NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
628351 | 5ukz | 30238 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LYS 1 1H LYS 1 -0.334 -0.943 -0.000 2 H2 LYS 1 2H LYS 1 -0.334 0.471 0.816 3 H3 LYS 1 3H LYS 1 -0.334 0.471 -0.816 4 HA LYS 1 HA LYS 1 1.804 -0.492 0.910 5 HB2 LYS 1 1HB LYS 1 1.624 -1.797 -1.177 6 HB3 LYS 1 2HB LYS 1 1.621 -0.316 -2.125 7 HG2 LYS 1 1HG LYS 1 3.906 0.182 -1.432 8 HG3 LYS 1 2HG LYS 1 3.917 -1.231 -0.368 9 HD2 LYS 1 1HD LYS 1 3.600 -2.714 -2.315 10 HD3 LYS 1 2HD LYS 1 3.558 -1.306 -3.387 11 HE2 LYS 1 1HE LYS 1 5.862 -0.721 -2.716 12 HE3 LYS 1 2HE LYS 1 5.907 -2.114 -1.632 13 HZ1 LYS 1 1HZ LYS 1 6.956 -2.587 -3.721 14 HZ2 LYS 1 2HZ LYS 1 5.619 -3.536 -3.543 15 HZ3 LYS 1 3HZ LYS 1 5.578 -2.235 -4.556 16 H TYR 2 H TYR 2 0.819 1.898 -1.565 17 HA TYR 2 HA TYR 2 3.063 3.627 -0.681 18 HB2 TYR 2 1HB TYR 2 1.193 3.826 -3.078 19 HB3 TYR 2 2HB TYR 2 2.487 4.962 -2.721 20 HD1 TYR 2 HD1 TYR 2 1.611 1.818 -4.225 21 HD2 TYR 2 HD2 TYR 2 4.880 4.116 -2.663 22 HE1 TYR 2 HE1 TYR 2 3.205 0.394 -5.466 23 HE2 TYR 2 HE2 TYR 2 6.474 2.693 -3.905 24 HH TYR 2 HH TYR 2 6.702 1.058 -5.399 25 H TYR 3 H TYR 3 -0.459 3.525 -0.853 26 HA TYR 3 HA TYR 3 -1.105 6.145 -0.137 27 HB2 TYR 3 1HB TYR 3 -2.781 4.392 -0.622 28 HB3 TYR 3 2HB TYR 3 -2.376 3.571 0.879 29 HD1 TYR 3 HD1 TYR 3 -3.783 6.712 -0.524 30 HD2 TYR 3 HD2 TYR 3 -3.349 4.203 2.929 31 HE1 TYR 3 HE1 TYR 3 -5.471 8.064 0.671 32 HE2 TYR 3 HE2 TYR 3 -5.037 5.556 4.124 33 HH TYR 3 HH TYR 3 -6.599 8.345 2.564 34 H GLY 4 H GLY 4 -0.485 7.429 1.419 35 HA2 GLY 4 1HA GLY 4 -0.478 7.933 3.805 36 HA3 GLY 4 2HA GLY 4 -0.034 6.269 4.135 37 H ASN 5 H ASN 5 1.817 6.643 1.608 38 HA ASN 5 HA ASN 5 4.078 7.789 3.184 39 HB2 ASN 5 1HB ASN 5 4.041 5.813 0.881 40 HB3 ASN 5 2HB ASN 5 5.508 6.517 1.546 41 HD21 ASN 5 1HD2 ASN 5 4.089 3.229 3.158 42 HD22 ASN 5 2HD2 ASN 5 3.771 3.818 1.561 43 H GLY 6 H GLY 6 2.416 9.648 2.095 44 HA2 GLY 6 1HA GLY 6 2.919 11.668 0.900 45 HA3 GLY 6 2HA GLY 6 4.082 10.796 -0.081 46 H VAL 7 H VAL 7 1.304 8.930 0.288 47 HA VAL 7 HA VAL 7 0.164 9.983 -2.268 48 HB VAL 7 HB VAL 7 0.363 7.078 -1.364 49 HG11 VAL 7 1HG1 VAL 7 -0.549 6.543 -3.570 50 HG12 VAL 7 2HG1 VAL 7 -1.686 7.502 -2.594 51 HG13 VAL 7 3HG1 VAL 7 -0.762 8.278 -3.902 52 HG21 VAL 7 1HG2 VAL 7 1.897 6.850 -3.291 53 HG22 VAL 7 2HG2 VAL 7 1.759 8.596 -3.606 54 HG23 VAL 7 3HG2 VAL 7 2.523 8.020 -2.106 55 H THR 8 H THR 8 -1.911 10.510 -2.233 56 HA THR 8 HA THR 8 -3.744 9.093 -0.403 57 HB THR 8 HB THR 8 -2.946 11.064 0.910 58 HG1 THR 8 HG1 THR 8 -5.627 11.519 0.088 59 HG21 THR 8 1HG2 THR 8 -3.606 13.321 0.176 60 HG22 THR 8 2HG2 THR 8 -2.487 12.575 -0.990 61 HG23 THR 8 3HG2 THR 8 -4.227 12.649 -1.349 62 H CYS 9 H CYS 9 -5.931 9.236 -0.964 63 HA CYS 9 HA CYS 9 -6.391 10.355 -3.698 64 HB2 CYS 9 1HB CYS 9 -7.517 7.832 -2.428 65 HB3 CYS 9 2HB CYS 9 -8.122 8.524 -3.926 66 H GLY 10 H GLY 10 -8.349 11.343 -4.134 67 HA2 GLY 10 1HA GLY 10 -9.849 12.229 -1.716 68 HA3 GLY 10 2HA GLY 10 -9.830 13.044 -3.268 69 H LYS 11 H LYS 11 -11.771 12.965 -4.194 70 HA LYS 11 HA LYS 11 -13.534 10.646 -3.650 71 HB2 LYS 11 1HB LYS 11 -14.414 12.957 -3.331 72 HB3 LYS 11 2HB LYS 11 -14.132 13.291 -5.034 73 HG2 LYS 11 1HG LYS 11 -15.770 11.605 -5.682 74 HG3 LYS 11 2HG LYS 11 -16.003 11.147 -3.989 75 HD2 LYS 11 1HD LYS 11 -16.796 13.447 -3.486 76 HD3 LYS 11 2HD LYS 11 -16.592 13.878 -5.191 77 HE2 LYS 11 1HE LYS 11 -18.227 12.120 -5.819 78 HE3 LYS 11 2HE LYS 11 -18.446 11.721 -4.114 79 HZ1 LYS 11 1HZ LYS 11 -20.152 13.190 -4.902 80 HZ2 LYS 11 2HZ LYS 11 -19.247 13.954 -3.754 81 HZ3 LYS 11 3HZ LYS 11 -19.044 14.326 -5.348 82 H HIS 12 H HIS 12 -12.524 12.598 -6.484 83 HA HIS 12 HA HIS 12 -13.277 10.266 -8.203 84 HB2 HIS 12 1HB HIS 12 -13.002 13.212 -8.904 85 HB3 HIS 12 2HB HIS 12 -13.397 11.932 -10.042 86 HD1 HIS 12 HD1 HIS 12 -15.679 10.497 -9.280 87 HD2 HIS 12 HD2 HIS 12 -15.311 14.409 -7.757 88 HE1 HIS 12 HE1 HIS 12 -17.939 11.198 -8.669 89 H SER 13 H SER 13 -10.632 12.061 -7.003 90 HA SER 13 HA SER 13 -8.838 10.827 -9.019 91 HB2 SER 13 1HB SER 13 -7.706 12.916 -9.471 92 HB3 SER 13 2HB SER 13 -9.413 13.096 -9.845 93 HG SER 13 HG SER 13 -7.877 14.268 -7.924 94 H CYS 14 H CYS 14 -6.609 10.783 -8.401 95 HA CYS 14 HA CYS 14 -6.243 11.035 -5.449 96 HB2 CYS 14 1HB CYS 14 -4.719 9.347 -7.472 97 HB3 CYS 14 2HB CYS 14 -4.341 9.451 -5.759 98 H SER 15 H SER 15 -4.039 11.611 -4.728 99 HA SER 15 HA SER 15 -2.447 13.204 -6.620 100 HB2 SER 15 1HB SER 15 -4.157 14.805 -5.899 101 HB3 SER 15 2HB SER 15 -3.812 14.452 -4.213 102 HG SER 15 HG SER 15 -1.713 15.187 -4.554 103 H VAL 16 H VAL 16 -0.358 13.608 -5.941 104 HA VAL 16 HA VAL 16 0.399 12.269 -3.378 105 HB VAL 16 HB VAL 16 2.451 11.475 -4.471 106 HG11 VAL 16 1HG1 VAL 16 1.468 9.808 -5.969 107 HG12 VAL 16 2HG1 VAL 16 0.509 10.018 -4.485 108 HG13 VAL 16 3HG1 VAL 16 -0.046 10.742 -6.013 109 HG21 VAL 16 1HG2 VAL 16 2.730 11.723 -6.917 110 HG22 VAL 16 2HG2 VAL 16 1.256 12.718 -6.983 111 HG23 VAL 16 3HG2 VAL 16 2.691 13.308 -6.110 112 H ASP 17 H ASP 17 2.419 12.995 -2.433 113 HA ASP 17 HA ASP 17 2.629 15.874 -2.440 114 HB2 ASP 17 1HB ASP 17 4.330 13.696 -1.171 115 HB3 ASP 17 2HB ASP 17 4.640 15.412 -0.946 116 H TRP 18 H TRP 18 4.529 17.127 -2.881 117 HA TRP 18 HA TRP 18 5.592 16.640 -5.478 118 HB2 TRP 18 1HB TRP 18 6.491 18.510 -3.254 119 HB3 TRP 18 2HB TRP 18 7.196 18.513 -4.864 120 HD1 TRP 18 HD1 TRP 18 4.313 19.891 -2.908 121 HE1 TRP 18 HE1 TRP 18 2.747 21.256 -4.446 122 HE3 TRP 18 HE3 TRP 18 6.232 18.468 -7.446 123 HZ2 TRP 18 HZ2 TRP 18 2.397 21.662 -7.218 124 HZ3 TRP 18 HZ3 TRP 18 5.234 19.381 -9.504 125 HH2 TRP 18 HH2 TRP 18 3.348 20.956 -9.399 126 H GLY 19 H GLY 19 7.216 15.453 -6.184 127 HA2 GLY 19 1HA GLY 19 9.489 14.630 -6.039 128 HA3 GLY 19 2HA GLY 19 9.386 14.684 -4.289 129 H LYS 20 H LYS 20 6.474 13.526 -4.925 130 HA LYS 20 HA LYS 20 7.363 10.712 -4.682 131 HB2 LYS 20 1HB LYS 20 4.586 11.924 -4.376 132 HB3 LYS 20 2HB LYS 20 5.033 10.262 -4.015 133 HG2 LYS 20 1HG LYS 20 6.114 12.713 -2.591 134 HG3 LYS 20 2HG LYS 20 4.839 11.643 -1.992 135 HD2 LYS 20 1HD LYS 20 6.441 9.736 -2.049 136 HD3 LYS 20 2HD LYS 20 7.713 10.845 -2.582 137 HE2 LYS 20 1HE LYS 20 7.393 12.174 -0.497 138 HE3 LYS 20 2HE LYS 20 6.182 11.007 0.040 139 HZ1 LYS 20 1HZ LYS 20 8.325 10.551 0.982 140 HZ2 LYS 20 2HZ LYS 20 7.879 9.311 -0.009 141 HZ3 LYS 20 3HZ LYS 20 9.010 10.401 -0.510 142 H ALA 21 H ALA 21 6.459 9.018 -5.912 143 HA ALA 21 HA ALA 21 6.255 9.697 -8.716 144 HB1 ALA 21 1HB ALA 21 5.952 7.263 -9.038 145 HB2 ALA 21 2HB ALA 21 7.333 7.621 -7.974 146 HB3 ALA 21 3HB ALA 21 5.796 7.058 -7.278 147 H THR 22 H THR 22 4.544 9.396 -10.140 148 HA THR 22 HA THR 22 1.878 9.606 -8.827 149 HB THR 22 HB THR 22 1.107 10.547 -10.999 150 HG1 THR 22 HG1 THR 22 2.753 11.025 -12.562 151 HG21 THR 22 1HG2 THR 22 2.346 12.672 -10.867 152 HG22 THR 22 2HG2 THR 22 1.962 12.058 -9.241 153 HG23 THR 22 3HG2 THR 22 3.607 11.882 -9.894 154 H THR 23 H THR 23 3.516 7.115 -9.478 155 HA THR 23 HA THR 23 2.308 5.749 -11.657 156 HB THR 23 HB THR 23 3.504 4.623 -9.088 157 HG1 THR 23 HG1 THR 23 5.233 4.231 -10.789 158 HG21 THR 23 1HG2 THR 23 3.765 2.542 -10.382 159 HG22 THR 23 2HG2 THR 23 2.048 2.986 -10.232 160 HG23 THR 23 3HG2 THR 23 2.915 3.285 -11.756 161 H CYS 24 H CYS 24 1.411 5.929 -8.219 162 HA CYS 24 HA CYS 24 -0.754 4.080 -8.352 163 HB2 CYS 24 1HB CYS 24 -0.205 6.446 -6.530 164 HB3 CYS 24 2HB CYS 24 -1.601 5.398 -6.325 165 H ILE 25 H ILE 25 -0.576 7.590 -8.899 166 HA ILE 25 HA ILE 25 -3.368 8.027 -9.253 167 HB ILE 25 HB ILE 25 -0.939 9.483 -10.366 168 HG12 ILE 25 1HG1 ILE 25 -2.868 10.298 -8.186 169 HG13 ILE 25 2HG1 ILE 25 -1.361 9.449 -7.880 170 HG21 ILE 25 1HG2 ILE 25 -2.490 11.307 -10.939 171 HG22 ILE 25 2HG2 ILE 25 -2.870 9.833 -11.859 172 HG23 ILE 25 3HG2 ILE 25 -3.870 10.290 -10.460 173 HD11 ILE 25 1HD1 ILE 25 -1.102 11.842 -7.542 174 HD12 ILE 25 2HD1 ILE 25 -0.099 11.290 -8.905 175 HD13 ILE 25 3HD1 ILE 25 -1.625 12.152 -9.214 176 H ILE 26 H ILE 26 -0.794 7.215 -11.584 177 HA ILE 26 HA ILE 26 -2.467 7.287 -13.897 178 HB ILE 26 HB ILE 26 0.133 5.815 -13.318 179 HG12 ILE 26 1HG1 ILE 26 -0.384 8.227 -15.063 180 HG13 ILE 26 2HG1 ILE 26 0.079 8.341 -13.372 181 HG21 ILE 26 1HG2 ILE 26 0.282 5.438 -15.746 182 HG22 ILE 26 2HG2 ILE 26 -1.129 4.604 -15.055 183 HG23 ILE 26 3HG2 ILE 26 -1.347 6.123 -15.956 184 HD11 ILE 26 1HD1 ILE 26 2.008 8.597 -14.829 185 HD12 ILE 26 2HD1 ILE 26 2.158 7.120 -13.846 186 HD13 ILE 26 3HD1 ILE 26 1.690 7.007 -15.560 187 H ASN 27 H ASN 27 -1.494 4.605 -11.753 188 HA ASN 27 HA ASN 27 -2.825 2.575 -13.274 189 HB2 ASN 27 1HB ASN 27 -1.888 2.723 -10.400 190 HB3 ASN 27 2HB ASN 27 -2.683 1.297 -11.053 191 HD21 ASN 27 1HD2 ASN 27 0.980 0.872 -11.347 192 HD22 ASN 27 2HD2 ASN 27 -0.140 1.156 -10.057 193 H ASN 28 H ASN 28 -3.839 4.485 -10.447 194 HA ASN 28 HA ASN 28 -6.378 3.177 -10.164 195 HB2 ASN 28 1HB ASN 28 -5.337 5.876 -9.268 196 HB3 ASN 28 2HB ASN 28 -6.970 5.330 -8.913 197 HD21 ASN 28 1HD2 ASN 28 -4.721 4.493 -6.078 198 HD22 ASN 28 2HD2 ASN 28 -5.136 5.942 -6.932 199 H GLY 29 H GLY 29 -5.313 6.004 -12.014 200 HA2 GLY 29 1HA GLY 29 -7.871 6.833 -12.959 201 HA3 GLY 29 2HA GLY 29 -6.341 7.124 -13.765 202 H ALA 30 H ALA 30 -5.451 4.580 -14.341 203 HA ALA 30 HA ALA 30 -6.939 3.920 -16.670 204 HB1 ALA 30 1HB ALA 30 -5.476 1.929 -16.790 205 HB2 ALA 30 2HB ALA 30 -4.552 3.406 -16.429 206 HB3 ALA 30 3HB ALA 30 -4.921 2.248 -15.130 207 H LEU 31 H LEU 31 -6.865 2.442 -13.436 208 HA LEU 31 HA LEU 31 -8.651 0.295 -14.050 209 HB2 LEU 31 1HB LEU 31 -7.994 1.724 -11.455 210 HB3 LEU 31 2HB LEU 31 -9.050 0.310 -11.540 211 HG LEU 31 HG LEU 31 -6.146 0.327 -12.433 212 HD11 LEU 31 1HD1 LEU 31 -5.714 -0.874 -10.337 213 HD12 LEU 31 2HD1 LEU 31 -6.332 0.767 -10.039 214 HD13 LEU 31 3HD1 LEU 31 -7.409 -0.637 -9.852 215 HD21 LEU 31 1HD2 LEU 31 -6.448 -2.125 -12.386 216 HD22 LEU 31 2HD2 LEU 31 -8.155 -1.907 -11.929 217 HD23 LEU 31 3HD2 LEU 31 -7.584 -1.363 -13.525 218 H ALA 32 H ALA 32 -9.182 3.602 -12.857 219 HA ALA 32 HA ALA 32 -11.996 3.363 -12.482 220 HB1 ALA 32 1HB ALA 32 -12.011 5.833 -12.620 221 HB2 ALA 32 2HB ALA 32 -10.695 5.238 -11.579 222 HB3 ALA 32 3HB ALA 32 -10.340 5.800 -13.229 223 H TRP 33 H TRP 33 -10.047 4.233 -15.319 224 HA TRP 33 HA TRP 33 -12.300 4.875 -16.989 225 HB2 TRP 33 1HB TRP 33 -9.471 4.008 -17.705 226 HB3 TRP 33 2HB TRP 33 -10.649 4.614 -18.860 227 HD1 TRP 33 HD1 TRP 33 -11.703 6.952 -16.682 228 HE1 TRP 33 HE1 TRP 33 -10.257 9.087 -16.486 229 HE3 TRP 33 HE3 TRP 33 -7.324 5.119 -18.624 230 HZ2 TRP 33 HZ2 TRP 33 -7.608 9.863 -17.081 231 HZ3 TRP 33 HZ3 TRP 33 -5.371 6.611 -18.785 232 HH2 TRP 33 HH2 TRP 33 -5.503 8.946 -18.024 233 H ALA 34 H ALA 34 -10.462 1.908 -16.363 234 HA ALA 34 HA ALA 34 -11.688 0.414 -18.500 235 HB1 ALA 34 1HB ALA 34 -10.689 -1.554 -17.384 236 HB2 ALA 34 2HB ALA 34 -9.517 -0.225 -17.552 237 HB3 ALA 34 3HB ALA 34 -10.284 -0.542 -15.979 238 H THR 35 H THR 35 -12.393 0.818 -15.049 239 HA THR 35 HA THR 35 -14.569 -1.184 -15.271 240 HB THR 35 HB THR 35 -14.685 -1.045 -12.809 241 HG1 THR 35 HG1 THR 35 -12.479 0.750 -12.933 242 HG21 THR 35 1HG2 THR 35 -12.442 -1.927 -12.297 243 HG22 THR 35 2HG2 THR 35 -13.047 -2.583 -13.836 244 HG23 THR 35 3HG2 THR 35 -11.832 -1.284 -13.839 245 H GLY 36 H GLY 36 -14.066 2.200 -15.303 246 HA2 GLY 36 1HA GLY 36 -15.662 3.896 -15.602 247 HA3 GLY 36 2HA GLY 36 -16.945 2.721 -15.382 248 H GLY 37 H GLY 37 -14.261 3.121 -13.120 249 HA2 GLY 37 1HA GLY 37 -16.269 3.820 -11.021 250 HA3 GLY 37 2HA GLY 37 -14.751 2.991 -10.737 251 H HIS 38 H HIS 38 -14.124 4.500 -9.151 252 HA HIS 38 HA HIS 38 -13.164 7.099 -10.272 253 HB2 HIS 38 1HB HIS 38 -14.534 6.782 -7.577 254 HB3 HIS 38 2HB HIS 38 -13.854 8.264 -8.234 255 HD2 HIS 38 HD2 HIS 38 -17.117 6.202 -8.401 256 HE1 HIS 38 HE1 HIS 38 -17.496 9.452 -11.132 257 HE2 HIS 38 HE2 HIS 38 -18.716 7.549 -9.952 258 H GLN 39 H GLN 39 -11.350 7.993 -9.278 259 HA GLN 39 HA GLN 39 -9.448 5.967 -8.544 260 HB2 GLN 39 1HB GLN 39 -9.278 9.005 -8.514 261 HB3 GLN 39 2HB GLN 39 -7.913 7.947 -8.183 262 HG2 GLN 39 1HG GLN 39 -8.093 6.982 -10.426 263 HG3 GLN 39 2HG GLN 39 -9.490 8.043 -10.764 264 HE21 GLN 39 1HE2 GLN 39 -7.144 10.162 -12.283 265 HE22 GLN 39 2HE2 GLN 39 -8.428 9.024 -12.517 266 H GLY 40 H GLY 40 -11.560 8.033 -6.728 267 HA2 GLY 40 1HA GLY 40 -10.144 7.916 -4.213 268 HA3 GLY 40 2HA GLY 40 -11.832 8.333 -4.437 269 H ASN 41 H ASN 41 -12.075 5.674 -6.011 270 HA ASN 41 HA ASN 41 -12.683 4.048 -3.613 271 HB2 ASN 41 1HB ASN 41 -13.415 3.738 -6.541 272 HB3 ASN 41 2HB ASN 41 -13.833 2.564 -5.300 273 HD21 ASN 41 1HD2 ASN 41 -16.569 5.098 -5.919 274 HD22 ASN 41 2HD2 ASN 41 -15.571 4.173 -6.990 275 H HIS 42 H HIS 42 -10.461 4.179 -6.290 276 HA HIS 42 HA HIS 42 -9.525 1.421 -5.910 277 HB2 HIS 42 1HB HIS 42 -8.370 3.722 -7.529 278 HB3 HIS 42 2HB HIS 42 -7.775 2.068 -7.550 279 HD1 HIS 42 HD1 HIS 42 -10.011 0.290 -8.056 280 HD2 HIS 42 HD2 HIS 42 -10.086 4.156 -9.733 281 HE1 HIS 42 HE1 HIS 42 -11.507 0.160 -9.984 282 H LYS 43 H LYS 43 -7.438 0.816 -5.237 283 HA LYS 43 HA LYS 43 -6.265 2.754 -3.285 284 HB2 LYS 43 1HB LYS 43 -6.630 -0.253 -2.985 285 HB3 LYS 43 2HB LYS 43 -5.715 0.755 -1.872 286 HG2 LYS 43 1HG LYS 43 -7.773 2.042 -1.364 287 HG3 LYS 43 2HG LYS 43 -8.683 0.983 -2.450 288 HD2 LYS 43 1HD LYS 43 -8.055 -0.973 -1.065 289 HD3 LYS 43 2HD LYS 43 -7.155 0.092 0.025 290 HE2 LYS 43 1HE LYS 43 -9.237 1.316 0.553 291 HE3 LYS 43 2HE LYS 43 -10.139 0.262 -0.540 292 HZ1 LYS 43 1HZ LYS 43 -10.333 -0.447 1.729 293 HZ2 LYS 43 2HZ LYS 43 -9.540 -1.598 0.852 294 HZ3 LYS 43 3HZ LYS 43 -8.699 -0.613 1.874 295 H CYS 44 H CYS 44 -4.021 2.461 -2.767 296 HA CYS 44 HA CYS 44 -2.391 0.744 -4.465 297 HB2 CYS 44 1HB CYS 44 -2.908 2.625 -6.020 298 HB3 CYS 44 2HB CYS 44 -2.227 3.757 -4.860 Start of MODEL 2 1 H1 LYS 1 1H LYS 1 0.676 0.179 -1.655 2 H2 LYS 1 2H LYS 1 0.293 0.596 -0.124 3 H3 LYS 1 3H LYS 1 -0.559 1.208 -1.374 4 HA LYS 1 HA LYS 1 2.245 1.722 -0.782 5 HB2 LYS 1 1HB LYS 1 1.781 1.696 -3.208 6 HB3 LYS 1 2HB LYS 1 0.444 2.813 -2.982 7 HG2 LYS 1 1HG LYS 1 2.326 4.039 -3.809 8 HG3 LYS 1 2HG LYS 1 2.064 4.514 -2.125 9 HD2 LYS 1 1HD LYS 1 3.866 3.021 -1.392 10 HD3 LYS 1 2HD LYS 1 4.096 2.450 -3.051 11 HE2 LYS 1 1HE LYS 1 4.731 4.721 -3.761 12 HE3 LYS 1 2HE LYS 1 4.461 5.322 -2.123 13 HZ1 LYS 1 1HZ LYS 1 6.770 4.884 -2.534 14 HZ2 LYS 1 2HZ LYS 1 6.211 3.866 -1.364 15 HZ3 LYS 1 3HZ LYS 1 6.463 3.305 -2.894 16 H TYR 2 H TYR 2 -1.021 3.146 -1.136 17 HA TYR 2 HA TYR 2 -0.234 5.109 0.979 18 HB2 TYR 2 1HB TYR 2 -2.188 5.487 -1.329 19 HB3 TYR 2 2HB TYR 2 -1.877 6.663 -0.060 20 HD1 TYR 2 HD1 TYR 2 -1.095 5.761 -3.329 21 HD2 TYR 2 HD2 TYR 2 0.737 7.218 0.267 22 HE1 TYR 2 HE1 TYR 2 0.763 6.705 -4.657 23 HE2 TYR 2 HE2 TYR 2 2.595 8.162 -1.061 24 HH TYR 2 HH TYR 2 2.505 8.252 -4.545 25 H TYR 3 H TYR 3 -2.607 2.819 -0.178 26 HA TYR 3 HA TYR 3 -4.788 3.416 1.485 27 HB2 TYR 3 1HB TYR 3 -4.949 1.690 -0.212 28 HB3 TYR 3 2HB TYR 3 -3.695 0.732 0.563 29 HD1 TYR 3 HD1 TYR 3 -7.157 2.019 0.975 30 HD2 TYR 3 HD2 TYR 3 -4.199 -0.804 2.277 31 HE1 TYR 3 HE1 TYR 3 -8.880 0.811 2.273 32 HE2 TYR 3 HE2 TYR 3 -5.922 -2.012 3.574 33 HH TYR 3 HH TYR 3 -8.054 -2.099 4.165 34 H GLY 4 H GLY 4 -1.841 1.570 2.245 35 HA2 GLY 4 1HA GLY 4 -2.847 0.701 4.830 36 HA3 GLY 4 2HA GLY 4 -1.220 0.482 4.215 37 H ASN 5 H ASN 5 -1.645 3.640 3.687 38 HA ASN 5 HA ASN 5 -0.527 4.391 6.342 39 HB2 ASN 5 1HB ASN 5 -0.439 5.762 3.638 40 HB3 ASN 5 2HB ASN 5 0.148 6.499 5.122 41 HD21 ASN 5 1HD2 ASN 5 2.732 4.494 3.086 42 HD22 ASN 5 2HD2 ASN 5 1.396 5.449 2.535 43 H GLY 6 H GLY 6 -3.465 4.197 5.022 44 HA2 GLY 6 1HA GLY 6 -5.478 5.114 5.793 45 HA3 GLY 6 2HA GLY 6 -4.574 6.205 6.825 46 H VAL 7 H VAL 7 -3.811 5.957 3.416 47 HA VAL 7 HA VAL 7 -4.807 8.750 3.082 48 HB VAL 7 HB VAL 7 -2.637 7.232 1.571 49 HG11 VAL 7 1HG1 VAL 7 -2.164 9.371 0.480 50 HG12 VAL 7 2HG1 VAL 7 -3.802 8.780 0.108 51 HG13 VAL 7 3HG1 VAL 7 -3.576 10.094 1.288 52 HG21 VAL 7 1HG2 VAL 7 -1.120 8.850 2.670 53 HG22 VAL 7 2HG2 VAL 7 -2.503 9.549 3.545 54 HG23 VAL 7 3HG2 VAL 7 -1.999 7.874 3.871 55 H THR 8 H THR 8 -6.351 9.198 1.658 56 HA THR 8 HA THR 8 -7.317 6.932 -0.025 57 HB THR 8 HB THR 8 -9.516 7.994 0.023 58 HG1 THR 8 HG1 THR 8 -9.752 10.024 0.611 59 HG21 THR 8 1HG2 THR 8 -10.001 7.852 2.434 60 HG22 THR 8 2HG2 THR 8 -8.918 6.535 1.926 61 HG23 THR 8 3HG2 THR 8 -8.262 7.941 2.794 62 H CYS 9 H CYS 9 -8.558 7.678 -2.015 63 HA CYS 9 HA CYS 9 -6.953 9.808 -3.364 64 HB2 CYS 9 1HB CYS 9 -8.302 7.343 -4.530 65 HB3 CYS 9 2HB CYS 9 -7.566 8.615 -5.493 66 H GLY 10 H GLY 10 -8.065 10.987 -5.096 67 HA2 GLY 10 1HA GLY 10 -10.854 11.622 -4.285 68 HA3 GLY 10 2HA GLY 10 -9.805 12.637 -5.256 69 H LYS 11 H LYS 11 -10.927 12.903 -7.111 70 HA LYS 11 HA LYS 11 -12.256 10.557 -8.336 71 HB2 LYS 11 1HB LYS 11 -13.518 12.691 -8.105 72 HB3 LYS 11 2HB LYS 11 -12.328 13.499 -9.116 73 HG2 LYS 11 1HG LYS 11 -12.938 12.092 -11.020 74 HG3 LYS 11 2HG LYS 11 -14.077 11.189 -10.012 75 HD2 LYS 11 1HD LYS 11 -15.356 13.279 -9.605 76 HD3 LYS 11 2HD LYS 11 -14.227 14.161 -10.643 77 HE2 LYS 11 1HE LYS 11 -14.842 12.691 -12.546 78 HE3 LYS 11 2HE LYS 11 -15.989 11.839 -11.509 79 HZ1 LYS 11 1HZ LYS 11 -17.064 13.513 -12.824 80 HZ2 LYS 11 2HZ LYS 11 -17.179 13.904 -11.225 81 HZ3 LYS 11 3HZ LYS 11 -16.107 14.699 -12.195 82 H HIS 12 H HIS 12 -10.131 13.232 -9.426 83 HA HIS 12 HA HIS 12 -9.234 11.451 -11.656 84 HB2 HIS 12 1HB HIS 12 -9.138 14.478 -11.388 85 HB3 HIS 12 2HB HIS 12 -8.485 13.565 -12.741 86 HD1 HIS 12 HD1 HIS 12 -10.425 11.934 -13.949 87 HD2 HIS 12 HD2 HIS 12 -11.828 15.286 -11.814 88 HE1 HIS 12 HE1 HIS 12 -12.654 12.407 -14.828 89 H SER 13 H SER 13 -8.303 12.264 -8.640 90 HA SER 13 HA SER 13 -5.570 11.440 -9.154 91 HB2 SER 13 1HB SER 13 -4.430 13.416 -8.395 92 HB3 SER 13 2HB SER 13 -5.473 13.867 -9.734 93 HG SER 13 HG SER 13 -5.573 14.533 -7.089 94 H CYS 14 H CYS 14 -4.289 11.291 -7.148 95 HA CYS 14 HA CYS 14 -6.087 10.635 -4.880 96 HB2 CYS 14 1HB CYS 14 -3.181 9.922 -5.433 97 HB3 CYS 14 2HB CYS 14 -4.044 9.477 -3.968 98 H SER 15 H SER 15 -5.563 11.245 -2.726 99 HA SER 15 HA SER 15 -4.384 13.953 -2.620 100 HB2 SER 15 1HB SER 15 -6.572 13.573 -1.574 101 HB3 SER 15 2HB SER 15 -5.889 12.319 -0.551 102 HG SER 15 HG SER 15 -4.330 14.288 -0.180 103 H VAL 16 H VAL 16 -2.186 13.576 -2.783 104 HA VAL 16 HA VAL 16 -0.994 12.227 -0.400 105 HB VAL 16 HB VAL 16 0.819 11.372 -1.836 106 HG11 VAL 16 1HG1 VAL 16 -0.445 9.653 -3.033 107 HG12 VAL 16 2HG1 VAL 16 -1.089 9.938 -1.398 108 HG13 VAL 16 3HG1 VAL 16 -1.936 10.600 -2.817 109 HG21 VAL 16 1HG2 VAL 16 0.608 11.511 -4.298 110 HG22 VAL 16 2HG2 VAL 16 -0.848 12.518 -4.114 111 HG23 VAL 16 3HG2 VAL 16 0.733 13.130 -3.571 112 H ASP 17 H ASP 17 1.223 12.910 0.074 113 HA ASP 17 HA ASP 17 1.430 15.796 -0.016 114 HB2 ASP 17 1HB ASP 17 3.325 13.630 0.968 115 HB3 ASP 17 2HB ASP 17 3.674 15.348 1.100 116 H TRP 18 H TRP 18 3.172 17.039 -0.863 117 HA TRP 18 HA TRP 18 3.887 16.379 -3.553 118 HB2 TRP 18 1HB TRP 18 4.981 18.454 -1.615 119 HB3 TRP 18 2HB TRP 18 5.482 18.343 -3.297 120 HD1 TRP 18 HD1 TRP 18 2.805 19.787 -1.106 121 HE1 TRP 18 HE1 TRP 18 1.010 20.976 -2.539 122 HE3 TRP 18 HE3 TRP 18 4.215 18.063 -5.726 123 HZ2 TRP 18 HZ2 TRP 18 0.310 21.145 -5.269 124 HZ3 TRP 18 HZ3 TRP 18 2.939 18.775 -7.709 125 HH2 TRP 18 HH2 TRP 18 1.017 20.294 -7.491 126 H GLY 19 H GLY 19 5.479 15.221 -4.380 127 HA2 GLY 19 1HA GLY 19 7.831 14.544 -4.400 128 HA3 GLY 19 2HA GLY 19 7.826 14.568 -2.646 129 H LYS 20 H LYS 20 4.921 13.319 -3.150 130 HA LYS 20 HA LYS 20 5.824 10.551 -2.859 131 HB2 LYS 20 1HB LYS 20 3.020 11.729 -3.009 132 HB3 LYS 20 2HB LYS 20 3.398 10.059 -2.611 133 HG2 LYS 20 1HG LYS 20 4.291 12.463 -0.992 134 HG3 LYS 20 2HG LYS 20 2.890 11.446 -0.628 135 HD2 LYS 20 1HD LYS 20 4.415 9.467 -0.472 136 HD3 LYS 20 2HD LYS 20 5.792 10.548 -0.724 137 HE2 LYS 20 1HE LYS 20 5.126 11.828 1.309 138 HE3 LYS 20 2HE LYS 20 3.807 10.685 1.575 139 HZ1 LYS 20 1HZ LYS 20 5.727 10.136 2.879 140 HZ2 LYS 20 2HZ LYS 20 5.441 8.939 1.781 141 HZ3 LYS 20 3HZ LYS 20 6.672 10.007 1.534 142 H ALA 21 H ALA 21 5.053 8.782 -4.137 143 HA ALA 21 HA ALA 21 5.550 9.288 -6.919 144 HB1 ALA 21 1HB ALA 21 5.099 6.873 -7.205 145 HB2 ALA 21 2HB ALA 21 6.199 7.182 -5.840 146 HB3 ALA 21 3HB ALA 21 4.489 6.798 -5.536 147 H THR 22 H THR 22 4.247 9.266 -8.689 148 HA THR 22 HA THR 22 1.326 9.476 -8.102 149 HB THR 22 HB THR 22 1.171 10.827 -10.185 150 HG1 THR 22 HG1 THR 22 3.787 11.404 -10.470 151 HG21 THR 22 1HG2 THR 22 2.324 12.833 -9.339 152 HG22 THR 22 2HG2 THR 22 1.518 11.958 -8.017 153 HG23 THR 22 3HG2 THR 22 3.279 11.822 -8.230 154 H THR 23 H THR 23 3.338 7.188 -8.968 155 HA THR 23 HA THR 23 2.273 6.260 -11.482 156 HB THR 23 HB THR 23 3.382 4.116 -10.917 157 HG1 THR 23 HG1 THR 23 3.299 3.760 -8.808 158 HG21 THR 23 1HG2 THR 23 5.678 4.980 -10.703 159 HG22 THR 23 2HG2 THR 23 4.731 5.968 -11.840 160 HG23 THR 23 3HG2 THR 23 5.041 6.559 -10.191 161 H CYS 24 H CYS 24 1.325 5.880 -8.118 162 HA CYS 24 HA CYS 24 -0.683 3.888 -8.528 163 HB2 CYS 24 1HB CYS 24 -0.404 6.138 -6.511 164 HB3 CYS 24 2HB CYS 24 -1.757 5.016 -6.486 165 H ILE 25 H ILE 25 -0.753 7.447 -8.730 166 HA ILE 25 HA ILE 25 -3.535 7.704 -9.254 167 HB ILE 25 HB ILE 25 -1.164 9.447 -10.033 168 HG12 ILE 25 1HG1 ILE 25 -3.303 9.877 -7.939 169 HG13 ILE 25 2HG1 ILE 25 -1.748 9.130 -7.604 170 HG21 ILE 25 1HG2 ILE 25 -2.816 11.199 -10.547 171 HG22 ILE 25 2HG2 ILE 25 -3.007 9.803 -11.632 172 HG23 ILE 25 3HG2 ILE 25 -4.137 10.038 -10.279 173 HD11 ILE 25 1HD1 ILE 25 -1.733 11.490 -7.018 174 HD12 ILE 25 2HD1 ILE 25 -0.595 11.168 -8.348 175 HD13 ILE 25 3HD1 ILE 25 -2.170 11.925 -8.687 176 H ILE 26 H ILE 26 -0.761 7.279 -11.449 177 HA ILE 26 HA ILE 26 -2.224 7.445 -13.881 178 HB ILE 26 HB ILE 26 0.335 5.965 -13.161 179 HG12 ILE 26 1HG1 ILE 26 -0.062 8.472 -14.802 180 HG13 ILE 26 2HG1 ILE 26 0.245 8.489 -13.072 181 HG21 ILE 26 1HG2 ILE 26 0.705 5.737 -15.584 182 HG22 ILE 26 2HG2 ILE 26 -0.749 4.848 -15.074 183 HG23 ILE 26 3HG2 ILE 26 -0.909 6.416 -15.899 184 HD11 ILE 26 1HD1 ILE 26 2.294 8.852 -14.329 185 HD12 ILE 26 2HD1 ILE 26 2.378 7.321 -13.424 186 HD13 ILE 26 3HD1 ILE 26 2.069 7.305 -15.177 187 H ASN 27 H ASN 27 -1.337 4.607 -11.894 188 HA ASN 27 HA ASN 27 -2.635 2.708 -13.607 189 HB2 ASN 27 1HB ASN 27 -1.790 2.623 -10.700 190 HB3 ASN 27 2HB ASN 27 -2.556 1.256 -11.498 191 HD21 ASN 27 1HD2 ASN 27 1.156 0.958 -11.675 192 HD22 ASN 27 2HD2 ASN 27 0.015 1.194 -10.394 193 H ASN 28 H ASN 28 -3.737 4.557 -10.794 194 HA ASN 28 HA ASN 28 -6.258 3.187 -10.564 195 HB2 ASN 28 1HB ASN 28 -5.281 5.885 -9.595 196 HB3 ASN 28 2HB ASN 28 -6.902 5.289 -9.267 197 HD21 ASN 28 1HD2 ASN 28 -4.667 4.445 -6.426 198 HD22 ASN 28 2HD2 ASN 28 -5.120 5.901 -7.248 199 H GLY 29 H GLY 29 -5.162 5.989 -12.408 200 HA2 GLY 29 1HA GLY 29 -7.679 6.862 -13.398 201 HA3 GLY 29 2HA GLY 29 -6.142 7.050 -14.222 202 H ALA 30 H ALA 30 -5.379 4.419 -14.652 203 HA ALA 30 HA ALA 30 -6.960 3.647 -16.896 204 HB1 ALA 30 1HB ALA 30 -5.573 1.598 -16.897 205 HB2 ALA 30 2HB ALA 30 -4.585 3.064 -16.688 206 HB3 ALA 30 3HB ALA 30 -4.949 2.030 -15.287 207 H LEU 31 H LEU 31 -6.843 2.459 -13.548 208 HA LEU 31 HA LEU 31 -8.701 0.318 -13.921 209 HB2 LEU 31 1HB LEU 31 -7.945 1.963 -11.485 210 HB3 LEU 31 2HB LEU 31 -9.039 0.578 -11.415 211 HG LEU 31 HG LEU 31 -6.155 0.435 -12.360 212 HD11 LEU 31 1HD1 LEU 31 -5.715 -0.591 -10.175 213 HD12 LEU 31 2HD1 LEU 31 -6.286 1.086 -10.010 214 HD13 LEU 31 3HD1 LEU 31 -7.394 -0.268 -9.684 215 HD21 LEU 31 1HD2 LEU 31 -6.517 -1.995 -12.094 216 HD22 LEU 31 2HD2 LEU 31 -8.209 -1.692 -11.631 217 HD23 LEU 31 3HD2 LEU 31 -7.654 -1.304 -13.277 218 H ALA 32 H ALA 32 -9.116 3.734 -13.021 219 HA ALA 32 HA ALA 32 -11.915 3.611 -12.531 220 HB1 ALA 32 1HB ALA 32 -11.879 6.055 -12.913 221 HB2 ALA 32 2HB ALA 32 -10.534 5.530 -11.871 222 HB3 ALA 32 3HB ALA 32 -10.235 5.918 -13.581 223 H TRP 33 H TRP 33 -10.078 4.232 -15.515 224 HA TRP 33 HA TRP 33 -12.335 4.630 -17.209 225 HB2 TRP 33 1HB TRP 33 -10.072 5.192 -17.938 226 HB3 TRP 33 2HB TRP 33 -9.568 3.513 -17.809 227 HD1 TRP 33 HD1 TRP 33 -11.711 5.838 -20.016 228 HE1 TRP 33 HE1 TRP 33 -12.072 4.711 -22.315 229 HE3 TRP 33 HE3 TRP 33 -9.642 1.259 -18.983 230 HZ2 TRP 33 HZ2 TRP 33 -11.535 2.209 -23.508 231 HZ3 TRP 33 HZ3 TRP 33 -9.600 -0.458 -20.748 232 HH2 TRP 33 HH2 TRP 33 -10.527 0.005 -22.978 233 H ALA 34 H ALA 34 -10.557 1.688 -16.274 234 HA ALA 34 HA ALA 34 -11.932 -0.043 -18.084 235 HB1 ALA 34 1HB ALA 34 -11.028 -1.869 -16.681 236 HB2 ALA 34 2HB ALA 34 -9.788 -0.647 -17.052 237 HB3 ALA 34 3HB ALA 34 -10.556 -0.677 -15.448 238 H THR 35 H THR 35 -12.599 0.964 -14.758 239 HA THR 35 HA THR 35 -14.871 -0.925 -14.614 240 HB THR 35 HB THR 35 -15.050 -0.197 -12.253 241 HG1 THR 35 HG1 THR 35 -12.985 1.178 -11.731 242 HG21 THR 35 1HG2 THR 35 -12.876 -1.056 -11.472 243 HG22 THR 35 2HG2 THR 35 -13.489 -2.022 -12.837 244 HG23 THR 35 3HG2 THR 35 -12.196 -0.828 -13.100 245 H GLY 36 H GLY 36 -14.223 2.364 -15.350 246 HA2 GLY 36 1HA GLY 36 -15.733 3.941 -16.209 247 HA3 GLY 36 2HA GLY 36 -17.060 2.848 -15.860 248 H GLY 37 H GLY 37 -14.615 3.840 -13.501 249 HA2 GLY 37 1HA GLY 37 -16.734 5.390 -12.049 250 HA3 GLY 37 2HA GLY 37 -15.670 4.265 -11.224 251 H HIS 38 H HIS 38 -14.397 5.498 -9.965 252 HA HIS 38 HA HIS 38 -12.555 7.381 -11.328 253 HB2 HIS 38 1HB HIS 38 -12.904 9.148 -9.680 254 HB3 HIS 38 2HB HIS 38 -14.395 8.824 -10.553 255 HD2 HIS 38 HD2 HIS 38 -16.531 7.967 -8.986 256 HE1 HIS 38 HE1 HIS 38 -14.409 7.933 -5.290 257 HE2 HIS 38 HE2 HIS 38 -16.695 7.729 -6.399 258 H GLN 39 H GLN 39 -10.999 8.300 -9.503 259 HA GLN 39 HA GLN 39 -9.539 5.863 -8.960 260 HB2 GLN 39 1HB GLN 39 -8.915 8.780 -8.356 261 HB3 GLN 39 2HB GLN 39 -7.793 7.458 -8.068 262 HG2 GLN 39 1HG GLN 39 -7.870 6.906 -10.487 263 HG3 GLN 39 2HG GLN 39 -8.907 8.338 -10.737 264 HE21 GLN 39 1HE2 GLN 39 -5.764 9.777 -11.583 265 HE22 GLN 39 2HE2 GLN 39 -7.131 8.935 -12.233 266 H GLY 40 H GLY 40 -11.706 7.794 -7.142 267 HA2 GLY 40 1HA GLY 40 -10.644 7.335 -4.505 268 HA3 GLY 40 2HA GLY 40 -12.284 7.821 -4.891 269 H ASN 41 H ASN 41 -12.291 5.333 -6.778 270 HA ASN 41 HA ASN 41 -13.123 3.423 -4.662 271 HB2 ASN 41 1HB ASN 41 -13.632 3.494 -7.652 272 HB3 ASN 41 2HB ASN 41 -14.137 2.177 -6.602 273 HD21 ASN 41 1HD2 ASN 41 -16.767 4.891 -7.121 274 HD22 ASN 41 2HD2 ASN 41 -15.645 4.173 -8.228 275 H HIS 42 H HIS 42 -10.328 4.132 -6.047 276 HA HIS 42 HA HIS 42 -9.452 1.276 -6.077 277 HB2 HIS 42 1HB HIS 42 -8.670 3.370 -8.138 278 HB3 HIS 42 2HB HIS 42 -7.980 1.759 -8.006 279 HD1 HIS 42 HD1 HIS 42 -9.913 -0.253 -8.202 280 HD2 HIS 42 HD2 HIS 42 -10.894 3.475 -9.907 281 HE1 HIS 42 HE1 HIS 42 -11.668 -0.702 -9.841 282 H LYS 43 H LYS 43 -8.955 2.113 -3.836 283 HA LYS 43 HA LYS 43 -6.797 3.990 -3.507 284 HB2 LYS 43 1HB LYS 43 -7.853 1.810 -1.663 285 HB3 LYS 43 2HB LYS 43 -6.665 3.017 -1.191 286 HG2 LYS 43 1HG LYS 43 -8.292 4.810 -1.579 287 HG3 LYS 43 2HG LYS 43 -9.488 3.622 -2.117 288 HD2 LYS 43 1HD LYS 43 -9.313 2.511 0.131 289 HD3 LYS 43 2HD LYS 43 -8.245 3.823 0.650 290 HE2 LYS 43 1HE LYS 43 -10.020 5.467 0.237 291 HE3 LYS 43 2HE LYS 43 -11.086 4.196 -0.367 292 HZ1 LYS 43 1HZ LYS 43 -11.560 4.737 1.907 293 HZ2 LYS 43 2HZ LYS 43 -11.015 3.183 1.807 294 HZ3 LYS 43 3HZ LYS 43 -10.020 4.371 2.372 295 H CYS 44 H CYS 44 -4.646 3.759 -3.445 296 HA CYS 44 HA CYS 44 -3.692 1.317 -4.779 297 HB2 CYS 44 1HB CYS 44 -3.048 3.583 -5.604 298 HB3 CYS 44 2HB CYS 44 -2.212 3.886 -4.087 Start of MODEL 3 1 H1 LYS 1 1H LYS 1 0.929 -3.316 -2.798 2 H2 LYS 1 2H LYS 1 0.998 -2.124 -1.685 3 H3 LYS 1 3H LYS 1 0.672 -1.766 -3.243 4 HA LYS 1 HA LYS 1 3.171 -2.841 -2.206 5 HB2 LYS 1 1HB LYS 1 2.679 -3.674 -4.470 6 HB3 LYS 1 2HB LYS 1 2.361 -2.038 -5.029 7 HG2 LYS 1 1HG LYS 1 4.697 -1.417 -4.654 8 HG3 LYS 1 2HG LYS 1 5.037 -3.025 -3.998 9 HD2 LYS 1 1HD LYS 1 4.439 -4.049 -6.161 10 HD3 LYS 1 2HD LYS 1 4.058 -2.452 -6.821 11 HE2 LYS 1 1HE LYS 1 6.396 -1.741 -6.471 12 HE3 LYS 1 2HE LYS 1 6.783 -3.322 -5.788 13 HZ1 LYS 1 1HZ LYS 1 7.401 -3.179 -8.087 14 HZ2 LYS 1 2HZ LYS 1 6.214 -4.309 -7.900 15 HZ3 LYS 1 3HZ LYS 1 5.854 -2.831 -8.539 16 H TYR 2 H TYR 2 1.536 -0.085 -3.800 17 HA TYR 2 HA TYR 2 3.877 1.604 -3.163 18 HB2 TYR 2 1HB TYR 2 1.374 2.119 -4.818 19 HB3 TYR 2 2HB TYR 2 2.640 3.310 -4.553 20 HD1 TYR 2 HD1 TYR 2 1.578 0.453 -6.471 21 HD2 TYR 2 HD2 TYR 2 4.980 2.824 -5.373 22 HE1 TYR 2 HE1 TYR 2 2.827 -0.443 -8.406 23 HE2 TYR 2 HE2 TYR 2 6.230 1.928 -7.309 24 HH TYR 2 HH TYR 2 6.148 0.641 -9.115 25 H TYR 3 H TYR 3 0.494 1.202 -2.280 26 HA TYR 3 HA TYR 3 0.121 3.590 -0.816 27 HB2 TYR 3 1HB TYR 3 -0.991 0.787 -0.485 28 HB3 TYR 3 2HB TYR 3 -1.451 2.091 0.601 29 HD1 TYR 3 HD1 TYR 3 -1.122 4.148 -1.878 30 HD2 TYR 3 HD2 TYR 3 -3.377 0.583 -1.097 31 HE1 TYR 3 HE1 TYR 3 -2.846 4.884 -3.490 32 HE2 TYR 3 HE2 TYR 3 -5.100 1.317 -2.710 33 HH TYR 3 HH TYR 3 -5.561 2.792 -4.364 34 H GLY 4 H GLY 4 1.801 0.609 0.047 35 HA2 GLY 4 1HA GLY 4 1.952 1.264 2.884 36 HA3 GLY 4 2HA GLY 4 2.755 -0.069 2.073 37 H ASN 5 H ASN 5 3.513 2.470 0.177 38 HA ASN 5 HA ASN 5 6.079 2.929 1.598 39 HB2 ASN 5 1HB ASN 5 5.195 3.457 -1.256 40 HB3 ASN 5 2HB ASN 5 6.747 3.974 -0.608 41 HD21 ASN 5 1HD2 ASN 5 6.773 0.546 -2.297 42 HD22 ASN 5 2HD2 ASN 5 5.947 2.008 -2.722 43 H GLY 6 H GLY 6 3.174 4.256 1.779 44 HA2 GLY 6 1HA GLY 6 2.914 6.254 3.126 45 HA3 GLY 6 2HA GLY 6 4.359 6.924 2.391 46 H VAL 7 H VAL 7 1.668 5.311 0.713 47 HA VAL 7 HA VAL 7 1.086 7.913 -0.643 48 HB VAL 7 HB VAL 7 0.942 5.091 -1.787 49 HG11 VAL 7 1HG1 VAL 7 0.385 6.183 -3.903 50 HG12 VAL 7 2HG1 VAL 7 -0.846 6.483 -2.655 51 HG13 VAL 7 3HG1 VAL 7 0.325 7.756 -3.075 52 HG21 VAL 7 1HG2 VAL 7 2.764 5.884 -3.261 53 HG22 VAL 7 2HG2 VAL 7 2.775 7.445 -2.406 54 HG23 VAL 7 3HG2 VAL 7 3.244 5.956 -1.550 55 H THR 8 H THR 8 -0.960 8.607 -0.702 56 HA THR 8 HA THR 8 -3.137 6.713 -0.007 57 HB THR 8 HB THR 8 -2.420 7.770 2.138 58 HG1 THR 8 HG1 THR 8 -4.920 8.860 1.336 59 HG21 THR 8 1HG2 THR 8 -2.818 10.178 2.469 60 HG22 THR 8 2HG2 THR 8 -1.592 9.903 1.209 61 HG23 THR 8 3HG2 THR 8 -3.252 10.347 0.752 62 H CYS 9 H CYS 9 -5.218 7.370 -0.630 63 HA CYS 9 HA CYS 9 -5.177 9.557 -2.668 64 HB2 CYS 9 1HB CYS 9 -6.659 6.901 -2.796 65 HB3 CYS 9 2HB CYS 9 -6.800 8.199 -3.974 66 H GLY 10 H GLY 10 -7.349 10.408 -3.211 67 HA2 GLY 10 1HA GLY 10 -8.953 10.719 -0.722 68 HA3 GLY 10 2HA GLY 10 -8.978 11.797 -2.104 69 H LYS 11 H LYS 11 -11.069 11.765 -2.738 70 HA LYS 11 HA LYS 11 -12.519 9.185 -2.778 71 HB2 LYS 11 1HB LYS 11 -13.588 11.162 -1.719 72 HB3 LYS 11 2HB LYS 11 -13.509 12.027 -3.248 73 HG2 LYS 11 1HG LYS 11 -15.037 10.425 -4.278 74 HG3 LYS 11 2HG LYS 11 -15.062 9.462 -2.795 75 HD2 LYS 11 1HD LYS 11 -16.023 11.384 -1.562 76 HD3 LYS 11 2HD LYS 11 -16.003 12.343 -3.050 77 HE2 LYS 11 1HE LYS 11 -17.523 10.702 -4.120 78 HE3 LYS 11 2HE LYS 11 -17.557 9.764 -2.625 79 HZ1 LYS 11 1HZ LYS 11 -19.450 11.204 -2.806 80 HZ2 LYS 11 2HZ LYS 11 -18.521 11.664 -1.523 81 HZ3 LYS 11 3HZ LYS 11 -18.491 12.540 -2.919 82 H HIS 12 H HIS 12 -11.817 11.917 -4.978 83 HA HIS 12 HA HIS 12 -12.605 10.134 -7.256 84 HB2 HIS 12 1HB HIS 12 -12.627 13.169 -7.066 85 HB3 HIS 12 2HB HIS 12 -13.005 12.243 -8.512 86 HD1 HIS 12 HD1 HIS 12 -15.125 10.501 -8.191 87 HD2 HIS 12 HD2 HIS 12 -14.892 13.649 -5.399 88 HE1 HIS 12 HE1 HIS 12 -17.370 10.741 -7.256 89 H SER 13 H SER 13 -9.960 11.344 -5.677 90 HA SER 13 HA SER 13 -8.220 10.692 -7.916 91 HB2 SER 13 1HB SER 13 -7.142 12.831 -8.151 92 HB3 SER 13 2HB SER 13 -8.865 13.050 -8.421 93 HG SER 13 HG SER 13 -7.242 13.940 -6.407 94 H CYS 14 H CYS 14 -5.933 10.775 -7.335 95 HA CYS 14 HA CYS 14 -5.600 10.163 -4.459 96 HB2 CYS 14 1HB CYS 14 -3.782 9.756 -6.863 97 HB3 CYS 14 2HB CYS 14 -3.317 9.372 -5.212 98 H SER 15 H SER 15 -3.847 11.011 -3.226 99 HA SER 15 HA SER 15 -3.220 13.814 -4.032 100 HB2 SER 15 1HB SER 15 -4.489 13.608 -1.958 101 HB3 SER 15 2HB SER 15 -3.308 12.484 -1.305 102 HG SER 15 HG SER 15 -1.880 14.448 -2.009 103 H VAL 16 H VAL 16 -1.325 13.864 -5.052 104 HA VAL 16 HA VAL 16 0.987 12.604 -3.637 105 HB VAL 16 HB VAL 16 0.560 12.866 -6.644 106 HG11 VAL 16 1HG1 VAL 16 2.695 11.687 -6.860 107 HG12 VAL 16 2HG1 VAL 16 2.881 13.263 -6.053 108 HG13 VAL 16 3HG1 VAL 16 2.912 11.763 -5.095 109 HG21 VAL 16 1HG2 VAL 16 0.595 10.392 -6.589 110 HG22 VAL 16 2HG2 VAL 16 0.745 10.435 -4.816 111 HG23 VAL 16 3HG2 VAL 16 -0.735 11.039 -5.600 112 H ASP 17 H ASP 17 2.562 13.942 -3.080 113 HA ASP 17 HA ASP 17 2.358 16.766 -3.732 114 HB2 ASP 17 1HB ASP 17 4.477 15.170 -2.240 115 HB3 ASP 17 2HB ASP 17 4.502 16.920 -2.406 116 H TRP 18 H TRP 18 3.884 18.060 -4.799 117 HA TRP 18 HA TRP 18 4.860 16.990 -7.250 118 HB2 TRP 18 1HB TRP 18 5.531 19.561 -5.772 119 HB3 TRP 18 2HB TRP 18 6.121 19.192 -7.386 120 HD1 TRP 18 HD1 TRP 18 3.162 20.619 -5.588 121 HE1 TRP 18 HE1 TRP 18 1.273 21.186 -7.261 122 HE3 TRP 18 HE3 TRP 18 5.020 18.210 -9.717 123 HZ2 TRP 18 HZ2 TRP 18 0.678 20.670 -9.973 124 HZ3 TRP 18 HZ3 TRP 18 3.740 18.284 -11.819 125 HH2 TRP 18 HH2 TRP 18 1.604 19.495 -11.953 126 H GLY 19 H GLY 19 6.648 15.954 -7.790 127 HA2 GLY 19 1HA GLY 19 9.064 15.647 -7.639 128 HA3 GLY 19 2HA GLY 19 8.991 16.074 -5.940 129 H LYS 20 H LYS 20 6.364 14.343 -5.967 130 HA LYS 20 HA LYS 20 7.777 11.798 -5.386 131 HB2 LYS 20 1HB LYS 20 4.952 12.735 -4.742 132 HB3 LYS 20 2HB LYS 20 5.591 11.150 -4.328 133 HG2 LYS 20 1HG LYS 20 7.326 12.228 -2.922 134 HG3 LYS 20 2HG LYS 20 6.639 13.810 -3.315 135 HD2 LYS 20 1HD LYS 20 4.468 13.094 -2.333 136 HD3 LYS 20 2HD LYS 20 5.192 11.537 -1.904 137 HE2 LYS 20 1HE LYS 20 6.799 12.638 -0.434 138 HE3 LYS 20 2HE LYS 20 6.220 14.228 -0.934 139 HZ1 LYS 20 1HZ LYS 20 5.284 13.567 1.157 140 HZ2 LYS 20 2HZ LYS 20 4.089 13.692 0.027 141 HZ3 LYS 20 3HZ LYS 20 4.630 12.205 0.496 142 H ALA 21 H ALA 21 6.783 9.760 -6.014 143 HA ALA 21 HA ALA 21 6.340 9.744 -8.853 144 HB1 ALA 21 1HB ALA 21 6.022 7.309 -8.558 145 HB2 ALA 21 2HB ALA 21 7.467 7.894 -7.699 146 HB3 ALA 21 3HB ALA 21 5.977 7.535 -6.795 147 H THR 22 H THR 22 4.554 9.386 -10.072 148 HA THR 22 HA THR 22 1.960 9.637 -8.613 149 HB THR 22 HB THR 22 1.060 10.592 -10.735 150 HG1 THR 22 HG1 THR 22 3.615 11.019 -11.752 151 HG21 THR 22 1HG2 THR 22 2.237 12.753 -10.601 152 HG22 THR 22 2HG2 THR 22 1.937 12.090 -8.977 153 HG23 THR 22 3HG2 THR 22 3.561 11.981 -9.698 154 H THR 23 H THR 23 3.275 7.124 -8.954 155 HA THR 23 HA THR 23 2.417 5.770 -11.323 156 HB THR 23 HB THR 23 3.169 4.645 -8.591 157 HG1 THR 23 HG1 THR 23 5.056 4.173 -10.277 158 HG21 THR 23 1HG2 THR 23 3.567 2.543 -9.813 159 HG22 THR 23 2HG2 THR 23 1.861 3.036 -9.935 160 HG23 THR 23 3HG2 THR 23 2.962 3.293 -11.309 161 H CYS 24 H CYS 24 1.022 5.991 -8.054 162 HA CYS 24 HA CYS 24 -1.104 4.132 -8.565 163 HB2 CYS 24 1HB CYS 24 -0.762 6.334 -6.500 164 HB3 CYS 24 2HB CYS 24 -2.159 5.267 -6.536 165 H ILE 25 H ILE 25 -0.777 7.639 -8.929 166 HA ILE 25 HA ILE 25 -3.474 8.233 -9.581 167 HB ILE 25 HB ILE 25 -0.849 9.490 -10.454 168 HG12 ILE 25 1HG1 ILE 25 -2.999 10.510 -8.588 169 HG13 ILE 25 2HG1 ILE 25 -1.585 9.615 -8.053 170 HG21 ILE 25 1HG2 ILE 25 -2.186 11.371 -11.312 171 HG22 ILE 25 2HG2 ILE 25 -2.533 9.876 -12.212 172 HG23 ILE 25 3HG2 ILE 25 -3.681 10.463 -10.985 173 HD11 ILE 25 1HD1 ILE 25 -1.257 12.009 -7.790 174 HD12 ILE 25 2HD1 ILE 25 -0.116 11.348 -8.987 175 HD13 ILE 25 3HD1 ILE 25 -1.548 12.257 -9.528 176 H ILE 26 H ILE 26 -0.754 7.213 -11.654 177 HA ILE 26 HA ILE 26 -2.250 7.224 -14.093 178 HB ILE 26 HB ILE 26 0.256 5.716 -13.253 179 HG12 ILE 26 1HG1 ILE 26 -0.061 8.056 -15.138 180 HG13 ILE 26 2HG1 ILE 26 0.283 8.236 -13.425 181 HG21 ILE 26 1HG2 ILE 26 0.570 5.221 -15.644 182 HG22 ILE 26 2HG2 ILE 26 -0.912 4.458 -15.023 183 HG23 ILE 26 3HG2 ILE 26 -1.017 5.938 -16.006 184 HD11 ILE 26 1HD1 ILE 26 2.319 8.372 -14.747 185 HD12 ILE 26 2HD1 ILE 26 2.353 6.940 -13.691 186 HD13 ILE 26 3HD1 ILE 26 2.005 6.759 -15.427 187 H ASN 27 H ASN 27 -1.523 4.637 -11.743 188 HA ASN 27 HA ASN 27 -2.755 2.580 -13.342 189 HB2 ASN 27 1HB ASN 27 -1.911 2.730 -10.438 190 HB3 ASN 27 2HB ASN 27 -2.673 1.299 -11.120 191 HD21 ASN 27 1HD2 ASN 27 0.997 0.895 -11.295 192 HD22 ASN 27 2HD2 ASN 27 -0.168 1.162 -10.042 193 H ASN 28 H ASN 28 -3.851 4.401 -10.475 194 HA ASN 28 HA ASN 28 -6.375 3.020 -10.328 195 HB2 ASN 28 1HB ASN 28 -5.409 5.653 -9.173 196 HB3 ASN 28 2HB ASN 28 -7.007 4.990 -8.855 197 HD21 ASN 28 1HD2 ASN 28 -4.867 3.954 -6.074 198 HD22 ASN 28 2HD2 ASN 28 -5.494 5.429 -6.732 199 H GLY 29 H GLY 29 -5.286 5.948 -11.968 200 HA2 GLY 29 1HA GLY 29 -7.836 6.896 -12.829 201 HA3 GLY 29 2HA GLY 29 -6.306 7.201 -13.631 202 H ALA 30 H ALA 30 -5.484 4.668 -14.362 203 HA ALA 30 HA ALA 30 -7.059 4.148 -16.684 204 HB1 ALA 30 1HB ALA 30 -5.600 2.171 -16.967 205 HB2 ALA 30 2HB ALA 30 -4.663 3.631 -16.571 206 HB3 ALA 30 3HB ALA 30 -4.974 2.407 -15.319 207 H LEU 31 H LEU 31 -6.850 2.515 -13.532 208 HA LEU 31 HA LEU 31 -8.639 0.380 -14.210 209 HB2 LEU 31 1HB LEU 31 -7.849 1.620 -11.555 210 HB3 LEU 31 2HB LEU 31 -8.889 0.199 -11.690 211 HG LEU 31 HG LEU 31 -6.040 0.335 -12.735 212 HD11 LEU 31 1HD1 LEU 31 -5.479 -1.022 -10.767 213 HD12 LEU 31 2HD1 LEU 31 -6.102 0.580 -10.306 214 HD13 LEU 31 3HD1 LEU 31 -7.149 -0.853 -10.175 215 HD21 LEU 31 1HD2 LEU 31 -6.307 -2.118 -12.868 216 HD22 LEU 31 2HD2 LEU 31 -7.989 -1.966 -12.306 217 HD23 LEU 31 3HD2 LEU 31 -7.512 -1.287 -13.880 218 H ALA 32 H ALA 32 -9.119 3.606 -12.809 219 HA ALA 32 HA ALA 32 -11.897 3.344 -12.260 220 HB1 ALA 32 1HB ALA 32 -11.936 5.815 -12.350 221 HB2 ALA 32 2HB ALA 32 -10.547 5.212 -11.416 222 HB3 ALA 32 3HB ALA 32 -10.313 5.807 -13.075 223 H TRP 33 H TRP 33 -10.183 4.432 -15.190 224 HA TRP 33 HA TRP 33 -12.525 4.963 -16.731 225 HB2 TRP 33 1HB TRP 33 -10.323 5.764 -17.429 226 HB3 TRP 33 2HB TRP 33 -9.729 4.117 -17.583 227 HD1 TRP 33 HD1 TRP 33 -12.090 6.623 -19.320 228 HE1 TRP 33 HE1 TRP 33 -12.475 5.857 -21.760 229 HE3 TRP 33 HE3 TRP 33 -9.708 2.087 -19.105 230 HZ2 TRP 33 HZ2 TRP 33 -11.837 3.618 -23.358 231 HZ3 TRP 33 HZ3 TRP 33 -9.632 0.680 -21.125 232 HH2 TRP 33 HH2 TRP 33 -10.675 1.429 -23.223 233 H ALA 34 H ALA 34 -10.556 2.020 -16.330 234 HA ALA 34 HA ALA 34 -11.907 0.556 -18.390 235 HB1 ALA 34 1HB ALA 34 -10.783 -1.420 -17.413 236 HB2 ALA 34 2HB ALA 34 -9.661 -0.052 -17.609 237 HB3 ALA 34 3HB ALA 34 -10.314 -0.444 -16.001 238 H THR 35 H THR 35 -12.396 0.825 -14.889 239 HA THR 35 HA THR 35 -14.517 -1.242 -15.037 240 HB THR 35 HB THR 35 -14.470 -1.191 -12.571 241 HG1 THR 35 HG1 THR 35 -12.385 0.741 -12.837 242 HG21 THR 35 1HG2 THR 35 -12.170 -2.010 -12.240 243 HG22 THR 35 2HG2 THR 35 -12.855 -2.634 -13.760 244 HG23 THR 35 3HG2 THR 35 -11.686 -1.294 -13.795 245 H GLY 36 H GLY 36 -14.123 2.156 -14.984 246 HA2 GLY 36 1HA GLY 36 -15.822 3.777 -15.190 247 HA3 GLY 36 2HA GLY 36 -17.030 2.554 -14.837 248 H GLY 37 H GLY 37 -14.185 2.992 -12.816 249 HA2 GLY 37 1HA GLY 37 -15.979 3.753 -10.561 250 HA3 GLY 37 2HA GLY 37 -14.389 3.030 -10.409 251 H HIS 38 H HIS 38 -13.625 4.630 -9.010 252 HA HIS 38 HA HIS 38 -13.001 7.230 -10.354 253 HB2 HIS 38 1HB HIS 38 -13.956 6.863 -7.491 254 HB3 HIS 38 2HB HIS 38 -13.298 8.357 -8.144 255 HD2 HIS 38 HD2 HIS 38 -16.595 6.261 -8.286 256 HE1 HIS 38 HE1 HIS 38 -17.221 9.922 -10.375 257 HE2 HIS 38 HE2 HIS 38 -18.325 7.817 -9.452 258 H GLN 39 H GLN 39 -11.038 8.123 -9.927 259 HA GLN 39 HA GLN 39 -8.931 6.332 -9.252 260 HB2 GLN 39 1HB GLN 39 -8.652 8.343 -10.692 261 HB3 GLN 39 2HB GLN 39 -8.910 9.377 -9.294 262 HG2 GLN 39 1HG GLN 39 -6.896 8.435 -8.230 263 HG3 GLN 39 2HG GLN 39 -6.626 7.432 -9.682 264 HE21 GLN 39 1HE2 GLN 39 -5.653 10.179 -11.763 265 HE22 GLN 39 2HE2 GLN 39 -6.518 8.678 -11.787 266 H GLY 40 H GLY 40 -8.058 5.709 -7.414 267 HA2 GLY 40 1HA GLY 40 -7.177 6.252 -5.202 268 HA3 GLY 40 2HA GLY 40 -8.495 7.387 -4.981 269 H ASN 41 H ASN 41 -10.070 5.009 -6.456 270 HA ASN 41 HA ASN 41 -10.627 3.537 -3.919 271 HB2 ASN 41 1HB ASN 41 -12.332 3.979 -6.390 272 HB3 ASN 41 2HB ASN 41 -12.772 2.896 -5.077 273 HD21 ASN 41 1HD2 ASN 41 -13.238 6.906 -4.742 274 HD22 ASN 41 2HD2 ASN 41 -12.502 6.175 -6.128 275 H HIS 42 H HIS 42 -8.366 2.980 -5.653 276 HA HIS 42 HA HIS 42 -9.062 0.152 -6.326 277 HB2 HIS 42 1HB HIS 42 -7.358 1.972 -8.065 278 HB3 HIS 42 2HB HIS 42 -7.692 0.271 -8.352 279 HD1 HIS 42 HD1 HIS 42 -10.343 -0.309 -8.750 280 HD2 HIS 42 HD2 HIS 42 -9.281 3.741 -9.230 281 HE1 HIS 42 HE1 HIS 42 -12.118 0.699 -10.095 282 H LYS 43 H LYS 43 -7.346 -1.329 -6.241 283 HA LYS 43 HA LYS 43 -5.531 -0.769 -4.066 284 HB2 LYS 43 1HB LYS 43 -6.519 -3.018 -4.499 285 HB3 LYS 43 2HB LYS 43 -5.589 -3.131 -5.988 286 HG2 LYS 43 1HG LYS 43 -3.496 -3.094 -4.726 287 HG3 LYS 43 2HG LYS 43 -4.389 -2.881 -3.214 288 HD2 LYS 43 1HD LYS 43 -5.518 -5.056 -3.574 289 HD3 LYS 43 2HD LYS 43 -4.617 -5.270 -5.082 290 HE2 LYS 43 1HE LYS 43 -2.489 -5.213 -3.820 291 HE3 LYS 43 2HE LYS 43 -3.386 -5.000 -2.314 292 HZ1 LYS 43 1HZ LYS 43 -2.777 -7.280 -2.664 293 HZ2 LYS 43 2HZ LYS 43 -4.419 -7.132 -2.697 294 HZ3 LYS 43 3HZ LYS 43 -3.580 -7.331 -4.102 295 H CYS 44 H CYS 44 -3.464 -0.192 -4.028 296 HA CYS 44 HA CYS 44 -1.834 -0.414 -6.473 297 HB2 CYS 44 1HB CYS 44 -2.925 1.805 -6.691 298 HB3 CYS 44 2HB CYS 44 -2.318 2.263 -5.108 Start of MODEL 4 1 H1 LYS 1 1H LYS 1 0.281 -1.860 -0.710 2 H2 LYS 1 2H LYS 1 1.453 -1.049 0.086 3 H3 LYS 1 3H LYS 1 0.890 -0.481 -1.336 4 HA LYS 1 HA LYS 1 2.367 -2.957 -0.930 5 HB2 LYS 1 1HB LYS 1 0.687 -3.126 -2.741 6 HB3 LYS 1 2HB LYS 1 1.326 -1.666 -3.484 7 HG2 LYS 1 1HG LYS 1 3.436 -2.767 -3.965 8 HG3 LYS 1 2HG LYS 1 2.923 -4.212 -3.083 9 HD2 LYS 1 1HD LYS 1 1.066 -4.534 -4.691 10 HD3 LYS 1 2HD LYS 1 1.584 -3.090 -5.573 11 HE2 LYS 1 1HE LYS 1 3.766 -4.152 -6.040 12 HE3 LYS 1 2HE LYS 1 3.261 -5.592 -5.151 13 HZ1 LYS 1 1HZ LYS 1 2.965 -5.858 -7.503 14 HZ2 LYS 1 2HZ LYS 1 1.497 -5.889 -6.751 15 HZ3 LYS 1 3HZ LYS 1 1.971 -4.545 -7.582 16 H TYR 2 H TYR 2 2.315 0.348 -2.262 17 HA TYR 2 HA TYR 2 5.294 0.225 -2.416 18 HB2 TYR 2 1HB TYR 2 3.330 2.077 -3.828 19 HB3 TYR 2 2HB TYR 2 5.079 2.164 -3.974 20 HD1 TYR 2 HD1 TYR 2 2.074 0.667 -5.205 21 HD2 TYR 2 HD2 TYR 2 6.318 0.116 -4.892 22 HE1 TYR 2 HE1 TYR 2 2.001 -0.960 -7.065 23 HE2 TYR 2 HE2 TYR 2 6.244 -1.509 -6.752 24 HH TYR 2 HH TYR 2 4.978 -2.442 -8.331 25 H TYR 3 H TYR 3 3.365 0.863 -0.096 26 HA TYR 3 HA TYR 3 3.652 3.638 0.515 27 HB2 TYR 3 1HB TYR 3 2.013 2.152 1.633 28 HB3 TYR 3 2HB TYR 3 3.325 1.263 2.393 29 HD1 TYR 3 HD1 TYR 3 1.710 4.607 2.195 30 HD2 TYR 3 HD2 TYR 3 4.297 1.995 4.404 31 HE1 TYR 3 HE1 TYR 3 1.671 6.181 4.100 32 HE2 TYR 3 HE2 TYR 3 4.260 3.568 6.310 33 HH TYR 3 HH TYR 3 3.486 5.490 7.093 34 H GLY 4 H GLY 4 5.318 4.809 1.081 35 HA2 GLY 4 1HA GLY 4 7.160 5.275 2.556 36 HA3 GLY 4 2HA GLY 4 7.483 3.556 2.690 37 H ASN 5 H ASN 5 6.848 3.952 -0.493 38 HA ASN 5 HA ASN 5 9.742 4.133 -1.133 39 HB2 ASN 5 1HB ASN 5 7.354 3.140 -2.719 40 HB3 ASN 5 2HB ASN 5 8.975 3.281 -3.386 41 HD21 ASN 5 1HD2 ASN 5 8.181 -0.148 -1.942 42 HD22 ASN 5 2HD2 ASN 5 7.231 0.937 -2.900 43 H GLY 6 H GLY 6 7.244 6.219 -0.858 44 HA2 GLY 6 1HA GLY 6 7.596 8.550 -1.392 45 HA3 GLY 6 2HA GLY 6 8.538 8.078 -2.796 46 H VAL 7 H VAL 7 6.371 5.928 -3.301 47 HA VAL 7 HA VAL 7 4.292 7.764 -4.413 48 HB VAL 7 HB VAL 7 5.446 5.295 -5.779 49 HG11 VAL 7 1HG1 VAL 7 4.121 6.022 -7.704 50 HG12 VAL 7 2HG1 VAL 7 3.101 5.649 -6.294 51 HG13 VAL 7 3HG1 VAL 7 3.434 7.343 -6.730 52 HG21 VAL 7 1HG2 VAL 7 6.413 6.916 -7.381 53 HG22 VAL 7 2HG2 VAL 7 5.797 8.260 -6.390 54 HG23 VAL 7 3HG2 VAL 7 7.049 7.175 -5.739 55 H THR 8 H THR 8 2.579 7.381 -3.153 56 HA THR 8 HA THR 8 1.471 4.657 -3.116 57 HB THR 8 HB THR 8 2.962 4.680 -1.118 58 HG1 THR 8 HG1 THR 8 0.731 3.692 -1.220 59 HG21 THR 8 1HG2 THR 8 2.397 6.152 0.776 60 HG22 THR 8 2HG2 THR 8 2.873 7.105 -0.650 61 HG23 THR 8 3HG2 THR 8 1.155 6.954 -0.213 62 H CYS 9 H CYS 9 -0.725 4.558 -2.611 63 HA CYS 9 HA CYS 9 -2.050 7.215 -2.261 64 HB2 CYS 9 1HB CYS 9 -2.977 4.822 -3.893 65 HB3 CYS 9 2HB CYS 9 -3.997 6.201 -3.511 66 H GLY 10 H GLY 10 -3.818 7.333 -0.897 67 HA2 GLY 10 1HA GLY 10 -4.241 4.980 0.884 68 HA3 GLY 10 2HA GLY 10 -4.699 6.635 1.243 69 H LYS 11 H LYS 11 -6.802 5.736 1.789 70 HA LYS 11 HA LYS 11 -8.440 4.917 -0.552 71 HB2 LYS 11 1HB LYS 11 -9.031 4.885 2.434 72 HB3 LYS 11 2HB LYS 11 -10.179 4.406 1.192 73 HG2 LYS 11 1HG LYS 11 -8.639 2.603 0.475 74 HG3 LYS 11 2HG LYS 11 -7.516 3.073 1.757 75 HD2 LYS 11 1HD LYS 11 -9.254 2.614 3.456 76 HD3 LYS 11 2HD LYS 11 -10.383 2.152 2.175 77 HE2 LYS 11 1HE LYS 11 -8.880 0.316 1.499 78 HE3 LYS 11 2HE LYS 11 -7.732 0.782 2.756 79 HZ1 LYS 11 1HZ LYS 11 -9.123 -1.022 3.459 80 HZ2 LYS 11 2HZ LYS 11 -9.419 0.304 4.394 81 HZ3 LYS 11 3HZ LYS 11 -10.491 -0.134 3.219 82 H HIS 12 H HIS 12 -7.425 7.727 0.474 83 HA HIS 12 HA HIS 12 -10.055 9.061 -0.027 84 HB2 HIS 12 1HB HIS 12 -8.007 9.877 2.068 85 HB3 HIS 12 2HB HIS 12 -9.419 10.819 1.610 86 HD1 HIS 12 HD1 HIS 12 -11.805 9.407 1.944 87 HD2 HIS 12 HD2 HIS 12 -8.516 8.100 4.230 88 HE1 HIS 12 HE1 HIS 12 -12.745 8.164 3.827 89 H SER 13 H SER 13 -6.509 9.319 -0.002 90 HA SER 13 HA SER 13 -6.627 10.743 -2.555 91 HB2 SER 13 1HB SER 13 -5.465 12.727 -1.840 92 HB3 SER 13 2HB SER 13 -6.920 12.559 -0.869 93 HG SER 13 HG SER 13 -4.261 12.273 -0.194 94 H CYS 14 H CYS 14 -4.450 11.161 -3.442 95 HA CYS 14 HA CYS 14 -2.635 8.958 -2.624 96 HB2 CYS 14 1HB CYS 14 -2.807 10.641 -5.149 97 HB3 CYS 14 2HB CYS 14 -1.507 9.498 -4.839 98 H SER 15 H SER 15 -0.356 9.290 -2.489 99 HA SER 15 HA SER 15 0.471 12.118 -2.055 100 HB2 SER 15 1HB SER 15 -0.044 11.185 0.149 101 HB3 SER 15 2HB SER 15 0.980 9.793 -0.170 102 HG SER 15 HG SER 15 2.624 11.520 -0.600 103 H VAL 16 H VAL 16 1.873 12.403 -3.659 104 HA VAL 16 HA VAL 16 4.017 10.343 -3.976 105 HB VAL 16 HB VAL 16 2.905 12.287 -6.045 106 HG11 VAL 16 1HG1 VAL 16 4.376 11.139 -7.628 107 HG12 VAL 16 2HG1 VAL 16 5.291 11.953 -6.337 108 HG13 VAL 16 3HG1 VAL 16 5.069 10.187 -6.292 109 HG21 VAL 16 1HG2 VAL 16 2.116 10.227 -7.166 110 HG22 VAL 16 2HG2 VAL 16 2.736 9.253 -5.812 111 HG23 VAL 16 3HG2 VAL 16 1.396 10.394 -5.547 112 H ASP 17 H ASP 17 5.987 10.940 -3.418 113 HA ASP 17 HA ASP 17 6.562 13.606 -2.514 114 HB2 ASP 17 1HB ASP 17 8.326 11.200 -3.088 115 HB3 ASP 17 2HB ASP 17 8.967 12.721 -2.483 116 H TRP 18 H TRP 18 7.928 15.178 -3.351 117 HA TRP 18 HA TRP 18 7.691 15.620 -6.159 118 HB2 TRP 18 1HB TRP 18 9.474 16.908 -4.059 119 HB3 TRP 18 2HB TRP 18 9.372 17.476 -5.719 120 HD1 TRP 18 HD1 TRP 18 7.672 17.772 -2.394 121 HE1 TRP 18 HE1 TRP 18 5.556 19.247 -2.589 122 HE3 TRP 18 HE3 TRP 18 7.340 18.004 -7.507 123 HZ2 TRP 18 HZ2 TRP 18 3.979 20.353 -4.653 124 HZ3 TRP 18 HZ3 TRP 18 5.503 19.286 -8.528 125 HH2 TRP 18 HH2 TRP 18 3.847 20.447 -7.129 126 H GLY 19 H GLY 19 8.846 14.978 -7.835 127 HA2 GLY 19 1HA GLY 19 10.937 14.515 -8.951 128 HA3 GLY 19 2HA GLY 19 11.653 14.074 -7.412 129 H LYS 20 H LYS 20 8.764 12.686 -7.115 130 HA LYS 20 HA LYS 20 9.723 10.111 -8.252 131 HB2 LYS 20 1HB LYS 20 7.530 10.634 -6.207 132 HB3 LYS 20 2HB LYS 20 8.115 9.056 -6.712 133 HG2 LYS 20 1HG LYS 20 9.777 11.156 -5.285 134 HG3 LYS 20 2HG LYS 20 9.014 9.751 -4.526 135 HD2 LYS 20 1HD LYS 20 10.338 8.266 -6.054 136 HD3 LYS 20 2HD LYS 20 11.163 9.702 -6.676 137 HE2 LYS 20 1HE LYS 20 11.949 10.219 -4.369 138 HE3 LYS 20 2HE LYS 20 11.175 8.742 -3.791 139 HZ1 LYS 20 1HZ LYS 20 13.499 8.411 -4.216 140 HZ2 LYS 20 2HZ LYS 20 12.607 7.488 -5.252 141 HZ3 LYS 20 3HZ LYS 20 13.331 8.869 -5.791 142 H ALA 21 H ALA 21 8.158 8.638 -9.192 143 HA ALA 21 HA ALA 21 6.539 10.051 -11.155 144 HB1 ALA 21 1HB ALA 21 6.077 7.788 -12.042 145 HB2 ALA 21 2HB ALA 21 7.819 8.055 -11.789 146 HB3 ALA 21 3HB ALA 21 6.890 7.077 -10.629 147 H THR 22 H THR 22 4.311 9.740 -11.563 148 HA THR 22 HA THR 22 2.764 9.306 -9.066 149 HB THR 22 HB THR 22 0.875 10.344 -10.340 150 HG1 THR 22 HG1 THR 22 1.162 10.971 -12.404 151 HG21 THR 22 1HG2 THR 22 1.817 12.619 -10.412 152 HG22 THR 22 2HG2 THR 22 2.379 11.744 -8.968 153 HG23 THR 22 3HG2 THR 22 3.462 11.944 -10.365 154 H THR 23 H THR 23 3.721 6.952 -9.938 155 HA THR 23 HA THR 23 2.320 5.737 -12.100 156 HB THR 23 HB THR 23 3.723 4.453 -9.718 157 HG1 THR 23 HG1 THR 23 5.143 4.135 -11.840 158 HG21 THR 23 1HG2 THR 23 3.827 2.442 -11.138 159 HG22 THR 23 2HG2 THR 23 2.139 2.898 -10.804 160 HG23 THR 23 3HG2 THR 23 2.866 3.268 -12.385 161 H CYS 24 H CYS 24 1.763 5.625 -8.580 162 HA CYS 24 HA CYS 24 -0.391 3.762 -8.678 163 HB2 CYS 24 1HB CYS 24 0.367 5.912 -6.673 164 HB3 CYS 24 2HB CYS 24 -1.014 4.851 -6.434 165 H ILE 25 H ILE 25 -0.305 7.317 -8.825 166 HA ILE 25 HA ILE 25 -3.128 7.719 -8.851 167 HB ILE 25 HB ILE 25 -0.834 9.360 -9.991 168 HG12 ILE 25 1HG1 ILE 25 -2.582 9.866 -7.577 169 HG13 ILE 25 2HG1 ILE 25 -1.042 9.026 -7.500 170 HG21 ILE 25 1HG2 ILE 25 -2.459 11.198 -10.214 171 HG22 ILE 25 2HG2 ILE 25 -2.891 9.831 -11.267 172 HG23 ILE 25 3HG2 ILE 25 -3.775 10.096 -9.745 173 HD11 ILE 25 1HD1 ILE 25 -0.793 11.369 -6.904 174 HD12 ILE 25 2HD1 ILE 25 0.099 11.006 -8.402 175 HD13 ILE 25 3HD1 ILE 25 -1.462 11.858 -8.479 176 H ILE 26 H ILE 26 -0.778 7.256 -11.494 177 HA ILE 26 HA ILE 26 -2.645 7.487 -13.630 178 HB ILE 26 HB ILE 26 -0.014 5.979 -13.394 179 HG12 ILE 26 1HG1 ILE 26 -0.677 8.507 -14.912 180 HG13 ILE 26 2HG1 ILE 26 -0.066 8.503 -13.264 181 HG21 ILE 26 1HG2 ILE 26 -0.081 5.776 -15.847 182 HG22 ILE 26 2HG2 ILE 26 -1.427 4.890 -15.095 183 HG23 ILE 26 3HG2 ILE 26 -1.721 6.468 -15.863 184 HD11 ILE 26 1HD1 ILE 26 1.728 8.868 -14.864 185 HD12 ILE 26 2HD1 ILE 26 1.960 7.326 -14.005 186 HD13 ILE 26 3HD1 ILE 26 1.342 7.333 -15.675 187 H ASN 27 H ASN 27 -1.565 4.671 -11.735 188 HA ASN 27 HA ASN 27 -3.003 2.719 -13.238 189 HB2 ASN 27 1HB ASN 27 -2.013 2.790 -10.378 190 HB3 ASN 27 2HB ASN 27 -2.852 1.396 -11.045 191 HD21 ASN 27 1HD2 ASN 27 0.809 0.924 -11.405 192 HD22 ASN 27 2HD2 ASN 27 -0.273 1.228 -10.087 193 H ASN 28 H ASN 28 -3.925 4.664 -10.411 194 HA ASN 28 HA ASN 28 -6.491 3.452 -10.050 195 HB2 ASN 28 1HB ASN 28 -5.353 6.156 -9.311 196 HB3 ASN 28 2HB ASN 28 -7.018 5.718 -8.947 197 HD21 ASN 28 1HD2 ASN 28 -5.039 4.926 -5.971 198 HD22 ASN 28 2HD2 ASN 28 -5.485 6.334 -6.876 199 H GLY 29 H GLY 29 -5.410 6.198 -12.025 200 HA2 GLY 29 1HA GLY 29 -7.967 6.928 -13.063 201 HA3 GLY 29 2HA GLY 29 -6.425 7.215 -13.847 202 H ALA 30 H ALA 30 -5.494 4.607 -14.203 203 HA ALA 30 HA ALA 30 -6.832 3.827 -16.579 204 HB1 ALA 30 1HB ALA 30 -5.421 1.799 -16.468 205 HB2 ALA 30 2HB ALA 30 -4.484 3.273 -16.129 206 HB3 ALA 30 3HB ALA 30 -4.980 2.207 -14.794 207 H LEU 31 H LEU 31 -7.082 2.612 -13.254 208 HA LEU 31 HA LEU 31 -8.836 0.436 -13.830 209 HB2 LEU 31 1HB LEU 31 -8.452 2.134 -11.344 210 HB3 LEU 31 2HB LEU 31 -9.511 0.722 -11.398 211 HG LEU 31 HG LEU 31 -6.524 0.641 -11.950 212 HD11 LEU 31 1HD1 LEU 31 -6.351 -0.338 -9.706 213 HD12 LEU 31 2HD1 LEU 31 -6.978 1.326 -9.651 214 HD13 LEU 31 3HD1 LEU 31 -8.087 -0.050 -9.446 215 HD21 LEU 31 1HD2 LEU 31 -6.861 -1.794 -11.686 216 HD22 LEU 31 2HD2 LEU 31 -8.606 -1.527 -11.455 217 HD23 LEU 31 3HD2 LEU 31 -7.849 -1.151 -13.021 218 H ALA 32 H ALA 32 -9.437 3.859 -13.085 219 HA ALA 32 HA ALA 32 -12.279 3.670 -12.973 220 HB1 ALA 32 1HB ALA 32 -12.244 6.110 -13.377 221 HB2 ALA 32 2HB ALA 32 -11.050 5.628 -12.149 222 HB3 ALA 32 3HB ALA 32 -10.520 6.006 -13.804 223 H TRP 33 H TRP 33 -10.023 4.058 -15.664 224 HA TRP 33 HA TRP 33 -12.176 4.423 -17.607 225 HB2 TRP 33 1HB TRP 33 -9.182 3.983 -17.857 226 HB3 TRP 33 2HB TRP 33 -10.239 4.074 -19.257 227 HD1 TRP 33 HD1 TRP 33 -8.117 6.221 -17.201 228 HE1 TRP 33 HE1 TRP 33 -8.667 8.725 -17.537 229 HE3 TRP 33 HE3 TRP 33 -12.634 5.724 -19.578 230 HZ2 TRP 33 HZ2 TRP 33 -10.748 10.260 -18.669 231 HZ3 TRP 33 HZ3 TRP 33 -13.855 7.751 -20.260 232 HH2 TRP 33 HH2 TRP 33 -12.931 9.987 -19.819 233 H ALA 34 H ALA 34 -10.355 1.777 -16.238 234 HA ALA 34 HA ALA 34 -10.919 -0.078 -18.394 235 HB1 ALA 34 1HB ALA 34 -10.013 -1.779 -16.844 236 HB2 ALA 34 2HB ALA 34 -8.949 -0.358 -16.957 237 HB3 ALA 34 3HB ALA 34 -10.001 -0.573 -15.538 238 H THR 35 H THR 35 -12.058 0.059 -14.995 239 HA THR 35 HA THR 35 -14.511 -1.377 -15.919 240 HB THR 35 HB THR 35 -14.552 -2.573 -13.759 241 HG1 THR 35 HG1 THR 35 -13.298 -0.881 -12.646 242 HG21 THR 35 1HG2 THR 35 -12.612 -4.045 -14.134 243 HG22 THR 35 2HG2 THR 35 -13.392 -3.615 -15.675 244 HG23 THR 35 3HG2 THR 35 -11.879 -2.816 -15.191 245 H GLY 36 H GLY 36 -13.123 1.237 -14.156 246 HA2 GLY 36 1HA GLY 36 -14.575 3.161 -13.657 247 HA3 GLY 36 2HA GLY 36 -15.855 2.041 -13.231 248 H GLY 37 H GLY 37 -14.732 4.189 -11.621 249 HA2 GLY 37 1HA GLY 37 -14.652 3.084 -9.074 250 HA3 GLY 37 2HA GLY 37 -12.981 3.031 -9.603 251 H HIS 38 H HIS 38 -12.373 4.544 -8.000 252 HA HIS 38 HA HIS 38 -13.097 7.364 -8.678 253 HB2 HIS 38 1HB HIS 38 -12.942 6.208 -5.869 254 HB3 HIS 38 2HB HIS 38 -13.144 7.908 -6.265 255 HD2 HIS 38 HD2 HIS 38 -15.286 4.782 -5.719 256 HE1 HIS 38 HE1 HIS 38 -17.827 7.752 -7.421 257 HE2 HIS 38 HE2 HIS 38 -17.733 5.475 -6.277 258 H GLN 39 H GLN 39 -11.196 7.800 -9.688 259 HA GLN 39 HA GLN 39 -8.651 6.878 -8.930 260 HB2 GLN 39 1HB GLN 39 -9.166 7.989 -11.095 261 HB3 GLN 39 2HB GLN 39 -9.353 9.526 -10.261 262 HG2 GLN 39 1HG GLN 39 -7.006 9.468 -9.578 263 HG3 GLN 39 2HG GLN 39 -6.809 7.893 -10.398 264 HE21 GLN 39 1HE2 GLN 39 -5.514 9.923 -12.991 265 HE22 GLN 39 2HE2 GLN 39 -5.104 8.954 -11.616 266 H GLY 40 H GLY 40 -7.421 7.195 -7.236 267 HA2 GLY 40 1HA GLY 40 -6.173 8.732 -5.818 268 HA3 GLY 40 2HA GLY 40 -7.532 9.840 -5.853 269 H ASN 41 H ASN 41 -9.211 7.173 -5.580 270 HA ASN 41 HA ASN 41 -9.046 7.163 -2.596 271 HB2 ASN 41 1HB ASN 41 -11.408 6.723 -4.450 272 HB3 ASN 41 2HB ASN 41 -11.456 6.437 -2.715 273 HD21 ASN 41 1HD2 ASN 41 -11.734 10.176 -4.237 274 HD22 ASN 41 2HD2 ASN 41 -11.495 8.781 -5.236 275 H HIS 42 H HIS 42 -7.547 5.492 -4.568 276 HA HIS 42 HA HIS 42 -8.427 2.845 -3.470 277 HB2 HIS 42 1HB HIS 42 -7.159 3.382 -6.181 278 HB3 HIS 42 2HB HIS 42 -7.529 1.797 -5.518 279 HD1 HIS 42 HD1 HIS 42 -10.208 1.418 -4.973 280 HD2 HIS 42 HD2 HIS 42 -9.307 4.526 -7.672 281 HE1 HIS 42 HE1 HIS 42 -12.257 1.824 -6.239 282 H LYS 43 H LYS 43 -7.037 1.951 -2.153 283 HA LYS 43 HA LYS 43 -4.574 3.244 -1.520 284 HB2 LYS 43 1HB LYS 43 -5.912 1.848 0.069 285 HB3 LYS 43 2HB LYS 43 -5.451 0.411 -0.833 286 HG2 LYS 43 1HG LYS 43 -3.103 0.757 -0.264 287 HG3 LYS 43 2HG LYS 43 -3.504 2.271 0.560 288 HD2 LYS 43 1HD LYS 43 -4.932 1.024 2.154 289 HD3 LYS 43 2HD LYS 43 -4.520 -0.489 1.334 290 HE2 LYS 43 1HE LYS 43 -2.132 -0.132 1.877 291 HE3 LYS 43 2HE LYS 43 -2.543 1.375 2.700 292 HZ1 LYS 43 1HZ LYS 43 -2.320 -0.436 4.236 293 HZ2 LYS 43 2HZ LYS 43 -3.879 0.104 4.237 294 HZ3 LYS 43 3HZ LYS 43 -3.493 -1.305 3.468 295 H CYS 44 H CYS 44 -2.531 2.979 -2.132 296 HA CYS 44 HA CYS 44 -1.887 0.685 -3.916 297 HB2 CYS 44 1HB CYS 44 -2.439 2.603 -5.377 298 HB3 CYS 44 2HB CYS 44 -1.264 3.601 -4.529 Start of MODEL 5 1 H1 LYS 1 1H LYS 1 1.108 -0.303 0.086 2 H2 LYS 1 2H LYS 1 2.373 0.159 -0.838 3 H3 LYS 1 3H LYS 1 0.917 -0.112 -1.524 4 HA LYS 1 HA LYS 1 2.617 -2.097 -0.241 5 HB2 LYS 1 1HB LYS 1 -0.110 -2.317 -1.570 6 HB3 LYS 1 2HB LYS 1 0.918 -3.704 -1.237 7 HG2 LYS 1 1HG LYS 1 0.837 -3.191 1.177 8 HG3 LYS 1 2HG LYS 1 -0.203 -1.799 0.839 9 HD2 LYS 1 1HD LYS 1 -1.899 -3.305 -0.153 10 HD3 LYS 1 2HD LYS 1 -0.858 -4.697 0.183 11 HE2 LYS 1 1HE LYS 1 -0.980 -4.221 2.599 12 HE3 LYS 1 2HE LYS 1 -1.983 -2.803 2.281 13 HZ1 LYS 1 1HZ LYS 1 -3.298 -4.693 2.902 14 HZ2 LYS 1 2HZ LYS 1 -3.645 -4.261 1.348 15 HZ3 LYS 1 3HZ LYS 1 -2.708 -5.585 1.647 16 H TYR 2 H TYR 2 1.376 -0.603 -3.190 17 HA TYR 2 HA TYR 2 2.608 -2.383 -5.044 18 HB2 TYR 2 1HB TYR 2 0.870 -0.802 -5.732 19 HB3 TYR 2 2HB TYR 2 1.890 0.563 -5.301 20 HD1 TYR 2 HD1 TYR 2 1.539 -2.293 -7.643 21 HD2 TYR 2 HD2 TYR 2 3.515 1.419 -6.791 22 HE1 TYR 2 HE1 TYR 2 2.464 -2.259 -9.935 23 HE2 TYR 2 HE2 TYR 2 4.440 1.453 -9.083 24 HH TYR 2 HH TYR 2 3.748 -1.170 -11.384 25 H TYR 3 H TYR 3 3.737 0.768 -3.774 26 HA TYR 3 HA TYR 3 6.507 -0.124 -4.450 27 HB2 TYR 3 1HB TYR 3 5.637 1.687 -5.985 28 HB3 TYR 3 2HB TYR 3 5.475 2.735 -4.583 29 HD1 TYR 3 HD1 TYR 3 8.147 0.383 -5.781 30 HD2 TYR 3 HD2 TYR 3 7.096 4.353 -4.538 31 HE1 TYR 3 HE1 TYR 3 10.503 1.085 -6.031 32 HE2 TYR 3 HE2 TYR 3 9.452 5.055 -4.789 33 HH TYR 3 HH TYR 3 11.958 2.751 -5.823 34 H GLY 4 H GLY 4 5.167 2.703 -2.713 35 HA2 GLY 4 1HA GLY 4 4.875 2.904 -0.379 36 HA3 GLY 4 2HA GLY 4 5.718 1.385 -0.142 37 H ASN 5 H ASN 5 7.636 2.976 -2.257 38 HA ASN 5 HA ASN 5 9.297 4.099 -0.043 39 HB2 ASN 5 1HB ASN 5 10.087 2.890 -2.710 40 HB3 ASN 5 2HB ASN 5 11.209 3.733 -1.652 41 HD21 ASN 5 1HD2 ASN 5 10.556 -0.119 -1.101 42 HD22 ASN 5 2HD2 ASN 5 10.204 0.776 -2.541 43 H GLY 6 H GLY 6 7.145 5.502 -1.441 44 HA2 GLY 6 1HA GLY 6 7.798 8.046 -1.563 45 HA3 GLY 6 2HA GLY 6 8.689 7.536 -2.984 46 H VAL 7 H VAL 7 6.331 5.411 -3.154 47 HA VAL 7 HA VAL 7 4.303 7.265 -4.315 48 HB VAL 7 HB VAL 7 5.305 4.690 -5.602 49 HG11 VAL 7 1HG1 VAL 7 3.866 5.325 -7.477 50 HG12 VAL 7 2HG1 VAL 7 2.935 5.056 -5.984 51 HG13 VAL 7 3HG1 VAL 7 3.263 6.714 -6.542 52 HG21 VAL 7 1HG2 VAL 7 6.187 6.195 -7.357 53 HG22 VAL 7 2HG2 VAL 7 5.657 7.605 -6.411 54 HG23 VAL 7 3HG2 VAL 7 6.933 6.539 -5.779 55 H THR 8 H THR 8 2.512 7.003 -3.177 56 HA THR 8 HA THR 8 1.279 4.362 -3.105 57 HB THR 8 HB THR 8 2.701 4.290 -1.048 58 HG1 THR 8 HG1 THR 8 0.382 3.460 -1.281 59 HG21 THR 8 1HG2 THR 8 2.122 5.764 0.840 60 HG22 THR 8 2HG2 THR 8 2.704 6.710 -0.551 61 HG23 THR 8 3HG2 THR 8 0.964 6.635 -0.191 62 H CYS 9 H CYS 9 -0.940 4.402 -2.566 63 HA CYS 9 HA CYS 9 -2.088 7.152 -2.334 64 HB2 CYS 9 1HB CYS 9 -3.118 4.759 -3.896 65 HB3 CYS 9 2HB CYS 9 -4.114 6.159 -3.522 66 H GLY 10 H GLY 10 -3.848 7.448 -0.993 67 HA2 GLY 10 1HA GLY 10 -4.242 5.274 1.012 68 HA3 GLY 10 2HA GLY 10 -4.551 6.980 1.279 69 H LYS 11 H LYS 11 -6.668 7.264 1.611 70 HA LYS 11 HA LYS 11 -8.571 5.389 0.343 71 HB2 LYS 11 1HB LYS 11 -8.660 5.864 2.808 72 HB3 LYS 11 2HB LYS 11 -9.062 7.537 2.445 73 HG2 LYS 11 1HG LYS 11 -11.143 6.839 1.366 74 HG3 LYS 11 2HG LYS 11 -10.731 5.138 1.635 75 HD2 LYS 11 1HD LYS 11 -10.715 5.546 4.088 76 HD3 LYS 11 2HD LYS 11 -11.175 7.230 3.797 77 HE2 LYS 11 1HE LYS 11 -13.258 6.468 2.698 78 HE3 LYS 11 2HE LYS 11 -12.801 4.789 2.993 79 HZ1 LYS 11 1HZ LYS 11 -14.317 5.595 4.648 80 HZ2 LYS 11 2HZ LYS 11 -12.864 5.248 5.347 81 HZ3 LYS 11 3HZ LYS 11 -13.292 6.816 5.071 82 H HIS 12 H HIS 12 -8.251 8.930 0.790 83 HA HIS 12 HA HIS 12 -9.817 9.262 -1.744 84 HB2 HIS 12 1HB HIS 12 -10.019 10.902 0.808 85 HB3 HIS 12 2HB HIS 12 -10.746 11.357 -0.727 86 HD1 HIS 12 HD1 HIS 12 -12.323 9.182 -1.737 87 HD2 HIS 12 HD2 HIS 12 -11.880 9.531 2.440 88 HE1 HIS 12 HE1 HIS 12 -14.226 8.005 -0.756 89 H SER 13 H SER 13 -6.857 9.270 -0.944 90 HA SER 13 HA SER 13 -6.150 11.453 -2.715 91 HB2 SER 13 1HB SER 13 -4.847 12.774 -1.176 92 HB3 SER 13 2HB SER 13 -6.494 12.673 -0.572 93 HG SER 13 HG SER 13 -4.640 12.271 0.883 94 H CYS 14 H CYS 14 -3.872 11.518 -3.212 95 HA CYS 14 HA CYS 14 -2.474 8.991 -2.437 96 HB2 CYS 14 1HB CYS 14 -2.334 10.561 -5.040 97 HB3 CYS 14 2HB CYS 14 -1.264 9.226 -4.634 98 H SER 15 H SER 15 -0.106 9.101 -2.474 99 HA SER 15 HA SER 15 0.958 11.836 -1.978 100 HB2 SER 15 1HB SER 15 0.419 10.898 0.215 101 HB3 SER 15 2HB SER 15 1.311 9.432 -0.158 102 HG SER 15 HG SER 15 2.999 11.240 -0.653 103 H VAL 16 H VAL 16 2.380 12.068 -3.564 104 HA VAL 16 HA VAL 16 4.346 9.850 -3.967 105 HB VAL 16 HB VAL 16 3.309 11.855 -6.017 106 HG11 VAL 16 1HG1 VAL 16 4.658 10.604 -7.631 107 HG12 VAL 16 2HG1 VAL 16 5.660 11.359 -6.369 108 HG13 VAL 16 3HG1 VAL 16 5.319 9.613 -6.309 109 HG21 VAL 16 1HG2 VAL 16 2.353 9.849 -7.105 110 HG22 VAL 16 2HG2 VAL 16 2.943 8.841 -5.761 111 HG23 VAL 16 3HG2 VAL 16 1.690 10.072 -5.468 112 H ASP 17 H ASP 17 6.379 10.319 -3.510 113 HA ASP 17 HA ASP 17 7.096 12.982 -2.624 114 HB2 ASP 17 1HB ASP 17 8.701 10.433 -3.035 115 HB3 ASP 17 2HB ASP 17 9.422 11.928 -2.458 116 H TRP 18 H TRP 18 8.628 14.395 -3.475 117 HA TRP 18 HA TRP 18 8.570 14.722 -6.306 118 HB2 TRP 18 1HB TRP 18 10.381 15.919 -4.176 119 HB3 TRP 18 2HB TRP 18 10.414 16.413 -5.863 120 HD1 TRP 18 HD1 TRP 18 8.608 17.045 -2.643 121 HE1 TRP 18 HE1 TRP 18 6.669 18.717 -3.006 122 HE3 TRP 18 HE3 TRP 18 8.529 17.058 -7.771 123 HZ2 TRP 18 HZ2 TRP 18 5.309 19.876 -5.193 124 HZ3 TRP 18 HZ3 TRP 18 6.883 18.470 -8.937 125 HH2 TRP 18 HH2 TRP 18 5.297 19.861 -7.674 126 H GLY 19 H GLY 19 9.774 13.958 -7.906 127 HA2 GLY 19 1HA GLY 19 11.896 13.194 -8.826 128 HA3 GLY 19 2HA GLY 19 12.347 12.598 -7.240 129 H LYS 20 H LYS 20 9.405 11.618 -7.016 130 HA LYS 20 HA LYS 20 9.875 9.051 -8.437 131 HB2 LYS 20 1HB LYS 20 7.861 9.756 -6.265 132 HB3 LYS 20 2HB LYS 20 8.104 8.158 -6.955 133 HG2 LYS 20 1HG LYS 20 10.239 9.705 -5.458 134 HG3 LYS 20 2HG LYS 20 9.177 8.490 -4.732 135 HD2 LYS 20 1HD LYS 20 10.032 6.808 -6.369 136 HD3 LYS 20 2HD LYS 20 11.145 8.029 -7.004 137 HE2 LYS 20 1HE LYS 20 12.204 8.230 -4.781 138 HE3 LYS 20 2HE LYS 20 11.087 7.026 -4.133 139 HZ1 LYS 20 1HZ LYS 20 13.188 6.058 -4.714 140 HZ2 LYS 20 2HZ LYS 20 12.003 5.432 -5.675 141 HZ3 LYS 20 3HZ LYS 20 13.047 6.557 -6.279 142 H ALA 21 H ALA 21 8.333 8.073 -9.736 143 HA ALA 21 HA ALA 21 6.652 9.964 -11.198 144 HB1 ALA 21 1HB ALA 21 6.149 8.020 -12.643 145 HB2 ALA 21 2HB ALA 21 7.900 8.231 -12.407 146 HB3 ALA 21 3HB ALA 21 7.027 6.963 -11.514 147 H THR 22 H THR 22 4.460 10.044 -11.329 148 HA THR 22 HA THR 22 3.038 9.067 -8.977 149 HB THR 22 HB THR 22 1.063 10.216 -10.026 150 HG1 THR 22 HG1 THR 22 1.195 10.952 -12.029 151 HG21 THR 22 1HG2 THR 22 1.976 12.496 -9.838 152 HG22 THR 22 2HG2 THR 22 2.610 11.450 -8.547 153 HG23 THR 22 3HG2 THR 22 3.629 11.849 -9.949 154 H THR 23 H THR 23 3.589 6.766 -9.587 155 HA THR 23 HA THR 23 2.364 5.672 -11.977 156 HB THR 23 HB THR 23 3.598 4.266 -9.570 157 HG1 THR 23 HG1 THR 23 5.184 5.400 -10.606 158 HG21 THR 23 1HG2 THR 23 3.765 2.327 -11.080 159 HG22 THR 23 2HG2 THR 23 2.067 2.804 -10.842 160 HG23 THR 23 3HG2 THR 23 2.910 3.236 -12.348 161 H CYS 24 H CYS 24 1.646 5.510 -8.489 162 HA CYS 24 HA CYS 24 -0.550 3.701 -8.738 163 HB2 CYS 24 1HB CYS 24 0.197 5.746 -6.624 164 HB3 CYS 24 2HB CYS 24 -1.223 4.720 -6.476 165 H ILE 25 H ILE 25 -0.324 7.241 -8.834 166 HA ILE 25 HA ILE 25 -3.136 7.753 -8.876 167 HB ILE 25 HB ILE 25 -0.762 9.334 -9.936 168 HG12 ILE 25 1HG1 ILE 25 -2.539 9.838 -7.543 169 HG13 ILE 25 2HG1 ILE 25 -1.022 8.957 -7.461 170 HG21 ILE 25 1HG2 ILE 25 -2.312 11.234 -10.148 171 HG22 ILE 25 2HG2 ILE 25 -2.773 9.909 -11.241 172 HG23 ILE 25 3HG2 ILE 25 -3.678 10.172 -9.733 173 HD11 ILE 25 1HD1 ILE 25 -0.725 11.279 -6.804 174 HD12 ILE 25 2HD1 ILE 25 0.182 10.928 -8.295 175 HD13 ILE 25 3HD1 ILE 25 -1.355 11.822 -8.377 176 H ILE 26 H ILE 26 -0.758 7.310 -11.504 177 HA ILE 26 HA ILE 26 -2.594 7.539 -13.661 178 HB ILE 26 HB ILE 26 0.005 5.987 -13.367 179 HG12 ILE 26 1HG1 ILE 26 -0.605 8.487 -14.953 180 HG13 ILE 26 2HG1 ILE 26 -0.007 8.512 -13.301 181 HG21 ILE 26 1HG2 ILE 26 -0.040 5.723 -15.815 182 HG22 ILE 26 2HG2 ILE 26 -1.408 4.877 -15.056 183 HG23 ILE 26 3HG2 ILE 26 -1.668 6.440 -15.866 184 HD11 ILE 26 1HD1 ILE 26 1.805 8.811 -14.894 185 HD12 ILE 26 2HD1 ILE 26 2.006 7.286 -13.996 186 HD13 ILE 26 3HD1 ILE 26 1.401 7.263 -15.670 187 H ASN 27 H ASN 27 -1.616 4.734 -11.700 188 HA ASN 27 HA ASN 27 -3.088 2.792 -13.191 189 HB2 ASN 27 1HB ASN 27 -2.114 2.883 -10.326 190 HB3 ASN 27 2HB ASN 27 -2.990 1.503 -10.974 191 HD21 ASN 27 1HD2 ASN 27 0.661 0.926 -11.304 192 HD22 ASN 27 2HD2 ASN 27 -0.416 1.290 -9.998 193 H ASN 28 H ASN 28 -3.986 4.864 -10.457 194 HA ASN 28 HA ASN 28 -6.587 3.721 -10.074 195 HB2 ASN 28 1HB ASN 28 -5.374 6.409 -9.405 196 HB3 ASN 28 2HB ASN 28 -7.060 6.048 -9.061 197 HD21 ASN 28 1HD2 ASN 28 -5.199 5.279 -6.013 198 HD22 ASN 28 2HD2 ASN 28 -5.591 6.670 -6.967 199 H GLY 29 H GLY 29 -5.398 6.348 -12.142 200 HA2 GLY 29 1HA GLY 29 -7.913 7.141 -13.227 201 HA3 GLY 29 2HA GLY 29 -6.358 7.320 -14.016 202 H ALA 30 H ALA 30 -5.508 4.731 -14.351 203 HA ALA 30 HA ALA 30 -6.984 3.868 -16.622 204 HB1 ALA 30 1HB ALA 30 -5.546 1.856 -16.533 205 HB2 ALA 30 2HB ALA 30 -4.605 3.350 -16.307 206 HB3 ALA 30 3HB ALA 30 -5.001 2.328 -14.907 207 H LEU 31 H LEU 31 -7.004 2.770 -13.246 208 HA LEU 31 HA LEU 31 -8.763 0.566 -13.585 209 HB2 LEU 31 1HB LEU 31 -7.518 0.974 -11.515 210 HB3 LEU 31 2HB LEU 31 -8.425 2.464 -11.234 211 HG LEU 31 HG LEU 31 -10.504 1.118 -10.968 212 HD11 LEU 31 1HD1 LEU 31 -10.314 -1.319 -10.748 213 HD12 LEU 31 2HD1 LEU 31 -9.870 -0.769 -12.382 214 HD13 LEU 31 3HD1 LEU 31 -8.601 -1.228 -11.221 215 HD21 LEU 31 1HD2 LEU 31 -9.876 0.167 -8.775 216 HD22 LEU 31 2HD2 LEU 31 -8.156 0.278 -9.218 217 HD23 LEU 31 3HD2 LEU 31 -9.121 1.761 -9.021 218 H ALA 32 H ALA 32 -9.450 3.996 -12.849 219 HA ALA 32 HA ALA 32 -12.273 3.740 -12.741 220 HB1 ALA 32 1HB ALA 32 -12.308 6.174 -13.180 221 HB2 ALA 32 2HB ALA 32 -11.085 5.742 -11.961 222 HB3 ALA 32 3HB ALA 32 -10.588 6.111 -13.629 223 H TRP 33 H TRP 33 -10.061 4.060 -15.461 224 HA TRP 33 HA TRP 33 -12.220 4.467 -17.386 225 HB2 TRP 33 1HB TRP 33 -9.278 3.797 -17.788 226 HB3 TRP 33 2HB TRP 33 -10.401 4.212 -19.074 227 HD1 TRP 33 HD1 TRP 33 -11.799 6.629 -17.205 228 HE1 TRP 33 HE1 TRP 33 -10.534 8.880 -17.082 229 HE3 TRP 33 HE3 TRP 33 -7.147 4.995 -18.618 230 HZ2 TRP 33 HZ2 TRP 33 -7.906 9.812 -17.528 231 HZ3 TRP 33 HZ3 TRP 33 -5.300 6.618 -18.751 232 HH2 TRP 33 HH2 TRP 33 -5.666 8.990 -18.214 233 H ALA 34 H ALA 34 -10.415 1.776 -16.052 234 HA ALA 34 HA ALA 34 -11.117 -0.042 -18.216 235 HB1 ALA 34 1HB ALA 34 -10.063 -1.762 -16.785 236 HB2 ALA 34 2HB ALA 34 -9.024 -0.329 -16.967 237 HB3 ALA 34 3HB ALA 34 -9.942 -0.578 -15.463 238 H THR 35 H THR 35 -11.964 0.054 -14.729 239 HA THR 35 HA THR 35 -14.349 -1.608 -15.429 240 HB THR 35 HB THR 35 -14.206 -2.567 -13.159 241 HG1 THR 35 HG1 THR 35 -13.080 -0.614 -12.314 242 HG21 THR 35 1HG2 THR 35 -12.132 -3.866 -13.452 243 HG22 THR 35 2HG2 THR 35 -12.992 -3.682 -15.000 244 HG23 THR 35 3HG2 THR 35 -11.559 -2.687 -14.653 245 H GLY 36 H GLY 36 -13.170 1.278 -13.928 246 HA2 GLY 36 1HA GLY 36 -14.894 3.079 -13.708 247 HA3 GLY 36 2HA GLY 36 -15.950 1.883 -12.980 248 H GLY 37 H GLY 37 -15.130 4.385 -11.817 249 HA2 GLY 37 1HA GLY 37 -14.746 4.051 -9.198 250 HA3 GLY 37 2HA GLY 37 -13.128 3.656 -9.747 251 H HIS 38 H HIS 38 -12.358 5.484 -8.543 252 HA HIS 38 HA HIS 38 -12.609 8.028 -10.073 253 HB2 HIS 38 1HB HIS 38 -12.924 7.805 -7.056 254 HB3 HIS 38 2HB HIS 38 -12.782 9.309 -7.957 255 HD2 HIS 38 HD2 HIS 38 -15.478 6.775 -6.911 256 HE1 HIS 38 HE1 HIS 38 -17.289 9.501 -9.638 257 HE2 HIS 38 HE2 HIS 38 -17.702 7.627 -7.961 258 H GLN 39 H GLN 39 -10.715 8.845 -10.543 259 HA GLN 39 HA GLN 39 -8.307 7.549 -9.726 260 HB2 GLN 39 1HB GLN 39 -8.585 8.805 -11.866 261 HB3 GLN 39 2HB GLN 39 -8.659 10.311 -10.962 262 HG2 GLN 39 1HG GLN 39 -6.381 10.005 -10.178 263 HG3 GLN 39 2HG GLN 39 -6.297 8.420 -10.996 264 HE21 GLN 39 1HE2 GLN 39 -4.773 10.056 -13.670 265 HE22 GLN 39 2HE2 GLN 39 -4.641 8.892 -12.394 266 H GLY 40 H GLY 40 -7.242 7.650 -7.901 267 HA2 GLY 40 1HA GLY 40 -5.956 8.916 -6.298 268 HA3 GLY 40 2HA GLY 40 -7.068 10.261 -6.479 269 H ASN 41 H ASN 41 -9.065 7.682 -6.428 270 HA ASN 41 HA ASN 41 -9.398 7.866 -3.463 271 HB2 ASN 41 1HB ASN 41 -11.451 7.515 -5.668 272 HB3 ASN 41 2HB ASN 41 -11.812 7.296 -3.960 273 HD21 ASN 41 1HD2 ASN 41 -11.430 11.003 -5.576 274 HD22 ASN 41 2HD2 ASN 41 -11.073 9.570 -6.479 275 H HIS 42 H HIS 42 -7.674 5.995 -4.888 276 HA HIS 42 HA HIS 42 -8.875 3.529 -3.717 277 HB2 HIS 42 1HB HIS 42 -7.469 3.609 -6.412 278 HB3 HIS 42 2HB HIS 42 -8.075 2.175 -5.594 279 HD1 HIS 42 HD1 HIS 42 -10.788 2.158 -5.204 280 HD2 HIS 42 HD2 HIS 42 -9.394 4.873 -8.110 281 HE1 HIS 42 HE1 HIS 42 -12.712 2.676 -6.620 282 H LYS 43 H LYS 43 -7.503 2.231 -2.649 283 HA LYS 43 HA LYS 43 -5.006 3.425 -1.824 284 HB2 LYS 43 1HB LYS 43 -6.232 0.694 -1.283 285 HB3 LYS 43 2HB LYS 43 -4.737 1.256 -0.547 286 HG2 LYS 43 1HG LYS 43 -5.957 3.130 0.504 287 HG3 LYS 43 2HG LYS 43 -7.460 2.551 -0.229 288 HD2 LYS 43 1HD LYS 43 -7.223 0.404 0.979 289 HD3 LYS 43 2HD LYS 43 -5.721 0.985 1.714 290 HE2 LYS 43 1HE LYS 43 -6.956 2.830 2.796 291 HE3 LYS 43 2HE LYS 43 -8.457 2.268 2.054 292 HZ1 LYS 43 1HZ LYS 43 -8.242 1.497 4.301 293 HZ2 LYS 43 2HZ LYS 43 -8.219 0.212 3.266 294 HZ3 LYS 43 3HZ LYS 43 -6.818 0.736 3.961 295 H CYS 44 H CYS 44 -2.915 2.825 -2.185 296 HA CYS 44 HA CYS 44 -2.397 0.655 -4.127 297 HB2 CYS 44 1HB CYS 44 -2.710 2.692 -5.509 298 HB3 CYS 44 2HB CYS 44 -1.476 3.521 -4.572 Start of MODEL 6 1 H1 LYS 1 1H LYS 1 5.479 -3.242 0.982 2 H2 LYS 1 2H LYS 1 4.662 -1.957 0.391 3 H3 LYS 1 3H LYS 1 4.920 -3.264 -0.552 4 HA LYS 1 HA LYS 1 6.953 -1.457 0.488 5 HB2 LYS 1 1HB LYS 1 7.720 -3.817 0.303 6 HB3 LYS 1 2HB LYS 1 7.215 -3.847 -1.381 7 HG2 LYS 1 1HG LYS 1 8.863 -2.116 -1.932 8 HG3 LYS 1 2HG LYS 1 9.350 -2.025 -0.233 9 HD2 LYS 1 1HD LYS 1 10.054 -4.389 -0.296 10 HD3 LYS 1 2HD LYS 1 9.543 -4.502 -1.987 11 HE2 LYS 1 1HE LYS 1 11.187 -2.755 -2.599 12 HE3 LYS 1 2HE LYS 1 11.701 -2.648 -0.912 13 HZ1 LYS 1 1HZ LYS 1 13.151 -4.046 -2.189 14 HZ2 LYS 1 2HZ LYS 1 12.386 -4.944 -1.036 15 HZ3 LYS 1 3HZ LYS 1 11.908 -5.044 -2.611 16 H TYR 2 H TYR 2 7.393 0.261 -0.700 17 HA TYR 2 HA TYR 2 6.294 0.335 -3.480 18 HB2 TYR 2 1HB TYR 2 5.819 2.707 -3.195 19 HB3 TYR 2 2HB TYR 2 4.995 1.792 -1.941 20 HD1 TYR 2 HD1 TYR 2 7.788 4.085 -2.663 21 HD2 TYR 2 HD2 TYR 2 5.576 2.022 0.379 22 HE1 TYR 2 HE1 TYR 2 8.839 5.506 -0.935 23 HE2 TYR 2 HE2 TYR 2 6.628 3.443 2.107 24 HH TYR 2 HH TYR 2 9.053 5.894 1.248 25 H TYR 3 H TYR 3 9.047 0.100 -1.762 26 HA TYR 3 HA TYR 3 10.615 2.255 -2.892 27 HB2 TYR 3 1HB TYR 3 11.426 -0.330 -1.502 28 HB3 TYR 3 2HB TYR 3 12.557 0.933 -1.971 29 HD1 TYR 3 HD1 TYR 3 9.962 -0.074 0.387 30 HD2 TYR 3 HD2 TYR 3 12.534 3.126 -0.859 31 HE1 TYR 3 HE1 TYR 3 9.550 1.092 2.528 32 HE2 TYR 3 HE2 TYR 3 12.121 4.292 1.281 33 HH TYR 3 HH TYR 3 9.916 2.938 3.717 34 H GLY 4 H GLY 4 12.022 2.295 -4.578 35 HA2 GLY 4 1HA GLY 4 13.029 1.294 -6.552 36 HA3 GLY 4 2HA GLY 4 11.873 -0.021 -6.456 37 H ASN 5 H ASN 5 9.592 1.780 -5.892 38 HA ASN 5 HA ASN 5 9.283 3.001 -8.592 39 HB2 ASN 5 1HB ASN 5 7.252 2.217 -6.481 40 HB3 ASN 5 2HB ASN 5 6.845 3.110 -7.939 41 HD21 ASN 5 1HD2 ASN 5 6.376 -0.607 -8.348 42 HD22 ASN 5 2HD2 ASN 5 5.910 0.509 -7.109 43 H GLY 6 H GLY 6 8.820 3.716 -5.130 44 HA2 GLY 6 1HA GLY 6 9.388 5.738 -4.064 45 HA3 GLY 6 2HA GLY 6 9.702 6.472 -5.625 46 H VAL 7 H VAL 7 6.721 4.724 -5.111 47 HA VAL 7 HA VAL 7 5.227 7.175 -4.431 48 HB VAL 7 HB VAL 7 5.377 7.237 -6.907 49 HG11 VAL 7 1HG1 VAL 7 4.323 5.489 -8.256 50 HG12 VAL 7 2HG1 VAL 7 5.705 4.867 -7.323 51 HG13 VAL 7 3HG1 VAL 7 4.042 4.525 -6.787 52 HG21 VAL 7 1HG2 VAL 7 2.947 7.346 -7.356 53 HG22 VAL 7 2HG2 VAL 7 2.630 6.444 -5.856 54 HG23 VAL 7 3HG2 VAL 7 3.343 8.072 -5.781 55 H THR 8 H THR 8 3.401 6.783 -3.308 56 HA THR 8 HA THR 8 2.157 4.121 -3.391 57 HB THR 8 HB THR 8 3.946 3.826 -1.689 58 HG1 THR 8 HG1 THR 8 1.674 2.971 -1.493 59 HG21 THR 8 1HG2 THR 8 3.827 5.098 0.417 60 HG22 THR 8 2HG2 THR 8 4.123 6.181 -0.964 61 HG23 THR 8 3HG2 THR 8 2.498 6.079 -0.245 62 H CYS 9 H CYS 9 0.070 4.049 -2.566 63 HA CYS 9 HA CYS 9 -1.040 6.693 -1.726 64 HB2 CYS 9 1HB CYS 9 -2.288 4.646 -3.600 65 HB3 CYS 9 2HB CYS 9 -3.150 6.021 -2.924 66 H GLY 10 H GLY 10 -2.712 6.677 -0.227 67 HA2 GLY 10 1HA GLY 10 -3.037 4.097 1.246 68 HA3 GLY 10 2HA GLY 10 -3.256 5.693 1.937 69 H LYS 11 H LYS 11 -5.339 5.808 2.533 70 HA LYS 11 HA LYS 11 -7.455 4.538 0.981 71 HB2 LYS 11 1HB LYS 11 -7.479 6.364 3.413 72 HB3 LYS 11 2HB LYS 11 -8.943 5.732 2.673 73 HG2 LYS 11 1HG LYS 11 -8.192 3.429 3.127 74 HG3 LYS 11 2HG LYS 11 -6.709 4.058 3.858 75 HD2 LYS 11 1HD LYS 11 -8.060 5.262 5.552 76 HD3 LYS 11 2HD LYS 11 -9.539 4.618 4.822 77 HE2 LYS 11 1HE LYS 11 -8.800 2.320 5.317 78 HE3 LYS 11 2HE LYS 11 -7.297 2.940 6.009 79 HZ1 LYS 11 1HZ LYS 11 -8.912 2.453 7.697 80 HZ2 LYS 11 2HZ LYS 11 -8.601 4.073 7.676 81 HZ3 LYS 11 3HZ LYS 11 -10.003 3.494 7.031 82 H HIS 12 H HIS 12 -6.569 7.920 1.740 83 HA HIS 12 HA HIS 12 -7.892 8.759 -0.789 84 HB2 HIS 12 1HB HIS 12 -8.529 9.945 1.938 85 HB3 HIS 12 2HB HIS 12 -9.026 10.631 0.398 86 HD1 HIS 12 HD1 HIS 12 -10.556 8.895 -1.133 87 HD2 HIS 12 HD2 HIS 12 -10.407 8.084 3.000 88 HE1 HIS 12 HE1 HIS 12 -12.518 7.523 -0.644 89 H SER 13 H SER 13 -5.135 8.500 -0.133 90 HA SER 13 HA SER 13 -4.332 11.176 -0.939 91 HB2 SER 13 1HB SER 13 -2.832 11.654 0.887 92 HB3 SER 13 2HB SER 13 -4.444 11.406 1.541 93 HG SER 13 HG SER 13 -2.331 10.251 2.303 94 H CYS 14 H CYS 14 -2.169 11.287 -1.689 95 HA CYS 14 HA CYS 14 -0.774 8.658 -1.869 96 HB2 CYS 14 1HB CYS 14 -1.262 10.602 -4.159 97 HB3 CYS 14 2HB CYS 14 -0.174 9.223 -4.237 98 H SER 15 H SER 15 1.500 8.796 -2.323 99 HA SER 15 HA SER 15 2.712 11.488 -2.049 100 HB2 SER 15 1HB SER 15 2.587 10.637 0.239 101 HB3 SER 15 2HB SER 15 3.344 9.128 -0.249 102 HG SER 15 HG SER 15 5.166 10.290 -0.838 103 H VAL 16 H VAL 16 4.687 11.724 -3.011 104 HA VAL 16 HA VAL 16 5.887 9.344 -4.305 105 HB VAL 16 HB VAL 16 4.186 10.236 -5.901 106 HG11 VAL 16 1HG1 VAL 16 4.515 12.437 -6.922 107 HG12 VAL 16 2HG1 VAL 16 4.177 12.554 -5.178 108 HG13 VAL 16 3HG1 VAL 16 5.839 12.767 -5.780 109 HG21 VAL 16 1HG2 VAL 16 5.725 10.467 -7.825 110 HG22 VAL 16 2HG2 VAL 16 7.083 10.733 -6.705 111 HG23 VAL 16 3HG2 VAL 16 6.247 9.161 -6.736 112 H ASP 17 H ASP 17 8.045 9.476 -4.587 113 HA ASP 17 HA ASP 17 9.453 11.664 -3.308 114 HB2 ASP 17 1HB ASP 17 10.404 9.256 -4.905 115 HB3 ASP 17 2HB ASP 17 11.500 10.425 -4.180 116 H TRP 18 H TRP 18 10.921 13.118 -4.220 117 HA TRP 18 HA TRP 18 10.017 14.349 -6.629 118 HB2 TRP 18 1HB TRP 18 12.590 14.676 -5.039 119 HB3 TRP 18 2HB TRP 18 12.170 15.684 -6.416 120 HD1 TRP 18 HD1 TRP 18 11.613 15.355 -2.726 121 HE1 TRP 18 HE1 TRP 18 9.980 17.178 -1.892 122 HE3 TRP 18 HE3 TRP 18 9.923 17.035 -7.267 123 HZ2 TRP 18 HZ2 TRP 18 8.222 19.070 -3.032 124 HZ3 TRP 18 HZ3 TRP 18 8.263 18.854 -7.326 125 HH2 TRP 18 HH2 TRP 18 7.424 19.861 -5.246 126 H GLY 19 H GLY 19 10.420 13.959 -8.685 127 HA2 GLY 19 1HA GLY 19 11.921 13.491 -10.518 128 HA3 GLY 19 2HA GLY 19 12.939 12.558 -9.438 129 H LYS 20 H LYS 20 10.086 11.553 -8.412 130 HA LYS 20 HA LYS 20 10.022 9.280 -10.332 131 HB2 LYS 20 1HB LYS 20 8.824 9.494 -7.542 132 HB3 LYS 20 2HB LYS 20 8.852 8.052 -8.548 133 HG2 LYS 20 1HG LYS 20 11.300 9.468 -7.448 134 HG3 LYS 20 2HG LYS 20 10.566 8.000 -6.788 135 HD2 LYS 20 1HD LYS 20 10.965 6.861 -8.981 136 HD3 LYS 20 2HD LYS 20 11.791 8.318 -9.552 137 HE2 LYS 20 1HE LYS 20 13.402 8.100 -7.650 138 HE3 LYS 20 2HE LYS 20 12.613 6.590 -7.190 139 HZ1 LYS 20 1HZ LYS 20 14.545 6.200 -8.533 140 HZ2 LYS 20 2HZ LYS 20 13.197 5.696 -9.338 141 HZ3 LYS 20 3HZ LYS 20 13.937 7.107 -9.768 142 H ALA 21 H ALA 21 8.084 8.462 -11.150 143 HA ALA 21 HA ALA 21 6.060 10.568 -11.552 144 HB1 ALA 21 1HB ALA 21 5.167 9.044 -13.285 145 HB2 ALA 21 2HB ALA 21 6.903 9.363 -13.518 146 HB3 ALA 21 3HB ALA 21 6.367 7.819 -12.814 147 H THR 22 H THR 22 3.913 10.424 -11.054 148 HA THR 22 HA THR 22 3.252 8.705 -8.799 149 HB THR 22 HB THR 22 0.985 9.798 -8.993 150 HG1 THR 22 HG1 THR 22 1.122 11.700 -10.521 151 HG21 THR 22 1HG2 THR 22 1.768 12.046 -8.361 152 HG22 THR 22 2HG2 THR 22 2.775 10.787 -7.608 153 HG23 THR 22 3HG2 THR 22 3.376 11.678 -9.025 154 H THR 23 H THR 23 3.726 6.702 -10.063 155 HA THR 23 HA THR 23 1.999 6.008 -12.275 156 HB THR 23 HB THR 23 3.020 3.758 -12.087 157 HG1 THR 23 HG1 THR 23 3.153 3.691 -9.784 158 HG21 THR 23 1HG2 THR 23 5.366 4.428 -12.425 159 HG22 THR 23 2HG2 THR 23 4.259 5.551 -13.249 160 HG23 THR 23 3HG2 THR 23 5.019 6.019 -11.710 161 H CYS 24 H CYS 24 1.798 5.693 -8.815 162 HA CYS 24 HA CYS 24 -0.209 3.654 -8.713 163 HB2 CYS 24 1HB CYS 24 0.517 5.926 -6.836 164 HB3 CYS 24 2HB CYS 24 -0.773 4.788 -6.477 165 H ILE 25 H ILE 25 -0.428 7.225 -8.745 166 HA ILE 25 HA ILE 25 -3.283 7.331 -8.801 167 HB ILE 25 HB ILE 25 -1.154 9.290 -9.742 168 HG12 ILE 25 1HG1 ILE 25 -2.998 9.390 -7.347 169 HG13 ILE 25 2HG1 ILE 25 -1.361 8.754 -7.297 170 HG21 ILE 25 1HG2 ILE 25 -2.960 10.958 -9.875 171 HG22 ILE 25 2HG2 ILE 25 -3.218 9.641 -11.043 172 HG23 ILE 25 3HG2 ILE 25 -4.161 9.691 -9.535 173 HD11 ILE 25 1HD1 ILE 25 -1.433 11.054 -6.512 174 HD12 ILE 25 2HD1 ILE 25 -0.479 10.933 -8.010 175 HD13 ILE 25 3HD1 ILE 25 -2.137 11.579 -8.060 176 H ILE 26 H ILE 26 -0.838 7.212 -11.382 177 HA ILE 26 HA ILE 26 -2.608 7.474 -13.583 178 HB ILE 26 HB ILE 26 0.043 6.011 -13.286 179 HG12 ILE 26 1HG1 ILE 26 -0.616 8.582 -14.733 180 HG13 ILE 26 2HG1 ILE 26 -0.070 8.524 -13.065 181 HG21 ILE 26 1HG2 ILE 26 0.092 5.900 -15.745 182 HG22 ILE 26 2HG2 ILE 26 -1.267 4.956 -15.090 183 HG23 ILE 26 3HG2 ILE 26 -1.562 6.556 -15.812 184 HD11 ILE 26 1HD1 ILE 26 1.776 8.992 -14.575 185 HD12 ILE 26 2HD1 ILE 26 2.010 7.423 -13.770 186 HD13 ILE 26 3HD1 ILE 26 1.458 7.483 -15.461 187 H ASN 27 H ASN 27 -1.511 4.574 -11.817 188 HA ASN 27 HA ASN 27 -2.977 2.708 -13.422 189 HB2 ASN 27 1HB ASN 27 -1.885 2.599 -10.602 190 HB3 ASN 27 2HB ASN 27 -2.758 1.251 -11.317 191 HD21 ASN 27 1HD2 ASN 27 0.905 0.837 -11.841 192 HD22 ASN 27 2HD2 ASN 27 -0.108 1.099 -10.461 193 H ASN 28 H ASN 28 -3.810 4.488 -10.465 194 HA ASN 28 HA ASN 28 -6.366 3.271 -10.082 195 HB2 ASN 28 1HB ASN 28 -5.220 5.958 -9.291 196 HB3 ASN 28 2HB ASN 28 -6.866 5.491 -8.886 197 HD21 ASN 28 1HD2 ASN 28 -4.676 4.635 -6.044 198 HD22 ASN 28 2HD2 ASN 28 -5.100 6.074 -6.908 199 H GLY 29 H GLY 29 -5.337 6.068 -12.009 200 HA2 GLY 29 1HA GLY 29 -7.931 6.842 -12.924 201 HA3 GLY 29 2HA GLY 29 -6.415 7.169 -13.742 202 H ALA 30 H ALA 30 -5.485 4.593 -14.253 203 HA ALA 30 HA ALA 30 -6.915 3.887 -16.600 204 HB1 ALA 30 1HB ALA 30 -5.483 1.870 -16.622 205 HB2 ALA 30 2HB ALA 30 -4.545 3.342 -16.268 206 HB3 ALA 30 3HB ALA 30 -4.974 2.222 -14.954 207 H LEU 31 H LEU 31 -6.993 2.523 -13.320 208 HA LEU 31 HA LEU 31 -8.809 0.396 -13.920 209 HB2 LEU 31 1HB LEU 31 -8.231 1.919 -11.359 210 HB3 LEU 31 2HB LEU 31 -9.310 0.522 -11.435 211 HG LEU 31 HG LEU 31 -6.369 0.452 -12.194 212 HD11 LEU 31 1HD1 LEU 31 -6.057 -0.674 -10.036 213 HD12 LEU 31 2HD1 LEU 31 -6.655 0.988 -9.829 214 HD13 LEU 31 3HD1 LEU 31 -7.767 -0.389 -9.639 215 HD21 LEU 31 1HD2 LEU 31 -6.721 -1.991 -12.067 216 HD22 LEU 31 2HD2 LEU 31 -8.442 -1.725 -11.699 217 HD23 LEU 31 3HD2 LEU 31 -7.788 -1.254 -13.285 218 H ALA 32 H ALA 32 -9.295 3.768 -12.902 219 HA ALA 32 HA ALA 32 -12.137 3.623 -12.685 220 HB1 ALA 32 1HB ALA 32 -12.065 6.085 -12.917 221 HB2 ALA 32 2HB ALA 32 -10.837 5.494 -11.773 222 HB3 ALA 32 3HB ALA 32 -10.361 5.980 -13.416 223 H TRP 33 H TRP 33 -9.975 4.053 -15.428 224 HA TRP 33 HA TRP 33 -12.158 4.685 -17.264 225 HB2 TRP 33 1HB TRP 33 -9.260 3.907 -17.788 226 HB3 TRP 33 2HB TRP 33 -10.393 4.459 -19.014 227 HD1 TRP 33 HD1 TRP 33 -11.630 6.813 -16.967 228 HE1 TRP 33 HE1 TRP 33 -10.253 8.988 -16.727 229 HE3 TRP 33 HE3 TRP 33 -7.090 5.052 -18.574 230 HZ2 TRP 33 HZ2 TRP 33 -7.590 9.819 -17.165 231 HZ3 TRP 33 HZ3 TRP 33 -5.167 6.589 -18.641 232 HH2 TRP 33 HH2 TRP 33 -5.405 8.936 -17.945 233 H ALA 34 H ALA 34 -10.465 1.834 -16.140 234 HA ALA 34 HA ALA 34 -11.314 0.166 -18.364 235 HB1 ALA 34 1HB ALA 34 -10.391 -1.687 -17.009 236 HB2 ALA 34 2HB ALA 34 -9.249 -0.327 -17.131 237 HB3 ALA 34 3HB ALA 34 -10.185 -0.571 -15.639 238 H THR 35 H THR 35 -12.148 0.161 -14.873 239 HA THR 35 HA THR 35 -14.714 -1.165 -15.650 240 HB THR 35 HB THR 35 -14.619 -2.416 -13.520 241 HG1 THR 35 HG1 THR 35 -13.278 -0.846 -12.411 242 HG21 THR 35 1HG2 THR 35 -12.757 -3.926 -14.089 243 HG22 THR 35 2HG2 THR 35 -13.646 -3.435 -15.550 244 HG23 THR 35 3HG2 THR 35 -12.077 -2.688 -15.170 245 H GLY 36 H GLY 36 -13.121 1.336 -13.874 246 HA2 GLY 36 1HA GLY 36 -14.549 3.288 -13.286 247 HA3 GLY 36 2HA GLY 36 -15.762 2.158 -12.717 248 H GLY 37 H GLY 37 -14.272 4.363 -11.344 249 HA2 GLY 37 1HA GLY 37 -13.925 3.318 -8.777 250 HA3 GLY 37 2HA GLY 37 -12.352 3.154 -9.534 251 H HIS 38 H HIS 38 -11.797 4.674 -7.729 252 HA HIS 38 HA HIS 38 -12.384 7.513 -8.502 253 HB2 HIS 38 1HB HIS 38 -11.821 6.376 -5.738 254 HB3 HIS 38 2HB HIS 38 -12.019 8.081 -6.115 255 HD2 HIS 38 HD2 HIS 38 -14.167 5.020 -5.254 256 HE1 HIS 38 HE1 HIS 38 -16.824 8.117 -6.486 257 HE2 HIS 38 HE2 HIS 38 -16.641 5.815 -5.402 258 H GLN 39 H GLN 39 -10.694 8.146 -9.665 259 HA GLN 39 HA GLN 39 -8.066 7.118 -9.440 260 HB2 GLN 39 1HB GLN 39 -8.918 8.367 -11.412 261 HB3 GLN 39 2HB GLN 39 -8.949 9.846 -10.464 262 HG2 GLN 39 1HG GLN 39 -6.526 9.762 -10.197 263 HG3 GLN 39 2HG GLN 39 -6.475 8.228 -11.109 264 HE21 GLN 39 1HE2 GLN 39 -5.571 10.508 -13.704 265 HE22 GLN 39 2HE2 GLN 39 -4.920 9.557 -12.410 266 H GLY 40 H GLY 40 -6.651 7.254 -7.872 267 HA2 GLY 40 1HA GLY 40 -5.115 8.465 -6.520 268 HA3 GLY 40 2HA GLY 40 -6.144 9.881 -6.615 269 H ASN 41 H ASN 41 -8.001 7.131 -5.988 270 HA ASN 41 HA ASN 41 -7.836 7.563 -3.039 271 HB2 ASN 41 1HB ASN 41 -10.339 7.419 -4.748 272 HB3 ASN 41 2HB ASN 41 -10.340 7.290 -2.995 273 HD21 ASN 41 1HD2 ASN 41 -9.988 10.880 -4.838 274 HD22 ASN 41 2HD2 ASN 41 -10.041 9.389 -5.719 275 H HIS 42 H HIS 42 -6.554 5.524 -4.526 276 HA HIS 42 HA HIS 42 -7.840 3.235 -3.115 277 HB2 HIS 42 1HB HIS 42 -6.761 3.119 -5.956 278 HB3 HIS 42 2HB HIS 42 -7.273 1.733 -5.003 279 HD1 HIS 42 HD1 HIS 42 -9.919 1.883 -4.183 280 HD2 HIS 42 HD2 HIS 42 -8.867 4.269 -7.494 281 HE1 HIS 42 HE1 HIS 42 -12.007 2.367 -5.355 282 H LYS 43 H LYS 43 -6.468 1.753 -2.239 283 HA LYS 43 HA LYS 43 -3.917 2.797 -1.468 284 HB2 LYS 43 1HB LYS 43 -5.286 1.246 -0.073 285 HB3 LYS 43 2HB LYS 43 -4.972 -0.048 -1.221 286 HG2 LYS 43 1HG LYS 43 -2.581 0.037 -0.719 287 HG3 LYS 43 2HG LYS 43 -2.841 1.404 0.374 288 HD2 LYS 43 1HD LYS 43 -4.293 -0.003 1.797 289 HD3 LYS 43 2HD LYS 43 -4.042 -1.371 0.702 290 HE2 LYS 43 1HE LYS 43 -1.614 -1.300 1.171 291 HE3 LYS 43 2HE LYS 43 -1.863 0.063 2.265 292 HZ1 LYS 43 1HZ LYS 43 -1.733 -2.004 3.447 293 HZ2 LYS 43 2HZ LYS 43 -3.238 -1.355 3.626 294 HZ3 LYS 43 3HZ LYS 43 -3.005 -2.630 2.606 295 H CYS 44 H CYS 44 -1.907 2.507 -2.178 296 HA CYS 44 HA CYS 44 -1.437 0.473 -4.294 297 HB2 CYS 44 1HB CYS 44 -1.918 2.575 -5.482 298 HB3 CYS 44 2HB CYS 44 -0.709 3.418 -4.525 Start of MODEL 7 1 H1 LYS 1 1H LYS 1 2.836 8.088 2.168 2 H2 LYS 1 2H LYS 1 2.973 6.513 2.575 3 H3 LYS 1 3H LYS 1 1.798 6.991 1.548 4 HA LYS 1 HA LYS 1 2.029 7.708 4.361 5 HB2 LYS 1 1HB LYS 1 -0.009 8.462 2.234 6 HB3 LYS 1 2HB LYS 1 -0.302 8.646 3.958 7 HG2 LYS 1 1HG LYS 1 1.595 10.198 4.134 8 HG3 LYS 1 2HG LYS 1 1.932 9.990 2.410 9 HD2 LYS 1 1HD LYS 1 -0.314 10.882 1.865 10 HD3 LYS 1 2HD LYS 1 -0.643 11.097 3.590 11 HE2 LYS 1 1HE LYS 1 1.218 12.687 3.775 12 HE3 LYS 1 2HE LYS 1 1.631 12.434 2.077 13 HZ1 LYS 1 1HZ LYS 1 0.335 14.413 2.385 14 HZ2 LYS 1 2HZ LYS 1 -0.516 13.326 1.483 15 HZ3 LYS 1 3HZ LYS 1 -0.901 13.563 3.068 16 H TYR 2 H TYR 2 -0.055 6.137 1.903 17 HA TYR 2 HA TYR 2 -0.576 3.997 3.914 18 HB2 TYR 2 1HB TYR 2 -2.629 5.375 2.137 19 HB3 TYR 2 2HB TYR 2 -2.935 3.886 3.023 20 HD1 TYR 2 HD1 TYR 2 -2.660 7.497 3.210 21 HD2 TYR 2 HD2 TYR 2 -2.919 3.888 5.515 22 HE1 TYR 2 HE1 TYR 2 -3.311 8.813 5.198 23 HE2 TYR 2 HE2 TYR 2 -3.571 5.204 7.503 24 HH TYR 2 HH TYR 2 -3.983 7.222 8.319 25 H TYR 3 H TYR 3 -0.292 4.989 0.553 26 HA TYR 3 HA TYR 3 -0.463 2.144 -0.295 27 HB2 TYR 3 1HB TYR 3 -0.508 4.749 -1.864 28 HB3 TYR 3 2HB TYR 3 -0.441 3.165 -2.622 29 HD1 TYR 3 HD1 TYR 3 -2.271 2.022 -0.213 30 HD2 TYR 3 HD2 TYR 3 -2.597 5.166 -3.116 31 HE1 TYR 3 HE1 TYR 3 -4.736 1.866 -0.107 32 HE2 TYR 3 HE2 TYR 3 -5.061 5.009 -3.009 33 HH TYR 3 HH TYR 3 -6.801 3.991 -2.093 34 H GLY 4 H GLY 4 1.704 4.946 -0.294 35 HA2 GLY 4 1HA GLY 4 4.036 3.194 -0.450 36 HA3 GLY 4 2HA GLY 4 3.774 4.105 -1.925 37 H ASN 5 H ASN 5 5.847 5.116 -1.449 38 HA ASN 5 HA ASN 5 6.211 6.575 1.031 39 HB2 ASN 5 1HB ASN 5 8.074 5.559 -0.291 40 HB3 ASN 5 2HB ASN 5 7.797 6.753 -1.551 41 HD21 ASN 5 1HD2 ASN 5 10.518 7.843 0.778 42 HD22 ASN 5 2HD2 ASN 5 10.208 6.389 -0.110 43 H GLY 6 H GLY 6 4.571 8.033 1.276 44 HA2 GLY 6 1HA GLY 6 3.835 10.268 1.154 45 HA3 GLY 6 2HA GLY 6 4.878 10.536 -0.231 46 H VAL 7 H VAL 7 2.836 7.723 -0.259 47 HA VAL 7 HA VAL 7 1.113 9.073 -2.296 48 HB VAL 7 HB VAL 7 2.116 6.193 -2.262 49 HG11 VAL 7 1HG1 VAL 7 1.036 6.001 -4.450 50 HG12 VAL 7 2HG1 VAL 7 -0.137 6.342 -3.156 51 HG13 VAL 7 3HG1 VAL 7 0.369 7.640 -4.264 52 HG21 VAL 7 1HG2 VAL 7 3.353 6.877 -4.293 53 HG22 VAL 7 2HG2 VAL 7 2.757 8.542 -4.094 54 HG23 VAL 7 3HG2 VAL 7 3.853 7.837 -2.882 55 H THR 8 H THR 8 -0.979 9.126 -1.820 56 HA THR 8 HA THR 8 -2.246 6.630 -0.973 57 HB THR 8 HB THR 8 -1.709 7.762 1.214 58 HG1 THR 8 HG1 THR 8 -4.379 7.961 1.363 59 HG21 THR 8 1HG2 THR 8 -2.997 9.774 1.816 60 HG22 THR 8 2HG2 THR 8 -1.918 10.098 0.440 61 HG23 THR 8 3HG2 THR 8 -3.658 9.850 0.167 62 H CYS 9 H CYS 9 -4.771 7.344 -0.532 63 HA CYS 9 HA CYS 9 -5.531 9.388 -2.545 64 HB2 CYS 9 1HB CYS 9 -6.542 6.522 -2.501 65 HB3 CYS 9 2HB CYS 9 -7.356 7.822 -3.359 66 H GLY 10 H GLY 10 -7.693 10.183 -2.316 67 HA2 GLY 10 1HA GLY 10 -8.705 9.894 0.478 68 HA3 GLY 10 2HA GLY 10 -9.004 11.261 -0.577 69 H LYS 11 H LYS 11 -11.164 11.314 -0.838 70 HA LYS 11 HA LYS 11 -12.630 8.762 -1.195 71 HB2 LYS 11 1HB LYS 11 -13.451 10.409 0.482 72 HB3 LYS 11 2HB LYS 11 -13.668 11.596 -0.797 73 HG2 LYS 11 1HG LYS 11 -15.375 10.203 -1.853 74 HG3 LYS 11 2HG LYS 11 -15.114 8.935 -0.646 75 HD2 LYS 11 1HD LYS 11 -15.798 10.514 1.144 76 HD3 LYS 11 2HD LYS 11 -16.088 11.760 -0.078 77 HE2 LYS 11 1HE LYS 11 -17.785 10.300 -1.148 78 HE3 LYS 11 2HE LYS 11 -17.511 9.078 0.097 79 HZ1 LYS 11 1HZ LYS 11 -19.407 10.435 0.596 80 HZ2 LYS 11 2HZ LYS 11 -18.239 10.670 1.738 81 HZ3 LYS 11 3HZ LYS 11 -18.498 11.811 0.574 82 H HIS 12 H HIS 12 -12.525 12.002 -2.728 83 HA HIS 12 HA HIS 12 -13.602 10.722 -5.213 84 HB2 HIS 12 1HB HIS 12 -13.751 13.607 -4.264 85 HB3 HIS 12 2HB HIS 12 -14.322 13.033 -5.824 86 HD1 HIS 12 HD1 HIS 12 -16.177 10.933 -5.550 87 HD2 HIS 12 HD2 HIS 12 -15.792 13.576 -2.291 88 HE1 HIS 12 HE1 HIS 12 -18.253 10.740 -4.277 89 H SER 13 H SER 13 -10.730 11.366 -3.992 90 HA SER 13 HA SER 13 -9.492 11.611 -6.588 91 HB2 SER 13 1HB SER 13 -8.438 13.751 -6.358 92 HB3 SER 13 2HB SER 13 -10.168 13.985 -6.156 93 HG SER 13 HG SER 13 -8.111 14.071 -4.298 94 H CYS 14 H CYS 14 -7.063 11.854 -6.370 95 HA CYS 14 HA CYS 14 -6.197 10.434 -3.890 96 HB2 CYS 14 1HB CYS 14 -5.062 10.411 -6.710 97 HB3 CYS 14 2HB CYS 14 -4.213 9.737 -5.325 98 H SER 15 H SER 15 -3.863 10.818 -3.312 99 HA SER 15 HA SER 15 -2.994 13.596 -3.861 100 HB2 SER 15 1HB SER 15 -4.472 13.807 -1.926 101 HB3 SER 15 2HB SER 15 -3.619 12.517 -1.093 102 HG SER 15 HG SER 15 -2.051 14.549 -2.046 103 H VAL 16 H VAL 16 -0.931 13.529 -4.355 104 HA VAL 16 HA VAL 16 0.812 11.658 -2.809 105 HB VAL 16 HB VAL 16 1.016 12.397 -5.760 106 HG11 VAL 16 1HG1 VAL 16 2.956 10.907 -5.817 107 HG12 VAL 16 2HG1 VAL 16 3.221 12.304 -4.746 108 HG13 VAL 16 3HG1 VAL 16 2.854 10.706 -4.052 109 HG21 VAL 16 1HG2 VAL 16 0.676 9.970 -6.101 110 HG22 VAL 16 2HG2 VAL 16 0.500 9.749 -4.345 111 HG23 VAL 16 3HG2 VAL 16 -0.704 10.700 -5.248 112 H ASP 17 H ASP 17 2.619 12.485 -1.944 113 HA ASP 17 HA ASP 17 2.859 15.325 -1.710 114 HB2 ASP 17 1HB ASP 17 4.745 13.051 -0.996 115 HB3 ASP 17 2HB ASP 17 5.110 14.735 -0.648 116 H TRP 18 H TRP 18 4.318 16.785 -2.525 117 HA TRP 18 HA TRP 18 5.044 16.408 -5.257 118 HB2 TRP 18 1HB TRP 18 5.905 18.487 -3.211 119 HB3 TRP 18 2HB TRP 18 6.349 18.560 -4.910 120 HD1 TRP 18 HD1 TRP 18 3.587 19.464 -2.547 121 HE1 TRP 18 HE1 TRP 18 1.584 20.467 -3.838 122 HE3 TRP 18 HE3 TRP 18 5.034 18.246 -7.314 123 HZ2 TRP 18 HZ2 TRP 18 0.754 20.701 -6.526 124 HZ3 TRP 18 HZ3 TRP 18 3.589 18.887 -9.202 125 HH2 TRP 18 HH2 TRP 18 1.482 20.098 -8.822 126 H GLY 19 H GLY 19 6.761 15.571 -6.214 127 HA2 GLY 19 1HA GLY 19 9.150 15.223 -6.406 128 HA3 GLY 19 2HA GLY 19 9.286 15.267 -4.658 129 H LYS 20 H LYS 20 6.596 13.541 -4.947 130 HA LYS 20 HA LYS 20 8.078 10.963 -4.959 131 HB2 LYS 20 1HB LYS 20 5.256 11.545 -3.979 132 HB3 LYS 20 2HB LYS 20 6.151 10.048 -3.762 133 HG2 LYS 20 1HG LYS 20 6.888 12.735 -2.563 134 HG3 LYS 20 2HG LYS 20 6.115 11.387 -1.716 135 HD2 LYS 20 1HD LYS 20 8.106 9.965 -2.236 136 HD3 LYS 20 2HD LYS 20 8.881 11.373 -2.978 137 HE2 LYS 20 1HE LYS 20 8.682 12.584 -0.802 138 HE3 LYS 20 2HE LYS 20 8.005 11.124 -0.077 139 HZ1 LYS 20 1HZ LYS 20 10.346 11.309 0.336 140 HZ2 LYS 20 2HZ LYS 20 10.050 9.985 -0.603 141 HZ3 LYS 20 3HZ LYS 20 10.683 11.350 -1.278 142 H ALA 21 H ALA 21 7.036 9.071 -5.893 143 HA ALA 21 HA ALA 21 6.325 9.638 -8.627 144 HB1 ALA 21 1HB ALA 21 6.107 7.183 -8.835 145 HB2 ALA 21 2HB ALA 21 7.616 7.643 -8.011 146 HB3 ALA 21 3HB ALA 21 6.238 7.030 -7.067 147 H THR 22 H THR 22 4.432 9.447 -9.723 148 HA THR 22 HA THR 22 1.996 9.201 -8.009 149 HB THR 22 HB THR 22 0.849 10.596 -9.738 150 HG1 THR 22 HG1 THR 22 2.028 11.474 -11.392 151 HG21 THR 22 1HG2 THR 22 1.931 12.726 -9.137 152 HG22 THR 22 2HG2 THR 22 1.815 11.651 -7.723 153 HG23 THR 22 3HG2 THR 22 3.367 11.842 -8.571 154 H THR 23 H THR 23 3.466 6.998 -9.233 155 HA THR 23 HA THR 23 2.101 6.175 -11.636 156 HB THR 23 HB THR 23 3.145 3.965 -11.219 157 HG1 THR 23 HG1 THR 23 4.429 3.759 -9.298 158 HG21 THR 23 1HG2 THR 23 5.494 4.705 -11.227 159 HG22 THR 23 2HG2 THR 23 4.491 5.764 -12.247 160 HG23 THR 23 3HG2 THR 23 4.998 6.306 -10.630 161 H CYS 24 H CYS 24 1.435 5.860 -8.215 162 HA CYS 24 HA CYS 24 -0.616 3.889 -8.371 163 HB2 CYS 24 1HB CYS 24 0.312 4.673 -6.231 164 HB3 CYS 24 2HB CYS 24 -0.343 6.280 -6.509 165 H ILE 25 H ILE 25 -0.779 7.460 -8.565 166 HA ILE 25 HA ILE 25 -3.565 7.643 -9.049 167 HB ILE 25 HB ILE 25 -1.253 9.435 -9.881 168 HG12 ILE 25 1HG1 ILE 25 -3.380 9.829 -7.769 169 HG13 ILE 25 2HG1 ILE 25 -1.800 9.134 -7.445 170 HG21 ILE 25 1HG2 ILE 25 -2.950 11.142 -10.397 171 HG22 ILE 25 2HG2 ILE 25 -3.117 9.730 -11.466 172 HG23 ILE 25 3HG2 ILE 25 -4.241 9.953 -10.105 173 HD11 ILE 25 1HD1 ILE 25 -1.849 11.500 -6.884 174 HD12 ILE 25 2HD1 ILE 25 -0.718 11.198 -8.225 175 HD13 ILE 25 3HD1 ILE 25 -2.318 11.903 -8.552 176 H ILE 26 H ILE 26 -0.834 7.266 -11.303 177 HA ILE 26 HA ILE 26 -2.340 7.440 -13.704 178 HB ILE 26 HB ILE 26 0.243 5.975 -13.044 179 HG12 ILE 26 1HG1 ILE 26 -0.212 8.492 -14.656 180 HG13 ILE 26 2HG1 ILE 26 0.136 8.495 -12.935 181 HG21 ILE 26 1HG2 ILE 26 0.572 5.766 -15.476 182 HG22 ILE 26 2HG2 ILE 26 -0.864 4.861 -14.944 183 HG23 ILE 26 3HG2 ILE 26 -1.054 6.431 -15.756 184 HD11 ILE 26 1HD1 ILE 26 2.151 8.889 -14.237 185 HD12 ILE 26 2HD1 ILE 26 2.270 7.350 -13.351 186 HD13 ILE 26 3HD1 ILE 26 1.917 7.348 -15.095 187 H ASN 27 H ASN 27 -1.437 4.601 -11.734 188 HA ASN 27 HA ASN 27 -2.737 2.696 -13.436 189 HB2 ASN 27 1HB ASN 27 -1.892 2.629 -10.529 190 HB3 ASN 27 2HB ASN 27 -2.670 1.260 -11.314 191 HD21 ASN 27 1HD2 ASN 27 1.034 0.920 -11.496 192 HD22 ASN 27 2HD2 ASN 27 -0.106 1.168 -10.215 193 H ASN 28 H ASN 28 -3.826 4.497 -10.577 194 HA ASN 28 HA ASN 28 -6.368 3.177 -10.390 195 HB2 ASN 28 1HB ASN 28 -5.340 5.846 -9.396 196 HB3 ASN 28 2HB ASN 28 -6.993 5.316 -9.114 197 HD21 ASN 28 1HD2 ASN 28 -4.887 4.375 -6.212 198 HD22 ASN 28 2HD2 ASN 28 -5.265 5.850 -7.040 199 H GLY 29 H GLY 29 -5.238 5.999 -12.193 200 HA2 GLY 29 1HA GLY 29 -7.758 6.895 -13.170 201 HA3 GLY 29 2HA GLY 29 -6.214 7.131 -13.966 202 H ALA 30 H ALA 30 -5.388 4.586 -14.553 203 HA ALA 30 HA ALA 30 -6.933 3.909 -16.843 204 HB1 ALA 30 1HB ALA 30 -5.490 1.904 -16.966 205 HB2 ALA 30 2HB ALA 30 -4.545 3.379 -16.651 206 HB3 ALA 30 3HB ALA 30 -4.892 2.244 -15.326 207 H LEU 31 H LEU 31 -6.788 2.471 -13.593 208 HA LEU 31 HA LEU 31 -8.605 0.332 -14.135 209 HB2 LEU 31 1HB LEU 31 -7.866 1.782 -11.575 210 HB3 LEU 31 2HB LEU 31 -8.937 0.378 -11.615 211 HG LEU 31 HG LEU 31 -6.060 0.356 -12.591 212 HD11 LEU 31 1HD1 LEU 31 -5.577 -0.820 -10.492 213 HD12 LEU 31 2HD1 LEU 31 -6.170 0.831 -10.198 214 HD13 LEU 31 3HD1 LEU 31 -7.254 -0.560 -9.960 215 HD21 LEU 31 1HD2 LEU 31 -6.382 -2.093 -12.499 216 HD22 LEU 31 2HD2 LEU 31 -8.074 -1.851 -11.995 217 HD23 LEU 31 3HD2 LEU 31 -7.545 -1.335 -13.614 218 H ALA 32 H ALA 32 -9.078 3.658 -12.976 219 HA ALA 32 HA ALA 32 -11.872 3.441 -12.475 220 HB1 ALA 32 1HB ALA 32 -11.885 5.907 -12.663 221 HB2 ALA 32 2HB ALA 32 -10.524 5.328 -11.672 222 HB3 ALA 32 3HB ALA 32 -10.243 5.856 -13.348 223 H TRP 33 H TRP 33 -10.050 4.216 -15.419 224 HA TRP 33 HA TRP 33 -12.344 4.808 -17.035 225 HB2 TRP 33 1HB TRP 33 -9.583 3.780 -17.803 226 HB3 TRP 33 2HB TRP 33 -10.788 4.348 -18.951 227 HD1 TRP 33 HD1 TRP 33 -11.641 6.857 -16.843 228 HE1 TRP 33 HE1 TRP 33 -10.123 8.949 -16.885 229 HE3 TRP 33 HE3 TRP 33 -7.471 4.763 -18.972 230 HZ2 TRP 33 HZ2 TRP 33 -7.502 9.597 -17.711 231 HZ3 TRP 33 HZ3 TRP 33 -5.492 6.175 -19.363 232 HH2 TRP 33 HH2 TRP 33 -5.499 8.555 -18.741 233 H ALA 34 H ALA 34 -10.598 1.814 -16.287 234 HA ALA 34 HA ALA 34 -12.017 0.222 -18.228 235 HB1 ALA 34 1HB ALA 34 -11.043 -1.702 -17.016 236 HB2 ALA 34 2HB ALA 34 -9.823 -0.452 -17.356 237 HB3 ALA 34 3HB ALA 34 -10.508 -0.604 -15.722 238 H THR 35 H THR 35 -12.515 0.975 -14.805 239 HA THR 35 HA THR 35 -14.727 -0.989 -14.685 240 HB THR 35 HB THR 35 -14.729 -0.537 -12.258 241 HG1 THR 35 HG1 THR 35 -12.680 0.863 -11.737 242 HG21 THR 35 1HG2 THR 35 -12.473 -1.379 -11.738 243 HG22 THR 35 2HG2 THR 35 -13.154 -2.216 -13.154 244 HG23 THR 35 3HG2 THR 35 -11.929 -0.945 -13.375 245 H GLY 36 H GLY 36 -14.192 2.374 -15.116 246 HA2 GLY 36 1HA GLY 36 -15.804 4.012 -15.618 247 HA3 GLY 36 2HA GLY 36 -17.079 2.886 -15.194 248 H GLY 37 H GLY 37 -14.297 3.667 -13.143 249 HA2 GLY 37 1HA GLY 37 -16.197 4.670 -11.072 250 HA3 GLY 37 2HA GLY 37 -14.601 4.011 -10.762 251 H HIS 38 H HIS 38 -13.497 5.631 -9.822 252 HA HIS 38 HA HIS 38 -12.879 8.016 -11.422 253 HB2 HIS 38 1HB HIS 38 -13.592 9.648 -9.792 254 HB3 HIS 38 2HB HIS 38 -14.981 8.674 -10.252 255 HD2 HIS 38 HD2 HIS 38 -12.926 9.564 -7.096 256 HE1 HIS 38 HE1 HIS 38 -15.886 6.714 -5.964 257 HE2 HIS 38 HE2 HIS 38 -14.117 8.348 -5.126 258 H GLN 39 H GLN 39 -11.324 9.460 -10.234 259 HA GLN 39 HA GLN 39 -9.098 7.893 -9.392 260 HB2 GLN 39 1HB GLN 39 -8.951 10.171 -10.425 261 HB3 GLN 39 2HB GLN 39 -9.586 10.865 -8.939 262 HG2 GLN 39 1HG GLN 39 -7.636 10.002 -7.705 263 HG3 GLN 39 2HG GLN 39 -6.987 9.344 -9.234 264 HE21 GLN 39 1HE2 GLN 39 -6.116 12.529 -10.595 265 HE22 GLN 39 2HE2 GLN 39 -6.693 10.953 -11.026 266 H GLY 40 H GLY 40 -8.713 6.906 -7.559 267 HA2 GLY 40 1HA GLY 40 -8.353 6.967 -5.171 268 HA3 GLY 40 2HA GLY 40 -9.623 8.166 -5.018 269 H ASN 41 H ASN 41 -10.636 5.863 -7.223 270 HA ASN 41 HA ASN 41 -12.262 4.491 -5.155 271 HB2 ASN 41 1HB ASN 41 -13.215 5.566 -7.312 272 HB3 ASN 41 2HB ASN 41 -12.545 4.171 -8.146 273 HD21 ASN 41 1HD2 ASN 41 -15.425 2.372 -7.539 274 HD22 ASN 41 2HD2 ASN 41 -14.188 2.893 -8.634 275 H HIS 42 H HIS 42 -9.310 4.045 -6.321 276 HA HIS 42 HA HIS 42 -9.545 1.083 -6.050 277 HB2 HIS 42 1HB HIS 42 -8.025 2.535 -8.245 278 HB3 HIS 42 2HB HIS 42 -7.829 0.831 -7.863 279 HD1 HIS 42 HD1 HIS 42 -10.100 -0.666 -8.122 280 HD2 HIS 42 HD2 HIS 42 -10.189 3.085 -10.042 281 HE1 HIS 42 HE1 HIS 42 -11.866 -0.811 -9.805 282 H LYS 43 H LYS 43 -7.709 0.029 -5.275 283 HA LYS 43 HA LYS 43 -6.008 1.859 -3.662 284 HB2 LYS 43 1HB LYS 43 -6.579 -1.119 -3.378 285 HB3 LYS 43 2HB LYS 43 -5.504 -0.204 -2.331 286 HG2 LYS 43 1HG LYS 43 -7.409 1.218 -1.631 287 HG3 LYS 43 2HG LYS 43 -8.483 0.256 -2.657 288 HD2 LYS 43 1HD LYS 43 -7.909 -1.772 -1.363 289 HD3 LYS 43 2HD LYS 43 -6.828 -0.815 -0.340 290 HE2 LYS 43 1HE LYS 43 -8.740 0.562 0.400 291 HE3 LYS 43 2HE LYS 43 -9.823 -0.375 -0.631 292 HZ1 LYS 43 1HZ LYS 43 -9.881 -1.134 1.630 293 HZ2 LYS 43 2HZ LYS 43 -9.273 -2.321 0.660 294 HZ3 LYS 43 3HZ LYS 43 -8.262 -1.445 1.625 295 H CYS 44 H CYS 44 -3.760 1.426 -3.379 296 HA CYS 44 HA CYS 44 -2.560 -0.038 -5.695 297 HB2 CYS 44 1HB CYS 44 -1.514 2.428 -4.250 298 HB3 CYS 44 2HB CYS 44 -0.625 1.534 -5.475 Start of MODEL 8 1 H1 LYS 1 1H LYS 1 -2.052 -4.157 -3.411 2 H2 LYS 1 2H LYS 1 -0.770 -4.236 -4.420 3 H3 LYS 1 3H LYS 1 -1.357 -2.785 -3.958 4 HA LYS 1 HA LYS 1 -2.732 -4.760 -5.596 5 HB2 LYS 1 1HB LYS 1 -3.582 -1.994 -4.649 6 HB3 LYS 1 2HB LYS 1 -4.421 -2.918 -5.887 7 HG2 LYS 1 1HG LYS 1 -4.029 -3.838 -3.024 8 HG3 LYS 1 2HG LYS 1 -5.487 -3.061 -3.657 9 HD2 LYS 1 1HD LYS 1 -5.721 -4.910 -5.317 10 HD3 LYS 1 2HD LYS 1 -4.308 -5.700 -4.601 11 HE2 LYS 1 1HE LYS 1 -5.491 -5.811 -2.420 12 HE3 LYS 1 2HE LYS 1 -6.908 -5.057 -3.158 13 HZ1 LYS 1 1HZ LYS 1 -7.116 -7.432 -3.073 14 HZ2 LYS 1 2HZ LYS 1 -7.060 -6.935 -4.645 15 HZ3 LYS 1 3HZ LYS 1 -5.739 -7.640 -3.954 16 H TYR 2 H TYR 2 -1.870 -1.281 -5.619 17 HA TYR 2 HA TYR 2 -0.782 -1.714 -8.367 18 HB2 TYR 2 1HB TYR 2 -2.490 0.624 -7.420 19 HB3 TYR 2 2HB TYR 2 -1.723 0.502 -8.997 20 HD1 TYR 2 HD1 TYR 2 -4.569 -0.390 -6.979 21 HD2 TYR 2 HD2 TYR 2 -2.416 -1.359 -10.563 22 HE1 TYR 2 HE1 TYR 2 -6.556 -1.573 -7.854 23 HE2 TYR 2 HE2 TYR 2 -4.403 -2.541 -11.437 24 HH TYR 2 HH TYR 2 -7.408 -2.739 -9.542 25 H TYR 3 H TYR 3 0.617 -1.640 -5.827 26 HA TYR 3 HA TYR 3 1.706 0.918 -5.261 27 HB2 TYR 3 1HB TYR 3 1.938 -0.984 -3.724 28 HB3 TYR 3 2HB TYR 3 2.921 -1.850 -4.896 29 HD1 TYR 3 HD1 TYR 3 2.824 1.294 -2.883 30 HD2 TYR 3 HD2 TYR 3 5.238 -1.627 -4.897 31 HE1 TYR 3 HE1 TYR 3 4.862 2.320 -1.931 32 HE2 TYR 3 HE2 TYR 3 7.274 -0.600 -3.946 33 HH TYR 3 HH TYR 3 7.076 2.207 -1.770 34 H GLY 4 H GLY 4 3.129 2.183 -6.203 35 HA2 GLY 4 1HA GLY 4 4.640 1.074 -8.539 36 HA3 GLY 4 2HA GLY 4 4.130 2.745 -8.383 37 H ASN 5 H ASN 5 6.495 3.035 -8.888 38 HA ASN 5 HA ASN 5 8.469 2.204 -6.950 39 HB2 ASN 5 1HB ASN 5 8.952 2.658 -9.359 40 HB3 ASN 5 2HB ASN 5 8.663 4.368 -9.071 41 HD21 ASN 5 1HD2 ASN 5 12.313 3.516 -8.856 42 HD22 ASN 5 2HD2 ASN 5 11.075 3.172 -10.017 43 H GLY 6 H GLY 6 7.580 2.894 -4.966 44 HA2 GLY 6 1HA GLY 6 8.009 4.300 -3.132 45 HA3 GLY 6 2HA GLY 6 8.670 5.508 -4.218 46 H VAL 7 H VAL 7 5.513 4.016 -4.712 47 HA VAL 7 HA VAL 7 4.134 6.367 -3.563 48 HB VAL 7 HB VAL 7 4.591 6.999 -5.914 49 HG11 VAL 7 1HG1 VAL 7 3.607 5.730 -7.760 50 HG12 VAL 7 2HG1 VAL 7 4.813 4.776 -6.865 51 HG13 VAL 7 3HG1 VAL 7 3.077 4.475 -6.614 52 HG21 VAL 7 1HG2 VAL 7 2.250 7.442 -6.582 53 HG22 VAL 7 2HG2 VAL 7 1.686 6.242 -5.395 54 HG23 VAL 7 3HG2 VAL 7 2.489 7.732 -4.843 55 H THR 8 H THR 8 2.152 5.920 -2.771 56 HA THR 8 HA THR 8 0.838 3.378 -3.510 57 HB THR 8 HB THR 8 2.405 2.837 -1.605 58 HG1 THR 8 HG1 THR 8 0.325 1.770 -1.973 59 HG21 THR 8 1HG2 THR 8 1.815 3.678 0.634 60 HG22 THR 8 2HG2 THR 8 2.278 5.015 -0.445 61 HG23 THR 8 3HG2 THR 8 0.563 4.719 -0.082 62 H CYS 9 H CYS 9 -1.172 3.173 -1.853 63 HA CYS 9 HA CYS 9 -2.244 5.731 -0.976 64 HB2 CYS 9 1HB CYS 9 -2.755 5.788 -3.426 65 HB3 CYS 9 2HB CYS 9 -3.663 4.294 -3.252 66 H GLY 10 H GLY 10 -3.713 5.483 0.611 67 HA2 GLY 10 1HA GLY 10 -4.272 2.698 1.456 68 HA3 GLY 10 2HA GLY 10 -4.450 4.138 2.439 69 H LYS 11 H LYS 11 -6.541 4.110 3.062 70 HA LYS 11 HA LYS 11 -8.607 3.257 1.125 71 HB2 LYS 11 1HB LYS 11 -8.594 2.299 3.425 72 HB3 LYS 11 2HB LYS 11 -8.826 3.909 4.092 73 HG2 LYS 11 1HG LYS 11 -11.014 4.082 3.034 74 HG3 LYS 11 2HG LYS 11 -10.778 2.526 2.229 75 HD2 LYS 11 1HD LYS 11 -10.624 1.411 4.439 76 HD3 LYS 11 2HD LYS 11 -10.883 2.970 5.236 77 HE2 LYS 11 1HE LYS 11 -13.087 3.166 4.113 78 HE3 LYS 11 2HE LYS 11 -12.831 1.596 3.347 79 HZ1 LYS 11 1HZ LYS 11 -14.170 1.412 5.312 80 HZ2 LYS 11 2HZ LYS 11 -12.745 0.610 5.533 81 HZ3 LYS 11 3HZ LYS 11 -12.985 2.077 6.248 82 H HIS 12 H HIS 12 -7.895 6.034 3.263 83 HA HIS 12 HA HIS 12 -10.039 7.548 1.814 84 HB2 HIS 12 1HB HIS 12 -9.012 7.863 4.658 85 HB3 HIS 12 2HB HIS 12 -10.168 8.937 3.885 86 HD1 HIS 12 HD1 HIS 12 -12.414 7.553 2.920 87 HD2 HIS 12 HD2 HIS 12 -10.271 5.741 6.065 88 HE1 HIS 12 HE1 HIS 12 -13.969 5.999 3.989 89 H SER 13 H SER 13 -6.808 7.191 1.829 90 HA SER 13 HA SER 13 -6.378 9.827 0.680 91 HB2 SER 13 1HB SER 13 -4.721 10.619 2.241 92 HB3 SER 13 2HB SER 13 -6.211 10.307 3.118 93 HG SER 13 HG SER 13 -3.999 9.464 3.814 94 H CYS 14 H CYS 14 -4.285 10.068 -0.283 95 HA CYS 14 HA CYS 14 -2.905 7.445 -0.667 96 HB2 CYS 14 1HB CYS 14 -3.054 9.818 -2.568 97 HB3 CYS 14 2HB CYS 14 -2.181 8.321 -2.867 98 H SER 15 H SER 15 -0.572 7.690 -1.335 99 HA SER 15 HA SER 15 0.771 10.012 -0.100 100 HB2 SER 15 1HB SER 15 0.446 8.483 1.784 101 HB3 SER 15 2HB SER 15 1.155 7.161 0.870 102 HG SER 15 HG SER 15 3.067 8.330 0.767 103 H VAL 16 H VAL 16 2.754 10.440 -0.920 104 HA VAL 16 HA VAL 16 4.034 8.413 -2.660 105 HB VAL 16 HB VAL 16 2.543 9.719 -4.154 106 HG11 VAL 16 1HG1 VAL 16 2.939 12.107 -4.516 107 HG12 VAL 16 2HG1 VAL 16 2.407 11.765 -2.854 108 HG13 VAL 16 3HG1 VAL 16 4.121 12.112 -3.187 109 HG21 VAL 16 1HG2 VAL 16 4.281 10.433 -5.763 110 HG22 VAL 16 2HG2 VAL 16 5.500 10.382 -4.468 111 HG23 VAL 16 3HG2 VAL 16 4.705 8.881 -5.004 112 H ASP 17 H ASP 17 6.208 8.501 -2.659 113 HA ASP 17 HA ASP 17 7.497 10.226 -0.722 114 HB2 ASP 17 1HB ASP 17 8.571 8.238 -2.756 115 HB3 ASP 17 2HB ASP 17 9.610 9.140 -1.662 116 H TRP 18 H TRP 18 8.989 11.853 -1.028 117 HA TRP 18 HA TRP 18 8.434 13.612 -3.218 118 HB2 TRP 18 1HB TRP 18 10.652 13.601 -1.137 119 HB3 TRP 18 2HB TRP 18 10.432 14.894 -2.306 120 HD1 TRP 18 HD1 TRP 18 9.226 13.708 1.038 121 HE1 TRP 18 HE1 TRP 18 7.368 15.267 1.934 122 HE3 TRP 18 HE3 TRP 18 8.311 16.380 -3.242 123 HZ2 TRP 18 HZ2 TRP 18 5.747 17.352 0.935 124 HZ3 TRP 18 HZ3 TRP 18 6.592 18.143 -3.206 125 HH2 TRP 18 HH2 TRP 18 5.329 18.628 -1.152 126 H GLY 19 H GLY 19 9.220 13.714 -5.195 127 HA2 GLY 19 1HA GLY 19 11.056 13.738 -6.761 128 HA3 GLY 19 2HA GLY 19 11.930 12.608 -5.745 129 H LYS 20 H LYS 20 8.973 11.346 -5.583 130 HA LYS 20 HA LYS 20 9.478 9.533 -7.885 131 HB2 LYS 20 1HB LYS 20 7.662 9.160 -5.470 132 HB3 LYS 20 2HB LYS 20 7.983 7.959 -6.714 133 HG2 LYS 20 1HG LYS 20 10.057 9.112 -4.824 134 HG3 LYS 20 2HG LYS 20 9.255 7.544 -4.650 135 HD2 LYS 20 1HD LYS 20 10.175 6.892 -6.899 136 HD3 LYS 20 2HD LYS 20 11.078 8.413 -6.922 137 HE2 LYS 20 1HE LYS 20 12.236 7.755 -4.836 138 HE3 LYS 20 2HE LYS 20 11.338 6.236 -4.815 139 HZ1 LYS 20 1HZ LYS 20 13.511 5.962 -5.761 140 HZ2 LYS 20 2HZ LYS 20 12.363 5.668 -6.910 141 HZ3 LYS 20 3HZ LYS 20 13.203 7.087 -6.928 142 H ALA 21 H ALA 21 7.933 9.006 -9.385 143 HA ALA 21 HA ALA 21 5.890 11.046 -9.826 144 HB1 ALA 21 1HB ALA 21 5.420 9.776 -11.896 145 HB2 ALA 21 2HB ALA 21 7.155 10.130 -11.720 146 HB3 ALA 21 3HB ALA 21 6.538 8.502 -11.359 147 H THR 22 H THR 22 3.671 10.759 -9.939 148 HA THR 22 HA THR 22 2.664 8.916 -7.921 149 HB THR 22 HB THR 22 0.431 9.940 -8.505 150 HG1 THR 22 HG1 THR 22 0.808 11.928 -9.901 151 HG21 THR 22 1HG2 THR 22 0.985 12.183 -7.649 152 HG22 THR 22 2HG2 THR 22 1.882 10.925 -6.765 153 HG23 THR 22 3HG2 THR 22 2.705 11.899 -8.005 154 H THR 23 H THR 23 3.519 7.032 -9.233 155 HA THR 23 HA THR 23 2.151 6.194 -11.597 156 HB THR 23 HB THR 23 3.527 4.514 -9.457 157 HG1 THR 23 HG1 THR 23 4.891 6.046 -10.501 158 HG21 THR 23 1HG2 THR 23 3.702 2.816 -11.233 159 HG22 THR 23 2HG2 THR 23 1.999 3.185 -10.873 160 HG23 THR 23 3HG2 THR 23 2.767 3.858 -12.329 161 H CYS 24 H CYS 24 1.468 5.750 -8.152 162 HA CYS 24 HA CYS 24 -0.610 3.900 -8.246 163 HB2 CYS 24 1HB CYS 24 0.165 4.796 -6.133 164 HB3 CYS 24 2HB CYS 24 -0.341 6.421 -6.571 165 H ILE 25 H ILE 25 -0.914 7.455 -8.610 166 HA ILE 25 HA ILE 25 -3.707 7.437 -9.142 167 HB ILE 25 HB ILE 25 -1.516 9.417 -9.872 168 HG12 ILE 25 1HG1 ILE 25 -3.727 9.587 -7.815 169 HG13 ILE 25 2HG1 ILE 25 -2.096 9.036 -7.463 170 HG21 ILE 25 1HG2 ILE 25 -3.323 11.001 -10.409 171 HG22 ILE 25 2HG2 ILE 25 -3.350 9.603 -11.509 172 HG23 ILE 25 3HG2 ILE 25 -4.527 9.711 -10.180 173 HD11 ILE 25 1HD1 ILE 25 -2.381 11.375 -6.862 174 HD12 ILE 25 2HD1 ILE 25 -1.195 11.207 -8.178 175 HD13 ILE 25 3HD1 ILE 25 -2.847 11.765 -8.534 176 H ILE 26 H ILE 26 -0.896 7.245 -11.310 177 HA ILE 26 HA ILE 26 -2.315 7.308 -13.765 178 HB ILE 26 HB ILE 26 0.297 5.961 -12.980 179 HG12 ILE 26 1HG1 ILE 26 -0.200 8.423 -14.662 180 HG13 ILE 26 2HG1 ILE 26 0.090 8.475 -12.930 181 HG21 ILE 26 1HG2 ILE 26 0.723 5.713 -15.392 182 HG22 ILE 26 2HG2 ILE 26 -0.694 4.762 -14.893 183 HG23 ILE 26 3HG2 ILE 26 -0.916 6.307 -15.747 184 HD11 ILE 26 1HD1 ILE 26 2.130 8.923 -14.175 185 HD12 ILE 26 2HD1 ILE 26 2.280 7.408 -13.252 186 HD13 ILE 26 3HD1 ILE 26 1.987 7.357 -15.006 187 H ASN 27 H ASN 27 -1.379 4.545 -11.704 188 HA ASN 27 HA ASN 27 -2.639 2.556 -13.333 189 HB2 ASN 27 1HB ASN 27 -1.889 2.645 -10.401 190 HB3 ASN 27 2HB ASN 27 -2.645 1.237 -11.135 191 HD21 ASN 27 1HD2 ASN 27 1.069 0.900 -11.177 192 HD22 ASN 27 2HD2 ASN 27 -0.108 1.228 -9.949 193 H ASN 28 H ASN 28 -3.826 4.595 -10.696 194 HA ASN 28 HA ASN 28 -6.395 3.282 -10.531 195 HB2 ASN 28 1HB ASN 28 -5.387 5.985 -9.606 196 HB3 ASN 28 2HB ASN 28 -7.042 5.451 -9.348 197 HD21 ASN 28 1HD2 ASN 28 -5.001 4.649 -6.356 198 HD22 ASN 28 2HD2 ASN 28 -5.366 6.086 -7.254 199 H GLY 29 H GLY 29 -5.067 5.846 -12.516 200 HA2 GLY 29 1HA GLY 29 -7.513 6.848 -13.601 201 HA3 GLY 29 2HA GLY 29 -5.943 6.912 -14.381 202 H ALA 30 H ALA 30 -5.280 4.284 -14.747 203 HA ALA 30 HA ALA 30 -6.891 3.468 -16.953 204 HB1 ALA 30 1HB ALA 30 -5.549 1.392 -16.891 205 HB2 ALA 30 2HB ALA 30 -4.529 2.842 -16.739 206 HB3 ALA 30 3HB ALA 30 -4.906 1.865 -15.301 207 H LEU 31 H LEU 31 -6.739 2.333 -13.581 208 HA LEU 31 HA LEU 31 -8.680 0.274 -13.820 209 HB2 LEU 31 1HB LEU 31 -7.258 0.507 -11.852 210 HB3 LEU 31 2HB LEU 31 -7.985 2.072 -11.472 211 HG LEU 31 HG LEU 31 -10.161 0.922 -11.059 212 HD11 LEU 31 1HD1 LEU 31 -10.179 -1.525 -10.874 213 HD12 LEU 31 2HD1 LEU 31 -9.816 -0.994 -12.533 214 HD13 LEU 31 3HD1 LEU 31 -8.507 -1.584 -11.480 215 HD21 LEU 31 1HD2 LEU 31 -9.453 -0.114 -8.930 216 HD22 LEU 31 2HD2 LEU 31 -7.770 -0.153 -9.507 217 HD23 LEU 31 3HD2 LEU 31 -8.578 1.408 -9.223 218 H ALA 32 H ALA 32 -9.046 3.719 -12.942 219 HA ALA 32 HA ALA 32 -11.851 3.608 -12.498 220 HB1 ALA 32 1HB ALA 32 -11.784 6.065 -12.770 221 HB2 ALA 32 2HB ALA 32 -10.458 5.480 -11.737 222 HB3 ALA 32 3HB ALA 32 -10.135 5.939 -13.424 223 H TRP 33 H TRP 33 -9.963 4.273 -15.432 224 HA TRP 33 HA TRP 33 -12.168 4.925 -17.112 225 HB2 TRP 33 1HB TRP 33 -9.863 5.378 -17.787 226 HB3 TRP 33 2HB TRP 33 -9.476 3.664 -17.764 227 HD1 TRP 33 HD1 TRP 33 -11.457 6.257 -19.822 228 HE1 TRP 33 HE1 TRP 33 -11.858 5.311 -22.195 229 HE3 TRP 33 HE3 TRP 33 -9.653 1.512 -19.093 230 HZ2 TRP 33 HZ2 TRP 33 -11.447 2.871 -23.554 231 HZ3 TRP 33 HZ3 TRP 33 -9.687 -0.080 -20.971 232 HH2 TRP 33 HH2 TRP 33 -10.566 0.583 -23.170 233 H ALA 34 H ALA 34 -10.596 1.812 -16.371 234 HA ALA 34 HA ALA 34 -12.126 0.363 -18.340 235 HB1 ALA 34 1HB ALA 34 -11.178 -1.647 -17.256 236 HB2 ALA 34 2HB ALA 34 -9.929 -0.420 -17.577 237 HB3 ALA 34 3HB ALA 34 -10.565 -0.634 -15.929 238 H THR 35 H THR 35 -12.487 0.942 -14.861 239 HA THR 35 HA THR 35 -14.753 -0.981 -14.814 240 HB THR 35 HB THR 35 -14.527 -0.901 -12.355 241 HG1 THR 35 HG1 THR 35 -12.322 0.850 -12.844 242 HG21 THR 35 1HG2 THR 35 -12.298 -1.935 -12.176 243 HG22 THR 35 2HG2 THR 35 -13.151 -2.510 -13.629 244 HG23 THR 35 3HG2 THR 35 -11.865 -1.290 -13.776 245 H GLY 36 H GLY 36 -14.063 2.371 -14.839 246 HA2 GLY 36 1HA GLY 36 -15.594 4.155 -14.879 247 HA3 GLY 36 2HA GLY 36 -16.892 3.049 -14.473 248 H GLY 37 H GLY 37 -13.792 3.687 -12.800 249 HA2 GLY 37 1HA GLY 37 -15.343 3.997 -10.271 250 HA3 GLY 37 2HA GLY 37 -13.657 3.528 -10.390 251 H HIS 38 H HIS 38 -12.563 5.076 -9.321 252 HA HIS 38 HA HIS 38 -13.131 7.932 -10.037 253 HB2 HIS 38 1HB HIS 38 -12.369 6.821 -7.311 254 HB3 HIS 38 2HB HIS 38 -12.538 8.525 -7.709 255 HD2 HIS 38 HD2 HIS 38 -14.724 5.533 -6.654 256 HE1 HIS 38 HE1 HIS 38 -17.340 8.766 -7.583 257 HE2 HIS 38 HE2 HIS 38 -17.162 6.440 -6.555 258 H GLN 39 H GLN 39 -11.505 8.953 -10.922 259 HA GLN 39 HA GLN 39 -9.016 7.599 -11.356 260 HB2 GLN 39 1HB GLN 39 -9.991 9.232 -12.956 261 HB3 GLN 39 2HB GLN 39 -9.733 10.527 -11.794 262 HG2 GLN 39 1HG GLN 39 -7.320 10.201 -11.918 263 HG3 GLN 39 2HG GLN 39 -7.557 8.843 -13.054 264 HE21 GLN 39 1HE2 GLN 39 -6.706 11.700 -15.159 265 HE22 GLN 39 2HE2 GLN 39 -5.941 10.651 -14.013 266 H GLY 40 H GLY 40 -7.590 7.217 -9.816 267 HA2 GLY 40 1HA GLY 40 -5.736 7.870 -8.525 268 HA3 GLY 40 2HA GLY 40 -6.278 9.536 -8.590 269 H ASN 41 H ASN 41 -8.616 7.132 -7.699 270 HA ASN 41 HA ASN 41 -8.243 7.782 -4.812 271 HB2 ASN 41 1HB ASN 41 -10.843 7.901 -6.375 272 HB3 ASN 41 2HB ASN 41 -10.737 7.947 -4.620 273 HD21 ASN 41 1HD2 ASN 41 -10.174 11.264 -6.811 274 HD22 ASN 41 2HD2 ASN 41 -10.654 9.742 -7.484 275 H HIS 42 H HIS 42 -7.268 5.493 -5.901 276 HA HIS 42 HA HIS 42 -9.029 3.524 -4.514 277 HB2 HIS 42 1HB HIS 42 -7.651 3.067 -7.185 278 HB3 HIS 42 2HB HIS 42 -8.406 1.810 -6.216 279 HD1 HIS 42 HD1 HIS 42 -11.089 2.241 -5.731 280 HD2 HIS 42 HD2 HIS 42 -9.452 4.349 -8.992 281 HE1 HIS 42 HE1 HIS 42 -12.979 2.855 -7.154 282 H LYS 43 H LYS 43 -7.972 1.783 -3.545 283 HA LYS 43 HA LYS 43 -5.506 2.519 -2.318 284 HB2 LYS 43 1HB LYS 43 -7.196 1.006 -1.287 285 HB3 LYS 43 2HB LYS 43 -6.811 -0.228 -2.479 286 HG2 LYS 43 1HG LYS 43 -4.525 -0.393 -1.611 287 HG3 LYS 43 2HG LYS 43 -4.861 0.896 -0.447 288 HD2 LYS 43 1HD LYS 43 -6.636 -0.496 0.578 289 HD3 LYS 43 2HD LYS 43 -6.288 -1.786 -0.583 290 HE2 LYS 43 1HE LYS 43 -3.980 -1.951 0.289 291 HE3 LYS 43 2HE LYS 43 -4.320 -0.660 1.444 292 HZ1 LYS 43 1HZ LYS 43 -4.534 -2.815 2.442 293 HZ2 LYS 43 2HZ LYS 43 -6.002 -2.062 2.427 294 HZ3 LYS 43 3HZ LYS 43 -5.682 -3.268 1.348 295 H CYS 44 H CYS 44 -3.448 2.206 -2.798 296 HA CYS 44 HA CYS 44 -2.841 0.411 -5.111 297 HB2 CYS 44 1HB CYS 44 -1.424 2.945 -4.200 298 HB3 CYS 44 2HB CYS 44 -0.816 1.865 -5.447 Start of MODEL 9 1 H1 LYS 1 1H LYS 1 1.884 -0.036 -2.166 2 H2 LYS 1 2H LYS 1 3.376 0.187 -1.542 3 H3 LYS 1 3H LYS 1 2.749 1.287 -2.571 4 HA LYS 1 HA LYS 1 3.458 -1.464 -3.208 5 HB2 LYS 1 1HB LYS 1 1.491 -0.660 -4.479 6 HB3 LYS 1 2HB LYS 1 2.385 0.768 -4.980 7 HG2 LYS 1 1HG LYS 1 2.372 -0.788 -6.797 8 HG3 LYS 1 2HG LYS 1 4.018 -0.723 -6.152 9 HD2 LYS 1 1HD LYS 1 3.646 -2.798 -4.900 10 HD3 LYS 1 2HD LYS 1 1.961 -2.846 -5.438 11 HE2 LYS 1 1HE LYS 1 2.704 -3.053 -7.780 12 HE3 LYS 1 2HE LYS 1 4.390 -2.974 -7.264 13 HZ1 LYS 1 1HZ LYS 1 3.679 -5.224 -7.611 14 HZ2 LYS 1 2HZ LYS 1 4.043 -4.994 -6.018 15 HZ3 LYS 1 3HZ LYS 1 2.468 -5.070 -6.502 16 H TYR 2 H TYR 2 4.059 1.956 -4.109 17 HA TYR 2 HA TYR 2 6.920 1.193 -4.506 18 HB2 TYR 2 1HB TYR 2 5.367 3.486 -5.775 19 HB3 TYR 2 2HB TYR 2 7.057 3.099 -6.071 20 HD1 TYR 2 HD1 TYR 2 3.744 2.647 -7.190 21 HD2 TYR 2 HD2 TYR 2 7.533 0.653 -6.922 22 HE1 TYR 2 HE1 TYR 2 3.077 1.134 -9.026 23 HE2 TYR 2 HE2 TYR 2 6.867 -0.860 -8.758 24 HH TYR 2 HH TYR 2 5.293 -1.393 -10.224 25 H TYR 3 H TYR 3 5.957 1.737 -1.937 26 HA TYR 3 HA TYR 3 6.094 4.420 -1.103 27 HB2 TYR 3 1HB TYR 3 5.340 2.579 0.356 28 HB3 TYR 3 2HB TYR 3 6.968 1.915 0.393 29 HD1 TYR 3 HD1 TYR 3 4.901 4.835 1.387 30 HD2 TYR 3 HD2 TYR 3 8.601 2.723 1.896 31 HE1 TYR 3 HE1 TYR 3 5.426 6.228 3.359 32 HE2 TYR 3 HE2 TYR 3 9.125 4.117 3.868 33 HH TYR 3 HH TYR 3 6.890 6.653 4.975 34 H GLY 4 H GLY 4 8.710 2.077 -1.613 35 HA2 GLY 4 1HA GLY 4 10.790 3.674 -0.448 36 HA3 GLY 4 2HA GLY 4 11.018 2.329 -1.550 37 H ASN 5 H ASN 5 9.084 3.854 -3.450 38 HA ASN 5 HA ASN 5 11.224 5.520 -4.671 39 HB2 ASN 5 1HB ASN 5 8.677 4.331 -5.814 40 HB3 ASN 5 2HB ASN 5 9.740 5.412 -6.704 41 HD21 ASN 5 1HD2 ASN 5 10.471 1.673 -7.132 42 HD22 ASN 5 2HD2 ASN 5 8.961 2.506 -6.978 43 H GLY 6 H GLY 6 8.816 5.993 -2.561 44 HA2 GLY 6 1HA GLY 6 7.985 8.035 -1.776 45 HA3 GLY 6 2HA GLY 6 8.736 8.850 -3.135 46 H VAL 7 H VAL 7 6.679 6.072 -3.676 47 HA VAL 7 HA VAL 7 4.484 7.885 -4.573 48 HB VAL 7 HB VAL 7 5.529 5.444 -6.073 49 HG11 VAL 7 1HG1 VAL 7 3.948 6.111 -7.818 50 HG12 VAL 7 2HG1 VAL 7 3.125 5.706 -6.293 51 HG13 VAL 7 3HG1 VAL 7 3.336 7.410 -6.766 52 HG21 VAL 7 1HG2 VAL 7 6.227 7.095 -7.781 53 HG22 VAL 7 2HG2 VAL 7 5.686 8.418 -6.720 54 HG23 VAL 7 3HG2 VAL 7 7.050 7.385 -6.231 55 H THR 8 H THR 8 2.971 7.474 -3.072 56 HA THR 8 HA THR 8 1.754 4.804 -3.165 57 HB THR 8 HB THR 8 3.383 4.567 -1.302 58 HG1 THR 8 HG1 THR 8 1.062 3.755 -1.290 59 HG21 THR 8 1HG2 THR 8 3.079 5.905 0.743 60 HG22 THR 8 2HG2 THR 8 3.497 6.944 -0.639 61 HG23 THR 8 3HG2 THR 8 1.816 6.862 -0.064 62 H CYS 9 H CYS 9 -0.400 4.759 -2.570 63 HA CYS 9 HA CYS 9 -1.596 7.476 -2.214 64 HB2 CYS 9 1HB CYS 9 -2.679 5.076 -3.740 65 HB3 CYS 9 2HB CYS 9 -3.578 6.557 -3.446 66 H GLY 10 H GLY 10 -3.363 7.719 -0.867 67 HA2 GLY 10 1HA GLY 10 -3.746 5.487 1.081 68 HA3 GLY 10 2HA GLY 10 -4.033 7.185 1.411 69 H LYS 11 H LYS 11 -6.156 7.246 1.926 70 HA LYS 11 HA LYS 11 -8.073 5.697 0.278 71 HB2 LYS 11 1HB LYS 11 -8.186 5.519 2.759 72 HB3 LYS 11 2HB LYS 11 -8.496 7.246 2.866 73 HG2 LYS 11 1HG LYS 11 -10.612 6.977 1.674 74 HG3 LYS 11 2HG LYS 11 -10.293 5.250 1.459 75 HD2 LYS 11 1HD LYS 11 -10.262 4.958 3.923 76 HD3 LYS 11 2HD LYS 11 -10.609 6.681 4.124 77 HE2 LYS 11 1HE LYS 11 -12.735 6.386 2.876 78 HE3 LYS 11 2HE LYS 11 -12.393 4.662 2.712 79 HZ1 LYS 11 1HZ LYS 11 -13.858 5.101 4.543 80 HZ2 LYS 11 2HZ LYS 11 -12.434 4.486 5.105 81 HZ3 LYS 11 3HZ LYS 11 -12.755 6.096 5.259 82 H HIS 12 H HIS 12 -7.834 9.009 1.635 83 HA HIS 12 HA HIS 12 -9.661 9.908 -0.559 84 HB2 HIS 12 1HB HIS 12 -9.040 11.172 2.136 85 HB3 HIS 12 2HB HIS 12 -10.076 11.882 0.907 86 HD1 HIS 12 HD1 HIS 12 -12.182 10.189 0.177 87 HD2 HIS 12 HD2 HIS 12 -10.474 9.547 3.976 88 HE1 HIS 12 HE1 HIS 12 -13.870 9.000 1.482 89 H SER 13 H SER 13 -6.539 9.570 -0.276 90 HA SER 13 HA SER 13 -5.939 11.774 -2.043 91 HB2 SER 13 1HB SER 13 -4.411 13.012 -0.666 92 HB3 SER 13 2HB SER 13 -5.953 12.936 0.174 93 HG SER 13 HG SER 13 -3.985 12.460 1.374 94 H CYS 14 H CYS 14 -3.493 11.899 -2.439 95 HA CYS 14 HA CYS 14 -2.187 9.274 -1.958 96 HB2 CYS 14 1HB CYS 14 -3.304 9.156 -4.183 97 HB3 CYS 14 2HB CYS 14 -2.416 10.585 -4.695 98 H SER 15 H SER 15 -0.036 9.373 -1.636 99 HA SER 15 HA SER 15 1.110 12.128 -1.627 100 HB2 SER 15 1HB SER 15 0.947 11.094 0.577 101 HB3 SER 15 2HB SER 15 1.801 9.668 0.009 102 HG SER 15 HG SER 15 3.477 11.269 -0.603 103 H VAL 16 H VAL 16 2.212 12.451 -3.449 104 HA VAL 16 HA VAL 16 4.296 10.414 -4.117 105 HB VAL 16 HB VAL 16 2.869 12.350 -5.992 106 HG11 VAL 16 1HG1 VAL 16 4.123 11.241 -7.776 107 HG12 VAL 16 2HG1 VAL 16 5.197 12.063 -6.618 108 HG13 VAL 16 3HG1 VAL 16 5.013 10.294 -6.560 109 HG21 VAL 16 1HG2 VAL 16 1.966 10.283 -7.010 110 HG22 VAL 16 2HG2 VAL 16 2.789 9.313 -5.765 111 HG23 VAL 16 3HG2 VAL 16 1.479 10.426 -5.305 112 H ASP 17 H ASP 17 6.323 11.044 -3.888 113 HA ASP 17 HA ASP 17 6.966 13.678 -2.951 114 HB2 ASP 17 1HB ASP 17 8.684 11.372 -3.935 115 HB3 ASP 17 2HB ASP 17 9.368 12.880 -3.344 116 H TRP 18 H TRP 18 8.043 15.374 -3.902 117 HA TRP 18 HA TRP 18 7.401 15.892 -6.635 118 HB2 TRP 18 1HB TRP 18 9.338 17.250 -4.724 119 HB3 TRP 18 2HB TRP 18 8.977 17.863 -6.331 120 HD1 TRP 18 HD1 TRP 18 7.705 17.904 -2.807 121 HE1 TRP 18 HE1 TRP 18 5.475 19.207 -2.666 122 HE3 TRP 18 HE3 TRP 18 6.697 18.285 -7.822 123 HZ2 TRP 18 HZ2 TRP 18 3.564 20.251 -4.463 124 HZ3 TRP 18 HZ3 TRP 18 4.650 19.447 -8.545 125 HH2 TRP 18 HH2 TRP 18 3.104 20.420 -6.896 126 H GLY 19 H GLY 19 8.378 15.418 -8.473 127 HA2 GLY 19 1HA GLY 19 10.354 15.176 -9.852 128 HA3 GLY 19 2HA GLY 19 11.269 14.691 -8.436 129 H LYS 20 H LYS 20 8.614 13.069 -7.805 130 HA LYS 20 HA LYS 20 9.521 10.654 -9.280 131 HB2 LYS 20 1HB LYS 20 7.620 10.882 -6.912 132 HB3 LYS 20 2HB LYS 20 8.240 9.390 -7.605 133 HG2 LYS 20 1HG LYS 20 9.920 11.527 -6.260 134 HG3 LYS 20 2HG LYS 20 9.397 10.002 -5.529 135 HD2 LYS 20 1HD LYS 20 10.609 8.766 -7.337 136 HD3 LYS 20 2HD LYS 20 11.202 10.315 -7.955 137 HE2 LYS 20 1HE LYS 20 12.268 10.755 -5.741 138 HE3 LYS 20 2HE LYS 20 11.738 9.163 -5.193 139 HZ1 LYS 20 1HZ LYS 20 13.991 9.122 -5.973 140 HZ2 LYS 20 2HZ LYS 20 13.048 8.186 -6.950 141 HZ3 LYS 20 3HZ LYS 20 13.545 9.674 -7.461 142 H ALA 21 H ALA 21 8.140 9.322 -10.420 143 HA ALA 21 HA ALA 21 5.981 10.722 -11.761 144 HB1 ALA 21 1HB ALA 21 5.723 8.612 -13.027 145 HB2 ALA 21 2HB ALA 21 7.420 9.148 -12.976 146 HB3 ALA 21 3HB ALA 21 6.874 7.821 -11.926 147 H THR 22 H THR 22 3.832 10.535 -11.567 148 HA THR 22 HA THR 22 2.833 9.382 -9.083 149 HB THR 22 HB THR 22 0.615 10.232 -9.882 150 HG1 THR 22 HG1 THR 22 0.652 11.461 -11.846 151 HG21 THR 22 1HG2 THR 22 1.211 12.621 -9.821 152 HG22 THR 22 2HG2 THR 22 2.142 11.703 -8.614 153 HG23 THR 22 3HG2 THR 22 2.912 12.210 -10.134 154 H THR 23 H THR 23 3.618 7.173 -9.735 155 HA THR 23 HA THR 23 2.463 5.874 -12.020 156 HB THR 23 HB THR 23 3.803 4.683 -9.553 157 HG1 THR 23 HG1 THR 23 5.283 5.901 -10.649 158 HG21 THR 23 1HG2 THR 23 4.140 2.697 -10.970 159 HG22 THR 23 2HG2 THR 23 2.407 3.033 -10.748 160 HG23 THR 23 3HG2 THR 23 3.208 3.464 -12.277 161 H CYS 24 H CYS 24 1.711 5.774 -8.539 162 HA CYS 24 HA CYS 24 -0.280 3.730 -8.756 163 HB2 CYS 24 1HB CYS 24 0.238 5.884 -6.681 164 HB3 CYS 24 2HB CYS 24 -1.065 4.715 -6.517 165 H ILE 25 H ILE 25 -0.433 7.278 -8.872 166 HA ILE 25 HA ILE 25 -3.289 7.461 -8.930 167 HB ILE 25 HB ILE 25 -1.108 9.337 -9.923 168 HG12 ILE 25 1HG1 ILE 25 -2.939 9.556 -7.527 169 HG13 ILE 25 2HG1 ILE 25 -1.326 8.865 -7.462 170 HG21 ILE 25 1HG2 ILE 25 -2.869 11.048 -10.093 171 HG22 ILE 25 2HG2 ILE 25 -3.168 9.709 -11.225 172 HG23 ILE 25 3HG2 ILE 25 -4.103 9.821 -9.715 173 HD11 ILE 25 1HD1 ILE 25 -1.316 11.186 -6.739 174 HD12 ILE 25 2HD1 ILE 25 -0.370 10.992 -8.235 175 HD13 ILE 25 3HD1 ILE 25 -2.004 11.694 -8.299 176 H ILE 26 H ILE 26 -0.836 7.290 -11.513 177 HA ILE 26 HA ILE 26 -2.625 7.426 -13.713 178 HB ILE 26 HB ILE 26 0.066 6.052 -13.372 179 HG12 ILE 26 1HG1 ILE 26 -0.672 8.527 -14.941 180 HG13 ILE 26 2HG1 ILE 26 -0.129 8.571 -13.271 181 HG21 ILE 26 1HG2 ILE 26 0.104 5.827 -15.823 182 HG22 ILE 26 2HG2 ILE 26 -1.220 4.874 -15.114 183 HG23 ILE 26 3HG2 ILE 26 -1.568 6.428 -15.909 184 HD11 ILE 26 1HD1 ILE 26 1.705 9.020 -14.801 185 HD12 ILE 26 2HD1 ILE 26 1.985 7.501 -13.917 186 HD13 ILE 26 3HD1 ILE 26 1.436 7.458 -15.609 187 H ASN 27 H ASN 27 -1.482 4.641 -11.806 188 HA ASN 27 HA ASN 27 -2.872 2.649 -13.305 189 HB2 ASN 27 1HB ASN 27 -1.917 2.763 -10.434 190 HB3 ASN 27 2HB ASN 27 -2.720 1.349 -11.101 191 HD21 ASN 27 1HD2 ASN 27 0.975 0.996 -11.402 192 HD22 ASN 27 2HD2 ASN 27 -0.118 1.322 -10.098 193 H ASN 28 H ASN 28 -3.856 4.635 -10.531 194 HA ASN 28 HA ASN 28 -6.437 3.432 -10.218 195 HB2 ASN 28 1HB ASN 28 -5.325 6.153 -9.500 196 HB3 ASN 28 2HB ASN 28 -6.991 5.705 -9.162 197 HD21 ASN 28 1HD2 ASN 28 -4.884 4.996 -6.191 198 HD22 ASN 28 2HD2 ASN 28 -5.213 6.391 -7.164 199 H GLY 29 H GLY 29 -5.247 6.062 -12.267 200 HA2 GLY 29 1HA GLY 29 -7.785 6.850 -13.336 201 HA3 GLY 29 2HA GLY 29 -6.225 7.099 -14.099 202 H ALA 30 H ALA 30 -5.378 4.407 -14.330 203 HA ALA 30 HA ALA 30 -6.726 3.556 -16.691 204 HB1 ALA 30 1HB ALA 30 -5.376 1.497 -16.466 205 HB2 ALA 30 2HB ALA 30 -4.395 2.959 -16.210 206 HB3 ALA 30 3HB ALA 30 -4.921 1.986 -14.818 207 H LEU 31 H LEU 31 -6.999 2.526 -13.304 208 HA LEU 31 HA LEU 31 -8.886 0.427 -13.778 209 HB2 LEU 31 1HB LEU 31 -8.348 2.172 -11.352 210 HB3 LEU 31 2HB LEU 31 -9.481 0.815 -11.343 211 HG LEU 31 HG LEU 31 -6.514 0.564 -11.950 212 HD11 LEU 31 1HD1 LEU 31 -6.348 -0.363 -9.682 213 HD12 LEU 31 2HD1 LEU 31 -6.887 1.332 -9.662 214 HD13 LEU 31 3HD1 LEU 31 -8.061 0.021 -9.400 215 HD21 LEU 31 1HD2 LEU 31 -6.970 -1.842 -11.613 216 HD22 LEU 31 2HD2 LEU 31 -8.695 -1.480 -11.357 217 HD23 LEU 31 3HD2 LEU 31 -7.949 -1.185 -12.947 218 H ALA 32 H ALA 32 -9.251 3.902 -13.121 219 HA ALA 32 HA ALA 32 -12.100 3.912 -13.018 220 HB1 ALA 32 1HB ALA 32 -11.896 6.327 -13.514 221 HB2 ALA 32 2HB ALA 32 -10.742 5.812 -12.261 222 HB3 ALA 32 3HB ALA 32 -10.182 6.089 -13.926 223 H TRP 33 H TRP 33 -9.819 4.217 -15.725 224 HA TRP 33 HA TRP 33 -11.803 4.599 -17.752 225 HB2 TRP 33 1HB TRP 33 -9.446 5.054 -18.191 226 HB3 TRP 33 2HB TRP 33 -9.017 3.379 -17.871 227 HD1 TRP 33 HD1 TRP 33 -10.768 5.570 -20.520 228 HE1 TRP 33 HE1 TRP 33 -10.823 4.285 -22.764 229 HE3 TRP 33 HE3 TRP 33 -8.968 1.054 -18.887 230 HZ2 TRP 33 HZ2 TRP 33 -10.178 1.697 -23.691 231 HZ3 TRP 33 HZ3 TRP 33 -8.713 -0.786 -20.503 232 HH2 TRP 33 HH2 TRP 33 -9.304 -0.475 -22.869 233 H ALA 34 H ALA 34 -10.357 1.693 -16.303 234 HA ALA 34 HA ALA 34 -11.452 -0.074 -18.310 235 HB1 ALA 34 1HB ALA 34 -10.656 -1.878 -16.814 236 HB2 ALA 34 2HB ALA 34 -9.407 -0.639 -17.076 237 HB3 ALA 34 3HB ALA 34 -10.321 -0.672 -15.551 238 H THR 35 H THR 35 -12.205 0.314 -14.822 239 HA THR 35 HA THR 35 -14.839 -0.971 -15.415 240 HB THR 35 HB THR 35 -14.776 -1.913 -13.128 241 HG1 THR 35 HG1 THR 35 -13.399 -0.288 -12.210 242 HG21 THR 35 1HG2 THR 35 -12.974 -3.555 -13.483 243 HG22 THR 35 2HG2 THR 35 -13.855 -3.241 -14.997 244 HG23 THR 35 3HG2 THR 35 -12.258 -2.506 -14.729 245 H GLY 36 H GLY 36 -13.136 1.662 -13.918 246 HA2 GLY 36 1HA GLY 36 -14.442 3.747 -13.597 247 HA3 GLY 36 2HA GLY 36 -15.758 2.767 -12.977 248 H GLY 37 H GLY 37 -14.157 5.004 -11.775 249 HA2 GLY 37 1HA GLY 37 -14.027 4.239 -9.094 250 HA3 GLY 37 2HA GLY 37 -12.438 3.860 -9.732 251 H HIS 38 H HIS 38 -11.805 5.521 -8.105 252 HA HIS 38 HA HIS 38 -12.147 8.298 -9.184 253 HB2 HIS 38 1HB HIS 38 -11.684 7.417 -6.311 254 HB3 HIS 38 2HB HIS 38 -11.759 9.083 -6.867 255 HD2 HIS 38 HD2 HIS 38 -14.124 6.285 -5.721 256 HE1 HIS 38 HE1 HIS 38 -16.547 9.420 -7.291 257 HE2 HIS 38 HE2 HIS 38 -16.534 7.233 -5.977 258 H GLN 39 H GLN 39 -10.409 8.726 -10.358 259 HA GLN 39 HA GLN 39 -7.874 7.510 -10.036 260 HB2 GLN 39 1HB GLN 39 -8.609 8.672 -12.103 261 HB3 GLN 39 2HB GLN 39 -8.541 10.215 -11.266 262 HG2 GLN 39 1HG GLN 39 -6.133 9.980 -10.961 263 HG3 GLN 39 2HG GLN 39 -6.184 8.382 -11.757 264 HE21 GLN 39 1HE2 GLN 39 -5.076 10.482 -14.453 265 HE22 GLN 39 2HE2 GLN 39 -4.491 9.640 -13.056 266 H GLY 40 H GLY 40 -6.482 7.633 -8.445 267 HA2 GLY 40 1HA GLY 40 -4.840 8.796 -7.186 268 HA3 GLY 40 2HA GLY 40 -5.713 10.297 -7.428 269 H ASN 41 H ASN 41 -7.867 7.847 -6.575 270 HA ASN 41 HA ASN 41 -7.648 8.504 -3.671 271 HB2 ASN 41 1HB ASN 41 -10.164 8.540 -5.369 272 HB3 ASN 41 2HB ASN 41 -10.154 8.595 -3.612 273 HD21 ASN 41 1HD2 ASN 41 -9.578 11.922 -5.778 274 HD22 ASN 41 2HD2 ASN 41 -9.984 10.386 -6.469 275 H HIS 42 H HIS 42 -6.636 6.200 -4.930 276 HA HIS 42 HA HIS 42 -8.199 4.271 -3.280 277 HB2 HIS 42 1HB HIS 42 -7.110 3.677 -6.057 278 HB3 HIS 42 2HB HIS 42 -7.775 2.484 -4.951 279 HD1 HIS 42 HD1 HIS 42 -10.395 2.993 -4.220 280 HD2 HIS 42 HD2 HIS 42 -9.070 4.859 -7.759 281 HE1 HIS 42 HE1 HIS 42 -12.410 3.547 -5.486 282 H LYS 43 H LYS 43 -7.017 2.750 -2.201 283 HA LYS 43 HA LYS 43 -4.430 3.651 -1.411 284 HB2 LYS 43 1HB LYS 43 -5.863 1.010 -0.936 285 HB3 LYS 43 2HB LYS 43 -4.336 1.440 -0.177 286 HG2 LYS 43 1HG LYS 43 -5.426 3.392 0.890 287 HG3 LYS 43 2HG LYS 43 -6.961 2.921 0.148 288 HD2 LYS 43 1HD LYS 43 -6.865 0.747 1.331 289 HD3 LYS 43 2HD LYS 43 -5.333 1.225 2.078 290 HE2 LYS 43 1HE LYS 43 -6.461 3.136 3.171 291 HE3 LYS 43 2HE LYS 43 -7.989 2.668 2.422 292 HZ1 LYS 43 1HZ LYS 43 -7.823 1.868 4.663 293 HZ2 LYS 43 2HZ LYS 43 -7.872 0.591 3.619 294 HZ3 LYS 43 3HZ LYS 43 -6.444 1.030 4.319 295 H CYS 44 H CYS 44 -2.418 3.156 -1.985 296 HA CYS 44 HA CYS 44 -1.985 0.868 -3.825 297 HB2 CYS 44 1HB CYS 44 -2.318 2.838 -5.278 298 HB3 CYS 44 2HB CYS 44 -1.075 3.716 -4.399 Start of MODEL 10 1 H1 LYS 1 1H LYS 1 -1.561 10.639 5.180 2 H2 LYS 1 2H LYS 1 -3.049 10.024 5.450 3 H3 LYS 1 3H LYS 1 -1.729 9.093 5.677 4 HA LYS 1 HA LYS 1 -2.665 10.170 3.139 5 HB2 LYS 1 1HB LYS 1 -0.332 8.306 3.735 6 HB3 LYS 1 2HB LYS 1 -0.869 8.802 2.136 7 HG2 LYS 1 1HG LYS 1 0.220 10.665 4.268 8 HG3 LYS 1 2HG LYS 1 1.126 10.031 2.886 9 HD2 LYS 1 1HD LYS 1 -0.572 11.100 1.364 10 HD3 LYS 1 2HD LYS 1 -1.315 11.840 2.791 11 HE2 LYS 1 1HE LYS 1 0.862 12.939 3.317 12 HE3 LYS 1 2HE LYS 1 1.544 12.253 1.839 13 HZ1 LYS 1 1HZ LYS 1 0.796 14.495 1.509 14 HZ2 LYS 1 2HZ LYS 1 -0.105 13.467 0.586 15 HZ3 LYS 1 3HZ LYS 1 -0.740 14.109 1.967 16 H TYR 2 H TYR 2 -3.351 8.532 1.628 17 HA TYR 2 HA TYR 2 -5.156 6.670 2.916 18 HB2 TYR 2 1HB TYR 2 -5.624 7.893 0.752 19 HB3 TYR 2 2HB TYR 2 -4.428 6.870 -0.032 20 HD1 TYR 2 HD1 TYR 2 -7.797 7.062 1.352 21 HD2 TYR 2 HD2 TYR 2 -4.830 4.460 -0.332 22 HE1 TYR 2 HE1 TYR 2 -9.531 5.349 0.941 23 HE2 TYR 2 HE2 TYR 2 -6.564 2.747 -0.743 24 HH TYR 2 HH TYR 2 -9.968 3.337 0.106 25 H TYR 3 H TYR 3 -2.149 6.345 1.044 26 HA TYR 3 HA TYR 3 -2.234 3.412 1.529 27 HB2 TYR 3 1HB TYR 3 -0.449 5.058 -0.310 28 HB3 TYR 3 2HB TYR 3 -0.425 3.306 -0.169 29 HD1 TYR 3 HD1 TYR 3 -2.164 6.200 -1.540 30 HD2 TYR 3 HD2 TYR 3 -2.311 1.947 -0.990 31 HE1 TYR 3 HE1 TYR 3 -3.909 6.035 -3.283 32 HE2 TYR 3 HE2 TYR 3 -4.056 1.782 -2.734 33 HH TYR 3 HH TYR 3 -5.559 4.617 -4.105 34 H GLY 4 H GLY 4 -0.582 6.318 2.450 35 HA2 GLY 4 1HA GLY 4 0.735 6.489 4.427 36 HA3 GLY 4 2HA GLY 4 0.991 4.754 4.411 37 H ASN 5 H ASN 5 1.401 5.904 1.293 38 HA ASN 5 HA ASN 5 4.362 6.014 1.679 39 HB2 ASN 5 1HB ASN 5 2.704 5.095 -0.689 40 HB3 ASN 5 2HB ASN 5 4.446 5.320 -0.743 41 HD21 ASN 5 1HD2 ASN 5 3.076 1.829 0.349 42 HD22 ASN 5 2HD2 ASN 5 2.285 3.006 -0.645 43 H GLY 6 H GLY 6 2.434 8.243 1.914 44 HA2 GLY 6 1HA GLY 6 2.723 10.532 1.413 45 HA3 GLY 6 2HA GLY 6 3.831 10.109 0.120 46 H VAL 7 H VAL 7 0.988 8.233 0.052 47 HA VAL 7 HA VAL 7 -0.106 9.975 -2.118 48 HB VAL 7 HB VAL 7 -0.198 6.935 -1.917 49 HG11 VAL 7 1HG1 VAL 7 -1.086 7.032 -4.194 50 HG12 VAL 7 2HG1 VAL 7 -2.150 7.854 -3.028 51 HG13 VAL 7 3HG1 VAL 7 -1.107 8.809 -4.109 52 HG21 VAL 7 1HG2 VAL 7 1.368 7.000 -3.831 53 HG22 VAL 7 2HG2 VAL 7 1.421 8.776 -3.726 54 HG23 VAL 7 3HG2 VAL 7 2.071 7.785 -2.399 55 H THR 8 H THR 8 -2.164 10.588 -1.989 56 HA THR 8 HA THR 8 -4.028 9.004 -0.310 57 HB THR 8 HB THR 8 -3.175 10.829 1.152 58 HG1 THR 8 HG1 THR 8 -5.838 11.437 0.363 59 HG21 THR 8 1HG2 THR 8 -3.738 13.164 0.609 60 HG22 THR 8 2HG2 THR 8 -2.650 12.470 -0.618 61 HG23 THR 8 3HG2 THR 8 -4.386 12.647 -0.965 62 H CYS 9 H CYS 9 -6.189 9.150 -0.872 63 HA CYS 9 HA CYS 9 -6.621 10.393 -3.557 64 HB2 CYS 9 1HB CYS 9 -7.676 7.783 -2.413 65 HB3 CYS 9 2HB CYS 9 -8.320 8.525 -3.870 66 H GLY 10 H GLY 10 -8.541 11.421 -3.979 67 HA2 GLY 10 1HA GLY 10 -10.246 12.002 -1.600 68 HA3 GLY 10 2HA GLY 10 -10.139 12.989 -3.046 69 H LYS 11 H LYS 11 -12.069 12.979 -4.014 70 HA LYS 11 HA LYS 11 -13.716 10.518 -3.926 71 HB2 LYS 11 1HB LYS 11 -14.721 12.714 -3.279 72 HB3 LYS 11 2HB LYS 11 -14.423 13.313 -4.905 73 HG2 LYS 11 1HG LYS 11 -15.958 11.677 -5.844 74 HG3 LYS 11 2HG LYS 11 -16.185 10.933 -4.254 75 HD2 LYS 11 1HD LYS 11 -17.122 13.069 -3.402 76 HD3 LYS 11 2HD LYS 11 -16.919 13.788 -5.005 77 HE2 LYS 11 1HE LYS 11 -18.437 12.071 -5.956 78 HE3 LYS 11 2HE LYS 11 -18.657 11.382 -4.347 79 HZ1 LYS 11 1HZ LYS 11 -20.435 12.863 -4.923 80 HZ2 LYS 11 2HZ LYS 11 -19.594 13.475 -3.643 81 HZ3 LYS 11 3HZ LYS 11 -19.390 14.118 -5.148 82 H HIS 12 H HIS 12 -12.473 12.870 -6.318 83 HA HIS 12 HA HIS 12 -13.221 10.907 -8.456 84 HB2 HIS 12 1HB HIS 12 -13.096 13.942 -8.573 85 HB3 HIS 12 2HB HIS 12 -13.381 12.895 -9.956 86 HD1 HIS 12 HD1 HIS 12 -15.594 11.237 -9.620 87 HD2 HIS 12 HD2 HIS 12 -15.493 14.723 -7.254 88 HE1 HIS 12 HE1 HIS 12 -17.906 11.667 -8.954 89 H SER 13 H SER 13 -10.641 12.132 -6.792 90 HA SER 13 HA SER 13 -8.760 11.404 -8.916 91 HB2 SER 13 1HB SER 13 -7.631 13.529 -9.033 92 HB3 SER 13 2HB SER 13 -9.325 13.777 -9.428 93 HG SER 13 HG SER 13 -7.844 14.654 -7.322 94 H CYS 14 H CYS 14 -6.552 11.316 -8.188 95 HA CYS 14 HA CYS 14 -6.326 11.263 -5.208 96 HB2 CYS 14 1HB CYS 14 -4.770 9.677 -7.289 97 HB3 CYS 14 2HB CYS 14 -4.461 9.644 -5.558 98 H SER 15 H SER 15 -4.063 11.631 -4.408 99 HA SER 15 HA SER 15 -2.530 13.532 -6.080 100 HB2 SER 15 1HB SER 15 -4.178 14.933 -4.921 101 HB3 SER 15 2HB SER 15 -3.713 14.243 -3.376 102 HG SER 15 HG SER 15 -1.779 15.174 -3.508 103 H VAL 16 H VAL 16 -0.411 13.927 -5.354 104 HA VAL 16 HA VAL 16 0.527 12.165 -3.147 105 HB VAL 16 HB VAL 16 0.786 10.942 -5.317 106 HG11 VAL 16 1HG1 VAL 16 2.411 11.743 -6.963 107 HG12 VAL 16 2HG1 VAL 16 1.031 12.854 -6.793 108 HG13 VAL 16 3HG1 VAL 16 2.596 13.254 -6.043 109 HG21 VAL 16 1HG2 VAL 16 3.184 10.412 -5.017 110 HG22 VAL 16 2HG2 VAL 16 3.385 11.882 -4.035 111 HG23 VAL 16 3HG2 VAL 16 2.355 10.554 -3.448 112 H ASP 17 H ASP 17 2.378 12.837 -2.098 113 HA ASP 17 HA ASP 17 2.918 15.612 -2.013 114 HB2 ASP 17 1HB ASP 17 4.565 13.221 -1.109 115 HB3 ASP 17 2HB ASP 17 5.040 14.884 -0.791 116 H TRP 18 H TRP 18 4.426 16.936 -2.889 117 HA TRP 18 HA TRP 18 5.265 16.323 -5.539 118 HB2 TRP 18 1HB TRP 18 6.117 18.525 -3.622 119 HB3 TRP 18 2HB TRP 18 6.629 18.452 -5.302 120 HD1 TRP 18 HD1 TRP 18 3.818 19.635 -3.131 121 HE1 TRP 18 HE1 TRP 18 1.903 20.598 -4.576 122 HE3 TRP 18 HE3 TRP 18 5.391 17.986 -7.726 123 HZ2 TRP 18 HZ2 TRP 18 1.180 20.641 -7.304 124 HZ3 TRP 18 HZ3 TRP 18 4.040 18.520 -9.714 125 HH2 TRP 18 HH2 TRP 18 1.968 19.830 -9.514 126 H GLY 19 H GLY 19 7.046 15.474 -6.391 127 HA2 GLY 19 1HA GLY 19 9.467 15.105 -6.347 128 HA3 GLY 19 2HA GLY 19 9.396 15.021 -4.597 129 H LYS 20 H LYS 20 6.727 13.433 -5.135 130 HA LYS 20 HA LYS 20 8.101 10.802 -5.352 131 HB2 LYS 20 1HB LYS 20 5.360 11.555 -4.260 132 HB3 LYS 20 2HB LYS 20 5.967 9.908 -4.370 133 HG2 LYS 20 1HG LYS 20 7.838 10.515 -2.849 134 HG3 LYS 20 2HG LYS 20 7.158 12.142 -2.703 135 HD2 LYS 20 1HD LYS 20 5.049 11.164 -1.818 136 HD3 LYS 20 2HD LYS 20 5.770 9.551 -1.925 137 HE2 LYS 20 1HE LYS 20 6.877 11.844 -0.263 138 HE3 LYS 20 2HE LYS 20 5.894 10.520 0.367 139 HZ1 LYS 20 1HZ LYS 20 8.222 10.121 0.689 140 HZ2 LYS 20 2HZ LYS 20 7.603 8.991 -0.341 141 HZ3 LYS 20 3HZ LYS 20 8.522 10.229 -0.929 142 H ALA 21 H ALA 21 6.865 9.032 -6.399 143 HA ALA 21 HA ALA 21 6.334 9.903 -9.117 144 HB1 ALA 21 1HB ALA 21 6.094 7.486 -9.587 145 HB2 ALA 21 2HB ALA 21 7.580 7.836 -8.672 146 HB3 ALA 21 3HB ALA 21 6.164 7.149 -7.842 147 H THR 22 H THR 22 4.472 9.447 -10.370 148 HA THR 22 HA THR 22 1.980 9.460 -8.729 149 HB THR 22 HB THR 22 0.891 10.470 -10.731 150 HG1 THR 22 HG1 THR 22 2.309 11.165 -12.432 151 HG21 THR 22 1HG2 THR 22 1.994 12.669 -10.592 152 HG22 THR 22 2HG2 THR 22 1.846 11.929 -8.981 153 HG23 THR 22 3HG2 THR 22 3.412 11.915 -9.827 154 H THR 23 H THR 23 3.687 7.139 -9.767 155 HA THR 23 HA THR 23 2.399 5.891 -11.953 156 HB THR 23 HB THR 23 3.835 4.609 -9.588 157 HG1 THR 23 HG1 THR 23 5.337 4.510 -11.678 158 HG21 THR 23 1HG2 THR 23 4.140 2.688 -11.099 159 HG22 THR 23 2HG2 THR 23 2.413 2.994 -10.800 160 HG23 THR 23 3HG2 THR 23 3.153 3.498 -12.337 161 H CYS 24 H CYS 24 1.800 5.537 -8.451 162 HA CYS 24 HA CYS 24 -0.288 3.622 -8.678 163 HB2 CYS 24 1HB CYS 24 0.834 4.168 -6.544 164 HB3 CYS 24 2HB CYS 24 0.129 5.777 -6.569 165 H ILE 25 H ILE 25 -0.370 7.189 -8.578 166 HA ILE 25 HA ILE 25 -3.181 7.497 -8.666 167 HB ILE 25 HB ILE 25 -0.943 9.254 -9.742 168 HG12 ILE 25 1HG1 ILE 25 -2.692 9.596 -7.300 169 HG13 ILE 25 2HG1 ILE 25 -1.117 8.818 -7.267 170 HG21 ILE 25 1HG2 ILE 25 -2.625 11.046 -9.882 171 HG22 ILE 25 2HG2 ILE 25 -3.019 9.710 -10.988 172 HG23 ILE 25 3HG2 ILE 25 -3.903 9.884 -9.454 173 HD11 ILE 25 1HD1 ILE 25 -0.959 11.143 -6.577 174 HD12 ILE 25 2HD1 ILE 25 -0.066 10.878 -8.094 175 HD13 ILE 25 3HD1 ILE 25 -1.660 11.669 -8.125 176 H ILE 26 H ILE 26 -0.810 7.205 -11.313 177 HA ILE 26 HA ILE 26 -2.681 7.486 -13.443 178 HB ILE 26 HB ILE 26 0.002 6.062 -13.277 179 HG12 ILE 26 1HG1 ILE 26 -0.746 8.642 -14.661 180 HG13 ILE 26 2HG1 ILE 26 -0.138 8.571 -13.015 181 HG21 ILE 26 1HG2 ILE 26 -0.055 5.986 -15.737 182 HG22 ILE 26 2HG2 ILE 26 -1.371 5.015 -15.037 183 HG23 ILE 26 3HG2 ILE 26 -1.717 6.620 -15.722 184 HD11 ILE 26 1HD1 ILE 26 1.644 9.084 -14.587 185 HD12 ILE 26 2HD1 ILE 26 1.929 7.506 -13.810 186 HD13 ILE 26 3HD1 ILE 26 1.313 7.580 -15.478 187 H ASN 27 H ASN 27 -1.489 4.612 -11.705 188 HA ASN 27 HA ASN 27 -2.864 2.689 -13.296 189 HB2 ASN 27 1HB ASN 27 -1.890 2.655 -10.429 190 HB3 ASN 27 2HB ASN 27 -2.671 1.267 -11.173 191 HD21 ASN 27 1HD2 ASN 27 1.023 0.993 -11.519 192 HD22 ASN 27 2HD2 ASN 27 -0.068 1.215 -10.193 193 H ASN 28 H ASN 28 -3.860 4.472 -10.389 194 HA ASN 28 HA ASN 28 -6.390 3.159 -10.108 195 HB2 ASN 28 1HB ASN 28 -5.348 5.856 -9.213 196 HB3 ASN 28 2HB ASN 28 -6.992 5.330 -8.874 197 HD21 ASN 28 1HD2 ASN 28 -4.795 4.473 -6.010 198 HD22 ASN 28 2HD2 ASN 28 -5.189 5.924 -6.869 199 H GLY 29 H GLY 29 -5.370 6.028 -11.929 200 HA2 GLY 29 1HA GLY 29 -7.941 6.798 -12.890 201 HA3 GLY 29 2HA GLY 29 -6.413 7.138 -13.679 202 H ALA 30 H ALA 30 -5.469 4.583 -14.230 203 HA ALA 30 HA ALA 30 -6.887 3.931 -16.606 204 HB1 ALA 30 1HB ALA 30 -5.406 1.952 -16.700 205 HB2 ALA 30 2HB ALA 30 -4.503 3.434 -16.305 206 HB3 ALA 30 3HB ALA 30 -4.898 2.263 -15.024 207 H LEU 31 H LEU 31 -6.892 2.436 -13.380 208 HA LEU 31 HA LEU 31 -8.656 0.286 -14.064 209 HB2 LEU 31 1HB LEU 31 -8.057 1.678 -11.434 210 HB3 LEU 31 2HB LEU 31 -9.103 0.261 -11.563 211 HG LEU 31 HG LEU 31 -6.181 0.308 -12.392 212 HD11 LEU 31 1HD1 LEU 31 -5.789 -0.928 -10.308 213 HD12 LEU 31 2HD1 LEU 31 -6.423 0.705 -9.995 214 HD13 LEU 31 3HD1 LEU 31 -7.496 -0.708 -9.857 215 HD21 LEU 31 1HD2 LEU 31 -6.470 -2.148 -12.394 216 HD22 LEU 31 2HD2 LEU 31 -8.189 -1.946 -11.972 217 HD23 LEU 31 3HD2 LEU 31 -7.585 -1.371 -13.545 218 H ALA 32 H ALA 32 -9.210 3.587 -12.875 219 HA ALA 32 HA ALA 32 -12.035 3.366 -12.581 220 HB1 ALA 32 1HB ALA 32 -12.033 5.833 -12.754 221 HB2 ALA 32 2HB ALA 32 -10.752 5.248 -11.667 222 HB3 ALA 32 3HB ALA 32 -10.346 5.785 -13.313 223 H TRP 33 H TRP 33 -9.999 4.181 -15.372 224 HA TRP 33 HA TRP 33 -12.190 4.782 -17.132 225 HB2 TRP 33 1HB TRP 33 -9.349 3.865 -17.729 226 HB3 TRP 33 2HB TRP 33 -10.484 4.442 -18.940 227 HD1 TRP 33 HD1 TRP 33 -11.571 6.850 -16.833 228 HE1 TRP 33 HE1 TRP 33 -10.117 8.982 -16.680 229 HE3 TRP 33 HE3 TRP 33 -7.181 4.943 -18.677 230 HZ2 TRP 33 HZ2 TRP 33 -7.459 9.729 -17.266 231 HZ3 TRP 33 HZ3 TRP 33 -5.219 6.421 -18.858 232 HH2 TRP 33 HH2 TRP 33 -5.348 8.776 -18.162 233 H ALA 34 H ALA 34 -10.408 1.819 -16.346 234 HA ALA 34 HA ALA 34 -11.585 0.246 -18.447 235 HB1 ALA 34 1HB ALA 34 -10.694 -1.685 -17.185 236 HB2 ALA 34 2HB ALA 34 -9.479 -0.397 -17.362 237 HB3 ALA 34 3HB ALA 34 -10.329 -0.613 -15.814 238 H THR 35 H THR 35 -12.448 0.860 -15.066 239 HA THR 35 HA THR 35 -14.667 -1.090 -15.272 240 HB THR 35 HB THR 35 -14.947 -0.714 -12.842 241 HG1 THR 35 HG1 THR 35 -12.655 0.967 -12.964 242 HG21 THR 35 1HG2 THR 35 -12.781 -1.628 -12.106 243 HG22 THR 35 2HG2 THR 35 -13.317 -2.401 -13.616 244 HG23 THR 35 3HG2 THR 35 -12.049 -1.154 -13.656 245 H GLY 36 H GLY 36 -14.072 2.277 -15.525 246 HA2 GLY 36 1HA GLY 36 -15.610 3.935 -16.174 247 HA3 GLY 36 2HA GLY 36 -16.928 2.803 -15.937 248 H GLY 37 H GLY 37 -14.465 3.371 -13.484 249 HA2 GLY 37 1HA GLY 37 -16.595 4.439 -11.689 250 HA3 GLY 37 2HA GLY 37 -15.117 3.652 -11.167 251 H HIS 38 H HIS 38 -14.273 5.240 -9.886 252 HA HIS 38 HA HIS 38 -13.421 7.739 -11.290 253 HB2 HIS 38 1HB HIS 38 -14.612 7.583 -8.495 254 HB3 HIS 38 2HB HIS 38 -13.864 9.010 -9.200 255 HD2 HIS 38 HD2 HIS 38 -17.215 7.021 -9.397 256 HE1 HIS 38 HE1 HIS 38 -17.564 10.498 -11.837 257 HE2 HIS 38 HE2 HIS 38 -18.805 8.523 -10.808 258 H GLN 39 H GLN 39 -11.476 8.600 -10.686 259 HA GLN 39 HA GLN 39 -9.532 6.761 -9.660 260 HB2 GLN 39 1HB GLN 39 -9.014 8.621 -11.244 261 HB3 GLN 39 2HB GLN 39 -9.335 9.784 -9.967 262 HG2 GLN 39 1HG GLN 39 -7.483 8.879 -8.647 263 HG3 GLN 39 2HG GLN 39 -7.161 7.680 -9.932 264 HE21 GLN 39 1HE2 GLN 39 -5.567 9.927 -12.125 265 HE22 GLN 39 2HE2 GLN 39 -6.385 8.407 -11.979 266 H GLY 40 H GLY 40 -9.247 6.126 -7.659 267 HA2 GLY 40 1HA GLY 40 -8.626 6.973 -5.351 268 HA3 GLY 40 2HA GLY 40 -10.041 8.003 -5.458 269 H ASN 41 H ASN 41 -11.214 5.517 -7.046 270 HA ASN 41 HA ASN 41 -12.138 4.077 -4.618 271 HB2 ASN 41 1HB ASN 41 -13.137 4.124 -7.481 272 HB3 ASN 41 2HB ASN 41 -13.760 3.022 -6.260 273 HD21 ASN 41 1HD2 ASN 41 -15.677 6.308 -6.562 274 HD22 ASN 41 2HD2 ASN 41 -14.982 5.286 -7.775 275 H HIS 42 H HIS 42 -9.461 3.840 -6.124 276 HA HIS 42 HA HIS 42 -9.526 0.856 -6.307 277 HB2 HIS 42 1HB HIS 42 -8.080 2.683 -8.260 278 HB3 HIS 42 2HB HIS 42 -8.056 0.926 -8.263 279 HD1 HIS 42 HD1 HIS 42 -10.460 -0.257 -8.736 280 HD2 HIS 42 HD2 HIS 42 -10.261 3.833 -9.729 281 HE1 HIS 42 HE1 HIS 42 -12.296 0.148 -10.296 282 H LYS 43 H LYS 43 -7.565 -0.203 -5.887 283 HA LYS 43 HA LYS 43 -5.648 1.494 -4.343 284 HB2 LYS 43 1HB LYS 43 -6.482 -1.400 -3.896 285 HB3 LYS 43 2HB LYS 43 -5.171 -0.604 -3.035 286 HG2 LYS 43 1HG LYS 43 -6.791 1.048 -2.130 287 HG3 LYS 43 2HG LYS 43 -8.097 0.186 -2.956 288 HD2 LYS 43 1HD LYS 43 -7.551 -1.865 -1.680 289 HD3 LYS 43 2HD LYS 43 -6.249 -0.999 -0.852 290 HE2 LYS 43 1HE LYS 43 -7.891 0.584 0.091 291 HE3 LYS 43 2HE LYS 43 -9.197 -0.256 -0.750 292 HZ1 LYS 43 1HZ LYS 43 -9.019 -0.956 1.523 293 HZ2 LYS 43 2HZ LYS 43 -8.674 -2.222 0.523 294 HZ3 LYS 43 3HZ LYS 43 -7.456 -1.436 1.310 295 H CYS 44 H CYS 44 -3.431 0.769 -4.268 296 HA CYS 44 HA CYS 44 -2.658 -0.469 -6.871 297 HB2 CYS 44 1HB CYS 44 -1.098 1.412 -5.056 298 HB3 CYS 44 2HB CYS 44 -0.482 0.705 -6.543
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