 14 13.347 3.635 4.573 105 HZ1 LYS 14 1HZ LYS 14 14.297 2.095 2.930 106 HZ2 LYS 14 2HZ LYS 14 15.197 2.115 4.342 107 HZ3 LYS 14 3HZ LYS 14 15.758 2.929 2.982 108 H CYS 15 H CYS 15 11.120 1.955 1.418 109 HA CYS 15 HA CYS 15 8.253 1.990 1.222 110 HB2 CYS 15 2HB CYS 15 9.550 -0.111 1.052 111 HB3 CYS 15 1HB CYS 15 10.064 0.116 2.722 112 H PHE 16 H PHE 16 7.045 2.997 2.602 113 HA PHE 16 HA PHE 16 7.731 3.048 5.410 114 HB2 PHE 16 2HB PHE 16 7.020 5.474 3.761 115 HB3 PHE 16 1HB PHE 16 6.718 5.418 5.493 116 HD1 PHE 16 1HD PHE 16 8.677 5.129 7.026 117 HD2 PHE 16 2HD PHE 16 9.122 6.019 2.888 118 HE1 PHE 16 1HE PHE 16 10.952 5.937 7.448 119 HE2 PHE 16 2HE PHE 16 11.393 6.825 3.311 120 HZ PHE 16 HZ PHE 16 12.314 6.780 5.599 121 H HIS 17 H HIS 17 5.992 2.854 6.682 122 HA HIS 17 HA HIS 17 3.876 1.373 5.630 123 HB2 HIS 17 2HB HIS 17 4.081 2.711 8.334 124 HB3 HIS 17 1HB HIS 17 2.838 1.556 7.879 125 HD1 HIS 17 1HD HIS 17 3.399 -0.907 8.229 126 HD2 HIS 17 2HD HIS 17 6.738 1.572 8.435 127 HE1 HIS 17 1HE HIS 17 5.303 -2.338 9.064 128 H LYS 18 H LYS 18 3.604 4.587 7.202 129 HA LYS 18 HA LYS 18 0.975 4.756 6.179 130 HB2 LYS 18 2HB LYS 18 2.567 6.805 7.695 131 HB3 LYS 18 1HB LYS 18 0.906 7.040 7.177 132 HG2 LYS 18 2HG LYS 18 0.283 4.988 8.432 133 HG3 LYS 18 1HG LYS 18 1.933 4.948 9.057 134 HD2 LYS 18 2HD LYS 18 1.631 7.097 10.092 135 HD3 LYS 18 1HD LYS 18 0.015 7.244 9.395 136 HE2 LYS 18 2HE LYS 18 -0.613 5.165 10.649 137 HE3 LYS 18 1HE LYS 18 0.957 5.240 11.442 138 HZ1 LYS 18 1HZ LYS 18 -1.175 7.290 11.568 139 HZ2 LYS 18 2HZ LYS 18 0.355 7.446 12.267 140 HZ3 LYS 18 3HZ LYS 18 -0.703 6.257 12.818 141 H LYS 19 H LYS 19 4.004 5.879 5.044 142 HA LYS 19 HA LYS 19 3.044 7.858 3.301 143 HB2 LYS 19 2HB LYS 19 5.471 7.480 3.786 144 HB3 LYS 19 1HB LYS 19 5.367 6.008 2.833 145 HG2 LYS 19 2HG LYS 19 6.380 7.796 1.545 146 HG3 LYS 19 1HG LYS 19 4.856 7.281 0.841 147 HD2 LYS 19 2HD LYS 19 5.071 9.721 0.789 148 HD3 LYS 19 1HD LYS 19 3.726 9.232 1.809 149 HE2 LYS 19 2HE LYS 19 4.968 11.040 2.860 150 HE3 LYS 19 1HE LYS 19 5.138 9.568 3.802 151 HZ1 LYS 19 1HZ LYS 19 7.179 10.619 1.900 152 HZ2 LYS 19 2HZ LYS 19 7.342 9.254 2.872 153 HZ3 LYS 19 3HZ LYS 19 7.216 10.766 3.573 154 H CYS 20 H CYS 20 3.720 4.394 2.695 155 HA CYS 20 HA CYS 20 2.506 4.547 0.152 156 HB2 CYS 20 2HB CYS 20 3.344 2.151 1.801 157 HB3 CYS 20 1HB CYS 20 2.725 2.057 0.149 158 H ASN 21 H ASN 21 1.307 4.001 3.359 159 HA ASN 21 HA ASN 21 -1.160 2.808 2.828 160 HB2 ASN 21 2HB ASN 21 -0.273 3.233 5.105 161 HB3 ASN 21 1HB ASN 21 -0.529 4.957 4.850 162 HD21 ASN 21 1HD2 ASN 21 -1.948 5.195 6.509 163 HD22 ASN 21 2HD2 ASN 21 -3.538 4.527 6.493 164 H HIS 22 H HIS 22 -0.450 6.266 3.245 165 HA HIS 22 HA HIS 22 -3.016 7.060 2.355 166 HB2 HIS 22 2HB HIS 22 -0.486 8.686 2.727 167 HB3 HIS 22 1HB HIS 22 -2.051 9.385 2.342 168 HD1 HIS 22 1HD HIS 22 -3.666 9.753 4.315 169 HD2 HIS 22 2HD HIS 22 -0.286 7.572 5.336 170 HE1 HIS 22 1HE HIS 22 -3.690 9.564 6.839 171 H TRP 23 H TRP 23 0.092 6.735 0.774 172 HA TRP 23 HA TRP 23 -0.430 7.964 -1.676 173 HB2 TRP 23 2HB TRP 23 1.784 7.122 -0.918 174 HB3 TRP 23 1HB TRP 23 1.195 5.481 -1.124 175 HD1 TRP 23 HD TRP 23 1.093 4.519 -3.611 176 HE1 TRP 23 1HE TRP 23 2.174 5.310 -5.800 177 HE3 TRP 23 3HE TRP 23 2.415 9.239 -2.200 178 HZ2 TRP 23 2HZ TRP 23 3.428 7.633 -6.798 179 HZ3 TRP 23 3HZ TRP 23 3.559 10.683 -3.836 180 HH2 TRP 23 HH TRP 23 4.048 9.889 -6.081 181 H CYS 24 H CYS 24 -0.795 4.531 -0.774 182 HA CYS 24 HA CYS 24 -2.037 3.906 -3.210 183 HB2 CYS 24 2HB CYS 24 -1.646 2.373 -0.679 184 HB3 CYS 24 1HB CYS 24 -2.645 1.722 -1.972 185 H MET 25 H MET 25 -3.357 4.762 -0.057 186 HA MET 25 HA MET 25 -5.981 3.973 -0.720 187 HB2 MET 25 2HB MET 25 -5.257 4.374 1.606 188 HB3 MET 25 1HB MET 25 -5.097 6.088 1.256 189 HG2 MET 25 2HG MET 25 -7.477 6.257 0.840 190 HG3 MET 25 1HG MET 25 -7.664 4.525 1.091 191 HE1 MET 25 1HE MET 25 -9.601 5.005 2.762 192 HE2 MET 25 2HE MET 25 -9.409 6.752 2.601 193 HE3 MET 25 3HE MET 25 -9.454 6.011 4.202 194 H GLU 26 H GLU 26 -4.271 7.042 -1.071 195 HA GLU 26 HA GLU 26 -6.593 8.358 -2.099 196 HB2 GLU 26 2HB GLU 26 -4.943 9.562 -0.790 197 HB3 GLU 26 1HB GLU 26 -3.717 9.218 -1.999 198 HG2 GLU 26 2HG GLU 26 -4.949 10.542 -3.628 199 HG3 GLU 26 1HG GLU 26 -6.183 10.888 -2.416 200 H LYS 27 H LYS 27 -3.514 7.225 -3.576 201 HA LYS 27 HA LYS 27 -4.530 8.094 -6.160 202 HB2 LYS 27 2HB LYS 27 -2.163 8.448 -5.457 203 HB3 LYS 27 1HB LYS 27 -1.928 6.710 -5.621 204 HG2 LYS 27 2HG LYS 27 -2.480 6.781 -7.949 205 HG3 LYS 27 1HG LYS 27 -2.949 8.474 -7.832 206 HD2 LYS 27 2HD LYS 27 -0.870 8.459 -8.803 207 HD3 LYS 27 1HD LYS 27 -0.591 8.948 -7.138 208 HE2 LYS 27 2HE LYS 27 1.138 7.385 -7.747 209 HE3 LYS 27 1HE LYS 27 0.054 6.591 -6.613 210 HZ1 LYS 27 1HZ LYS 27 0.715 5.217 -8.516 211 HZ2 LYS 27 2HZ LYS 27 -0.105 6.248 -9.566 212 HZ3 LYS 27 3HZ LYS 27 -0.952 5.366 -8.389 213 H GLU 28 H GLU 28 -3.980 5.032 -4.474 214 HA GLU 28 HA GLU 28 -4.447 3.656 -7.007 215 HB2 GLU 28 2HB GLU 28 -3.422 2.604 -4.374 216 HB3 GLU 28 1HB GLU 28 -3.590 1.664 -5.844 217 HG2 GLU 28 2HG GLU 28 -1.792 4.059 -5.505 218 HG3 GLU 28 1HG GLU 28 -1.278 2.373 -5.445 219 H ASP 29 H ASP 29 -6.233 4.714 -4.476 220 HA ASP 29 HA ASP 29 -8.333 4.371 -3.735 221 HB2 ASP 29 2HB ASP 29 -8.967 4.079 -6.113 222 HB3 ASP 29 1HB ASP 29 -8.546 2.377 -6.027 223 H ALA 30 H ALA 30 -5.989 2.599 -3.004 224 HA ALA 30 HA ALA 30 -7.095 0.117 -2.127 225 HB1 ALA 30 1HB ALA 30 -5.020 -0.148 -0.864 226 HB2 ALA 30 2HB ALA 30 -4.614 1.541 -1.166 227 HB3 ALA 30 3HB ALA 30 -4.679 0.397 -2.507 228 H LYS 31 H LYS 31 -7.165 -0.451 0.199 229 HA LYS 31 HA LYS 31 -8.659 1.636 1.550 230 HB2 LYS 31 2HB LYS 31 -8.356 -1.300 2.146 231 HB3 LYS 31 1HB LYS 31 -9.224 -0.190 3.200 232 HG2 LYS 31 2HG LYS 31 -10.729 0.369 1.353 233 HG3 LYS 31 1HG LYS 31 -9.873 -0.777 0.324 234 HD2 LYS 31 2HD LYS 31 -10.531 -2.610 1.725 235 HD3 LYS 31 1HD LYS 31 -11.238 -1.507 2.907 236 HE2 LYS 31 2HE LYS 31 -12.164 -1.786 0.052 237 HE3 LYS 31 1HE LYS 31 -12.909 -2.593 1.429 238 HZ1 LYS 31 1HZ LYS 31 -12.696 0.354 1.056 239 HZ2 LYS 31 2HZ LYS 31 -13.421 -0.400 2.358 240 HZ3 LYS 31 3HZ LYS 31 -14.092 -0.552 0.825 241 H TYR 32 H TYR 32 -5.846 -0.399 2.139 242 HA TYR 32 HA TYR 32 -4.697 1.716 3.648 243 HB2 TYR 32 2HB TYR 32 -4.328 0.491 5.737 244 HB3 TYR 32 1HB TYR 32 -6.044 0.677 5.436 245 HD1 TYR 32 1HD TYR 32 -3.397 -1.601 6.185 246 HD2 TYR 32 2HD TYR 32 -7.296 -1.385 4.494 247 HE1 TYR 32 1HE TYR 32 -3.680 -4.006 6.546 248 HE2 TYR 32 2HE TYR 32 -7.587 -3.791 4.850 249 HH TYR 32 HH TYR 32 -5.405 -5.650 6.767 250 H GLY 33 H GLY 33 -2.586 1.660 3.557 251 HA2 GLY 33 2HA GLY 33 -1.359 -0.760 2.399 252 HA3 GLY 33 1HA GLY 33 -0.804 0.870 2.017 253 H SER 34 H SER 34 0.870 -1.142 3.027 254 HA SER 34 HA SER 34 1.854 0.249 5.334 255 HB2 SER 34 2HB SER 34 0.241 -1.423 6.300 256 HB3 SER 34 1HB SER 34 1.178 -2.710 5.543 257 HG SER 34 HG SER 34 2.132 -2.659 7.411 258 H CYS 35 H CYS 35 3.929 -1.041 6.047 259 HA CYS 35 HA CYS 35 5.419 -1.658 3.594 260 HB2 CYS 35 2HB CYS 35 6.152 0.321 5.071 261 HB3 CYS 35 1HB CYS 35 6.520 -0.884 6.301 262 H SER 36 H SER 36 6.103 -3.746 3.434 263 HA SER 36 HA SER 36 6.297 -5.245 5.916 264 HB2 SER 36 2HB SER 36 4.078 -5.634 4.718 265 HB3 SER 36 1HB SER 36 5.018 -6.361 3.416 266 HG SER 36 HG SER 36 4.664 -7.160 6.056 267 H HIS 37 H HIS 37 8.330 -5.791 6.025 268 HA HIS 37 HA HIS 37 10.372 -6.575 5.599 269 HB2 HIS 37 2HB HIS 37 9.029 -7.887 3.222 270 HB3 HIS 37 1HB HIS 37 10.694 -8.196 3.694 271 HD1 HIS 37 1HD HIS 37 11.061 -9.716 5.788 272 HD2 HIS 37 2HD HIS 37 7.071 -9.005 4.854 273 HE1 HIS 37 1HE HIS 37 9.732 -11.407 7.104 274 H GLY 38 H GLY 38 9.336 -4.055 4.322 275 HA2 GLY 38 2HA GLY 38 10.793 -2.400 3.453 276 HA3 GLY 38 1HA GLY 38 11.713 -3.676 2.671 277 H ASP 39 H ASP 39 8.455 -4.263 2.169 278 HA ASP 39 HA ASP 39 8.475 -2.649 -0.281 279 HB2 ASP 39 2HB ASP 39 7.516 -5.465 0.097 280 HB3 ASP 39 1HB ASP 39 7.062 -4.512 -1.306 281 H CYS 40 H CYS 40 6.516 -1.838 -0.980 282 HA CYS 40 HA CYS 40 4.703 -1.400 1.225 283 HB2 CYS 40 2HB CYS 40 4.880 -0.088 -1.494 284 HB3 CYS 40 1HB CYS 40 3.697 0.331 -0.259 285 H TYR 41 H TYR 41 3.062 -2.595 1.496 286 HA TYR 41 HA TYR 41 1.794 -3.899 -0.788 287 HB2 TYR 41 2HB TYR 41 2.007 -4.641 2.113 288 HB3 TYR 41 1HB TYR 41 0.691 -5.271 1.131 289 HD1 TYR 41 1HD TYR 41 4.465 -5.083 1.230 290 HD2 TYR 41 2HD TYR 41 0.995 -7.167 -0.136 291 HE1 TYR 41 1HE TYR 41 5.865 -6.899 0.429 292 HE2 TYR 41 2HE TYR 41 2.402 -8.983 -0.945 293 HH TYR 41 HH TYR 41 5.526 -9.408 -0.046 294 H CYS 42 H CYS 42 -0.148 -3.290 -1.337 295 HA CYS 42 HA CYS 42 -1.500 -1.411 0.450 296 HB2 CYS 42 2HB CYS 42 -1.524 -1.488 -2.575 297 HB3 CYS 42 1HB CYS 42 -2.294 -0.267 -1.552 298 H TYR 43 H TYR 43 -3.324 -2.148 1.249 299 HA TYR 43 HA TYR 43 -4.383 -4.594 0.128 300 HB2 TYR 43 2HB TYR 43 -4.883 -3.303 2.798 301 HB3 TYR 43 1HB TYR 43 -5.482 -4.871 2.278 302 HD1 TYR 43 1HD TYR 43 -3.997 -6.786 2.172 303 HD2 TYR 43 2HD TYR 43 -2.556 -2.985 3.388 304 HE1 TYR 43 1HE TYR 43 -2.010 -7.854 3.050 305 HE2 TYR 43 2HE TYR 43 -0.533 -4.014 4.275 306 HH TYR 43 HH TYR 43 0.406 -7.166 3.610 307 H TYR 44 H TYR 44 -6.178 -4.742 -0.723 308 HA TYR 44 HA TYR 44 -8.228 -2.629 -0.615 309 HB2 TYR 44 2HB TYR 44 -7.700 -4.803 -2.679 310 HB3 TYR 44 1HB TYR 44 -9.034 -3.673 -2.740 311 HD1 TYR 44 1HD TYR 44 -8.772 -1.588 -3.811 312 HD2 TYR 44 2HD TYR 44 -5.324 -3.906 -2.904 313 HE1 TYR 44 1HE TYR 44 -7.439 -0.114 -5.178 314 HE2 TYR 44 2HE TYR 44 -3.964 -2.416 -4.283 315 HH TYR 44 HH TYR 44 -5.238 0.537 -5.562 316 H HIS 45 H HIS 45 -10.385 -4.159 -1.318 317 HA HIS 45 HA HIS 45 -10.247 -6.521 0.394 318 HB2 HIS 45 2HB HIS 45 -11.592 -4.625 1.411 319 HB3 HIS 45 1HB HIS 45 -12.680 -4.746 0.036 320 HD1 HIS 45 1HD HIS 45 -11.758 -6.434 3.234 321 HD2 HIS 45 2HD HIS 45 -14.374 -6.985 0.053 322 HE1 HIS 45 1HE HIS 45 -13.376 -8.213 3.973 323 H CYS 46 H CYS 46 -10.466 -8.259 -0.857 324 HA CYS 46 HA CYS 46 -12.038 -8.031 -3.308 325 HB2 CYS 46 2HB CYS 46 -9.524 -9.659 -2.865 326 HB3 CYS 46 1HB CYS 46 -10.426 -9.500 -4.362 Start of MODEL 10 1 H1 ALA 1 H ALA 1 -11.885 -8.646 8.205 2 HA ALA 1 HA ALA 1 -13.105 -8.294 5.911 3 HB1 ALA 1 1HB ALA 1 -12.883 -5.844 6.046 4 HB2 ALA 1 2HB ALA 1 -12.132 -6.519 4.597 5 HB3 ALA 1 3HB ALA 1 -11.128 -6.026 5.957 6 H LYS 2 H LYS 2 -12.139 -9.402 4.270 7 HA LYS 2 HA LYS 2 -9.664 -10.685 4.793 8 HB2 LYS 2 2HB LYS 2 -11.340 -11.901 3.559 9 HB3 LYS 2 1HB LYS 2 -11.490 -10.610 2.383 10 HG2 LYS 2 2HG LYS 2 -10.315 -12.535 1.455 11 HG3 LYS 2 1HG LYS 2 -9.269 -11.119 1.515 12 HD2 LYS 2 2HD LYS 2 -8.251 -11.986 3.573 13 HD3 LYS 2 1HD LYS 2 -9.274 -13.422 3.465 14 HE2 LYS 2 2HE LYS 2 -7.033 -13.860 2.587 15 HE3 LYS 2 1HE LYS 2 -8.251 -13.988 1.325 16 HZ1 LYS 2 1HZ LYS 2 -6.258 -12.767 0.608 17 HZ2 LYS 2 2HZ LYS 2 -6.534 -11.576 1.756 18 HZ3 LYS 2 3HZ LYS 2 -7.632 -11.832 0.500 19 H HIS 3 H HIS 3 -7.872 -9.469 4.722 20 HA HIS 3 HA HIS 3 -7.734 -7.295 2.886 21 HB2 HIS 3 2HB HIS 3 -5.359 -6.999 3.756 22 HB3 HIS 3 1HB HIS 3 -6.656 -6.768 4.908 23 HD1 HIS 3 1HD HIS 3 -3.871 -9.233 4.064 24 HD2 HIS 3 2HD HIS 3 -6.590 -8.374 7.086 25 HE1 HIS 3 1HE HIS 3 -3.146 -10.590 6.045 26 H CYS 4 H CYS 4 -6.910 -7.184 1.035 27 HA CYS 4 HA CYS 4 -5.430 -9.485 -0.001 28 HB2 CYS 4 2HB CYS 4 -7.394 -7.649 -1.391 29 HB3 CYS 4 1HB CYS 4 -6.566 -9.005 -2.147 30 H GLY 5 H GLY 5 -3.414 -8.910 -0.604 31 HA2 GLY 5 2HA GLY 5 -2.883 -6.027 -0.569 32 HA3 GLY 5 1HA GLY 5 -1.725 -7.266 -0.138 33 H LYS 6 H LYS 6 -2.299 -5.038 -2.262 34 HA LYS 6 HA LYS 6 -1.645 -6.340 -4.728 35 HB2 LYS 6 2HB LYS 6 -2.792 -4.255 -4.815 36 HB3 LYS 6 1HB LYS 6 -1.554 -3.482 -3.810 37 HG2 LYS 6 2HG LYS 6 0.065 -3.965 -5.684 38 HG3 LYS 6 1HG LYS 6 -1.335 -4.392 -6.665 39 HD2 LYS 6 2HD LYS 6 -2.231 -2.177 -6.456 40 HD3 LYS 6 1HD LYS 6 -0.988 -1.737 -5.281 41 HE2 LYS 6 2HE LYS 6 -0.509 -2.474 -8.167 42 HE3 LYS 6 1HE LYS 6 -0.474 -0.844 -7.504 43 HZ1 LYS 6 1HZ LYS 6 1.423 -3.046 -6.744 44 HZ2 LYS 6 2HZ LYS 6 1.446 -1.471 -6.142 45 HZ3 LYS 6 3HZ LYS 6 1.740 -1.748 -7.756 46 H HIS 7 H HIS 7 0.308 -6.823 -5.402 47 HA HIS 7 HA HIS 7 2.585 -6.475 -3.726 48 HB2 HIS 7 2HB HIS 7 2.163 -7.713 -6.435 49 HB3 HIS 7 1HB HIS 7 3.702 -7.654 -5.601 50 HD1 HIS 7 1HD HIS 7 0.504 -9.540 -5.753 51 HD2 HIS 7 2HD HIS 7 3.881 -9.329 -3.342 52 HE1 HIS 7 1HE HIS 7 0.503 -11.655 -4.383 53 H SER 8 H SER 8 4.412 -5.331 -4.294 54 HA SER 8 HA SER 8 4.400 -3.737 -6.707 55 HB2 SER 8 2HB SER 8 5.006 -2.629 -3.941 56 HB3 SER 8 1HB SER 8 5.165 -1.757 -5.467 57 HG SER 8 HG SER 8 3.099 -1.828 -3.940 58 H LYS 9 H LYS 9 6.133 -4.409 -7.695 59 HA LYS 9 HA LYS 9 8.139 -5.947 -6.398 60 HB2 LYS 9 2HB LYS 9 7.310 -6.380 -8.677 61 HB3 LYS 9 1HB LYS 9 8.022 -4.870 -9.212 62 HG2 LYS 9 2HG LYS 9 10.237 -5.726 -8.782 63 HG3 LYS 9 1HG LYS 9 9.558 -7.218 -8.126 64 HD2 LYS 9 2HD LYS 9 8.544 -7.731 -10.279 65 HD3 LYS 9 1HD LYS 9 9.155 -6.220 -10.947 66 HE2 LYS 9 2HE LYS 9 10.830 -8.499 -9.905 67 HE3 LYS 9 1HE LYS 9 10.529 -8.135 -11.602 68 HZ1 LYS 9 1HZ LYS 9 11.629 -6.008 -11.300 69 HZ2 LYS 9 2HZ LYS 9 12.650 -7.276 -10.892 70 HZ3 LYS 9 3HZ LYS 9 11.934 -6.363 -9.679 71 H SER 10 H SER 10 7.935 -2.634 -7.514 72 HA SER 10 HA SER 10 10.121 -1.876 -5.867 73 HB2 SER 10 2HB SER 10 11.395 -0.808 -7.821 74 HB3 SER 10 1HB SER 10 11.507 -2.565 -7.707 75 HG SER 10 HG SER 10 9.518 -1.318 -9.259 76 H TRP 11 H TRP 11 8.852 -0.407 -4.876 77 HA TRP 11 HA TRP 11 7.303 1.380 -6.608 78 HB2 TRP 11 2HB TRP 11 5.993 0.066 -5.024 79 HB3 TRP 11 1HB TRP 11 6.891 0.775 -3.687 80 HD1 TRP 11 HD TRP 11 5.813 2.858 -2.637 81 HE1 TRP 11 1HE TRP 11 3.973 4.533 -3.356 82 HE3 TRP 11 3HE TRP 11 5.024 1.224 -7.413 83 HZ2 TRP 11 2HZ TRP 11 2.441 5.090 -5.629 84 HZ3 TRP 11 3HZ TRP 11 3.365 2.397 -8.794 85 HH2 TRP 11 HH TRP 11 2.107 4.294 -7.905 86 H ASN 12 H ASN 12 9.486 1.508 -3.776 87 HA ASN 12 HA ASN 12 10.197 4.204 -4.490 88 HB2 ASN 12 2HB ASN 12 8.027 4.468 -3.206 89 HB3 ASN 12 1HB ASN 12 8.802 3.708 -1.831 90 HD21 ASN 12 1HD2 ASN 12 7.579 6.349 -2.174 91 HD22 ASN 12 2HD2 ASN 12 8.765 7.513 -1.726 92 H GLY 13 H GLY 13 12.125 4.767 -3.587 93 HA2 GLY 13 2HA GLY 13 13.872 2.717 -2.797 94 HA3 GLY 13 1HA GLY 13 14.207 4.441 -2.704 95 H LYS 14 H LYS 14 11.886 4.925 -0.916 96 HA LYS 14 HA LYS 14 12.830 3.533 1.478 97 HB2 LYS 14 2HB LYS 14 13.450 5.975 1.421 98 HB3 LYS 14 1HB LYS 14 11.719 6.319 1.329 99 HG2 LYS 14 2HG LYS 14 12.393 6.629 3.541 100 HG3 LYS 14 1HG LYS 14 11.406 5.169 3.482 101 HD2 LYS 14 2HD LYS 14 13.587 3.866 3.376 102 HD3 LYS 14 1HD LYS 14 14.400 5.382 3.735 103 HE2 LYS 14 2HE LYS 14 14.122 4.182 5.800 104 HE3 LYS 14 1HE LYS 14 13.040 5.574 5.799 105 HZ1 LYS 14 1HZ LYS 14 11.954 3.606 6.645 106 HZ2 LYS 14 2HZ LYS 14 12.257 2.756 5.248 107 HZ3 LYS 14 3HZ LYS 14 11.185 4.050 5.221 108 H CYS 15 H CYS 15 11.240 2.612 2.614 109 HA CYS 15 HA CYS 15 8.513 2.958 1.650 110 HB2 CYS 15 2HB CYS 15 9.477 0.683 1.665 111 HB3 CYS 15 1HB CYS 15 9.704 0.814 3.404 112 H PHE 16 H PHE 16 7.010 3.877 2.898 113 HA PHE 16 HA PHE 16 7.363 4.039 5.796 114 HB2 PHE 16 2HB PHE 16 6.592 6.248 3.889 115 HB3 PHE 16 1HB PHE 16 6.109 6.292 5.572 116 HD1 PHE 16 1HD PHE 16 8.748 6.956 3.190 117 HD2 PHE 16 2HD PHE 16 7.893 6.375 7.325 118 HE1 PHE 16 1HE PHE 16 10.833 8.090 3.798 119 HE2 PHE 16 2HE PHE 16 9.987 7.501 7.909 120 HZ PHE 16 HZ PHE 16 11.453 8.360 6.152 121 H HIS 17 H HIS 17 5.556 3.354 6.839 122 HA HIS 17 HA HIS 17 3.488 2.181 5.294 123 HB2 HIS 17 2HB HIS 17 2.463 1.457 7.374 124 HB3 HIS 17 1HB HIS 17 4.197 1.262 7.530 125 HD1 HIS 17 1HD HIS 17 5.356 2.660 9.429 126 HD2 HIS 17 2HD HIS 17 1.290 3.405 8.998 127 HE1 HIS 17 1HE HIS 17 4.672 4.023 11.442 128 H LYS 18 H LYS 18 3.737 5.157 7.110 129 HA LYS 18 HA LYS 18 1.031 5.933 7.023 130 HB2 LYS 18 2HB LYS 18 2.723 7.008 8.477 131 HB3 LYS 18 1HB LYS 18 3.491 7.696 7.054 132 HG2 LYS 18 2HG LYS 18 1.344 8.882 6.569 133 HG3 LYS 18 1HG LYS 18 0.754 8.323 8.133 134 HD2 LYS 18 2HD LYS 18 2.622 9.480 9.236 135 HD3 LYS 18 1HD LYS 18 3.188 10.042 7.661 136 HE2 LYS 18 2HE LYS 18 0.967 11.152 7.351 137 HE3 LYS 18 1HE LYS 18 0.591 10.731 9.019 138 HZ1 LYS 18 1HZ LYS 18 1.441 12.980 8.871 139 HZ2 LYS 18 2HZ LYS 18 2.828 12.446 8.107 140 HZ3 LYS 18 3HZ LYS 18 2.558 12.028 9.711 141 H LYS 19 H LYS 19 3.765 6.778 4.946 142 HA LYS 19 HA LYS 19 2.301 8.365 3.136 143 HB2 LYS 19 2HB LYS 19 4.919 6.900 2.756 144 HB3 LYS 19 1HB LYS 19 4.277 8.067 1.620 145 HG2 LYS 19 2HG LYS 19 5.067 8.640 4.477 146 HG3 LYS 19 1HG LYS 19 6.000 9.060 3.041 147 HD2 LYS 19 2HD LYS 19 4.126 10.498 2.284 148 HD3 LYS 19 1HD LYS 19 3.254 10.103 3.762 149 HE2 LYS 19 2HE LYS 19 4.332 12.270 3.964 150 HE3 LYS 19 1HE LYS 19 5.054 11.119 5.085 151 HZ1 LYS 19 1HZ LYS 19 6.207 11.914 2.459 152 HZ2 LYS 19 2HZ LYS 19 6.911 10.853 3.563 153 HZ3 LYS 19 3HZ LYS 19 6.727 12.461 3.966 154 H CYS 20 H CYS 20 3.141 4.951 3.157 155 HA CYS 20 HA CYS 20 2.154 4.261 0.642 156 HB2 CYS 20 2HB CYS 20 3.553 2.785 2.049 157 HB3 CYS 20 1HB CYS 20 2.209 2.601 3.170 158 H ASN 21 H ASN 21 0.585 4.154 3.839 159 HA ASN 21 HA ASN 21 -1.926 3.266 3.095 160 HB2 ASN 21 2HB ASN 21 -1.281 3.404 5.421 161 HB3 ASN 21 1HB ASN 21 -1.117 5.151 5.316 162 HD21 ASN 21 1HD2 ASN 21 -2.961 6.435 5.438 163 HD22 ASN 21 2HD2 ASN 21 -4.494 5.822 5.858 164 H HIS 22 H HIS 22 -0.777 6.604 3.377 165 HA HIS 22 HA HIS 22 -3.281 7.665 2.586 166 HB2 HIS 22 2HB HIS 22 -0.596 8.990 2.911 167 HB3 HIS 22 1HB HIS 22 -2.039 9.860 2.400 168 HD1 HIS 22 1HD HIS 22 -3.783 10.420 4.214 169 HD2 HIS 22 2HD HIS 22 -0.629 8.090 5.559 170 HE1 HIS 22 1HE HIS 22 -3.998 10.350 6.718 171 H TRP 23 H TRP 23 -0.498 6.664 0.777 172 HA TRP 23 HA TRP 23 -1.290 8.017 -1.615 173 HB2 TRP 23 2HB TRP 23 1.044 7.053 -1.080 174 HB3 TRP 23 1HB TRP 23 0.363 5.479 -1.462 175 HD1 TRP 23 HD TRP 23 -1.213 6.126 -4.118 176 HE1 TRP 23 1HE TRP 23 0.050 6.793 -6.261 177 HE3 TRP 23 3HE TRP 23 3.196 7.654 -2.040 178 HZ2 TRP 23 2HZ TRP 23 2.563 7.811 -6.980 179 HZ3 TRP 23 3HZ TRP 23 4.982 8.449 -3.536 180 HH2 TRP 23 HH TRP 23 4.661 8.521 -5.956 181 H CYS 24 H CYS 24 -1.418 4.608 -0.579 182 HA CYS 24 HA CYS 24 -2.849 3.607 -2.724 183 HB2 CYS 24 2HB CYS 24 -2.702 2.633 0.121 184 HB3 CYS 24 1HB CYS 24 -3.393 1.693 -1.188 185 H MET 25 H MET 25 -4.108 4.862 0.354 186 HA MET 25 HA MET 25 -6.794 4.097 -0.138 187 HB2 MET 25 2HB MET 25 -5.949 4.505 2.115 188 HB3 MET 25 1HB MET 25 -5.685 6.196 1.731 189 HG2 MET 25 2HG MET 25 -8.099 6.504 1.437 190 HG3 MET 25 1HG MET 25 -8.357 4.805 1.828 191 HE1 MET 25 1HE MET 25 -7.265 4.656 5.598 192 HE2 MET 25 2HE MET 25 -6.226 4.349 4.212 193 HE3 MET 25 3HE MET 25 -7.882 3.741 4.222 194 H GLU 26 H GLU 26 -5.011 7.087 -0.706 195 HA GLU 26 HA GLU 26 -7.349 8.576 -1.416 196 HB2 GLU 26 2HB GLU 26 -5.384 9.582 -0.358 197 HB3 GLU 26 1HB GLU 26 -4.428 9.197 -1.776 198 HG2 GLU 26 2HG GLU 26 -5.976 10.655 -3.095 199 HG3 GLU 26 1HG GLU 26 -6.690 11.156 -1.560 200 H LYS 27 H LYS 27 -4.906 6.757 -3.145 201 HA LYS 27 HA LYS 27 -5.793 7.893 -5.655 202 HB2 LYS 27 2HB LYS 27 -3.383 7.626 -5.262 203 HB3 LYS 27 1HB LYS 27 -3.599 5.888 -5.140 204 HG2 LYS 27 2HG LYS 27 -2.722 6.440 -7.316 205 HG3 LYS 27 1HG LYS 27 -4.373 5.849 -7.488 206 HD2 LYS 27 2HD LYS 27 -5.175 8.177 -7.649 207 HD3 LYS 27 1HD LYS 27 -3.513 8.748 -7.506 208 HE2 LYS 27 2HE LYS 27 -4.635 7.034 -9.741 209 HE3 LYS 27 1HE LYS 27 -4.238 8.747 -9.836 210 HZ1 LYS 27 1HZ LYS 27 -1.919 8.157 -9.396 211 HZ2 LYS 27 2HZ LYS 27 -2.505 7.411 -10.792 212 HZ3 LYS 27 3HZ LYS 27 -2.329 6.519 -9.394 213 H GLU 28 H GLU 28 -5.599 4.575 -4.249 214 HA GLU 28 HA GLU 28 -7.354 3.784 -6.472 215 HB2 GLU 28 2HB GLU 28 -5.169 2.225 -5.127 216 HB3 GLU 28 1HB GLU 28 -6.345 1.497 -6.210 217 HG2 GLU 28 2HG GLU 28 -5.610 2.963 -8.011 218 HG3 GLU 28 1HG GLU 28 -4.456 3.722 -6.922 219 H ASP 29 H ASP 29 -7.918 4.623 -3.620 220 HA ASP 29 HA ASP 29 -9.483 4.207 -2.039 221 HB2 ASP 29 2HB ASP 29 -10.579 2.386 -4.177 222 HB3 ASP 29 1HB ASP 29 -11.359 2.549 -2.613 223 H ALA 30 H ALA 30 -7.048 2.671 -1.954 224 HA ALA 30 HA ALA 30 -7.670 0.062 -1.031 225 HB1 ALA 30 1HB ALA 30 -5.437 0.042 -0.054 226 HB2 ALA 30 2HB ALA 30 -5.310 1.784 -0.305 227 HB3 ALA 30 3HB ALA 30 -5.396 0.696 -1.694 228 H LYS 31 H LYS 31 -7.763 -0.690 1.092 229 HA LYS 31 HA LYS 31 -9.174 1.132 2.798 230 HB2 LYS 31 2HB LYS 31 -8.487 -1.788 3.059 231 HB3 LYS 31 1HB LYS 31 -9.333 -0.889 4.310 232 HG2 LYS 31 2HG LYS 31 -11.141 -0.368 2.796 233 HG3 LYS 31 1HG LYS 31 -10.276 -1.135 1.468 234 HD2 LYS 31 2HD LYS 31 -10.526 -3.276 2.430 235 HD3 LYS 31 1HD LYS 31 -11.104 -2.599 3.954 236 HE2 LYS 31 2HE LYS 31 -12.951 -3.523 2.590 237 HE3 LYS 31 1HE LYS 31 -13.120 -1.797 2.877 238 HZ1 LYS 31 1HZ LYS 31 -12.373 -1.351 0.653 239 HZ2 LYS 31 2HZ LYS 31 -13.644 -2.427 0.601 240 HZ3 LYS 31 3HZ LYS 31 -12.085 -2.981 0.342 241 H TYR 32 H TYR 32 -6.062 -0.288 2.582 242 HA TYR 32 HA TYR 32 -4.930 1.784 4.008 243 HB2 TYR 32 2HB TYR 32 -3.816 0.402 5.832 244 HB3 TYR 32 1HB TYR 32 -5.511 0.762 6.074 245 HD1 TYR 32 1HD TYR 32 -7.154 -1.008 6.117 246 HD2 TYR 32 2HD TYR 32 -3.059 -1.895 5.389 247 HE1 TYR 32 1HE TYR 32 -7.590 -3.364 6.599 248 HE2 TYR 32 2HE TYR 32 -3.487 -4.261 5.852 249 HH TYR 32 HH TYR 32 -5.052 -5.659 6.984 250 H GLY 33 H GLY 33 -2.546 1.404 4.262 251 HA2 GLY 33 2HA GLY 33 -1.562 -0.452 2.250 252 HA3 GLY 33 1HA GLY 33 -1.118 1.259 2.169 253 H SER 34 H SER 34 0.442 -1.243 2.803 254 HA SER 34 HA SER 34 1.682 -0.129 5.158 255 HB2 SER 34 2HB SER 34 0.065 -1.866 5.986 256 HB3 SER 34 1HB SER 34 0.912 -3.068 5.018 257 HG SER 34 HG SER 34 1.469 -2.239 7.455 258 H CYS 35 H CYS 35 3.635 -1.833 5.556 259 HA CYS 35 HA CYS 35 5.059 -1.632 3.001 260 HB2 CYS 35 2HB CYS 35 5.834 -0.380 5.145 261 HB3 CYS 35 1HB CYS 35 6.323 -1.989 5.683 262 H SER 36 H SER 36 5.722 -3.459 2.063 263 HA SER 36 HA SER 36 6.163 -5.798 3.686 264 HB2 SER 36 2HB SER 36 3.778 -5.936 2.913 265 HB3 SER 36 1HB SER 36 4.326 -5.744 1.254 266 HG SER 36 HG SER 36 5.025 -7.895 2.990 267 H HIS 37 H HIS 37 8.006 -6.675 2.994 268 HA HIS 37 HA HIS 37 9.856 -7.147 1.773 269 HB2 HIS 37 2HB HIS 37 8.165 -6.295 -0.602 270 HB3 HIS 37 1HB HIS 37 9.735 -7.076 -0.724 271 HD1 HIS 37 1HD HIS 37 6.132 -7.824 0.319 272 HD2 HIS 37 2HD HIS 37 9.692 -9.801 -0.535 273 HE1 HIS 37 1HE HIS 37 5.546 -10.248 0.137 274 H GLY 38 H GLY 38 9.018 -4.304 2.680 275 HA2 GLY 38 2HA GLY 38 10.268 -2.372 2.857 276 HA3 GLY 38 1HA GLY 38 11.358 -2.988 1.619 277 H ASP 39 H ASP 39 8.043 -3.141 0.852 278 HA ASP 39 HA ASP 39 8.199 -0.634 -0.646 279 HB2 ASP 39 2HB ASP 39 7.471 -3.340 -1.601 280 HB3 ASP 39 1HB ASP 39 6.834 -1.923 -2.432 281 H CYS 40 H CYS 40 6.026 -0.117 -1.562 282 HA CYS 40 HA CYS 40 4.154 -0.093 0.632 283 HB2 CYS 40 2HB CYS 40 4.654 1.992 -0.501 284 HB3 CYS 40 1HB CYS 40 4.179 1.297 -2.044 285 H TYR 41 H TYR 41 2.695 -1.593 0.789 286 HA TYR 41 HA TYR 41 1.624 -2.801 -1.639 287 HB2 TYR 41 2HB TYR 41 2.149 -3.970 1.092 288 HB3 TYR 41 1HB TYR 41 0.928 -4.676 0.043 289 HD1 TYR 41 1HD TYR 41 1.852 -6.758 -0.533 290 HD2 TYR 41 2HD TYR 41 4.256 -3.281 -0.915 291 HE1 TYR 41 1HE TYR 41 3.556 -8.070 -1.701 292 HE2 TYR 41 2HE TYR 41 5.967 -4.581 -2.086 293 HH TYR 41 HH TYR 41 6.702 -6.857 -2.339 294 H CYS 42 H CYS 42 -0.308 -2.225 -2.086 295 HA CYS 42 HA CYS 42 -1.916 -0.787 -0.161 296 HB2 CYS 42 2HB CYS 42 -2.538 -1.504 -3.035 297 HB3 CYS 42 1HB CYS 42 -3.382 -0.323 -2.050 298 H TYR 43 H TYR 43 -3.526 -1.723 0.990 299 HA TYR 43 HA TYR 43 -4.224 -4.442 0.248 300 HB2 TYR 43 2HB TYR 43 -4.379 -3.052 2.923 301 HB3 TYR 43 1HB TYR 43 -5.030 -4.659 2.613 302 HD1 TYR 43 1HD TYR 43 -1.925 -2.672 2.760 303 HD2 TYR 43 2HD TYR 43 -3.591 -6.569 2.522 304 HE1 TYR 43 1HE TYR 43 0.273 -3.620 3.177 305 HE2 TYR 43 2HE TYR 43 -1.378 -7.540 2.955 306 HH TYR 43 HH TYR 43 1.015 -6.880 2.703 307 H TYR 44 H TYR 44 -5.979 -4.805 -0.596 308 HA TYR 44 HA TYR 44 -8.225 -2.934 -0.358 309 HB2 TYR 44 2HB TYR 44 -7.635 -4.981 -2.522 310 HB3 TYR 44 1HB TYR 44 -8.954 -3.818 -2.523 311 HD1 TYR 44 1HD TYR 44 -5.579 -4.449 -3.501 312 HD2 TYR 44 2HD TYR 44 -8.315 -1.338 -2.579 313 HE1 TYR 44 1HE TYR 44 -4.134 -2.832 -4.663 314 HE2 TYR 44 2HE TYR 44 -6.890 0.272 -3.740 315 HH TYR 44 HH TYR 44 -4.463 -0.450 -5.819 316 H HIS 45 H HIS 45 -10.258 -4.468 -1.020 317 HA HIS 45 HA HIS 45 -10.094 -6.845 0.686 318 HB2 HIS 45 2HB HIS 45 -11.462 -5.056 1.728 319 HB3 HIS 45 1HB HIS 45 -12.460 -4.988 0.284 320 HD1 HIS 45 1HD HIS 45 -14.679 -6.041 0.865 321 HD2 HIS 45 2HD HIS 45 -11.463 -8.024 2.563 322 HE1 HIS 45 1HE HIS 45 -15.650 -7.984 2.116 323 H CYS 46 H CYS 46 -10.812 -8.662 -0.272 324 HA CYS 46 HA CYS 46 -11.413 -8.485 -3.048 325 HB2 CYS 46 2HB CYS 46 -11.124 -10.846 -1.181 326 HB3 CYS 46 1HB CYS 46 -11.445 -11.005 -2.906 Start of MODEL 11 1 H1 ALA 1 H ALA 1 -11.439 -8.983 8.851 2 HA ALA 1 HA ALA 1 -13.153 -9.094 6.708 3 HB1 ALA 1 1HB ALA 1 -12.446 -7.000 7.755 4 HB2 ALA 1 2HB ALA 1 -12.246 -6.950 5.998 5 HB3 ALA 1 3HB ALA 1 -10.843 -7.192 7.035 6 H LYS 2 H LYS 2 -12.980 -9.285 4.537 7 HA LYS 2 HA LYS 2 -10.924 -10.943 3.622 8 HB2 LYS 2 2HB LYS 2 -12.098 -10.738 1.392 9 HB3 LYS 2 1HB LYS 2 -13.054 -11.357 2.730 10 HG2 LYS 2 2HG LYS 2 -14.167 -9.190 2.963 11 HG3 LYS 2 1HG LYS 2 -13.144 -8.519 1.697 12 HD2 LYS 2 2HD LYS 2 -15.356 -9.092 0.841 13 HD3 LYS 2 1HD LYS 2 -14.106 -10.064 0.078 14 HE2 LYS 2 2HE LYS 2 -15.978 -11.488 0.581 15 HE3 LYS 2 1HE LYS 2 -14.669 -11.917 1.665 16 HZ1 LYS 2 1HZ LYS 2 -16.725 -11.822 2.849 17 HZ2 LYS 2 2HZ LYS 2 -17.042 -10.271 2.309 18 HZ3 LYS 2 3HZ LYS 2 -15.780 -10.536 3.391 19 H HIS 3 H HIS 3 -8.986 -10.068 3.547 20 HA HIS 3 HA HIS 3 -8.696 -7.555 2.119 21 HB2 HIS 3 2HB HIS 3 -6.836 -8.888 4.085 22 HB3 HIS 3 1HB HIS 3 -6.392 -7.489 3.114 23 HD1 HIS 3 1HD HIS 3 -7.104 -7.923 6.426 24 HD2 HIS 3 2HD HIS 3 -8.934 -5.625 3.488 25 HE1 HIS 3 1HE HIS 3 -8.310 -6.077 7.636 26 H CYS 4 H CYS 4 -7.737 -7.383 0.329 27 HA CYS 4 HA CYS 4 -6.316 -9.676 -0.785 28 HB2 CYS 4 2HB CYS 4 -7.976 -7.529 -2.164 29 HB3 CYS 4 1HB CYS 4 -7.102 -8.804 -3.001 30 H GLY 5 H GLY 5 -4.262 -9.160 -0.317 31 HA2 GLY 5 2HA GLY 5 -3.334 -6.430 -0.514 32 HA3 GLY 5 1HA GLY 5 -2.416 -7.821 0.044 33 H LYS 6 H LYS 6 -2.583 -5.612 -2.265 34 HA LYS 6 HA LYS 6 -1.915 -7.227 -4.546 35 HB2 LYS 6 2HB LYS 6 -3.018 -5.061 -4.822 36 HB3 LYS 6 1HB LYS 6 -1.640 -4.258 -4.064 37 HG2 LYS 6 2HG LYS 6 -0.222 -4.969 -5.922 38 HG3 LYS 6 1HG LYS 6 -1.600 -5.784 -6.656 39 HD2 LYS 6 2HD LYS 6 -1.244 -3.642 -7.735 40 HD3 LYS 6 1HD LYS 6 -2.757 -3.615 -6.834 41 HE2 LYS 6 2HE LYS 6 -1.680 -2.390 -5.024 42 HE3 LYS 6 1HE LYS 6 -0.132 -2.462 -5.860 43 HZ1 LYS 6 1HZ LYS 6 -1.123 -1.166 -7.657 44 HZ2 LYS 6 2HZ LYS 6 -1.203 -0.326 -6.229 45 HZ3 LYS 6 3HZ LYS 6 -2.579 -1.094 -6.833 46 H HIS 7 H HIS 7 0.080 -7.741 -5.198 47 HA HIS 7 HA HIS 7 2.132 -7.543 -3.209 48 HB2 HIS 7 2HB HIS 7 1.592 -9.601 -4.654 49 HB3 HIS 7 1HB HIS 7 2.401 -8.748 -5.961 50 HD1 HIS 7 1HD HIS 7 3.050 -11.046 -3.252 51 HD2 HIS 7 2HD HIS 7 5.183 -8.083 -5.236 52 HE1 HIS 7 1HE HIS 7 5.487 -11.453 -2.708 53 H SER 8 H SER 8 3.651 -6.073 -3.163 54 HA SER 8 HA SER 8 3.742 -3.836 -4.770 55 HB2 SER 8 2HB SER 8 4.619 -3.782 -2.535 56 HB3 SER 8 1HB SER 8 5.803 -5.027 -2.924 57 HG SER 8 HG SER 8 7.082 -3.469 -3.394 58 H LYS 9 H LYS 9 4.811 -3.274 -6.487 59 HA LYS 9 HA LYS 9 6.433 -5.212 -7.972 60 HB2 LYS 9 2HB LYS 9 5.198 -2.555 -8.702 61 HB3 LYS 9 1HB LYS 9 6.180 -3.529 -9.783 62 HG2 LYS 9 2HG LYS 9 4.539 -5.196 -9.942 63 HG3 LYS 9 1HG LYS 9 3.658 -4.576 -8.544 64 HD2 LYS 9 2HD LYS 9 2.556 -4.010 -10.696 65 HD3 LYS 9 1HD LYS 9 3.026 -2.585 -9.776 66 HE2 LYS 9 2HE LYS 9 5.044 -2.384 -11.180 67 HE3 LYS 9 1HE LYS 9 4.503 -3.765 -12.130 68 HZ1 LYS 9 1HZ LYS 9 3.930 -1.684 -13.177 69 HZ2 LYS 9 2HZ LYS 9 3.088 -1.180 -11.822 70 HZ3 LYS 9 3HZ LYS 9 2.513 -2.483 -12.723 71 H SER 10 H SER 10 6.799 -2.971 -5.676 72 HA SER 10 HA SER 10 8.367 -1.583 -4.871 73 HB2 SER 10 2HB SER 10 10.214 -2.745 -6.991 74 HB3 SER 10 1HB SER 10 10.703 -1.920 -5.514 75 HG SER 10 HG SER 10 9.432 -3.757 -4.438 76 H TRP 11 H TRP 11 10.250 0.084 -5.974 77 HA TRP 11 HA TRP 11 10.604 1.964 -7.117 78 HB2 TRP 11 2HB TRP 11 9.079 0.556 -9.304 79 HB3 TRP 11 1HB TRP 11 10.198 1.907 -9.527 80 HD1 TRP 11 HD TRP 11 10.081 -1.758 -9.641 81 HE1 TRP 11 1HE TRP 11 12.439 -2.782 -9.634 82 HE3 TRP 11 3HE TRP 11 12.737 2.371 -8.289 83 HZ2 TRP 11 2HZ TRP 11 15.089 -1.942 -9.114 84 HZ3 TRP 11 3HZ TRP 11 15.189 2.181 -8.053 85 HH2 TRP 11 HH TRP 11 16.328 0.069 -8.458 86 H ASN 12 H ASN 12 8.258 1.777 -5.524 87 HA ASN 12 HA ASN 12 6.369 3.660 -6.795 88 HB2 ASN 12 2HB ASN 12 5.462 1.497 -5.870 89 HB3 ASN 12 1HB ASN 12 6.070 1.957 -4.290 90 HD21 ASN 12 1HD2 ASN 12 4.029 1.859 -3.381 91 HD22 ASN 12 2HD2 ASN 12 2.795 3.015 -3.697 92 H GLY 13 H GLY 13 9.023 4.315 -5.788 93 HA2 GLY 13 2HA GLY 13 9.865 6.175 -4.684 94 HA3 GLY 13 1HA GLY 13 8.317 6.355 -3.852 95 H LYS 14 H LYS 14 9.889 6.615 -1.978 96 HA LYS 14 HA LYS 14 10.893 4.066 -1.093 97 HB2 LYS 14 2HB LYS 14 12.238 6.121 -0.631 98 HB3 LYS 14 1HB LYS 14 10.902 6.698 0.372 99 HG2 LYS 14 2HG LYS 14 12.755 5.741 1.689 100 HG3 LYS 14 1HG LYS 14 11.215 4.926 1.949 101 HD2 LYS 14 2HD LYS 14 11.919 3.142 0.398 102 HD3 LYS 14 1HD LYS 14 13.469 3.948 0.174 103 HE2 LYS 14 2HE LYS 14 12.385 2.920 2.795 104 HE3 LYS 14 1HE LYS 14 13.536 2.060 1.783 105 HZ1 LYS 14 1HZ LYS 14 15.128 3.856 2.143 106 HZ2 LYS 14 2HZ LYS 14 14.600 3.232 3.610 107 HZ3 LYS 14 3HZ LYS 14 14.019 4.703 3.081 108 H CYS 15 H CYS 15 9.942 2.831 0.305 109 HA CYS 15 HA CYS 15 7.212 3.449 0.912 110 HB2 CYS 15 2HB CYS 15 7.798 1.245 0.040 111 HB3 CYS 15 1HB CYS 15 8.809 0.956 1.451 112 H PHE 16 H PHE 16 6.617 4.315 2.665 113 HA PHE 16 HA PHE 16 8.016 3.785 5.161 114 HB2 PHE 16 2HB PHE 16 6.695 6.315 4.157 115 HB3 PHE 16 1HB PHE 16 7.091 6.085 5.859 116 HD1 PHE 16 1HD PHE 16 9.574 5.649 6.393 117 HD2 PHE 16 2HD PHE 16 8.237 7.243 2.670 118 HE1 PHE 16 1HE PHE 16 11.807 6.565 5.975 119 HE2 PHE 16 2HE PHE 16 10.457 8.156 2.260 120 HZ PHE 16 HZ PHE 16 12.255 7.824 3.903 121 H HIS 17 H HIS 17 6.519 3.522 6.924 122 HA HIS 17 HA HIS 17 4.461 1.801 6.133 123 HB2 HIS 17 2HB HIS 17 5.070 2.896 8.871 124 HB3 HIS 17 1HB HIS 17 3.839 1.677 8.566 125 HD1 HIS 17 1HD HIS 17 4.639 -0.749 8.340 126 HD2 HIS 17 2HD HIS 17 7.752 2.017 8.300 127 HE1 HIS 17 1HE HIS 17 6.762 -2.088 8.407 128 H LYS 18 H LYS 18 3.731 4.617 8.218 129 HA LYS 18 HA LYS 18 1.009 4.337 7.364 130 HB2 LYS 18 2HB LYS 18 0.400 6.041 8.916 131 HB3 LYS 18 1HB LYS 18 1.600 5.029 9.697 132 HG2 LYS 18 2HG LYS 18 3.304 6.712 9.257 133 HG3 LYS 18 1HG LYS 18 2.112 7.701 8.434 134 HD2 LYS 18 2HD LYS 18 2.365 8.559 10.648 135 HD3 LYS 18 1HD LYS 18 0.791 7.792 10.532 136 HE2 LYS 18 2HE LYS 18 1.634 5.811 11.658 137 HE3 LYS 18 1HE LYS 18 3.250 6.512 11.736 138 HZ1 LYS 18 1HZ LYS 18 0.831 7.612 13.063 139 HZ2 LYS 18 2HZ LYS 18 2.385 8.254 13.161 140 HZ3 LYS 18 3HZ LYS 18 2.064 6.751 13.829 141 H LYS 19 H LYS 19 3.699 6.099 6.321 142 HA LYS 19 HA LYS 19 2.227 8.152 5.024 143 HB2 LYS 19 2HB LYS 19 5.064 7.238 4.653 144 HB3 LYS 19 1HB LYS 19 4.367 8.586 3.763 145 HG2 LYS 19 2HG LYS 19 3.928 9.725 5.900 146 HG3 LYS 19 1HG LYS 19 4.709 8.397 6.755 147 HD2 LYS 19 2HD LYS 19 6.786 8.845 5.534 148 HD3 LYS 19 1HD LYS 19 5.999 10.176 4.687 149 HE2 LYS 19 2HE LYS 19 7.322 11.064 6.506 150 HE3 LYS 19 1HE LYS 19 5.616 11.286 6.862 151 HZ1 LYS 19 1HZ LYS 19 6.908 10.500 8.769 152 HZ2 LYS 19 2HZ LYS 19 7.299 9.093 7.967 153 HZ3 LYS 19 3HZ LYS 19 5.686 9.422 8.371 154 H CYS 20 H CYS 20 3.565 5.020 3.887 155 HA CYS 20 HA CYS 20 2.506 5.588 1.299 156 HB2 CYS 20 2HB CYS 20 4.433 3.964 1.645 157 HB3 CYS 20 1HB CYS 20 3.264 2.829 2.316 158 H ASN 21 H ASN 21 1.385 4.192 4.255 159 HA ASN 21 HA ASN 21 -0.935 2.954 3.456 160 HB2 ASN 21 2HB ASN 21 -0.227 2.995 5.788 161 HB3 ASN 21 1HB ASN 21 -0.509 4.731 5.861 162 HD21 ASN 21 1HD2 ASN 21 -2.616 5.494 6.141 163 HD22 ASN 21 2HD2 ASN 21 -3.927 4.433 6.442 164 H HIS 22 H HIS 22 -0.677 6.448 4.361 165 HA HIS 22 HA HIS 22 -3.294 6.926 3.423 166 HB2 HIS 22 2HB HIS 22 -2.902 9.341 3.690 167 HB3 HIS 22 1HB HIS 22 -2.381 8.453 5.106 168 HD1 HIS 22 1HD HIS 22 -0.980 10.411 2.153 169 HD2 HIS 22 2HD HIS 22 0.203 8.727 5.751 170 HE1 HIS 22 1HE HIS 22 1.326 11.293 2.576 171 H TRP 23 H TRP 23 -0.125 7.226 1.972 172 HA TRP 23 HA TRP 23 -0.795 8.590 -0.334 173 HB2 TRP 23 2HB TRP 23 1.534 8.074 0.277 174 HB3 TRP 23 1HB TRP 23 1.222 6.366 -0.027 175 HD1 TRP 23 HD TRP 23 1.354 5.518 -2.504 176 HE1 TRP 23 1HE TRP 23 2.025 6.610 -4.720 177 HE3 TRP 23 3HE TRP 23 1.440 10.402 -0.992 178 HZ2 TRP 23 2HZ TRP 23 2.540 9.212 -5.705 179 HZ3 TRP 23 3HZ TRP 23 2.033 12.132 -2.640 180 HH2 TRP 23 HH TRP 23 2.572 11.546 -4.943 181 H CYS 24 H CYS 24 -0.647 5.033 0.087 182 HA CYS 24 HA CYS 24 -1.629 4.529 -2.510 183 HB2 CYS 24 2HB CYS 24 -0.377 2.835 -1.046 184 HB3 CYS 24 1HB CYS 24 -1.881 2.656 -0.173 185 H MET 25 H MET 25 -3.194 4.907 0.613 186 HA MET 25 HA MET 25 -5.741 3.969 0.025 187 HB2 MET 25 2HB MET 25 -4.915 4.600 2.277 188 HB3 MET 25 1HB MET 25 -4.977 6.289 1.808 189 HG2 MET 25 2HG MET 25 -7.387 6.156 1.576 190 HG3 MET 25 1HG MET 25 -7.343 4.439 1.973 191 HE1 MET 25 1HE MET 25 -9.230 6.458 3.479 192 HE2 MET 25 2HE MET 25 -8.996 5.956 5.154 193 HE3 MET 25 3HE MET 25 -9.119 4.744 3.878 194 H GLU 26 H GLU 26 -4.217 6.997 -0.748 195 HA GLU 26 HA GLU 26 -6.661 8.099 -1.894 196 HB2 GLU 26 2HB GLU 26 -5.288 9.478 -0.420 197 HB3 GLU 26 1HB GLU 26 -3.907 9.239 -1.469 198 HG2 GLU 26 2HG GLU 26 -5.085 10.438 -3.256 199 HG3 GLU 26 1HG GLU 26 -6.432 10.721 -2.150 200 H LYS 27 H LYS 27 -3.381 7.132 -2.813 201 HA LYS 27 HA LYS 27 -3.459 8.158 -5.439 202 HB2 LYS 27 2HB LYS 27 -1.413 7.765 -4.049 203 HB3 LYS 27 1HB LYS 27 -1.598 6.051 -4.374 204 HG2 LYS 27 2HG LYS 27 0.051 6.978 -5.853 205 HG3 LYS 27 1HG LYS 27 -1.379 6.527 -6.793 206 HD2 LYS 27 2HD LYS 27 -2.128 8.834 -6.804 207 HD3 LYS 27 1HD LYS 27 -0.767 9.289 -5.774 208 HE2 LYS 27 2HE LYS 27 0.768 8.619 -7.554 209 HE3 LYS 27 1HE LYS 27 -0.607 8.202 -8.574 210 HZ1 LYS 27 1HZ LYS 27 -1.333 10.481 -8.503 211 HZ2 LYS 27 2HZ LYS 27 0.241 10.403 -9.086 212 HZ3 LYS 27 3HZ LYS 27 -0.050 10.911 -7.497 213 H GLU 28 H GLU 28 -3.926 4.850 -4.185 214 HA GLU 28 HA GLU 28 -4.770 4.139 -6.916 215 HB2 GLU 28 2HB GLU 28 -3.408 2.342 -4.912 216 HB3 GLU 28 1HB GLU 28 -3.980 1.856 -6.498 217 HG2 GLU 28 2HG GLU 28 -2.386 3.532 -7.473 218 HG3 GLU 28 1HG GLU 28 -1.724 3.730 -5.849 219 H ASP 29 H ASP 29 -6.037 5.059 -4.408 220 HA ASP 29 HA ASP 29 -7.762 4.682 -2.987 221 HB2 ASP 29 2HB ASP 29 -8.957 4.871 -5.191 222 HB3 ASP 29 1HB ASP 29 -8.915 3.119 -5.321 223 H ALA 30 H ALA 30 -6.379 3.433 -1.685 224 HA ALA 30 HA ALA 30 -7.035 0.565 -1.657 225 HB1 ALA 30 1HB ALA 30 -4.648 1.984 -0.438 226 HB2 ALA 30 2HB ALA 30 -4.634 1.025 -1.905 227 HB3 ALA 30 3HB ALA 30 -4.973 0.256 -0.357 228 H LYS 31 H LYS 31 -7.184 -0.389 0.525 229 HA LYS 31 HA LYS 31 -8.811 1.240 2.254 230 HB2 LYS 31 2HB LYS 31 -7.669 -1.546 2.587 231 HB3 LYS 31 1HB LYS 31 -8.810 -0.788 3.689 232 HG2 LYS 31 2HG LYS 31 -10.505 -0.745 1.955 233 HG3 LYS 31 1HG LYS 31 -9.349 -1.376 0.790 234 HD2 LYS 31 2HD LYS 31 -10.891 -3.109 1.665 235 HD3 LYS 31 1HD LYS 31 -9.199 -3.466 1.979 236 HE2 LYS 31 2HE LYS 31 -10.631 -3.976 3.901 237 HE3 LYS 31 1HE LYS 31 -9.434 -2.732 4.248 238 HZ1 LYS 31 1HZ LYS 31 -11.624 -2.234 5.165 239 HZ2 LYS 31 2HZ LYS 31 -12.305 -2.220 3.629 240 HZ3 LYS 31 3HZ LYS 31 -11.157 -1.057 4.070 241 H TYR 32 H TYR 32 -5.697 -0.382 2.357 242 HA TYR 32 HA TYR 32 -4.517 1.736 3.783 243 HB2 TYR 32 2HB TYR 32 -3.805 0.443 5.745 244 HB3 TYR 32 1HB TYR 32 -5.553 0.569 5.690 245 HD1 TYR 32 1HD TYR 32 -2.675 -1.620 5.625 246 HD2 TYR 32 2HD TYR 32 -6.916 -1.484 5.219 247 HE1 TYR 32 1HE TYR 32 -2.781 -4.025 5.997 248 HE2 TYR 32 2HE TYR 32 -7.031 -3.899 5.584 249 HH TYR 32 HH TYR 32 -5.600 -5.884 5.468 250 H GLY 33 H GLY 33 -2.216 1.389 3.966 251 HA2 GLY 33 2HA GLY 33 -1.246 -0.673 2.118 252 HA3 GLY 33 1HA GLY 33 -0.601 0.973 2.127 253 H SER 34 H SER 34 0.248 -1.948 2.968 254 HA SER 34 HA SER 34 1.371 -1.101 5.527 255 HB2 SER 34 2HB SER 34 -0.156 -3.107 5.604 256 HB3 SER 34 1HB SER 34 0.976 -3.916 4.518 257 HG SER 34 HG SER 34 1.686 -4.557 6.367 258 H CYS 35 H CYS 35 3.563 -1.275 5.769 259 HA CYS 35 HA CYS 35 4.984 -1.692 3.249 260 HB2 CYS 35 2HB CYS 35 5.113 0.550 4.496 261 HB3 CYS 35 1HB CYS 35 6.074 -0.319 5.695 262 H SER 36 H SER 36 6.278 -3.385 3.104 263 HA SER 36 HA SER 36 7.219 -4.583 5.583 264 HB2 SER 36 2HB SER 36 5.297 -5.901 4.698 265 HB3 SER 36 1HB SER 36 6.200 -6.157 3.204 266 HG SER 36 HG SER 36 6.452 -7.901 4.624 267 H HIS 37 H HIS 37 9.273 -4.262 5.563 268 HA HIS 37 HA HIS 37 11.457 -4.205 5.034 269 HB2 HIS 37 2HB HIS 37 10.628 -6.379 3.093 270 HB3 HIS 37 1HB HIS 37 12.299 -5.961 3.447 271 HD1 HIS 37 1HD HIS 37 9.878 -8.408 4.398 272 HD2 HIS 37 2HD HIS 37 12.714 -6.157 6.456 273 HE1 HIS 37 1HE HIS 37 10.316 -9.636 6.525 274 H GLY 38 H GLY 38 9.752 -2.322 3.707 275 HA2 GLY 38 2HA GLY 38 10.537 -0.508 2.426 276 HA3 GLY 38 1HA GLY 38 11.632 -1.601 1.594 277 H ASP 39 H ASP 39 8.716 -3.167 1.661 278 HA ASP 39 HA ASP 39 7.969 -1.967 -0.907 279 HB2 ASP 39 2HB ASP 39 7.773 -4.800 0.040 280 HB3 ASP 39 1HB ASP 39 6.764 -4.200 -1.259 281 H CYS 40 H CYS 40 5.987 -1.306 -1.231 282 HA CYS 40 HA CYS 40 4.279 -1.171 1.103 283 HB2 CYS 40 2HB CYS 40 4.951 0.883 -0.171 284 HB3 CYS 40 1HB CYS 40 4.047 0.261 -1.543 285 H TYR 41 H TYR 41 2.897 -2.734 1.257 286 HA TYR 41 HA TYR 41 1.727 -3.889 -1.142 287 HB2 TYR 41 2HB TYR 41 1.979 -4.883 1.697 288 HB3 TYR 41 1HB TYR 41 0.889 -5.635 0.539 289 HD1 TYR 41 1HD TYR 41 4.541 -4.821 1.091 290 HD2 TYR 41 2HD TYR 41 1.668 -7.244 -0.941 291 HE1 TYR 41 1HE TYR 41 6.323 -6.247 0.259 292 HE2 TYR 41 2HE TYR 41 3.475 -8.666 -1.779 293 HH TYR 41 HH TYR 41 5.937 -8.556 -2.201 294 H CYS 42 H CYS 42 -0.034 -2.969 -1.698 295 HA CYS 42 HA CYS 42 -1.654 -1.517 0.204 296 HB2 CYS 42 2HB CYS 42 -1.896 -1.883 -2.768 297 HB3 CYS 42 1HB CYS 42 -2.946 -0.863 -1.793 298 H TYR 43 H TYR 43 -3.508 -2.200 1.041 299 HA TYR 43 HA TYR 43 -4.460 -4.793 0.131 300 HB2 TYR 43 2HB TYR 43 -4.651 -3.453 2.823 301 HB3 TYR 43 1HB TYR 43 -5.558 -4.905 2.401 302 HD1 TYR 43 1HD TYR 43 -2.111 -3.555 2.705 303 HD2 TYR 43 2HD TYR 43 -4.546 -7.031 2.568 304 HE1 TYR 43 1HE TYR 43 -0.188 -4.923 3.315 305 HE2 TYR 43 2HE TYR 43 -2.632 -8.406 3.186 306 HH TYR 43 HH TYR 43 -0.200 -8.304 3.108 307 H TYR 44 H TYR 44 -6.285 -4.992 -0.725 308 HA TYR 44 HA TYR 44 -8.277 -2.833 -0.574 309 HB2 TYR 44 2HB TYR 44 -7.784 -4.750 -2.878 310 HB3 TYR 44 1HB TYR 44 -8.851 -3.357 -2.875 311 HD1 TYR 44 1HD TYR 44 -7.879 -1.068 -3.015 312 HD2 TYR 44 2HD TYR 44 -5.443 -4.532 -3.305 313 HE1 TYR 44 1HE TYR 44 -6.081 0.286 -3.963 314 HE2 TYR 44 2HE TYR 44 -3.629 -3.183 -4.249 315 HH TYR 44 HH TYR 44 -3.612 0.204 -4.189 316 H HIS 45 H HIS 45 -10.495 -3.925 -1.084 317 HA HIS 45 HA HIS 45 -10.482 -6.658 -0.006 318 HB2 HIS 45 2HB HIS 45 -12.814 -6.394 0.637 319 HB3 HIS 45 1HB HIS 45 -11.900 -5.051 1.294 320 HD1 HIS 45 1HD HIS 45 -14.618 -5.852 -1.244 321 HD2 HIS 45 2HD HIS 45 -12.599 -2.555 0.303 322 HE1 HIS 45 1HE HIS 45 -15.960 -3.836 -1.917 323 H CYS 46 H CYS 46 -11.691 -8.267 -1.041 324 HA CYS 46 HA CYS 46 -12.467 -7.600 -3.758 325 HB2 CYS 46 2HB CYS 46 -11.830 -10.307 -2.559 326 HB3 CYS 46 1HB CYS 46 -12.237 -10.000 -4.242 Start of MODEL 12 1 H1 ALA 1 H ALA 1 -9.891 -11.040 7.941 2 HA ALA 1 HA ALA 1 -12.011 -10.782 6.504 3 HB1 ALA 1 1HB ALA 1 -10.969 -7.944 6.560 4 HB2 ALA 1 2HB ALA 1 -12.481 -8.505 7.275 5 HB3 ALA 1 3HB ALA 1 -12.266 -8.540 5.525 6 H LYS 2 H LYS 2 -11.667 -10.640 4.146 7 HA LYS 2 HA LYS 2 -8.965 -11.423 3.597 8 HB2 LYS 2 2HB LYS 2 -11.376 -11.365 1.786 9 HB3 LYS 2 1HB LYS 2 -9.813 -12.061 1.381 10 HG2 LYS 2 2HG LYS 2 -10.080 -13.676 3.224 11 HG3 LYS 2 1HG LYS 2 -11.674 -12.995 3.555 12 HD2 LYS 2 2HD LYS 2 -12.392 -13.595 1.289 13 HD3 LYS 2 1HD LYS 2 -10.794 -14.280 0.984 14 HE2 LYS 2 2HE LYS 2 -12.357 -16.045 1.519 15 HE3 LYS 2 1HE LYS 2 -11.164 -15.888 2.805 16 HZ1 LYS 2 1HZ LYS 2 -13.919 -14.787 2.868 17 HZ2 LYS 2 2HZ LYS 2 -12.806 -14.683 4.131 18 HZ3 LYS 2 3HZ LYS 2 -13.410 -16.177 3.649 19 H HIS 3 H HIS 3 -7.900 -9.535 3.840 20 HA HIS 3 HA HIS 3 -8.474 -7.391 2.000 21 HB2 HIS 3 2HB HIS 3 -6.359 -7.682 4.127 22 HB3 HIS 3 1HB HIS 3 -6.475 -6.317 3.024 23 HD1 HIS 3 1HD HIS 3 -7.717 -7.444 6.302 24 HD2 HIS 3 2HD HIS 3 -8.960 -4.833 3.309 25 HE1 HIS 3 1HE HIS 3 -9.415 -5.943 7.359 26 H CYS 4 H CYS 4 -7.798 -7.463 0.098 27 HA CYS 4 HA CYS 4 -5.841 -9.339 -0.721 28 HB2 CYS 4 2HB CYS 4 -7.564 -7.359 -2.237 29 HB3 CYS 4 1HB CYS 4 -6.571 -8.612 -2.993 30 H GLY 5 H GLY 5 -3.794 -8.753 -0.472 31 HA2 GLY 5 2HA GLY 5 -3.007 -5.977 -0.565 32 HA3 GLY 5 1HA GLY 5 -1.987 -7.353 -0.160 33 H LYS 6 H LYS 6 -2.424 -5.045 -2.322 34 HA LYS 6 HA LYS 6 -1.782 -6.599 -4.660 35 HB2 LYS 6 2HB LYS 6 -3.273 -4.700 -4.858 36 HB3 LYS 6 1HB LYS 6 -2.019 -3.621 -4.248 37 HG2 LYS 6 2HG LYS 6 -0.731 -3.905 -6.232 38 HG3 LYS 6 1HG LYS 6 -1.775 -5.221 -6.781 39 HD2 LYS 6 2HD LYS 6 -3.649 -3.667 -6.963 40 HD3 LYS 6 1HD LYS 6 -2.620 -2.355 -6.398 41 HE2 LYS 6 2HE LYS 6 -1.277 -2.458 -8.350 42 HE3 LYS 6 1HE LYS 6 -2.032 -3.969 -8.870 43 HZ1 LYS 6 1HZ LYS 6 -2.846 -1.959 -10.044 44 HZ2 LYS 6 2HZ LYS 6 -3.516 -1.414 -8.572 45 HZ3 LYS 6 3HZ LYS 6 -4.040 -2.850 -9.267 46 H HIS 7 H HIS 7 0.131 -6.900 -5.460 47 HA HIS 7 HA HIS 7 2.335 -6.618 -3.758 48 HB2 HIS 7 2HB HIS 7 2.125 -7.583 -6.604 49 HB3 HIS 7 1HB HIS 7 3.519 -7.774 -5.551 50 HD1 HIS 7 1HD HIS 7 0.501 -9.485 -6.586 51 HD2 HIS 7 2HD HIS 7 2.842 -9.378 -3.156 52 HE1 HIS 7 1HE HIS 7 -0.131 -11.526 -5.250 53 H SER 8 H SER 8 4.363 -5.741 -4.384 54 HA SER 8 HA SER 8 4.003 -3.167 -5.672 55 HB2 SER 8 2HB SER 8 4.745 -3.224 -3.291 56 HB3 SER 8 1HB SER 8 6.170 -4.131 -3.785 57 HG SER 8 HG SER 8 5.960 -1.607 -3.617 58 H LYS 9 H LYS 9 4.599 -3.223 -7.698 59 HA LYS 9 HA LYS 9 7.048 -4.657 -8.465 60 HB2 LYS 9 2HB LYS 9 5.905 -5.192 -10.640 61 HB3 LYS 9 1HB LYS 9 5.249 -6.028 -9.241 62 HG2 LYS 9 2HG LYS 9 3.461 -4.285 -9.134 63 HG3 LYS 9 1HG LYS 9 4.066 -3.653 -10.663 64 HD2 LYS 9 2HD LYS 9 3.119 -6.496 -10.255 65 HD3 LYS 9 1HD LYS 9 2.096 -5.202 -10.865 66 HE2 LYS 9 2HE LYS 9 4.658 -6.128 -12.170 67 HE3 LYS 9 1HE LYS 9 3.047 -6.659 -12.640 68 HZ1 LYS 9 1HZ LYS 9 2.495 -4.342 -13.135 69 HZ2 LYS 9 2HZ LYS 9 3.768 -4.883 -14.071 70 HZ3 LYS 9 3HZ LYS 9 4.062 -3.861 -12.766 71 H SER 10 H SER 10 5.583 -1.723 -8.215 72 HA SER 10 HA SER 10 7.455 -0.564 -10.097 73 HB2 SER 10 2HB SER 10 4.488 0.036 -10.175 74 HB3 SER 10 1HB SER 10 5.730 0.845 -11.134 75 HG SER 10 HG SER 10 6.034 -1.753 -11.422 76 H TRP 11 H TRP 11 6.825 -0.689 -7.067 77 HA TRP 11 HA TRP 11 6.780 2.211 -6.702 78 HB2 TRP 11 2HB TRP 11 5.762 0.126 -4.745 79 HB3 TRP 11 1HB TRP 11 5.866 1.849 -4.406 80 HD1 TRP 11 HD TRP 11 4.594 3.073 -6.976 81 HE1 TRP 11 1HE TRP 11 2.114 2.708 -7.547 82 HE3 TRP 11 3HE TRP 11 3.715 -1.094 -4.139 83 HZ2 TRP 11 2HZ TRP 11 0.050 0.900 -6.865 84 HZ3 TRP 11 3HZ TRP 11 1.472 -2.068 -4.150 85 HH2 TRP 11 HH TRP 11 -0.328 -1.088 -5.483 86 H ASN 12 H ASN 12 8.513 3.080 -5.885 87 HA ASN 12 HA ASN 12 10.454 1.351 -4.529 88 HB2 ASN 12 2HB ASN 12 12.295 2.321 -5.808 89 HB3 ASN 12 1HB ASN 12 11.142 1.578 -6.909 90 HD21 ASN 12 1HD2 ASN 12 9.868 2.945 -8.231 91 HD22 ASN 12 2HD2 ASN 12 10.309 4.591 -8.498 92 H GLY 13 H GLY 13 12.314 2.877 -3.669 93 HA2 GLY 13 2HA GLY 13 12.840 5.000 -2.751 94 HA3 GLY 13 1HA GLY 13 11.111 5.336 -2.647 95 H LYS 14 H LYS 14 11.872 5.863 -0.409 96 HA LYS 14 HA LYS 14 12.349 3.571 1.286 97 HB2 LYS 14 2HB LYS 14 13.430 5.738 1.808 98 HB3 LYS 14 1HB LYS 14 11.821 6.442 1.997 99 HG2 LYS 14 2HG LYS 14 12.897 5.980 4.164 100 HG3 LYS 14 1HG LYS 14 11.391 5.097 3.944 101 HD2 LYS 14 2HD LYS 14 12.643 3.080 3.373 102 HD3 LYS 14 1HD LYS 14 14.162 3.962 3.544 103 HE2 LYS 14 2HE LYS 14 13.637 2.598 5.519 104 HE3 LYS 14 1HE LYS 14 13.722 4.314 5.898 105 HZ1 LYS 14 1HZ LYS 14 11.201 2.800 5.440 106 HZ2 LYS 14 2HZ LYS 14 11.317 4.408 5.958 107 HZ3 LYS 14 3HZ LYS 14 11.845 3.155 6.941 108 H CYS 15 H CYS 15 10.865 2.547 2.352 109 HA CYS 15 HA CYS 15 8.114 3.215 1.846 110 HB2 CYS 15 2HB CYS 15 8.851 0.900 1.648 111 HB3 CYS 15 1HB CYS 15 9.337 0.903 3.337 112 H PHE 16 H PHE 16 7.050 4.496 3.091 113 HA PHE 16 HA PHE 16 7.566 4.489 5.964 114 HB2 PHE 16 2HB PHE 16 6.404 6.621 4.158 115 HB3 PHE 16 1HB PHE 16 6.375 6.725 5.912 116 HD1 PHE 16 1HD PHE 16 8.416 7.014 2.879 117 HD2 PHE 16 2HD PHE 16 8.427 7.144 7.136 118 HE1 PHE 16 1HE PHE 16 10.580 8.128 2.836 119 HE2 PHE 16 2HE PHE 16 10.619 8.258 7.084 120 HZ PHE 16 HZ PHE 16 11.696 8.753 4.936 121 H HIS 17 H HIS 17 5.887 3.925 7.202 122 HA HIS 17 HA HIS 17 3.920 2.274 6.051 123 HB2 HIS 17 2HB HIS 17 4.936 1.956 8.287 124 HB3 HIS 17 1HB HIS 17 4.065 3.367 8.862 125 HD1 HIS 17 1HD HIS 17 2.607 2.198 10.566 126 HD2 HIS 17 2HD HIS 17 2.400 0.483 6.793 127 HE1 HIS 17 1HE HIS 17 0.803 0.433 10.702 128 H LYS 18 H LYS 18 3.658 5.449 7.583 129 HA LYS 18 HA LYS 18 0.851 5.660 7.249 130 HB2 LYS 18 2HB LYS 18 2.044 6.919 8.967 131 HB3 LYS 18 1HB LYS 18 2.923 7.809 7.730 132 HG2 LYS 18 2HG LYS 18 0.843 8.812 6.971 133 HG3 LYS 18 1HG LYS 18 -0.047 7.883 8.181 134 HD2 LYS 18 2HD LYS 18 1.204 9.019 9.954 135 HD3 LYS 18 1HD LYS 18 2.075 9.950 8.734 136 HE2 LYS 18 2HE LYS 18 0.247 11.245 9.695 137 HE3 LYS 18 1HE LYS 18 -0.013 10.946 7.978 138 HZ1 LYS 18 1HZ LYS 18 -1.309 9.441 10.203 139 HZ2 LYS 18 2HZ LYS 18 -1.573 9.185 8.558 140 HZ3 LYS 18 3HZ LYS 18 -2.026 10.629 9.267 141 H LYS 19 H LYS 19 3.636 6.716 5.372 142 HA LYS 19 HA LYS 19 2.037 8.185 3.537 143 HB2 LYS 19 2HB LYS 19 4.857 7.184 3.178 144 HB3 LYS 19 1HB LYS 19 4.037 8.311 2.114 145 HG2 LYS 19 2HG LYS 19 3.771 9.862 4.026 146 HG3 LYS 19 1HG LYS 19 4.763 8.771 4.992 147 HD2 LYS 19 2HD LYS 19 6.622 9.076 3.445 148 HD3 LYS 19 1HD LYS 19 5.627 10.130 2.439 149 HE2 LYS 19 2HE LYS 19 6.492 10.634 5.284 150 HE3 LYS 19 1HE LYS 19 7.058 11.472 3.842 151 HZ1 LYS 19 1HZ LYS 19 4.280 11.526 4.897 152 HZ2 LYS 19 2HZ LYS 19 4.787 12.303 3.500 153 HZ3 LYS 19 3HZ LYS 19 5.386 12.789 4.998 154 H CYS 20 H CYS 20 3.244 4.901 3.661 155 HA CYS 20 HA CYS 20 2.422 4.100 1.112 156 HB2 CYS 20 2HB CYS 20 3.830 2.692 2.588 157 HB3 CYS 20 1HB CYS 20 2.469 2.489 3.685 158 H ASN 21 H ASN 21 0.701 4.226 4.210 159 HA ASN 21 HA ASN 21 -1.754 3.247 3.343 160 HB2 ASN 21 2HB ASN 21 -1.317 3.605 5.715 161 HB3 ASN 21 1HB ASN 21 -1.186 5.342 5.459 162 HD21 ASN 21 1HD2 ASN 21 -3.044 6.571 5.342 163 HD22 ASN 21 2HD2 ASN 21 -4.620 5.937 5.571 164 H HIS 22 H HIS 22 -0.634 6.628 3.426 165 HA HIS 22 HA HIS 22 -2.965 7.676 2.208 166 HB2 HIS 22 2HB HIS 22 -0.196 8.834 2.485 167 HB3 HIS 22 1HB HIS 22 -1.486 9.690 1.656 168 HD1 HIS 22 1HD HIS 22 -3.466 10.582 3.165 169 HD2 HIS 22 2HD HIS 22 -0.326 8.813 5.226 170 HE1 HIS 22 1HE HIS 22 -3.757 11.258 5.568 171 H TRP 23 H TRP 23 0.089 6.582 0.847 172 HA TRP 23 HA TRP 23 -0.245 7.375 -1.787 173 HB2 TRP 23 2HB TRP 23 1.861 6.469 -0.985 174 HB3 TRP 23 1HB TRP 23 1.108 4.915 -0.663 175 HD1 TRP 23 HD TRP 23 1.370 3.153 -2.524 176 HE1 TRP 23 1HE TRP 23 2.074 3.188 -5.000 177 HE3 TRP 23 3HE TRP 23 1.660 8.209 -3.213 178 HZ2 TRP 23 2HZ TRP 23 2.654 5.110 -6.981 179 HZ3 TRP 23 3HZ TRP 23 2.281 9.056 -5.435 180 HH2 TRP 23 HH TRP 23 2.768 7.534 -7.270 181 H CYS 24 H CYS 24 -1.010 4.226 -0.366 182 HA CYS 24 HA CYS 24 -2.279 3.189 -2.613 183 HB2 CYS 24 2HB CYS 24 -2.598 2.518 0.306 184 HB3 CYS 24 1HB CYS 24 -3.204 1.524 -1.016 185 H MET 25 H MET 25 -3.518 5.017 0.102 186 HA MET 25 HA MET 25 -6.275 4.820 -0.331 187 HB2 MET 25 2HB MET 25 -5.207 5.707 1.700 188 HB3 MET 25 1HB MET 25 -4.641 7.093 0.790 189 HG2 MET 25 2HG MET 25 -6.950 7.790 0.431 190 HG3 MET 25 1HG MET 25 -7.497 6.388 1.355 191 HE1 MET 25 1HE MET 25 -8.406 9.318 2.108 192 HE2 MET 25 2HE MET 25 -8.235 9.252 3.865 193 HE3 MET 25 3HE MET 25 -8.877 7.864 2.989 194 H GLU 26 H GLU 26 -3.870 7.093 -1.551 195 HA GLU 26 HA GLU 26 -5.769 8.633 -3.033 196 HB2 GLU 26 2HB GLU 26 -3.648 9.537 -2.076 197 HB3 GLU 26 1HB GLU 26 -2.754 8.573 -3.241 198 HG2 GLU 26 2HG GLU 26 -2.912 10.855 -3.995 199 HG3 GLU 26 1HG GLU 26 -3.845 9.805 -5.064 200 H LYS 27 H LYS 27 -3.317 6.221 -3.779 201 HA LYS 27 HA LYS 27 -3.318 6.328 -6.546 202 HB2 LYS 27 2HB LYS 27 -1.645 5.154 -5.089 203 HB3 LYS 27 1HB LYS 27 -2.819 3.877 -4.848 204 HG2 LYS 27 2HG LYS 27 -1.277 3.145 -6.507 205 HG3 LYS 27 1HG LYS 27 -2.801 3.504 -7.321 206 HD2 LYS 27 2HD LYS 27 -1.922 5.692 -7.991 207 HD3 LYS 27 1HD LYS 27 -0.395 5.313 -7.197 208 HE2 LYS 27 2HE LYS 27 -0.169 4.917 -9.560 209 HE3 LYS 27 1HE LYS 27 -0.133 3.377 -8.710 210 HZ1 LYS 27 1HZ LYS 27 -2.517 4.493 -10.096 211 HZ2 LYS 27 2HZ LYS 27 -2.407 2.972 -9.364 212 HZ3 LYS 27 3HZ LYS 27 -1.493 3.323 -10.726 213 H GLU 28 H GLU 28 -5.084 3.946 -4.496 214 HA GLU 28 HA GLU 28 -6.975 3.667 -6.719 215 HB2 GLU 28 2HB GLU 28 -5.490 1.456 -5.386 216 HB3 GLU 28 1HB GLU 28 -6.951 1.140 -6.283 217 HG2 GLU 28 2HG GLU 28 -5.776 2.293 -8.227 218 HG3 GLU 28 1HG GLU 28 -4.318 2.211 -7.250 219 H ASP 29 H ASP 29 -6.929 4.736 -3.862 220 HA ASP 29 HA ASP 29 -8.161 4.769 -2.001 221 HB2 ASP 29 2HB ASP 29 -9.983 5.382 -3.561 222 HB3 ASP 29 1HB ASP 29 -10.352 3.683 -3.812 223 H ALA 30 H ALA 30 -6.731 3.212 -1.248 224 HA ALA 30 HA ALA 30 -7.819 0.523 -0.917 225 HB1 ALA 30 1HB ALA 30 -5.530 0.731 -1.717 226 HB2 ALA 30 2HB ALA 30 -5.584 -0.059 -0.135 227 HB3 ALA 30 3HB ALA 30 -5.099 1.639 -0.265 228 H LYS 31 H LYS 31 -7.732 -0.387 1.241 229 HA LYS 31 HA LYS 31 -8.824 1.553 3.066 230 HB2 LYS 31 2HB LYS 31 -8.335 -1.398 3.490 231 HB3 LYS 31 1HB LYS 31 -9.048 -0.346 4.702 232 HG2 LYS 31 2HG LYS 31 -10.824 0.207 2.985 233 HG3 LYS 31 1HG LYS 31 -10.158 -1.112 2.028 234 HD2 LYS 31 2HD LYS 31 -10.598 -2.686 3.819 235 HD3 LYS 31 1HD LYS 31 -11.192 -1.384 4.847 236 HE2 LYS 31 2HE LYS 31 -12.413 -2.257 2.228 237 HE3 LYS 31 1HE LYS 31 -13.017 -2.673 3.828 238 HZ1 LYS 31 1HZ LYS 31 -13.521 -0.309 4.207 239 HZ2 LYS 31 2HZ LYS 31 -14.223 -0.828 2.765 240 HZ3 LYS 31 3HZ LYS 31 -12.842 0.086 2.723 241 H TYR 32 H TYR 32 -5.846 -0.211 2.787 242 HA TYR 32 HA TYR 32 -4.538 1.785 4.292 243 HB2 TYR 32 2HB TYR 32 -3.567 0.330 6.018 244 HB3 TYR 32 1HB TYR 32 -5.311 0.449 6.204 245 HD1 TYR 32 1HD TYR 32 -2.473 -1.742 5.729 246 HD2 TYR 32 2HD TYR 32 -6.719 -1.550 5.540 247 HE1 TYR 32 1HE TYR 32 -2.578 -4.190 5.829 248 HE2 TYR 32 2HE TYR 32 -6.834 -4.013 5.637 249 HH TYR 32 HH TYR 32 -4.140 -5.942 6.442 250 H GLY 33 H GLY 33 -2.220 1.339 4.404 251 HA2 GLY 33 2HA GLY 33 -1.320 -0.434 2.248 252 HA3 GLY 33 1HA GLY 33 -0.635 1.185 2.501 253 H SER 34 H SER 34 0.096 -1.830 2.880 254 HA SER 34 HA SER 34 1.106 -1.588 5.612 255 HB2 SER 34 2HB SER 34 -0.317 -3.549 5.189 256 HB3 SER 34 1HB SER 34 0.724 -4.017 3.851 257 HG SER 34 HG SER 34 1.585 -3.790 6.542 258 H CYS 35 H CYS 35 3.280 -1.867 5.984 259 HA CYS 35 HA CYS 35 4.924 -1.660 3.583 260 HB2 CYS 35 2HB CYS 35 5.067 0.194 5.306 261 HB3 CYS 35 1HB CYS 35 5.722 -0.995 6.428 262 H SER 36 H SER 36 5.483 -3.594 3.012 263 HA SER 36 HA SER 36 6.150 -5.581 5.060 264 HB2 SER 36 2HB SER 36 4.321 -6.241 3.565 265 HB3 SER 36 1HB SER 36 5.335 -5.938 2.163 266 HG SER 36 HG SER 36 5.183 -8.156 2.758 267 H HIS 37 H HIS 37 8.234 -5.549 5.450 268 HA HIS 37 HA HIS 37 10.458 -5.683 5.244 269 HB2 HIS 37 2HB HIS 37 9.676 -6.992 2.645 270 HB3 HIS 37 1HB HIS 37 11.345 -6.889 3.188 271 HD1 HIS 37 1HD HIS 37 12.121 -8.772 4.666 272 HD2 HIS 37 2HD HIS 37 7.981 -8.464 4.508 273 HE1 HIS 37 1HE HIS 37 11.234 -10.761 5.928 274 H GLY 38 H GLY 38 9.168 -3.254 4.332 275 HA2 GLY 38 2HA GLY 38 10.266 -1.260 3.781 276 HA3 GLY 38 1HA GLY 38 11.495 -2.197 2.943 277 H ASP 39 H ASP 39 8.288 -3.101 2.162 278 HA ASP 39 HA ASP 39 8.277 -1.220 -0.080 279 HB2 ASP 39 2HB ASP 39 7.734 -4.164 -0.199 280 HB3 ASP 39 1HB ASP 39 7.106 -3.068 -1.412 281 H CYS 40 H CYS 40 6.316 -0.637 -0.904 282 HA CYS 40 HA CYS 40 4.258 -0.541 1.127 283 HB2 CYS 40 2HB CYS 40 5.023 1.523 -0.019 284 HB3 CYS 40 1HB CYS 40 4.474 0.858 -1.550 285 H TYR 41 H TYR 41 2.572 -1.827 1.078 286 HA TYR 41 HA TYR 41 1.724 -3.058 -1.450 287 HB2 TYR 41 2HB TYR 41 1.848 -4.226 1.331 288 HB3 TYR 41 1HB TYR 41 0.864 -4.934 0.059 289 HD1 TYR 41 1HD TYR 41 1.793 -6.538 -1.331 290 HD2 TYR 41 2HD TYR 41 4.450 -3.998 0.843 291 HE1 TYR 41 1HE TYR 41 3.713 -7.896 -2.037 292 HE2 TYR 41 2HE TYR 41 6.314 -5.355 0.148 293 HH TYR 41 HH TYR 41 6.745 -7.646 -0.593 294 H CYS 42 H CYS 42 -0.268 -2.534 -1.985 295 HA CYS 42 HA CYS 42 -1.880 -0.970 -0.136 296 HB2 CYS 42 2HB CYS 42 -2.237 -1.549 -3.076 297 HB3 CYS 42 1HB CYS 42 -3.177 -0.395 -2.134 298 H TYR 43 H TYR 43 -3.636 -1.783 0.920 299 HA TYR 43 HA TYR 43 -4.530 -4.402 0.020 300 HB2 TYR 43 2HB TYR 43 -4.464 -3.206 2.770 301 HB3 TYR 43 1HB TYR 43 -5.459 -4.612 2.397 302 HD1 TYR 43 1HD TYR 43 -4.507 -6.728 2.672 303 HD2 TYR 43 2HD TYR 43 -1.954 -3.408 1.968 304 HE1 TYR 43 1HE TYR 43 -2.556 -8.186 2.893 305 HE2 TYR 43 2HE TYR 43 -0.021 -4.822 2.181 306 HH TYR 43 HH TYR 43 0.606 -6.971 3.180 307 H TYR 44 H TYR 44 -6.339 -4.725 -0.758 308 HA TYR 44 HA TYR 44 -8.513 -2.759 -0.432 309 HB2 TYR 44 2HB TYR 44 -8.108 -4.662 -2.755 310 HB3 TYR 44 1HB TYR 44 -9.228 -3.312 -2.658 311 HD1 TYR 44 1HD TYR 44 -8.250 -0.966 -2.586 312 HD2 TYR 44 2HD TYR 44 -5.964 -4.387 -3.632 313 HE1 TYR 44 1HE TYR 44 -6.587 0.473 -3.602 314 HE2 TYR 44 2HE TYR 44 -4.276 -2.953 -4.674 315 HH TYR 44 HH TYR 44 -4.203 -0.580 -5.711 316 H HIS 45 H HIS 45 -10.391 -3.667 0.288 317 HA HIS 45 HA HIS 45 -10.299 -6.472 1.010 318 HB2 HIS 45 2HB HIS 45 -11.209 -4.782 2.610 319 HB3 HIS 45 1HB HIS 45 -12.481 -4.412 1.459 320 HD1 HIS 45 1HD HIS 45 -14.434 -5.162 2.933 321 HD2 HIS 45 2HD HIS 45 -11.530 -8.091 2.439 322 HE1 HIS 45 1HE HIS 45 -15.398 -7.283 3.921 323 H CYS 46 H CYS 46 -10.837 -7.926 -0.478 324 HA CYS 46 HA CYS 46 -12.267 -7.149 -2.768 325 HB2 CYS 46 2HB CYS 46 -11.315 -9.861 -1.852 326 HB3 CYS 46 1HB CYS 46 -12.074 -9.568 -3.415 Start of MODEL 13 1 H1 ALA 1 H ALA 1 -10.262 -13.493 8.012 2 HA ALA 1 HA ALA 1 -11.820 -11.692 7.608 3 HB1 ALA 1 1HB ALA 1 -9.533 -9.913 8.435 4 HB2 ALA 1 2HB ALA 1 -10.966 -10.270 9.403 5 HB3 ALA 1 3HB ALA 1 -11.121 -9.387 7.884 6 H LYS 2 H LYS 2 -11.998 -10.605 5.598 7 HA LYS 2 HA LYS 2 -9.956 -11.493 3.789 8 HB2 LYS 2 2HB LYS 2 -11.547 -10.788 1.979 9 HB3 LYS 2 1HB LYS 2 -12.148 -12.029 3.060 10 HG2 LYS 2 2HG LYS 2 -13.479 -10.338 4.244 11 HG3 LYS 2 1HG LYS 2 -12.871 -9.104 3.141 12 HD2 LYS 2 2HD LYS 2 -13.876 -10.301 1.249 13 HD3 LYS 2 1HD LYS 2 -14.470 -11.538 2.353 14 HE2 LYS 2 2HE LYS 2 -16.224 -9.932 1.766 15 HE3 LYS 2 1HE LYS 2 -15.856 -9.892 3.489 16 HZ1 LYS 2 1HZ LYS 2 -14.518 -7.923 3.107 17 HZ2 LYS 2 2HZ LYS 2 -16.087 -7.667 2.590 18 HZ3 LYS 2 3HZ LYS 2 -14.871 -7.941 1.464 19 H HIS 3 H HIS 3 -8.233 -10.263 3.966 20 HA HIS 3 HA HIS 3 -8.484 -7.461 3.109 21 HB2 HIS 3 2HB HIS 3 -6.341 -8.778 4.834 22 HB3 HIS 3 1HB HIS 3 -6.194 -7.159 4.172 23 HD1 HIS 3 1HD HIS 3 -6.314 -5.710 6.260 24 HD2 HIS 3 2HD HIS 3 -9.271 -8.616 6.153 25 HE1 HIS 3 1HE HIS 3 -7.769 -5.293 8.271 26 H CYS 4 H CYS 4 -7.198 -6.922 1.296 27 HA CYS 4 HA CYS 4 -6.029 -9.304 0.069 28 HB2 CYS 4 2HB CYS 4 -8.107 -8.720 -0.915 29 HB3 CYS 4 1HB CYS 4 -7.583 -7.063 -1.141 30 H GLY 5 H GLY 5 -4.019 -9.004 0.528 31 HA2 GLY 5 2HA GLY 5 -2.675 -6.490 -0.060 32 HA3 GLY 5 1HA GLY 5 -1.953 -7.904 0.706 33 H LYS 6 H LYS 6 -2.305 -6.186 -2.098 34 HA LYS 6 HA LYS 6 -1.573 -8.447 -3.824 35 HB2 LYS 6 2HB LYS 6 -2.311 -5.600 -4.504 36 HB3 LYS 6 1HB LYS 6 -1.958 -6.864 -5.666 37 HG2 LYS 6 2HG LYS 6 -3.933 -8.102 -4.920 38 HG3 LYS 6 1HG LYS 6 -4.264 -6.850 -3.725 39 HD2 LYS 6 2HD LYS 6 -5.671 -6.502 -5.665 40 HD3 LYS 6 1HD LYS 6 -4.495 -5.205 -5.544 41 HE2 LYS 6 2HE LYS 6 -4.700 -5.897 -7.846 42 HE3 LYS 6 1HE LYS 6 -3.103 -6.312 -7.251 43 HZ1 LYS 6 1HZ LYS 6 -3.848 -8.613 -6.981 44 HZ2 LYS 6 2HZ LYS 6 -4.087 -8.091 -8.564 45 HZ3 LYS 6 3HZ LYS 6 -5.384 -8.191 -7.510 46 H HIS 7 H HIS 7 0.240 -8.091 -5.322 47 HA HIS 7 HA HIS 7 2.470 -6.808 -4.094 48 HB2 HIS 7 2HB HIS 7 2.632 -8.756 -5.745 49 HB3 HIS 7 1HB HIS 7 2.157 -7.627 -7.008 50 HD1 HIS 7 1HD HIS 7 3.992 -6.009 -7.894 51 HD2 HIS 7 2HD HIS 7 5.206 -8.394 -4.720 52 HE1 HIS 7 1HE HIS 7 6.483 -5.742 -7.749 53 H SER 8 H SER 8 3.053 -4.703 -4.375 54 HA SER 8 HA SER 8 0.941 -3.148 -5.558 55 HB2 SER 8 2HB SER 8 3.192 -2.316 -3.751 56 HB3 SER 8 1HB SER 8 1.774 -1.349 -4.186 57 HG SER 8 HG SER 8 1.365 -3.911 -3.210 58 H LYS 9 H LYS 9 1.104 -1.851 -7.207 59 HA LYS 9 HA LYS 9 3.420 -1.968 -8.934 60 HB2 LYS 9 2HB LYS 9 0.966 -0.235 -9.186 61 HB3 LYS 9 1HB LYS 9 2.100 -0.616 -10.467 62 HG2 LYS 9 2HG LYS 9 1.352 -2.998 -10.288 63 HG3 LYS 9 1HG LYS 9 0.115 -2.459 -9.151 64 HD2 LYS 9 2HD LYS 9 0.422 -1.632 -12.046 65 HD3 LYS 9 1HD LYS 9 -0.860 -2.624 -11.360 66 HE2 LYS 9 2HE LYS 9 -0.347 0.288 -10.713 67 HE3 LYS 9 1HE LYS 9 -1.577 -0.318 -11.807 68 HZ1 LYS 9 1HZ LYS 9 -2.745 -1.306 -10.022 69 HZ2 LYS 9 2HZ LYS 9 -2.348 0.254 -9.519 70 HZ3 LYS 9 3HZ LYS 9 -1.490 -1.061 -8.933 71 H SER 10 H SER 10 2.227 -0.041 -6.441 72 HA SER 10 HA SER 10 3.570 2.378 -7.209 73 HB2 SER 10 2HB SER 10 2.272 1.689 -4.564 74 HB3 SER 10 1HB SER 10 2.577 3.298 -5.228 75 HG SER 10 HG SER 10 0.517 1.566 -5.698 76 H TRP 11 H TRP 11 5.676 1.380 -7.386 77 HA TRP 11 HA TRP 11 6.877 0.246 -5.089 78 HB2 TRP 11 2HB TRP 11 9.035 0.301 -6.395 79 HB3 TRP 11 1HB TRP 11 7.722 -0.602 -7.131 80 HD1 TRP 11 HD TRP 11 9.439 2.854 -7.472 81 HE1 TRP 11 1HE TRP 11 9.319 3.557 -9.945 82 HE3 TRP 11 3HE TRP 11 6.690 -1.044 -9.271 83 HZ2 TRP 11 2HZ TRP 11 8.211 2.555 -12.358 84 HZ3 TRP 11 3HZ TRP 11 6.155 -1.113 -11.664 85 HH2 TRP 11 HH TRP 11 6.900 0.656 -13.174 86 H ASN 12 H ASN 12 8.403 0.928 -3.793 87 HA ASN 12 HA ASN 12 8.372 3.826 -3.331 88 HB2 ASN 12 2HB ASN 12 8.868 3.218 -0.961 89 HB3 ASN 12 1HB ASN 12 7.333 2.582 -1.532 90 HD21 ASN 12 1HD2 ASN 12 10.569 1.759 -0.454 91 HD22 ASN 12 2HD2 ASN 12 10.282 0.074 -0.351 92 H GLY 13 H GLY 13 10.248 4.913 -2.840 93 HA2 GLY 13 2HA GLY 13 12.760 3.650 -3.543 94 HA3 GLY 13 1HA GLY 13 12.533 5.333 -3.042 95 H LYS 14 H LYS 14 11.265 5.161 -0.715 96 HA LYS 14 HA LYS 14 12.667 3.257 0.968 97 HB2 LYS 14 2HB LYS 14 13.636 5.547 1.200 98 HB3 LYS 14 1HB LYS 14 12.028 6.142 1.594 99 HG2 LYS 14 2HG LYS 14 13.347 5.919 3.560 100 HG3 LYS 14 1HG LYS 14 12.004 4.784 3.615 101 HD2 LYS 14 2HD LYS 14 13.986 3.649 4.433 102 HD3 LYS 14 1HD LYS 14 13.572 2.981 2.860 103 HE2 LYS 14 2HE LYS 14 15.308 4.354 1.816 104 HE3 LYS 14 1HE LYS 14 15.698 5.058 3.387 105 HZ1 LYS 14 1HZ LYS 14 17.244 3.301 2.818 106 HZ2 LYS 14 2HZ LYS 14 16.011 2.196 2.623 107 HZ3 LYS 14 3HZ LYS 14 16.337 2.828 4.149 108 H CYS 15 H CYS 15 11.277 2.345 2.483 109 HA CYS 15 HA CYS 15 8.497 2.706 1.804 110 HB2 CYS 15 2HB CYS 15 9.442 0.457 1.822 111 HB3 CYS 15 1HB CYS 15 9.799 0.628 3.536 112 H PHE 16 H PHE 16 7.526 4.288 2.847 113 HA PHE 16 HA PHE 16 7.673 4.256 5.765 114 HB2 PHE 16 2HB PHE 16 6.764 6.442 3.874 115 HB3 PHE 16 1HB PHE 16 6.586 6.520 5.622 116 HD1 PHE 16 1HD PHE 16 8.839 6.829 2.808 117 HD2 PHE 16 2HD PHE 16 8.564 6.732 7.052 118 HE1 PHE 16 1HE PHE 16 11.083 7.787 2.975 119 HE2 PHE 16 2HE PHE 16 10.812 7.692 7.221 120 HZ PHE 16 HZ PHE 16 12.077 8.221 5.175 121 H HIS 17 H HIS 17 6.015 3.318 6.693 122 HA HIS 17 HA HIS 17 3.947 2.166 5.232 123 HB2 HIS 17 2HB HIS 17 2.871 1.604 7.385 124 HB3 HIS 17 1HB HIS 17 4.587 1.241 7.394 125 HD1 HIS 17 1HD HIS 17 2.010 3.407 9.053 126 HD2 HIS 17 2HD HIS 17 6.118 2.784 9.158 127 HE1 HIS 17 1HE HIS 17 2.841 4.615 11.087 128 H LYS 18 H LYS 18 3.986 5.208 6.995 129 HA LYS 18 HA LYS 18 1.257 5.820 6.709 130 HB2 LYS 18 2HB LYS 18 2.688 7.013 8.295 131 HB3 LYS 18 1HB LYS 18 3.643 7.651 6.972 132 HG2 LYS 18 2HG LYS 18 1.779 8.971 6.195 133 HG3 LYS 18 1HG LYS 18 0.735 8.275 7.434 134 HD2 LYS 18 2HD LYS 18 2.042 9.291 9.177 135 HD3 LYS 18 1HD LYS 18 3.235 9.854 8.007 136 HE2 LYS 18 2HE LYS 18 1.736 11.657 8.707 137 HE3 LYS 18 1HE LYS 18 1.581 11.312 6.989 138 HZ1 LYS 18 1HZ LYS 18 -0.528 11.676 8.043 139 HZ2 LYS 18 2HZ LYS 18 -0.320 10.428 9.117 140 HZ3 LYS 18 3HZ LYS 18 -0.492 10.113 7.461 141 H LYS 19 H LYS 19 4.057 6.632 4.712 142 HA LYS 19 HA LYS 19 2.579 8.153 2.833 143 HB2 LYS 19 2HB LYS 19 5.259 6.803 2.580 144 HB3 LYS 19 1HB LYS 19 4.572 7.844 1.349 145 HG2 LYS 19 2HG LYS 19 5.094 8.732 4.172 146 HG3 LYS 19 1HG LYS 19 6.230 8.964 2.845 147 HD2 LYS 19 2HD LYS 19 4.523 10.279 1.639 148 HD3 LYS 19 1HD LYS 19 3.406 10.051 2.983 149 HE2 LYS 19 2HE LYS 19 4.485 12.251 3.058 150 HE3 LYS 19 1HE LYS 19 4.900 11.273 4.461 151 HZ1 LYS 19 1HZ LYS 19 6.813 12.448 3.535 152 HZ2 LYS 19 2HZ LYS 19 6.665 11.602 2.074 153 HZ3 LYS 19 3HZ LYS 19 7.023 10.787 3.487 154 H CYS 20 H CYS 20 3.578 4.786 2.928 155 HA CYS 20 HA CYS 20 2.625 3.967 0.435 156 HB2 CYS 20 2HB CYS 20 4.027 2.549 1.877 157 HB3 CYS 20 1HB CYS 20 2.741 2.464 3.069 158 H ASN 21 H ASN 21 1.032 4.102 3.596 159 HA ASN 21 HA ASN 21 -1.483 3.184 2.899 160 HB2 ASN 21 2HB ASN 21 -0.859 3.395 5.207 161 HB3 ASN 21 1HB ASN 21 -0.583 5.115 5.038 162 HD21 ASN 21 1HD2 ASN 21 -3.472 3.665 3.607 163 HD22 ASN 21 2HD2 ASN 21 -4.538 4.325 4.783 164 H HIS 22 H HIS 22 -0.506 6.558 3.270 165 HA HIS 22 HA HIS 22 -2.910 7.612 2.323 166 HB2 HIS 22 2HB HIS 22 -0.187 8.870 2.516 167 HB3 HIS 22 1HB HIS 22 -1.604 9.752 1.959 168 HD1 HIS 22 1HD HIS 22 -3.318 10.465 3.745 169 HD2 HIS 22 2HD HIS 22 -0.181 8.193 5.214 170 HE1 HIS 22 1HE HIS 22 -3.492 10.600 6.236 171 H TRP 23 H TRP 23 0.146 7.177 0.559 172 HA TRP 23 HA TRP 23 -0.730 8.383 -1.808 173 HB2 TRP 23 2HB TRP 23 1.648 7.878 -1.201 174 HB3 TRP 23 1HB TRP 23 1.324 6.188 -1.544 175 HD1 TRP 23 HD TRP 23 0.749 5.601 -4.207 176 HE1 TRP 23 1HE TRP 23 1.669 6.735 -6.348 177 HE3 TRP 23 3HE TRP 23 2.378 10.005 -2.185 178 HZ2 TRP 23 2HZ TRP 23 2.886 9.143 -7.063 179 HZ3 TRP 23 3HZ TRP 23 3.410 11.668 -3.670 180 HH2 TRP 23 HH TRP 23 3.659 11.244 -6.058 181 H CYS 24 H CYS 24 -0.754 4.952 -0.786 182 HA CYS 24 HA CYS 24 -1.734 4.153 -3.324 183 HB2 CYS 24 2HB CYS 24 -0.545 2.658 -1.453 184 HB3 CYS 24 1HB CYS 24 -2.186 2.485 -0.903 185 H MET 25 H MET 25 -3.270 4.993 -0.273 186 HA MET 25 HA MET 25 -5.907 4.181 -0.906 187 HB2 MET 25 2HB MET 25 -5.251 4.723 1.375 188 HB3 MET 25 1HB MET 25 -4.873 6.369 0.899 189 HG2 MET 25 2HG MET 25 -7.241 6.756 0.408 190 HG3 MET 25 1HG MET 25 -7.613 5.116 0.934 191 HE1 MET 25 1HE MET 25 -4.954 7.567 2.608 192 HE2 MET 25 2HE MET 25 -5.985 8.418 3.758 193 HE3 MET 25 3HE MET 25 -6.227 8.635 2.026 194 H GLU 26 H GLU 26 -4.182 7.199 -1.294 195 HA GLU 26 HA GLU 26 -6.244 8.773 -2.368 196 HB2 GLU 26 2HB GLU 26 -4.252 9.668 -1.307 197 HB3 GLU 26 1HB GLU 26 -3.237 8.943 -2.534 198 HG2 GLU 26 2HG GLU 26 -3.453 11.313 -2.887 199 HG3 GLU 26 1HG GLU 26 -4.211 10.417 -4.202 200 H LYS 27 H LYS 27 -3.542 7.072 -3.893 201 HA LYS 27 HA LYS 27 -4.417 7.890 -6.499 202 HB2 LYS 27 2HB LYS 27 -2.068 6.276 -5.575 203 HB3 LYS 27 1HB LYS 27 -2.356 6.679 -7.258 204 HG2 LYS 27 2HG LYS 27 -2.065 8.701 -5.050 205 HG3 LYS 27 1HG LYS 27 -0.750 8.185 -6.107 206 HD2 LYS 27 2HD LYS 27 -1.868 9.073 -8.037 207 HD3 LYS 27 1HD LYS 27 -3.331 9.397 -7.115 208 HE2 LYS 27 2HE LYS 27 -1.965 11.415 -7.548 209 HE3 LYS 27 1HE LYS 27 -2.238 11.088 -5.839 210 HZ1 LYS 27 1HZ LYS 27 -0.033 10.178 -5.679 211 HZ2 LYS 27 2HZ LYS 27 0.031 11.739 -6.301 212 HZ3 LYS 27 3HZ LYS 27 0.247 10.427 -7.331 213 H GLU 28 H GLU 28 -3.969 4.676 -4.988 214 HA GLU 28 HA GLU 28 -5.106 3.515 -7.440 215 HB2 GLU 28 2HB GLU 28 -3.731 2.173 -5.120 216 HB3 GLU 28 1HB GLU 28 -4.157 1.435 -6.656 217 HG2 GLU 28 2HG GLU 28 -2.193 3.689 -6.311 218 HG3 GLU 28 1HG GLU 28 -1.764 1.988 -6.460 219 H ASP 29 H ASP 29 -6.179 4.609 -4.643 220 HA ASP 29 HA ASP 29 -7.711 4.217 -3.108 221 HB2 ASP 29 2HB ASP 29 -9.300 4.557 -4.941 222 HB3 ASP 29 1HB ASP 29 -9.232 2.843 -5.347 223 H ALA 30 H ALA 30 -6.067 2.960 -2.230 224 HA ALA 30 HA ALA 30 -6.757 0.156 -1.889 225 HB1 ALA 30 1HB ALA 30 -4.758 0.078 -0.454 226 HB2 ALA 30 2HB ALA 30 -4.544 1.816 -0.669 227 HB3 ALA 30 3HB ALA 30 -4.378 0.730 -2.048 228 H LYS 31 H LYS 31 -7.099 -0.617 0.280 229 HA LYS 31 HA LYS 31 -8.890 1.096 1.739 230 HB2 LYS 31 2HB LYS 31 -7.667 -1.517 2.639 231 HB3 LYS 31 1HB LYS 31 -9.093 -0.742 3.304 232 HG2 LYS 31 2HG LYS 31 -10.233 -1.103 1.118 233 HG3 LYS 31 1HG LYS 31 -8.809 -1.990 0.575 234 HD2 LYS 31 2HD LYS 31 -10.333 -3.632 1.333 235 HD3 LYS 31 1HD LYS 31 -9.124 -3.471 2.603 236 HE2 LYS 31 2HE LYS 31 -10.628 -1.892 3.754 237 HE3 LYS 31 1HE LYS 31 -11.865 -2.240 2.560 238 HZ1 LYS 31 1HZ LYS 31 -10.660 -4.189 4.442 239 HZ2 LYS 31 2HZ LYS 31 -11.804 -4.571 3.247 240 HZ3 LYS 31 3HZ LYS 31 -12.212 -3.561 4.510 241 H TYR 32 H TYR 32 -5.673 -0.224 2.078 242 HA TYR 32 HA TYR 32 -4.665 2.053 3.353 243 HB2 TYR 32 2HB TYR 32 -3.930 0.992 5.460 244 HB3 TYR 32 1HB TYR 32 -5.685 1.003 5.368 245 HD1 TYR 32 1HD TYR 32 -2.689 -1.015 5.609 246 HD2 TYR 32 2HD TYR 32 -6.890 -1.178 4.930 247 HE1 TYR 32 1HE TYR 32 -2.664 -3.394 6.071 248 HE2 TYR 32 2HE TYR 32 -6.865 -3.598 5.404 249 HH TYR 32 HH TYR 32 -4.118 -5.144 6.749 250 H GLY 33 H GLY 33 -2.250 1.666 3.762 251 HA2 GLY 33 2HA GLY 33 -1.224 -0.571 2.216 252 HA3 GLY 33 1HA GLY 33 -0.665 1.076 1.900 253 H SER 34 H SER 34 0.501 -1.468 3.202 254 HA SER 34 HA SER 34 1.588 -0.040 5.515 255 HB2 SER 34 2HB SER 34 0.829 -2.974 5.437 256 HB3 SER 34 1HB SER 34 1.626 -2.152 6.777 257 HG SER 34 HG SER 34 -0.247 -0.721 6.774 258 H CYS 35 H CYS 35 3.653 -1.371 6.289 259 HA CYS 35 HA CYS 35 5.208 -1.747 3.834 260 HB2 CYS 35 2HB CYS 35 5.792 0.116 5.553 261 HB3 CYS 35 1HB CYS 35 6.301 -1.215 6.588 262 H SER 36 H SER 36 6.121 -3.592 3.472 263 HA SER 36 HA SER 36 6.477 -5.475 5.644 264 HB2 SER 36 2HB SER 36 5.010 -6.117 3.071 265 HB3 SER 36 1HB SER 36 5.478 -7.285 4.308 266 HG SER 36 HG SER 36 4.168 -5.195 5.371 267 H HIS 37 H HIS 37 8.481 -6.108 5.551 268 HA HIS 37 HA HIS 37 10.545 -6.695 4.892 269 HB2 HIS 37 2HB HIS 37 9.238 -7.188 2.200 270 HB3 HIS 37 1HB HIS 37 10.887 -7.651 2.604 271 HD1 HIS 37 1HD HIS 37 7.882 -9.328 2.143 272 HD2 HIS 37 2HD HIS 37 10.558 -9.179 5.315 273 HE1 HIS 37 1HE HIS 37 7.500 -11.422 3.451 274 H GLY 38 H GLY 38 9.419 -3.927 4.486 275 HA2 GLY 38 2HA GLY 38 10.555 -1.948 4.026 276 HA3 GLY 38 1HA GLY 38 11.751 -2.878 3.128 277 H ASP 39 H ASP 39 8.605 -3.704 2.290 278 HA ASP 39 HA ASP 39 8.694 -1.881 -0.001 279 HB2 ASP 39 2HB ASP 39 7.790 -4.746 0.150 280 HB3 ASP 39 1HB ASP 39 7.372 -3.722 -1.211 281 H CYS 40 H CYS 40 6.811 -0.983 -0.639 282 HA CYS 40 HA CYS 40 4.712 -0.648 1.263 283 HB2 CYS 40 2HB CYS 40 5.372 1.195 -0.180 284 HB3 CYS 40 1HB CYS 40 5.059 0.238 -1.615 285 H TYR 41 H TYR 41 2.989 -1.908 1.483 286 HA TYR 41 HA TYR 41 2.135 -3.498 -0.803 287 HB2 TYR 41 2HB TYR 41 2.373 -4.288 2.072 288 HB3 TYR 41 1HB TYR 41 1.161 -5.046 1.051 289 HD1 TYR 41 1HD TYR 41 4.836 -4.465 1.371 290 HD2 TYR 41 2HD TYR 41 1.737 -6.781 -0.404 291 HE1 TYR 41 1HE TYR 41 6.482 -6.075 0.590 292 HE2 TYR 41 2HE TYR 41 3.391 -8.382 -1.209 293 HH TYR 41 HH TYR 41 5.771 -8.554 -1.663 294 H CYS 42 H CYS 42 0.411 -2.804 -1.533 295 HA CYS 42 HA CYS 42 -1.466 -1.257 -0.006 296 HB2 CYS 42 2HB CYS 42 -1.492 -2.216 -2.853 297 HB3 CYS 42 1HB CYS 42 -2.659 -1.114 -2.144 298 H TYR 43 H TYR 43 -3.245 -2.011 0.899 299 HA TYR 43 HA TYR 43 -4.088 -4.717 0.237 300 HB2 TYR 43 2HB TYR 43 -4.439 -3.124 2.787 301 HB3 TYR 43 1HB TYR 43 -5.173 -4.699 2.492 302 HD1 TYR 43 1HD TYR 43 -3.894 -6.703 2.698 303 HD2 TYR 43 2HD TYR 43 -1.961 -2.934 2.963 304 HE1 TYR 43 1HE TYR 43 -1.864 -7.809 3.477 305 HE2 TYR 43 2HE TYR 43 0.076 -4.009 3.735 306 HH TYR 43 HH TYR 43 0.659 -7.273 3.478 307 H TYR 44 H TYR 44 -5.790 -4.841 -0.883 308 HA TYR 44 HA TYR 44 -7.649 -2.566 -1.035 309 HB2 TYR 44 2HB TYR 44 -7.134 -4.769 -3.047 310 HB3 TYR 44 1HB TYR 44 -8.242 -3.424 -3.256 311 HD1 TYR 44 1HD TYR 44 -4.831 -4.554 -3.488 312 HD2 TYR 44 2HD TYR 44 -7.315 -1.119 -3.508 313 HE1 TYR 44 1HE TYR 44 -3.020 -3.273 -4.503 314 HE2 TYR 44 2HE TYR 44 -5.542 0.191 -4.498 315 HH TYR 44 HH TYR 44 -3.012 0.091 -4.613 316 H HIS 45 H HIS 45 -9.901 -3.313 -1.593 317 HA HIS 45 HA HIS 45 -10.581 -5.688 -0.115 318 HB2 HIS 45 2HB HIS 45 -12.992 -5.026 -0.650 319 HB3 HIS 45 1HB HIS 45 -12.108 -3.903 0.358 320 HD1 HIS 45 1HD HIS 45 -12.404 -1.466 -0.342 321 HD2 HIS 45 2HD HIS 45 -13.055 -4.122 -3.479 322 HE1 HIS 45 1HE HIS 45 -13.171 -0.084 -2.267 323 H CYS 46 H CYS 46 -10.582 -7.621 -1.015 324 HA CYS 46 HA CYS 46 -11.377 -7.850 -3.802 325 HB2 CYS 46 2HB CYS 46 -9.298 -9.490 -2.323 326 HB3 CYS 46 1HB CYS 46 -9.882 -9.807 -3.939 Start of MODEL 14 1 H1 ALA 1 H ALA 1 -10.062 -9.745 8.119 2 HA ALA 1 HA ALA 1 -11.495 -7.973 6.590 3 HB1 ALA 1 1HB ALA 1 -8.810 -6.782 7.270 4 HB2 ALA 1 2HB ALA 1 -10.383 -6.113 7.721 5 HB3 ALA 1 3HB ALA 1 -9.909 -6.196 6.023 6 H LYS 2 H LYS 2 -11.059 -8.335 4.440 7 HA LYS 2 HA LYS 2 -9.234 -10.467 3.903 8 HB2 LYS 2 2HB LYS 2 -11.048 -8.831 2.122 9 HB3 LYS 2 1HB LYS 2 -10.026 -10.130 1.525 10 HG2 LYS 2 2HG LYS 2 -12.126 -10.491 3.647 11 HG3 LYS 2 1HG LYS 2 -12.403 -10.771 1.926 12 HD2 LYS 2 2HD LYS 2 -10.654 -12.462 1.901 13 HD3 LYS 2 1HD LYS 2 -10.302 -12.152 3.598 14 HE2 LYS 2 2HE LYS 2 -12.474 -12.952 4.241 15 HE3 LYS 2 1HE LYS 2 -12.946 -13.141 2.550 16 HZ1 LYS 2 1HZ LYS 2 -10.702 -14.595 3.833 17 HZ2 LYS 2 2HZ LYS 2 -11.324 -14.859 2.283 18 HZ3 LYS 2 3HZ LYS 2 -12.240 -15.232 3.635 19 H HIS 3 H HIS 3 -7.198 -9.895 4.107 20 HA HIS 3 HA HIS 3 -6.188 -7.376 3.224 21 HB2 HIS 3 2HB HIS 3 -4.750 -9.878 4.142 22 HB3 HIS 3 1HB HIS 3 -3.940 -8.385 3.684 23 HD1 HIS 3 1HD HIS 3 -6.683 -9.346 6.224 24 HD2 HIS 3 2HD HIS 3 -3.352 -6.887 5.808 25 HE1 HIS 3 1HE HIS 3 -6.395 -8.181 8.433 26 H CYS 4 H CYS 4 -6.964 -7.470 1.101 27 HA CYS 4 HA CYS 4 -5.644 -9.283 -0.741 28 HB2 CYS 4 2HB CYS 4 -8.028 -8.754 -1.026 29 HB3 CYS 4 1HB CYS 4 -7.620 -7.051 -1.160 30 H GLY 5 H GLY 5 -3.623 -8.668 -0.624 31 HA2 GLY 5 2HA GLY 5 -2.987 -5.826 -0.859 32 HA3 GLY 5 1HA GLY 5 -1.914 -7.064 -0.232 33 H LYS 6 H LYS 6 -2.162 -5.007 -2.537 34 HA LYS 6 HA LYS 6 -1.309 -6.704 -4.697 35 HB2 LYS 6 2HB LYS 6 -1.449 -3.717 -4.376 36 HB3 LYS 6 1HB LYS 6 -0.727 -4.471 -5.784 37 HG2 LYS 6 2HG LYS 6 -2.951 -5.605 -6.136 38 HG3 LYS 6 1HG LYS 6 -3.588 -4.523 -4.893 39 HD2 LYS 6 2HD LYS 6 -2.856 -2.583 -6.167 40 HD3 LYS 6 1HD LYS 6 -2.145 -3.637 -7.384 41 HE2 LYS 6 2HE LYS 6 -4.403 -4.549 -7.834 42 HE3 LYS 6 1HE LYS 6 -5.063 -3.372 -6.699 43 HZ1 LYS 6 1HZ LYS 6 -5.231 -2.564 -8.943 44 HZ2 LYS 6 2HZ LYS 6 -3.600 -2.772 -9.201 45 HZ3 LYS 6 3HZ LYS 6 -4.135 -1.592 -8.101 46 H HIS 7 H HIS 7 0.711 -7.107 -5.193 47 HA HIS 7 HA HIS 7 2.739 -6.677 -3.245 48 HB2 HIS 7 2HB HIS 7 2.495 -8.704 -4.773 49 HB3 HIS 7 1HB HIS 7 3.030 -7.686 -6.098 50 HD1 HIS 7 1HD HIS 7 5.622 -6.995 -6.073 51 HD2 HIS 7 2HD HIS 7 4.395 -9.605 -3.084 52 HE1 HIS 7 1HE HIS 7 7.722 -7.876 -5.012 53 H SER 8 H SER 8 4.706 -5.441 -3.669 54 HA SER 8 HA SER 8 4.241 -2.894 -4.684 55 HB2 SER 8 2HB SER 8 6.745 -2.669 -4.387 56 HB3 SER 8 1HB SER 8 5.870 -3.233 -2.960 57 HG SER 8 HG SER 8 7.336 -4.730 -4.825 58 H LYS 9 H LYS 9 3.635 -2.812 -6.782 59 HA LYS 9 HA LYS 9 5.004 -4.229 -8.876 60 HB2 LYS 9 2HB LYS 9 2.555 -3.608 -8.947 61 HB3 LYS 9 1HB LYS 9 3.041 -1.926 -9.084 62 HG2 LYS 9 2HG LYS 9 4.230 -2.482 -11.173 63 HG3 LYS 9 1HG LYS 9 3.616 -4.129 -11.040 64 HD2 LYS 9 2HD LYS 9 1.316 -3.252 -11.112 65 HD3 LYS 9 1HD LYS 9 1.962 -1.622 -11.314 66 HE2 LYS 9 2HE LYS 9 2.332 -3.953 -13.189 67 HE3 LYS 9 1HE LYS 9 1.336 -2.526 -13.470 68 HZ1 LYS 9 1HZ LYS 9 4.297 -2.520 -13.163 69 HZ2 LYS 9 2HZ LYS 9 3.364 -1.166 -13.480 70 HZ3 LYS 9 3HZ LYS 9 3.477 -2.396 -14.611 71 H SER 10 H SER 10 4.770 -1.026 -7.552 72 HA SER 10 HA SER 10 6.902 -0.033 -9.175 73 HB2 SER 10 2HB SER 10 6.412 2.009 -7.679 74 HB3 SER 10 1HB SER 10 5.149 1.521 -8.812 75 HG SER 10 HG SER 10 4.817 1.898 -6.310 76 H TRP 11 H TRP 11 8.918 -0.358 -8.536 77 HA TRP 11 HA TRP 11 9.433 -1.443 -5.920 78 HB2 TRP 11 2HB TRP 11 11.307 -0.853 -8.207 79 HB3 TRP 11 1HB TRP 11 11.767 -1.669 -6.714 80 HD1 TRP 11 HD TRP 11 10.454 -2.359 -10.104 81 HE1 TRP 11 1HE TRP 11 9.746 -4.828 -10.300 82 HE3 TRP 11 3HE TRP 11 10.508 -3.613 -5.155 83 HZ2 TRP 11 2HZ TRP 11 9.243 -6.996 -8.574 84 HZ3 TRP 11 3HZ TRP 11 9.897 -5.904 -4.517 85 HH2 TRP 11 HH TRP 11 9.282 -7.559 -6.203 86 H ASN 12 H ASN 12 9.219 1.587 -7.172 87 HA ASN 12 HA ASN 12 10.972 2.630 -5.097 88 HB2 ASN 12 2HB ASN 12 9.668 4.109 -7.409 89 HB3 ASN 12 1HB ASN 12 10.680 4.855 -6.184 90 HD21 ASN 12 1HD2 ASN 12 12.549 2.528 -6.149 91 HD22 ASN 12 2HD2 ASN 12 13.477 2.676 -7.585 92 H GLY 13 H GLY 13 9.589 1.913 -3.543 93 HA2 GLY 13 2HA GLY 13 7.510 3.845 -2.901 94 HA3 GLY 13 1HA GLY 13 7.044 2.141 -2.953 95 H LYS 14 H LYS 14 8.963 4.513 -1.400 96 HA LYS 14 HA LYS 14 10.577 3.016 0.248 97 HB2 LYS 14 2HB LYS 14 10.615 5.521 -0.191 98 HB3 LYS 14 1HB LYS 14 9.352 5.650 1.019 99 HG2 LYS 14 2HG LYS 14 11.433 6.178 2.065 100 HG3 LYS 14 1HG LYS 14 10.903 4.601 2.651 101 HD2 LYS 14 2HD LYS 14 12.407 3.504 1.034 102 HD3 LYS 14 1HD LYS 14 12.919 5.083 0.467 103 HE2 LYS 14 2HE LYS 14 13.272 4.078 3.285 104 HE3 LYS 14 1HE LYS 14 14.511 4.054 2.039 105 HZ1 LYS 14 1HZ LYS 14 13.224 6.502 3.143 106 HZ2 LYS 14 2HZ LYS 14 14.377 6.459 1.911 107 HZ3 LYS 14 3HZ LYS 14 14.788 5.961 3.456 108 H CYS 15 H CYS 15 10.456 2.306 2.333 109 HA CYS 15 HA CYS 15 7.958 1.219 3.073 110 HB2 CYS 15 2HB CYS 15 9.910 -0.061 3.306 111 HB3 CYS 15 1HB CYS 15 10.679 1.078 4.385 112 H PHE 16 H PHE 16 6.532 2.638 3.712 113 HA PHE 16 HA PHE 16 6.958 3.984 6.272 114 HB2 PHE 16 2HB PHE 16 5.509 4.989 3.810 115 HB3 PHE 16 1HB PHE 16 5.186 5.622 5.411 116 HD1 PHE 16 1HD PHE 16 6.758 7.059 6.503 117 HD2 PHE 16 2HD PHE 16 7.582 5.496 2.646 118 HE1 PHE 16 1HE PHE 16 8.512 8.732 6.211 119 HE2 PHE 16 2HE PHE 16 9.362 7.181 2.356 120 HZ PHE 16 HZ PHE 16 9.824 8.798 4.137 121 H HIS 17 H HIS 17 4.740 4.264 7.326 122 HA HIS 17 HA HIS 17 3.010 2.068 6.434 123 HB2 HIS 17 2HB HIS 17 3.900 1.819 8.769 124 HB3 HIS 17 1HB HIS 17 3.051 3.295 9.213 125 HD1 HIS 17 1HD HIS 17 2.502 -0.346 8.561 126 HD2 HIS 17 2HD HIS 17 0.245 3.043 9.415 127 HE1 HIS 17 1HE HIS 17 0.189 -1.172 9.103 128 H LYS 18 H LYS 18 2.680 5.175 8.146 129 HA LYS 18 HA LYS 18 -0.003 5.514 7.353 130 HB2 LYS 18 2HB LYS 18 0.882 6.568 9.362 131 HB3 LYS 18 1HB LYS 18 1.991 7.527 8.398 132 HG2 LYS 18 2HG LYS 18 0.185 8.772 7.448 133 HG3 LYS 18 1HG LYS 18 -1.008 7.726 8.227 134 HD2 LYS 18 2HD LYS 18 -0.160 8.434 10.416 135 HD3 LYS 18 1HD LYS 18 0.986 9.511 9.618 136 HE2 LYS 18 2HE LYS 18 -0.802 10.823 8.705 137 HE3 LYS 18 1HE LYS 18 -2.004 9.675 9.286 138 HZ1 LYS 18 1HZ LYS 18 -1.373 10.202 11.536 139 HZ2 LYS 18 2HZ LYS 18 -1.854 11.612 10.732 140 HZ3 LYS 18 3HZ LYS 18 -0.220 11.310 11.010 141 H LYS 19 H LYS 19 3.026 6.864 6.104 142 HA LYS 19 HA LYS 19 1.771 8.416 4.098 143 HB2 LYS 19 2HB LYS 19 4.100 8.840 4.786 144 HB3 LYS 19 1HB LYS 19 4.586 7.288 4.127 145 HG2 LYS 19 2HG LYS 19 3.987 8.049 1.880 146 HG3 LYS 19 1HG LYS 19 3.491 9.606 2.542 147 HD2 LYS 19 2HD LYS 19 5.760 10.031 3.300 148 HD3 LYS 19 1HD LYS 19 6.272 8.446 2.721 149 HE2 LYS 19 2HE LYS 19 6.912 10.174 1.128 150 HE3 LYS 19 1HE LYS 19 5.695 9.108 0.430 151 HZ1 LYS 19 1HZ LYS 19 5.249 11.417 -0.060 152 HZ2 LYS 19 2HZ LYS 19 5.179 11.802 1.566 153 HZ3 LYS 19 3HZ LYS 19 4.014 10.783 0.887 154 H CYS 20 H CYS 20 2.824 5.098 4.221 155 HA CYS 20 HA CYS 20 2.457 4.487 1.461 156 HB2 CYS 20 2HB CYS 20 3.795 3.041 2.935 157 HB3 CYS 20 1HB CYS 20 2.376 2.692 3.905 158 H ASN 21 H ASN 21 0.444 4.275 4.333 159 HA ASN 21 HA ASN 21 -1.844 3.149 3.250 160 HB2 ASN 21 2HB ASN 21 -1.516 3.411 5.653 161 HB3 ASN 21 1HB ASN 21 -1.571 5.161 5.493 162 HD21 ASN 21 1HD2 ASN 21 -3.558 6.180 5.294 163 HD22 ASN 21 2HD2 ASN 21 -5.036 5.343 5.533 164 H HIS 22 H HIS 22 -1.007 6.575 3.623 165 HA HIS 22 HA HIS 22 -3.348 7.416 2.260 166 HB2 HIS 22 2HB HIS 22 -0.862 8.927 3.017 167 HB3 HIS 22 1HB HIS 22 -2.209 9.674 2.166 168 HD1 HIS 22 1HD HIS 22 -4.544 9.722 3.539 169 HD2 HIS 22 2HD HIS 22 -1.132 8.725 5.687 170 HE1 HIS 22 1HE HIS 22 -5.139 10.038 5.948 171 H TRP 23 H TRP 23 -0.150 6.593 1.201 172 HA TRP 23 HA TRP 23 -0.184 7.733 -1.364 173 HB2 TRP 23 2HB TRP 23 1.777 6.562 -0.225 174 HB3 TRP 23 1HB TRP 23 1.000 5.040 -0.618 175 HD1 TRP 23 HD TRP 23 0.429 5.027 -3.572 176 HE1 TRP 23 1HE TRP 23 2.213 5.454 -5.383 177 HE3 TRP 23 3HE TRP 23 3.900 7.471 -0.726 178 HZ2 TRP 23 2HZ TRP 23 4.769 6.633 -5.561 179 HZ3 TRP 23 3HZ TRP 23 5.993 8.196 -1.793 180 HH2 TRP 23 HH TRP 23 6.410 7.783 -4.159 181 H CYS 24 H CYS 24 -1.027 4.471 -0.289 182 HA CYS 24 HA CYS 24 -2.137 3.601 -2.711 183 HB2 CYS 24 2HB CYS 24 -2.597 2.630 0.106 184 HB3 CYS 24 1HB CYS 24 -3.031 1.739 -1.347 185 H MET 25 H MET 25 -3.557 5.128 0.131 186 HA MET 25 HA MET 25 -6.284 4.880 -0.435 187 HB2 MET 25 2HB MET 25 -5.239 5.740 1.696 188 HB3 MET 25 1HB MET 25 -4.888 7.230 0.847 189 HG2 MET 25 2HG MET 25 -6.840 7.552 2.185 190 HG3 MET 25 1HG MET 25 -7.303 7.566 0.485 191 HE1 MET 25 1HE MET 25 -6.467 4.409 2.771 192 HE2 MET 25 2HE MET 25 -8.076 4.051 3.394 193 HE3 MET 25 3HE MET 25 -7.274 5.556 3.837 194 H GLU 26 H GLU 26 -3.901 7.252 -1.452 195 HA GLU 26 HA GLU 26 -5.763 8.900 -2.864 196 HB2 GLU 26 2HB GLU 26 -3.708 9.735 -1.767 197 HB3 GLU 26 1HB GLU 26 -2.750 8.816 -2.908 198 HG2 GLU 26 2HG GLU 26 -3.723 10.169 -4.734 199 HG3 GLU 26 1HG GLU 26 -4.551 11.139 -3.515 200 H LYS 27 H LYS 27 -3.272 6.550 -3.698 201 HA LYS 27 HA LYS 27 -3.277 6.859 -6.459 202 HB2 LYS 27 2HB LYS 27 -1.500 5.724 -5.239 203 HB3 LYS 27 1HB LYS 27 -2.597 4.421 -4.821 204 HG2 LYS 27 2HG LYS 27 -1.164 3.698 -6.614 205 HG3 LYS 27 1HG LYS 27 -2.810 3.880 -7.216 206 HD2 LYS 27 2HD LYS 27 -2.238 6.050 -8.165 207 HD3 LYS 27 1HD LYS 27 -0.589 5.886 -7.566 208 HE2 LYS 27 2HE LYS 27 -1.971 4.137 -9.605 209 HE3 LYS 27 1HE LYS 27 -0.672 5.290 -9.904 210 HZ1 LYS 27 1HZ LYS 27 0.767 3.887 -8.458 211 HZ2 LYS 27 2HZ LYS 27 0.225 3.127 -9.846 212 HZ3 LYS 27 3HZ LYS 27 -0.476 2.738 -8.385 213 H GLU 28 H GLU 28 -4.896 4.224 -4.617 214 HA GLU 28 HA GLU 28 -6.677 3.969 -6.952 215 HB2 GLU 28 2HB GLU 28 -5.310 1.799 -5.454 216 HB3 GLU 28 1HB GLU 28 -6.708 1.471 -6.440 217 HG2 GLU 28 2HG GLU 28 -5.332 2.527 -8.348 218 HG3 GLU 28 1HG GLU 28 -3.973 2.386 -7.230 219 H ASP 29 H ASP 29 -6.736 4.833 -3.900 220 HA ASP 29 HA ASP 29 -8.222 4.825 -2.189 221 HB2 ASP 29 2HB ASP 29 -9.926 5.382 -3.944 222 HB3 ASP 29 1HB ASP 29 -10.193 3.669 -4.212 223 H ALA 30 H ALA 30 -6.826 3.316 -1.345 224 HA ALA 30 HA ALA 30 -7.684 0.534 -1.416 225 HB1 ALA 30 1HB ALA 30 -5.501 0.066 -0.369 226 HB2 ALA 30 2HB ALA 30 -5.155 1.800 -0.340 227 HB3 ALA 30 3HB ALA 30 -5.343 0.959 -1.880 228 H LYS 31 H LYS 31 -7.419 -0.567 0.785 229 HA LYS 31 HA LYS 31 -9.026 0.928 2.643 230 HB2 LYS 31 2HB LYS 31 -7.990 -1.904 2.606 231 HB3 LYS 31 1HB LYS 31 -8.798 -1.235 4.014 232 HG2 LYS 31 2HG LYS 31 -10.021 -1.387 1.267 233 HG3 LYS 31 1HG LYS 31 -10.279 -2.571 2.557 234 HD2 LYS 31 2HD LYS 31 -11.218 -0.875 3.987 235 HD3 LYS 31 1HD LYS 31 -10.878 0.374 2.798 236 HE2 LYS 31 2HE LYS 31 -12.440 -0.690 1.251 237 HE3 LYS 31 1HE LYS 31 -12.769 -1.943 2.445 238 HZ1 LYS 31 1HZ LYS 31 -14.472 -0.217 2.483 239 HZ2 LYS 31 2HZ LYS 31 -13.330 0.963 2.809 240 HZ3 LYS 31 3HZ LYS 31 -13.630 -0.250 3.940 241 H TYR 32 H TYR 32 -5.814 -0.472 2.499 242 HA TYR 32 HA TYR 32 -4.784 1.585 4.098 243 HB2 TYR 32 2HB TYR 32 -3.840 -0.046 5.864 244 HB3 TYR 32 1HB TYR 32 -5.502 0.492 6.051 245 HD1 TYR 32 1HD TYR 32 -7.325 -1.058 5.757 246 HD2 TYR 32 2HD TYR 32 -3.305 -2.360 5.315 247 HE1 TYR 32 1HE TYR 32 -8.087 -3.361 5.870 248 HE2 TYR 32 2HE TYR 32 -4.025 -4.672 5.426 249 HH TYR 32 HH TYR 32 -5.971 -5.994 6.256 250 H GLY 33 H GLY 33 -2.610 1.630 4.150 251 HA2 GLY 33 2HA GLY 33 -1.305 -0.192 2.259 252 HA3 GLY 33 1HA GLY 33 -0.772 1.462 2.583 253 H SER 34 H SER 34 0.653 -1.101 2.899 254 HA SER 34 HA SER 34 1.604 -0.580 5.569 255 HB2 SER 34 2HB SER 34 0.573 -3.329 4.749 256 HB3 SER 34 1HB SER 34 1.423 -2.958 6.253 257 HG SER 34 HG SER 34 -0.567 -1.263 5.954 258 H CYS 35 H CYS 35 3.750 -1.387 5.852 259 HA CYS 35 HA CYS 35 5.130 -1.652 3.341 260 HB2 CYS 35 2HB CYS 35 6.084 -0.153 5.005 261 HB3 CYS 35 1HB CYS 35 6.138 -1.471 6.178 262 H SER 36 H SER 36 6.062 -3.470 2.609 263 HA SER 36 HA SER 36 6.455 -5.646 4.457 264 HB2 SER 36 2HB SER 36 4.221 -5.984 3.307 265 HB3 SER 36 1HB SER 36 5.082 -6.005 1.770 266 HG SER 36 HG SER 36 4.857 -8.087 2.387 267 H HIS 37 H HIS 37 8.435 -6.411 4.145 268 HA HIS 37 HA HIS 37 10.489 -6.804 3.336 269 HB2 HIS 37 2HB HIS 37 9.192 -6.533 0.603 270 HB3 HIS 37 1HB HIS 37 10.808 -7.165 0.888 271 HD1 HIS 37 1HD HIS 37 10.970 -9.647 1.638 272 HD2 HIS 37 2HD HIS 37 7.083 -8.201 1.422 273 HE1 HIS 37 1HE HIS 37 9.473 -11.650 1.890 274 H GLY 38 H GLY 38 9.299 -3.917 3.491 275 HA2 GLY 38 2HA GLY 38 10.643 -1.995 3.698 276 HA3 GLY 38 1HA GLY 38 11.758 -2.671 2.518 277 H ASP 39 H ASP 39 8.577 -3.085 1.606 278 HA ASP 39 HA ASP 39 8.644 -0.679 -0.066 279 HB2 ASP 39 2HB ASP 39 8.027 -3.493 -0.894 280 HB3 ASP 39 1HB ASP 39 7.517 -2.113 -1.856 281 H CYS 40 H CYS 40 6.636 -0.015 -0.836 282 HA CYS 40 HA CYS 40 4.586 -0.187 1.195 283 HB2 CYS 40 2HB CYS 40 5.241 1.983 0.281 284 HB3 CYS 40 1HB CYS 40 4.782 1.463 -1.331 285 H TYR 41 H TYR 41 3.105 -1.777 1.135 286 HA TYR 41 HA TYR 41 2.146 -2.774 -1.450 287 HB2 TYR 41 2HB TYR 41 2.169 -3.983 1.323 288 HB3 TYR 41 1HB TYR 41 1.160 -4.624 0.043 289 HD1 TYR 41 1HD TYR 41 4.731 -3.458 -0.136 290 HD2 TYR 41 2HD TYR 41 2.031 -6.740 -0.346 291 HE1 TYR 41 1HE TYR 41 6.572 -4.938 -0.777 292 HE2 TYR 41 2HE TYR 41 3.866 -8.220 -0.992 293 HH TYR 41 HH TYR 41 6.125 -8.097 -1.976 294 H CYS 42 H CYS 42 0.038 -2.537 -1.948 295 HA CYS 42 HA CYS 42 -1.565 -0.886 -0.123 296 HB2 CYS 42 2HB CYS 42 -1.967 -1.399 -3.081 297 HB3 CYS 42 1HB CYS 42 -2.855 -0.265 -2.086 298 H TYR 43 H TYR 43 -3.195 -1.828 0.941 299 HA TYR 43 HA TYR 43 -4.108 -4.421 -0.022 300 HB2 TYR 43 2HB TYR 43 -4.206 -3.209 2.751 301 HB3 TYR 43 1HB TYR 43 -4.924 -4.757 2.316 302 HD1 TYR 43 1HD TYR 43 -3.646 -6.707 2.282 303 HD2 TYR 43 2HD TYR 43 -1.668 -2.955 2.505 304 HE1 TYR 43 1HE TYR 43 -1.524 -7.854 2.678 305 HE2 TYR 43 2HE TYR 43 0.466 -4.095 2.887 306 HH TYR 43 HH TYR 43 0.919 -7.342 2.317 307 H TYR 44 H TYR 44 -6.027 -4.703 -0.699 308 HA TYR 44 HA TYR 44 -8.036 -2.569 -0.422 309 HB2 TYR 44 2HB TYR 44 -7.644 -4.546 -2.702 310 HB3 TYR 44 1HB TYR 44 -8.851 -3.270 -2.633 311 HD1 TYR 44 1HD TYR 44 -8.247 -0.975 -3.083 312 HD2 TYR 44 2HD TYR 44 -5.282 -4.023 -3.115 313 HE1 TYR 44 1HE TYR 44 -6.666 0.571 -4.118 314 HE2 TYR 44 2HE TYR 44 -3.698 -2.487 -4.144 315 HH TYR 44 HH TYR 44 -3.893 -0.280 -5.633 316 H HIS 45 H HIS 45 -10.296 -3.633 -0.694 317 HA HIS 45 HA HIS 45 -10.182 -6.170 0.743 318 HB2 HIS 45 2HB HIS 45 -11.453 -4.181 1.755 319 HB3 HIS 45 1HB HIS 45 -12.622 -4.417 0.455 320 HD1 HIS 45 1HD HIS 45 -14.250 -6.445 0.685 321 HD2 HIS 45 2HD HIS 45 -11.352 -6.189 3.653 322 HE1 HIS 45 1HE HIS 45 -14.901 -8.123 2.445 323 H CYS 46 H CYS 46 -10.161 -7.729 -0.700 324 HA CYS 46 HA CYS 46 -11.910 -7.553 -3.032 325 HB2 CYS 46 2HB CYS 46 -9.594 -9.433 -2.484 326 HB3 CYS 46 1HB CYS 46 -10.538 -9.370 -3.963 Start of MODEL 15 1 H1 ALA 1 H ALA 1 -11.852 -11.425 7.141 2 HA ALA 1 HA ALA 1 -13.078 -8.991 6.205 3 HB1 ALA 1 1HB ALA 1 -11.287 -7.469 6.809 4 HB2 ALA 1 2HB ALA 1 -10.484 -8.751 7.713 5 HB3 ALA 1 3HB ALA 1 -12.045 -8.131 8.259 6 H LYS 2 H LYS 2 -12.463 -8.625 4.152 7 HA LYS 2 HA LYS 2 -10.515 -10.456 3.044 8 HB2 LYS 2 2HB LYS 2 -12.401 -8.529 1.709 9 HB3 LYS 2 1HB LYS 2 -11.320 -9.625 0.868 10 HG2 LYS 2 2HG LYS 2 -12.502 -11.541 1.825 11 HG3 LYS 2 1HG LYS 2 -13.589 -10.440 2.675 12 HD2 LYS 2 2HD LYS 2 -13.270 -10.591 -0.331 13 HD3 LYS 2 1HD LYS 2 -14.565 -11.349 0.586 14 HE2 LYS 2 2HE LYS 2 -15.362 -9.187 1.333 15 HE3 LYS 2 1HE LYS 2 -14.009 -8.376 0.548 16 HZ1 LYS 2 1HZ LYS 2 -14.830 -9.071 -1.569 17 HZ2 LYS 2 2HZ LYS 2 -16.052 -8.256 -0.742 18 HZ3 LYS 2 3HZ LYS 2 -16.103 -9.931 -0.855 19 H HIS 3 H HIS 3 -8.492 -9.814 3.022 20 HA HIS 3 HA HIS 3 -7.916 -7.034 2.328 21 HB2 HIS 3 2HB HIS 3 -6.379 -8.853 4.194 22 HB3 HIS 3 1HB HIS 3 -5.788 -7.303 3.614 23 HD1 HIS 3 1HD HIS 3 -7.307 -8.675 6.491 24 HD2 HIS 3 2HD HIS 3 -7.847 -5.204 4.287 25 HE1 HIS 3 1HE HIS 3 -8.432 -7.044 8.034 26 H CYS 4 H CYS 4 -7.315 -7.050 0.305 27 HA CYS 4 HA CYS 4 -5.604 -9.202 -0.599 28 HB2 CYS 4 2HB CYS 4 -7.404 -7.268 -1.996 29 HB3 CYS 4 1HB CYS 4 -6.105 -8.012 -2.900 30 H GLY 5 H GLY 5 -3.677 -8.671 0.212 31 HA2 GLY 5 2HA GLY 5 -2.544 -6.058 0.015 32 HA3 GLY 5 1HA GLY 5 -1.709 -7.538 0.472 33 H LYS 6 H LYS 6 -2.311 -5.307 -1.954 34 HA LYS 6 HA LYS 6 -1.541 -6.944 -4.170 35 HB2 LYS 6 2HB LYS 6 -3.034 -4.903 -4.166 36 HB3 LYS 6 1HB LYS 6 -1.568 -3.942 -4.018 37 HG2 LYS 6 2HG LYS 6 -0.787 -4.914 -6.152 38 HG3 LYS 6 1HG LYS 6 -2.324 -5.783 -6.268 39 HD2 LYS 6 2HD LYS 6 -3.464 -3.538 -6.061 40 HD3 LYS 6 1HD LYS 6 -1.873 -2.822 -6.275 41 HE2 LYS 6 2HE LYS 6 -3.063 -2.875 -8.389 42 HE3 LYS 6 1HE LYS 6 -1.659 -3.936 -8.448 43 HZ1 LYS 6 1HZ LYS 6 -4.445 -4.841 -7.950 44 HZ2 LYS 6 2HZ LYS 6 -3.117 -5.849 -8.148 45 HZ3 LYS 6 3HZ LYS 6 -3.682 -4.913 -9.430 46 H HIS 7 H HIS 7 0.405 -7.057 -5.070 47 HA HIS 7 HA HIS 7 2.672 -6.579 -3.422 48 HB2 HIS 7 2HB HIS 7 2.414 -8.494 -5.087 49 HB3 HIS 7 1HB HIS 7 2.703 -7.320 -6.362 50 HD1 HIS 7 1HD HIS 7 4.476 -9.727 -4.342 51 HD2 HIS 7 2HD HIS 7 5.376 -5.996 -5.945 52 HE1 HIS 7 1HE HIS 7 6.964 -9.545 -4.315 53 H SER 8 H SER 8 4.247 -5.075 -3.600 54 HA SER 8 HA SER 8 3.686 -2.516 -4.452 55 HB2 SER 8 2HB SER 8 6.412 -3.710 -4.043 56 HB3 SER 8 1HB SER 8 5.881 -2.057 -3.722 57 HG SER 8 HG SER 8 4.440 -2.957 -2.160 58 H LYS 9 H LYS 9 3.243 -2.307 -6.626 59 HA LYS 9 HA LYS 9 5.017 -3.379 -8.626 60 HB2 LYS 9 2HB LYS 9 2.715 -1.428 -8.858 61 HB3 LYS 9 1HB LYS 9 3.616 -2.058 -10.232 62 HG2 LYS 9 2HG LYS 9 2.926 -4.332 -9.632 63 HG3 LYS 9 1HG LYS 9 2.009 -3.685 -8.275 64 HD2 LYS 9 2HD LYS 9 0.572 -2.459 -9.780 65 HD3 LYS 9 1HD LYS 9 1.538 -2.969 -11.164 66 HE2 LYS 9 2HE LYS 9 0.019 -4.813 -9.325 67 HE3 LYS 9 1HE LYS 9 -0.537 -4.287 -10.914 68 HZ1 LYS 9 1HZ LYS 9 1.889 -5.922 -10.344 69 HZ2 LYS 9 2HZ LYS 9 1.456 -5.362 -11.855 70 HZ3 LYS 9 3HZ LYS 9 0.464 -6.464 -11.057 71 H SER 10 H SER 10 4.430 -0.394 -6.997 72 HA SER 10 HA SER 10 6.707 0.780 -8.288 73 HB2 SER 10 2HB SER 10 5.944 2.765 -6.789 74 HB3 SER 10 1HB SER 10 4.925 2.328 -8.163 75 HG SER 10 HG SER 10 4.137 2.554 -5.744 76 H TRP 11 H TRP 11 8.293 -0.570 -7.407 77 HA TRP 11 HA TRP 11 8.487 -0.696 -4.495 78 HB2 TRP 11 2HB TRP 11 10.139 -2.432 -4.767 79 HB3 TRP 11 1HB TRP 11 8.830 -2.789 -5.882 80 HD1 TRP 11 HD TRP 11 12.499 -1.730 -5.791 81 HE1 TRP 11 1HE TRP 11 13.526 -2.028 -8.122 82 HE3 TRP 11 3HE TRP 11 8.265 -2.864 -8.432 83 HZ2 TRP 11 2HZ TRP 11 12.685 -2.655 -10.712 84 HZ3 TRP 11 3HZ TRP 11 8.493 -3.308 -10.848 85 HH2 TRP 11 HH TRP 11 10.654 -3.202 -11.948 86 H ASN 12 H ASN 12 9.826 0.895 -7.205 87 HA ASN 12 HA ASN 12 12.255 1.651 -5.894 88 HB2 ASN 12 2HB ASN 12 12.125 1.410 -8.376 89 HB3 ASN 12 1HB ASN 12 11.028 2.779 -8.432 90 HD21 ASN 12 1HD2 ASN 12 13.696 2.337 -9.629 91 HD22 ASN 12 2HD2 ASN 12 14.657 3.672 -9.109 92 H GLY 13 H GLY 13 12.030 2.767 -4.180 93 HA2 GLY 13 2HA GLY 13 11.702 5.419 -3.982 94 HA3 GLY 13 1HA GLY 13 10.065 4.781 -3.753 95 H LYS 14 H LYS 14 10.866 5.884 -1.510 96 HA LYS 14 HA LYS 14 12.102 3.703 -0.024 97 HB2 LYS 14 2HB LYS 14 13.041 6.039 0.163 98 HB3 LYS 14 1HB LYS 14 11.532 6.474 0.967 99 HG2 LYS 14 2HG LYS 14 13.221 6.081 2.620 100 HG3 LYS 14 1HG LYS 14 11.998 4.821 2.715 101 HD2 LYS 14 2HD LYS 14 14.183 3.816 2.943 102 HD3 LYS 14 1HD LYS 14 13.492 3.318 1.407 103 HE2 LYS 14 2HE LYS 14 15.824 3.852 1.112 104 HE3 LYS 14 1HE LYS 14 14.865 5.066 0.274 105 HZ1 LYS 14 1HZ LYS 14 16.179 5.364 2.923 106 HZ2 LYS 14 2HZ LYS 14 15.226 6.546 2.207 107 HZ3 LYS 14 3HZ LYS 14 16.669 6.073 1.484 108 H CYS 15 H CYS 15 10.957 2.537 1.251 109 HA CYS 15 HA CYS 15 8.106 2.816 1.235 110 HB2 CYS 15 2HB CYS 15 9.181 0.643 0.934 111 HB3 CYS 15 1HB CYS 15 9.866 0.759 2.549 112 H PHE 16 H PHE 16 6.889 3.703 2.719 113 HA PHE 16 HA PHE 16 7.666 3.628 5.506 114 HB2 PHE 16 2HB PHE 16 6.736 6.135 4.062 115 HB3 PHE 16 1HB PHE 16 6.737 5.949 5.809 116 HD1 PHE 16 1HD PHE 16 8.676 6.723 2.874 117 HD2 PHE 16 2HD PHE 16 8.912 5.739 7.006 118 HE1 PHE 16 1HE PHE 16 10.968 7.595 2.951 119 HE2 PHE 16 2HE PHE 16 11.202 6.607 7.087 120 HZ PHE 16 HZ PHE 16 12.238 7.541 5.061 121 H HIS 17 H HIS 17 5.908 3.445 6.848 122 HA HIS 17 HA HIS 17 3.792 1.944 5.802 123 HB2 HIS 17 2HB HIS 17 4.778 1.853 8.123 124 HB3 HIS 17 1HB HIS 17 3.833 3.283 8.511 125 HD1 HIS 17 1HD HIS 17 3.716 -0.285 8.814 126 HD2 HIS 17 2HD HIS 17 0.907 2.689 8.050 127 HE1 HIS 17 1HE HIS 17 1.478 -1.290 9.347 128 H LYS 18 H LYS 18 3.513 5.112 7.465 129 HA LYS 18 HA LYS 18 0.815 5.520 6.794 130 HB2 LYS 18 2HB LYS 18 2.929 7.553 7.426 131 HB3 LYS 18 1HB LYS 18 1.220 7.920 7.309 132 HG2 LYS 18 2HG LYS 18 0.795 6.368 9.198 133 HG3 LYS 18 1HG LYS 18 2.537 6.118 9.335 134 HD2 LYS 18 2HD LYS 18 1.152 8.797 9.576 135 HD3 LYS 18 1HD LYS 18 1.676 7.811 10.939 136 HE2 LYS 18 2HE LYS 18 3.971 8.035 10.307 137 HE3 LYS 18 1HE LYS 18 3.548 8.806 8.784 138 HZ1 LYS 18 1HZ LYS 18 3.049 9.971 11.473 139 HZ2 LYS 18 2HZ LYS 18 2.740 10.693 9.992 140 HZ3 LYS 18 3HZ LYS 18 4.323 10.364 10.436 141 H LYS 19 H LYS 19 3.761 6.496 5.198 142 HA LYS 19 HA LYS 19 2.899 8.235 3.249 143 HB2 LYS 19 2HB LYS 19 5.252 7.703 3.557 144 HB3 LYS 19 1HB LYS 19 4.951 6.046 3.051 145 HG2 LYS 19 2HG LYS 19 4.294 6.904 0.818 146 HG3 LYS 19 1HG LYS 19 4.792 8.511 1.341 147 HD2 LYS 19 2HD LYS 19 7.046 7.762 1.667 148 HD3 LYS 19 1HD LYS 19 6.582 6.090 1.332 149 HE2 LYS 19 2HE LYS 19 5.928 6.741 -0.933 150 HE3 LYS 19 1HE LYS 19 6.414 8.398 -0.585 151 HZ1 LYS 19 1HZ LYS 19 8.196 6.031 -0.542 152 HZ2 LYS 19 2HZ LYS 19 8.675 7.629 -0.270 153 HZ3 LYS 19 3HZ LYS 19 8.126 7.161 -1.789 154 H CYS 20 H CYS 20 3.363 4.740 2.771 155 HA CYS 20 HA CYS 20 2.007 4.885 0.307 156 HB2 CYS 20 2HB CYS 20 3.040 2.493 1.833 157 HB3 CYS 20 1HB CYS 20 2.441 2.471 0.169 158 H ASN 21 H ASN 21 1.003 4.287 3.563 159 HA ASN 21 HA ASN 21 -1.384 2.902 3.037 160 HB2 ASN 21 2HB ASN 21 -0.490 3.169 5.319 161 HB3 ASN 21 1HB ASN 21 -0.792 4.904 5.231 162 HD21 ASN 21 1HD2 ASN 21 -2.234 4.917 6.913 163 HD22 ASN 21 2HD2 ASN 21 -3.806 4.201 6.800 164 H HIS 22 H HIS 22 -0.861 6.358 3.633 165 HA HIS 22 HA HIS 22 -3.513 7.029 2.914 166 HB2 HIS 22 2HB HIS 22 -1.077 8.765 3.304 167 HB3 HIS 22 1HB HIS 22 -2.675 9.415 2.954 168 HD1 HIS 22 1HD HIS 22 -4.324 9.560 4.927 169 HD2 HIS 22 2HD HIS 22 -0.813 7.538 5.823 170 HE1 HIS 22 1HE HIS 22 -4.370 9.181 7.421 171 H TRP 23 H TRP 23 -0.504 6.913 1.143 172 HA TRP 23 HA TRP 23 -1.342 8.154 -1.209 173 HB2 TRP 23 2HB TRP 23 0.990 7.562 -0.952 174 HB3 TRP 23 1HB TRP 23 0.578 5.861 -0.780 175 HD1 TRP 23 HD TRP 23 0.665 4.433 -2.915 176 HE1 TRP 23 1HE TRP 23 0.909 4.901 -5.428 177 HE3 TRP 23 3HE TRP 23 0.298 9.531 -2.829 178 HZ2 TRP 23 2HZ TRP 23 0.947 7.141 -7.153 179 HZ3 TRP 23 3HZ TRP 23 0.447 10.756 -4.964 180 HH2 TRP 23 HH TRP 23 0.762 9.579 -7.072 181 H CYS 24 H CYS 24 -1.290 4.646 -0.566 182 HA CYS 24 HA CYS 24 -2.677 3.965 -2.879 183 HB2 CYS 24 2HB CYS 24 -2.262 2.522 -0.288 184 HB3 CYS 24 1HB CYS 24 -3.062 1.751 -1.642 185 H MET 25 H MET 25 -3.843 4.758 0.313 186 HA MET 25 HA MET 25 -6.491 3.919 0.146 187 HB2 MET 25 2HB MET 25 -5.398 4.663 2.190 188 HB3 MET 25 1HB MET 25 -5.323 6.302 1.571 189 HG2 MET 25 2HG MET 25 -7.782 6.384 1.559 190 HG3 MET 25 1HG MET 25 -7.819 4.759 2.245 191 HE1 MET 25 1HE MET 25 -5.285 4.885 4.244 192 HE2 MET 25 2HE MET 25 -6.835 4.143 4.643 193 HE3 MET 25 3HE MET 25 -6.116 5.327 5.733 194 H GLU 26 H GLU 26 -4.972 6.896 -0.992 195 HA GLU 26 HA GLU 26 -7.567 7.899 -1.873 196 HB2 GLU 26 2HB GLU 26 -5.872 9.331 -0.659 197 HB3 GLU 26 1HB GLU 26 -4.863 9.224 -2.092 198 HG2 GLU 26 2HG GLU 26 -6.083 11.311 -2.041 199 HG3 GLU 26 1HG GLU 26 -6.608 10.317 -3.401 200 H LYS 27 H LYS 27 -4.442 6.932 -3.124 201 HA LYS 27 HA LYS 27 -4.603 7.559 -5.812 202 HB2 LYS 27 2HB LYS 27 -2.550 6.925 -4.777 203 HB3 LYS 27 1HB LYS 27 -3.189 5.369 -4.321 204 HG2 LYS 27 2HG LYS 27 -1.553 5.178 -6.089 205 HG3 LYS 27 1HG LYS 27 -3.132 4.655 -6.651 206 HD2 LYS 27 2HD LYS 27 -3.422 6.665 -7.900 207 HD3 LYS 27 1HD LYS 27 -2.000 7.401 -7.149 208 HE2 LYS 27 2HE LYS 27 -1.512 6.600 -9.419 209 HE3 LYS 27 1HE LYS 27 -0.554 5.760 -8.208 210 HZ1 LYS 27 1HZ LYS 27 -2.136 3.860 -8.397 211 HZ2 LYS 27 2HZ LYS 27 -1.379 4.239 -9.842 212 HZ3 LYS 27 3HZ LYS 27 -2.959 4.712 -9.602 213 H GLU 28 H GLU 28 -5.418 4.409 -4.331 214 HA GLU 28 HA GLU 28 -7.038 3.822 -6.722 215 HB2 GLU 28 2HB GLU 28 -4.856 2.252 -5.458 216 HB3 GLU 28 1HB GLU 28 -6.117 1.404 -6.324 217 HG2 GLU 28 2HG GLU 28 -5.533 2.428 -8.357 218 HG3 GLU 28 1HG GLU 28 -4.598 3.684 -7.562 219 H ASP 29 H ASP 29 -7.401 4.583 -3.820 220 HA ASP 29 HA ASP 29 -8.618 4.140 -2.031 221 HB2 ASP 29 2HB ASP 29 -10.405 3.030 -4.160 222 HB3 ASP 29 1HB ASP 29 -10.865 2.887 -2.470 223 H ALA 30 H ALA 30 -6.758 2.856 -1.545 224 HA ALA 30 HA ALA 30 -7.322 0.043 -1.209 225 HB1 ALA 30 1HB ALA 30 -5.056 0.753 -1.711 226 HB2 ALA 30 2HB ALA 30 -5.124 -0.042 -0.133 227 HB3 ALA 30 3HB ALA 30 -5.008 1.720 -0.236 228 H LYS 31 H LYS 31 -7.341 -0.881 0.819 229 HA LYS 31 HA LYS 31 -8.935 0.569 2.729 230 HB2 LYS 31 2HB LYS 31 -7.635 -2.153 2.934 231 HB3 LYS 31 1HB LYS 31 -8.685 -1.472 4.164 232 HG2 LYS 31 2HG LYS 31 -10.499 -1.365 2.479 233 HG3 LYS 31 1HG LYS 31 -9.418 -2.182 1.346 234 HD2 LYS 31 2HD LYS 31 -9.311 -4.118 2.726 235 HD3 LYS 31 1HD LYS 31 -10.167 -3.291 4.027 236 HE2 LYS 31 2HE LYS 31 -12.131 -3.084 2.563 237 HE3 LYS 31 1HE LYS 31 -11.268 -3.991 1.325 238 HZ1 LYS 31 1HZ LYS 31 -11.170 -5.884 2.856 239 HZ2 LYS 31 2HZ LYS 31 -12.765 -5.398 2.594 240 HZ3 LYS 31 3HZ LYS 31 -11.996 -4.988 4.017 241 H TYR 32 H TYR 32 -5.679 -0.798 2.718 242 HA TYR 32 HA TYR 32 -4.674 1.454 4.048 243 HB2 TYR 32 2HB TYR 32 -3.805 0.369 6.047 244 HB3 TYR 32 1HB TYR 32 -5.566 0.348 6.053 245 HD1 TYR 32 1HD TYR 32 -6.719 -1.859 5.747 246 HD2 TYR 32 2HD TYR 32 -2.490 -1.569 6.075 247 HE1 TYR 32 1HE TYR 32 -6.593 -4.251 6.277 248 HE2 TYR 32 2HE TYR 32 -2.352 -3.939 6.588 249 HH TYR 32 HH TYR 32 -3.692 -5.686 7.431 250 H GLY 33 H GLY 33 -2.561 1.610 3.885 251 HA2 GLY 33 2HA GLY 33 -1.168 -0.546 2.460 252 HA3 GLY 33 1HA GLY 33 -0.683 1.148 2.388 253 H SER 34 H SER 34 0.955 -1.074 3.129 254 HA SER 34 HA SER 34 1.813 -0.108 5.721 255 HB2 SER 34 2HB SER 34 1.222 -3.028 5.168 256 HB3 SER 34 1HB SER 34 1.955 -2.384 6.636 257 HG SER 34 HG SER 34 -0.242 -1.014 6.201 258 H CYS 35 H CYS 35 4.014 -1.054 6.222 259 HA CYS 35 HA CYS 35 5.462 -1.365 3.698 260 HB2 CYS 35 2HB CYS 35 5.978 0.631 5.218 261 HB3 CYS 35 1HB CYS 35 6.607 -0.538 6.372 262 H SER 36 H SER 36 5.915 -3.429 3.326 263 HA SER 36 HA SER 36 6.429 -5.146 5.639 264 HB2 SER 36 2HB SER 36 4.320 -5.675 4.391 265 HB3 SER 36 1HB SER 36 5.285 -5.934 2.943 266 HG SER 36 HG SER 36 5.346 -7.883 3.626 267 H HIS 37 H HIS 37 8.525 -5.295 5.784 268 HA HIS 37 HA HIS 37 10.673 -5.800 5.397 269 HB2 HIS 37 2HB HIS 37 9.589 -7.231 2.959 270 HB3 HIS 37 1HB HIS 37 11.219 -7.407 3.603 271 HD1 HIS 37 1HD HIS 37 7.990 -8.963 3.746 272 HD2 HIS 37 2HD HIS 37 11.108 -8.367 6.422 273 HE1 HIS 37 1HE HIS 37 7.652 -10.659 5.592 274 H GLY 38 H GLY 38 9.537 -3.353 4.266 275 HA2 GLY 38 2HA GLY 38 10.765 -1.568 3.337 276 HA3 GLY 38 1HA GLY 38 11.807 -2.738 2.541 277 H ASP 39 H ASP 39 8.621 -3.620 2.103 278 HA ASP 39 HA ASP 39 8.479 -2.136 -0.431 279 HB2 ASP 39 2HB ASP 39 7.558 -4.937 0.208 280 HB3 ASP 39 1HB ASP 39 7.124 -4.107 -1.280 281 H CYS 40 H CYS 40 6.606 -1.065 -0.844 282 HA CYS 40 HA CYS 40 4.714 -0.795 1.305 283 HB2 CYS 40 2HB CYS 40 4.889 0.537 -1.398 284 HB3 CYS 40 1HB CYS 40 3.621 0.866 -0.227 285 H TYR 41 H TYR 41 3.369 -2.458 1.509 286 HA TYR 41 HA TYR 41 2.018 -3.473 -0.871 287 HB2 TYR 41 2HB TYR 41 2.301 -4.565 1.918 288 HB3 TYR 41 1HB TYR 41 1.061 -5.164 0.827 289 HD1 TYR 41 1HD TYR 41 4.734 -4.825 1.267 290 HD2 TYR 41 2HD TYR 41 1.580 -6.711 -0.867 291 HE1 TYR 41 1HE TYR 41 6.330 -6.405 0.306 292 HE2 TYR 41 2HE TYR 41 3.171 -8.281 -1.849 293 HH TYR 41 HH TYR 41 6.424 -8.526 -0.710 294 H CYS 42 H CYS 42 -0.049 -3.130 -1.213 295 HA CYS 42 HA CYS 42 -1.437 -1.583 0.824 296 HB2 CYS 42 2HB CYS 42 -1.538 -1.165 -2.171 297 HB3 CYS 42 1HB CYS 42 -2.491 -0.271 -0.981 298 H TYR 43 H TYR 43 -3.254 -2.325 1.480 299 HA TYR 43 HA TYR 43 -4.189 -4.821 0.342 300 HB2 TYR 43 2HB TYR 43 -4.695 -3.452 2.996 301 HB3 TYR 43 1HB TYR 43 -5.370 -5.021 2.535 302 HD1 TYR 43 1HD TYR 43 -4.034 -7.003 2.682 303 HD2 TYR 43 2HD TYR 43 -2.215 -3.205 3.285 304 HE1 TYR 43 1HE TYR 43 -2.012 -8.101 3.478 305 HE2 TYR 43 2HE TYR 43 -0.181 -4.294 4.080 306 HH TYR 43 HH TYR 43 0.442 -6.544 5.124 307 H TYR 44 H TYR 44 -5.830 -4.811 -0.956 308 HA TYR 44 HA TYR 44 -7.766 -2.599 -0.856 309 HB2 TYR 44 2HB TYR 44 -7.086 -4.482 -3.114 310 HB3 TYR 44 1HB TYR 44 -8.318 -3.230 -3.178 311 HD1 TYR 44 1HD TYR 44 -4.751 -3.941 -3.219 312 HD2 TYR 44 2HD TYR 44 -7.692 -0.894 -3.287 313 HE1 TYR 44 1HE TYR 44 -3.061 -2.346 -3.959 314 HE2 TYR 44 2HE TYR 44 -6.050 0.711 -3.995 315 HH TYR 44 HH TYR 44 -2.966 -0.251 -5.164 316 H HIS 45 H HIS 45 -9.936 -3.161 -1.522 317 HA HIS 45 HA HIS 45 -11.026 -5.382 -0.166 318 HB2 HIS 45 2HB HIS 45 -13.208 -4.641 -1.149 319 HB3 HIS 45 1HB HIS 45 -12.359 -3.345 -0.337 320 HD1 HIS 45 1HD HIS 45 -11.662 -1.299 -1.816 321 HD2 HIS 45 2HD HIS 45 -13.484 -4.373 -3.919 322 HE1 HIS 45 1HE HIS 45 -12.188 -0.354 -4.082 323 H CYS 46 H CYS 46 -10.657 -7.359 -0.823 324 HA CYS 46 HA CYS 46 -10.295 -8.287 -3.404 325 HB2 CYS 46 2HB CYS 46 -11.559 -9.778 -1.115 326 HB3 CYS 46 1HB CYS 46 -10.687 -10.464 -2.482 Start of MODEL 16 1 H1 ALA 1 H ALA 1 -9.497 -9.073 9.385 2 HA ALA 1 HA ALA 1 -11.467 -8.598 7.701 3 HB1 ALA 1 1HB ALA 1 -9.615 -6.241 7.356 4 HB2 ALA 1 2HB ALA 1 -11.271 -6.174 7.964 5 HB3 ALA 1 3HB ALA 1 -10.959 -6.660 6.295 6 H LYS 2 H LYS 2 -10.927 -8.916 5.395 7 HA LYS 2 HA LYS 2 -8.709 -10.717 5.217 8 HB2 LYS 2 2HB LYS 2 -10.665 -9.812 3.095 9 HB3 LYS 2 1HB LYS 2 -9.467 -11.079 2.891 10 HG2 LYS 2 2HG LYS 2 -11.804 -11.127 4.799 11 HG3 LYS 2 1HG LYS 2 -11.676 -12.014 3.280 12 HD2 LYS 2 2HD LYS 2 -9.706 -13.214 4.204 13 HD3 LYS 2 1HD LYS 2 -9.950 -12.362 5.729 14 HE2 LYS 2 2HE LYS 2 -11.891 -14.256 4.411 15 HE3 LYS 2 1HE LYS 2 -10.904 -14.593 5.830 16 HZ1 LYS 2 1HZ LYS 2 -12.116 -12.818 7.006 17 HZ2 LYS 2 2HZ LYS 2 -13.155 -14.031 6.462 18 HZ3 LYS 2 3HZ LYS 2 -13.083 -12.580 5.648 19 H HIS 3 H HIS 3 -6.926 -10.539 3.962 20 HA HIS 3 HA HIS 3 -6.196 -7.805 3.255 21 HB2 HIS 3 2HB HIS 3 -4.506 -10.170 4.086 22 HB3 HIS 3 1HB HIS 3 -3.847 -8.710 3.359 23 HD1 HIS 3 1HD HIS 3 -2.678 -7.511 5.216 24 HD2 HIS 3 2HD HIS 3 -6.366 -9.027 6.386 25 HE1 HIS 3 1HE HIS 3 -3.044 -6.700 7.568 26 H CYS 4 H CYS 4 -6.561 -7.537 1.178 27 HA CYS 4 HA CYS 4 -5.531 -9.589 -0.641 28 HB2 CYS 4 2HB CYS 4 -7.979 -9.161 -0.788 29 HB3 CYS 4 1HB CYS 4 -7.611 -7.476 -1.151 30 H GLY 5 H GLY 5 -3.507 -8.869 -0.776 31 HA2 GLY 5 2HA GLY 5 -3.018 -5.998 -1.053 32 HA3 GLY 5 1HA GLY 5 -1.829 -7.197 -0.597 33 H LYS 6 H LYS 6 -2.241 -5.061 -2.687 34 HA LYS 6 HA LYS 6 -1.728 -6.539 -5.140 35 HB2 LYS 6 2HB LYS 6 -3.245 -4.603 -5.156 36 HB3 LYS 6 1HB LYS 6 -1.961 -3.599 -4.509 37 HG2 LYS 6 2HG LYS 6 -0.697 -3.852 -6.565 38 HG3 LYS 6 1HG LYS 6 -1.949 -4.919 -7.212 39 HD2 LYS 6 2HD LYS 6 -3.575 -3.130 -7.090 40 HD3 LYS 6 1HD LYS 6 -2.377 -2.062 -6.363 41 HE2 LYS 6 2HE LYS 6 -2.677 -1.595 -8.745 42 HE3 LYS 6 1HE LYS 6 -1.044 -2.148 -8.393 43 HZ1 LYS 6 1HZ LYS 6 -1.613 -4.324 -9.237 44 HZ2 LYS 6 2HZ LYS 6 -2.020 -3.159 -10.393 45 HZ3 LYS 6 3HZ LYS 6 -3.215 -3.865 -9.478 46 H HIS 7 H HIS 7 0.267 -6.343 -6.242 47 HA HIS 7 HA HIS 7 2.601 -6.305 -4.731 48 HB2 HIS 7 2HB HIS 7 2.294 -7.434 -6.960 49 HB3 HIS 7 1HB HIS 7 2.338 -5.851 -7.721 50 HD1 HIS 7 1HD HIS 7 4.630 -5.215 -8.597 51 HD2 HIS 7 2HD HIS 7 4.813 -7.927 -5.446 52 HE1 HIS 7 1HE HIS 7 7.049 -5.810 -8.338 53 H SER 8 H SER 8 4.337 -4.817 -4.764 54 HA SER 8 HA SER 8 3.418 -2.078 -4.565 55 HB2 SER 8 2HB SER 8 6.036 -3.316 -3.796 56 HB3 SER 8 1HB SER 8 5.364 -1.781 -3.239 57 HG SER 8 HG SER 8 3.743 -2.894 -2.221 58 H LYS 9 H LYS 9 4.710 -0.348 -5.400 59 HA LYS 9 HA LYS 9 6.522 -1.043 -7.602 60 HB2 LYS 9 2HB LYS 9 4.810 1.390 -7.123 61 HB3 LYS 9 1HB LYS 9 6.184 1.445 -8.208 62 HG2 LYS 9 2HG LYS 9 3.789 -0.365 -8.488 63 HG3 LYS 9 1HG LYS 9 4.085 1.112 -9.408 64 HD2 LYS 9 2HD LYS 9 6.212 0.074 -10.243 65 HD3 LYS 9 1HD LYS 9 5.729 -1.425 -9.453 66 HE2 LYS 9 2HE LYS 9 4.250 -0.006 -11.669 67 HE3 LYS 9 1HE LYS 9 5.174 -1.495 -11.811 68 HZ1 LYS 9 1HZ LYS 9 2.854 -2.011 -11.658 69 HZ2 LYS 9 2HZ LYS 9 2.686 -1.097 -10.262 70 HZ3 LYS 9 3HZ LYS 9 3.586 -2.501 -10.216 71 H SER 10 H SER 10 6.699 -0.543 -4.501 72 HA SER 10 HA SER 10 8.381 1.721 -4.260 73 HB2 SER 10 2HB SER 10 8.551 0.808 -1.865 74 HB3 SER 10 1HB SER 10 6.973 1.347 -2.445 75 HG SER 10 HG SER 10 7.938 -1.334 -2.324 76 H TRP 11 H TRP 11 9.249 -1.000 -5.741 77 HA TRP 11 HA TRP 11 11.642 -1.614 -4.349 78 HB2 TRP 11 2HB TRP 11 10.418 -3.071 -6.121 79 HB3 TRP 11 1HB TRP 11 11.237 -2.054 -7.306 80 HD1 TRP 11 HD TRP 11 13.793 -2.379 -7.602 81 HE1 TRP 11 1HE TRP 11 15.460 -4.223 -6.801 82 HE3 TRP 11 3HE TRP 11 10.845 -4.680 -4.161 83 HZ2 TRP 11 2HZ TRP 11 15.474 -6.341 -4.944 84 HZ3 TRP 11 3HZ TRP 11 11.740 -6.590 -2.907 85 HH2 TRP 11 HH TRP 11 14.007 -7.398 -3.296 86 H ASN 12 H ASN 12 10.687 0.586 -6.877 87 HA ASN 12 HA ASN 12 13.299 1.857 -6.615 88 HB2 ASN 12 2HB ASN 12 11.201 2.384 -8.761 89 HB3 ASN 12 1HB ASN 12 12.735 3.227 -8.621 90 HD21 ASN 12 1HD2 ASN 12 11.132 0.430 -9.718 91 HD22 ASN 12 2HD2 ASN 12 12.506 -0.333 -10.441 92 H GLY 13 H GLY 13 12.892 2.627 -4.684 93 HA2 GLY 13 2HA GLY 13 12.140 5.000 -4.006 94 HA3 GLY 13 1HA GLY 13 10.549 4.228 -4.150 95 H LYS 14 H LYS 14 10.420 4.519 -1.718 96 HA LYS 14 HA LYS 14 11.670 2.203 -0.535 97 HB2 LYS 14 2HB LYS 14 12.959 4.346 -0.124 98 HB3 LYS 14 1HB LYS 14 11.549 4.902 0.758 99 HG2 LYS 14 2HG LYS 14 13.305 4.078 2.157 100 HG3 LYS 14 1HG LYS 14 11.804 3.181 2.395 101 HD2 LYS 14 2HD LYS 14 13.751 1.655 2.350 102 HD3 LYS 14 1HD LYS 14 12.665 1.329 1.011 103 HE2 LYS 14 2HE LYS 14 14.174 2.718 -0.445 104 HE3 LYS 14 1HE LYS 14 15.289 2.845 0.913 105 HZ1 LYS 14 1HZ LYS 14 15.462 0.395 0.878 106 HZ2 LYS 14 2HZ LYS 14 15.988 1.090 -0.555 107 HZ3 LYS 14 3HZ LYS 14 14.475 0.351 -0.489 108 H CYS 15 H CYS 15 10.477 1.472 1.334 109 HA CYS 15 HA CYS 15 7.681 1.960 1.110 110 HB2 CYS 15 2HB CYS 15 8.540 -0.266 1.702 111 HB3 CYS 15 1HB CYS 15 9.214 0.396 3.188 112 H PHE 16 H PHE 16 6.643 3.513 2.038 113 HA PHE 16 HA PHE 16 7.514 4.494 4.644 114 HB2 PHE 16 2HB PHE 16 6.407 6.114 2.323 115 HB3 PHE 16 1HB PHE 16 6.597 6.745 3.954 116 HD1 PHE 16 1HD PHE 16 8.180 6.134 0.777 117 HD2 PHE 16 2HD PHE 16 8.939 6.945 4.888 118 HE1 PHE 16 1HE PHE 16 10.445 6.871 0.211 119 HE2 PHE 16 2HE PHE 16 11.209 7.676 4.321 120 HZ PHE 16 HZ PHE 16 11.967 7.639 1.976 121 H HIS 17 H HIS 17 6.048 3.603 5.911 122 HA HIS 17 HA HIS 17 3.764 2.327 5.028 123 HB2 HIS 17 2HB HIS 17 4.896 1.788 7.153 124 HB3 HIS 17 1HB HIS 17 4.276 3.283 7.846 125 HD1 HIS 17 1HD HIS 17 2.073 3.065 9.051 126 HD2 HIS 17 2HD HIS 17 2.766 0.003 6.359 127 HE1 HIS 17 1HE HIS 17 0.156 1.449 9.340 128 H LYS 18 H LYS 18 3.822 5.404 6.820 129 HA LYS 18 HA LYS 18 1.025 5.767 6.738 130 HB2 LYS 18 2HB LYS 18 2.472 6.966 8.315 131 HB3 LYS 18 1HB LYS 18 3.190 7.860 6.984 132 HG2 LYS 18 2HG LYS 18 0.930 8.778 6.474 133 HG3 LYS 18 1HG LYS 18 0.347 8.011 7.951 134 HD2 LYS 18 2HD LYS 18 1.993 9.289 9.243 135 HD3 LYS 18 1HD LYS 18 2.539 10.064 7.753 136 HE2 LYS 18 2HE LYS 18 0.260 10.951 7.422 137 HE3 LYS 18 1HE LYS 18 -0.209 10.236 8.960 138 HZ1 LYS 18 1HZ LYS 18 1.801 12.358 8.529 139 HZ2 LYS 18 2HZ LYS 18 1.544 11.594 10.002 140 HZ3 LYS 18 3HZ LYS 18 0.306 12.517 9.304 141 H LYS 19 H LYS 19 3.611 7.044 4.716 142 HA LYS 19 HA LYS 19 2.112 8.673 3.028 143 HB2 LYS 19 2HB LYS 19 4.570 8.696 3.180 144 HB3 LYS 19 1HB LYS 19 4.621 7.122 2.404 145 HG2 LYS 19 2HG LYS 19 3.690 8.102 0.363 146 HG3 LYS 19 1HG LYS 19 3.639 9.682 1.151 147 HD2 LYS 19 2HD LYS 19 6.087 9.545 1.495 148 HD3 LYS 19 1HD LYS 19 6.100 8.026 0.606 149 HE2 LYS 19 2HE LYS 19 5.223 10.699 -0.489 150 HE3 LYS 19 1HE LYS 19 6.785 9.939 -0.766 151 HZ1 LYS 19 1HZ LYS 19 5.595 8.093 -1.887 152 HZ2 LYS 19 2HZ LYS 19 5.344 9.573 -2.632 153 HZ3 LYS 19 3HZ LYS 19 4.137 8.926 -1.683 154 H CYS 20 H CYS 20 3.193 5.308 2.481 155 HA CYS 20 HA CYS 20 1.836 5.033 0.034 156 HB2 CYS 20 2HB CYS 20 2.762 2.891 1.952 157 HB3 CYS 20 1HB CYS 20 2.212 2.632 0.299 158 H ASN 21 H ASN 21 0.862 4.334 3.370 159 HA ASN 21 HA ASN 21 -1.442 2.859 2.847 160 HB2 ASN 21 2HB ASN 21 -0.512 3.099 5.120 161 HB3 ASN 21 1HB ASN 21 -0.968 4.798 5.130 162 HD21 ASN 21 1HD2 ASN 21 -3.146 5.347 5.512 163 HD22 ASN 21 2HD2 ASN 21 -4.305 4.154 5.963 164 H HIS 22 H HIS 22 -1.068 6.351 3.288 165 HA HIS 22 HA HIS 22 -3.833 6.664 2.639 166 HB2 HIS 22 2HB HIS 22 -1.756 8.665 3.441 167 HB3 HIS 22 1HB HIS 22 -3.361 9.157 2.892 168 HD1 HIS 22 1HD HIS 22 -5.364 8.630 4.455 169 HD2 HIS 22 2HD HIS 22 -1.665 7.438 5.932 170 HE1 HIS 22 1HE HIS 22 -5.762 7.981 6.857 171 H TRP 23 H TRP 23 -0.842 7.008 0.915 172 HA TRP 23 HA TRP 23 -1.839 8.345 -1.328 173 HB2 TRP 23 2HB TRP 23 0.569 7.819 -1.066 174 HB3 TRP 23 1HB TRP 23 0.211 6.104 -1.228 175 HD1 TRP 23 HD TRP 23 0.110 5.134 -3.656 176 HE1 TRP 23 1HE TRP 23 0.366 6.149 -6.013 177 HE3 TRP 23 3HE TRP 23 0.056 10.083 -2.413 178 HZ2 TRP 23 2HZ TRP 23 0.518 8.718 -7.181 179 HZ3 TRP 23 3HZ TRP 23 0.260 11.752 -4.207 180 HH2 TRP 23 HH TRP 23 0.483 11.071 -6.536 181 H CYS 24 H CYS 24 -1.688 4.893 -0.582 182 HA CYS 24 HA CYS 24 -3.160 4.147 -2.820 183 HB2 CYS 24 2HB CYS 24 -2.474 2.750 -0.275 184 HB3 CYS 24 1HB CYS 24 -3.501 1.958 -1.457 185 H MET 25 H MET 25 -4.216 4.772 0.527 186 HA MET 25 HA MET 25 -6.859 3.918 0.156 187 HB2 MET 25 2HB MET 25 -5.736 4.388 2.366 188 HB3 MET 25 1HB MET 25 -5.960 6.100 2.044 189 HG2 MET 25 2HG MET 25 -8.367 5.783 1.972 190 HG3 MET 25 1HG MET 25 -8.158 4.061 2.287 191 HE1 MET 25 1HE MET 25 -9.677 3.934 4.372 192 HE2 MET 25 2HE MET 25 -10.154 5.584 3.997 193 HE3 MET 25 3HE MET 25 -9.701 5.151 5.647 194 H GLU 26 H GLU 26 -5.357 7.054 -0.409 195 HA GLU 26 HA GLU 26 -7.847 8.313 -1.109 196 HB2 GLU 26 2HB GLU 26 -6.116 9.566 0.037 197 HB3 GLU 26 1HB GLU 26 -4.979 9.226 -1.249 198 HG2 GLU 26 2HG GLU 26 -6.270 10.599 -2.777 199 HG3 GLU 26 1HG GLU 26 -7.466 10.899 -1.513 200 H LYS 27 H LYS 27 -4.801 7.752 -2.902 201 HA LYS 27 HA LYS 27 -5.961 8.620 -5.364 202 HB2 LYS 27 2HB LYS 27 -3.335 7.224 -4.886 203 HB3 LYS 27 1HB LYS 27 -3.822 8.088 -6.331 204 HG2 LYS 27 2HG LYS 27 -3.471 9.347 -3.624 205 HG3 LYS 27 1HG LYS 27 -2.250 9.331 -4.891 206 HD2 LYS 27 2HD LYS 27 -3.815 10.528 -6.361 207 HD3 LYS 27 1HD LYS 27 -4.974 10.606 -5.027 208 HE2 LYS 27 2HE LYS 27 -3.358 11.840 -3.686 209 HE3 LYS 27 1HE LYS 27 -2.182 11.756 -4.995 210 HZ1 LYS 27 1HZ LYS 27 -3.264 13.887 -4.981 211 HZ2 LYS 27 2HZ LYS 27 -4.786 13.176 -5.050 212 HZ3 LYS 27 3HZ LYS 27 -3.742 13.049 -6.363 213 H GLU 28 H GLU 28 -5.169 5.448 -3.945 214 HA GLU 28 HA GLU 28 -5.678 4.214 -6.548 215 HB2 GLU 28 2HB GLU 28 -4.504 3.063 -4.021 216 HB3 GLU 28 1HB GLU 28 -4.622 2.254 -5.573 217 HG2 GLU 28 2HG GLU 28 -3.035 4.762 -5.090 218 HG3 GLU 28 1HG GLU 28 -2.355 3.130 -5.087 219 H ASP 29 H ASP 29 -7.322 5.043 -3.879 220 HA ASP 29 HA ASP 29 -9.111 4.371 -2.695 221 HB2 ASP 29 2HB ASP 29 -10.224 4.633 -4.902 222 HB3 ASP 29 1HB ASP 29 -9.873 2.953 -5.277 223 H ALA 30 H ALA 30 -7.615 3.199 -1.427 224 HA ALA 30 HA ALA 30 -7.997 0.275 -1.579 225 HB1 ALA 30 1HB ALA 30 -5.666 0.903 -1.998 226 HB2 ALA 30 2HB ALA 30 -5.823 0.026 -0.476 227 HB3 ALA 30 3HB ALA 30 -5.626 1.780 -0.468 228 H LYS 31 H LYS 31 -7.677 -0.742 0.623 229 HA LYS 31 HA LYS 31 -9.393 0.694 2.484 230 HB2 LYS 31 2HB LYS 31 -8.067 -2.005 2.821 231 HB3 LYS 31 1HB LYS 31 -9.288 -1.329 3.880 232 HG2 LYS 31 2HG LYS 31 -10.844 -1.361 1.889 233 HG3 LYS 31 1HG LYS 31 -9.617 -2.327 1.064 234 HD2 LYS 31 2HD LYS 31 -10.976 -3.026 3.673 235 HD3 LYS 31 1HD LYS 31 -11.339 -3.740 2.112 236 HE2 LYS 31 2HE LYS 31 -9.128 -4.736 2.004 237 HE3 LYS 31 1HE LYS 31 -8.652 -3.919 3.492 238 HZ1 LYS 31 1HZ LYS 31 -10.831 -5.913 3.276 239 HZ2 LYS 31 2HZ LYS 31 -10.331 -5.172 4.676 240 HZ3 LYS 31 3HZ LYS 31 -9.292 -6.257 3.865 241 H TYR 32 H TYR 32 -6.149 -0.699 2.425 242 HA TYR 32 HA TYR 32 -5.005 1.389 3.930 243 HB2 TYR 32 2HB TYR 32 -4.238 -0.087 5.844 244 HB3 TYR 32 1HB TYR 32 -5.948 0.315 5.883 245 HD1 TYR 32 1HD TYR 32 -3.489 -2.392 5.404 246 HD2 TYR 32 2HD TYR 32 -7.623 -1.408 5.553 247 HE1 TYR 32 1HE TYR 32 -4.059 -4.776 5.571 248 HE2 TYR 32 2HE TYR 32 -8.185 -3.771 5.720 249 HH TYR 32 HH TYR 32 -5.925 -6.183 6.354 250 H GLY 33 H GLY 33 -2.745 1.175 3.983 251 HA2 GLY 33 2HA GLY 33 -1.689 -1.047 2.394 252 HA3 GLY 33 1HA GLY 33 -1.106 0.613 2.178 253 H SER 34 H SER 34 0.012 -2.075 3.268 254 HA SER 34 HA SER 34 1.092 -0.839 5.672 255 HB2 SER 34 2HB SER 34 -0.590 -2.668 6.205 256 HB3 SER 34 1HB SER 34 0.503 -3.804 5.419 257 HG SER 34 HG SER 34 1.329 -2.139 7.559 258 H CYS 35 H CYS 35 3.238 -2.028 6.278 259 HA CYS 35 HA CYS 35 4.726 -2.118 3.782 260 HB2 CYS 35 2HB CYS 35 5.269 -0.500 5.733 261 HB3 CYS 35 1HB CYS 35 5.909 -1.924 6.544 262 H SER 36 H SER 36 5.562 -3.950 3.118 263 HA SER 36 HA SER 36 5.789 -6.181 4.998 264 HB2 SER 36 2HB SER 36 3.730 -6.360 3.549 265 HB3 SER 36 1HB SER 36 4.786 -6.348 2.147 266 HG SER 36 HG SER 36 5.396 -8.207 4.112 267 H HIS 37 H HIS 37 7.928 -6.410 5.137 268 HA HIS 37 HA HIS 37 10.043 -7.017 4.611 269 HB2 HIS 37 2HB HIS 37 9.009 -7.499 1.794 270 HB3 HIS 37 1HB HIS 37 10.547 -8.060 2.433 271 HD1 HIS 37 1HD HIS 37 7.251 -9.255 1.774 272 HD2 HIS 37 2HD HIS 37 10.020 -9.850 4.800 273 HE1 HIS 37 1HE HIS 37 6.563 -11.376 2.919 274 H GLY 38 H GLY 38 8.864 -4.283 4.055 275 HA2 GLY 38 2HA GLY 38 10.125 -2.326 3.749 276 HA3 GLY 38 1HA GLY 38 11.265 -3.243 2.771 277 H ASP 39 H ASP 39 8.002 -3.845 2.005 278 HA ASP 39 HA ASP 39 8.022 -1.763 -0.053 279 HB2 ASP 39 2HB ASP 39 7.362 -4.660 -0.354 280 HB3 ASP 39 1HB ASP 39 6.620 -3.469 -1.417 281 H CYS 40 H CYS 40 6.021 -1.028 -0.748 282 HA CYS 40 HA CYS 40 4.120 -0.926 1.451 283 HB2 CYS 40 2HB CYS 40 4.184 0.608 -1.153 284 HB3 CYS 40 1HB CYS 40 3.088 0.890 0.192 285 H TYR 41 H TYR 41 2.854 -2.726 1.410 286 HA TYR 41 HA TYR 41 1.623 -3.444 -1.120 287 HB2 TYR 41 2HB TYR 41 1.965 -4.957 1.454 288 HB3 TYR 41 1HB TYR 41 0.702 -5.425 0.324 289 HD1 TYR 41 1HD TYR 41 1.206 -6.772 -1.547 290 HD2 TYR 41 2HD TYR 41 4.396 -4.880 0.549 291 HE1 TYR 41 1HE TYR 41 2.821 -8.004 -2.906 292 HE2 TYR 41 2HE TYR 41 6.016 -6.120 -0.807 293 HH TYR 41 HH TYR 41 6.257 -7.936 -2.251 294 H CYS 42 H CYS 42 -0.165 -2.601 -1.603 295 HA CYS 42 HA CYS 42 -1.781 -1.494 0.510 296 HB2 CYS 42 2HB CYS 42 -1.885 -1.080 -2.479 297 HB3 CYS 42 1HB CYS 42 -2.877 -0.229 -1.290 298 H TYR 43 H TYR 43 -3.579 -2.344 1.154 299 HA TYR 43 HA TYR 43 -4.435 -4.779 -0.164 300 HB2 TYR 43 2HB TYR 43 -4.926 -3.776 2.650 301 HB3 TYR 43 1HB TYR 43 -5.498 -5.313 2.001 302 HD1 TYR 43 1HD TYR 43 -2.564 -3.475 3.222 303 HD2 TYR 43 2HD TYR 43 -3.951 -7.130 1.573 304 HE1 TYR 43 1HE TYR 43 -0.469 -4.559 3.861 305 HE2 TYR 43 2HE TYR 43 -1.872 -8.216 2.211 306 HH TYR 43 HH TYR 43 0.354 -6.807 4.339 307 H TYR 44 H TYR 44 -6.276 -4.975 -1.039 308 HA TYR 44 HA TYR 44 -8.158 -2.731 -0.947 309 HB2 TYR 44 2HB TYR 44 -7.604 -4.739 -3.136 310 HB3 TYR 44 1HB TYR 44 -8.878 -3.526 -3.180 311 HD1 TYR 44 1HD TYR 44 -5.295 -4.136 -3.489 312 HD2 TYR 44 2HD TYR 44 -8.326 -1.164 -3.399 313 HE1 TYR 44 1HE TYR 44 -3.716 -2.499 -4.386 314 HE2 TYR 44 2HE TYR 44 -6.779 0.466 -4.283 315 HH TYR 44 HH TYR 44 -4.335 0.807 -4.374 316 H HIS 45 H HIS 45 -10.370 -3.555 -1.668 317 HA HIS 45 HA HIS 45 -11.109 -5.741 0.094 318 HB2 HIS 45 2HB HIS 45 -12.265 -3.500 0.234 319 HB3 HIS 45 1HB HIS 45 -12.836 -3.754 -1.405 320 HD1 HIS 45 1HD HIS 45 -15.099 -4.853 -1.589 321 HD2 HIS 45 2HD HIS 45 -13.247 -5.552 2.061 322 HE1 HIS 45 1HE HIS 45 -16.807 -6.008 -0.163 323 H CYS 46 H CYS 46 -10.864 -7.611 -0.990 324 HA CYS 46 HA CYS 46 -11.848 -7.733 -3.723 325 HB2 CYS 46 2HB CYS 46 -9.908 -9.553 -2.274 326 HB3 CYS 46 1HB CYS 46 -10.458 -9.773 -3.930 Start of MODEL 17 1 H1 ALA 1 H ALA 1 -13.719 -10.620 7.217 2 HA ALA 1 HA ALA 1 -13.382 -10.530 4.518 3 HB1 ALA 1 1HB ALA 1 -13.860 -8.562 5.935 4 HB2 ALA 1 2HB ALA 1 -12.579 -8.248 4.766 5 HB3 ALA 1 3HB ALA 1 -12.172 -8.557 6.452 6 H LYS 2 H LYS 2 -11.556 -10.067 3.117 7 HA LYS 2 HA LYS 2 -9.047 -11.174 4.174 8 HB2 LYS 2 2HB LYS 2 -10.301 -11.610 1.463 9 HB3 LYS 2 1HB LYS 2 -8.649 -12.053 1.854 10 HG2 LYS 2 2HG LYS 2 -11.104 -13.144 3.219 11 HG3 LYS 2 1HG LYS 2 -10.202 -13.956 1.938 12 HD2 LYS 2 2HD LYS 2 -8.201 -13.972 3.364 13 HD3 LYS 2 1HD LYS 2 -9.109 -13.159 4.636 14 HE2 LYS 2 2HE LYS 2 -8.941 -15.553 5.063 15 HE3 LYS 2 1HE LYS 2 -10.612 -15.066 4.811 16 HZ1 LYS 2 1HZ LYS 2 -10.498 -15.936 2.556 17 HZ2 LYS 2 2HZ LYS 2 -10.056 -17.126 3.650 18 HZ3 LYS 2 3HZ LYS 2 -8.869 -16.332 2.764 19 H HIS 3 H HIS 3 -7.386 -9.873 4.054 20 HA HIS 3 HA HIS 3 -7.639 -7.459 2.469 21 HB2 HIS 3 2HB HIS 3 -5.664 -6.628 3.749 22 HB3 HIS 3 1HB HIS 3 -6.997 -7.078 4.794 23 HD1 HIS 3 1HD HIS 3 -3.503 -8.193 3.822 24 HD2 HIS 3 2HD HIS 3 -6.462 -9.097 6.593 25 HE1 HIS 3 1HE HIS 3 -2.426 -9.718 5.505 26 H CYS 4 H CYS 4 -6.574 -7.130 0.683 27 HA CYS 4 HA CYS 4 -4.317 -8.867 0.079 28 HB2 CYS 4 2HB CYS 4 -6.675 -8.214 -1.639 29 HB3 CYS 4 1HB CYS 4 -5.125 -8.506 -2.406 30 H GLY 5 H GLY 5 -2.582 -7.769 0.003 31 HA2 GLY 5 2HA GLY 5 -2.625 -4.942 -0.661 32 HA3 GLY 5 1HA GLY 5 -1.253 -5.863 -0.041 33 H LYS 6 H LYS 6 -1.860 -4.113 -2.469 34 HA LYS 6 HA LYS 6 -1.568 -5.756 -4.727 35 HB2 LYS 6 2HB LYS 6 -0.814 -3.778 -5.955 36 HB3 LYS 6 1HB LYS 6 -2.242 -3.424 -5.008 37 HG2 LYS 6 2HG LYS 6 -0.869 -2.254 -3.373 38 HG3 LYS 6 1HG LYS 6 0.590 -2.707 -4.257 39 HD2 LYS 6 2HD LYS 6 -0.314 -1.500 -6.240 40 HD3 LYS 6 1HD LYS 6 -1.646 -0.932 -5.232 41 HE2 LYS 6 2HE LYS 6 -0.077 0.209 -3.768 42 HE3 LYS 6 1HE LYS 6 1.270 -0.441 -4.698 43 HZ1 LYS 6 1HZ LYS 6 0.461 0.807 -6.618 44 HZ2 LYS 6 2HZ LYS 6 0.847 1.812 -5.348 45 HZ3 LYS 6 3HZ LYS 6 -0.767 1.499 -5.701 46 H HIS 7 H HIS 7 0.130 -6.513 -5.814 47 HA HIS 7 HA HIS 7 2.509 -6.969 -4.279 48 HB2 HIS 7 2HB HIS 7 1.481 -8.753 -5.657 49 HB3 HIS 7 1HB HIS 7 1.761 -7.796 -7.102 50 HD1 HIS 7 1HD HIS 7 3.375 -9.352 -8.284 51 HD2 HIS 7 2HD HIS 7 4.489 -8.575 -4.362 52 HE1 HIS 7 1HE HIS 7 5.685 -10.329 -8.008 53 H SER 8 H SER 8 4.272 -5.684 -4.332 54 HA SER 8 HA SER 8 4.252 -3.487 -6.091 55 HB2 SER 8 2HB SER 8 6.354 -2.857 -4.857 56 HB3 SER 8 1HB SER 8 4.915 -3.048 -3.855 57 HG SER 8 HG SER 8 7.125 -4.085 -3.370 58 H LYS 9 H LYS 9 4.372 -4.576 -8.040 59 HA LYS 9 HA LYS 9 6.899 -5.682 -8.885 60 HB2 LYS 9 2HB LYS 9 4.544 -4.717 -10.539 61 HB3 LYS 9 1HB LYS 9 5.902 -5.668 -11.129 62 HG2 LYS 9 2HG LYS 9 5.228 -7.517 -9.633 63 HG3 LYS 9 1HG LYS 9 3.841 -6.562 -9.122 64 HD2 LYS 9 2HD LYS 9 3.161 -8.165 -10.800 65 HD3 LYS 9 1HD LYS 9 3.033 -6.535 -11.450 66 HE2 LYS 9 2HE LYS 9 3.996 -8.093 -13.082 67 HE3 LYS 9 1HE LYS 9 5.127 -6.819 -12.661 68 HZ1 LYS 9 1HZ LYS 9 6.143 -9.023 -12.776 69 HZ2 LYS 9 2HZ LYS 9 5.184 -9.577 -11.518 70 HZ3 LYS 9 3HZ LYS 9 6.325 -8.361 -11.247 71 H SER 10 H SER 10 5.178 -2.714 -8.795 72 HA SER 10 HA SER 10 7.154 -1.146 -10.120 73 HB2 SER 10 2HB SER 10 4.742 -0.459 -9.920 74 HB3 SER 10 1HB SER 10 4.939 -0.374 -8.174 75 HG SER 10 HG SER 10 5.632 1.535 -8.428 76 H TRP 11 H TRP 11 9.062 -0.760 -9.208 77 HA TRP 11 HA TRP 11 9.577 -1.631 -6.558 78 HB2 TRP 11 2HB TRP 11 11.233 -2.013 -8.292 79 HB3 TRP 11 1HB TRP 11 11.403 -0.280 -8.547 80 HD1 TRP 11 HD TRP 11 12.068 -2.919 -5.795 81 HE1 TRP 11 1HE TRP 11 14.035 -2.104 -4.357 82 HE3 TRP 11 3HE TRP 11 12.803 1.660 -7.939 83 HZ2 TRP 11 2HZ TRP 11 15.681 0.177 -4.159 84 HZ3 TRP 11 3HZ TRP 11 14.597 3.094 -7.068 85 HH2 TRP 11 HH TRP 11 16.005 2.365 -5.216 86 H ASN 12 H ASN 12 9.270 -0.563 -4.843 87 HA ASN 12 HA ASN 12 9.558 2.350 -4.810 88 HB2 ASN 12 2HB ASN 12 8.193 0.440 -2.910 89 HB3 ASN 12 1HB ASN 12 8.653 2.054 -2.404 90 HD21 ASN 12 1HD2 ASN 12 6.652 2.768 -2.055 91 HD22 ASN 12 2HD2 ASN 12 5.477 3.035 -3.294 92 H GLY 13 H GLY 13 11.338 3.157 -3.987 93 HA2 GLY 13 2HA GLY 13 13.425 1.470 -3.119 94 HA3 GLY 13 1HA GLY 13 13.407 3.229 -3.051 95 H LYS 14 H LYS 14 11.067 3.468 -1.458 96 HA LYS 14 HA LYS 14 11.926 2.267 1.053 97 HB2 LYS 14 2HB LYS 14 11.251 5.131 0.506 98 HB3 LYS 14 1HB LYS 14 10.928 4.423 2.065 99 HG2 LYS 14 2HG LYS 14 12.974 5.585 2.221 100 HG3 LYS 14 1HG LYS 14 13.342 3.869 2.234 101 HD2 LYS 14 2HD LYS 14 14.909 5.168 0.847 102 HD3 LYS 14 1HD LYS 14 14.003 3.995 -0.114 103 HE2 LYS 14 2HE LYS 14 12.595 5.627 -0.987 104 HE3 LYS 14 1HE LYS 14 13.087 6.821 0.209 105 HZ1 LYS 14 1HZ LYS 14 15.285 6.855 -0.899 106 HZ2 LYS 14 2HZ LYS 14 14.072 7.231 -2.003 107 HZ3 LYS 14 3HZ LYS 14 14.762 5.709 -2.009 108 H CYS 15 H CYS 15 10.249 2.644 2.643 109 HA CYS 15 HA CYS 15 7.570 2.781 1.585 110 HB2 CYS 15 2HB CYS 15 8.043 0.375 1.752 111 HB3 CYS 15 1HB CYS 15 8.484 0.585 3.448 112 H PHE 16 H PHE 16 6.603 4.297 2.658 113 HA PHE 16 HA PHE 16 7.179 4.564 5.497 114 HB2 PHE 16 2HB PHE 16 6.476 6.696 3.458 115 HB3 PHE 16 1HB PHE 16 6.432 6.963 5.199 116 HD1 PHE 16 1HD PHE 16 8.433 7.192 6.459 117 HD2 PHE 16 2HD PHE 16 8.645 6.381 2.290 118 HE1 PHE 16 1HE PHE 16 10.819 7.759 6.467 119 HE2 PHE 16 2HE PHE 16 11.013 6.956 2.294 120 HZ PHE 16 HZ PHE 16 12.115 7.640 4.370 121 H HIS 17 H HIS 17 5.587 3.804 6.610 122 HA HIS 17 HA HIS 17 3.277 2.829 5.437 123 HB2 HIS 17 2HB HIS 17 2.433 2.315 7.694 124 HB3 HIS 17 1HB HIS 17 4.107 1.832 7.491 125 HD1 HIS 17 1HD HIS 17 1.877 3.780 9.664 126 HD2 HIS 17 2HD HIS 17 5.963 3.540 8.933 127 HE1 HIS 17 1HE HIS 17 3.002 4.889 11.621 128 H LYS 18 H LYS 18 3.721 5.877 7.106 129 HA LYS 18 HA LYS 18 0.971 6.578 7.108 130 HB2 LYS 18 2HB LYS 18 2.613 7.785 8.493 131 HB3 LYS 18 1HB LYS 18 3.371 8.417 7.039 132 HG2 LYS 18 2HG LYS 18 1.258 9.540 6.453 133 HG3 LYS 18 1HG LYS 18 0.567 8.974 7.968 134 HD2 LYS 18 2HD LYS 18 2.220 10.245 9.214 135 HD3 LYS 18 1HD LYS 18 2.972 10.768 7.703 136 HE2 LYS 18 2HE LYS 18 0.897 11.869 7.042 137 HE3 LYS 18 1HE LYS 18 0.138 11.330 8.536 138 HZ1 LYS 18 1HZ LYS 18 2.453 13.168 8.333 139 HZ2 LYS 18 2HZ LYS 18 1.721 12.668 9.772 140 HZ3 LYS 18 3HZ LYS 18 0.861 13.620 8.670 141 H LYS 19 H LYS 19 3.617 7.254 4.877 142 HA LYS 19 HA LYS 19 2.184 8.837 3.064 143 HB2 LYS 19 2HB LYS 19 4.661 8.690 3.148 144 HB3 LYS 19 1HB LYS 19 4.558 7.052 2.523 145 HG2 LYS 19 2HG LYS 19 3.643 7.881 0.442 146 HG3 LYS 19 1HG LYS 19 3.645 9.529 1.078 147 HD2 LYS 19 2HD LYS 19 6.090 9.390 1.352 148 HD3 LYS 19 1HD LYS 19 6.063 7.778 0.643 149 HE2 LYS 19 2HE LYS 19 5.178 8.683 -1.430 150 HE3 LYS 19 1HE LYS 19 5.133 10.296 -0.725 151 HZ1 LYS 19 1HZ LYS 19 7.084 9.978 -2.114 152 HZ2 LYS 19 2HZ LYS 19 7.603 8.696 -1.158 153 HZ3 LYS 19 3HZ LYS 19 7.523 10.248 -0.515 154 H CYS 20 H CYS 20 2.921 5.373 3.067 155 HA CYS 20 HA CYS 20 1.594 4.678 0.714 156 HB2 CYS 20 2HB CYS 20 2.067 3.074 3.224 157 HB3 CYS 20 1HB CYS 20 1.413 2.391 1.740 158 H ASN 21 H ASN 21 0.392 4.883 4.026 159 HA ASN 21 HA ASN 21 -2.175 3.920 3.532 160 HB2 ASN 21 2HB ASN 21 -1.293 4.108 5.794 161 HB3 ASN 21 1HB ASN 21 -1.226 5.859 5.648 162 HD21 ASN 21 1HD2 ASN 21 -3.100 7.058 5.981 163 HD22 ASN 21 2HD2 ASN 21 -4.571 6.325 6.484 164 H HIS 22 H HIS 22 -1.093 7.301 3.805 165 HA HIS 22 HA HIS 22 -3.664 8.295 3.117 166 HB2 HIS 22 2HB HIS 22 -1.003 9.713 3.229 167 HB3 HIS 22 1HB HIS 22 -2.521 10.526 2.867 168 HD1 HIS 22 1HD HIS 22 -4.004 11.151 4.875 169 HD2 HIS 22 2HD HIS 22 -0.811 8.685 5.847 170 HE1 HIS 22 1HE HIS 22 -3.934 11.071 7.386 171 H TRP 23 H TRP 23 -0.848 7.539 1.206 172 HA TRP 23 HA TRP 23 -1.753 8.881 -1.116 173 HB2 TRP 23 2HB TRP 23 0.616 8.240 -0.787 174 HB3 TRP 23 1HB TRP 23 0.159 6.547 -0.912 175 HD1 TRP 23 HD TRP 23 0.036 5.538 -3.306 176 HE1 TRP 23 1HE TRP 23 0.334 6.478 -5.670 177 HE3 TRP 23 3HE TRP 23 0.171 10.495 -2.163 178 HZ2 TRP 23 2HZ TRP 23 0.601 9.021 -6.901 179 HZ3 TRP 23 3HZ TRP 23 0.441 12.113 -3.970 180 HH2 TRP 23 HH TRP 23 0.656 11.392 -6.300 181 H CYS 24 H CYS 24 -1.641 5.413 -0.351 182 HA CYS 24 HA CYS 24 -3.089 4.734 -2.638 183 HB2 CYS 24 2HB CYS 24 -2.223 3.258 -0.229 184 HB3 CYS 24 1HB CYS 24 -3.291 2.443 -1.350 185 H MET 25 H MET 25 -4.221 5.386 0.632 186 HA MET 25 HA MET 25 -6.783 4.278 0.328 187 HB2 MET 25 2HB MET 25 -5.866 4.976 2.495 188 HB3 MET 25 1HB MET 25 -5.957 6.659 1.997 189 HG2 MET 25 2HG MET 25 -8.399 6.462 1.834 190 HG3 MET 25 1HG MET 25 -8.289 4.789 2.375 191 HE1 MET 25 1HE MET 25 -6.961 5.196 6.040 192 HE2 MET 25 2HE MET 25 -5.934 5.050 4.621 193 HE3 MET 25 3HE MET 25 -7.395 4.069 4.755 194 H GLU 26 H GLU 26 -5.468 7.375 -0.625 195 HA GLU 26 HA GLU 26 -8.066 8.348 -1.474 196 HB2 GLU 26 2HB GLU 26 -6.430 9.888 -0.450 197 HB3 GLU 26 1HB GLU 26 -5.318 9.565 -1.774 198 HG2 GLU 26 2HG GLU 26 -7.009 10.475 -3.331 199 HG3 GLU 26 1HG GLU 26 -7.999 10.905 -1.941 200 H LYS 27 H LYS 27 -4.905 7.675 -2.934 201 HA LYS 27 HA LYS 27 -5.666 8.337 -5.529 202 HB2 LYS 27 2HB LYS 27 -3.354 8.415 -4.794 203 HB3 LYS 27 1HB LYS 27 -3.337 6.673 -4.579 204 HG2 LYS 27 2HG LYS 27 -2.201 7.317 -6.631 205 HG3 LYS 27 1HG LYS 27 -3.647 6.368 -6.985 206 HD2 LYS 27 2HD LYS 27 -4.876 8.461 -7.419 207 HD3 LYS 27 1HD LYS 27 -3.392 9.370 -7.138 208 HE2 LYS 27 2HE LYS 27 -3.835 7.290 -9.270 209 HE3 LYS 27 1HE LYS 27 -3.845 9.030 -9.524 210 HZ1 LYS 27 1HZ LYS 27 -1.501 9.078 -8.824 211 HZ2 LYS 27 2HZ LYS 27 -1.765 8.112 -10.169 212 HZ3 LYS 27 3HZ LYS 27 -1.508 7.382 -8.681 213 H GLU 28 H GLU 28 -5.485 5.118 -3.975 214 HA GLU 28 HA GLU 28 -6.699 4.127 -6.453 215 HB2 GLU 28 2HB GLU 28 -4.759 2.721 -4.641 216 HB3 GLU 28 1HB GLU 28 -5.620 1.946 -5.964 217 HG2 GLU 28 2HG GLU 28 -4.573 3.535 -7.530 218 HG3 GLU 28 1HG GLU 28 -3.661 4.213 -6.183 219 H ASP 29 H ASP 29 -7.643 5.050 -3.722 220 HA ASP 29 HA ASP 29 -9.184 4.550 -2.148 221 HB2 ASP 29 2HB ASP 29 -10.570 4.599 -4.274 222 HB3 ASP 29 1HB ASP 29 -10.433 2.851 -4.338 223 H ALA 30 H ALA 30 -7.400 3.410 -1.173 224 HA ALA 30 HA ALA 30 -7.769 0.501 -0.985 225 HB1 ALA 30 1HB ALA 30 -5.459 2.221 -0.070 226 HB2 ALA 30 2HB ALA 30 -5.502 1.247 -1.540 227 HB3 ALA 30 3HB ALA 30 -5.543 0.462 0.038 228 H LYS 31 H LYS 31 -7.389 -0.385 1.230 229 HA LYS 31 HA LYS 31 -9.080 1.027 3.092 230 HB2 LYS 31 2HB LYS 31 -7.539 -1.554 3.417 231 HB3 LYS 31 1HB LYS 31 -8.709 -0.921 4.560 232 HG2 LYS 31 2HG LYS 31 -10.428 -1.087 2.764 233 HG3 LYS 31 1HG LYS 31 -9.223 -1.916 1.777 234 HD2 LYS 31 2HD LYS 31 -9.000 -3.652 3.454 235 HD3 LYS 31 1HD LYS 31 -10.133 -2.804 4.506 236 HE2 LYS 31 2HE LYS 31 -11.835 -3.019 2.702 237 HE3 LYS 31 1HE LYS 31 -10.685 -4.046 1.844 238 HZ1 LYS 31 1HZ LYS 31 -11.803 -4.559 4.533 239 HZ2 LYS 31 2HZ LYS 31 -10.721 -5.577 3.751 240 HZ3 LYS 31 3HZ LYS 31 -12.280 -5.321 3.125 241 H TYR 32 H TYR 32 -5.728 0.025 2.799 242 HA TYR 32 HA TYR 32 -4.730 2.284 4.117 243 HB2 TYR 32 2HB TYR 32 -3.646 1.124 6.041 244 HB3 TYR 32 1HB TYR 32 -5.396 1.153 6.189 245 HD1 TYR 32 1HD TYR 32 -2.426 -0.953 5.734 246 HD2 TYR 32 2HD TYR 32 -6.665 -0.942 6.046 247 HE1 TYR 32 1HE TYR 32 -2.398 -3.375 6.116 248 HE2 TYR 32 2HE TYR 32 -6.655 -3.354 6.421 249 HH TYR 32 HH TYR 32 -3.737 -5.130 7.023 250 H GLY 33 H GLY 33 -2.381 2.202 4.150 251 HA2 GLY 33 2HA GLY 33 -1.264 0.109 2.430 252 HA3 GLY 33 1HA GLY 33 -0.754 1.805 2.334 253 H SER 34 H SER 34 0.674 -0.774 3.158 254 HA SER 34 HA SER 34 1.794 0.352 5.576 255 HB2 SER 34 2HB SER 34 -0.099 -1.240 6.217 256 HB3 SER 34 1HB SER 34 0.867 -2.534 5.518 257 HG SER 34 HG SER 34 1.155 -1.138 7.865 258 H CYS 35 H CYS 35 3.683 -1.192 6.233 259 HA CYS 35 HA CYS 35 5.214 -1.613 3.794 260 HB2 CYS 35 2HB CYS 35 6.097 -1.101 6.632 261 HB3 CYS 35 1HB CYS 35 7.180 -1.380 5.268 262 H SER 36 H SER 36 5.968 -3.519 3.278 263 HA SER 36 HA SER 36 6.308 -5.574 5.264 264 HB2 SER 36 2HB SER 36 3.974 -5.914 4.438 265 HB3 SER 36 1HB SER 36 4.574 -5.940 2.783 266 HG SER 36 HG SER 36 4.401 -8.002 3.326 267 H HIS 37 H HIS 37 8.191 -6.536 4.827 268 HA HIS 37 HA HIS 37 10.088 -7.248 3.806 269 HB2 HIS 37 2HB HIS 37 8.690 -6.726 1.154 270 HB3 HIS 37 1HB HIS 37 10.176 -7.636 1.368 271 HD1 HIS 37 1HD HIS 37 6.695 -8.179 0.827 272 HD2 HIS 37 2HD HIS 37 9.618 -9.985 3.163 273 HE1 HIS 37 1HE HIS 37 5.792 -10.450 1.432 274 H GLY 38 H GLY 38 9.115 -4.204 3.898 275 HA2 GLY 38 2HA GLY 38 10.463 -2.256 3.775 276 HA3 GLY 38 1HA GLY 38 11.581 -3.126 2.723 277 H ASP 39 H ASP 39 8.511 -3.757 1.765 278 HA ASP 39 HA ASP 39 8.578 -1.705 -0.322 279 HB2 ASP 39 2HB ASP 39 7.559 -4.510 -0.246 280 HB3 ASP 39 1HB ASP 39 6.865 -3.360 -1.370 281 H CYS 40 H CYS 40 6.571 -0.946 -1.043 282 HA CYS 40 HA CYS 40 4.805 -0.375 1.192 283 HB2 CYS 40 2HB CYS 40 5.748 1.516 -0.033 284 HB3 CYS 40 1HB CYS 40 5.103 0.884 -1.539 285 H TYR 41 H TYR 41 3.146 -1.713 1.379 286 HA TYR 41 HA TYR 41 1.891 -2.774 -1.048 287 HB2 TYR 41 2HB TYR 41 2.011 -3.851 1.763 288 HB3 TYR 41 1HB TYR 41 0.870 -4.446 0.573 289 HD1 TYR 41 1HD TYR 41 4.540 -4.081 1.247 290 HD2 TYR 41 2HD TYR 41 1.496 -6.134 -0.919 291 HE1 TYR 41 1HE TYR 41 6.153 -5.744 0.555 292 HE2 TYR 41 2HE TYR 41 3.127 -7.798 -1.632 293 HH TYR 41 HH TYR 41 5.746 -7.897 -1.903 294 H CYS 42 H CYS 42 -0.055 -2.111 -1.476 295 HA CYS 42 HA CYS 42 -1.495 -0.624 0.586 296 HB2 CYS 42 2HB CYS 42 -1.796 -0.541 -2.421 297 HB3 CYS 42 1HB CYS 42 -2.655 0.491 -1.279 298 H TYR 43 H TYR 43 -3.270 -1.464 1.397 299 HA TYR 43 HA TYR 43 -4.020 -4.082 0.402 300 HB2 TYR 43 2HB TYR 43 -4.327 -2.773 3.089 301 HB3 TYR 43 1HB TYR 43 -5.037 -4.330 2.678 302 HD1 TYR 43 1HD TYR 43 -1.813 -2.526 3.100 303 HD2 TYR 43 2HD TYR 43 -3.726 -6.294 2.665 304 HE1 TYR 43 1HE TYR 43 0.285 -3.653 3.697 305 HE2 TYR 43 2HE TYR 43 -1.634 -7.426 3.271 306 HH TYR 43 HH TYR 43 0.961 -5.888 4.665 307 H TYR 44 H TYR 44 -5.794 -4.530 -0.411 308 HA TYR 44 HA TYR 44 -8.145 -2.771 -0.163 309 HB2 TYR 44 2HB TYR 44 -7.457 -4.588 -2.500 310 HB3 TYR 44 1HB TYR 44 -8.704 -3.356 -2.445 311 HD1 TYR 44 1HD TYR 44 -8.058 -0.954 -2.617 312 HD2 TYR 44 2HD TYR 44 -5.208 -4.070 -3.047 313 HE1 TYR 44 1HE TYR 44 -6.480 0.627 -3.632 314 HE2 TYR 44 2HE TYR 44 -3.630 -2.497 -4.049 315 HH TYR 44 HH TYR 44 -3.767 -0.342 -5.307 316 H HIS 45 H HIS 45 -10.098 -4.378 -0.819 317 HA HIS 45 HA HIS 45 -9.700 -6.809 0.733 318 HB2 HIS 45 2HB HIS 45 -11.838 -5.407 0.942 319 HB3 HIS 45 1HB HIS 45 -12.240 -5.943 -0.684 320 HD1 HIS 45 1HD HIS 45 -13.297 -8.275 -0.899 321 HD2 HIS 45 2HD HIS 45 -11.787 -7.475 2.880 322 HE1 HIS 45 1HE HIS 45 -14.053 -10.168 0.569 323 H CYS 46 H CYS 46 -9.578 -8.809 -0.149 324 HA CYS 46 HA CYS 46 -8.695 -9.166 -2.779 325 HB2 CYS 46 2HB CYS 46 -9.900 -11.273 -0.990 326 HB3 CYS 46 1HB CYS 46 -8.743 -11.516 -2.295 Start of MODEL 18 1 H1 ALA 1 H ALA 1 -11.459 -10.041 8.757 2 HA ALA 1 HA ALA 1 -13.098 -8.134 7.277 3 HB1 ALA 1 1HB ALA 1 -10.392 -7.358 8.355 4 HB2 ALA 1 2HB ALA 1 -11.937 -6.655 8.834 5 HB3 ALA 1 3HB ALA 1 -11.336 -6.436 7.188 6 H LYS 2 H LYS 2 -12.761 -8.436 5.128 7 HA LYS 2 HA LYS 2 -10.624 -10.266 4.471 8 HB2 LYS 2 2HB LYS 2 -12.956 -9.342 2.795 9 HB3 LYS 2 1HB LYS 2 -11.722 -10.478 2.268 10 HG2 LYS 2 2HG LYS 2 -12.381 -11.945 4.186 11 HG3 LYS 2 1HG LYS 2 -13.736 -10.865 4.470 12 HD2 LYS 2 2HD LYS 2 -14.532 -12.704 3.172 13 HD3 LYS 2 1HD LYS 2 -14.464 -11.300 2.110 14 HE2 LYS 2 2HE LYS 2 -13.600 -13.315 1.011 15 HE3 LYS 2 1HE LYS 2 -12.352 -12.085 1.165 16 HZ1 LYS 2 1HZ LYS 2 -11.531 -14.290 1.752 17 HZ2 LYS 2 2HZ LYS 2 -12.665 -14.428 2.985 18 HZ3 LYS 2 3HZ LYS 2 -11.463 -13.270 3.074 19 H HIS 3 H HIS 3 -8.876 -9.679 3.536 20 HA HIS 3 HA HIS 3 -8.777 -7.269 1.981 21 HB2 HIS 3 2HB HIS 3 -6.811 -6.398 3.189 22 HB3 HIS 3 1HB HIS 3 -8.244 -6.399 4.211 23 HD1 HIS 3 1HD HIS 3 -4.753 -7.100 4.403 24 HD2 HIS 3 2HD HIS 3 -8.167 -8.899 5.941 25 HE1 HIS 3 1HE HIS 3 -3.978 -8.515 6.312 26 H CYS 4 H CYS 4 -7.422 -7.449 0.378 27 HA CYS 4 HA CYS 4 -5.689 -9.778 0.335 28 HB2 CYS 4 2HB CYS 4 -7.380 -8.499 -1.777 29 HB3 CYS 4 1HB CYS 4 -6.000 -9.481 -2.234 30 H GLY 5 H GLY 5 -3.608 -9.467 -0.356 31 HA2 GLY 5 2HA GLY 5 -2.792 -6.668 -0.201 32 HA3 GLY 5 1HA GLY 5 -1.773 -8.062 0.120 33 H LYS 6 H LYS 6 -1.911 -5.636 -1.809 34 HA LYS 6 HA LYS 6 -1.016 -7.131 -4.167 35 HB2 LYS 6 2HB LYS 6 -2.941 -5.645 -4.593 36 HB3 LYS 6 1HB LYS 6 -2.032 -4.298 -3.914 37 HG2 LYS 6 2HG LYS 6 -0.355 -4.612 -5.744 38 HG3 LYS 6 1HG LYS 6 -1.442 -5.807 -6.452 39 HD2 LYS 6 2HD LYS 6 -3.187 -4.105 -6.657 40 HD3 LYS 6 1HD LYS 6 -2.111 -2.917 -5.920 41 HE2 LYS 6 2HE LYS 6 -2.093 -2.624 -8.304 42 HE3 LYS 6 1HE LYS 6 -0.529 -3.242 -7.783 43 HZ1 LYS 6 1HZ LYS 6 -1.283 -5.472 -8.501 44 HZ2 LYS 6 2HZ LYS 6 -1.204 -4.360 -9.736 45 HZ3 LYS 6 3HZ LYS 6 -2.710 -4.780 -9.091 46 H HIS 7 H HIS 7 1.033 -6.752 -4.743 47 HA HIS 7 HA HIS 7 2.628 -5.167 -2.914 48 HB2 HIS 7 2HB HIS 7 3.394 -7.458 -3.414 49 HB3 HIS 7 1HB HIS 7 3.468 -7.065 -5.126 50 HD1 HIS 7 1HD HIS 7 5.836 -6.840 -5.780 51 HD2 HIS 7 2HD HIS 7 5.137 -5.323 -1.988 52 HE1 HIS 7 1HE HIS 7 8.042 -5.874 -4.994 53 H SER 8 H SER 8 3.652 -3.355 -3.483 54 HA SER 8 HA SER 8 2.688 -1.902 -5.720 55 HB2 SER 8 2HB SER 8 4.976 -1.280 -3.851 56 HB3 SER 8 1HB SER 8 4.138 -0.133 -4.899 57 HG SER 8 HG SER 8 3.119 -1.536 -2.660 58 H LYS 9 H LYS 9 3.845 -1.180 -7.520 59 HA LYS 9 HA LYS 9 5.649 -2.990 -8.705 60 HB2 LYS 9 2HB LYS 9 4.046 -1.239 -9.800 61 HB3 LYS 9 1HB LYS 9 5.333 -0.090 -9.511 62 HG2 LYS 9 2HG LYS 9 5.584 -2.582 -11.200 63 HG3 LYS 9 1HG LYS 9 5.269 -0.970 -11.818 64 HD2 LYS 9 2HD LYS 9 7.431 -0.209 -11.010 65 HD3 LYS 9 1HD LYS 9 7.732 -1.786 -10.275 66 HE2 LYS 9 2HE LYS 9 7.345 -1.257 -13.216 67 HE3 LYS 9 1HE LYS 9 8.894 -1.528 -12.422 68 HZ1 LYS 9 1HZ LYS 9 6.662 -3.492 -12.597 69 HZ2 LYS 9 2HZ LYS 9 8.121 -3.756 -11.803 70 HZ3 LYS 9 3HZ LYS 9 8.102 -3.538 -13.463 71 H SER 10 H SER 10 5.996 0.218 -7.272 72 HA SER 10 HA SER 10 7.617 1.359 -6.366 73 HB2 SER 10 2HB SER 10 8.950 -1.320 -5.925 74 HB3 SER 10 1HB SER 10 9.344 0.184 -5.090 75 HG SER 10 HG SER 10 7.650 -1.567 -4.301 76 H TRP 11 H TRP 11 8.098 2.428 -8.202 77 HA TRP 11 HA TRP 11 10.132 1.530 -10.020 78 HB2 TRP 11 2HB TRP 11 8.724 4.195 -9.715 79 HB3 TRP 11 1HB TRP 11 9.921 3.864 -10.966 80 HD1 TRP 11 HD TRP 11 9.217 2.150 -12.892 81 HE1 TRP 11 1HE TRP 11 6.941 1.431 -13.795 82 HE3 TRP 11 3HE TRP 11 6.292 3.765 -9.024 83 HZ2 TRP 11 2HZ TRP 11 4.218 1.536 -12.970 84 HZ3 TRP 11 3HZ TRP 11 3.866 3.420 -9.161 85 HH2 TRP 11 HH TRP 11 2.854 2.331 -11.094 86 H ASN 12 H ASN 12 9.821 3.995 -7.541 87 HA ASN 12 HA ASN 12 12.298 3.458 -6.401 88 HB2 ASN 12 2HB ASN 12 13.170 4.766 -8.379 89 HB3 ASN 12 1HB ASN 12 12.226 6.147 -7.817 90 HD21 ASN 12 1HD2 ASN 12 14.055 7.408 -7.456 91 HD22 ASN 12 2HD2 ASN 12 15.144 7.093 -6.151 92 H GLY 13 H GLY 13 11.122 3.353 -4.615 93 HA2 GLY 13 2HA GLY 13 10.369 5.884 -3.449 94 HA3 GLY 13 1HA GLY 13 9.100 4.669 -3.612 95 H LYS 14 H LYS 14 10.086 5.665 -1.151 96 HA LYS 14 HA LYS 14 11.556 3.350 -0.145 97 HB2 LYS 14 2HB LYS 14 12.388 5.771 0.209 98 HB3 LYS 14 1HB LYS 14 11.032 5.934 1.313 99 HG2 LYS 14 2HG LYS 14 13.078 5.464 2.525 100 HG3 LYS 14 1HG LYS 14 11.941 4.124 2.693 101 HD2 LYS 14 2HD LYS 14 13.136 2.826 1.059 102 HD3 LYS 14 1HD LYS 14 14.177 4.195 0.667 103 HE2 LYS 14 2HE LYS 14 15.129 4.107 2.904 104 HE3 LYS 14 1HE LYS 14 14.052 2.778 3.324 105 HZ1 LYS 14 1HZ LYS 14 15.125 1.370 1.781 106 HZ2 LYS 14 2HZ LYS 14 16.361 2.120 2.648 107 HZ3 LYS 14 3HZ LYS 14 15.996 2.627 1.090 108 H CYS 15 H CYS 15 10.598 2.099 1.453 109 HA CYS 15 HA CYS 15 7.738 2.315 1.436 110 HB2 CYS 15 2HB CYS 15 8.863 0.153 1.073 111 HB3 CYS 15 1HB CYS 15 9.475 0.220 2.722 112 H PHE 16 H PHE 16 6.672 3.398 2.845 113 HA PHE 16 HA PHE 16 7.391 3.251 5.671 114 HB2 PHE 16 2HB PHE 16 6.483 5.766 4.227 115 HB3 PHE 16 1HB PHE 16 6.678 5.599 5.957 116 HD1 PHE 16 1HD PHE 16 9.077 4.972 6.764 117 HD2 PHE 16 2HD PHE 16 8.181 6.662 2.966 118 HE1 PHE 16 1HE PHE 16 11.378 5.806 6.597 119 HE2 PHE 16 2HE PHE 16 10.481 7.496 2.789 120 HZ PHE 16 HZ PHE 16 12.089 7.068 4.606 121 H HIS 17 H HIS 17 5.537 3.152 6.981 122 HA HIS 17 HA HIS 17 3.257 2.036 5.824 123 HB2 HIS 17 2HB HIS 17 3.870 3.036 8.570 124 HB3 HIS 17 1HB HIS 17 2.207 2.654 8.159 125 HD1 HIS 17 1HD HIS 17 5.504 1.026 8.898 126 HD2 HIS 17 2HD HIS 17 1.678 -0.030 7.698 127 HE1 HIS 17 1HE HIS 17 5.379 -1.473 9.121 128 H LYS 18 H LYS 18 3.747 5.328 7.041 129 HA LYS 18 HA LYS 18 1.127 6.173 6.389 130 HB2 LYS 18 2HB LYS 18 3.644 7.810 6.720 131 HB3 LYS 18 1HB LYS 18 2.037 8.491 6.547 132 HG2 LYS 18 2HG LYS 18 2.949 6.697 8.789 133 HG3 LYS 18 1HG LYS 18 2.746 8.449 8.879 134 HD2 LYS 18 2HD LYS 18 0.367 8.193 8.376 135 HD3 LYS 18 1HD LYS 18 0.570 6.445 8.284 136 HE2 LYS 18 2HE LYS 18 1.291 6.416 10.622 137 HE3 LYS 18 1HE LYS 18 1.035 8.159 10.717 138 HZ1 LYS 18 1HZ LYS 18 -1.311 7.802 10.238 139 HZ2 LYS 18 2HZ LYS 18 -0.866 6.861 11.581 140 HZ3 LYS 18 3HZ LYS 18 -1.050 6.157 10.087 141 H LYS 19 H LYS 19 4.081 6.057 4.583 142 HA LYS 19 HA LYS 19 3.227 7.570 2.371 143 HB2 LYS 19 2HB LYS 19 5.602 7.036 2.751 144 HB3 LYS 19 1HB LYS 19 5.260 5.334 2.497 145 HG2 LYS 19 2HG LYS 19 6.338 6.374 0.547 146 HG3 LYS 19 1HG LYS 19 4.741 5.731 0.169 147 HD2 LYS 19 2HD LYS 19 5.082 7.918 -0.872 148 HD3 LYS 19 1HD LYS 19 3.791 7.987 0.321 149 HE2 LYS 19 2HE LYS 19 5.412 8.924 1.951 150 HE3 LYS 19 1HE LYS 19 6.639 8.930 0.683 151 HZ1 LYS 19 1HZ LYS 19 5.235 10.419 -0.588 152 HZ2 LYS 19 2HZ LYS 19 5.591 11.089 0.911 153 HZ3 LYS 19 3HZ LYS 19 4.075 10.409 0.624 154 H CYS 20 H CYS 20 3.309 4.052 2.889 155 HA CYS 20 HA CYS 20 2.052 3.370 0.494 156 HB2 CYS 20 2HB CYS 20 2.204 1.899 3.119 157 HB3 CYS 20 1HB CYS 20 1.569 1.198 1.634 158 H ASN 21 H ASN 21 0.699 4.095 3.683 159 HA ASN 21 HA ASN 21 -1.919 3.309 2.966 160 HB2 ASN 21 2HB ASN 21 -1.124 3.492 5.325 161 HB3 ASN 21 1HB ASN 21 -1.148 5.246 5.152 162 HD21 ASN 21 1HD2 ASN 21 -3.158 6.322 5.063 163 HD22 ASN 21 2HD2 ASN 21 -4.613 5.525 5.455 164 H HIS 22 H HIS 22 -0.425 6.555 3.243 165 HA HIS 22 HA HIS 22 -2.743 7.854 2.314 166 HB2 HIS 22 2HB HIS 22 0.096 8.787 2.590 167 HB3 HIS 22 1HB HIS 22 -1.143 9.812 1.877 168 HD1 HIS 22 1HD HIS 22 -3.065 10.629 3.492 169 HD2 HIS 22 2HD HIS 22 0.030 8.535 5.314 170 HE1 HIS 22 1HE HIS 22 -3.256 11.125 5.970 171 H TRP 23 H TRP 23 -0.043 6.451 0.597 172 HA TRP 23 HA TRP 23 -0.802 7.602 -1.881 173 HB2 TRP 23 2HB TRP 23 1.442 6.632 -1.612 174 HB3 TRP 23 1HB TRP 23 0.739 5.047 -1.318 175 HD1 TRP 23 HD TRP 23 -0.174 3.690 -3.448 176 HE1 TRP 23 1HE TRP 23 0.243 3.955 -5.980 177 HE3 TRP 23 3HE TRP 23 1.841 8.385 -3.471 178 HZ2 TRP 23 2HZ TRP 23 1.282 5.871 -7.737 179 HZ3 TRP 23 3HZ TRP 23 2.516 9.356 -5.627 180 HH2 TRP 23 HH TRP 23 2.241 8.121 -7.712 181 H CYS 24 H CYS 24 -1.216 4.304 -0.639 182 HA CYS 24 HA CYS 24 -2.848 3.710 -2.808 183 HB2 CYS 24 2HB CYS 24 -2.114 2.154 -0.380 184 HB3 CYS 24 1HB CYS 24 -3.232 1.497 -1.568 185 H MET 25 H MET 25 -3.884 4.947 0.349 186 HA MET 25 HA MET 25 -6.522 3.818 -0.117 187 HB2 MET 25 2HB MET 25 -5.644 3.913 2.201 188 HB3 MET 25 1HB MET 25 -5.550 5.663 2.088 189 HG2 MET 25 2HG MET 25 -7.988 5.768 1.809 190 HG3 MET 25 1HG MET 25 -8.069 4.015 1.955 191 HE1 MET 25 1HE MET 25 -9.675 5.225 5.305 192 HE2 MET 25 2HE MET 25 -9.870 4.211 3.877 193 HE3 MET 25 3HE MET 25 -9.828 5.967 3.712 194 H GLU 26 H GLU 26 -4.790 6.781 -0.357 195 HA GLU 26 HA GLU 26 -7.194 8.243 -0.903 196 HB2 GLU 26 2HB GLU 26 -4.325 9.045 -0.685 197 HB3 GLU 26 1HB GLU 26 -5.594 10.161 -1.124 198 HG2 GLU 26 2HG GLU 26 -6.720 9.472 1.078 199 HG3 GLU 26 1HG GLU 26 -5.182 8.713 1.482 200 H LYS 27 H LYS 27 -4.505 6.903 -2.688 201 HA LYS 27 HA LYS 27 -5.444 8.175 -5.135 202 HB2 LYS 27 2HB LYS 27 -3.117 8.383 -4.908 203 HB3 LYS 27 1HB LYS 27 -2.930 6.727 -4.370 204 HG2 LYS 27 2HG LYS 27 -2.028 6.958 -6.567 205 HG3 LYS 27 1HG LYS 27 -3.473 5.958 -6.638 206 HD2 LYS 27 2HD LYS 27 -4.743 7.946 -7.384 207 HD3 LYS 27 1HD LYS 27 -3.233 8.860 -7.431 208 HE2 LYS 27 2HE LYS 27 -3.997 6.446 -9.063 209 HE3 LYS 27 1HE LYS 27 -3.646 8.074 -9.641 210 HZ1 LYS 27 1HZ LYS 27 -1.769 6.649 -10.037 211 HZ2 LYS 27 2HZ LYS 27 -1.731 6.163 -8.443 212 HZ3 LYS 27 3HZ LYS 27 -1.331 7.754 -8.841 213 H GLU 28 H GLU 28 -4.825 4.841 -3.900 214 HA GLU 28 HA GLU 28 -5.856 3.791 -6.413 215 HB2 GLU 28 2HB GLU 28 -4.712 2.405 -3.991 216 HB3 GLU 28 1HB GLU 28 -5.061 1.661 -5.541 217 HG2 GLU 28 2HG GLU 28 -3.006 3.822 -5.090 218 HG3 GLU 28 1HG GLU 28 -2.656 2.098 -5.168 219 H ASP 29 H ASP 29 -6.943 4.789 -3.504 220 HA ASP 29 HA ASP 29 -8.685 4.533 -2.141 221 HB2 ASP 29 2HB ASP 29 -9.950 5.028 -4.245 222 HB3 ASP 29 1HB ASP 29 -10.084 3.300 -4.543 223 H ALA 30 H ALA 30 -6.732 2.622 -2.168 224 HA ALA 30 HA ALA 30 -7.757 -0.005 -1.803 225 HB1 ALA 30 1HB ALA 30 -5.375 0.401 -2.245 226 HB2 ALA 30 2HB ALA 30 -5.593 -0.456 -0.720 227 HB3 ALA 30 3HB ALA 30 -5.242 1.273 -0.718 228 H LYS 31 H LYS 31 -7.710 -1.046 0.313 229 HA LYS 31 HA LYS 31 -9.348 0.339 2.182 230 HB2 LYS 31 2HB LYS 31 -7.735 -2.184 2.586 231 HB3 LYS 31 1HB LYS 31 -8.947 -1.556 3.693 232 HG2 LYS 31 2HG LYS 31 -10.657 -1.847 1.941 233 HG3 LYS 31 1HG LYS 31 -9.419 -2.526 0.888 234 HD2 LYS 31 2HD LYS 31 -10.742 -4.277 1.982 235 HD3 LYS 31 1HD LYS 31 -9.046 -4.351 2.450 236 HE2 LYS 31 2HE LYS 31 -10.547 -4.701 4.354 237 HE3 LYS 31 1HE LYS 31 -9.545 -3.257 4.511 238 HZ1 LYS 31 1HZ LYS 31 -11.466 -1.906 3.862 239 HZ2 LYS 31 2HZ LYS 31 -11.813 -2.825 5.208 240 HZ3 LYS 31 3HZ LYS 31 -12.423 -3.283 3.713 241 H TYR 32 H TYR 32 -5.965 -0.599 2.142 242 HA TYR 32 HA TYR 32 -5.078 1.698 3.416 243 HB2 TYR 32 2HB TYR 32 -4.193 0.652 5.507 244 HB3 TYR 32 1HB TYR 32 -5.945 0.802 5.489 245 HD1 TYR 32 1HD TYR 32 -7.339 -1.291 5.304 246 HD2 TYR 32 2HD TYR 32 -3.089 -1.440 5.643 247 HE1 TYR 32 1HE TYR 32 -7.475 -3.627 5.981 248 HE2 TYR 32 2HE TYR 32 -3.228 -3.786 6.304 249 HH TYR 32 HH TYR 32 -4.775 -5.325 7.236 250 H GLY 33 H GLY 33 -2.694 1.455 3.945 251 HA2 GLY 33 2HA GLY 33 -1.478 -0.635 2.295 252 HA3 GLY 33 1HA GLY 33 -0.979 1.053 2.131 253 H SER 34 H SER 34 0.457 -1.431 3.105 254 HA SER 34 HA SER 34 1.472 -0.195 5.515 255 HB2 SER 34 2HB SER 34 0.550 -3.081 5.384 256 HB3 SER 34 1HB SER 34 1.420 -2.345 6.732 257 HG SER 34 HG SER 34 -0.643 -0.795 6.134 258 H CYS 35 H CYS 35 3.535 -1.449 6.221 259 HA CYS 35 HA CYS 35 5.003 -2.005 3.753 260 HB2 CYS 35 2HB CYS 35 5.602 0.032 5.223 261 HB3 CYS 35 1HB CYS 35 6.179 -1.142 6.398 262 H SER 36 H SER 36 5.939 -3.970 3.584 263 HA SER 36 HA SER 36 6.097 -5.646 5.974 264 HB2 SER 36 2HB SER 36 4.058 -6.278 4.731 265 HB3 SER 36 1HB SER 36 5.009 -6.476 3.263 266 HG SER 36 HG SER 36 4.556 -8.446 4.392 267 H HIS 37 H HIS 37 8.200 -5.947 6.232 268 HA HIS 37 HA HIS 37 10.358 -6.590 5.904 269 HB2 HIS 37 2HB HIS 37 9.345 -7.634 3.239 270 HB3 HIS 37 1HB HIS 37 10.985 -7.866 3.814 271 HD1 HIS 37 1HD HIS 37 11.380 -9.908 5.244 272 HD2 HIS 37 2HD HIS 37 7.349 -8.983 4.833 273 HE1 HIS 37 1HE HIS 37 10.122 -11.853 6.228 274 H GLY 38 H GLY 38 9.233 -3.981 4.918 275 HA2 GLY 38 2HA GLY 38 10.368 -2.096 4.159 276 HA3 GLY 38 1HA GLY 38 11.629 -3.141 3.507 277 H ASP 39 H ASP 39 8.709 -4.378 2.583 278 HA ASP 39 HA ASP 39 8.774 -2.914 0.057 279 HB2 ASP 39 2HB ASP 39 7.940 -5.750 0.647 280 HB3 ASP 39 1HB ASP 39 7.517 -4.942 -0.853 281 H CYS 40 H CYS 40 6.907 -2.184 -0.820 282 HA CYS 40 HA CYS 40 4.970 -1.490 1.206 283 HB2 CYS 40 2HB CYS 40 5.994 0.233 -0.250 284 HB3 CYS 40 1HB CYS 40 5.221 -0.515 -1.641 285 H TYR 41 H TYR 41 3.130 -2.522 1.475 286 HA TYR 41 HA TYR 41 1.952 -3.960 -0.786 287 HB2 TYR 41 2HB TYR 41 2.185 -4.764 2.104 288 HB3 TYR 41 1HB TYR 41 0.923 -5.423 1.081 289 HD1 TYR 41 1HD TYR 41 1.350 -7.256 -0.287 290 HD2 TYR 41 2HD TYR 41 4.665 -5.109 1.323 291 HE1 TYR 41 1HE TYR 41 2.866 -8.975 -1.119 292 HE2 TYR 41 2HE TYR 41 6.172 -6.819 0.498 293 HH TYR 41 HH TYR 41 6.135 -9.151 -0.152 294 H CYS 42 H CYS 42 0.020 -3.334 -1.324 295 HA CYS 42 HA CYS 42 -1.448 -1.661 0.565 296 HB2 CYS 42 2HB CYS 42 -1.561 -1.698 -2.458 297 HB3 CYS 42 1HB CYS 42 -2.514 -0.644 -1.411 298 H TYR 43 H TYR 43 -3.444 -2.256 1.137 299 HA TYR 43 HA TYR 43 -4.225 -4.898 0.211 300 HB2 TYR 43 2HB TYR 43 -4.760 -3.444 2.786 301 HB3 TYR 43 1HB TYR 43 -5.525 -4.970 2.348 302 HD1 TYR 43 1HD TYR 43 -2.408 -3.351 3.395 303 HD2 TYR 43 2HD TYR 43 -4.229 -7.027 2.281 304 HE1 TYR 43 1HE TYR 43 -0.498 -4.568 4.313 305 HE2 TYR 43 2HE TYR 43 -2.324 -8.256 3.205 306 HH TYR 43 HH TYR 43 -0.075 -6.770 5.224 307 H TYR 44 H TYR 44 -5.978 -5.197 -0.798 308 HA TYR 44 HA TYR 44 -7.958 -3.033 -0.976 309 HB2 TYR 44 2HB TYR 44 -7.228 -5.140 -3.023 310 HB3 TYR 44 1HB TYR 44 -8.556 -3.999 -3.189 311 HD1 TYR 44 1HD TYR 44 -8.122 -1.658 -3.626 312 HD2 TYR 44 2HD TYR 44 -4.940 -4.446 -3.296 313 HE1 TYR 44 1HE TYR 44 -6.609 -0.030 -4.619 314 HE2 TYR 44 2HE TYR 44 -3.411 -2.833 -4.293 315 HH TYR 44 HH TYR 44 -3.572 -0.816 -5.835 316 H HIS 45 H HIS 45 -10.107 -3.689 -1.021 317 HA HIS 45 HA HIS 45 -10.751 -6.039 0.453 318 HB2 HIS 45 2HB HIS 45 -12.066 -3.830 0.364 319 HB3 HIS 45 1HB HIS 45 -12.641 -4.352 -1.206 320 HD1 HIS 45 1HD HIS 45 -14.952 -5.253 -1.007 321 HD2 HIS 45 2HD HIS 45 -12.639 -6.131 2.329 322 HE1 HIS 45 1HE HIS 45 -16.477 -6.462 0.600 323 H CYS 46 H CYS 46 -10.417 -7.929 -0.422 324 HA CYS 46 HA CYS 46 -9.760 -8.852 -2.772 325 HB2 CYS 46 2HB CYS 46 -11.674 -10.238 -0.922 326 HB3 CYS 46 1HB CYS 46 -10.642 -11.010 -2.124 Start of MODEL 19 1 H1 ALA 1 H ALA 1 -14.724 -7.215 5.582 2 HA ALA 1 HA ALA 1 -14.263 -8.806 3.372 3 HB1 ALA 1 1HB ALA 1 -13.106 -6.912 2.408 4 HB2 ALA 1 2HB ALA 1 -12.860 -6.220 4.003 5 HB3 ALA 1 3HB ALA 1 -14.493 -6.340 3.339 6 H LYS 2 H LYS 2 -12.371 -9.499 2.329 7 HA LYS 2 HA LYS 2 -10.387 -10.479 4.190 8 HB2 LYS 2 2HB LYS 2 -11.422 -12.022 2.554 9 HB3 LYS 2 1HB LYS 2 -10.796 -11.035 1.242 10 HG2 LYS 2 2HG LYS 2 -8.510 -11.539 1.975 11 HG3 LYS 2 1HG LYS 2 -9.163 -12.555 3.260 12 HD2 LYS 2 2HD LYS 2 -10.222 -13.985 1.572 13 HD3 LYS 2 1HD LYS 2 -9.522 -12.981 0.296 14 HE2 LYS 2 2HE LYS 2 -7.278 -13.507 1.163 15 HE3 LYS 2 1HE LYS 2 -8.010 -14.549 2.373 16 HZ1 LYS 2 1HZ LYS 2 -8.877 -15.948 0.576 17 HZ2 LYS 2 2HZ LYS 2 -7.219 -15.823 0.519 18 HZ3 LYS 2 3HZ LYS 2 -8.144 -14.948 -0.569 19 H HIS 3 H HIS 3 -8.652 -9.254 4.527 20 HA HIS 3 HA HIS 3 -7.943 -7.134 2.759 21 HB2 HIS 3 2HB HIS 3 -6.049 -6.719 4.275 22 HB3 HIS 3 1HB HIS 3 -7.554 -6.850 5.177 23 HD1 HIS 3 1HD HIS 3 -7.752 -9.034 6.750 24 HD2 HIS 3 2HD HIS 3 -4.077 -8.508 4.887 25 HE1 HIS 3 1HE HIS 3 -6.161 -10.590 7.904 26 H CYS 4 H CYS 4 -6.610 -7.163 1.113 27 HA CYS 4 HA CYS 4 -4.837 -9.472 0.826 28 HB2 CYS 4 2HB CYS 4 -6.481 -8.126 -1.322 29 HB3 CYS 4 1HB CYS 4 -5.358 -9.449 -1.595 30 H GLY 5 H GLY 5 -2.766 -8.812 0.788 31 HA2 GLY 5 2HA GLY 5 -2.126 -6.043 0.217 32 HA3 GLY 5 1HA GLY 5 -1.033 -7.280 0.828 33 H LYS 6 H LYS 6 -1.928 -5.506 -1.819 34 HA LYS 6 HA LYS 6 -1.253 -7.420 -3.867 35 HB2 LYS 6 2HB LYS 6 -2.914 -5.530 -4.066 36 HB3 LYS 6 1HB LYS 6 -1.548 -4.427 -4.080 37 HG2 LYS 6 2HG LYS 6 -0.726 -5.607 -6.121 38 HG3 LYS 6 1HG LYS 6 -2.235 -6.525 -6.124 39 HD2 LYS 6 2HD LYS 6 -3.458 -4.335 -6.137 40 HD3 LYS 6 1HD LYS 6 -1.904 -3.544 -6.377 41 HE2 LYS 6 2HE LYS 6 -2.942 -3.791 -8.508 42 HE3 LYS 6 1HE LYS 6 -1.593 -4.921 -8.419 43 HZ1 LYS 6 1HZ LYS 6 -4.444 -5.630 -7.986 44 HZ2 LYS 6 2HZ LYS 6 -3.161 -6.725 -8.007 45 HZ3 LYS 6 3HZ LYS 6 -3.583 -5.887 -9.393 46 H HIS 7 H HIS 7 0.642 -7.297 -5.198 47 HA HIS 7 HA HIS 7 2.997 -6.693 -3.913 48 HB2 HIS 7 2HB HIS 7 4.062 -7.276 -5.990 49 HB3 HIS 7 1HB HIS 7 2.755 -8.397 -5.687 50 HD1 HIS 7 1HD HIS 7 0.796 -8.420 -7.454 51 HD2 HIS 7 2HD HIS 7 3.765 -5.611 -8.196 52 HE1 HIS 7 1HE HIS 7 0.396 -7.587 -9.781 53 H SER 8 H SER 8 4.592 -5.193 -4.509 54 HA SER 8 HA SER 8 3.506 -2.570 -4.633 55 HB2 SER 8 2HB SER 8 6.395 -3.379 -4.467 56 HB3 SER 8 1HB SER 8 5.644 -1.880 -3.907 57 HG SER 8 HG SER 8 4.520 -3.050 -2.364 58 H LYS 9 H LYS 9 2.787 -2.984 -7.007 59 HA LYS 9 HA LYS 9 4.990 -2.363 -8.820 60 HB2 LYS 9 2HB LYS 9 3.409 -2.543 -10.683 61 HB3 LYS 9 1HB LYS 9 3.315 -3.967 -9.669 62 HG2 LYS 9 2HG LYS 9 1.260 -3.162 -8.691 63 HG3 LYS 9 1HG LYS 9 1.383 -1.665 -9.620 64 HD2 LYS 9 2HD LYS 9 1.349 -3.056 -11.704 65 HD3 LYS 9 1HD LYS 9 1.024 -4.459 -10.694 66 HE2 LYS 9 2HE LYS 9 -1.030 -3.580 -11.653 67 HE3 LYS 9 1HE LYS 9 -1.040 -3.417 -9.896 68 HZ1 LYS 9 1HZ LYS 9 -0.438 -1.089 -10.165 69 HZ2 LYS 9 2HZ LYS 9 -1.866 -1.424 -11.002 70 HZ3 LYS 9 3HZ LYS 9 -0.422 -1.268 -11.841 71 H SER 10 H SER 10 3.138 -0.785 -6.780 72 HA SER 10 HA SER 10 3.286 1.798 -8.164 73 HB2 SER 10 2HB SER 10 2.012 1.039 -5.497 74 HB3 SER 10 1HB SER 10 1.791 2.557 -6.370 75 HG SER 10 HG SER 10 0.055 1.463 -7.014 76 H TRP 11 H TRP 11 5.531 0.369 -7.528 77 HA TRP 11 HA TRP 11 6.742 0.240 -5.113 78 HB2 TRP 11 2HB TRP 11 7.582 -0.817 -7.142 79 HB3 TRP 11 1HB TRP 11 8.030 0.749 -7.794 80 HD1 TRP 11 HD TRP 11 9.138 -1.848 -5.219 81 HE1 TRP 11 1HE TRP 11 11.568 -1.381 -4.559 82 HE3 TRP 11 3HE TRP 11 9.785 2.604 -7.638 83 HZ2 TRP 11 2HZ TRP 11 13.523 0.625 -5.011 84 HZ3 TRP 11 3HZ TRP 11 11.972 3.731 -7.469 85 HH2 TRP 11 HH TRP 11 13.791 2.757 -6.187 86 H ASN 12 H ASN 12 7.933 1.438 -3.814 87 HA ASN 12 HA ASN 12 8.749 4.109 -4.565 88 HB2 ASN 12 2HB ASN 12 6.568 4.285 -3.311 89 HB3 ASN 12 1HB ASN 12 7.298 3.412 -1.978 90 HD21 ASN 12 1HD2 ASN 12 9.047 5.901 -3.795 91 HD22 ASN 12 2HD2 ASN 12 9.058 7.045 -2.524 92 H GLY 13 H GLY 13 10.838 4.400 -3.912 93 HA2 GLY 13 2HA GLY 13 12.484 2.293 -3.308 94 HA3 GLY 13 1HA GLY 13 12.900 3.971 -3.023 95 H LYS 14 H LYS 14 11.751 4.823 -1.007 96 HA LYS 14 HA LYS 14 12.299 2.960 1.166 97 HB2 LYS 14 2HB LYS 14 13.257 5.127 1.525 98 HB3 LYS 14 1HB LYS 14 11.732 5.910 1.091 99 HG2 LYS 14 2HG LYS 14 12.211 6.057 3.487 100 HG3 LYS 14 1HG LYS 14 10.728 5.175 3.154 101 HD2 LYS 14 2HD LYS 14 11.971 3.060 3.479 102 HD3 LYS 14 1HD LYS 14 13.410 3.996 3.903 103 HE2 LYS 14 2HE LYS 14 12.279 4.971 5.803 104 HE3 LYS 14 1HE LYS 14 10.763 4.210 5.330 105 HZ1 LYS 14 1HZ LYS 14 11.868 3.043 7.144 106 HZ2 LYS 14 2HZ LYS 14 13.205 2.738 6.171 107 HZ3 LYS 14 3HZ LYS 14 11.700 2.075 5.784 108 H CYS 15 H CYS 15 10.740 2.074 2.274 109 HA CYS 15 HA CYS 15 8.057 2.604 1.404 110 HB2 CYS 15 2HB CYS 15 8.818 0.258 1.856 111 HB3 CYS 15 1HB CYS 15 8.942 0.673 3.563 112 H PHE 16 H PHE 16 7.718 4.617 2.051 113 HA PHE 16 HA PHE 16 7.932 5.447 4.784 114 HB2 PHE 16 2HB PHE 16 6.461 6.634 2.427 115 HB3 PHE 16 1HB PHE 16 6.644 7.417 3.996 116 HD1 PHE 16 1HD PHE 16 8.210 6.645 0.786 117 HD2 PHE 16 2HD PHE 16 8.830 8.258 4.677 118 HE1 PHE 16 1HE PHE 16 10.235 7.737 0.001 119 HE2 PHE 16 2HE PHE 16 10.881 9.349 3.889 120 HZ PHE 16 HZ PHE 16 11.586 9.098 1.558 121 H HIS 17 H HIS 17 6.563 4.768 6.274 122 HA HIS 17 HA HIS 17 4.503 2.965 5.835 123 HB2 HIS 17 2HB HIS 17 4.845 4.740 8.262 124 HB3 HIS 17 1HB HIS 17 3.850 3.300 8.184 125 HD1 HIS 17 1HD HIS 17 6.948 4.289 9.534 126 HD2 HIS 17 2HD HIS 17 5.705 1.014 7.304 127 HE1 HIS 17 1HE HIS 17 8.614 2.481 9.984 128 H LYS 18 H LYS 18 3.920 6.192 7.204 129 HA LYS 18 HA LYS 18 1.139 6.000 6.706 130 HB2 LYS 18 2HB LYS 18 2.152 7.314 8.561 131 HB3 LYS 18 1HB LYS 18 2.754 8.460 7.376 132 HG2 LYS 18 2HG LYS 18 0.441 8.980 6.726 133 HG3 LYS 18 1HG LYS 18 -0.141 7.863 7.960 134 HD2 LYS 18 2HD LYS 18 1.001 9.220 9.677 135 HD3 LYS 18 1HD LYS 18 1.497 10.356 8.426 136 HE2 LYS 18 2HE LYS 18 -1.336 9.699 9.256 137 HE3 LYS 18 1HE LYS 18 -0.467 11.193 9.585 138 HZ1 LYS 18 1HZ LYS 18 -1.333 10.201 6.914 139 HZ2 LYS 18 2HZ LYS 18 -0.410 11.593 7.146 140 HZ3 LYS 18 3HZ LYS 18 -1.964 11.503 7.763 141 H LYS 19 H LYS 19 3.781 7.483 5.005 142 HA LYS 19 HA LYS 19 2.281 9.098 3.250 143 HB2 LYS 19 2HB LYS 19 4.660 9.458 3.635 144 HB3 LYS 19 1HB LYS 19 5.015 7.894 2.928 145 HG2 LYS 19 2HG LYS 19 5.571 9.649 1.375 146 HG3 LYS 19 1HG LYS 19 4.217 8.708 0.756 147 HD2 LYS 19 2HD LYS 19 2.663 10.438 1.479 148 HD3 LYS 19 1HD LYS 19 3.997 11.364 2.173 149 HE2 LYS 19 2HE LYS 19 5.006 11.577 -0.032 150 HE3 LYS 19 1HE LYS 19 3.695 10.635 -0.737 151 HZ1 LYS 19 1HZ LYS 19 3.378 13.272 0.609 152 HZ2 LYS 19 2HZ LYS 19 2.155 12.364 -0.115 153 HZ3 LYS 19 3HZ LYS 19 3.390 12.994 -1.052 154 H CYS 20 H CYS 20 3.655 5.792 2.770 155 HA CYS 20 HA CYS 20 2.483 5.643 0.175 156 HB2 CYS 20 2HB CYS 20 4.538 4.356 0.828 157 HB3 CYS 20 1HB CYS 20 3.528 3.355 1.865 158 H ASN 21 H ASN 21 1.537 4.760 3.414 159 HA ASN 21 HA ASN 21 -0.707 3.200 2.972 160 HB2 ASN 21 2HB ASN 21 0.097 3.683 5.218 161 HB3 ASN 21 1HB ASN 21 -0.263 5.389 5.010 162 HD21 ASN 21 1HD2 ASN 21 -1.633 5.546 6.686 163 HD22 ASN 21 2HD2 ASN 21 -3.179 4.785 6.759 164 H HIS 22 H HIS 22 -0.557 6.750 3.219 165 HA HIS 22 HA HIS 22 -3.268 7.060 2.410 166 HB2 HIS 22 2HB HIS 22 -1.053 9.093 2.712 167 HB3 HIS 22 1HB HIS 22 -2.687 9.524 2.217 168 HD1 HIS 22 1HD HIS 22 -4.316 10.001 4.123 169 HD2 HIS 22 2HD HIS 22 -0.962 7.875 5.321 170 HE1 HIS 22 1HE HIS 22 -4.508 9.772 6.595 171 H TRP 23 H TRP 23 -0.241 6.990 0.714 172 HA TRP 23 HA TRP 23 -1.036 8.074 -1.734 173 HB2 TRP 23 2HB TRP 23 1.326 7.406 -1.122 174 HB3 TRP 23 1HB TRP 23 0.849 5.727 -1.340 175 HD1 TRP 23 HD TRP 23 0.110 5.046 -3.960 176 HE1 TRP 23 1HE TRP 23 1.029 5.947 -6.189 177 HE3 TRP 23 3HE TRP 23 2.334 9.318 -2.246 178 HZ2 TRP 23 2HZ TRP 23 2.532 8.172 -7.093 179 HZ3 TRP 23 3HZ TRP 23 3.502 10.771 -3.856 180 HH2 TRP 23 HH TRP 23 3.594 10.201 -6.226 181 H CYS 24 H CYS 24 -0.900 4.631 -0.806 182 HA CYS 24 HA CYS 24 -2.419 3.888 -3.027 183 HB2 CYS 24 2HB CYS 24 -1.565 2.384 -0.581 184 HB3 CYS 24 1HB CYS 24 -2.665 1.659 -1.750 185 H MET 25 H MET 25 -3.393 4.552 0.307 186 HA MET 25 HA MET 25 -5.977 3.522 0.131 187 HB2 MET 25 2HB MET 25 -4.985 4.193 2.270 188 HB3 MET 25 1HB MET 25 -5.034 5.877 1.775 189 HG2 MET 25 2HG MET 25 -7.470 5.811 1.730 190 HG3 MET 25 1HG MET 25 -7.438 4.111 2.186 191 HE1 MET 25 1HE MET 25 -9.112 4.633 4.180 192 HE2 MET 25 2HE MET 25 -9.138 6.325 3.691 193 HE3 MET 25 3HE MET 25 -8.848 5.900 5.378 194 H GLU 26 H GLU 26 -4.822 6.744 -0.735 195 HA GLU 26 HA GLU 26 -7.516 7.479 -1.493 196 HB2 GLU 26 2HB GLU 26 -5.996 9.033 -0.249 197 HB3 GLU 26 1HB GLU 26 -4.952 9.083 -1.650 198 HG2 GLU 26 2HG GLU 26 -7.820 9.941 -1.830 199 HG3 GLU 26 1HG GLU 26 -6.588 11.020 -1.199 200 H LYS 27 H LYS 27 -4.335 7.286 -3.120 201 HA LYS 27 HA LYS 27 -5.460 7.929 -5.642 202 HB2 LYS 27 2HB LYS 27 -3.152 8.534 -4.989 203 HB3 LYS 27 1HB LYS 27 -2.720 6.835 -4.997 204 HG2 LYS 27 2HG LYS 27 -1.937 7.877 -7.024 205 HG3 LYS 27 1HG LYS 27 -3.238 6.747 -7.411 206 HD2 LYS 27 2HD LYS 27 -4.828 8.625 -7.483 207 HD3 LYS 27 1HD LYS 27 -3.507 9.730 -7.116 208 HE2 LYS 27 2HE LYS 27 -2.407 9.137 -9.196 209 HE3 LYS 27 1HE LYS 27 -3.688 7.978 -9.554 210 HZ1 LYS 27 1HZ LYS 27 -5.275 9.839 -9.567 211 HZ2 LYS 27 2HZ LYS 27 -4.095 9.997 -10.738 212 HZ3 LYS 27 3HZ LYS 27 -4.001 10.927 -9.334 213 H GLU 28 H GLU 28 -4.486 4.872 -4.107 214 HA GLU 28 HA GLU 28 -4.870 3.483 -6.647 215 HB2 GLU 28 2HB GLU 28 -3.746 2.541 -4.017 216 HB3 GLU 28 1HB GLU 28 -3.838 1.582 -5.481 217 HG2 GLU 28 2HG GLU 28 -2.295 4.153 -5.261 218 HG3 GLU 28 1HG GLU 28 -1.595 2.554 -5.016 219 H ASP 29 H ASP 29 -6.673 4.339 -4.036 220 HA ASP 29 HA ASP 29 -8.729 3.794 -3.233 221 HB2 ASP 29 2HB ASP 29 -9.285 3.350 -5.673 222 HB3 ASP 29 1HB ASP 29 -8.838 1.676 -5.407 223 H ALA 30 H ALA 30 -6.225 2.469 -2.474 224 HA ALA 30 HA ALA 30 -6.961 -0.176 -1.591 225 HB1 ALA 30 1HB ALA 30 -4.593 1.527 -0.814 226 HB2 ALA 30 2HB ALA 30 -4.618 0.337 -2.118 227 HB3 ALA 30 3HB ALA 30 -4.800 -0.185 -0.442 228 H LYS 31 H LYS 31 -6.877 -0.702 0.714 229 HA LYS 31 HA LYS 31 -8.421 1.299 2.114 230 HB2 LYS 31 2HB LYS 31 -7.831 -1.576 2.805 231 HB3 LYS 31 1HB LYS 31 -8.826 -0.502 3.789 232 HG2 LYS 31 2HG LYS 31 -10.340 -0.176 1.884 233 HG3 LYS 31 1HG LYS 31 -9.371 -1.305 0.940 234 HD2 LYS 31 2HD LYS 31 -9.905 -3.089 2.463 235 HD3 LYS 31 1HD LYS 31 -10.777 -1.983 3.519 236 HE2 LYS 31 2HE LYS 31 -11.489 -2.714 0.689 237 HE3 LYS 31 1HE LYS 31 -12.329 -3.220 2.152 238 HZ1 LYS 31 1HZ LYS 31 -12.869 -0.832 2.546 239 HZ2 LYS 31 2HZ LYS 31 -13.523 -1.462 1.147 240 HZ3 LYS 31 3HZ LYS 31 -12.200 -0.453 1.036 241 H TYR 32 H TYR 32 -5.370 -0.383 2.412 242 HA TYR 32 HA TYR 32 -4.277 1.863 3.703 243 HB2 TYR 32 2HB TYR 32 -3.489 0.740 5.766 244 HB3 TYR 32 1HB TYR 32 -5.237 0.853 5.715 245 HD1 TYR 32 1HD TYR 32 -6.594 -1.207 5.402 246 HD2 TYR 32 2HD TYR 32 -2.362 -1.369 5.800 247 HE1 TYR 32 1HE TYR 32 -6.742 -3.598 5.909 248 HE2 TYR 32 2HE TYR 32 -2.494 -3.757 6.301 249 HH TYR 32 HH TYR 32 -4.025 -5.367 7.077 250 H GLY 33 H GLY 33 -2.049 1.813 3.726 251 HA2 GLY 33 2HA GLY 33 -0.882 -0.386 2.151 252 HA3 GLY 33 1HA GLY 33 -0.298 1.282 2.092 253 H SER 34 H SER 34 0.794 -1.476 3.076 254 HA SER 34 HA SER 34 1.882 -0.326 5.512 255 HB2 SER 34 2HB SER 34 -0.001 -1.866 6.122 256 HB3 SER 34 1HB SER 34 0.869 -3.177 5.336 257 HG SER 34 HG SER 34 1.940 -1.609 7.416 258 H CYS 35 H CYS 35 3.953 -0.922 5.931 259 HA CYS 35 HA CYS 35 5.459 -1.884 3.710 260 HB2 CYS 35 2HB CYS 35 6.309 -1.089 6.493 261 HB3 CYS 35 1HB CYS 35 7.407 -1.480 5.172 262 H SER 36 H SER 36 6.106 -3.845 3.357 263 HA SER 36 HA SER 36 6.397 -5.691 5.556 264 HB2 SER 36 2HB SER 36 4.071 -5.928 4.594 265 HB3 SER 36 1HB SER 36 4.815 -6.323 3.052 266 HG SER 36 HG SER 36 4.925 -7.735 5.476 267 H HIS 37 H HIS 37 8.330 -6.515 5.317 268 HA HIS 37 HA HIS 37 10.268 -7.333 4.504 269 HB2 HIS 37 2HB HIS 37 8.765 -7.584 1.882 270 HB3 HIS 37 1HB HIS 37 10.336 -8.304 2.204 271 HD1 HIS 37 1HD HIS 37 6.724 -8.913 2.547 272 HD2 HIS 37 2HD HIS 37 10.235 -10.398 4.187 273 HE1 HIS 37 1HE HIS 37 6.115 -11.116 3.619 274 H GLY 38 H GLY 38 9.362 -4.435 4.116 275 HA2 GLY 38 2HA GLY 38 10.807 -2.619 3.665 276 HA3 GLY 38 1HA GLY 38 11.684 -3.630 2.520 277 H ASP 39 H ASP 39 8.678 -4.366 1.772 278 HA ASP 39 HA ASP 39 8.529 -2.281 -0.275 279 HB2 ASP 39 2HB ASP 39 7.489 -5.086 -0.188 280 HB3 ASP 39 1HB ASP 39 6.916 -3.929 -1.381 281 H CYS 40 H CYS 40 6.434 -1.558 -0.909 282 HA CYS 40 HA CYS 40 4.742 -1.260 1.442 283 HB2 CYS 40 2HB CYS 40 5.473 0.805 0.320 284 HB3 CYS 40 1HB CYS 40 4.721 0.257 -1.174 285 H TYR 41 H TYR 41 3.263 -2.751 1.594 286 HA TYR 41 HA TYR 41 2.046 -3.799 -0.819 287 HB2 TYR 41 2HB TYR 41 2.157 -4.770 2.025 288 HB3 TYR 41 1HB TYR 41 0.950 -5.391 0.904 289 HD1 TYR 41 1HD TYR 41 1.466 -7.173 -0.471 290 HD2 TYR 41 2HD TYR 41 4.669 -4.949 1.248 291 HE1 TYR 41 1HE TYR 41 3.048 -8.782 -1.361 292 HE2 TYR 41 2HE TYR 41 6.261 -6.574 0.381 293 HH TYR 41 HH TYR 41 6.439 -8.697 -0.498 294 H CYS 42 H CYS 42 0.326 -2.918 -1.474 295 HA CYS 42 HA CYS 42 -1.249 -1.304 0.343 296 HB2 CYS 42 2HB CYS 42 -1.396 -1.553 -2.677 297 HB3 CYS 42 1HB CYS 42 -2.197 -0.327 -1.688 298 H TYR 43 H TYR 43 -2.995 -2.087 1.231 299 HA TYR 43 HA TYR 43 -3.895 -4.704 0.389 300 HB2 TYR 43 2HB TYR 43 -4.338 -3.138 2.923 301 HB3 TYR 43 1HB TYR 43 -5.127 -4.671 2.586 302 HD1 TYR 43 1HD TYR 43 -4.085 -6.646 3.256 303 HD2 TYR 43 2HD TYR 43 -1.708 -3.151 2.800 304 HE1 TYR 43 1HE TYR 43 -2.143 -7.845 4.165 305 HE2 TYR 43 2HE TYR 43 0.224 -4.333 3.698 306 HH TYR 43 HH TYR 43 0.765 -6.266 5.075 307 H TYR 44 H TYR 44 -5.634 -5.094 -0.545 308 HA TYR 44 HA TYR 44 -7.844 -3.138 -0.647 309 HB2 TYR 44 2HB TYR 44 -7.066 -5.197 -2.745 310 HB3 TYR 44 1HB TYR 44 -8.379 -4.037 -2.870 311 HD1 TYR 44 1HD TYR 44 -4.795 -4.566 -3.130 312 HD2 TYR 44 2HD TYR 44 -7.895 -1.670 -3.285 313 HE1 TYR 44 1HE TYR 44 -3.250 -2.987 -4.169 314 HE2 TYR 44 2HE TYR 44 -6.355 -0.079 -4.326 315 HH TYR 44 HH TYR 44 -3.400 -0.941 -5.635 316 H HIS 45 H HIS 45 -9.897 -4.577 -1.315 317 HA HIS 45 HA HIS 45 -9.799 -6.911 0.438 318 HB2 HIS 45 2HB HIS 45 -12.223 -6.772 0.614 319 HB3 HIS 45 1HB HIS 45 -11.509 -5.232 1.068 320 HD1 HIS 45 1HD HIS 45 -14.238 -6.587 -0.835 321 HD2 HIS 45 2HD HIS 45 -11.668 -3.357 -1.315 322 HE1 HIS 45 1HE HIS 45 -15.406 -5.004 -2.385 323 H CYS 46 H CYS 46 -10.162 -8.888 -0.338 324 HA CYS 46 HA CYS 46 -10.667 -9.146 -3.183 325 HB2 CYS 46 2HB CYS 46 -9.994 -11.240 -1.098 326 HB3 CYS 46 1HB CYS 46 -10.244 -11.585 -2.804 Start of MODEL 20 1 H1 ALA 1 H ALA 1 -9.482 -14.439 8.017 2 HA ALA 1 HA ALA 1 -9.977 -11.501 7.966 3 HB1 ALA 1 1HB ALA 1 -7.357 -13.002 8.068 4 HB2 ALA 1 2HB ALA 1 -8.107 -12.144 9.416 5 HB3 ALA 1 3HB ALA 1 -7.542 -11.250 8.007 6 H LYS 2 H LYS 2 -9.499 -10.380 6.094 7 HA LYS 2 HA LYS 2 -8.559 -11.929 3.857 8 HB2 LYS 2 2HB LYS 2 -10.334 -10.979 2.363 9 HB3 LYS 2 1HB LYS 2 -10.945 -12.100 3.564 10 HG2 LYS 2 2HG LYS 2 -11.743 -10.207 4.909 11 HG3 LYS 2 1HG LYS 2 -11.127 -9.092 3.689 12 HD2 LYS 2 2HD LYS 2 -12.615 -10.133 2.020 13 HD3 LYS 2 1HD LYS 2 -13.263 -11.187 3.276 14 HE2 LYS 2 2HE LYS 2 -14.046 -9.198 4.513 15 HE3 LYS 2 1HE LYS 2 -13.416 -8.173 3.227 16 HZ1 LYS 2 1HZ LYS 2 -14.949 -9.254 1.691 17 HZ2 LYS 2 2HZ LYS 2 -15.776 -8.529 2.964 18 HZ3 LYS 2 3HZ LYS 2 -15.566 -10.198 2.941 19 H HIS 3 H HIS 3 -6.651 -10.839 4.120 20 HA HIS 3 HA HIS 3 -6.742 -7.962 3.581 21 HB2 HIS 3 2HB HIS 3 -4.476 -9.599 4.759 22 HB3 HIS 3 1HB HIS 3 -4.442 -7.860 4.480 23 HD1 HIS 3 1HD HIS 3 -4.483 -9.721 7.312 24 HD2 HIS 3 2HD HIS 3 -7.256 -7.034 5.784 25 HE1 HIS 3 1HE HIS 3 -5.894 -8.970 9.271 26 H CYS 4 H CYS 4 -6.911 -7.942 1.448 27 HA CYS 4 HA CYS 4 -5.033 -9.486 -0.125 28 HB2 CYS 4 2HB CYS 4 -7.623 -8.119 -0.717 29 HB3 CYS 4 1HB CYS 4 -6.653 -8.706 -2.043 30 H GLY 5 H GLY 5 -3.204 -8.588 -0.662 31 HA2 GLY 5 2HA GLY 5 -2.986 -5.696 -0.630 32 HA3 GLY 5 1HA GLY 5 -1.663 -6.846 -0.598 33 H LYS 6 H LYS 6 -1.918 -4.597 -2.179 34 HA LYS 6 HA LYS 6 -2.643 -4.950 -4.860 35 HB2 LYS 6 2HB LYS 6 -2.053 -2.785 -3.858 36 HB3 LYS 6 1HB LYS 6 -0.396 -3.323 -3.686 37 HG2 LYS 6 2HG LYS 6 -0.509 -1.841 -5.556 38 HG3 LYS 6 1HG LYS 6 -0.257 -3.471 -6.180 39 HD2 LYS 6 2HD LYS 6 -2.645 -3.629 -6.688 40 HD3 LYS 6 1HD LYS 6 -2.892 -2.010 -6.043 41 HE2 LYS 6 2HE LYS 6 -2.784 -1.796 -8.423 42 HE3 LYS 6 1HE LYS 6 -1.279 -1.164 -7.769 43 HZ1 LYS 6 1HZ LYS 6 -1.670 -3.837 -8.992 44 HZ2 LYS 6 2HZ LYS 6 -0.197 -3.282 -8.387 45 HZ3 LYS 6 3HZ LYS 6 -0.918 -2.525 -9.704 46 H HIS 7 H HIS 7 -1.706 -5.973 -6.466 47 HA HIS 7 HA HIS 7 0.751 -7.409 -6.245 48 HB2 HIS 7 2HB HIS 7 -1.103 -7.969 -7.867 49 HB3 HIS 7 1HB HIS 7 -0.755 -6.472 -8.717 50 HD1 HIS 7 1HD HIS 7 0.839 -6.685 -10.613 51 HD2 HIS 7 2HD HIS 7 1.174 -9.786 -7.881 52 HE1 HIS 7 1HE HIS 7 2.484 -8.315 -11.615 53 H SER 8 H SER 8 2.513 -6.157 -5.835 54 HA SER 8 HA SER 8 2.369 -3.438 -6.682 55 HB2 SER 8 2HB SER 8 2.872 -3.986 -4.341 56 HB3 SER 8 1HB SER 8 4.370 -4.757 -4.859 57 HG SER 8 HG SER 8 5.263 -2.902 -5.017 58 H LYS 9 H LYS 9 3.021 -2.960 -8.518 59 HA LYS 9 HA LYS 9 5.358 -4.212 -9.761 60 HB2 LYS 9 2HB LYS 9 3.247 -3.964 -11.056 61 HB3 LYS 9 1HB LYS 9 3.335 -2.229 -10.814 62 HG2 LYS 9 2HG LYS 9 5.450 -2.195 -12.082 63 HG3 LYS 9 1HG LYS 9 5.250 -3.922 -12.392 64 HD2 LYS 9 2HD LYS 9 3.095 -3.458 -13.491 65 HD3 LYS 9 1HD LYS 9 3.342 -1.735 -13.217 66 HE2 LYS 9 2HE LYS 9 3.966 -2.289 -15.485 67 HE3 LYS 9 1HE LYS 9 5.398 -1.836 -14.566 68 HZ1 LYS 9 1HZ LYS 9 5.904 -4.204 -14.296 69 HZ2 LYS 9 2HZ LYS 9 5.847 -3.770 -15.905 70 HZ3 LYS 9 3HZ LYS 9 4.556 -4.615 -15.222 71 H SER 10 H SER 10 4.083 -1.282 -8.392 72 HA SER 10 HA SER 10 6.360 0.268 -9.216 73 HB2 SER 10 2HB SER 10 3.781 1.021 -7.867 74 HB3 SER 10 1HB SER 10 5.022 2.159 -8.388 75 HG SER 10 HG SER 10 4.684 1.572 -10.476 76 H TRP 11 H TRP 11 8.040 -0.135 -7.917 77 HA TRP 11 HA TRP 11 7.719 0.609 -5.101 78 HB2 TRP 11 2HB TRP 11 9.383 -1.658 -6.187 79 HB3 TRP 11 1HB TRP 11 9.830 -0.849 -4.697 80 HD1 TRP 11 HD TRP 11 7.315 -0.737 -3.023 81 HE1 TRP 11 1HE TRP 11 6.062 -2.879 -2.262 82 HE3 TRP 11 3HE TRP 11 9.009 -3.979 -6.585 83 HZ2 TRP 11 2HZ TRP 11 5.874 -5.581 -3.057 84 HZ3 TRP 11 3HZ TRP 11 8.250 -6.318 -6.507 85 HH2 TRP 11 HH TRP 11 6.719 -7.090 -4.778 86 H ASN 12 H ASN 12 8.412 2.667 -5.225 87 HA ASN 12 HA ASN 12 11.175 2.980 -6.088 88 HB2 ASN 12 2HB ASN 12 8.870 4.749 -6.915 89 HB3 ASN 12 1HB ASN 12 10.545 5.279 -6.983 90 HD21 ASN 12 1HD2 ASN 12 11.901 4.422 -8.557 91 HD22 ASN 12 2HD2 ASN 12 11.304 3.494 -9.878 92 H GLY 13 H GLY 13 12.146 3.326 -4.253 93 HA2 GLY 13 2HA GLY 13 12.805 5.209 -2.842 94 HA3 GLY 13 1HA GLY 13 11.089 5.504 -2.587 95 H LYS 14 H LYS 14 11.832 5.445 -0.345 96 HA LYS 14 HA LYS 14 12.327 2.771 0.687 97 HB2 LYS 14 2HB LYS 14 13.762 4.565 1.538 98 HB3 LYS 14 1HB LYS 14 12.356 5.478 2.054 99 HG2 LYS 14 2HG LYS 14 11.849 3.890 3.738 100 HG3 LYS 14 1HG LYS 14 13.058 2.767 3.139 101 HD2 LYS 14 2HD LYS 14 14.807 4.438 3.709 102 HD3 LYS 14 1HD LYS 14 13.546 5.473 4.389 103 HE2 LYS 14 2HE LYS 14 12.960 3.771 5.992 104 HE3 LYS 14 1HE LYS 14 14.132 2.659 5.289 105 HZ1 LYS 14 1HZ LYS 14 14.982 3.658 7.277 106 HZ2 LYS 14 2HZ LYS 14 14.753 5.209 6.690 107 HZ3 LYS 14 3HZ LYS 14 15.888 4.193 5.970 108 H CYS 15 H CYS 15 10.967 1.878 2.383 109 HA CYS 15 HA CYS 15 8.222 2.494 1.795 110 HB2 CYS 15 2HB CYS 15 9.035 0.158 1.804 111 HB3 CYS 15 1HB CYS 15 9.407 0.325 3.515 112 H PHE 16 H PHE 16 7.246 3.993 2.921 113 HA PHE 16 HA PHE 16 7.734 4.160 5.786 114 HB2 PHE 16 2HB PHE 16 6.927 6.292 3.798 115 HB3 PHE 16 1HB PHE 16 6.849 6.525 5.536 116 HD1 PHE 16 1HD PHE 16 8.903 6.710 6.842 117 HD2 PHE 16 2HD PHE 16 9.038 6.330 2.605 118 HE1 PHE 16 1HE PHE 16 11.228 7.521 6.837 119 HE2 PHE 16 2HE PHE 16 11.342 7.149 2.602 120 HZ PHE 16 HZ PHE 16 12.447 7.741 4.717 121 H HIS 17 H HIS 17 6.134 3.325 6.849 122 HA HIS 17 HA HIS 17 3.899 2.140 5.780 123 HB2 HIS 17 2HB HIS 17 3.012 1.973 8.124 124 HB3 HIS 17 1HB HIS 17 4.667 1.426 7.924 125 HD1 HIS 17 1HD HIS 17 2.588 3.996 9.696 126 HD2 HIS 17 2HD HIS 17 6.599 3.002 9.229 127 HE1 HIS 17 1HE HIS 17 3.843 5.318 11.432 128 H LYS 18 H LYS 18 3.838 5.277 7.450 129 HA LYS 18 HA LYS 18 1.042 5.625 7.079 130 HB2 LYS 18 2HB LYS 18 2.173 6.753 8.907 131 HB3 LYS 18 1HB LYS 18 3.208 7.611 7.775 132 HG2 LYS 18 2HG LYS 18 1.259 8.783 6.884 133 HG3 LYS 18 1HG LYS 18 0.235 7.941 8.044 134 HD2 LYS 18 2HD LYS 18 1.396 8.978 9.883 135 HD3 LYS 18 1HD LYS 18 2.550 9.718 8.774 136 HE2 LYS 18 2HE LYS 18 0.772 11.018 7.756 137 HE3 LYS 18 1HE LYS 18 -0.416 10.248 8.806 138 HZ1 LYS 18 1HZ LYS 18 0.270 12.450 9.580 139 HZ2 LYS 18 2HZ LYS 18 1.856 11.889 9.765 140 HZ3 LYS 18 3HZ LYS 18 0.622 11.240 10.699 141 H LYS 19 H LYS 19 3.886 6.635 5.322 142 HA LYS 19 HA LYS 19 2.437 8.381 3.611 143 HB2 LYS 19 2HB LYS 19 5.183 7.202 3.173 144 HB3 LYS 19 1HB LYS 19 4.493 8.558 2.293 145 HG2 LYS 19 2HG LYS 19 4.300 9.760 4.505 146 HG3 LYS 19 1HG LYS 19 5.256 8.460 5.203 147 HD2 LYS 19 2HD LYS 19 6.722 10.294 4.696 148 HD3 LYS 19 1HD LYS 19 7.053 8.997 3.544 149 HE2 LYS 19 2HE LYS 19 5.775 10.122 1.834 150 HE3 LYS 19 1HE LYS 19 5.240 11.343 2.987 151 HZ1 LYS 19 1HZ LYS 19 7.580 12.040 3.197 152 HZ2 LYS 19 2HZ LYS 19 6.980 12.212 1.652 153 HZ3 LYS 19 3HZ LYS 19 8.008 10.936 1.987 154 H CYS 20 H CYS 20 3.393 5.024 3.450 155 HA CYS 20 HA CYS 20 2.432 4.544 0.862 156 HB2 CYS 20 2HB CYS 20 2.764 2.756 3.259 157 HB3 CYS 20 1HB CYS 20 2.090 2.157 1.749 158 H ASN 21 H ASN 21 0.837 4.479 4.020 159 HA ASN 21 HA ASN 21 -1.666 3.578 3.210 160 HB2 ASN 21 2HB ASN 21 -1.115 3.877 5.575 161 HB3 ASN 21 1HB ASN 21 -1.065 5.623 5.356 162 HD21 ASN 21 1HD2 ASN 21 -2.995 6.778 5.301 163 HD22 ASN 21 2HD2 ASN 21 -4.523 6.055 5.595 164 H HIS 22 H HIS 22 -0.479 6.893 3.298 165 HA HIS 22 HA HIS 22 -2.916 7.868 2.214 166 HB2 HIS 22 2HB HIS 22 -0.279 9.249 2.674 167 HB3 HIS 22 1HB HIS 22 -1.680 10.064 1.979 168 HD1 HIS 22 1HD HIS 22 -3.612 10.665 3.576 169 HD2 HIS 22 2HD HIS 22 -0.535 8.528 5.367 170 HE1 HIS 22 1HE HIS 22 -4.101 10.692 6.050 171 H TRP 23 H TRP 23 0.135 6.924 0.802 172 HA TRP 23 HA TRP 23 -0.348 7.963 -1.775 173 HB2 TRP 23 2HB TRP 23 1.875 7.108 -1.110 174 HB3 TRP 23 1HB TRP 23 1.216 5.482 -0.990 175 HD1 TRP 23 HD TRP 23 1.058 4.070 -3.220 176 HE1 TRP 23 1HE TRP 23 1.784 4.496 -5.661 177 HE3 TRP 23 3HE TRP 23 2.120 9.064 -2.900 178 HZ2 TRP 23 2HZ TRP 23 2.685 6.658 -7.228 179 HZ3 TRP 23 3HZ TRP 23 2.912 10.229 -4.914 180 HH2 TRP 23 HH TRP 23 3.189 9.044 -7.034 181 H CYS 24 H CYS 24 -1.035 4.800 -0.347 182 HA CYS 24 HA CYS 24 -2.272 3.693 -2.587 183 HB2 CYS 24 2HB CYS 24 -2.685 3.081 0.339 184 HB3 CYS 24 1HB CYS 24 -3.253 2.076 -0.992 185 H MET 25 H MET 25 -3.636 5.485 0.146 186 HA MET 25 HA MET 25 -6.346 5.248 -0.541 187 HB2 MET 25 2HB MET 25 -5.416 6.102 1.638 188 HB3 MET 25 1HB MET 25 -4.997 7.589 0.810 189 HG2 MET 25 2HG MET 25 -7.037 7.911 2.018 190 HG3 MET 25 1HG MET 25 -7.379 7.939 0.289 191 HE1 MET 25 1HE MET 25 -9.618 7.594 2.531 192 HE2 MET 25 2HE MET 25 -10.616 6.342 1.792 193 HE3 MET 25 3HE MET 25 -9.952 7.642 0.801 194 H GLU 26 H GLU 26 -3.950 7.708 -1.315 195 HA GLU 26 HA GLU 26 -5.664 9.463 -2.721 196 HB2 GLU 26 2HB GLU 26 -3.504 10.033 -1.610 197 HB3 GLU 26 1HB GLU 26 -2.670 9.184 -2.897 198 HG2 GLU 26 2HG GLU 26 -2.560 11.483 -3.399 199 HG3 GLU 26 1HG GLU 26 -3.740 10.779 -4.504 200 H LYS 27 H LYS 27 -3.238 7.096 -3.810 201 HA LYS 27 HA LYS 27 -3.790 7.792 -6.573 202 HB2 LYS 27 2HB LYS 27 -1.704 5.994 -5.381 203 HB3 LYS 27 1HB LYS 27 -1.822 6.432 -7.075 204 HG2 LYS 27 2HG LYS 27 -1.336 8.341 -4.801 205 HG3 LYS 27 1HG LYS 27 -0.111 7.712 -5.902 206 HD2 LYS 27 2HD LYS 27 -1.375 8.732 -7.780 207 HD3 LYS 27 1HD LYS 27 -2.461 9.463 -6.598 208 HE2 LYS 27 2HE LYS 27 -0.618 10.663 -5.593 209 HE3 LYS 27 1HE LYS 27 0.517 9.894 -6.698 210 HZ1 LYS 27 1HZ LYS 27 -0.688 10.965 -8.533 211 HZ2 LYS 27 2HZ LYS 27 0.014 12.069 -7.464 212 HZ3 LYS 27 3HZ LYS 27 -1.648 11.792 -7.409 213 H GLU 28 H GLU 28 -4.105 4.935 -4.481 214 HA GLU 28 HA GLU 28 -4.777 3.385 -6.881 215 HB2 GLU 28 2HB GLU 28 -3.972 2.480 -4.137 216 HB3 GLU 28 1HB GLU 28 -4.355 1.436 -5.497 217 HG2 GLU 28 2HG GLU 28 -2.091 3.409 -5.388 218 HG3 GLU 28 1HG GLU 28 -1.953 1.666 -5.161 219 H ASP 29 H ASP 29 -6.226 4.776 -4.161 220 HA ASP 29 HA ASP 29 -8.197 4.594 -3.073 221 HB2 ASP 29 2HB ASP 29 -9.267 4.845 -5.304 222 HB3 ASP 29 1HB ASP 29 -9.143 3.108 -5.559 223 H ALA 30 H ALA 30 -7.307 3.380 -1.477 224 HA ALA 30 HA ALA 30 -7.889 0.506 -1.589 225 HB1 ALA 30 1HB ALA 30 -5.487 0.870 -1.853 226 HB2 ALA 30 2HB ALA 30 -5.830 0.125 -0.292 227 HB3 ALA 30 3HB ALA 30 -5.459 1.845 -0.386 228 H LYS 31 H LYS 31 -7.671 -0.350 0.775 229 HA LYS 31 HA LYS 31 -9.462 1.241 2.402 230 HB2 LYS 31 2HB LYS 31 -8.179 -1.461 2.855 231 HB3 LYS 31 1HB LYS 31 -9.264 -0.687 3.999 232 HG2 LYS 31 2HG LYS 31 -11.036 -0.725 2.306 233 HG3 LYS 31 1HG LYS 31 -9.942 -1.564 1.206 234 HD2 LYS 31 2HD LYS 31 -9.818 -3.452 2.644 235 HD3 LYS 31 1HD LYS 31 -10.652 -2.605 3.942 236 HE2 LYS 31 2HE LYS 31 -11.816 -3.362 1.274 237 HE3 LYS 31 1HE LYS 31 -12.134 -4.188 2.799 238 HZ1 LYS 31 1HZ LYS 31 -13.933 -2.687 2.292 239 HZ2 LYS 31 2HZ LYS 31 -12.892 -1.391 2.104 240 HZ3 LYS 31 3HZ LYS 31 -13.111 -2.069 3.625 241 H TYR 32 H TYR 32 -6.223 -0.101 2.584 242 HA TYR 32 HA TYR 32 -5.271 2.174 3.967 243 HB2 TYR 32 2HB TYR 32 -4.390 0.929 5.925 244 HB3 TYR 32 1HB TYR 32 -6.147 0.951 5.908 245 HD1 TYR 32 1HD TYR 32 -7.386 -1.136 5.308 246 HD2 TYR 32 2HD TYR 32 -3.162 -1.117 5.820 247 HE1 TYR 32 1HE TYR 32 -7.397 -3.579 5.496 248 HE2 TYR 32 2HE TYR 32 -3.167 -3.541 6.005 249 HH TYR 32 HH TYR 32 -4.767 -5.346 6.600 250 H GLY 33 H GLY 33 -3.061 2.251 3.963 251 HA2 GLY 33 2HA GLY 33 -1.776 0.177 2.326 252 HA3 GLY 33 1HA GLY 33 -1.271 1.876 2.285 253 H SER 34 H SER 34 0.308 -0.426 2.982 254 HA SER 34 HA SER 34 1.123 0.416 5.611 255 HB2 SER 34 2HB SER 34 0.194 -2.405 5.036 256 HB3 SER 34 1HB SER 34 1.005 -1.890 6.515 257 HG SER 34 HG SER 34 -1.009 -0.263 5.924 258 H CYS 35 H CYS 35 3.059 -1.023 6.248 259 HA CYS 35 HA CYS 35 4.704 -1.440 3.859 260 HB2 CYS 35 2HB CYS 35 5.322 0.415 5.532 261 HB3 CYS 35 1HB CYS 35 5.660 -0.888 6.668 262 H SER 36 H SER 36 4.905 -3.492 3.445 263 HA SER 36 HA SER 36 4.654 -5.362 5.667 264 HB2 SER 36 2HB SER 36 4.106 -5.809 2.729 265 HB3 SER 36 1HB SER 36 3.713 -6.884 4.075 266 HG SER 36 HG SER 36 1.842 -5.779 3.683 267 H HIS 37 H HIS 37 6.677 -5.828 6.273 268 HA HIS 37 HA HIS 37 8.703 -6.785 6.321 269 HB2 HIS 37 2HB HIS 37 8.083 -7.707 3.504 270 HB3 HIS 37 1HB HIS 37 9.475 -8.233 4.438 271 HD1 HIS 37 1HD HIS 37 8.967 -9.861 6.478 272 HD2 HIS 37 2HD HIS 37 5.699 -8.938 4.075 273 HE1 HIS 37 1HE HIS 37 7.198 -11.554 7.028 274 H GLY 38 H GLY 38 8.141 -4.098 5.123 275 HA2 GLY 38 2HA GLY 38 9.737 -2.408 4.774 276 HA3 GLY 38 1HA GLY 38 10.883 -3.621 4.199 277 H ASP 39 H ASP 39 7.912 -4.211 2.860 278 HA ASP 39 HA ASP 39 8.576 -2.608 0.508 279 HB2 ASP 39 2HB ASP 39 7.195 -5.278 0.696 280 HB3 ASP 39 1HB ASP 39 7.290 -4.332 -0.788 281 H CYS 40 H CYS 40 7.053 -1.385 -0.333 282 HA CYS 40 HA CYS 40 4.923 -0.631 1.410 283 HB2 CYS 40 2HB CYS 40 6.290 0.946 0.032 284 HB3 CYS 40 1HB CYS 40 5.542 0.273 -1.406 285 H TYR 41 H TYR 41 2.811 -1.283 1.324 286 HA TYR 41 HA TYR 41 1.829 -2.559 -1.099 287 HB2 TYR 41 2HB TYR 41 2.037 -3.837 1.586 288 HB3 TYR 41 1HB TYR 41 0.637 -4.198 0.589 289 HD1 TYR 41 1HD TYR 41 4.288 -4.548 0.888 290 HD2 TYR 41 2HD TYR 41 0.838 -5.494 -1.408 291 HE1 TYR 41 1HE TYR 41 5.570 -6.246 -0.365 292 HE2 TYR 41 2HE TYR 41 2.081 -7.158 -2.640 293 HH TYR 41 HH TYR 41 5.100 -8.322 -1.706 294 H CYS 42 H CYS 42 -0.268 -2.339 -1.483 295 HA CYS 42 HA CYS 42 -1.841 -0.621 0.317 296 HB2 CYS 42 2HB CYS 42 -2.300 -1.276 -2.608 297 HB3 CYS 42 1HB CYS 42 -3.164 -0.085 -1.652 298 H TYR 43 H TYR 43 -3.789 -1.499 1.130 299 HA TYR 43 HA TYR 43 -4.346 -4.214 0.224 300 HB2 TYR 43 2HB TYR 43 -4.635 -3.009 2.971 301 HB3 TYR 43 1HB TYR 43 -5.365 -4.548 2.518 302 HD1 TYR 43 1HD TYR 43 -4.072 -6.518 2.372 303 HD2 TYR 43 2HD TYR 43 -2.136 -2.784 2.958 304 HE1 TYR 43 1HE TYR 43 -1.972 -7.692 2.824 305 HE2 TYR 43 2HE TYR 43 -0.033 -3.921 3.409 306 HH TYR 43 HH TYR 43 0.389 -7.257 2.728 307 H TYR 44 H TYR 44 -6.268 -4.784 -0.366 308 HA TYR 44 HA TYR 44 -8.359 -2.703 -0.477 309 HB2 TYR 44 2HB TYR 44 -7.787 -4.832 -2.543 310 HB3 TYR 44 1HB TYR 44 -8.963 -3.538 -2.668 311 HD1 TYR 44 1HD TYR 44 -8.159 -1.200 -2.967 312 HD2 TYR 44 2HD TYR 44 -5.553 -4.538 -3.108 313 HE1 TYR 44 1HE TYR 44 -6.486 0.168 -4.084 314 HE2 TYR 44 2HE TYR 44 -3.877 -3.204 -4.219 315 HH TYR 44 HH TYR 44 -3.999 0.147 -4.369 316 H HIS 45 H HIS 45 -10.371 -4.023 -1.387 317 HA HIS 45 HA HIS 45 -10.987 -6.107 0.494 318 HB2 HIS 45 2HB HIS 45 -13.241 -6.086 -0.522 319 HB3 HIS 45 1HB HIS 45 -12.752 -4.463 -0.094 320 HD1 HIS 45 1HD HIS 45 -12.913 -2.729 -1.966 321 HD2 HIS 45 2HD HIS 45 -13.104 -6.639 -3.347 322 HE1 HIS 45 1HE HIS 45 -13.551 -2.574 -4.397 323 H CYS 46 H CYS 46 -11.272 -8.231 -0.001 324 HA CYS 46 HA CYS 46 -10.080 -9.256 -2.400 325 HB2 CYS 46 2HB CYS 46 -11.478 -10.695 -0.142 326 HB3 CYS 46 1HB CYS 46 -10.352 -11.379 -1.319
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