NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
457783 | 2w9u | 16150 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ALA 1 H1 ALA 1 -21.509 -5.678 1.009 2 H2 ALA 1 H3 ALA 1 -22.575 -4.584 1.786 3 H3 ALA 1 H2 ALA 1 -21.386 -3.995 0.698 4 HA ALA 1 HA ALA 1 -20.588 -3.539 2.790 5 HB3 ALA 1 HB1 ALA 1 -20.446 -5.243 4.553 6 HB2 ALA 1 HB2 ALA 1 -21.274 -6.389 3.498 7 HB1 ALA 1 HB3 ALA 1 -22.111 -4.940 4.056 No H/Q in entry = 7 In of MODEL 1 1 H MET 2 H MET 2 -18.510 -3.250 2.369 2 HA MET 2 HA MET 2 -16.814 -5.587 1.895 3 HB2 MET 2 HB2 MET 2 -17.217 -3.280 0.042 4 HB3 MET 2 HB3 MET 2 -15.612 -3.989 0.163 5 HG2 MET 2 HG2 MET 2 -16.255 -5.960 -0.792 6 HG3 MET 2 HG3 MET 2 -17.929 -5.799 -0.262 7 HE2 MET 2 HE1 MET 2 -19.166 -2.904 -2.355 8 HE1 MET 2 HE2 MET 2 -19.273 -3.857 -0.875 9 HE3 MET 2 HE3 MET 2 -19.906 -4.505 -2.388 No H/Q in entry = 9 In of MODEL 1 1 H ASP 3 H ASP 3 -15.834 -5.376 3.876 2 HA ASP 3 HA ASP 3 -14.552 -2.818 4.511 3 HB2 ASP 3 HB2 ASP 3 -16.023 -4.252 6.155 4 HB3 ASP 3 HB3 ASP 3 -14.532 -5.166 6.370 No H/Q in entry = 4 In of MODEL 1 1 H CYS 4 H CYS 4 -13.531 -4.545 2.422 2 HA CYS 4 HA CYS 4 -11.124 -5.730 3.552 3 HB2 CYS 4 HB2 CYS 4 -12.456 -5.781 0.877 4 HB3 CYS 4 HB3 CYS 4 -10.735 -6.136 0.971 No H/Q in entry = 4 In of MODEL 1 1 H THR 5 H THR 5 -12.136 -2.875 1.850 2 HA THR 5 HA THR 5 -11.046 -0.963 1.273 3 HB THR 5 HB THR 5 -8.548 -1.709 2.691 4 HG1 THR 5 HG1 THR 5 -9.710 -2.507 4.269 5 HG21 THR 5 HG21 THR 5 -9.078 0.598 1.846 6 HG23 THR 5 HG22 THR 5 -8.625 0.483 3.547 7 HG22 THR 5 HG23 THR 5 -10.319 0.678 3.096 No H/Q in entry = 7 In of MODEL 1 1 H THR 6 H THR 6 -11.034 -2.280 -0.825 2 HA THR 6 HA THR 6 -8.735 -3.534 -1.788 3 HB THR 6 HB THR 6 -9.774 -2.529 -4.065 4 HG1 THR 6 HG1 THR 6 -12.019 -2.303 -3.747 5 HG23 THR 6 HG21 THR 6 -10.388 -4.627 -4.371 6 HG22 THR 6 HG22 THR 6 -11.633 -4.496 -3.127 7 HG21 THR 6 HG23 THR 6 -9.985 -4.943 -2.683 No H/Q in entry = 7 In of MODEL 1 1 H GLY 7 H GLY 7 -6.986 -2.845 -3.000 2 HA3 GLY 7 HA2 GLY 7 -6.429 -0.461 -4.163 3 HA2 GLY 7 HA3 GLY 7 -6.118 -0.145 -2.462 No H/Q in entry = 3 In of MODEL 1 1 HA PRO 8 HA PRO 8 -2.367 -2.115 -4.541 2 HB2 PRO 8 HB2 PRO 8 -0.653 -0.029 -4.301 3 HB3 PRO 8 HB3 PRO 8 -1.711 -0.241 -5.699 4 HG2 PRO 8 HG2 PRO 8 -2.060 1.529 -3.315 5 HG3 PRO 8 HG3 PRO 8 -2.369 1.880 -5.024 6 HD2 PRO 8 HD2 PRO 8 -4.340 1.239 -3.264 7 HD3 PRO 8 HD3 PRO 8 -4.424 0.847 -4.993 No H/Q in entry = 7 In of MODEL 1 1 H CYS 9 H CYS 9 -2.843 -0.157 -1.661 2 HA CYS 9 HA CYS 9 -0.538 -1.222 -0.294 3 HB2 CYS 9 HB2 CYS 9 -2.380 0.923 0.119 4 HB3 CYS 9 HB3 CYS 9 -2.384 -0.091 1.557 No H/Q in entry = 4 In of MODEL 1 1 H CYS 10 H CYS 10 -3.715 -2.258 -0.890 2 HA CYS 10 HA CYS 10 -3.793 -4.009 1.452 3 HB2 CYS 10 HB2 CYS 10 -5.762 -2.612 0.073 4 HB3 CYS 10 HB3 CYS 10 -5.994 -4.275 -0.444 No H/Q in entry = 4 In of MODEL 1 1 H ARG 11 H ARG 11 -2.843 -5.934 1.260 2 HA ARG 11 HA ARG 11 -1.912 -7.085 -1.085 3 HB2 ARG 11 HB2 ARG 11 -1.516 -7.652 1.471 4 HB3 ARG 11 HB3 ARG 11 -2.743 -8.870 1.153 5 HG2 ARG 11 HG2 ARG 11 -1.404 -10.001 -0.372 6 HG3 ARG 11 HG3 ARG 11 -0.345 -8.611 -0.618 7 HD2 ARG 11 HD2 ARG 11 0.901 -9.070 1.211 8 HD3 ARG 11 HD3 ARG 11 -0.481 -9.657 2.135 9 HE ARG 11 HE ARG 11 -0.005 -11.783 1.432 10 HH11 ARG 11 HH11 ARG 11 1.740 -9.517 -0.567 11 HH12 ARG 11 HH12 ARG 11 2.666 -10.743 -1.366 12 HH21 ARG 11 HH21 ARG 11 1.211 -13.397 0.383 13 HH22 ARG 11 HH22 ARG 11 2.366 -12.946 -0.827 No H/Q in entry = 13 In of MODEL 1 1 H GLN 12 H GLN 12 -5.078 -7.091 0.247 2 HA GLN 12 HA GLN 12 -6.449 -7.876 -1.972 3 HB2 GLN 12 HB2 GLN 12 -5.237 -10.171 -0.603 4 HB3 GLN 12 HB3 GLN 12 -6.975 -10.329 -0.820 5 HG2 GLN 12 HG2 GLN 12 -6.824 -10.488 -3.074 6 HG3 GLN 12 HG3 GLN 12 -5.400 -9.452 -3.164 7 HE21 GLN 12 HE21 GLN 12 -3.539 -10.582 -1.724 8 HE22 GLN 12 HE22 GLN 12 -3.191 -12.194 -2.241 No H/Q in entry = 8 In of MODEL 1 1 H CYS 13 H CYS 13 -6.147 -8.056 1.486 2 HA CYS 13 HA CYS 13 -8.543 -6.702 1.997 3 HB2 CYS 13 HB2 CYS 13 -9.516 -8.892 1.252 4 HB3 CYS 13 HB3 CYS 13 -8.721 -9.654 2.626 No H/Q in entry = 4 In of MODEL 1 1 H LYS 14 H LYS 14 -5.788 -6.719 2.810 2 HA LYS 14 HA LYS 14 -6.185 -6.563 5.661 3 HB2 LYS 14 HB2 LYS 14 -5.383 -8.983 4.889 4 HB3 LYS 14 HB3 LYS 14 -3.814 -8.189 4.881 5 HG2 LYS 14 HG2 LYS 14 -5.678 -8.212 7.243 6 HG3 LYS 14 HG3 LYS 14 -4.364 -9.364 7.000 7 HD2 LYS 14 HD2 LYS 14 -2.745 -7.545 7.009 8 HD3 LYS 14 HD3 LYS 14 -4.048 -6.369 7.190 9 HE2 LYS 14 HE2 LYS 14 -4.656 -7.724 9.306 10 HE3 LYS 14 HE3 LYS 14 -3.024 -8.375 9.164 11 HZ3 LYS 14 HZ1 LYS 14 -2.094 -6.244 9.429 12 HZ2 LYS 14 HZ2 LYS 14 -3.286 -6.365 10.623 13 HZ1 LYS 14 HZ3 LYS 14 -3.583 -5.467 9.221 No H/Q in entry = 13 In of MODEL 1 1 H LEU 15 H LEU 15 -5.358 -4.657 6.157 2 HA LEU 15 HA LEU 15 -3.824 -3.016 4.607 3 HB2 LEU 15 HB2 LEU 15 -4.981 -2.703 6.957 4 HB3 LEU 15 HB3 LEU 15 -3.354 -2.981 7.550 5 HG LEU 15 HG LEU 15 -4.203 -0.785 5.662 6 HD11 LEU 15 HD11 LEU 15 -4.211 -0.991 8.513 7 HD13 LEU 15 HD12 LEU 15 -4.692 0.364 7.492 8 HD12 LEU 15 HD13 LEU 15 -3.015 0.205 8.014 9 HD22 LEU 15 HD21 LEU 15 -2.038 -1.137 5.001 10 HD21 LEU 15 HD22 LEU 15 -1.542 -1.760 6.575 11 HD23 LEU 15 HD23 LEU 15 -1.783 -0.027 6.348 No H/Q in entry = 11 In of MODEL 1 1 H LYS 16 H LYS 16 -1.972 -3.529 3.636 2 HA LYS 16 HA LYS 16 -0.116 -5.415 4.409 3 HB2 LYS 16 HB2 LYS 16 0.107 -2.943 2.717 4 HB3 LYS 16 HB3 LYS 16 1.517 -3.948 3.023 5 HG2 LYS 16 HG2 LYS 16 0.427 -5.853 2.015 6 HG3 LYS 16 HG3 LYS 16 -1.055 -4.920 1.795 7 HD2 LYS 16 HD2 LYS 16 -0.186 -3.693 0.063 8 HD3 LYS 16 HD3 LYS 16 1.474 -3.859 0.637 9 HE2 LYS 16 HE2 LYS 16 0.125 -6.350 -0.193 10 HE3 LYS 16 HE3 LYS 16 0.484 -5.196 -1.478 11 HZ1 LYS 16 HZ1 LYS 16 2.504 -6.141 0.477 12 HZ3 LYS 16 HZ2 LYS 16 2.778 -5.258 -0.939 13 HZ2 LYS 16 HZ3 LYS 16 2.260 -6.865 -1.033 No H/Q in entry = 13 In of MODEL 1 1 HA PRO 17 HA PRO 17 2.082 -3.770 7.863 2 HB2 PRO 17 HB2 PRO 17 4.593 -4.741 7.369 3 HB3 PRO 17 HB3 PRO 17 3.271 -5.718 8.017 4 HG2 PRO 17 HG2 PRO 17 4.274 -5.509 5.206 5 HG3 PRO 17 HG3 PRO 17 3.775 -6.949 6.113 6 HD2 PRO 17 HD2 PRO 17 2.165 -5.780 4.300 7 HD3 PRO 17 HD3 PRO 17 1.524 -6.539 5.772 No H/Q in entry = 7 In of MODEL 1 1 H ALA 18 H ALA 18 2.893 -1.812 8.274 2 HA ALA 18 HA ALA 18 3.579 0.051 6.362 3 HB3 ALA 18 HB1 ALA 18 3.092 0.268 8.932 4 HB2 ALA 18 HB2 ALA 18 4.046 1.487 8.087 5 HB1 ALA 18 HB3 ALA 18 4.851 0.247 9.048 No H/Q in entry = 5 In of MODEL 1 1 H GLY 19 H GLY 19 5.600 1.035 5.784 2 HA3 GLY 19 HA2 GLY 19 7.805 1.018 5.138 3 HA2 GLY 19 HA3 GLY 19 8.111 -0.082 6.475 No H/Q in entry = 3 In of MODEL 1 1 H THR 20 H THR 20 5.753 -0.922 4.076 2 HA THR 20 HA THR 20 7.665 -2.816 2.875 3 HB THR 20 HB THR 20 4.749 -3.318 3.502 4 HG1 THR 20 HG1 THR 20 7.119 -4.348 4.667 5 HG22 THR 20 HG21 THR 20 6.560 -5.535 2.806 6 HG21 THR 20 HG22 THR 20 6.029 -4.496 1.483 7 HG23 THR 20 HG23 THR 20 4.839 -5.324 2.487 No H/Q in entry = 7 In of MODEL 1 1 H THR 21 H THR 21 7.853 -2.658 0.738 2 HA THR 21 HA THR 21 6.545 -0.723 -0.782 3 HB THR 21 HB THR 21 7.414 -2.914 -2.449 4 HG1 THR 21 HG1 THR 21 9.283 -3.422 -1.588 5 HG21 THR 21 HG21 THR 21 7.919 -0.080 -2.123 6 HG23 THR 21 HG22 THR 21 7.942 -1.080 -3.576 7 HG22 THR 21 HG23 THR 21 9.369 -0.990 -2.544 No H/Q in entry = 7 In of MODEL 1 1 H CYS 22 H CYS 22 4.459 -0.636 -1.238 2 HA CYS 22 HA CYS 22 2.959 -3.123 -1.617 3 HB2 CYS 22 HB2 CYS 22 0.954 -1.657 -1.424 4 HB3 CYS 22 HB3 CYS 22 1.991 -1.611 -0.002 No H/Q in entry = 4 In of MODEL 1 1 H TRP 23 H TRP 23 3.645 -0.039 -3.202 2 HA TRP 23 HA TRP 23 2.227 -0.881 -5.595 3 HB2 TRP 23 HB2 TRP 23 2.443 1.544 -4.459 4 HB3 TRP 23 HB3 TRP 23 3.793 1.635 -5.584 5 HD1 TRP 23 HD1 TRP 23 1.574 -0.424 -7.440 6 HE1 TRP 23 HE1 TRP 23 0.047 0.928 -9.010 7 HE3 TRP 23 HE3 TRP 23 2.178 4.206 -5.370 8 HZ2 TRP 23 HZ2 TRP 23 -0.794 3.601 -9.324 9 HZ3 TRP 23 HZ3 TRP 23 0.979 6.111 -6.366 10 HH2 TRP 23 HH2 TRP 23 -0.474 5.812 -8.305 No H/Q in entry = 10 In of MODEL 1 1 H LYS 24 H LYS 24 5.397 0.646 -5.144 2 HA LYS 24 HA LYS 24 7.399 0.343 -6.181 3 HB2 LYS 24 HB2 LYS 24 6.966 -1.953 -5.078 4 HB3 LYS 24 HB3 LYS 24 6.600 -2.507 -6.706 5 HG2 LYS 24 HG2 LYS 24 8.812 -1.959 -7.453 6 HG3 LYS 24 HG3 LYS 24 9.193 -1.207 -5.903 7 HD2 LYS 24 HD2 LYS 24 9.511 -3.197 -4.863 8 HD3 LYS 24 HD3 LYS 24 8.266 -4.012 -5.812 9 HE2 LYS 24 HE2 LYS 24 9.708 -4.430 -7.580 10 HE3 LYS 24 HE3 LYS 24 10.822 -3.149 -7.104 11 HZ1 LYS 24 HZ1 LYS 24 10.481 -5.322 -5.203 12 HZ3 LYS 24 HZ2 LYS 24 11.881 -4.487 -5.655 13 HZ2 LYS 24 HZ3 LYS 24 11.276 -5.719 -6.643 No H/Q in entry = 13 In of MODEL 1 1 H THR 25 H THR 25 5.034 1.094 -7.760 2 HA THR 25 HA THR 25 4.963 -0.171 -10.252 3 HB THR 25 HB THR 25 4.555 2.767 -10.198 4 HG1 THR 25 HG1 THR 25 3.005 2.750 -8.744 5 HG22 THR 25 HG21 THR 25 2.767 0.497 -11.032 6 HG21 THR 25 HG22 THR 25 3.805 1.440 -12.102 7 HG23 THR 25 HG23 THR 25 2.457 2.217 -11.272 No H/Q in entry = 7 In of MODEL 1 1 H SER 26 H SER 26 6.169 -0.036 -12.064 2 HA SER 26 HA SER 26 8.822 0.732 -11.995 3 HB2 SER 26 HB2 SER 26 8.707 0.648 -14.511 4 HB3 SER 26 HB3 SER 26 8.060 -0.779 -13.701 5 HG SER 26 HG SER 26 6.620 -0.141 -15.288 No H/Q in entry = 5 In of MODEL 1 1 H VAL 27 H VAL 27 5.996 2.607 -12.880 2 HA VAL 27 HA VAL 27 7.593 4.870 -13.746 3 HB VAL 27 HB VAL 27 5.488 4.362 -14.909 4 HG12 VAL 27 HG11 VAL 27 3.785 5.413 -12.757 5 HG11 VAL 27 HG12 VAL 27 4.456 3.808 -12.468 6 HG13 VAL 27 HG13 VAL 27 3.488 4.112 -13.910 7 HG22 VAL 27 HG21 VAL 27 4.717 6.588 -15.107 8 HG21 VAL 27 HG22 VAL 27 6.427 6.703 -14.690 9 HG23 VAL 27 HG23 VAL 27 5.197 6.980 -13.456 No H/Q in entry = 9 In of MODEL 1 1 H SER 28 H SER 28 6.147 3.715 -10.853 2 HA SER 28 HA SER 28 7.194 5.909 -9.347 3 HB2 SER 28 HB2 SER 28 4.207 5.572 -9.152 4 HB3 SER 28 HB3 SER 28 5.207 6.896 -8.553 5 HG SER 28 HG SER 28 3.944 6.770 -10.847 No H/Q in entry = 5 In of MODEL 1 1 H SER 29 H SER 29 8.072 4.877 -7.682 2 HA SER 29 HA SER 29 6.729 2.495 -6.614 3 HB2 SER 29 HB2 SER 29 9.034 2.272 -5.403 4 HB3 SER 29 HB3 SER 29 8.921 1.876 -7.118 5 HG SER 29 HG SER 29 10.612 3.213 -7.056 No H/Q in entry = 5 In of MODEL 1 1 H HIS 30 H HIS 30 5.911 2.442 -4.614 2 HA HIS 30 HA HIS 30 6.545 4.644 -2.774 3 HB2 HIS 30 HB2 HIS 30 3.764 3.525 -3.157 4 HB3 HIS 30 HB3 HIS 30 4.233 4.916 -2.185 5 HD1 HIS 30 HD1 HIS 30 3.364 6.939 -3.294 6 HD2 HIS 30 HD2 HIS 30 4.846 4.198 -6.041 7 HE1 HIS 30 HE1 HIS 30 3.134 8.048 -5.539 8 HE2 HIS 30 HE2 HIS 30 3.895 6.309 -7.193 No H/Q in entry = 8 In of MODEL 1 1 H TYR 31 H TYR 31 4.987 3.918 -0.651 2 HA TYR 31 HA TYR 31 5.468 1.116 -0.051 3 HB2 TYR 31 HB2 TYR 31 7.057 3.351 1.076 4 HB3 TYR 31 HB3 TYR 31 6.508 2.133 2.222 5 HD1 TYR 31 HD1 TYR 31 7.581 0.040 2.368 6 HD2 TYR 31 HD2 TYR 31 8.441 2.617 -0.905 7 HE1 TYR 31 HE1 TYR 31 9.447 -1.422 1.716 8 HE2 TYR 31 HE2 TYR 31 10.309 1.163 -1.568 9 HH TYR 31 HH TYR 31 10.692 -1.849 -0.706 No H/Q in entry = 9 In of MODEL 1 1 H CYS 32 H CYS 32 4.397 0.406 1.894 2 HA CYS 32 HA CYS 32 2.022 1.996 2.449 3 HB2 CYS 32 HB2 CYS 32 2.311 -0.662 2.003 4 HB3 CYS 32 HB3 CYS 32 2.364 -0.634 3.761 No H/Q in entry = 4 In of MODEL 1 1 H THR 33 H THR 33 1.395 2.637 4.513 2 HA THR 33 HA THR 33 3.583 2.707 6.476 3 HB THR 33 HB THR 33 2.647 4.728 7.335 4 HG1 THR 33 HG1 THR 33 0.662 5.530 6.540 5 HG23 THR 33 HG21 THR 33 3.893 5.164 5.337 6 HG22 THR 33 HG22 THR 33 2.475 6.212 5.372 7 HG21 THR 33 HG23 THR 33 2.493 4.787 4.333 No H/Q in entry = 7 In of MODEL 1 1 H GLY 34 H GLY 34 1.481 0.576 6.000 2 HA3 GLY 34 HA2 GLY 34 0.056 -0.753 7.230 3 HA2 GLY 34 HA3 GLY 34 1.127 -0.343 8.560 No H/Q in entry = 3 In of MODEL 1 1 H ARG 35 H ARG 35 -0.739 2.111 6.937 2 HA ARG 35 HA ARG 35 -2.434 2.332 9.338 3 HB2 ARG 35 HB2 ARG 35 -1.072 4.373 7.648 4 HB3 ARG 35 HB3 ARG 35 -2.624 4.796 8.357 5 HG2 ARG 35 HG2 ARG 35 -1.551 3.945 10.565 6 HG3 ARG 35 HG3 ARG 35 -0.031 4.195 9.703 7 HD2 ARG 35 HD2 ARG 35 -0.545 6.511 9.350 8 HD3 ARG 35 HD3 ARG 35 -2.169 6.297 10.001 9 HE ARG 35 HE ARG 35 -1.306 6.443 12.118 10 HH11 ARG 35 HH11 ARG 35 1.307 5.935 9.861 11 HH12 ARG 35 HH12 ARG 35 2.545 6.208 11.040 12 HH21 ARG 35 HH21 ARG 35 0.321 6.803 13.670 13 HH22 ARG 35 HH22 ARG 35 1.986 6.700 13.203 No H/Q in entry = 13 In of MODEL 1 1 H SER 36 H SER 36 -2.360 2.218 5.860 2 HA SER 36 HA SER 36 -5.253 1.886 5.827 3 HB2 SER 36 HB2 SER 36 -4.873 4.306 5.423 4 HB3 SER 36 HB3 SER 36 -3.870 3.895 4.033 5 HG SER 36 HG SER 36 -5.653 3.827 2.945 No H/Q in entry = 5 In of MODEL 1 1 H CYS 37 H CYS 37 -5.952 1.362 3.469 2 HA CYS 37 HA CYS 37 -4.040 -0.622 2.463 3 HB2 CYS 37 HB2 CYS 37 -6.997 -0.468 2.585 4 HB3 CYS 37 HB3 CYS 37 -6.312 -1.246 1.165 No H/Q in entry = 4 In of MODEL 1 1 H GLU 38 H GLU 38 -4.282 2.382 1.868 2 HA GLU 38 HA GLU 38 -4.225 2.097 -1.062 3 HB2 GLU 38 HB2 GLU 38 -5.460 4.279 0.605 4 HB3 GLU 38 HB3 GLU 38 -4.986 4.555 -1.066 5 HG2 GLU 38 HG2 GLU 38 -6.629 2.166 -0.631 6 HG3 GLU 38 HG3 GLU 38 -7.426 3.697 -0.271 No H/Q in entry = 6 In of MODEL 1 1 H CYS 39 H CYS 39 -2.106 2.149 -1.509 2 HA CYS 39 HA CYS 39 -0.069 3.315 -0.065 3 HB2 CYS 39 HB2 CYS 39 -0.104 3.096 -3.080 4 HB3 CYS 39 HB3 CYS 39 1.308 3.105 -2.030 No H/Q in entry = 4 In of MODEL 1 1 HA PRO 40 HA PRO 40 -0.508 7.677 -0.619 2 HB2 PRO 40 HB2 PRO 40 2.069 8.468 -0.289 3 HB3 PRO 40 HB3 PRO 40 1.049 7.932 1.051 4 HG2 PRO 40 HG2 PRO 40 3.127 6.410 -0.475 5 HG3 PRO 40 HG3 PRO 40 2.825 6.446 1.272 6 HD2 PRO 40 HD2 PRO 40 1.967 4.425 -0.309 7 HD3 PRO 40 HD3 PRO 40 1.070 4.957 1.128 No H/Q in entry = 7 In of MODEL 1 1 H SER 41 H SER 41 0.509 9.535 -1.872 2 HA SER 41 HA SER 41 1.036 8.604 -4.597 3 HB2 SER 41 HB2 SER 41 0.203 10.661 -5.368 4 HB3 SER 41 HB3 SER 41 -0.820 10.295 -3.979 5 HG SER 41 HG SER 41 0.526 12.471 -4.349 No H/Q in entry = 5 In of MODEL 1 1 H TYR 42 H TYR 42 3.069 8.689 -2.418 2 HA TYR 42 HA TYR 42 5.095 10.149 -3.928 3 HB2 TYR 42 HB2 TYR 42 6.021 11.209 -1.944 4 HB3 TYR 42 HB3 TYR 42 4.338 11.687 -2.142 5 HD1 TYR 42 HD1 TYR 42 6.648 9.592 -0.174 6 HD2 TYR 42 HD2 TYR 42 2.695 11.128 -0.501 7 HE1 TYR 42 HE1 TYR 42 6.179 8.855 2.124 8 HE2 TYR 42 HE2 TYR 42 2.214 10.396 1.797 9 HH TYR 42 HH TYR 42 3.423 8.338 3.364 No H/Q in entry = 9 In of MODEL 1 1 HA PRO 43 HA PRO 43 7.441 6.498 -3.115 2 HB2 PRO 43 HB2 PRO 43 9.962 7.441 -3.411 3 HB3 PRO 43 HB3 PRO 43 8.864 7.213 -4.777 4 HG2 PRO 43 HG2 PRO 43 9.537 9.722 -3.287 5 HG3 PRO 43 HG3 PRO 43 9.378 9.467 -5.035 6 HD2 PRO 43 HD2 PRO 43 7.413 10.576 -3.532 7 HD3 PRO 43 HD3 PRO 43 7.078 9.592 -4.971 No H/Q in entry = 7 In of MODEL 1 1 H GLY 44 H GLY 44 8.170 5.460 -1.347 2 HA3 GLY 44 HA2 GLY 44 8.829 7.096 1.002 3 HA2 GLY 44 HA3 GLY 44 8.293 5.423 1.035 No H/Q in entry = 3 In of MODEL 1 1 H ASN 45 H ASN 45 11.004 7.488 0.054 2 HA ASN 45 HA ASN 45 12.829 5.369 0.934 3 HB2 ASN 45 HB2 ASN 45 12.660 6.586 -1.776 4 HB3 ASN 45 HB3 ASN 45 14.269 6.293 -1.123 5 HD21 ASN 45 HD21 ASN 45 13.289 5.021 -3.387 6 HD22 ASN 45 HD22 ASN 45 13.114 3.336 -3.047 No H/Q in entry = 6 In of MODEL 1 1 H GLY 46 H GLY 46 11.946 7.858 2.161 2 HA3 GLY 46 HA2 GLY 46 14.599 9.083 2.481 3 HA2 GLY 46 HA3 GLY 46 13.217 10.119 2.158 No H/Q in entry = 3 In of MODEL 2 1 H1 ALA 1 H2 ALA 1 -19.514 -3.998 9.913 2 H2 ALA 1 H1 ALA 1 -18.181 -2.969 10.245 3 H3 ALA 1 H3 ALA 1 -19.680 -2.297 9.755 4 HA ALA 1 HA ALA 1 -19.475 -3.025 7.623 5 HB3 ALA 1 HB1 ALA 1 -17.153 -2.309 6.959 6 HB1 ALA 1 HB2 ALA 1 -16.798 -2.148 8.679 7 HB2 ALA 1 HB3 ALA 1 -18.056 -1.156 7.942 No H/Q in entry = 7 In of MODEL 2 1 H MET 2 H MET 2 -18.707 -4.454 6.050 2 HA MET 2 HA MET 2 -17.060 -6.688 7.020 3 HB2 MET 2 HB2 MET 2 -19.720 -6.973 6.743 4 HB3 MET 2 HB3 MET 2 -19.224 -7.324 5.093 5 HG2 MET 2 HG2 MET 2 -19.031 -9.417 5.853 6 HG3 MET 2 HG3 MET 2 -17.476 -8.854 6.465 7 HE1 MET 2 HE1 MET 2 -21.215 -9.231 7.191 8 HE3 MET 2 HE2 MET 2 -21.003 -7.738 8.105 9 HE2 MET 2 HE3 MET 2 -21.328 -9.251 8.951 No H/Q in entry = 9 In of MODEL 2 1 H ASP 3 H ASP 3 -16.260 -4.430 5.466 2 HA ASP 3 HA ASP 3 -16.048 -5.341 2.722 3 HB2 ASP 3 HB2 ASP 3 -14.805 -3.238 2.363 4 HB3 ASP 3 HB3 ASP 3 -16.360 -2.957 3.141 No H/Q in entry = 4 In of MODEL 2 1 H CYS 4 H CYS 4 -13.998 -5.614 1.643 2 HA CYS 4 HA CYS 4 -11.986 -6.794 3.426 3 HB2 CYS 4 HB2 CYS 4 -13.133 -7.606 0.907 4 HB3 CYS 4 HB3 CYS 4 -11.384 -7.476 0.762 No H/Q in entry = 4 In of MODEL 2 1 H THR 5 H THR 5 -12.542 -4.108 1.441 2 HA THR 5 HA THR 5 -11.259 -2.395 0.711 3 HB THR 5 HB THR 5 -10.479 -2.771 3.202 4 HG1 THR 5 HG1 THR 5 -9.282 -0.918 2.984 5 HG22 THR 5 HG21 THR 5 -7.889 -2.701 3.123 6 HG21 THR 5 HG22 THR 5 -8.085 -3.649 1.653 7 HG23 THR 5 HG23 THR 5 -8.723 -4.250 3.181 No H/Q in entry = 7 In of MODEL 2 1 H THR 6 H THR 6 -10.151 -2.090 -1.112 2 HA THR 6 HA THR 6 -8.056 -3.997 -1.852 3 HB THR 6 HB THR 6 -9.853 -3.227 -4.064 4 HG1 THR 6 HG1 THR 6 -11.410 -4.753 -3.490 5 HG22 THR 6 HG21 THR 6 -9.628 -5.654 -4.593 6 HG21 THR 6 HG22 THR 6 -8.546 -5.792 -3.207 7 HG23 THR 6 HG23 THR 6 -8.111 -4.755 -4.566 No H/Q in entry = 7 In of MODEL 2 1 H GLY 7 H GLY 7 -6.737 -3.249 -3.687 2 HA3 GLY 7 HA2 GLY 7 -6.662 -1.007 -5.090 3 HA2 GLY 7 HA3 GLY 7 -6.331 -0.365 -3.489 No H/Q in entry = 3 In of MODEL 2 1 HA PRO 8 HA PRO 8 -2.255 -1.500 -5.349 2 HB2 PRO 8 HB2 PRO 8 -0.941 0.728 -4.580 3 HB3 PRO 8 HB3 PRO 8 -1.933 0.676 -6.042 4 HG2 PRO 8 HG2 PRO 8 -2.609 1.757 -3.332 5 HG3 PRO 8 HG3 PRO 8 -2.932 2.458 -4.929 6 HD2 PRO 8 HD2 PRO 8 -4.811 1.113 -3.495 7 HD3 PRO 8 HD3 PRO 8 -4.788 1.142 -5.270 No H/Q in entry = 7 In of MODEL 2 1 H CYS 9 H CYS 9 -3.253 -0.432 -2.177 2 HA CYS 9 HA CYS 9 -0.828 -1.522 -0.953 3 HB2 CYS 9 HB2 CYS 9 -2.780 0.512 -0.220 4 HB3 CYS 9 HB3 CYS 9 -2.475 -0.615 1.096 No H/Q in entry = 4 In of MODEL 2 1 H CYS 10 H CYS 10 -4.278 -2.070 -1.200 2 HA CYS 10 HA CYS 10 -4.075 -4.389 0.582 3 HB2 CYS 10 HB2 CYS 10 -6.624 -3.395 -0.664 4 HB3 CYS 10 HB3 CYS 10 -6.410 -4.316 0.820 No H/Q in entry = 4 In of MODEL 2 1 H ARG 11 H ARG 11 -5.088 -6.415 -0.089 2 HA ARG 11 HA ARG 11 -5.831 -6.959 -2.749 3 HB2 ARG 11 HB2 ARG 11 -2.966 -7.001 -2.174 4 HB3 ARG 11 HB3 ARG 11 -3.551 -8.523 -2.832 5 HG2 ARG 11 HG2 ARG 11 -3.938 -7.649 -4.869 6 HG3 ARG 11 HG3 ARG 11 -4.475 -6.098 -4.222 7 HD2 ARG 11 HD2 ARG 11 -2.468 -5.618 -5.334 8 HD3 ARG 11 HD3 ARG 11 -2.030 -5.690 -3.627 9 HE ARG 11 HE ARG 11 -1.559 -8.208 -4.485 10 HH11 ARG 11 HH11 ARG 11 -0.571 -5.072 -5.654 11 HH12 ARG 11 HH12 ARG 11 0.926 -5.648 -6.306 12 HH21 ARG 11 HH21 ARG 11 0.410 -8.968 -5.341 13 HH22 ARG 11 HH22 ARG 11 1.483 -7.860 -6.129 No H/Q in entry = 13 In of MODEL 2 1 H GLN 12 H GLN 12 -4.269 -8.263 0.143 2 HA GLN 12 HA GLN 12 -5.648 -10.814 -0.201 3 HB2 GLN 12 HB2 GLN 12 -3.452 -9.823 1.574 4 HB3 GLN 12 HB3 GLN 12 -4.329 -11.287 1.995 5 HG2 GLN 12 HG2 GLN 12 -3.749 -11.906 -0.515 6 HG3 GLN 12 HG3 GLN 12 -2.425 -10.781 -0.217 7 HE21 GLN 12 HE21 GLN 12 -0.671 -11.535 0.749 8 HE22 GLN 12 HE22 GLN 12 -0.545 -13.047 1.574 No H/Q in entry = 8 In of MODEL 2 1 H CYS 13 H CYS 13 -6.780 -8.072 0.716 2 HA CYS 13 HA CYS 13 -8.610 -7.473 1.940 3 HB2 CYS 13 HB2 CYS 13 -9.331 -9.875 1.722 4 HB3 CYS 13 HB3 CYS 13 -8.504 -10.201 3.242 No H/Q in entry = 4 In of MODEL 2 1 H LYS 14 H LYS 14 -5.778 -7.226 2.748 2 HA LYS 14 HA LYS 14 -6.265 -6.253 5.413 3 HB2 LYS 14 HB2 LYS 14 -4.754 -8.741 4.924 4 HB3 LYS 14 HB3 LYS 14 -3.954 -7.578 5.972 5 HG2 LYS 14 HG2 LYS 14 -6.788 -8.091 6.576 6 HG3 LYS 14 HG3 LYS 14 -5.686 -9.446 6.835 7 HD2 LYS 14 HD2 LYS 14 -4.625 -8.426 8.559 8 HD3 LYS 14 HD3 LYS 14 -4.792 -6.819 7.850 9 HE2 LYS 14 HE2 LYS 14 -6.264 -6.569 9.555 10 HE3 LYS 14 HE3 LYS 14 -7.360 -7.305 8.387 11 HZ1 LYS 14 HZ1 LYS 14 -6.384 -9.480 9.521 12 HZ3 LYS 14 HZ2 LYS 14 -7.744 -8.675 10.122 13 HZ2 LYS 14 HZ3 LYS 14 -6.228 -8.418 10.829 No H/Q in entry = 13 In of MODEL 2 1 H LEU 15 H LEU 15 -5.601 -4.234 5.009 2 HA LEU 15 HA LEU 15 -3.895 -3.227 3.186 3 HB2 LEU 15 HB2 LEU 15 -3.230 -1.568 5.170 4 HB3 LEU 15 HB3 LEU 15 -4.785 -1.514 4.362 5 HG LEU 15 HG LEU 15 -4.634 -3.288 6.721 6 HD12 LEU 15 HD11 LEU 15 -5.074 -1.198 8.160 7 HD11 LEU 15 HD12 LEU 15 -4.238 -0.325 6.875 8 HD13 LEU 15 HD13 LEU 15 -3.408 -1.609 7.754 9 HD23 LEU 15 HD21 LEU 15 -6.667 -1.164 6.313 10 HD22 LEU 15 HD22 LEU 15 -6.857 -2.819 6.891 11 HD21 LEU 15 HD23 LEU 15 -6.633 -2.507 5.169 No H/Q in entry = 11 In of MODEL 2 1 H LYS 16 H LYS 16 -1.892 -3.670 2.615 2 HA LYS 16 HA LYS 16 -0.123 -5.347 3.775 3 HB2 LYS 16 HB2 LYS 16 0.157 -3.063 1.913 4 HB3 LYS 16 HB3 LYS 16 1.642 -3.627 2.669 5 HG2 LYS 16 HG2 LYS 16 1.345 -5.822 1.779 6 HG3 LYS 16 HG3 LYS 16 -0.269 -5.420 1.191 7 HD2 LYS 16 HD2 LYS 16 1.815 -3.616 0.219 8 HD3 LYS 16 HD3 LYS 16 2.045 -5.293 -0.279 9 HE2 LYS 16 HE2 LYS 16 -0.603 -4.987 -0.742 10 HE3 LYS 16 HE3 LYS 16 -0.027 -3.350 -1.053 11 HZ3 LYS 16 HZ1 LYS 16 1.339 -4.075 -2.768 12 HZ2 LYS 16 HZ2 LYS 16 -0.065 -4.992 -2.985 13 HZ1 LYS 16 HZ3 LYS 16 1.299 -5.692 -2.270 No H/Q in entry = 13 In of MODEL 2 1 HA PRO 17 HA PRO 17 1.436 -3.692 7.556 2 HB2 PRO 17 HB2 PRO 17 4.112 -4.597 6.642 3 HB3 PRO 17 HB3 PRO 17 3.232 -4.997 8.121 4 HG2 PRO 17 HG2 PRO 17 3.460 -6.763 6.133 5 HG3 PRO 17 HG3 PRO 17 1.969 -6.635 7.085 6 HD2 PRO 17 HD2 PRO 17 2.553 -5.649 4.327 7 HD3 PRO 17 HD3 PRO 17 1.053 -6.330 4.991 No H/Q in entry = 7 In of MODEL 2 1 H ALA 18 H ALA 18 2.128 -1.738 8.195 2 HA ALA 18 HA ALA 18 2.889 0.247 6.386 3 HB2 ALA 18 HB1 ALA 18 3.112 1.681 8.231 4 HB1 ALA 18 HB2 ALA 18 3.534 0.358 9.317 5 HB3 ALA 18 HB3 ALA 18 1.883 0.512 8.715 No H/Q in entry = 5 In of MODEL 2 1 H GLY 19 H GLY 19 4.721 0.365 5.272 2 HA3 GLY 19 HA2 GLY 19 7.108 0.926 5.458 3 HA2 GLY 19 HA3 GLY 19 7.234 -0.361 6.648 No H/Q in entry = 3 In of MODEL 2 1 H THR 20 H THR 20 5.218 -0.983 3.941 2 HA THR 20 HA THR 20 7.368 -2.496 2.625 3 HB THR 20 HB THR 20 4.531 -3.424 3.120 4 HG1 THR 20 HG1 THR 20 7.023 -4.327 4.123 5 HG23 THR 20 HG21 THR 20 4.776 -5.109 1.694 6 HG22 THR 20 HG22 THR 20 6.447 -5.397 2.178 7 HG21 THR 20 HG23 THR 20 6.076 -4.152 0.986 No H/Q in entry = 7 In of MODEL 2 1 H THR 21 H THR 21 7.448 -2.328 0.444 2 HA THR 21 HA THR 21 6.223 -0.239 -0.887 3 HB THR 21 HB THR 21 6.753 -2.247 -2.821 4 HG1 THR 21 HG1 THR 21 8.317 -3.376 -2.024 5 HG23 THR 21 HG21 THR 21 7.546 -0.300 -3.572 6 HG22 THR 21 HG22 THR 21 9.028 -0.798 -2.754 7 HG21 THR 21 HG23 THR 21 7.903 0.300 -1.952 No H/Q in entry = 7 In of MODEL 2 1 H CYS 22 H CYS 22 4.319 0.094 -1.828 2 HA CYS 22 HA CYS 22 2.452 -2.173 -1.963 3 HB2 CYS 22 HB2 CYS 22 0.650 -0.562 -1.729 4 HB3 CYS 22 HB3 CYS 22 1.802 -0.363 -0.414 No H/Q in entry = 4 In of MODEL 2 1 H TRP 23 H TRP 23 3.927 0.411 -3.766 2 HA TRP 23 HA TRP 23 2.323 -0.320 -6.116 3 HB2 TRP 23 HB2 TRP 23 2.769 2.169 -5.104 4 HB3 TRP 23 HB3 TRP 23 4.048 2.058 -6.309 5 HD1 TRP 23 HD1 TRP 23 1.645 0.064 -7.928 6 HE1 TRP 23 HE1 TRP 23 0.090 1.400 -9.484 7 HE3 TRP 23 HE3 TRP 23 2.544 4.763 -6.130 8 HZ2 TRP 23 HZ2 TRP 23 -0.655 4.087 -9.893 9 HZ3 TRP 23 HZ3 TRP 23 1.371 6.664 -7.162 10 HH2 TRP 23 HH2 TRP 23 -0.193 6.330 -9.007 No H/Q in entry = 10 In of MODEL 2 1 H LYS 24 H LYS 24 5.573 1.034 -5.694 2 HA LYS 24 HA LYS 24 7.561 0.551 -6.695 3 HB2 LYS 24 HB2 LYS 24 7.283 -1.480 -5.295 4 HB3 LYS 24 HB3 LYS 24 6.499 -2.279 -6.650 5 HG2 LYS 24 HG2 LYS 24 8.452 -2.512 -7.825 6 HG3 LYS 24 HG3 LYS 24 9.218 -1.131 -7.037 7 HD2 LYS 24 HD2 LYS 24 10.326 -2.967 -6.122 8 HD3 LYS 24 HD3 LYS 24 9.118 -2.564 -4.901 9 HE2 LYS 24 HE2 LYS 24 8.922 -4.869 -5.080 10 HE3 LYS 24 HE3 LYS 24 7.636 -4.283 -6.133 11 HZ1 LYS 24 HZ1 LYS 24 9.281 -4.521 -7.999 12 HZ3 LYS 24 HZ2 LYS 24 8.747 -5.970 -7.311 13 HZ2 LYS 24 HZ3 LYS 24 10.278 -5.365 -6.923 No H/Q in entry = 13 In of MODEL 2 1 H THR 25 H THR 25 5.337 1.272 -8.400 2 HA THR 25 HA THR 25 5.073 -0.280 -10.689 3 HB THR 25 HB THR 25 3.693 1.714 -10.166 4 HG1 THR 25 HG1 THR 25 3.252 1.667 -12.199 5 HG22 THR 25 HG21 THR 25 5.357 3.659 -11.468 6 HG21 THR 25 HG22 THR 25 6.110 3.058 -9.992 7 HG23 THR 25 HG23 THR 25 4.493 3.757 -9.933 No H/Q in entry = 7 In of MODEL 2 1 H SER 26 H SER 26 5.832 0.675 -12.915 2 HA SER 26 HA SER 26 8.556 0.071 -13.150 3 HB2 SER 26 HB2 SER 26 7.159 -0.311 -15.035 4 HB3 SER 26 HB3 SER 26 6.612 1.366 -15.058 5 HG SER 26 HG SER 26 8.443 0.505 -16.535 No H/Q in entry = 5 In of MODEL 2 1 H VAL 27 H VAL 27 7.004 3.086 -12.446 2 HA VAL 27 HA VAL 27 9.598 4.364 -12.250 3 HB VAL 27 HB VAL 27 7.483 5.641 -13.986 4 HG12 VAL 27 HG11 VAL 27 9.710 6.953 -14.591 5 HG11 VAL 27 HG12 VAL 27 10.135 6.472 -12.948 6 HG13 VAL 27 HG13 VAL 27 8.681 7.426 -13.239 7 HG21 VAL 27 HG21 VAL 27 10.006 4.186 -14.771 8 HG23 VAL 27 HG22 VAL 27 9.057 5.199 -15.859 9 HG22 VAL 27 HG23 VAL 27 8.348 3.738 -15.172 No H/Q in entry = 9 In of MODEL 2 1 H SER 28 H SER 28 7.956 3.701 -10.189 2 HA SER 28 HA SER 28 7.718 6.035 -8.727 3 HB2 SER 28 HB2 SER 28 5.479 5.646 -10.513 4 HB3 SER 28 HB3 SER 28 4.939 5.605 -8.835 5 HG SER 28 HG SER 28 5.883 7.701 -10.327 No H/Q in entry = 5 In of MODEL 2 1 H SER 29 H SER 29 8.640 4.556 -7.256 2 HA SER 29 HA SER 29 6.941 2.387 -6.289 3 HB2 SER 29 HB2 SER 29 9.775 3.127 -5.515 4 HB3 SER 29 HB3 SER 29 8.910 1.677 -5.005 5 HG SER 29 HG SER 29 9.335 2.312 -7.729 No H/Q in entry = 5 In of MODEL 2 1 H HIS 30 H HIS 30 5.888 2.420 -4.393 2 HA HIS 30 HA HIS 30 6.481 4.568 -2.483 3 HB2 HIS 30 HB2 HIS 30 3.704 3.788 -3.400 4 HB3 HIS 30 HB3 HIS 30 4.085 4.982 -2.162 5 HD1 HIS 30 HD1 HIS 30 3.810 7.263 -3.047 6 HD2 HIS 30 HD2 HIS 30 5.229 4.653 -5.951 7 HE1 HIS 30 HE1 HIS 30 4.108 8.659 -5.118 8 HE2 HIS 30 HE2 HIS 30 5.049 7.076 -6.837 No H/Q in entry = 8 In of MODEL 2 1 H TYR 31 H TYR 31 5.755 4.145 -0.313 2 HA TYR 31 HA TYR 31 5.586 1.263 0.243 3 HB2 TYR 31 HB2 TYR 31 6.776 3.571 1.739 4 HB3 TYR 31 HB3 TYR 31 6.276 2.128 2.615 5 HD1 TYR 31 HD1 TYR 31 8.585 3.441 0.062 6 HD2 TYR 31 HD2 TYR 31 7.527 0.093 2.463 7 HE1 TYR 31 HE1 TYR 31 10.715 2.360 -0.519 8 HE2 TYR 31 HE2 TYR 31 9.655 -0.997 1.892 9 HH TYR 31 HH TYR 31 11.987 -0.203 1.134 No H/Q in entry = 9 In of MODEL 2 1 H CYS 32 H CYS 32 4.225 0.549 1.991 2 HA CYS 32 HA CYS 32 1.769 2.118 2.145 3 HB2 CYS 32 HB2 CYS 32 2.024 -0.459 1.570 4 HB3 CYS 32 HB3 CYS 32 2.004 -0.615 3.323 No H/Q in entry = 4 In of MODEL 2 1 H THR 33 H THR 33 0.692 2.466 4.143 2 HA THR 33 HA THR 33 2.519 2.527 6.452 3 HB THR 33 HB THR 33 1.446 4.496 7.218 4 HG1 THR 33 HG1 THR 33 -0.498 4.125 5.188 5 HG23 THR 33 HG21 THR 33 2.269 5.921 5.734 6 HG22 THR 33 HG22 THR 33 1.148 5.389 4.481 7 HG21 THR 33 HG23 THR 33 2.655 4.511 4.747 No H/Q in entry = 7 In of MODEL 2 1 H GLY 34 H GLY 34 0.532 0.438 5.432 2 HA3 GLY 34 HA2 GLY 34 -1.093 -0.958 6.282 3 HA2 GLY 34 HA3 GLY 34 -0.235 -0.710 7.794 No H/Q in entry = 3 In of MODEL 2 1 H ARG 35 H ARG 35 -2.263 1.454 5.815 2 HA ARG 35 HA ARG 35 -4.089 1.692 8.105 3 HB2 ARG 35 HB2 ARG 35 -2.617 3.833 6.663 4 HB3 ARG 35 HB3 ARG 35 -4.271 4.177 7.149 5 HG2 ARG 35 HG2 ARG 35 -2.584 2.990 9.239 6 HG3 ARG 35 HG3 ARG 35 -2.099 4.598 8.698 7 HD2 ARG 35 HD2 ARG 35 -3.686 4.591 10.625 8 HD3 ARG 35 HD3 ARG 35 -4.246 5.500 9.222 9 HE ARG 35 HE ARG 35 -5.343 3.060 8.846 10 HH11 ARG 35 HH11 ARG 35 -5.326 5.269 11.547 11 HH12 ARG 35 HH12 ARG 35 -6.874 4.761 12.134 12 HH21 ARG 35 HH21 ARG 35 -7.380 2.391 9.615 13 HH22 ARG 35 HH22 ARG 35 -8.040 3.127 11.037 No H/Q in entry = 13 In of MODEL 2 1 H SER 36 H SER 36 -3.652 2.325 4.648 2 HA SER 36 HA SER 36 -6.313 1.307 4.120 3 HB2 SER 36 HB2 SER 36 -5.618 4.190 3.934 4 HB3 SER 36 HB3 SER 36 -6.576 3.516 2.615 5 HG SER 36 HG SER 36 -7.203 3.690 5.357 No H/Q in entry = 5 In of MODEL 2 1 H CYS 37 H CYS 37 -6.762 1.491 1.658 2 HA CYS 37 HA CYS 37 -4.606 0.176 0.332 3 HB2 CYS 37 HB2 CYS 37 -7.170 1.224 -0.876 4 HB3 CYS 37 HB3 CYS 37 -6.112 -0.010 -1.551 No H/Q in entry = 4 In of MODEL 2 1 H GLU 38 H GLU 38 -5.574 3.453 0.628 2 HA GLU 38 HA GLU 38 -4.559 4.450 -1.822 3 HB2 GLU 38 HB2 GLU 38 -6.066 5.533 0.104 4 HB3 GLU 38 HB3 GLU 38 -4.506 6.175 0.599 5 HG2 GLU 38 HG2 GLU 38 -5.491 6.450 -2.216 6 HG3 GLU 38 HG3 GLU 38 -5.955 7.590 -0.954 No H/Q in entry = 6 In of MODEL 2 1 H CYS 39 H CYS 39 -2.517 4.478 -2.469 2 HA CYS 39 HA CYS 39 -0.369 4.181 -0.537 3 HB2 CYS 39 HB2 CYS 39 -0.484 4.109 -3.547 4 HB3 CYS 39 HB3 CYS 39 1.047 4.125 -2.679 No H/Q in entry = 4 In of MODEL 2 1 HA PRO 40 HA PRO 40 0.699 8.455 -0.167 2 HB2 PRO 40 HB2 PRO 40 3.511 7.495 -0.358 3 HB3 PRO 40 HB3 PRO 40 2.747 8.501 0.877 4 HG2 PRO 40 HG2 PRO 40 3.303 5.942 1.361 5 HG3 PRO 40 HG3 PRO 40 1.808 6.681 1.966 6 HD2 PRO 40 HD2 PRO 40 2.210 4.826 -0.338 7 HD3 PRO 40 HD3 PRO 40 0.862 4.923 0.813 No H/Q in entry = 7 In of MODEL 2 1 H SER 41 H SER 41 2.110 10.123 -1.247 2 HA SER 41 HA SER 41 2.251 9.539 -4.124 3 HB2 SER 41 HB2 SER 41 2.318 12.317 -2.984 4 HB3 SER 41 HB3 SER 41 1.745 11.776 -4.562 5 HG SER 41 HG SER 41 0.305 12.209 -2.420 No H/Q in entry = 5 In of MODEL 2 1 H TYR 42 H TYR 42 4.334 8.923 -2.095 2 HA TYR 42 HA TYR 42 6.571 9.928 -3.586 3 HB2 TYR 42 HB2 TYR 42 7.709 11.043 -1.760 4 HB3 TYR 42 HB3 TYR 42 6.137 11.796 -2.007 5 HD1 TYR 42 HD1 TYR 42 4.419 11.662 -0.322 6 HD2 TYR 42 HD2 TYR 42 8.133 9.659 0.219 7 HE1 TYR 42 HE1 TYR 42 3.880 11.316 2.052 8 HE2 TYR 42 HE2 TYR 42 7.604 9.307 2.594 9 HH TYR 42 HH TYR 42 4.989 10.883 4.149 No H/Q in entry = 9 In of MODEL 2 1 HA PRO 43 HA PRO 43 8.096 5.941 -2.459 2 HB2 PRO 43 HB2 PRO 43 10.801 6.470 -2.601 3 HB3 PRO 43 HB3 PRO 43 9.775 6.088 -3.987 4 HG2 PRO 43 HG2 PRO 43 10.713 8.746 -2.998 5 HG3 PRO 43 HG3 PRO 43 10.538 8.164 -4.663 6 HD2 PRO 43 HD2 PRO 43 8.739 9.818 -3.541 7 HD3 PRO 43 HD3 PRO 43 8.259 8.556 -4.695 No H/Q in entry = 7 In of MODEL 2 1 H GLY 44 H GLY 44 10.582 8.112 -1.180 2 HA3 GLY 44 HA2 GLY 44 10.634 8.713 1.190 3 HA2 GLY 44 HA3 GLY 44 9.923 7.142 1.530 No H/Q in entry = 3 In of MODEL 2 1 H ASN 45 H ASN 45 12.803 8.577 0.005 2 HA ASN 45 HA ASN 45 14.423 6.299 0.160 3 HB2 ASN 45 HB2 ASN 45 16.329 7.930 -0.009 4 HB3 ASN 45 HB3 ASN 45 15.091 8.122 -1.247 5 HD21 ASN 45 HD21 ASN 45 16.118 9.347 1.903 6 HD22 ASN 45 HD22 ASN 45 15.565 10.964 1.652 No H/Q in entry = 6 In of MODEL 2 1 H GLY 46 H GLY 46 13.623 8.732 2.536 2 HA3 GLY 46 HA2 GLY 46 15.138 7.178 4.527 3 HA2 GLY 46 HA3 GLY 46 15.308 8.926 4.467 No H/Q in entry = 3 In of MODEL 3 1 H1 ALA 1 H3 ALA 1 -21.329 -0.749 2.873 2 H2 ALA 1 H2 ALA 1 -22.337 -1.278 1.588 3 H3 ALA 1 H1 ALA 1 -22.845 -1.471 3.216 4 HA ALA 1 HA ALA 1 -21.170 -3.028 3.642 5 HB1 ALA 1 HB1 ALA 1 -22.144 -3.992 1.014 6 HB3 ALA 1 HB2 ALA 1 -23.353 -3.528 2.211 7 HB2 ALA 1 HB3 ALA 1 -22.169 -4.778 2.592 No H/Q in entry = 7 In of MODEL 3 1 H MET 2 H MET 2 -19.234 -4.002 3.169 2 HA MET 2 HA MET 2 -17.961 -3.795 0.626 3 HB2 MET 2 HB2 MET 2 -17.750 -1.467 1.822 4 HB3 MET 2 HB3 MET 2 -16.500 -2.279 2.754 5 HG2 MET 2 HG2 MET 2 -15.094 -2.475 0.967 6 HG3 MET 2 HG3 MET 2 -16.408 -2.479 -0.207 7 HE2 MET 2 HE1 MET 2 -15.315 0.204 -1.895 8 HE1 MET 2 HE2 MET 2 -14.658 -1.358 -1.406 9 HE3 MET 2 HE3 MET 2 -13.835 0.130 -0.938 No H/Q in entry = 9 In of MODEL 3 1 H ASP 3 H ASP 3 -16.873 -3.808 4.026 2 HA ASP 3 HA ASP 3 -15.681 -5.318 5.238 3 HB2 ASP 3 HB2 ASP 3 -17.583 -6.813 4.271 4 HB3 ASP 3 HB3 ASP 3 -16.318 -7.458 3.229 No H/Q in entry = 4 In of MODEL 3 1 H CYS 4 H CYS 4 -13.558 -5.768 5.374 2 HA CYS 4 HA CYS 4 -11.369 -5.969 4.791 3 HB2 CYS 4 HB2 CYS 4 -12.682 -7.328 2.449 4 HB3 CYS 4 HB3 CYS 4 -10.934 -7.154 2.551 No H/Q in entry = 4 In of MODEL 3 1 H THR 5 H THR 5 -10.185 -4.245 4.366 2 HA THR 5 HA THR 5 -10.949 -2.111 2.740 3 HB THR 5 HB THR 5 -8.115 -2.847 3.473 4 HG1 THR 5 HG1 THR 5 -10.090 -1.505 4.998 5 HG21 THR 5 HG21 THR 5 -9.438 -0.208 2.915 6 HG23 THR 5 HG22 THR 5 -8.123 -0.967 2.018 7 HG22 THR 5 HG23 THR 5 -7.848 -0.380 3.658 No H/Q in entry = 7 In of MODEL 3 1 H THR 6 H THR 6 -9.690 -1.285 0.828 2 HA THR 6 HA THR 6 -8.586 -3.379 -0.875 3 HB THR 6 HB THR 6 -10.131 -2.122 -2.716 4 HG1 THR 6 HG1 THR 6 -11.201 -0.985 -0.969 5 HG23 THR 6 HG21 THR 6 -10.974 -4.144 -3.054 6 HG22 THR 6 HG22 THR 6 -11.681 -4.208 -1.439 7 HG21 THR 6 HG23 THR 6 -9.995 -4.667 -1.683 No H/Q in entry = 7 In of MODEL 3 1 H GLY 7 H GLY 7 -6.999 -2.674 -2.206 2 HA3 GLY 7 HA2 GLY 7 -6.676 -0.224 -3.400 3 HA2 GLY 7 HA3 GLY 7 -5.981 -0.029 -1.798 No H/Q in entry = 3 In of MODEL 3 1 HA PRO 8 HA PRO 8 -2.944 -1.874 -5.030 2 HB2 PRO 8 HB2 PRO 8 -1.082 0.147 -4.611 3 HB3 PRO 8 HB3 PRO 8 -2.203 0.058 -5.973 4 HG2 PRO 8 HG2 PRO 8 -2.417 1.621 -3.439 5 HG3 PRO 8 HG3 PRO 8 -2.883 2.081 -5.086 6 HD2 PRO 8 HD2 PRO 8 -4.710 1.339 -3.272 7 HD3 PRO 8 HD3 PRO 8 -4.876 0.898 -4.985 No H/Q in entry = 7 In of MODEL 3 1 H CYS 9 H CYS 9 -2.758 -0.503 -1.810 2 HA CYS 9 HA CYS 9 -0.337 -1.968 -1.160 3 HB2 CYS 9 HB2 CYS 9 -0.485 0.190 -0.160 4 HB3 CYS 9 HB3 CYS 9 -2.119 -0.110 0.415 No H/Q in entry = 4 In of MODEL 3 1 H CYS 10 H CYS 10 -3.779 -2.256 -0.766 2 HA CYS 10 HA CYS 10 -3.934 -4.056 1.348 3 HB2 CYS 10 HB2 CYS 10 -5.683 -3.030 -0.659 4 HB3 CYS 10 HB3 CYS 10 -5.899 -4.774 -0.583 No H/Q in entry = 4 In of MODEL 3 1 H ARG 11 H ARG 11 -3.880 -6.269 1.523 2 HA ARG 11 HA ARG 11 -2.489 -7.656 -0.647 3 HB2 ARG 11 HB2 ARG 11 -2.329 -7.730 2.213 4 HB3 ARG 11 HB3 ARG 11 -2.753 -9.333 1.627 5 HG2 ARG 11 HG2 ARG 11 -0.536 -7.898 0.273 6 HG3 ARG 11 HG3 ARG 11 -0.246 -8.558 1.884 7 HD2 ARG 11 HD2 ARG 11 -1.399 -10.688 0.805 8 HD3 ARG 11 HD3 ARG 11 -0.794 -9.956 -0.680 9 HE ARG 11 HE ARG 11 1.282 -10.671 -0.092 10 HH11 ARG 11 HH11 ARG 11 -0.630 -10.406 2.815 11 HH12 ARG 11 HH12 ARG 11 0.618 -11.029 3.842 12 HH21 ARG 11 HH21 ARG 11 2.924 -11.492 1.257 13 HH22 ARG 11 HH22 ARG 11 2.635 -11.645 2.958 No H/Q in entry = 13 In of MODEL 3 1 H GLN 12 H GLN 12 -4.702 -8.942 1.809 2 HA GLN 12 HA GLN 12 -6.414 -9.963 -0.354 3 HB2 GLN 12 HB2 GLN 12 -5.184 -11.471 1.928 4 HB3 GLN 12 HB3 GLN 12 -6.703 -12.009 1.227 5 HG2 GLN 12 HG2 GLN 12 -5.491 -11.954 -1.014 6 HG3 GLN 12 HG3 GLN 12 -4.008 -11.829 -0.068 7 HE21 GLN 12 HE21 GLN 12 -5.068 -13.953 -1.852 8 HE22 GLN 12 HE22 GLN 12 -5.042 -15.395 -0.901 No H/Q in entry = 8 In of MODEL 3 1 H CYS 13 H CYS 13 -6.300 -8.041 2.310 2 HA CYS 13 HA CYS 13 -9.058 -7.689 2.488 3 HB2 CYS 13 HB2 CYS 13 -9.118 -9.885 3.546 4 HB3 CYS 13 HB3 CYS 13 -7.909 -9.377 4.719 No H/Q in entry = 4 In of MODEL 3 1 H LYS 14 H LYS 14 -5.960 -7.519 4.166 2 HA LYS 14 HA LYS 14 -6.718 -4.831 5.101 3 HB2 LYS 14 HB2 LYS 14 -5.369 -5.184 7.110 4 HB3 LYS 14 HB3 LYS 14 -6.654 -6.380 6.999 5 HG2 LYS 14 HG2 LYS 14 -5.136 -8.079 6.344 6 HG3 LYS 14 HG3 LYS 14 -3.835 -6.911 6.101 7 HD2 LYS 14 HD2 LYS 14 -3.212 -7.561 8.168 8 HD3 LYS 14 HD3 LYS 14 -4.459 -6.424 8.685 9 HE2 LYS 14 HE2 LYS 14 -5.115 -8.261 9.866 10 HE3 LYS 14 HE3 LYS 14 -6.011 -8.541 8.374 11 HZ1 LYS 14 HZ1 LYS 14 -3.744 -9.765 7.783 12 HZ3 LYS 14 HZ2 LYS 14 -5.028 -10.549 8.555 13 HZ2 LYS 14 HZ3 LYS 14 -3.722 -9.973 9.462 No H/Q in entry = 13 In of MODEL 3 1 H LEU 15 H LEU 15 -5.059 -3.275 5.144 2 HA LEU 15 HA LEU 15 -3.360 -3.183 3.004 3 HB2 LEU 15 HB2 LEU 15 -2.007 -1.509 4.429 4 HB3 LEU 15 HB3 LEU 15 -3.662 -1.134 4.006 5 HG LEU 15 HG LEU 15 -2.815 -0.664 6.408 6 HD12 LEU 15 HD11 LEU 15 -5.316 -2.112 6.729 7 HD11 LEU 15 HD12 LEU 15 -5.298 -1.057 5.315 8 HD13 LEU 15 HD13 LEU 15 -4.961 -0.395 6.914 9 HD21 LEU 15 HD21 LEU 15 -1.862 -2.888 6.801 10 HD23 LEU 15 HD22 LEU 15 -3.472 -3.595 6.672 11 HD22 LEU 15 HD23 LEU 15 -3.103 -2.479 7.985 No H/Q in entry = 11 In of MODEL 3 1 H LYS 16 H LYS 16 -1.240 -3.648 2.574 2 HA LYS 16 HA LYS 16 -0.146 -5.926 3.778 3 HB2 LYS 16 HB2 LYS 16 0.769 -3.928 1.783 4 HB3 LYS 16 HB3 LYS 16 2.020 -4.883 2.565 5 HG2 LYS 16 HG2 LYS 16 0.920 -6.934 1.841 6 HG3 LYS 16 HG3 LYS 16 -0.351 -5.983 1.070 7 HD2 LYS 16 HD2 LYS 16 1.874 -4.879 -0.029 8 HD3 LYS 16 HD3 LYS 16 2.391 -6.554 0.179 9 HE2 LYS 16 HE2 LYS 16 0.794 -7.368 -1.266 10 HE3 LYS 16 HE3 LYS 16 -0.284 -5.995 -1.015 11 HZ3 LYS 16 HZ1 LYS 16 0.659 -5.860 -3.193 12 HZ2 LYS 16 HZ2 LYS 16 2.232 -6.012 -2.590 13 HZ1 LYS 16 HZ3 LYS 16 1.330 -4.621 -2.256 No H/Q in entry = 13 In of MODEL 3 1 HA PRO 17 HA PRO 17 2.183 -4.615 7.273 2 HB2 PRO 17 HB2 PRO 17 4.705 -5.611 6.776 3 HB3 PRO 17 HB3 PRO 17 3.357 -6.566 7.400 4 HG2 PRO 17 HG2 PRO 17 4.386 -6.337 4.602 5 HG3 PRO 17 HG3 PRO 17 3.816 -7.772 5.475 6 HD2 PRO 17 HD2 PRO 17 2.277 -6.522 3.665 7 HD3 PRO 17 HD3 PRO 17 1.585 -7.250 5.131 No H/Q in entry = 7 In of MODEL 3 1 H ALA 18 H ALA 18 2.977 -2.679 7.801 2 HA ALA 18 HA ALA 18 3.745 -0.710 6.071 3 HB3 ALA 18 HB1 ALA 18 3.287 -0.680 8.647 4 HB2 ALA 18 HB2 ALA 18 4.294 0.564 7.905 5 HB1 ALA 18 HB3 ALA 18 5.044 -0.788 8.755 No H/Q in entry = 5 In of MODEL 3 1 H GLY 19 H GLY 19 5.775 0.259 5.521 2 HA3 GLY 19 HA2 GLY 19 8.004 0.260 4.932 3 HA2 GLY 19 HA3 GLY 19 8.252 -1.064 6.062 No H/Q in entry = 3 In of MODEL 3 1 H THR 20 H THR 20 5.781 -1.549 3.747 2 HA THR 20 HA THR 20 7.598 -3.205 2.121 3 HB THR 20 HB THR 20 4.727 -3.774 2.887 4 HG1 THR 20 HG1 THR 20 7.192 -4.912 3.672 5 HG21 THR 20 HG21 THR 20 5.905 -4.625 0.591 6 HG23 THR 20 HG22 THR 20 4.617 -5.471 1.450 7 HG22 THR 20 HG23 THR 20 6.301 -5.930 1.709 No H/Q in entry = 7 In of MODEL 3 1 H THR 21 H THR 21 7.752 -2.521 0.093 2 HA THR 21 HA THR 21 6.245 -0.449 -1.008 3 HB THR 21 HB THR 21 7.221 -2.078 -3.133 4 HG1 THR 21 HG1 THR 21 8.774 -3.116 -2.207 5 HG22 THR 21 HG21 THR 21 9.159 -0.199 -2.694 6 HG21 THR 21 HG22 THR 21 7.721 0.547 -1.996 7 HG23 THR 21 HG23 THR 21 7.711 0.017 -3.678 No H/Q in entry = 7 In of MODEL 3 1 H CYS 22 H CYS 22 4.390 -0.334 -2.132 2 HA CYS 22 HA CYS 22 2.927 -2.850 -2.540 3 HB2 CYS 22 HB2 CYS 22 0.895 -1.352 -2.593 4 HB3 CYS 22 HB3 CYS 22 1.728 -1.444 -1.046 No H/Q in entry = 4 In of MODEL 3 1 H TRP 23 H TRP 23 3.874 0.170 -4.088 2 HA TRP 23 HA TRP 23 2.615 -0.675 -6.572 3 HB2 TRP 23 HB2 TRP 23 3.111 1.843 -5.403 4 HB3 TRP 23 HB3 TRP 23 4.122 1.765 -6.843 5 HD1 TRP 23 HD1 TRP 23 1.038 -0.218 -7.286 6 HE1 TRP 23 HE1 TRP 23 -0.662 1.051 -8.741 7 HE3 TRP 23 HE3 TRP 23 3.247 4.380 -7.282 8 HZ2 TRP 23 HZ2 TRP 23 -1.022 3.654 -9.744 9 HZ3 TRP 23 HZ3 TRP 23 2.162 6.211 -8.514 10 HH2 TRP 23 HH2 TRP 23 0.073 5.852 -9.724 No H/Q in entry = 10 In of MODEL 3 1 H LYS 24 H LYS 24 5.758 0.776 -5.850 2 HA LYS 24 HA LYS 24 7.813 0.467 -6.794 3 HB2 LYS 24 HB2 LYS 24 7.578 -1.611 -5.472 4 HB3 LYS 24 HB3 LYS 24 6.902 -2.410 -6.884 5 HG2 LYS 24 HG2 LYS 24 9.443 -1.159 -7.477 6 HG3 LYS 24 HG3 LYS 24 9.568 -2.312 -6.147 7 HD2 LYS 24 HD2 LYS 24 9.133 -4.092 -7.475 8 HD3 LYS 24 HD3 LYS 24 7.994 -3.196 -8.482 9 HE2 LYS 24 HE2 LYS 24 9.865 -3.733 -9.847 10 HE3 LYS 24 HE3 LYS 24 9.960 -2.010 -9.487 11 HZ2 LYS 24 HZ1 LYS 24 11.681 -4.195 -8.588 12 HZ1 LYS 24 HZ2 LYS 24 11.426 -2.913 -7.514 13 HZ3 LYS 24 HZ3 LYS 24 12.087 -2.616 -9.043 No H/Q in entry = 13 In of MODEL 3 1 H THR 25 H THR 25 5.503 0.978 -8.586 2 HA THR 25 HA THR 25 5.680 -0.510 -10.949 3 HB THR 25 HB THR 25 3.834 1.046 -10.454 4 HG1 THR 25 HG1 THR 25 3.732 0.765 -12.538 5 HG23 THR 25 HG21 THR 25 4.114 3.171 -9.954 6 HG22 THR 25 HG22 THR 25 4.969 3.452 -11.473 7 HG21 THR 25 HG23 THR 25 5.860 2.935 -10.042 No H/Q in entry = 7 In of MODEL 3 1 H SER 26 H SER 26 6.293 0.726 -13.078 2 HA SER 26 HA SER 26 9.100 0.804 -13.148 3 HB2 SER 26 HB2 SER 26 7.021 1.651 -15.165 4 HB3 SER 26 HB3 SER 26 8.752 1.650 -15.506 5 HG SER 26 HG SER 26 8.774 -0.579 -15.100 No H/Q in entry = 5 In of MODEL 3 1 H VAL 27 H VAL 27 6.823 3.313 -12.449 2 HA VAL 27 HA VAL 27 9.019 5.187 -12.154 3 HB VAL 27 HB VAL 27 6.672 5.982 -13.873 4 HG11 VAL 27 HG11 VAL 27 9.081 7.350 -12.813 5 HG13 VAL 27 HG12 VAL 27 7.451 7.967 -13.079 6 HG12 VAL 27 HG13 VAL 27 8.551 7.768 -14.443 7 HG23 VAL 27 HG21 VAL 27 8.276 5.937 -15.762 8 HG22 VAL 27 HG22 VAL 27 7.938 4.339 -15.098 9 HG21 VAL 27 HG23 VAL 27 9.451 5.156 -14.704 No H/Q in entry = 9 In of MODEL 3 1 H SER 28 H SER 28 7.504 4.064 -10.144 2 HA SER 28 HA SER 28 6.758 6.218 -8.605 3 HB2 SER 28 HB2 SER 28 4.584 5.291 -10.390 4 HB3 SER 28 HB3 SER 28 4.139 5.561 -8.706 5 HG SER 28 HG SER 28 4.689 7.666 -8.883 No H/Q in entry = 5 In of MODEL 3 1 H SER 29 H SER 29 7.845 4.881 -7.130 2 HA SER 29 HA SER 29 6.388 2.476 -6.265 3 HB2 SER 29 HB2 SER 29 8.454 1.735 -5.243 4 HB3 SER 29 HB3 SER 29 8.802 2.225 -6.901 5 HG SER 29 HG SER 29 10.249 3.455 -6.012 No H/Q in entry = 5 In of MODEL 3 1 H HIS 30 H HIS 30 5.544 2.324 -4.261 2 HA HIS 30 HA HIS 30 6.159 4.425 -2.306 3 HB2 HIS 30 HB2 HIS 30 3.341 3.487 -2.851 4 HB3 HIS 30 HB3 HIS 30 3.850 4.817 -1.815 5 HD1 HIS 30 HD1 HIS 30 3.222 6.950 -2.876 6 HD2 HIS 30 HD2 HIS 30 4.501 4.158 -5.673 7 HE1 HIS 30 HE1 HIS 30 3.132 8.132 -5.094 8 HE2 HIS 30 HE2 HIS 30 3.997 6.451 -6.759 No H/Q in entry = 8 In of MODEL 3 1 H TYR 31 H TYR 31 5.605 3.864 -0.108 2 HA TYR 31 HA TYR 31 5.618 0.951 0.318 3 HB2 TYR 31 HB2 TYR 31 6.896 3.222 1.808 4 HB3 TYR 31 HB3 TYR 31 6.555 1.704 2.632 5 HD1 TYR 31 HD1 TYR 31 7.739 -0.340 2.011 6 HD2 TYR 31 HD2 TYR 31 8.626 3.368 0.126 7 HE1 TYR 31 HE1 TYR 31 9.828 -1.294 1.136 8 HE2 TYR 31 HE2 TYR 31 10.717 2.425 -0.759 9 HH TYR 31 HH TYR 31 12.297 0.578 -0.174 No H/Q in entry = 9 In of MODEL 3 1 H CYS 32 H CYS 32 4.556 0.190 2.312 2 HA CYS 32 HA CYS 32 2.021 1.579 2.666 3 HB2 CYS 32 HB2 CYS 32 2.959 -1.178 3.469 4 HB3 CYS 32 HB3 CYS 32 1.374 -0.531 3.881 No H/Q in entry = 4 In of MODEL 3 1 H THR 33 H THR 33 1.181 2.143 4.680 2 HA THR 33 HA THR 33 3.211 2.474 6.785 3 HB THR 33 HB THR 33 2.100 4.441 7.489 4 HG1 THR 33 HG1 THR 33 -0.027 3.809 5.726 5 HG22 THR 33 HG21 THR 33 1.782 4.512 4.501 6 HG21 THR 33 HG22 THR 33 3.317 4.725 5.345 7 HG23 THR 33 HG23 THR 33 2.006 5.879 5.593 No H/Q in entry = 7 In of MODEL 3 1 H GLY 34 H GLY 34 1.311 0.174 6.181 2 HA3 GLY 34 HA2 GLY 34 -0.104 -1.244 7.320 3 HA2 GLY 34 HA3 GLY 34 0.856 -0.769 8.712 No H/Q in entry = 3 In of MODEL 3 1 H ARG 35 H ARG 35 -1.168 1.458 6.905 2 HA ARG 35 HA ARG 35 -3.042 1.519 9.176 3 HB2 ARG 35 HB2 ARG 35 -1.658 3.766 7.766 4 HB3 ARG 35 HB3 ARG 35 -3.247 4.034 8.469 5 HG2 ARG 35 HG2 ARG 35 -2.378 3.291 10.651 6 HG3 ARG 35 HG3 ARG 35 -0.778 3.117 9.927 7 HD2 ARG 35 HD2 ARG 35 -0.943 5.235 11.093 8 HD3 ARG 35 HD3 ARG 35 -0.792 5.507 9.358 9 HE ARG 35 HE ARG 35 -3.097 6.068 11.028 10 HH11 ARG 35 HH11 ARG 35 -1.841 5.752 7.782 11 HH12 ARG 35 HH12 ARG 35 -3.113 6.684 7.069 12 HH21 ARG 35 HH21 ARG 35 -4.767 7.293 10.086 13 HH22 ARG 35 HH22 ARG 35 -4.772 7.559 8.374 No H/Q in entry = 13 In of MODEL 3 1 H SER 36 H SER 36 -2.584 2.200 5.741 2 HA SER 36 HA SER 36 -5.379 1.468 5.278 3 HB2 SER 36 HB2 SER 36 -4.944 4.053 5.405 4 HB3 SER 36 HB3 SER 36 -4.270 3.824 3.791 5 HG SER 36 HG SER 36 -6.215 3.591 3.034 No H/Q in entry = 5 In of MODEL 3 1 H CYS 37 H CYS 37 -5.824 1.046 2.952 2 HA CYS 37 HA CYS 37 -3.541 -0.335 1.782 3 HB2 CYS 37 HB2 CYS 37 -6.478 -0.387 1.065 4 HB3 CYS 37 HB3 CYS 37 -5.235 -1.353 0.277 No H/Q in entry = 4 In of MODEL 3 1 H GLU 38 H GLU 38 -4.454 2.711 1.640 2 HA GLU 38 HA GLU 38 -4.319 3.009 -1.269 3 HB2 GLU 38 HB2 GLU 38 -5.215 4.749 0.982 4 HB3 GLU 38 HB3 GLU 38 -4.620 5.525 -0.479 5 HG2 GLU 38 HG2 GLU 38 -6.769 3.433 -0.532 6 HG3 GLU 38 HG3 GLU 38 -7.116 5.147 -0.311 No H/Q in entry = 6 In of MODEL 3 1 H CYS 39 H CYS 39 -2.237 2.823 -1.901 2 HA CYS 39 HA CYS 39 0.025 3.570 -0.457 3 HB2 CYS 39 HB2 CYS 39 -0.264 3.490 -3.469 4 HB3 CYS 39 HB3 CYS 39 1.244 3.400 -2.565 No H/Q in entry = 4 In of MODEL 3 1 HA PRO 40 HA PRO 40 -0.023 8.008 -0.437 2 HB2 PRO 40 HB2 PRO 40 2.928 7.688 -0.704 3 HB3 PRO 40 HB3 PRO 40 1.999 8.625 0.472 4 HG2 PRO 40 HG2 PRO 40 3.129 6.319 1.167 5 HG3 PRO 40 HG3 PRO 40 1.525 6.766 1.777 6 HD2 PRO 40 HD2 PRO 40 2.269 4.810 -0.351 7 HD3 PRO 40 HD3 PRO 40 0.960 4.736 0.845 No H/Q in entry = 7 In of MODEL 3 1 H SER 41 H SER 41 1.174 9.829 -1.689 2 HA SER 41 HA SER 41 1.207 9.058 -4.530 3 HB2 SER 41 HB2 SER 41 0.764 11.574 -4.866 4 HB3 SER 41 HB3 SER 41 -0.558 10.592 -4.236 5 HG SER 41 HG SER 41 1.203 12.231 -2.729 No H/Q in entry = 5 In of MODEL 3 1 H TYR 42 H TYR 42 3.480 8.900 -2.694 2 HA TYR 42 HA TYR 42 5.411 10.200 -4.360 3 HB2 TYR 42 HB2 TYR 42 6.432 11.628 -2.715 4 HB3 TYR 42 HB3 TYR 42 4.725 12.043 -2.810 5 HD1 TYR 42 HD1 TYR 42 7.208 10.152 -0.802 6 HD2 TYR 42 HD2 TYR 42 3.366 11.976 -0.891 7 HE1 TYR 42 HE1 TYR 42 7.008 9.832 1.627 8 HE2 TYR 42 HE2 TYR 42 3.154 11.661 1.539 9 HH TYR 42 HH TYR 42 4.645 11.364 3.495 No H/Q in entry = 9 In of MODEL 3 1 HA PRO 43 HA PRO 43 7.646 6.651 -2.947 2 HB2 PRO 43 HB2 PRO 43 10.131 7.289 -3.783 3 HB3 PRO 43 HB3 PRO 43 8.839 6.856 -4.910 4 HG2 PRO 43 HG2 PRO 43 9.848 9.569 -4.140 5 HG3 PRO 43 HG3 PRO 43 9.439 8.944 -5.748 6 HD2 PRO 43 HD2 PRO 43 7.760 10.518 -4.303 7 HD3 PRO 43 HD3 PRO 43 7.184 9.288 -5.445 No H/Q in entry = 7 In of MODEL 3 1 H GLY 44 H GLY 44 7.879 6.408 -0.800 2 HA3 GLY 44 HA2 GLY 44 9.102 8.385 0.870 3 HA2 GLY 44 HA3 GLY 44 8.569 6.787 1.369 No H/Q in entry = 3 In of MODEL 3 1 H ASN 45 H ASN 45 11.204 8.729 1.053 2 HA ASN 45 HA ASN 45 13.007 6.409 1.076 3 HB2 ASN 45 HB2 ASN 45 12.911 7.992 -1.090 4 HB3 ASN 45 HB3 ASN 45 14.044 8.925 -0.117 5 HD21 ASN 45 HD21 ASN 45 15.958 7.830 0.652 6 HD22 ASN 45 HD22 ASN 45 16.638 6.549 -0.287 No H/Q in entry = 6 In of MODEL 3 1 H GLY 46 H GLY 46 12.666 9.873 1.795 2 HA3 GLY 46 HA2 GLY 46 14.178 9.407 4.275 3 HA2 GLY 46 HA3 GLY 46 14.660 10.719 3.210 No H/Q in entry = 3 In of MODEL 4 1 H1 ALA 1 H3 ALA 1 -12.327 4.802 7.669 2 H2 ALA 1 H2 ALA 1 -12.163 5.841 6.314 3 H3 ALA 1 H1 ALA 1 -12.972 4.336 6.151 4 HA ALA 1 HA ALA 1 -10.903 4.035 5.224 5 HB2 ALA 1 HB1 ALA 1 -8.877 4.509 6.829 6 HB1 ALA 1 HB2 ALA 1 -9.999 5.665 7.545 7 HB3 ALA 1 HB3 ALA 1 -9.571 5.793 5.839 No H/Q in entry = 7 In of MODEL 4 1 H MET 2 H MET 2 -11.985 1.990 5.653 2 HA MET 2 HA MET 2 -10.372 0.285 7.287 3 HB2 MET 2 HB2 MET 2 -13.081 1.115 8.209 4 HB3 MET 2 HB3 MET 2 -12.611 -0.563 8.444 5 HG2 MET 2 HG2 MET 2 -10.446 0.527 9.454 6 HG3 MET 2 HG3 MET 2 -11.519 1.907 9.681 7 HE2 MET 2 HE1 MET 2 -14.394 0.501 10.417 8 HE1 MET 2 HE2 MET 2 -13.600 1.950 11.033 9 HE3 MET 2 HE3 MET 2 -14.157 0.706 12.152 No H/Q in entry = 9 In of MODEL 4 1 H ASP 3 H ASP 3 -11.662 -1.993 7.400 2 HA ASP 3 HA ASP 3 -12.333 -3.803 6.197 3 HB2 ASP 3 HB2 ASP 3 -14.363 -2.123 5.985 4 HB3 ASP 3 HB3 ASP 3 -13.866 -2.080 4.296 No H/Q in entry = 4 In of MODEL 4 1 H CYS 4 H CYS 4 -12.361 -4.766 3.928 2 HA CYS 4 HA CYS 4 -9.859 -4.335 2.721 3 HB2 CYS 4 HB2 CYS 4 -12.307 -5.879 1.919 4 HB3 CYS 4 HB3 CYS 4 -10.933 -5.748 0.827 No H/Q in entry = 4 In of MODEL 4 1 H THR 5 H THR 5 -9.506 -3.806 0.419 2 HA THR 5 HA THR 5 -11.406 -2.231 -1.001 3 HB THR 5 HB THR 5 -9.104 -0.805 0.337 4 HG1 THR 5 HG1 THR 5 -11.913 -0.614 0.549 5 HG22 THR 5 HG21 THR 5 -10.856 0.987 -0.986 6 HG21 THR 5 HG22 THR 5 -10.278 -0.199 -2.156 7 HG23 THR 5 HG23 THR 5 -9.124 0.753 -1.223 No H/Q in entry = 7 In of MODEL 4 1 H THR 6 H THR 6 -10.915 -3.573 -2.715 2 HA THR 6 HA THR 6 -8.514 -4.484 -3.618 3 HB THR 6 HB THR 6 -9.698 -4.009 -5.995 4 HG1 THR 6 HG1 THR 6 -11.356 -2.759 -5.083 5 HG22 THR 6 HG21 THR 6 -11.195 -6.026 -4.513 6 HG21 THR 6 HG22 THR 6 -9.443 -6.189 -4.389 7 HG23 THR 6 HG23 THR 6 -10.217 -6.174 -5.973 No H/Q in entry = 7 In of MODEL 4 1 H GLY 7 H GLY 7 -6.767 -3.139 -3.453 2 HA3 GLY 7 HA2 GLY 7 -6.590 -1.059 -5.503 3 HA2 GLY 7 HA3 GLY 7 -6.293 -0.581 -3.839 No H/Q in entry = 3 In of MODEL 4 1 HA PRO 8 HA PRO 8 -2.252 -1.905 -5.705 2 HB2 PRO 8 HB2 PRO 8 -0.826 0.247 -4.903 3 HB3 PRO 8 HB3 PRO 8 -1.781 0.239 -6.391 4 HG2 PRO 8 HG2 PRO 8 -2.462 1.383 -3.710 5 HG3 PRO 8 HG3 PRO 8 -2.713 2.080 -5.320 6 HD2 PRO 8 HD2 PRO 8 -4.688 0.857 -3.910 7 HD3 PRO 8 HD3 PRO 8 -4.629 0.865 -5.683 No H/Q in entry = 7 In of MODEL 4 1 H CYS 9 H CYS 9 -3.484 -1.385 -2.599 2 HA CYS 9 HA CYS 9 -0.982 -2.289 -1.339 3 HB2 CYS 9 HB2 CYS 9 -3.014 -0.388 -0.544 4 HB3 CYS 9 HB3 CYS 9 -2.805 -1.629 0.686 No H/Q in entry = 4 In of MODEL 4 1 H CYS 10 H CYS 10 -4.419 -2.976 -1.672 2 HA CYS 10 HA CYS 10 -4.091 -5.431 -0.105 3 HB2 CYS 10 HB2 CYS 10 -6.483 -3.846 -0.990 4 HB3 CYS 10 HB3 CYS 10 -6.658 -5.523 -0.488 No H/Q in entry = 4 In of MODEL 4 1 H ARG 11 H ARG 11 -3.544 -7.189 -1.179 2 HA ARG 11 HA ARG 11 -4.562 -7.547 -3.921 3 HB2 ARG 11 HB2 ARG 11 -2.041 -7.314 -3.568 4 HB3 ARG 11 HB3 ARG 11 -2.112 -8.891 -2.794 5 HG2 ARG 11 HG2 ARG 11 -1.605 -9.557 -4.896 6 HG3 ARG 11 HG3 ARG 11 -3.363 -9.517 -5.049 7 HD2 ARG 11 HD2 ARG 11 -2.835 -8.292 -6.887 8 HD3 ARG 11 HD3 ARG 11 -2.852 -6.989 -5.699 9 HE ARG 11 HE ARG 11 -0.280 -7.867 -5.667 10 HH11 ARG 11 HH11 ARG 11 -2.435 -6.768 -8.183 11 HH12 ARG 11 HH12 ARG 11 -1.161 -6.128 -9.167 12 HH21 ARG 11 HH21 ARG 11 1.396 -7.025 -6.959 13 HH22 ARG 11 HH22 ARG 11 1.013 -6.273 -8.472 No H/Q in entry = 13 In of MODEL 4 1 H GLN 12 H GLN 12 -4.698 -8.709 -0.749 2 HA GLN 12 HA GLN 12 -6.058 -11.138 -1.673 3 HB2 GLN 12 HB2 GLN 12 -3.861 -10.931 0.356 4 HB3 GLN 12 HB3 GLN 12 -5.044 -12.228 0.446 5 HG2 GLN 12 HG2 GLN 12 -4.276 -13.254 -1.447 6 HG3 GLN 12 HG3 GLN 12 -3.648 -11.757 -2.134 7 HE21 GLN 12 HE21 GLN 12 -3.100 -13.177 1.052 8 HE22 GLN 12 HE22 GLN 12 -1.390 -13.352 0.878 No H/Q in entry = 8 In of MODEL 4 1 H CYS 13 H CYS 13 -6.611 -8.356 -0.347 2 HA CYS 13 HA CYS 13 -8.399 -7.576 0.853 3 HB2 CYS 13 HB2 CYS 13 -9.264 -10.074 0.359 4 HB3 CYS 13 HB3 CYS 13 -9.063 -10.186 2.104 No H/Q in entry = 4 In of MODEL 4 1 H LYS 14 H LYS 14 -5.728 -7.671 1.789 2 HA LYS 14 HA LYS 14 -6.212 -7.228 4.590 3 HB2 LYS 14 HB2 LYS 14 -5.581 -9.769 4.096 4 HB3 LYS 14 HB3 LYS 14 -3.953 -9.105 4.088 5 HG2 LYS 14 HG2 LYS 14 -4.686 -8.030 6.348 6 HG3 LYS 14 HG3 LYS 14 -5.908 -9.303 6.328 7 HD2 LYS 14 HD2 LYS 14 -4.152 -10.989 6.104 8 HD3 LYS 14 HD3 LYS 14 -2.927 -9.719 6.106 9 HE2 LYS 14 HE2 LYS 14 -4.816 -10.402 8.355 10 HE3 LYS 14 HE3 LYS 14 -3.085 -10.728 8.303 11 HZ3 LYS 14 HZ1 LYS 14 -3.519 -8.774 9.613 12 HZ2 LYS 14 HZ2 LYS 14 -4.365 -8.049 8.341 13 HZ1 LYS 14 HZ3 LYS 14 -2.702 -8.323 8.202 No H/Q in entry = 13 In of MODEL 4 1 H LEU 15 H LEU 15 -5.630 -5.123 3.926 2 HA LEU 15 HA LEU 15 -3.817 -3.905 2.588 3 HB2 LEU 15 HB2 LEU 15 -3.084 -2.582 4.737 4 HB3 LEU 15 HB3 LEU 15 -4.701 -2.442 4.082 5 HG LEU 15 HG LEU 15 -4.486 -2.658 6.604 6 HD13 LEU 15 HD11 LEU 15 -6.602 -3.374 6.659 7 HD12 LEU 15 HD12 LEU 15 -6.226 -4.876 5.816 8 HD11 LEU 15 HD13 LEU 15 -6.464 -3.388 4.901 9 HD21 LEU 15 HD21 LEU 15 -2.800 -4.429 6.635 10 HD23 LEU 15 HD22 LEU 15 -3.954 -5.542 5.903 11 HD22 LEU 15 HD23 LEU 15 -4.253 -4.897 7.516 No H/Q in entry = 11 In of MODEL 4 1 H LYS 16 H LYS 16 -1.773 -4.019 1.995 2 HA LYS 16 HA LYS 16 -0.014 -5.980 2.719 3 HB2 LYS 16 HB2 LYS 16 0.232 -3.361 1.381 4 HB3 LYS 16 HB3 LYS 16 1.729 -4.005 2.041 5 HG2 LYS 16 HG2 LYS 16 1.456 -6.040 0.754 6 HG3 LYS 16 HG3 LYS 16 -0.091 -5.459 0.134 7 HD2 LYS 16 HD2 LYS 16 1.518 -3.387 -0.524 8 HD3 LYS 16 HD3 LYS 16 2.658 -4.730 -0.637 9 HE2 LYS 16 HE2 LYS 16 0.487 -5.758 -1.913 10 HE3 LYS 16 HE3 LYS 16 0.357 -4.050 -2.332 11 HZ2 LYS 16 HZ1 LYS 16 2.336 -6.011 -3.143 12 HZ1 LYS 16 HZ2 LYS 16 2.947 -4.478 -2.772 13 HZ3 LYS 16 HZ3 LYS 16 1.759 -4.649 -3.964 No H/Q in entry = 13 In of MODEL 4 1 HA PRO 17 HA PRO 17 1.513 -5.325 6.804 2 HB2 PRO 17 HB2 PRO 17 4.199 -5.722 5.561 3 HB3 PRO 17 HB3 PRO 17 3.493 -6.497 6.984 4 HG2 PRO 17 HG2 PRO 17 3.639 -7.793 4.663 5 HG3 PRO 17 HG3 PRO 17 2.225 -7.968 5.719 6 HD2 PRO 17 HD2 PRO 17 2.515 -6.455 3.172 7 HD3 PRO 17 HD3 PRO 17 1.094 -7.280 3.842 No H/Q in entry = 7 In of MODEL 4 1 H ALA 18 H ALA 18 1.745 -3.424 7.786 2 HA ALA 18 HA ALA 18 2.398 -1.026 6.595 3 HB1 ALA 18 HB1 ALA 18 2.807 -1.737 9.497 4 HB3 ALA 18 HB2 ALA 18 1.278 -1.236 8.774 5 HB2 ALA 18 HB3 ALA 18 2.637 -0.114 8.830 No H/Q in entry = 5 In of MODEL 4 1 H GLY 19 H GLY 19 4.223 -0.180 5.844 2 HA3 GLY 19 HA2 GLY 19 6.494 0.463 5.999 3 HA2 GLY 19 HA3 GLY 19 6.766 -0.858 7.125 No H/Q in entry = 3 In of MODEL 4 1 H THR 20 H THR 20 4.983 -1.506 4.241 2 HA THR 20 HA THR 20 7.372 -2.677 2.985 3 HB THR 20 HB THR 20 4.645 -3.966 3.225 4 HG1 THR 20 HG1 THR 20 5.831 -5.525 4.424 5 HG23 THR 20 HG21 THR 20 5.158 -5.386 1.615 6 HG22 THR 20 HG22 THR 20 6.726 -5.727 2.348 7 HG21 THR 20 HG23 THR 20 6.551 -4.376 1.228 No H/Q in entry = 7 In of MODEL 4 1 H THR 21 H THR 21 7.462 -2.565 0.760 2 HA THR 21 HA THR 21 6.170 -0.463 -0.512 3 HB THR 21 HB THR 21 6.862 -2.262 -2.549 4 HG1 THR 21 HG1 THR 21 8.569 -3.335 -1.878 5 HG23 THR 21 HG21 THR 21 7.937 -0.437 -3.156 6 HG22 THR 21 HG22 THR 21 9.138 -0.739 -1.900 7 HG21 THR 21 HG23 THR 21 7.721 0.252 -1.547 No H/Q in entry = 7 In of MODEL 4 1 H CYS 22 H CYS 22 4.400 -0.244 -1.772 2 HA CYS 22 HA CYS 22 2.685 -2.609 -2.115 3 HB2 CYS 22 HB2 CYS 22 0.734 -1.309 -1.565 4 HB3 CYS 22 HB3 CYS 22 1.899 -1.136 -0.258 No H/Q in entry = 4 In of MODEL 4 1 H TRP 23 H TRP 23 3.506 0.639 -3.257 2 HA TRP 23 HA TRP 23 2.296 -0.048 -5.848 3 HB2 TRP 23 HB2 TRP 23 1.610 2.058 -4.379 4 HB3 TRP 23 HB3 TRP 23 3.002 2.770 -5.190 5 HD1 TRP 23 HD1 TRP 23 0.756 0.284 -7.013 6 HE1 TRP 23 HE1 TRP 23 -0.467 1.512 -8.915 7 HE3 TRP 23 HE3 TRP 23 2.157 5.073 -5.917 8 HZ2 TRP 23 HZ2 TRP 23 -0.793 4.156 -9.825 9 HZ3 TRP 23 HZ3 TRP 23 1.350 6.897 -7.358 10 HH2 TRP 23 HH2 TRP 23 -0.093 6.443 -9.275 No H/Q in entry = 10 In of MODEL 4 1 H LYS 24 H LYS 24 4.819 -1.055 -5.308 2 HA LYS 24 HA LYS 24 6.911 0.622 -6.235 3 HB2 LYS 24 HB2 LYS 24 7.335 -1.384 -4.892 4 HB3 LYS 24 HB3 LYS 24 6.724 -2.395 -6.194 5 HG2 LYS 24 HG2 LYS 24 8.630 -1.060 -7.525 6 HG3 LYS 24 HG3 LYS 24 9.326 -1.041 -5.903 7 HD2 LYS 24 HD2 LYS 24 9.600 -3.308 -5.845 8 HD3 LYS 24 HD3 LYS 24 8.224 -3.610 -6.908 9 HE2 LYS 24 HE2 LYS 24 10.512 -2.177 -8.103 10 HE3 LYS 24 HE3 LYS 24 10.787 -3.866 -7.679 11 HZ3 LYS 24 HZ1 LYS 24 9.925 -4.189 -9.719 12 HZ2 LYS 24 HZ2 LYS 24 9.081 -2.724 -9.735 13 HZ1 LYS 24 HZ3 LYS 24 8.445 -4.056 -8.909 No H/Q in entry = 13 In of MODEL 4 1 H THR 25 H THR 25 5.443 1.430 -8.066 2 HA THR 25 HA THR 25 5.189 -0.262 -10.371 3 HB THR 25 HB THR 25 3.564 1.531 -9.904 4 HG1 THR 25 HG1 THR 25 3.302 1.547 -11.967 5 HG22 THR 25 HG21 THR 25 5.151 3.717 -10.937 6 HG21 THR 25 HG22 THR 25 5.738 3.131 -9.381 7 HG23 THR 25 HG23 THR 25 4.064 3.657 -9.550 No H/Q in entry = 7 In of MODEL 4 1 H SER 26 H SER 26 5.985 0.730 -12.539 2 HA SER 26 HA SER 26 8.795 0.558 -12.552 3 HB2 SER 26 HB2 SER 26 8.369 1.545 -14.983 4 HB3 SER 26 HB3 SER 26 7.926 -0.112 -14.571 5 HG SER 26 HG SER 26 6.253 1.132 -15.640 No H/Q in entry = 5 In of MODEL 4 1 H VAL 27 H VAL 27 6.682 3.247 -12.104 2 HA VAL 27 HA VAL 27 9.016 5.036 -12.167 3 HB VAL 27 HB VAL 27 7.635 5.412 -14.185 4 HG12 VAL 27 HG11 VAL 27 5.417 6.526 -13.872 5 HG11 VAL 27 HG12 VAL 27 5.494 6.068 -12.171 6 HG13 VAL 27 HG13 VAL 27 5.454 4.823 -13.418 7 HG21 VAL 27 HG21 VAL 27 8.860 7.237 -12.725 8 HG23 VAL 27 HG22 VAL 27 7.215 7.838 -12.516 9 HG22 VAL 27 HG23 VAL 27 7.899 7.682 -14.135 No H/Q in entry = 9 In of MODEL 4 1 H SER 28 H SER 28 7.816 3.689 -9.916 2 HA SER 28 HA SER 28 7.752 5.749 -8.052 3 HB2 SER 28 HB2 SER 28 5.381 5.788 -9.437 4 HB3 SER 28 HB3 SER 28 4.972 4.790 -8.042 5 HG SER 28 HG SER 28 5.682 6.469 -6.700 No H/Q in entry = 5 In of MODEL 4 1 H SER 29 H SER 29 6.724 4.968 -5.899 2 HA SER 29 HA SER 29 6.226 2.262 -5.411 3 HB2 SER 29 HB2 SER 29 8.384 1.617 -4.327 4 HB3 SER 29 HB3 SER 29 8.520 1.834 -6.071 5 HG SER 29 HG SER 29 9.517 3.418 -3.989 No H/Q in entry = 5 In of MODEL 4 1 H HIS 30 H HIS 30 5.015 2.417 -3.661 2 HA HIS 30 HA HIS 30 5.846 4.275 -1.529 3 HB2 HIS 30 HB2 HIS 30 3.001 3.495 -2.184 4 HB3 HIS 30 HB3 HIS 30 3.534 4.729 -1.047 5 HD1 HIS 30 HD1 HIS 30 2.764 6.865 -2.046 6 HD2 HIS 30 HD2 HIS 30 4.554 4.390 -4.860 7 HE1 HIS 30 HE1 HIS 30 2.868 8.217 -4.164 8 HE2 HIS 30 HE2 HIS 30 3.873 6.668 -5.875 No H/Q in entry = 8 In of MODEL 4 1 H TYR 31 H TYR 31 5.203 3.667 0.647 2 HA TYR 31 HA TYR 31 5.222 0.747 0.979 3 HB2 TYR 31 HB2 TYR 31 6.349 3.016 2.543 4 HB3 TYR 31 HB3 TYR 31 5.824 1.594 3.438 5 HD1 TYR 31 HD1 TYR 31 7.838 0.644 4.156 6 HD2 TYR 31 HD2 TYR 31 7.395 1.740 0.069 7 HE1 TYR 31 HE1 TYR 31 9.965 -0.472 3.632 8 HE2 TYR 31 HE2 TYR 31 9.521 0.626 -0.466 9 HH TYR 31 HH TYR 31 11.782 0.017 1.327 No H/Q in entry = 9 In of MODEL 4 1 H CYS 32 H CYS 32 3.532 -0.270 1.864 2 HA CYS 32 HA CYS 32 1.133 1.142 2.429 3 HB2 CYS 32 HB2 CYS 32 1.645 -1.396 1.687 4 HB3 CYS 32 HB3 CYS 32 1.420 -1.640 3.415 No H/Q in entry = 4 In of MODEL 4 1 H THR 33 H THR 33 -0.016 1.237 4.422 2 HA THR 33 HA THR 33 1.775 1.345 6.748 3 HB THR 33 HB THR 33 0.340 2.989 7.685 4 HG1 THR 33 HG1 THR 33 -1.662 3.506 6.701 5 HG23 THR 33 HG21 THR 33 0.222 4.747 6.062 6 HG22 THR 33 HG22 THR 33 0.356 3.589 4.739 7 HG21 THR 33 HG23 THR 33 1.719 3.846 5.828 No H/Q in entry = 7 In of MODEL 4 1 H GLY 34 H GLY 34 0.191 -1.000 5.565 2 HA3 GLY 34 HA2 GLY 34 -1.111 -2.747 6.318 3 HA2 GLY 34 HA3 GLY 34 -0.282 -2.453 7.837 No H/Q in entry = 3 In of MODEL 4 1 H ARG 35 H ARG 35 -2.580 -0.319 6.197 2 HA ARG 35 HA ARG 35 -4.549 -0.868 8.298 3 HB2 ARG 35 HB2 ARG 35 -3.587 1.870 7.468 4 HB3 ARG 35 HB3 ARG 35 -4.992 1.579 8.484 5 HG2 ARG 35 HG2 ARG 35 -2.448 0.352 9.353 6 HG3 ARG 35 HG3 ARG 35 -2.570 2.109 9.462 7 HD2 ARG 35 HD2 ARG 35 -4.600 1.900 10.788 8 HD3 ARG 35 HD3 ARG 35 -4.532 0.145 10.642 9 HE ARG 35 HE ARG 35 -2.169 1.300 11.801 10 HH11 ARG 35 HH11 ARG 35 -5.381 0.100 12.453 11 HH12 ARG 35 HH12 ARG 35 -5.044 -0.261 14.113 12 HH21 ARG 35 HH21 ARG 35 -1.725 0.826 13.983 13 HH22 ARG 35 HH22 ARG 35 -2.969 0.152 14.982 No H/Q in entry = 13 In of MODEL 4 1 H SER 36 H SER 36 -4.044 1.102 5.388 2 HA SER 36 HA SER 36 -6.726 0.288 4.476 3 HB2 SER 36 HB2 SER 36 -6.177 2.794 4.987 4 HB3 SER 36 HB3 SER 36 -5.339 2.738 3.436 5 HG SER 36 HG SER 36 -7.981 2.904 3.938 No H/Q in entry = 5 In of MODEL 4 1 H CYS 37 H CYS 37 -6.905 0.474 1.986 2 HA CYS 37 HA CYS 37 -4.593 -0.945 0.869 3 HB2 CYS 37 HB2 CYS 37 -7.314 -0.803 -0.398 4 HB3 CYS 37 HB3 CYS 37 -6.049 -1.999 -0.650 No H/Q in entry = 4 In of MODEL 4 1 H GLU 38 H GLU 38 -5.153 2.071 1.115 2 HA GLU 38 HA GLU 38 -4.896 2.749 -1.737 3 HB2 GLU 38 HB2 GLU 38 -6.752 3.859 -0.576 4 HB3 GLU 38 HB3 GLU 38 -5.627 4.520 0.603 5 HG2 GLU 38 HG2 GLU 38 -5.603 6.319 -0.706 6 HG3 GLU 38 HG3 GLU 38 -4.541 5.373 -1.747 No H/Q in entry = 6 In of MODEL 4 1 H CYS 39 H CYS 39 -2.786 2.709 -2.254 2 HA CYS 39 HA CYS 39 -0.665 3.242 -0.488 3 HB2 CYS 39 HB2 CYS 39 -0.792 3.263 -3.509 4 HB3 CYS 39 HB3 CYS 39 0.706 3.446 -2.601 No H/Q in entry = 4 In of MODEL 4 1 HA PRO 40 HA PRO 40 -0.773 7.661 -0.057 2 HB2 PRO 40 HB2 PRO 40 2.192 7.362 -0.009 3 HB3 PRO 40 HB3 PRO 40 1.126 8.192 1.130 4 HG2 PRO 40 HG2 PRO 40 2.185 5.830 1.743 5 HG3 PRO 40 HG3 PRO 40 0.517 6.225 2.198 6 HD2 PRO 40 HD2 PRO 40 1.520 4.464 0.007 7 HD3 PRO 40 HD3 PRO 40 0.079 4.288 1.029 No H/Q in entry = 7 In of MODEL 4 1 H SER 41 H SER 41 0.513 9.596 -0.994 2 HA SER 41 HA SER 41 0.928 9.082 -3.864 3 HB2 SER 41 HB2 SER 41 0.429 11.857 -2.949 4 HB3 SER 41 HB3 SER 41 -0.181 11.010 -4.370 5 HG SER 41 HG SER 41 -1.323 11.336 -1.926 No H/Q in entry = 5 In of MODEL 4 1 H TYR 42 H TYR 42 2.956 8.816 -1.790 2 HA TYR 42 HA TYR 42 4.985 10.450 -3.029 3 HB2 TYR 42 HB2 TYR 42 5.786 11.511 -1.019 4 HB3 TYR 42 HB3 TYR 42 4.080 11.902 -1.208 5 HD1 TYR 42 HD1 TYR 42 2.510 11.328 0.465 6 HD2 TYR 42 HD2 TYR 42 6.456 9.750 0.647 7 HE1 TYR 42 HE1 TYR 42 2.067 10.498 2.737 8 HE2 TYR 42 HE2 TYR 42 6.025 8.915 2.918 9 HH TYR 42 HH TYR 42 3.455 8.286 4.191 No H/Q in entry = 9 In of MODEL 4 1 HA PRO 43 HA PRO 43 7.266 6.753 -2.193 2 HB2 PRO 43 HB2 PRO 43 9.787 7.648 -2.570 3 HB3 PRO 43 HB3 PRO 43 8.651 7.427 -3.907 4 HG2 PRO 43 HG2 PRO 43 9.404 9.938 -2.457 5 HG3 PRO 43 HG3 PRO 43 9.206 9.670 -4.199 6 HD2 PRO 43 HD2 PRO 43 7.291 10.826 -2.661 7 HD3 PRO 43 HD3 PRO 43 6.914 9.847 -4.093 No H/Q in entry = 7 In of MODEL 4 1 H GLY 44 H GLY 44 8.063 5.746 -0.431 2 HA3 GLY 44 HA2 GLY 44 8.192 7.032 2.054 3 HA2 GLY 44 HA3 GLY 44 8.817 5.426 1.713 No H/Q in entry = 3 In of MODEL 4 1 H ASN 45 H ASN 45 10.203 6.710 3.521 2 HA ASN 45 HA ASN 45 12.277 7.442 4.100 3 HB2 ASN 45 HB2 ASN 45 12.861 6.530 1.280 4 HB3 ASN 45 HB3 ASN 45 14.107 7.077 2.397 5 HD21 ASN 45 HD21 ASN 45 12.936 4.418 1.116 6 HD22 ASN 45 HD22 ASN 45 13.122 3.300 2.420 No H/Q in entry = 6 In of MODEL 4 1 H GLY 46 H GLY 46 11.331 9.592 4.238 2 HA3 GLY 46 HA2 GLY 46 12.903 11.571 3.081 3 HA2 GLY 46 HA3 GLY 46 11.461 11.437 2.086 No H/Q in entry = 3 In of MODEL 5 1 H1 ALA 1 H3 ALA 1 -12.453 -6.583 10.709 2 H2 ALA 1 H2 ALA 1 -13.068 -8.175 10.527 3 H3 ALA 1 H1 ALA 1 -11.998 -7.526 9.352 4 HA ALA 1 HA ALA 1 -14.033 -7.372 8.377 5 HB1 ALA 1 HB1 ALA 1 -15.535 -7.929 10.064 6 HB3 ALA 1 HB2 ALA 1 -15.945 -6.256 9.687 7 HB2 ALA 1 HB3 ALA 1 -14.984 -6.627 11.118 No H/Q in entry = 7 In of MODEL 5 1 H MET 2 H MET 2 -11.712 -5.637 8.758 2 HA MET 2 HA MET 2 -12.478 -2.937 9.011 3 HB2 MET 2 HB2 MET 2 -10.167 -3.925 7.347 4 HB3 MET 2 HB3 MET 2 -10.313 -2.391 8.195 5 HG2 MET 2 HG2 MET 2 -10.524 -4.035 10.280 6 HG3 MET 2 HG3 MET 2 -9.572 -5.064 9.212 7 HE2 MET 2 HE1 MET 2 -9.124 -2.275 11.978 8 HE1 MET 2 HE2 MET 2 -10.016 -1.593 10.617 9 HE3 MET 2 HE3 MET 2 -8.389 -1.019 10.982 No H/Q in entry = 9 In of MODEL 5 1 H ASP 3 H ASP 3 -11.929 -1.402 7.034 2 HA ASP 3 HA ASP 3 -13.706 -2.265 4.861 3 HB2 ASP 3 HB2 ASP 3 -13.075 0.378 6.097 4 HB3 ASP 3 HB3 ASP 3 -13.541 0.343 4.399 No H/Q in entry = 4 In of MODEL 5 1 H CYS 4 H CYS 4 -11.941 -3.481 3.892 2 HA CYS 4 HA CYS 4 -9.514 -2.399 3.050 3 HB2 CYS 4 HB2 CYS 4 -9.635 -4.182 1.250 4 HB3 CYS 4 HB3 CYS 4 -9.718 -4.720 2.921 No H/Q in entry = 4 In of MODEL 5 1 H THR 5 H THR 5 -8.806 -1.514 1.121 2 HA THR 5 HA THR 5 -10.912 -0.368 -0.587 3 HB THR 5 HB THR 5 -8.203 0.780 0.087 4 HG1 THR 5 HG1 THR 5 -9.209 1.665 1.677 5 HG23 THR 5 HG21 THR 5 -8.653 1.598 -2.048 6 HG22 THR 5 HG22 THR 5 -9.224 2.862 -0.959 7 HG21 THR 5 HG23 THR 5 -10.377 1.764 -1.718 No H/Q in entry = 7 In of MODEL 5 1 H THR 6 H THR 6 -10.947 -1.822 -2.242 2 HA THR 6 HA THR 6 -8.944 -3.328 -3.313 3 HB THR 6 HB THR 6 -10.288 -2.836 -5.570 4 HG1 THR 6 HG1 THR 6 -12.407 -2.204 -5.036 5 HG21 THR 6 HG21 THR 6 -10.533 -4.713 -3.497 6 HG23 THR 6 HG22 THR 6 -11.105 -4.842 -5.161 7 HG22 THR 6 HG23 THR 6 -12.166 -4.192 -3.911 No H/Q in entry = 7 In of MODEL 5 1 H GLY 7 H GLY 7 -6.942 -2.402 -3.487 2 HA3 GLY 7 HA2 GLY 7 -6.486 -0.800 -5.840 3 HA2 GLY 7 HA3 GLY 7 -6.177 0.059 -4.339 No H/Q in entry = 3 In of MODEL 5 1 HA PRO 8 HA PRO 8 -2.230 -2.013 -5.556 2 HB2 PRO 8 HB2 PRO 8 -0.633 0.045 -4.755 3 HB3 PRO 8 HB3 PRO 8 -1.360 -0.054 -6.362 4 HG2 PRO 8 HG2 PRO 8 -2.238 1.517 -3.979 5 HG3 PRO 8 HG3 PRO 8 -2.212 1.990 -5.685 6 HD2 PRO 8 HD2 PRO 8 -4.472 1.209 -4.401 7 HD3 PRO 8 HD3 PRO 8 -4.203 0.936 -6.135 No H/Q in entry = 7 In of MODEL 5 1 H CYS 9 H CYS 9 -2.513 0.085 -2.659 2 HA CYS 9 HA CYS 9 -0.699 -1.372 -1.088 3 HB2 CYS 9 HB2 CYS 9 -2.479 0.857 -0.723 4 HB3 CYS 9 HB3 CYS 9 -2.607 -0.227 0.656 No H/Q in entry = 4 In of MODEL 5 1 H CYS 10 H CYS 10 -4.093 -1.835 -1.741 2 HA CYS 10 HA CYS 10 -4.445 -3.766 0.378 3 HB2 CYS 10 HB2 CYS 10 -6.154 -2.172 -1.130 4 HB3 CYS 10 HB3 CYS 10 -6.486 -3.805 -1.695 No H/Q in entry = 4 In of MODEL 5 1 H ARG 11 H ARG 11 -4.398 -5.943 0.221 2 HA ARG 11 HA ARG 11 -3.384 -7.066 -2.276 3 HB2 ARG 11 HB2 ARG 11 -2.162 -7.593 -0.217 4 HB3 ARG 11 HB3 ARG 11 -3.619 -8.287 0.481 5 HG2 ARG 11 HG2 ARG 11 -3.455 -9.749 -1.763 6 HG3 ARG 11 HG3 ARG 11 -1.744 -9.404 -1.498 7 HD2 ARG 11 HD2 ARG 11 -3.594 -10.540 0.593 8 HD3 ARG 11 HD3 ARG 11 -2.543 -11.514 -0.435 9 HE ARG 11 HE ARG 11 -1.773 -9.960 1.853 10 HH11 ARG 11 HH11 ARG 11 -0.671 -11.344 -1.155 11 HH12 ARG 11 HH12 ARG 11 0.988 -11.402 -0.665 12 HH21 ARG 11 HH21 ARG 11 0.409 -10.035 2.500 13 HH22 ARG 11 HH22 ARG 11 1.602 -10.659 1.410 No H/Q in entry = 13 In of MODEL 5 1 H GLN 12 H GLN 12 -5.580 -8.334 0.212 2 HA GLN 12 HA GLN 12 -7.380 -9.210 -1.950 3 HB2 GLN 12 HB2 GLN 12 -6.558 -10.592 0.591 4 HB3 GLN 12 HB3 GLN 12 -8.052 -11.015 -0.233 5 HG2 GLN 12 HG2 GLN 12 -6.289 -11.116 -2.285 6 HG3 GLN 12 HG3 GLN 12 -5.271 -11.616 -0.934 7 HE21 GLN 12 HE21 GLN 12 -5.489 -13.615 -0.118 8 HE22 GLN 12 HE22 GLN 12 -6.645 -14.777 -0.663 No H/Q in entry = 8 In of MODEL 5 1 H CYS 13 H CYS 13 -7.051 -7.635 1.117 2 HA CYS 13 HA CYS 13 -9.184 -6.036 1.094 3 HB2 CYS 13 HB2 CYS 13 -10.691 -7.973 0.871 4 HB3 CYS 13 HB3 CYS 13 -10.053 -8.647 2.365 No H/Q in entry = 4 In of MODEL 5 1 H LYS 14 H LYS 14 -6.697 -5.925 2.115 2 HA LYS 14 HA LYS 14 -7.162 -5.087 4.797 3 HB2 LYS 14 HB2 LYS 14 -6.694 -7.727 4.715 4 HB3 LYS 14 HB3 LYS 14 -5.032 -7.154 4.735 5 HG2 LYS 14 HG2 LYS 14 -5.169 -6.397 6.865 6 HG3 LYS 14 HG3 LYS 14 -6.877 -5.973 6.722 7 HD2 LYS 14 HD2 LYS 14 -5.922 -8.825 6.783 8 HD3 LYS 14 HD3 LYS 14 -6.300 -7.923 8.252 9 HE2 LYS 14 HE2 LYS 14 -8.566 -7.658 7.614 10 HE3 LYS 14 HE3 LYS 14 -8.241 -8.210 5.971 11 HZ2 LYS 14 HZ1 LYS 14 -9.333 -9.883 7.418 12 HZ1 LYS 14 HZ2 LYS 14 -7.940 -9.923 8.375 13 HZ3 LYS 14 HZ3 LYS 14 -7.867 -10.411 6.758 No H/Q in entry = 13 In of MODEL 5 1 H LEU 15 H LEU 15 -5.885 -3.409 5.176 2 HA LEU 15 HA LEU 15 -4.147 -2.285 3.379 3 HB2 LEU 15 HB2 LEU 15 -3.433 -1.901 6.231 4 HB3 LEU 15 HB3 LEU 15 -3.652 -0.715 4.962 5 HG LEU 15 HG LEU 15 -5.825 -2.084 6.546 6 HD12 LEU 15 HD11 LEU 15 -5.659 0.837 6.437 7 HD11 LEU 15 HD12 LEU 15 -4.300 0.054 7.245 8 HD13 LEU 15 HD13 LEU 15 -5.947 -0.239 7.805 9 HD23 LEU 15 HD21 LEU 15 -7.122 -0.179 5.195 10 HD22 LEU 15 HD22 LEU 15 -6.967 -1.834 4.605 11 HD21 LEU 15 HD23 LEU 15 -5.886 -0.578 4.002 No H/Q in entry = 11 In of MODEL 5 1 H LYS 16 H LYS 16 -2.301 -3.000 2.536 2 HA LYS 16 HA LYS 16 -0.857 -5.197 3.358 3 HB2 LYS 16 HB2 LYS 16 -0.326 -2.887 1.596 4 HB3 LYS 16 HB3 LYS 16 1.104 -3.717 2.192 5 HG2 LYS 16 HG2 LYS 16 0.426 -5.771 1.219 6 HG3 LYS 16 HG3 LYS 16 -1.177 -5.135 0.843 7 HD2 LYS 16 HD2 LYS 16 0.128 -3.378 -0.553 8 HD3 LYS 16 HD3 LYS 16 1.451 -4.543 -0.463 9 HE2 LYS 16 HE2 LYS 16 -1.321 -5.134 -1.495 10 HE3 LYS 16 HE3 LYS 16 0.086 -4.799 -2.503 11 HZ2 LYS 16 HZ1 LYS 16 -0.431 -7.199 -2.193 12 HZ1 LYS 16 HZ2 LYS 16 -0.036 -7.034 -0.557 13 HZ3 LYS 16 HZ3 LYS 16 1.141 -6.767 -1.741 No H/Q in entry = 13 In of MODEL 5 1 HA PRO 17 HA PRO 17 1.270 -4.175 7.086 2 HB2 PRO 17 HB2 PRO 17 3.726 -5.359 6.470 3 HB3 PRO 17 HB3 PRO 17 2.348 -6.165 7.224 4 HG2 PRO 17 HG2 PRO 17 3.214 -6.155 4.370 5 HG3 PRO 17 HG3 PRO 17 2.502 -7.468 5.326 6 HD2 PRO 17 HD2 PRO 17 1.052 -6.109 3.532 7 HD3 PRO 17 HD3 PRO 17 0.343 -6.648 5.070 No H/Q in entry = 7 In of MODEL 5 1 H ALA 18 H ALA 18 2.055 -2.237 7.581 2 HA ALA 18 HA ALA 18 3.079 -0.341 5.918 3 HB1 ALA 18 HB1 ALA 18 3.764 -0.764 8.824 4 HB3 ALA 18 HB2 ALA 18 2.424 0.182 8.178 5 HB2 ALA 18 HB3 ALA 18 4.084 0.715 7.919 No H/Q in entry = 5 In of MODEL 5 1 H GLY 19 H GLY 19 5.264 0.566 5.696 2 HA3 GLY 19 HA2 GLY 19 7.479 0.383 5.120 3 HA2 GLY 19 HA3 GLY 19 7.596 -0.876 6.342 No H/Q in entry = 3 In of MODEL 5 1 H THR 20 H THR 20 5.312 -1.242 3.768 2 HA THR 20 HA THR 20 7.114 -3.156 2.439 3 HB THR 20 HB THR 20 4.134 -3.482 2.848 4 HG1 THR 20 HG1 THR 20 4.589 -4.640 4.547 5 HG23 THR 20 HG21 THR 20 4.182 -5.418 1.695 6 HG22 THR 20 HG22 THR 20 5.860 -5.759 2.115 7 HG21 THR 20 HG23 THR 20 5.488 -4.592 0.846 No H/Q in entry = 7 In of MODEL 5 1 H THR 21 H THR 21 7.397 -2.795 0.338 2 HA THR 21 HA THR 21 6.434 -0.587 -1.003 3 HB THR 21 HB THR 21 6.925 -2.689 -2.901 4 HG1 THR 21 HG1 THR 21 8.788 -3.522 -2.150 5 HG22 THR 21 HG21 THR 21 9.123 -1.339 -3.104 6 HG21 THR 21 HG22 THR 21 8.309 -0.202 -2.028 7 HG23 THR 21 HG23 THR 21 7.594 -0.605 -3.589 No H/Q in entry = 7 In of MODEL 5 1 H CYS 22 H CYS 22 4.415 -0.073 -1.480 2 HA CYS 22 HA CYS 22 2.491 -2.195 -2.076 3 HB2 CYS 22 HB2 CYS 22 0.800 -0.343 -1.873 4 HB3 CYS 22 HB3 CYS 22 1.711 -0.674 -0.404 No H/Q in entry = 4 In of MODEL 5 1 H TRP 23 H TRP 23 4.589 -1.182 -3.971 2 HA TRP 23 HA TRP 23 2.928 -1.108 -6.275 3 HB2 TRP 23 HB2 TRP 23 3.146 1.343 -5.157 4 HB3 TRP 23 HB3 TRP 23 4.550 1.359 -6.219 5 HD1 TRP 23 HD1 TRP 23 2.488 -0.682 -8.175 6 HE1 TRP 23 HE1 TRP 23 1.027 0.628 -9.840 7 HE3 TRP 23 HE3 TRP 23 2.837 3.957 -6.077 8 HZ2 TRP 23 HZ2 TRP 23 0.139 3.274 -10.208 9 HZ3 TRP 23 HZ3 TRP 23 1.659 5.830 -7.152 10 HH2 TRP 23 HH2 TRP 23 0.341 5.493 -9.177 No H/Q in entry = 10 In of MODEL 5 1 H LYS 24 H LYS 24 6.078 0.399 -5.651 2 HA LYS 24 HA LYS 24 8.152 -0.008 -6.498 3 HB2 LYS 24 HB2 LYS 24 7.824 -2.176 -5.328 4 HB3 LYS 24 HB3 LYS 24 7.143 -2.843 -6.806 5 HG2 LYS 24 HG2 LYS 24 9.176 -2.906 -7.877 6 HG3 LYS 24 HG3 LYS 24 9.866 -1.632 -6.870 7 HD2 LYS 24 HD2 LYS 24 9.373 -3.527 -5.005 8 HD3 LYS 24 HD3 LYS 24 9.710 -4.538 -6.412 9 HE2 LYS 24 HE2 LYS 24 11.836 -3.403 -6.740 10 HE3 LYS 24 HE3 LYS 24 11.494 -2.337 -5.377 11 HZ1 LYS 24 HZ1 LYS 24 11.225 -4.711 -4.218 12 HZ3 LYS 24 HZ2 LYS 24 12.692 -3.871 -4.275 13 HZ2 LYS 24 HZ3 LYS 24 12.380 -5.103 -5.391 No H/Q in entry = 13 In of MODEL 5 1 H THR 25 H THR 25 5.919 0.751 -8.254 2 HA THR 25 HA THR 25 5.886 -0.538 -10.703 3 HB THR 25 HB THR 25 5.635 2.422 -10.117 4 HG1 THR 25 HG1 THR 25 3.743 1.909 -9.430 5 HG23 THR 25 HG21 THR 25 4.446 2.673 -12.162 6 HG22 THR 25 HG22 THR 25 4.573 0.948 -12.511 7 HG21 THR 25 HG23 THR 25 6.017 1.960 -12.528 No H/Q in entry = 7 In of MODEL 5 1 H SER 26 H SER 26 6.916 -0.014 -12.732 2 HA SER 26 HA SER 26 9.752 0.341 -12.436 3 HB2 SER 26 HB2 SER 26 8.712 -1.266 -14.056 4 HB3 SER 26 HB3 SER 26 8.154 0.118 -14.997 5 HG SER 26 HG SER 26 10.197 -0.825 -15.681 No H/Q in entry = 5 In of MODEL 5 1 H VAL 27 H VAL 27 8.892 2.605 -11.498 2 HA VAL 27 HA VAL 27 10.126 4.623 -12.877 3 HB VAL 27 HB VAL 27 8.411 4.409 -14.623 4 HG12 VAL 27 HG11 VAL 27 6.236 5.477 -12.962 5 HG11 VAL 27 HG12 VAL 27 6.682 3.804 -12.628 6 HG13 VAL 27 HG13 VAL 27 6.197 4.278 -14.255 7 HG23 VAL 27 HG21 VAL 27 7.880 6.948 -13.104 8 HG22 VAL 27 HG22 VAL 27 7.899 6.698 -14.850 9 HG21 VAL 27 HG23 VAL 27 9.405 6.639 -13.935 No H/Q in entry = 9 In of MODEL 5 1 H SER 28 H SER 28 7.453 3.710 -10.815 2 HA SER 28 HA SER 28 8.221 5.821 -8.937 3 HB2 SER 28 HB2 SER 28 6.105 6.321 -10.427 4 HB3 SER 28 HB3 SER 28 5.309 5.224 -9.299 5 HG SER 28 HG SER 28 6.477 7.733 -8.827 No H/Q in entry = 5 In of MODEL 5 1 H SER 29 H SER 29 9.021 4.564 -7.345 2 HA SER 29 HA SER 29 7.507 2.197 -6.505 3 HB2 SER 29 HB2 SER 29 9.810 1.684 -6.814 4 HB3 SER 29 HB3 SER 29 10.326 3.132 -5.950 5 HG SER 29 HG SER 29 9.151 0.785 -4.897 No H/Q in entry = 5 In of MODEL 5 1 H HIS 30 H HIS 30 6.359 2.162 -4.678 2 HA HIS 30 HA HIS 30 6.745 4.353 -2.747 3 HB2 HIS 30 HB2 HIS 30 4.089 3.130 -3.498 4 HB3 HIS 30 HB3 HIS 30 4.358 4.520 -2.450 5 HD1 HIS 30 HD1 HIS 30 3.471 6.480 -3.689 6 HD2 HIS 30 HD2 HIS 30 5.644 3.941 -6.154 7 HE1 HIS 30 HE1 HIS 30 3.554 7.622 -5.930 8 HE2 HIS 30 HE2 HIS 30 4.750 6.000 -7.432 No H/Q in entry = 8 In of MODEL 5 1 H TYR 31 H TYR 31 5.086 3.657 -0.762 2 HA TYR 31 HA TYR 31 5.489 0.859 -0.077 3 HB2 TYR 31 HB2 TYR 31 6.990 3.112 1.147 4 HB3 TYR 31 HB3 TYR 31 6.389 1.868 2.238 5 HD1 TYR 31 HD1 TYR 31 7.323 -0.349 2.227 6 HD2 TYR 31 HD2 TYR 31 8.668 2.569 -0.560 7 HE1 TYR 31 HE1 TYR 31 9.248 -1.773 1.676 8 HE2 TYR 31 HE2 TYR 31 10.598 1.152 -1.121 9 HH TYR 31 HH TYR 31 11.903 -0.645 -0.165 No H/Q in entry = 9 In of MODEL 5 1 H CYS 32 H CYS 32 4.029 0.088 1.407 2 HA CYS 32 HA CYS 32 1.723 1.729 1.908 3 HB2 CYS 32 HB2 CYS 32 2.054 -0.940 1.523 4 HB3 CYS 32 HB3 CYS 32 1.927 -0.882 3.276 No H/Q in entry = 4 In of MODEL 5 1 H THR 33 H THR 33 0.914 2.382 3.906 2 HA THR 33 HA THR 33 2.950 2.600 6.003 3 HB THR 33 HB THR 33 1.812 4.515 6.791 4 HG1 THR 33 HG1 THR 33 -0.272 4.362 6.829 5 HG21 THR 33 HG21 THR 33 1.483 4.564 3.801 6 HG23 THR 33 HG22 THR 33 2.946 4.985 4.690 7 HG22 THR 33 HG23 THR 33 1.492 5.967 4.870 No H/Q in entry = 7 In of MODEL 5 1 H GLY 34 H GLY 34 0.982 0.293 5.394 2 HA3 GLY 34 HA2 GLY 34 -0.353 -1.166 6.575 3 HA2 GLY 34 HA3 GLY 34 0.708 -0.753 7.912 No H/Q in entry = 3 In of MODEL 5 1 H ARG 35 H ARG 35 -1.314 1.659 6.421 2 HA ARG 35 HA ARG 35 -3.298 1.424 8.556 3 HB2 ARG 35 HB2 ARG 35 -1.266 3.148 8.919 4 HB3 ARG 35 HB3 ARG 35 -2.349 4.176 7.991 5 HG2 ARG 35 HG2 ARG 35 -2.932 4.638 10.180 6 HG3 ARG 35 HG3 ARG 35 -4.142 3.450 9.692 7 HD2 ARG 35 HD2 ARG 35 -3.350 1.871 11.099 8 HD3 ARG 35 HD3 ARG 35 -1.671 2.351 10.859 9 HE ARG 35 HE ARG 35 -3.459 3.260 12.917 10 HH11 ARG 35 HH11 ARG 35 -0.598 4.026 11.070 11 HH12 ARG 35 HH12 ARG 35 0.041 5.099 12.270 12 HH21 ARG 35 HH21 ARG 35 -2.620 4.670 14.496 13 HH22 ARG 35 HH22 ARG 35 -1.106 5.464 14.215 No H/Q in entry = 13 In of MODEL 5 1 H SER 36 H SER 36 -3.053 1.178 5.510 2 HA SER 36 HA SER 36 -5.631 2.060 4.866 3 HB2 SER 36 HB2 SER 36 -4.062 4.235 4.935 4 HB3 SER 36 HB3 SER 36 -3.731 3.713 3.284 5 HG SER 36 HG SER 36 -6.216 4.407 4.441 No H/Q in entry = 5 In of MODEL 5 1 H CYS 37 H CYS 37 -6.214 1.586 2.650 2 HA CYS 37 HA CYS 37 -4.388 -0.380 1.466 3 HB2 CYS 37 HB2 CYS 37 -7.336 -0.081 1.591 4 HB3 CYS 37 HB3 CYS 37 -6.679 -0.764 0.108 No H/Q in entry = 4 In of MODEL 5 1 H GLU 38 H GLU 38 -4.502 2.686 1.159 2 HA GLU 38 HA GLU 38 -4.644 2.734 -1.784 3 HB2 GLU 38 HB2 GLU 38 -5.012 5.005 0.177 4 HB3 GLU 38 HB3 GLU 38 -5.024 5.171 -1.573 5 HG2 GLU 38 HG2 GLU 38 -6.901 3.252 -1.229 6 HG3 GLU 38 HG3 GLU 38 -7.102 4.193 0.248 No H/Q in entry = 6 In of MODEL 5 1 H CYS 39 H CYS 39 -2.546 2.163 -2.231 2 HA CYS 39 HA CYS 39 -0.219 2.942 -0.984 3 HB2 CYS 39 HB2 CYS 39 -0.485 1.270 -2.863 4 HB3 CYS 39 HB3 CYS 39 -0.507 2.633 -3.976 No H/Q in entry = 4 In of MODEL 5 1 HA PRO 40 HA PRO 40 -0.574 7.444 -1.440 2 HB2 PRO 40 HB2 PRO 40 2.272 7.067 -0.598 3 HB3 PRO 40 HB3 PRO 40 1.074 8.233 -0.022 4 HG2 PRO 40 HG2 PRO 40 1.667 6.081 1.424 5 HG3 PRO 40 HG3 PRO 40 -0.001 6.672 1.314 6 HD2 PRO 40 HD2 PRO 40 1.255 4.297 0.039 7 HD3 PRO 40 HD3 PRO 40 -0.420 4.541 0.572 No H/Q in entry = 7 In of MODEL 5 1 H SER 41 H SER 41 0.659 9.092 -2.634 2 HA SER 41 HA SER 41 1.783 7.945 -5.081 3 HB2 SER 41 HB2 SER 41 0.789 10.745 -4.497 4 HB3 SER 41 HB3 SER 41 1.386 10.184 -6.059 5 HG SER 41 HG SER 41 -1.062 9.897 -4.971 No H/Q in entry = 5 In of MODEL 5 1 H TYR 42 H TYR 42 3.316 8.136 -2.593 2 HA TYR 42 HA TYR 42 5.553 9.710 -3.648 3 HB2 TYR 42 HB2 TYR 42 6.079 10.614 -1.465 4 HB3 TYR 42 HB3 TYR 42 4.418 11.033 -1.871 5 HD1 TYR 42 HD1 TYR 42 2.651 10.439 -0.441 6 HD2 TYR 42 HD2 TYR 42 6.475 8.656 0.105 7 HE1 TYR 42 HE1 TYR 42 1.884 9.458 1.680 8 HE2 TYR 42 HE2 TYR 42 5.719 7.669 2.226 9 HH TYR 42 HH TYR 42 3.742 8.415 4.002 No H/Q in entry = 9 In of MODEL 5 1 HA PRO 43 HA PRO 43 7.828 6.025 -2.767 2 HB2 PRO 43 HB2 PRO 43 10.342 7.005 -2.677 3 HB3 PRO 43 HB3 PRO 43 9.428 6.886 -4.186 4 HG2 PRO 43 HG2 PRO 43 9.871 9.266 -2.422 5 HG3 PRO 43 HG3 PRO 43 9.942 9.156 -4.191 6 HD2 PRO 43 HD2 PRO 43 7.781 10.123 -2.857 7 HD3 PRO 43 HD3 PRO 43 7.655 9.283 -4.415 No H/Q in entry = 7 In of MODEL 5 1 H GLY 44 H GLY 44 8.720 4.889 -1.069 2 HA3 GLY 44 HA2 GLY 44 9.435 4.440 1.074 3 HA2 GLY 44 HA3 GLY 44 9.845 6.142 1.235 No H/Q in entry = 3 In of MODEL 5 1 H ASN 45 H ASN 45 9.051 5.959 3.421 2 HA ASN 45 HA ASN 45 6.121 6.212 3.536 3 HB2 ASN 45 HB2 ASN 45 6.822 4.035 4.476 4 HB3 ASN 45 HB3 ASN 45 7.866 4.876 5.617 5 HD21 ASN 45 HD21 ASN 45 6.728 3.926 7.335 6 HD22 ASN 45 HD22 ASN 45 5.172 4.504 7.812 No H/Q in entry = 6 In of MODEL 5 1 H GLY 46 H GLY 46 5.346 7.467 5.404 2 HA3 GLY 46 HA2 GLY 46 7.121 9.745 5.858 3 HA2 GLY 46 HA3 GLY 46 5.390 9.704 6.153 No H/Q in entry = 3 In of MODEL 6 1 H1 ALA 1 H3 ALA 1 -20.127 -6.827 7.783 2 H2 ALA 1 H2 ALA 1 -21.466 -6.594 8.832 3 H3 ALA 1 H1 ALA 1 -21.478 -5.911 7.258 4 HA ALA 1 HA ALA 1 -21.008 -4.168 8.637 5 HB1 ALA 1 HB1 ALA 1 -19.145 -4.341 10.327 6 HB3 ALA 1 HB2 ALA 1 -19.168 -6.082 10.049 7 HB2 ALA 1 HB3 ALA 1 -20.598 -5.273 10.689 No H/Q in entry = 7 In of MODEL 6 1 H MET 2 H MET 2 -17.949 -5.961 8.383 2 HA MET 2 HA MET 2 -16.791 -3.783 6.865 3 HB2 MET 2 HB2 MET 2 -15.643 -6.382 7.890 4 HB3 MET 2 HB3 MET 2 -14.713 -5.192 6.989 5 HG2 MET 2 HG2 MET 2 -16.163 -4.165 9.332 6 HG3 MET 2 HG3 MET 2 -14.851 -5.292 9.673 7 HE1 MET 2 HE1 MET 2 -15.877 -2.185 7.653 8 HE3 MET 2 HE2 MET 2 -14.730 -2.844 6.487 9 HE2 MET 2 HE3 MET 2 -14.355 -1.349 7.345 No H/Q in entry = 9 In of MODEL 6 1 H ASP 3 H ASP 3 -15.747 -4.055 4.821 2 HA ASP 3 HA ASP 3 -16.669 -6.363 3.252 3 HB2 ASP 3 HB2 ASP 3 -18.081 -4.257 2.908 4 HB3 ASP 3 HB3 ASP 3 -16.658 -3.560 2.139 No H/Q in entry = 4 In of MODEL 6 1 H CYS 4 H CYS 4 -14.104 -5.839 4.453 2 HA CYS 4 HA CYS 4 -11.889 -5.972 3.949 3 HB2 CYS 4 HB2 CYS 4 -13.167 -6.847 1.384 4 HB3 CYS 4 HB3 CYS 4 -11.424 -6.617 1.453 No H/Q in entry = 4 In of MODEL 6 1 H THR 5 H THR 5 -10.183 -5.110 2.284 2 HA THR 5 HA THR 5 -10.986 -2.499 1.228 3 HB THR 5 HB THR 5 -8.377 -2.553 2.612 4 HG1 THR 5 HG1 THR 5 -9.140 -3.103 4.466 5 HG23 THR 5 HG21 THR 5 -8.763 -0.339 3.045 6 HG22 THR 5 HG22 THR 5 -10.516 -0.537 3.073 7 HG21 THR 5 HG23 THR 5 -9.651 -0.552 1.536 No H/Q in entry = 7 In of MODEL 6 1 H THR 6 H THR 6 -10.579 -2.801 -0.880 2 HA THR 6 HA THR 6 -8.245 -4.310 -1.731 3 HB THR 6 HB THR 6 -9.184 -3.895 -4.030 4 HG1 THR 6 HG1 THR 6 -10.365 -1.967 -3.301 5 HG22 THR 6 HG21 THR 6 -11.177 -5.310 -3.782 6 HG21 THR 6 HG22 THR 6 -11.049 -5.145 -2.030 7 HG23 THR 6 HG23 THR 6 -9.769 -5.953 -2.935 No H/Q in entry = 7 In of MODEL 6 1 H GLY 7 H GLY 7 -6.806 -3.455 -3.409 2 HA3 GLY 7 HA2 GLY 7 -6.369 -1.117 -4.493 3 HA2 GLY 7 HA3 GLY 7 -6.120 -0.667 -2.815 No H/Q in entry = 3 In of MODEL 6 1 HA PRO 8 HA PRO 8 -2.112 -2.231 -4.694 2 HB2 PRO 8 HB2 PRO 8 -0.646 0.015 -4.331 3 HB3 PRO 8 HB3 PRO 8 -1.631 -0.257 -5.771 4 HG2 PRO 8 HG2 PRO 8 -2.240 1.378 -3.342 5 HG3 PRO 8 HG3 PRO 8 -2.530 1.757 -5.049 6 HD2 PRO 8 HD2 PRO 8 -4.474 0.846 -3.379 7 HD3 PRO 8 HD3 PRO 8 -4.465 0.520 -5.123 No H/Q in entry = 7 In of MODEL 6 1 H CYS 9 H CYS 9 -2.711 -0.248 -1.813 2 HA CYS 9 HA CYS 9 -0.495 -1.569 -0.426 3 HB2 CYS 9 HB2 CYS 9 -0.678 0.900 -0.283 4 HB3 CYS 9 HB3 CYS 9 -2.244 0.722 0.494 No H/Q in entry = 4 In of MODEL 6 1 H CYS 10 H CYS 10 -2.655 -3.222 -1.011 2 HA CYS 10 HA CYS 10 -3.499 -3.932 1.682 3 HB2 CYS 10 HB2 CYS 10 -5.316 -3.066 -0.498 4 HB3 CYS 10 HB3 CYS 10 -5.822 -4.465 0.442 No H/Q in entry = 4 In of MODEL 6 1 H ARG 11 H ARG 11 -3.899 -6.114 1.984 2 HA ARG 11 HA ARG 11 -2.777 -7.836 -0.071 3 HB2 ARG 11 HB2 ARG 11 -2.053 -8.020 2.304 4 HB3 ARG 11 HB3 ARG 11 -3.680 -8.534 2.728 5 HG2 ARG 11 HG2 ARG 11 -2.820 -10.589 2.488 6 HG3 ARG 11 HG3 ARG 11 -3.110 -10.301 0.772 7 HD2 ARG 11 HD2 ARG 11 -0.911 -10.096 0.300 8 HD3 ARG 11 HD3 ARG 11 -0.553 -9.284 1.823 9 HE ARG 11 HE ARG 11 0.097 -11.298 2.653 10 HH11 ARG 11 HH11 ARG 11 -2.105 -11.882 0.009 11 HH12 ARG 11 HH12 ARG 11 -1.930 -13.603 0.080 12 HH21 ARG 11 HH21 ARG 11 0.328 -13.562 2.747 13 HH22 ARG 11 HH22 ARG 11 -0.550 -14.557 1.634 No H/Q in entry = 13 In of MODEL 6 1 H GLN 12 H GLN 12 -5.113 -6.901 -0.997 2 HA GLN 12 HA GLN 12 -6.983 -7.651 -2.057 3 HB2 GLN 12 HB2 GLN 12 -5.581 -9.932 -1.747 4 HB3 GLN 12 HB3 GLN 12 -6.994 -10.318 -0.775 5 HG2 GLN 12 HG2 GLN 12 -7.231 -9.282 -3.578 6 HG3 GLN 12 HG3 GLN 12 -7.024 -10.997 -3.225 7 HE21 GLN 12 HE21 GLN 12 -9.201 -8.411 -3.441 8 HE22 GLN 12 HE22 GLN 12 -10.609 -9.230 -2.864 No H/Q in entry = 8 In of MODEL 6 1 H CYS 13 H CYS 13 -6.709 -7.056 1.098 2 HA CYS 13 HA CYS 13 -9.476 -6.731 1.495 3 HB2 CYS 13 HB2 CYS 13 -9.457 -9.166 1.757 4 HB3 CYS 13 HB3 CYS 13 -8.237 -9.028 3.019 No H/Q in entry = 4 In of MODEL 6 1 H LYS 14 H LYS 14 -6.363 -7.223 3.142 2 HA LYS 14 HA LYS 14 -7.046 -4.927 4.861 3 HB2 LYS 14 HB2 LYS 14 -5.843 -7.566 5.537 4 HB3 LYS 14 HB3 LYS 14 -5.263 -6.154 6.409 5 HG2 LYS 14 HG2 LYS 14 -7.256 -5.818 7.476 6 HG3 LYS 14 HG3 LYS 14 -8.197 -6.580 6.192 7 HD2 LYS 14 HD2 LYS 14 -6.820 -8.712 6.981 8 HD3 LYS 14 HD3 LYS 14 -6.771 -7.802 8.493 9 HE2 LYS 14 HE2 LYS 14 -9.196 -7.646 8.500 10 HE3 LYS 14 HE3 LYS 14 -9.272 -8.488 6.953 11 HZ1 LYS 14 HZ1 LYS 14 -8.197 -9.639 9.471 12 HZ3 LYS 14 HZ2 LYS 14 -8.343 -10.444 7.991 13 HZ2 LYS 14 HZ3 LYS 14 -9.730 -9.959 8.830 No H/Q in entry = 13 In of MODEL 6 1 H LEU 15 H LEU 15 -5.537 -3.354 5.114 2 HA LEU 15 HA LEU 15 -3.663 -2.863 3.171 3 HB2 LEU 15 HB2 LEU 15 -2.536 -1.424 5.082 4 HB3 LEU 15 HB3 LEU 15 -4.037 -0.949 4.319 5 HG LEU 15 HG LEU 15 -3.855 -0.755 6.864 6 HD11 LEU 15 HD11 LEU 15 -6.017 -1.415 5.142 7 HD13 LEU 15 HD12 LEU 15 -6.027 -0.453 6.620 8 HD12 LEU 15 HD13 LEU 15 -6.277 -2.197 6.702 9 HD23 LEU 15 HD21 LEU 15 -4.384 -3.719 6.699 10 HD22 LEU 15 HD22 LEU 15 -4.363 -2.730 8.155 11 HD21 LEU 15 HD23 LEU 15 -2.878 -2.981 7.241 No H/Q in entry = 11 In of MODEL 6 1 H LYS 16 H LYS 16 -1.720 -3.606 2.680 2 HA LYS 16 HA LYS 16 -0.564 -5.789 3.963 3 HB2 LYS 16 HB2 LYS 16 0.821 -3.761 2.198 4 HB3 LYS 16 HB3 LYS 16 1.392 -5.385 2.550 5 HG2 LYS 16 HG2 LYS 16 -0.409 -6.366 1.344 6 HG3 LYS 16 HG3 LYS 16 -1.220 -4.808 1.177 7 HD2 LYS 16 HD2 LYS 16 -0.229 -4.813 -0.852 8 HD3 LYS 16 HD3 LYS 16 1.166 -4.229 0.059 9 HE2 LYS 16 HE2 LYS 16 2.049 -6.469 0.222 10 HE3 LYS 16 HE3 LYS 16 0.608 -7.129 -0.551 11 HZ2 LYS 16 HZ1 LYS 16 2.862 -5.695 -1.735 12 HZ1 LYS 16 HZ2 LYS 16 1.337 -5.447 -2.423 13 HZ3 LYS 16 HZ3 LYS 16 1.981 -7.009 -2.336 No H/Q in entry = 13 In of MODEL 6 1 HA PRO 17 HA PRO 17 1.887 -4.362 7.326 2 HB2 PRO 17 HB2 PRO 17 4.370 -5.392 6.087 3 HB3 PRO 17 HB3 PRO 17 3.617 -5.823 7.625 4 HG2 PRO 17 HG2 PRO 17 3.550 -7.484 5.530 5 HG3 PRO 17 HG3 PRO 17 2.180 -7.347 6.647 6 HD2 PRO 17 HD2 PRO 17 2.519 -6.200 3.908 7 HD3 PRO 17 HD3 PRO 17 1.072 -6.894 4.669 No H/Q in entry = 7 In of MODEL 6 1 H ALA 18 H ALA 18 2.250 -2.246 7.558 2 HA ALA 18 HA ALA 18 3.216 -0.489 5.651 3 HB1 ALA 18 HB1 ALA 18 3.578 -0.117 8.616 4 HB3 ALA 18 HB2 ALA 18 2.033 0.092 7.792 5 HB2 ALA 18 HB3 ALA 18 3.398 1.129 7.381 No H/Q in entry = 5 In of MODEL 6 1 H GLY 19 H GLY 19 5.146 -0.254 4.748 2 HA3 GLY 19 HA2 GLY 19 7.535 0.299 5.419 3 HA2 GLY 19 HA3 GLY 19 7.501 -1.269 6.210 No H/Q in entry = 3 In of MODEL 6 1 H THR 20 H THR 20 5.668 -1.752 3.571 2 HA THR 20 HA THR 20 7.985 -2.517 1.925 3 HB THR 20 HB THR 20 6.558 -4.371 2.988 4 HG1 THR 20 HG1 THR 20 7.665 -5.285 1.466 5 HG23 THR 20 HG21 THR 20 4.569 -5.045 1.806 6 HG22 THR 20 HG22 THR 20 4.675 -3.626 0.764 7 HG21 THR 20 HG23 THR 20 4.348 -3.433 2.487 No H/Q in entry = 7 In of MODEL 6 1 H THR 21 H THR 21 7.768 -2.349 -0.349 2 HA THR 21 HA THR 21 6.325 -0.050 -1.186 3 HB THR 21 HB THR 21 7.131 -1.501 -3.469 4 HG1 THR 21 HG1 THR 21 8.633 -2.742 -2.704 5 HG22 THR 21 HG21 THR 21 9.155 0.190 -3.140 6 HG21 THR 21 HG22 THR 21 8.009 0.896 -1.998 7 HG23 THR 21 HG23 THR 21 7.559 0.698 -3.693 No H/Q in entry = 7 In of MODEL 6 1 H CYS 22 H CYS 22 4.355 0.148 -1.967 2 HA CYS 22 HA CYS 22 2.895 -2.302 -2.683 3 HB2 CYS 22 HB2 CYS 22 0.839 -0.984 -2.154 4 HB3 CYS 22 HB3 CYS 22 1.902 -1.223 -0.772 No H/Q in entry = 4 In of MODEL 6 1 H TRP 23 H TRP 23 4.622 -0.703 -4.460 2 HA TRP 23 HA TRP 23 2.744 -0.461 -6.625 3 HB2 TRP 23 HB2 TRP 23 3.437 1.869 -5.161 4 HB3 TRP 23 HB3 TRP 23 4.247 1.974 -6.721 5 HD1 TRP 23 HD1 TRP 23 0.945 0.181 -6.606 6 HE1 TRP 23 HE1 TRP 23 -0.850 1.585 -7.805 7 HE3 TRP 23 HE3 TRP 23 3.590 4.501 -7.226 8 HZ2 TRP 23 HZ2 TRP 23 -1.103 4.179 -8.867 9 HZ3 TRP 23 HZ3 TRP 23 2.498 6.404 -8.339 10 HH2 TRP 23 HH2 TRP 23 0.198 6.244 -9.144 No H/Q in entry = 10 In of MODEL 6 1 H LYS 24 H LYS 24 5.911 0.990 -6.091 2 HA LYS 24 HA LYS 24 7.839 0.877 -7.322 3 HB2 LYS 24 HB2 LYS 24 7.944 -1.214 -6.002 4 HB3 LYS 24 HB3 LYS 24 7.143 -2.065 -7.316 5 HG2 LYS 24 HG2 LYS 24 8.997 -2.013 -8.667 6 HG3 LYS 24 HG3 LYS 24 9.663 -0.581 -7.879 7 HD2 LYS 24 HD2 LYS 24 10.103 -1.964 -5.862 8 HD3 LYS 24 HD3 LYS 24 9.560 -3.382 -6.761 9 HE2 LYS 24 HE2 LYS 24 11.864 -1.596 -7.537 10 HE3 LYS 24 HE3 LYS 24 12.012 -3.161 -6.740 11 HZ1 LYS 24 HZ1 LYS 24 10.705 -2.783 -9.376 12 HZ3 LYS 24 HZ2 LYS 24 11.118 -4.247 -8.636 13 HZ2 LYS 24 HZ3 LYS 24 12.332 -3.209 -9.191 No H/Q in entry = 13 In of MODEL 6 1 H THR 25 H THR 25 5.434 1.376 -8.809 2 HA THR 25 HA THR 25 5.349 -0.134 -11.202 3 HB THR 25 HB THR 25 4.446 2.699 -11.213 4 HG1 THR 25 HG1 THR 25 3.141 0.724 -9.661 5 HG22 THR 25 HG21 THR 25 2.306 1.496 -11.946 6 HG21 THR 25 HG22 THR 25 3.342 0.080 -12.133 7 HG23 THR 25 HG23 THR 25 3.671 1.542 -13.063 No H/Q in entry = 7 In of MODEL 6 1 H SER 26 H SER 26 7.831 -0.024 -11.358 2 HA SER 26 HA SER 26 9.544 0.478 -12.774 3 HB2 SER 26 HB2 SER 26 8.152 2.873 -13.899 4 HB3 SER 26 HB3 SER 26 9.198 1.703 -14.705 5 HG SER 26 HG SER 26 7.518 0.505 -15.124 No H/Q in entry = 5 In of MODEL 6 1 H VAL 27 H VAL 27 7.960 3.469 -11.723 2 HA VAL 27 HA VAL 27 10.473 4.261 -10.435 3 HB VAL 27 HB VAL 27 10.164 5.420 -12.639 4 HG11 VAL 27 HG11 VAL 27 7.704 5.646 -12.494 5 HG13 VAL 27 HG12 VAL 27 8.519 7.169 -12.851 6 HG12 VAL 27 HG13 VAL 27 7.919 6.850 -11.223 7 HG23 VAL 27 HG21 VAL 27 10.121 7.274 -10.263 8 HG22 VAL 27 HG22 VAL 27 10.888 7.554 -11.827 9 HG21 VAL 27 HG23 VAL 27 11.520 6.314 -10.744 No H/Q in entry = 9 In of MODEL 6 1 H SER 28 H SER 28 7.001 4.840 -10.729 2 HA SER 28 HA SER 28 6.770 6.318 -8.315 3 HB2 SER 28 HB2 SER 28 4.454 4.783 -9.423 4 HB3 SER 28 HB3 SER 28 4.504 6.421 -8.771 5 HG SER 28 HG SER 28 4.612 7.024 -10.773 No H/Q in entry = 5 In of MODEL 6 1 H SER 29 H SER 29 7.897 5.039 -6.781 2 HA SER 29 HA SER 29 6.444 2.620 -5.934 3 HB2 SER 29 HB2 SER 29 8.453 1.659 -5.185 4 HB3 SER 29 HB3 SER 29 8.923 2.452 -6.688 5 HG SER 29 HG SER 29 10.392 2.935 -5.029 No H/Q in entry = 5 In of MODEL 6 1 H HIS 30 H HIS 30 5.470 2.670 -4.024 2 HA HIS 30 HA HIS 30 6.369 4.614 -2.017 3 HB2 HIS 30 HB2 HIS 30 3.438 4.171 -2.528 4 HB3 HIS 30 HB3 HIS 30 4.219 5.496 -1.668 5 HD1 HIS 30 HD1 HIS 30 4.015 7.585 -2.969 6 HD2 HIS 30 HD2 HIS 30 4.518 4.283 -5.439 7 HE1 HIS 30 HE1 HIS 30 4.052 8.497 -5.315 8 HE2 HIS 30 HE2 HIS 30 4.254 6.470 -6.793 No H/Q in entry = 8 In of MODEL 6 1 H TYR 31 H TYR 31 6.541 3.782 -0.040 2 HA TYR 31 HA TYR 31 6.002 1.030 0.430 3 HB2 TYR 31 HB2 TYR 31 7.024 3.305 2.088 4 HB3 TYR 31 HB3 TYR 31 6.541 1.809 2.881 5 HD1 TYR 31 HD1 TYR 31 8.624 1.010 3.640 6 HD2 TYR 31 HD2 TYR 31 8.167 2.131 -0.439 7 HE1 TYR 31 HE1 TYR 31 10.820 0.028 3.129 8 HE2 TYR 31 HE2 TYR 31 10.360 1.151 -0.961 9 HH TYR 31 HH TYR 31 12.544 0.669 0.450 No H/Q in entry = 9 In of MODEL 6 1 H CYS 32 H CYS 32 4.655 0.186 2.178 2 HA CYS 32 HA CYS 32 2.030 1.363 2.095 3 HB2 CYS 32 HB2 CYS 32 3.189 -1.229 2.753 4 HB3 CYS 32 HB3 CYS 32 1.936 -0.754 3.895 No H/Q in entry = 4 In of MODEL 6 1 H THR 33 H THR 33 0.894 2.239 3.777 2 HA THR 33 HA THR 33 2.489 3.001 6.120 3 HB THR 33 HB THR 33 0.678 4.737 6.434 4 HG1 THR 33 HG1 THR 33 -0.927 4.823 5.084 5 HG23 THR 33 HG21 THR 33 2.101 6.088 5.430 6 HG22 THR 33 HG22 THR 33 1.424 5.625 3.869 7 HG21 THR 33 HG23 THR 33 2.792 4.734 4.536 No H/Q in entry = 7 In of MODEL 6 1 H GLY 34 H GLY 34 0.804 0.482 5.473 2 HA3 GLY 34 HA2 GLY 34 -0.724 -0.887 6.538 3 HA2 GLY 34 HA3 GLY 34 0.130 -0.344 7.973 No H/Q in entry = 3 In of MODEL 6 1 H ARG 35 H ARG 35 -1.876 1.672 5.881 2 HA ARG 35 HA ARG 35 -3.850 1.850 8.055 3 HB2 ARG 35 HB2 ARG 35 -2.252 3.968 6.810 4 HB3 ARG 35 HB3 ARG 35 -3.973 4.323 6.872 5 HG2 ARG 35 HG2 ARG 35 -3.080 5.226 8.838 6 HG3 ARG 35 HG3 ARG 35 -3.858 3.722 9.334 7 HD2 ARG 35 HD2 ARG 35 -1.635 2.605 9.187 8 HD3 ARG 35 HD3 ARG 35 -0.915 4.184 8.876 9 HE ARG 35 HE ARG 35 -1.724 3.141 11.399 10 HH11 ARG 35 HH11 ARG 35 -1.433 6.097 9.568 11 HH12 ARG 35 HH12 ARG 35 -1.269 7.098 10.971 12 HH21 ARG 35 HH21 ARG 35 -1.509 4.455 13.247 13 HH22 ARG 35 HH22 ARG 35 -1.312 6.166 13.060 No H/Q in entry = 13 In of MODEL 6 1 H SER 36 H SER 36 -3.289 2.563 4.624 2 HA SER 36 HA SER 36 -5.968 1.539 4.039 3 HB2 SER 36 HB2 SER 36 -5.649 4.210 4.188 4 HB3 SER 36 HB3 SER 36 -5.174 3.954 2.509 5 HG SER 36 HG SER 36 -7.648 3.563 3.747 No H/Q in entry = 5 In of MODEL 6 1 H CYS 37 H CYS 37 -6.287 1.234 1.643 2 HA CYS 37 HA CYS 37 -4.016 -0.174 0.600 3 HB2 CYS 37 HB2 CYS 37 -6.505 0.361 -0.987 4 HB3 CYS 37 HB3 CYS 37 -5.453 -1.048 -1.018 No H/Q in entry = 4 In of MODEL 6 1 H GLU 38 H GLU 38 -5.437 2.954 0.122 2 HA GLU 38 HA GLU 38 -4.250 3.466 -2.425 3 HB2 GLU 38 HB2 GLU 38 -5.736 5.042 -0.393 4 HB3 GLU 38 HB3 GLU 38 -4.714 5.941 -1.506 5 HG2 GLU 38 HG2 GLU 38 -5.997 5.430 -3.321 6 HG3 GLU 38 HG3 GLU 38 -6.573 3.915 -2.627 No H/Q in entry = 6 In of MODEL 6 1 H CYS 39 H CYS 39 -2.075 3.292 -2.532 2 HA CYS 39 HA CYS 39 -0.265 3.946 -0.492 3 HB2 CYS 39 HB2 CYS 39 0.277 3.963 -3.469 4 HB3 CYS 39 HB3 CYS 39 1.470 3.792 -2.186 No H/Q in entry = 4 In of MODEL 6 1 HA PRO 40 HA PRO 40 -0.063 8.353 -0.527 2 HB2 PRO 40 HB2 PRO 40 2.623 8.710 -0.044 3 HB3 PRO 40 HB3 PRO 40 1.430 8.335 1.202 4 HG2 PRO 40 HG2 PRO 40 3.327 6.513 -0.217 5 HG3 PRO 40 HG3 PRO 40 2.857 6.532 1.492 6 HD2 PRO 40 HD2 PRO 40 1.836 4.746 -0.240 7 HD3 PRO 40 HD3 PRO 40 0.869 5.419 1.089 No H/Q in entry = 7 In of MODEL 6 1 H SER 41 H SER 41 1.108 10.189 -1.593 2 HA SER 41 HA SER 41 1.702 9.450 -4.353 3 HB2 SER 41 HB2 SER 41 1.653 12.311 -3.635 4 HB3 SER 41 HB3 SER 41 0.860 11.464 -4.962 5 HG SER 41 HG SER 41 -0.017 11.894 -2.338 No H/Q in entry = 5 In of MODEL 6 1 H TYR 42 H TYR 42 3.605 9.250 -1.965 2 HA TYR 42 HA TYR 42 5.878 10.424 -3.363 3 HB2 TYR 42 HB2 TYR 42 6.783 11.498 -1.431 4 HB3 TYR 42 HB3 TYR 42 5.114 12.036 -1.577 5 HD1 TYR 42 HD1 TYR 42 7.326 9.686 0.251 6 HD2 TYR 42 HD2 TYR 42 3.587 11.715 0.189 7 HE1 TYR 42 HE1 TYR 42 6.906 8.969 2.564 8 HE2 TYR 42 HE2 TYR 42 3.156 11.005 2.503 9 HH TYR 42 HH TYR 42 5.402 9.961 4.555 No H/Q in entry = 9 In of MODEL 6 1 HA PRO 43 HA PRO 43 7.557 6.455 -2.321 2 HB2 PRO 43 HB2 PRO 43 10.141 6.874 -2.945 3 HB3 PRO 43 HB3 PRO 43 8.884 6.768 -4.184 4 HG2 PRO 43 HG2 PRO 43 10.160 9.200 -2.985 5 HG3 PRO 43 HG3 PRO 43 9.795 8.854 -4.686 6 HD2 PRO 43 HD2 PRO 43 8.216 10.421 -3.118 7 HD3 PRO 43 HD3 PRO 43 7.584 9.448 -4.462 No H/Q in entry = 7 In of MODEL 6 1 H GLY 44 H GLY 44 8.451 5.452 -0.578 2 HA3 GLY 44 HA2 GLY 44 9.344 7.180 1.605 3 HA2 GLY 44 HA3 GLY 44 8.866 5.495 1.744 No H/Q in entry = 3 In of MODEL 6 1 H ASN 45 H ASN 45 11.324 7.305 -0.102 2 HA ASN 45 HA ASN 45 13.262 5.212 0.572 3 HB2 ASN 45 HB2 ASN 45 13.005 7.190 -1.644 4 HB3 ASN 45 HB3 ASN 45 14.627 6.687 -1.177 5 HD21 ASN 45 HD21 ASN 45 13.909 6.112 -3.650 6 HD22 ASN 45 HD22 ASN 45 13.556 4.432 -3.839 No H/Q in entry = 6 In of MODEL 6 1 H GLY 46 H GLY 46 12.634 8.643 0.924 2 HA3 GLY 46 HA2 GLY 46 13.434 9.844 2.829 3 HA2 GLY 46 HA3 GLY 46 14.818 8.764 2.887 No H/Q in entry = 3 In of MODEL 7 1 H1 ALA 1 H3 ALA 1 -20.549 -6.357 0.455 2 H2 ALA 1 H2 ALA 1 -22.040 -6.529 1.288 3 H3 ALA 1 H1 ALA 1 -21.791 -5.196 0.235 4 HA ALA 1 HA ALA 1 -20.241 -4.235 1.631 5 HB2 ALA 1 HB1 ALA 1 -22.676 -4.048 2.223 6 HB1 ALA 1 HB2 ALA 1 -21.553 -3.753 3.550 7 HB3 ALA 1 HB3 ALA 1 -22.401 -5.296 3.439 No H/Q in entry = 7 In of MODEL 7 1 H MET 2 H MET 2 -18.390 -5.686 1.587 2 HA MET 2 HA MET 2 -18.195 -7.492 3.890 3 HB2 MET 2 HB2 MET 2 -16.511 -7.197 1.402 4 HB3 MET 2 HB3 MET 2 -16.060 -8.231 2.751 5 HG2 MET 2 HG2 MET 2 -17.898 -9.657 2.406 6 HG3 MET 2 HG3 MET 2 -18.682 -8.510 1.322 7 HE1 MET 2 HE1 MET 2 -17.969 -11.687 1.078 8 HE3 MET 2 HE2 MET 2 -17.438 -11.895 -0.591 9 HE2 MET 2 HE3 MET 2 -18.905 -10.981 -0.240 No H/Q in entry = 9 In of MODEL 7 1 H ASP 3 H ASP 3 -16.532 -7.323 5.399 2 HA ASP 3 HA ASP 3 -15.528 -4.629 5.770 3 HB2 ASP 3 HB2 ASP 3 -15.452 -7.110 7.488 4 HB3 ASP 3 HB3 ASP 3 -14.654 -5.608 7.945 No H/Q in entry = 4 In of MODEL 7 1 H CYS 4 H CYS 4 -14.072 -4.660 3.936 2 HA CYS 4 HA CYS 4 -11.426 -5.505 4.713 3 HB2 CYS 4 HB2 CYS 4 -12.893 -6.788 2.432 4 HB3 CYS 4 HB3 CYS 4 -11.145 -6.594 2.358 No H/Q in entry = 4 In of MODEL 7 1 H THR 5 H THR 5 -9.797 -4.836 2.996 2 HA THR 5 HA THR 5 -10.689 -2.310 1.768 3 HB THR 5 HB THR 5 -7.805 -2.619 2.187 4 HG1 THR 5 HG1 THR 5 -7.789 -2.832 4.288 5 HG21 THR 5 HG21 THR 5 -9.757 -0.507 3.070 6 HG23 THR 5 HG22 THR 5 -8.794 -0.482 1.593 7 HG22 THR 5 HG23 THR 5 -7.999 -0.401 3.166 No H/Q in entry = 7 In of MODEL 7 1 H THR 6 H THR 6 -9.834 -1.738 -0.277 2 HA THR 6 HA THR 6 -8.407 -3.840 -1.735 3 HB THR 6 HB THR 6 -9.954 -3.542 -3.672 4 HG1 THR 6 HG1 THR 6 -11.389 -2.022 -1.768 5 HG21 THR 6 HG21 THR 6 -11.263 -4.501 -1.140 6 HG23 THR 6 HG22 THR 6 -10.311 -5.466 -2.269 7 HG22 THR 6 HG23 THR 6 -11.862 -4.794 -2.773 No H/Q in entry = 7 In of MODEL 7 1 H GLY 7 H GLY 7 -6.781 -3.042 -2.906 2 HA3 GLY 7 HA2 GLY 7 -6.809 -0.810 -4.535 3 HA2 GLY 7 HA3 GLY 7 -6.267 -0.239 -2.966 No H/Q in entry = 3 In of MODEL 7 1 HA PRO 8 HA PRO 8 -2.456 -1.677 -5.019 2 HB2 PRO 8 HB2 PRO 8 -0.899 0.393 -4.387 3 HB3 PRO 8 HB3 PRO 8 -2.122 0.529 -5.656 4 HG2 PRO 8 HG2 PRO 8 -2.211 1.492 -2.827 5 HG3 PRO 8 HG3 PRO 8 -2.780 2.293 -4.302 6 HD2 PRO 8 HD2 PRO 8 -4.390 0.895 -2.530 7 HD3 PRO 8 HD3 PRO 8 -4.800 1.240 -4.221 No H/Q in entry = 7 In of MODEL 7 1 H CYS 9 H CYS 9 -2.570 -0.172 -1.779 2 HA CYS 9 HA CYS 9 -0.256 -1.599 -0.870 3 HB2 CYS 9 HB2 CYS 9 -0.835 0.613 0.033 4 HB3 CYS 9 HB3 CYS 9 -2.318 -0.052 0.709 No H/Q in entry = 4 In of MODEL 7 1 H CYS 10 H CYS 10 -3.650 -1.699 0.233 2 HA CYS 10 HA CYS 10 -3.363 -3.988 1.805 3 HB2 CYS 10 HB2 CYS 10 -5.785 -4.118 1.812 4 HB3 CYS 10 HB3 CYS 10 -5.283 -2.438 1.947 No H/Q in entry = 4 In of MODEL 7 1 H ARG 11 H ARG 11 -2.889 -5.980 1.259 2 HA ARG 11 HA ARG 11 -2.605 -6.954 -1.306 3 HB2 ARG 11 HB2 ARG 11 -2.108 -7.913 1.214 4 HB3 ARG 11 HB3 ARG 11 -3.366 -9.004 0.652 5 HG2 ARG 11 HG2 ARG 11 -2.043 -9.938 -0.937 6 HG3 ARG 11 HG3 ARG 11 -1.121 -8.456 -1.200 7 HD2 ARG 11 HD2 ARG 11 0.046 -8.798 0.915 8 HD3 ARG 11 HD3 ARG 11 -0.892 -10.262 1.206 9 HE ARG 11 HE ARG 11 0.296 -10.696 -1.207 10 HH11 ARG 11 HH11 ARG 11 1.460 -9.855 1.974 11 HH12 ARG 11 HH12 ARG 11 2.983 -10.651 1.764 12 HH21 ARG 11 HH21 ARG 11 2.300 -11.744 -1.485 13 HH22 ARG 11 HH22 ARG 11 3.461 -11.723 -0.200 No H/Q in entry = 13 In of MODEL 7 1 H GLN 12 H GLN 12 -5.144 -8.166 0.889 2 HA GLN 12 HA GLN 12 -7.062 -8.014 -1.312 3 HB2 GLN 12 HB2 GLN 12 -6.274 -10.525 0.144 4 HB3 GLN 12 HB3 GLN 12 -7.809 -10.375 -0.701 5 HG2 GLN 12 HG2 GLN 12 -6.793 -10.247 -2.786 6 HG3 GLN 12 HG3 GLN 12 -5.229 -9.807 -2.102 7 HE21 GLN 12 HE21 GLN 12 -6.477 -12.102 -3.806 8 HE22 GLN 12 HE22 GLN 12 -5.742 -13.511 -3.128 No H/Q in entry = 8 In of MODEL 7 1 H CYS 13 H CYS 13 -6.479 -7.114 1.719 2 HA CYS 13 HA CYS 13 -9.177 -6.598 2.320 3 HB2 CYS 13 HB2 CYS 13 -9.272 -8.991 2.806 4 HB3 CYS 13 HB3 CYS 13 -7.930 -8.828 3.934 No H/Q in entry = 4 In of MODEL 7 1 H LYS 14 H LYS 14 -5.890 -6.969 3.587 2 HA LYS 14 HA LYS 14 -6.414 -4.619 5.288 3 HB2 LYS 14 HB2 LYS 14 -5.873 -7.050 6.289 4 HB3 LYS 14 HB3 LYS 14 -4.229 -6.476 6.048 5 HG2 LYS 14 HG2 LYS 14 -5.214 -4.336 7.279 6 HG3 LYS 14 HG3 LYS 14 -6.306 -5.553 7.942 7 HD2 LYS 14 HD2 LYS 14 -3.296 -5.746 7.991 8 HD3 LYS 14 HD3 LYS 14 -4.283 -5.163 9.333 9 HE2 LYS 14 HE2 LYS 14 -4.169 -7.328 9.974 10 HE3 LYS 14 HE3 LYS 14 -5.519 -7.493 8.851 11 HZ3 LYS 14 HZ1 LYS 14 -4.170 -8.427 7.240 12 HZ2 LYS 14 HZ2 LYS 14 -3.552 -9.106 8.660 13 HZ1 LYS 14 HZ3 LYS 14 -2.741 -7.822 7.915 No H/Q in entry = 13 In of MODEL 7 1 H LEU 15 H LEU 15 -4.967 -2.977 5.241 2 HA LEU 15 HA LEU 15 -3.397 -2.534 3.023 3 HB2 LEU 15 HB2 LEU 15 -2.128 -0.895 4.628 4 HB3 LEU 15 HB3 LEU 15 -3.773 -0.581 4.126 5 HG LEU 15 HG LEU 15 -3.127 -0.208 6.589 6 HD12 LEU 15 HD11 LEU 15 -5.493 -1.836 6.785 7 HD11 LEU 15 HD12 LEU 15 -5.515 -0.852 5.322 8 HD13 LEU 15 HD13 LEU 15 -5.312 -0.085 6.897 9 HD21 LEU 15 HD21 LEU 15 -1.996 -2.327 6.966 10 HD23 LEU 15 HD22 LEU 15 -3.489 -3.201 6.633 11 HD22 LEU 15 HD23 LEU 15 -3.380 -2.151 8.043 No H/Q in entry = 11 In of MODEL 7 1 H LYS 16 H LYS 16 -1.442 -3.176 2.351 2 HA LYS 16 HA LYS 16 -0.074 -5.285 3.425 3 HB2 LYS 16 HB2 LYS 16 0.561 -3.161 1.487 4 HB3 LYS 16 HB3 LYS 16 1.968 -3.910 2.230 5 HG2 LYS 16 HG2 LYS 16 1.430 -6.026 1.386 6 HG3 LYS 16 HG3 LYS 16 -0.225 -5.546 1.004 7 HD2 LYS 16 HD2 LYS 16 1.147 -3.770 -0.492 8 HD3 LYS 16 HD3 LYS 16 2.273 -5.129 -0.510 9 HE2 LYS 16 HE2 LYS 16 0.793 -6.514 -1.609 10 HE3 LYS 16 HE3 LYS 16 -0.620 -5.617 -1.055 11 HZ1 LYS 16 HZ1 LYS 16 0.041 -3.798 -2.543 12 HZ3 LYS 16 HZ2 LYS 16 -0.269 -5.231 -3.387 13 HZ2 LYS 16 HZ3 LYS 16 1.326 -4.737 -3.119 No H/Q in entry = 13 In of MODEL 7 1 HA PRO 17 HA PRO 17 2.119 -4.153 7.066 2 HB2 PRO 17 HB2 PRO 17 4.699 -4.991 6.353 3 HB3 PRO 17 HB3 PRO 17 3.463 -5.976 7.138 4 HG2 PRO 17 HG2 PRO 17 4.227 -5.827 4.262 5 HG3 PRO 17 HG3 PRO 17 3.693 -7.224 5.215 6 HD2 PRO 17 HD2 PRO 17 2.052 -6.016 3.479 7 HD3 PRO 17 HD3 PRO 17 1.449 -6.650 5.026 No H/Q in entry = 7 In of MODEL 7 1 H ALA 18 H ALA 18 2.869 -2.244 7.741 2 HA ALA 18 HA ALA 18 3.504 -0.113 6.144 3 HB2 ALA 18 HB1 ALA 18 4.398 0.976 8.104 4 HB1 ALA 18 HB2 ALA 18 4.606 -0.578 8.912 5 HB3 ALA 18 HB3 ALA 18 2.986 0.021 8.557 No H/Q in entry = 5 In of MODEL 7 1 H GLY 19 H GLY 19 5.573 1.062 5.888 2 HA3 GLY 19 HA2 GLY 19 7.720 1.157 5.077 3 HA2 GLY 19 HA3 GLY 19 8.090 -0.110 6.238 No H/Q in entry = 3 In of MODEL 7 1 H THR 20 H THR 20 5.690 -0.615 3.781 2 HA THR 20 HA THR 20 7.583 -2.287 2.268 3 HB THR 20 HB THR 20 4.691 -2.973 2.822 4 HG1 THR 20 HG1 THR 20 5.355 -4.184 4.446 5 HG22 THR 20 HG21 THR 20 6.651 -5.028 2.035 6 HG21 THR 20 HG22 THR 20 6.118 -3.911 0.778 7 HG23 THR 20 HG23 THR 20 4.934 -4.881 1.656 No H/Q in entry = 7 In of MODEL 7 1 H THR 21 H THR 21 7.415 -2.212 0.064 2 HA THR 21 HA THR 21 6.265 0.041 -1.124 3 HB THR 21 HB THR 21 6.543 -1.986 -3.106 4 HG1 THR 21 HG1 THR 21 8.764 -1.897 -1.354 5 HG21 THR 21 HG21 THR 21 7.850 0.525 -2.351 6 HG23 THR 21 HG22 THR 21 7.312 -0.055 -3.928 7 HG22 THR 21 HG23 THR 21 8.850 -0.607 -3.262 No H/Q in entry = 7 In of MODEL 7 1 H CYS 22 H CYS 22 4.215 0.499 -1.475 2 HA CYS 22 HA CYS 22 2.323 -1.720 -1.854 3 HB2 CYS 22 HB2 CYS 22 0.607 0.129 -1.237 4 HB3 CYS 22 HB3 CYS 22 1.568 -0.602 0.043 No H/Q in entry = 4 In of MODEL 7 1 H TRP 23 H TRP 23 3.750 -0.989 -4.080 2 HA TRP 23 HA TRP 23 1.708 -0.410 -5.911 3 HB2 TRP 23 HB2 TRP 23 2.418 1.893 -4.726 4 HB3 TRP 23 HB3 TRP 23 3.602 1.863 -6.028 5 HD1 TRP 23 HD1 TRP 23 0.913 0.219 -7.631 6 HE1 TRP 23 HE1 TRP 23 -0.626 1.833 -8.916 7 HE3 TRP 23 HE3 TRP 23 2.383 4.604 -5.485 8 HZ2 TRP 23 HZ2 TRP 23 -1.148 4.602 -8.999 9 HZ3 TRP 23 HZ3 TRP 23 1.320 6.699 -6.222 10 HH2 TRP 23 HH2 TRP 23 -0.408 6.695 -7.947 No H/Q in entry = 10 In of MODEL 7 1 H LYS 24 H LYS 24 5.071 0.711 -5.934 2 HA LYS 24 HA LYS 24 6.829 0.211 -7.295 3 HB2 LYS 24 HB2 LYS 24 6.587 -1.993 -6.175 4 HB3 LYS 24 HB3 LYS 24 5.510 -2.505 -7.467 5 HG2 LYS 24 HG2 LYS 24 7.643 -1.726 -8.913 6 HG3 LYS 24 HG3 LYS 24 8.441 -2.253 -7.429 7 HD2 LYS 24 HD2 LYS 24 6.842 -4.330 -7.710 8 HD3 LYS 24 HD3 LYS 24 6.855 -3.825 -9.401 9 HE2 LYS 24 HE2 LYS 24 8.603 -5.389 -9.198 10 HE3 LYS 24 HE3 LYS 24 9.385 -3.809 -9.228 11 HZ1 LYS 24 HZ1 LYS 24 9.144 -4.050 -6.647 12 HZ3 LYS 24 HZ2 LYS 24 10.438 -4.769 -7.467 13 HZ2 LYS 24 HZ3 LYS 24 9.104 -5.703 -7.010 No H/Q in entry = 13 In of MODEL 7 1 H THR 25 H THR 25 4.947 1.632 -8.537 2 HA THR 25 HA THR 25 3.889 0.463 -10.892 3 HB THR 25 HB THR 25 4.343 3.352 -10.126 4 HG1 THR 25 HG1 THR 25 2.448 3.220 -9.221 5 HG22 THR 25 HG21 THR 25 2.194 2.971 -11.974 6 HG21 THR 25 HG22 THR 25 3.707 2.400 -12.677 7 HG23 THR 25 HG23 THR 25 3.582 4.053 -12.075 No H/Q in entry = 7 In of MODEL 7 1 H SER 26 H SER 26 6.158 -0.540 -11.296 2 HA SER 26 HA SER 26 7.792 -0.814 -12.847 3 HB2 SER 26 HB2 SER 26 6.119 0.473 -14.319 4 HB3 SER 26 HB3 SER 26 7.139 1.880 -14.019 5 HG SER 26 HG SER 26 7.508 -0.084 -15.775 No H/Q in entry = 5 In of MODEL 7 1 H VAL 27 H VAL 27 7.627 2.610 -11.955 2 HA VAL 27 HA VAL 27 10.393 2.422 -11.001 3 HB VAL 27 HB VAL 27 10.282 3.434 -13.293 4 HG13 VAL 27 HG11 VAL 27 8.192 4.646 -13.087 5 HG12 VAL 27 HG12 VAL 27 9.502 5.758 -13.480 6 HG11 VAL 27 HG13 VAL 27 8.885 5.671 -11.830 7 HG21 VAL 27 HG21 VAL 27 12.117 3.843 -11.655 8 HG23 VAL 27 HG22 VAL 27 11.283 5.317 -11.161 9 HG22 VAL 27 HG23 VAL 27 11.883 5.154 -12.812 No H/Q in entry = 9 In of MODEL 7 1 H SER 28 H SER 28 7.330 4.152 -10.951 2 HA SER 28 HA SER 28 7.731 6.124 -9.124 3 HB2 SER 28 HB2 SER 28 5.522 4.940 -10.267 4 HB3 SER 28 HB3 SER 28 5.283 4.621 -8.550 5 HG SER 28 HG SER 28 4.762 6.838 -9.803 No H/Q in entry = 5 In of MODEL 7 1 H SER 29 H SER 29 6.431 2.979 -8.138 2 HA SER 29 HA SER 29 6.521 1.832 -6.181 3 HB2 SER 29 HB2 SER 29 8.920 1.913 -5.110 4 HB3 SER 29 HB3 SER 29 8.671 1.128 -6.668 5 HG SER 29 HG SER 29 10.391 2.468 -6.936 No H/Q in entry = 5 In of MODEL 7 1 H HIS 30 H HIS 30 5.353 2.467 -4.525 2 HA HIS 30 HA HIS 30 6.356 4.677 -2.861 3 HB2 HIS 30 HB2 HIS 30 3.448 4.126 -3.483 4 HB3 HIS 30 HB3 HIS 30 4.079 5.450 -2.507 5 HD1 HIS 30 HD1 HIS 30 3.816 7.538 -3.803 6 HD2 HIS 30 HD2 HIS 30 4.985 4.365 -6.216 7 HE1 HIS 30 HE1 HIS 30 4.106 8.511 -6.105 8 HE2 HIS 30 HE2 HIS 30 4.656 6.544 -7.567 No H/Q in entry = 8 In of MODEL 7 1 H TYR 31 H TYR 31 6.664 4.124 -0.808 2 HA TYR 31 HA TYR 31 5.929 1.513 0.124 3 HB2 TYR 31 HB2 TYR 31 7.540 3.787 1.159 4 HB3 TYR 31 HB3 TYR 31 6.893 2.655 2.342 5 HD1 TYR 31 HD1 TYR 31 8.348 2.217 -1.076 6 HD2 TYR 31 HD2 TYR 31 8.559 1.230 3.057 7 HE1 TYR 31 HE1 TYR 31 10.206 0.677 -1.545 8 HE2 TYR 31 HE2 TYR 31 10.419 -0.312 2.599 9 HH TYR 31 HH TYR 31 11.202 -1.670 0.461 No H/Q in entry = 9 In of MODEL 7 1 H CYS 32 H CYS 32 4.649 1.023 1.958 2 HA CYS 32 HA CYS 32 2.403 2.863 2.300 3 HB2 CYS 32 HB2 CYS 32 2.423 0.185 1.865 4 HB3 CYS 32 HB3 CYS 32 2.326 0.223 3.622 No H/Q in entry = 4 In of MODEL 7 1 H THR 33 H THR 33 1.384 2.658 4.592 2 HA THR 33 HA THR 33 3.512 2.925 6.608 3 HB THR 33 HB THR 33 2.579 4.888 7.485 4 HG1 THR 33 HG1 THR 33 0.512 5.119 7.552 5 HG22 THR 33 HG21 THR 33 2.276 6.465 5.664 6 HG21 THR 33 HG22 THR 33 2.103 5.131 4.524 7 HG23 THR 33 HG23 THR 33 3.638 5.390 5.352 No H/Q in entry = 7 In of MODEL 7 1 H GLY 34 H GLY 34 1.426 0.818 5.809 2 HA3 GLY 34 HA2 GLY 34 -0.042 -0.622 6.843 3 HA2 GLY 34 HA3 GLY 34 0.984 -0.359 8.245 No H/Q in entry = 3 In of MODEL 7 1 H ARG 35 H ARG 35 -1.042 2.056 6.657 2 HA ARG 35 HA ARG 35 -2.689 2.155 9.096 3 HB2 ARG 35 HB2 ARG 35 -1.123 4.093 8.790 4 HB3 ARG 35 HB3 ARG 35 -2.005 4.500 7.324 5 HG2 ARG 35 HG2 ARG 35 -3.777 5.329 8.453 6 HG3 ARG 35 HG3 ARG 35 -3.614 4.174 9.777 7 HD2 ARG 35 HD2 ARG 35 -1.484 5.483 10.378 8 HD3 ARG 35 HD3 ARG 35 -2.127 6.739 9.321 9 HE ARG 35 HE ARG 35 -4.192 6.195 10.992 10 HH11 ARG 35 HH11 ARG 35 -0.845 7.045 11.498 11 HH12 ARG 35 HH12 ARG 35 -1.148 7.853 12.999 12 HH21 ARG 35 HH21 ARG 35 -4.592 7.258 12.967 13 HH22 ARG 35 HH22 ARG 35 -3.274 7.974 13.833 No H/Q in entry = 13 In of MODEL 7 1 H SER 36 H SER 36 -2.631 2.637 5.599 2 HA SER 36 HA SER 36 -5.432 1.847 5.483 3 HB2 SER 36 HB2 SER 36 -4.525 4.379 4.106 4 HB3 SER 36 HB3 SER 36 -6.166 3.746 4.219 5 HG SER 36 HG SER 36 -5.788 5.427 5.724 No H/Q in entry = 5 In of MODEL 7 1 H CYS 37 H CYS 37 -6.147 1.325 3.296 2 HA CYS 37 HA CYS 37 -4.173 -0.135 1.873 3 HB2 CYS 37 HB2 CYS 37 -6.461 -0.920 1.911 4 HB3 CYS 37 HB3 CYS 37 -7.029 0.570 1.168 No H/Q in entry = 4 In of MODEL 7 1 H GLU 38 H GLU 38 -5.377 3.088 1.656 2 HA GLU 38 HA GLU 38 -4.670 3.585 -1.058 3 HB2 GLU 38 HB2 GLU 38 -4.995 5.549 1.218 4 HB3 GLU 38 HB3 GLU 38 -4.970 5.948 -0.494 5 HG2 GLU 38 HG2 GLU 38 -7.207 5.919 -0.174 6 HG3 GLU 38 HG3 GLU 38 -6.968 4.212 -0.545 No H/Q in entry = 6 In of MODEL 7 1 H CYS 39 H CYS 39 -2.571 2.901 -1.415 2 HA CYS 39 HA CYS 39 -0.339 3.331 0.151 3 HB2 CYS 39 HB2 CYS 39 -0.446 1.900 -1.895 4 HB3 CYS 39 HB3 CYS 39 -0.394 3.363 -2.874 No H/Q in entry = 4 In of MODEL 7 1 HA PRO 40 HA PRO 40 0.249 7.730 0.310 2 HB2 PRO 40 HB2 PRO 40 3.129 6.952 0.270 3 HB3 PRO 40 HB3 PRO 40 2.270 8.028 1.378 4 HG2 PRO 40 HG2 PRO 40 2.944 5.571 2.137 5 HG3 PRO 40 HG3 PRO 40 1.383 6.269 2.608 6 HD2 PRO 40 HD2 PRO 40 1.994 4.213 0.534 7 HD3 PRO 40 HD3 PRO 40 0.580 4.361 1.598 No H/Q in entry = 7 In of MODEL 7 1 H SER 41 H SER 41 1.247 9.455 -0.917 2 HA SER 41 HA SER 41 1.659 8.684 -3.711 3 HB2 SER 41 HB2 SER 41 0.833 11.243 -2.362 4 HB3 SER 41 HB3 SER 41 1.416 11.247 -4.027 5 HG SER 41 HG SER 41 -1.006 10.599 -3.113 No H/Q in entry = 5 In of MODEL 7 1 H TYR 42 H TYR 42 3.734 8.450 -1.604 2 HA TYR 42 HA TYR 42 5.801 10.001 -2.986 3 HB2 TYR 42 HB2 TYR 42 6.874 10.626 -0.912 4 HB3 TYR 42 HB3 TYR 42 5.201 11.173 -0.870 5 HD1 TYR 42 HD1 TYR 42 3.718 10.429 0.818 6 HD2 TYR 42 HD2 TYR 42 7.518 8.568 0.374 7 HE1 TYR 42 HE1 TYR 42 3.385 9.253 2.952 8 HE2 TYR 42 HE2 TYR 42 7.196 7.387 2.506 9 HH TYR 42 HH TYR 42 5.262 6.653 3.932 No H/Q in entry = 9 In of MODEL 7 1 HA PRO 43 HA PRO 43 7.884 6.102 -3.018 2 HB2 PRO 43 HB2 PRO 43 10.424 6.906 -3.454 3 HB3 PRO 43 HB3 PRO 43 9.174 7.010 -4.700 4 HG2 PRO 43 HG2 PRO 43 10.224 9.151 -2.887 5 HG3 PRO 43 HG3 PRO 43 9.870 9.231 -4.624 6 HD2 PRO 43 HD2 PRO 43 8.174 10.181 -2.725 7 HD3 PRO 43 HD3 PRO 43 7.614 9.525 -4.277 No H/Q in entry = 7 In of MODEL 7 1 H GLY 44 H GLY 44 9.095 4.742 -1.714 2 HA3 GLY 44 HA2 GLY 44 9.288 5.358 1.010 3 HA2 GLY 44 HA3 GLY 44 10.057 3.986 0.228 No H/Q in entry = 3 In of MODEL 7 1 H ASN 45 H ASN 45 10.836 6.174 2.289 2 HA ASN 45 HA ASN 45 12.747 7.222 2.938 3 HB2 ASN 45 HB2 ASN 45 13.758 5.029 2.409 4 HB3 ASN 45 HB3 ASN 45 14.024 5.563 0.752 5 HD21 ASN 45 HD21 ASN 45 14.713 6.515 4.094 6 HD22 ASN 45 HD22 ASN 45 16.299 7.122 3.775 No H/Q in entry = 6 In of MODEL 7 1 H GLY 46 H GLY 46 12.222 9.309 2.358 2 HA3 GLY 46 HA2 GLY 46 12.907 11.307 1.357 3 HA2 GLY 46 HA3 GLY 46 13.725 10.376 0.112 No H/Q in entry = 3 In of MODEL 8 1 H1 ALA 1 H2 ALA 1 -16.387 -2.989 11.941 2 H2 ALA 1 H1 ALA 1 -16.964 -4.537 11.476 3 H3 ALA 1 H3 ALA 1 -15.930 -4.382 12.834 4 HA ALA 1 HA ALA 1 -14.120 -3.818 11.539 5 HB3 ALA 1 HB1 ALA 1 -14.380 -6.151 11.586 6 HB2 ALA 1 HB2 ALA 1 -14.076 -5.759 9.894 7 HB1 ALA 1 HB3 ALA 1 -15.717 -6.110 10.436 No H/Q in entry = 7 In of MODEL 8 1 H MET 2 H MET 2 -13.184 -3.497 9.378 2 HA MET 2 HA MET 2 -14.991 -1.887 7.720 3 HB2 MET 2 HB2 MET 2 -12.037 -1.855 8.205 4 HB3 MET 2 HB3 MET 2 -12.674 -1.182 6.712 5 HG2 MET 2 HG2 MET 2 -12.524 0.648 8.124 6 HG3 MET 2 HG3 MET 2 -14.224 0.191 8.214 7 HE2 MET 2 HE1 MET 2 -11.404 0.734 11.623 8 HE1 MET 2 HE2 MET 2 -11.763 1.726 10.209 9 HE3 MET 2 HE3 MET 2 -10.771 0.278 10.041 No H/Q in entry = 9 In of MODEL 8 1 H ASP 3 H ASP 3 -15.470 -2.430 5.676 2 HA ASP 3 HA ASP 3 -14.990 -5.016 4.712 3 HB2 ASP 3 HB2 ASP 3 -15.725 -2.613 3.032 4 HB3 ASP 3 HB3 ASP 3 -16.066 -4.305 2.682 No H/Q in entry = 4 In of MODEL 8 1 H CYS 4 H CYS 4 -14.160 -5.145 2.247 2 HA CYS 4 HA CYS 4 -11.335 -4.726 2.430 3 HB2 CYS 4 HB2 CYS 4 -13.114 -5.808 0.245 4 HB3 CYS 4 HB3 CYS 4 -11.368 -5.664 0.067 No H/Q in entry = 4 In of MODEL 8 1 H THR 5 H THR 5 -10.084 -3.704 0.657 2 HA THR 5 HA THR 5 -11.429 -1.528 -0.729 3 HB THR 5 HB THR 5 -9.099 -1.047 1.135 4 HG1 THR 5 HG1 THR 5 -11.793 -0.188 1.331 5 HG23 THR 5 HG21 THR 5 -8.862 0.526 -0.581 6 HG22 THR 5 HG22 THR 5 -9.720 1.373 0.706 7 HG21 THR 5 HG23 THR 5 -10.602 0.782 -0.702 No H/Q in entry = 7 In of MODEL 8 1 H THR 6 H THR 6 -10.667 -3.510 -2.137 2 HA THR 6 HA THR 6 -8.076 -3.983 -2.871 3 HB THR 6 HB THR 6 -9.288 -4.097 -5.303 4 HG1 THR 6 HG1 THR 6 -11.333 -3.791 -5.077 5 HG22 THR 6 HG21 THR 6 -10.266 -6.302 -3.763 6 HG21 THR 6 HG22 THR 6 -8.604 -5.929 -3.304 7 HG23 THR 6 HG23 THR 6 -8.999 -6.264 -4.990 No H/Q in entry = 7 In of MODEL 8 1 H GLY 7 H GLY 7 -6.483 -2.924 -3.861 2 HA3 GLY 7 HA2 GLY 7 -6.751 -0.989 -5.860 3 HA2 GLY 7 HA3 GLY 7 -6.639 -0.148 -4.321 No H/Q in entry = 3 In of MODEL 8 1 HA PRO 8 HA PRO 8 -2.290 -0.627 -5.624 2 HB2 PRO 8 HB2 PRO 8 -1.818 1.708 -3.943 3 HB3 PRO 8 HB3 PRO 8 -1.582 1.525 -5.682 4 HG2 PRO 8 HG2 PRO 8 -3.527 3.085 -4.613 5 HG3 PRO 8 HG3 PRO 8 -3.695 2.268 -6.178 6 HD2 PRO 8 HD2 PRO 8 -4.802 1.495 -3.505 7 HD3 PRO 8 HD3 PRO 8 -5.567 1.419 -5.107 No H/Q in entry = 7 In of MODEL 8 1 H CYS 9 H CYS 9 -3.341 0.321 -2.348 2 HA CYS 9 HA CYS 9 -1.108 -1.189 -1.209 3 HB2 CYS 9 HB2 CYS 9 -2.550 1.166 -0.440 4 HB3 CYS 9 HB3 CYS 9 -2.690 -0.031 0.841 No H/Q in entry = 4 In of MODEL 8 1 H CYS 10 H CYS 10 -3.467 -2.481 -2.449 2 HA CYS 10 HA CYS 10 -4.374 -4.013 -0.100 3 HB2 CYS 10 HB2 CYS 10 -5.971 -2.530 -1.841 4 HB3 CYS 10 HB3 CYS 10 -6.169 -4.191 -2.378 No H/Q in entry = 4 In of MODEL 8 1 H ARG 11 H ARG 11 -3.501 -5.979 -0.132 2 HA ARG 11 HA ARG 11 -3.392 -7.421 -2.685 3 HB2 ARG 11 HB2 ARG 11 -1.144 -6.380 -1.917 4 HB3 ARG 11 HB3 ARG 11 -1.142 -7.664 -0.715 5 HG2 ARG 11 HG2 ARG 11 0.143 -8.432 -2.541 6 HG3 ARG 11 HG3 ARG 11 -1.394 -9.296 -2.607 7 HD2 ARG 11 HD2 ARG 11 -2.197 -7.798 -4.332 8 HD3 ARG 11 HD3 ARG 11 -0.723 -6.837 -4.220 9 HE ARG 11 HE ARG 11 0.315 -8.364 -5.560 10 HH11 ARG 11 HH11 ARG 11 -2.545 -9.842 -4.214 11 HH12 ARG 11 HH12 ARG 11 -2.398 -11.284 -5.161 12 HH21 ARG 11 HH21 ARG 11 0.510 -10.259 -6.807 13 HH22 ARG 11 HH22 ARG 11 -0.663 -11.522 -6.633 No H/Q in entry = 13 In of MODEL 8 1 H GLN 12 H GLN 12 -4.763 -7.410 0.210 2 HA GLN 12 HA GLN 12 -5.039 -10.299 0.244 3 HB2 GLN 12 HB2 GLN 12 -3.864 -8.717 2.507 4 HB3 GLN 12 HB3 GLN 12 -4.689 -10.242 2.793 5 HG2 GLN 12 HG2 GLN 12 -3.057 -11.124 0.950 6 HG3 GLN 12 HG3 GLN 12 -2.108 -9.712 1.411 7 HE21 GLN 12 HE21 GLN 12 -0.443 -10.888 2.294 8 HE22 GLN 12 HE22 GLN 12 -0.599 -11.781 3.764 No H/Q in entry = 8 In of MODEL 8 1 H CYS 13 H CYS 13 -6.563 -7.531 0.096 2 HA CYS 13 HA CYS 13 -8.722 -6.904 0.440 3 HB2 CYS 13 HB2 CYS 13 -8.860 -9.649 0.456 4 HB3 CYS 13 HB3 CYS 13 -9.577 -9.232 2.008 No H/Q in entry = 4 In of MODEL 8 1 H LYS 14 H LYS 14 -6.455 -7.010 2.650 2 HA LYS 14 HA LYS 14 -8.078 -5.638 4.610 3 HB2 LYS 14 HB2 LYS 14 -6.866 -8.301 5.092 4 HB3 LYS 14 HB3 LYS 14 -6.677 -7.115 6.376 5 HG2 LYS 14 HG2 LYS 14 -9.394 -7.359 5.283 6 HG3 LYS 14 HG3 LYS 14 -8.785 -8.776 6.141 7 HD2 LYS 14 HD2 LYS 14 -8.036 -6.826 7.846 8 HD3 LYS 14 HD3 LYS 14 -9.487 -6.096 7.156 9 HE2 LYS 14 HE2 LYS 14 -9.710 -8.929 7.948 10 HE3 LYS 14 HE3 LYS 14 -9.508 -7.773 9.264 11 HZ3 LYS 14 HZ1 LYS 14 -11.453 -6.638 8.638 12 HZ2 LYS 14 HZ2 LYS 14 -11.860 -8.279 8.583 13 HZ1 LYS 14 HZ3 LYS 14 -11.553 -7.436 7.149 No H/Q in entry = 13 In of MODEL 8 1 H LEU 15 H LEU 15 -6.427 -4.419 3.030 2 HA LEU 15 HA LEU 15 -4.644 -3.012 2.884 3 HB2 LEU 15 HB2 LEU 15 -4.168 -3.142 5.811 4 HB3 LEU 15 HB3 LEU 15 -4.202 -1.755 4.740 5 HG LEU 15 HG LEU 15 -6.647 -3.262 5.667 6 HD13 LEU 15 HD11 LEU 15 -6.231 -2.199 7.598 7 HD12 LEU 15 HD12 LEU 15 -6.832 -0.780 6.740 8 HD11 LEU 15 HD13 LEU 15 -5.096 -1.073 6.855 9 HD22 LEU 15 HD21 LEU 15 -7.592 -2.241 3.922 10 HD21 LEU 15 HD22 LEU 15 -6.177 -1.225 3.643 11 HD23 LEU 15 HD23 LEU 15 -7.388 -0.744 4.832 No H/Q in entry = 11 In of MODEL 8 1 H LYS 16 H LYS 16 -2.598 -3.283 2.292 2 HA LYS 16 HA LYS 16 -1.237 -5.715 2.760 3 HB2 LYS 16 HB2 LYS 16 -0.576 -3.122 1.445 4 HB3 LYS 16 HB3 LYS 16 0.755 -4.195 1.858 5 HG2 LYS 16 HG2 LYS 16 -0.684 -5.994 0.640 6 HG3 LYS 16 HG3 LYS 16 -1.461 -4.591 -0.096 7 HD2 LYS 16 HD2 LYS 16 1.491 -4.576 -0.067 8 HD3 LYS 16 HD3 LYS 16 0.731 -5.783 -1.107 9 HE2 LYS 16 HE2 LYS 16 -0.690 -3.869 -2.008 10 HE3 LYS 16 HE3 LYS 16 0.444 -2.792 -1.194 11 HZ3 LYS 16 HZ1 LYS 16 1.079 -3.094 -3.483 12 HZ2 LYS 16 HZ2 LYS 16 1.116 -4.775 -3.300 13 HZ1 LYS 16 HZ3 LYS 16 2.241 -3.811 -2.483 No H/Q in entry = 13 In of MODEL 8 1 HA PRO 17 HA PRO 17 0.729 -5.131 6.661 2 HB2 PRO 17 HB2 PRO 17 3.224 -6.196 6.071 3 HB3 PRO 17 HB3 PRO 17 1.808 -7.131 6.557 4 HG2 PRO 17 HG2 PRO 17 2.903 -6.627 3.824 5 HG3 PRO 17 HG3 PRO 17 2.192 -8.107 4.495 6 HD2 PRO 17 HD2 PRO 17 0.807 -6.521 2.839 7 HD3 PRO 17 HD3 PRO 17 0.019 -7.343 4.203 No H/Q in entry = 7 In of MODEL 8 1 H ALA 18 H ALA 18 1.419 -3.239 7.413 2 HA ALA 18 HA ALA 18 2.482 -1.142 6.053 3 HB2 ALA 18 HB1 ALA 18 3.398 -0.351 8.240 4 HB1 ALA 18 HB2 ALA 18 2.961 -1.917 8.923 5 HB3 ALA 18 HB3 ALA 18 1.707 -0.851 8.291 No H/Q in entry = 5 In of MODEL 8 1 H GLY 19 H GLY 19 4.672 -0.146 6.180 2 HA3 GLY 19 HA2 GLY 19 6.919 -0.204 5.708 3 HA2 GLY 19 HA3 GLY 19 6.992 -1.642 6.716 No H/Q in entry = 3 In of MODEL 8 1 H THR 20 H THR 20 4.839 -1.729 4.039 2 HA THR 20 HA THR 20 6.772 -3.364 2.532 3 HB THR 20 HB THR 20 3.774 -3.723 2.718 4 HG1 THR 20 HG1 THR 20 4.239 -4.905 4.365 5 HG23 THR 20 HG21 THR 20 3.850 -5.431 1.240 6 HG22 THR 20 HG22 THR 20 5.532 -5.821 1.603 7 HG21 THR 20 HG23 THR 20 5.149 -4.440 0.575 No H/Q in entry = 7 In of MODEL 8 1 H THR 21 H THR 21 7.022 -2.944 0.397 2 HA THR 21 HA THR 21 6.226 -0.463 -0.631 3 HB THR 21 HB THR 21 6.800 -2.177 -2.816 4 HG1 THR 21 HG1 THR 21 8.628 -2.581 -0.695 5 HG21 THR 21 HG21 THR 21 8.212 -0.035 -1.335 6 HG23 THR 21 HG22 THR 21 7.756 -0.132 -3.037 7 HG22 THR 21 HG23 THR 21 9.144 -1.044 -2.442 No H/Q in entry = 7 In of MODEL 8 1 H CYS 22 H CYS 22 4.460 0.217 -1.659 2 HA CYS 22 HA CYS 22 2.469 -1.807 -2.436 3 HB2 CYS 22 HB2 CYS 22 0.848 0.185 -2.226 4 HB3 CYS 22 HB3 CYS 22 1.461 -0.544 -0.747 No H/Q in entry = 4 In of MODEL 8 1 H TRP 23 H TRP 23 4.688 -0.799 -4.082 2 HA TRP 23 HA TRP 23 3.205 -0.346 -6.462 3 HB2 TRP 23 HB2 TRP 23 3.912 1.981 -5.014 4 HB3 TRP 23 HB3 TRP 23 4.984 1.910 -6.411 5 HD1 TRP 23 HD1 TRP 23 1.546 0.463 -6.852 6 HE1 TRP 23 HE1 TRP 23 0.149 1.992 -8.379 7 HE3 TRP 23 HE3 TRP 23 4.682 4.481 -7.072 8 HZ2 TRP 23 HZ2 TRP 23 0.343 4.550 -9.516 9 HZ3 TRP 23 HZ3 TRP 23 3.998 6.438 -8.399 10 HH2 TRP 23 HH2 TRP 23 1.873 6.470 -9.598 No H/Q in entry = 10 In of MODEL 8 1 H LYS 24 H LYS 24 6.405 0.764 -5.484 2 HA LYS 24 HA LYS 24 8.456 0.413 -6.432 3 HB2 LYS 24 HB2 LYS 24 9.243 -1.828 -6.266 4 HB3 LYS 24 HB3 LYS 24 8.085 -1.589 -4.966 5 HG2 LYS 24 HG2 LYS 24 6.998 -2.704 -7.471 6 HG3 LYS 24 HG3 LYS 24 8.107 -3.736 -6.571 7 HD2 LYS 24 HD2 LYS 24 6.690 -3.954 -4.801 8 HD3 LYS 24 HD3 LYS 24 5.979 -2.356 -5.033 9 HE2 LYS 24 HE2 LYS 24 4.342 -3.153 -6.339 10 HE3 LYS 24 HE3 LYS 24 5.443 -4.201 -7.232 11 HZ3 LYS 24 HZ1 LYS 24 4.185 -5.752 -6.179 12 HZ2 LYS 24 HZ2 LYS 24 3.864 -4.772 -4.838 13 HZ1 LYS 24 HZ3 LYS 24 5.366 -5.536 -4.986 No H/Q in entry = 13 In of MODEL 8 1 H THR 25 H THR 25 6.306 0.946 -8.291 2 HA THR 25 HA THR 25 6.558 -0.721 -10.582 3 HB THR 25 HB THR 25 5.713 1.984 -11.199 4 HG1 THR 25 HG1 THR 25 4.371 0.706 -9.055 5 HG22 THR 25 HG21 THR 25 3.490 0.751 -11.508 6 HG21 THR 25 HG22 THR 25 4.429 -0.714 -11.219 7 HG23 THR 25 HG23 THR 25 4.835 0.340 -12.573 No H/Q in entry = 7 In of MODEL 8 1 H SER 26 H SER 26 7.237 0.257 -12.740 2 HA SER 26 HA SER 26 9.991 0.943 -12.580 3 HB2 SER 26 HB2 SER 26 8.511 -0.254 -14.477 4 HB3 SER 26 HB3 SER 26 8.538 1.382 -15.134 5 HG SER 26 HG SER 26 10.345 -0.274 -15.586 No H/Q in entry = 5 In of MODEL 8 1 H VAL 27 H VAL 27 7.170 2.811 -12.411 2 HA VAL 27 HA VAL 27 8.525 5.229 -13.366 3 HB VAL 27 HB VAL 27 6.262 4.797 -14.250 4 HG11 VAL 27 HG11 VAL 27 5.367 3.643 -12.261 5 HG13 VAL 27 HG12 VAL 27 4.312 4.940 -12.821 6 HG12 VAL 27 HG13 VAL 27 5.334 5.184 -11.404 7 HG22 VAL 27 HG21 VAL 27 5.549 7.000 -14.141 8 HG21 VAL 27 HG22 VAL 27 7.257 7.133 -13.724 9 HG23 VAL 27 HG23 VAL 27 6.034 7.181 -12.454 No H/Q in entry = 9 In of MODEL 8 1 H SER 28 H SER 28 7.189 3.732 -10.498 2 HA SER 28 HA SER 28 8.521 5.712 -8.850 3 HB2 SER 28 HB2 SER 28 5.599 5.617 -9.224 4 HB3 SER 28 HB3 SER 28 6.130 5.680 -7.545 5 HG SER 28 HG SER 28 5.867 7.770 -8.439 No H/Q in entry = 5 In of MODEL 8 1 H SER 29 H SER 29 7.670 5.160 -6.410 2 HA SER 29 HA SER 29 7.166 2.444 -5.820 3 HB2 SER 29 HB2 SER 29 9.324 1.722 -5.011 4 HB3 SER 29 HB3 SER 29 9.526 2.269 -6.676 5 HG SER 29 HG SER 29 10.511 3.335 -4.323 No H/Q in entry = 5 In of MODEL 8 1 H HIS 30 H HIS 30 6.137 2.544 -3.941 2 HA HIS 30 HA HIS 30 7.073 4.458 -1.910 3 HB2 HIS 30 HB2 HIS 30 4.152 3.855 -2.321 4 HB3 HIS 30 HB3 HIS 30 4.879 5.180 -1.421 5 HD1 HIS 30 HD1 HIS 30 4.177 7.236 -2.619 6 HD2 HIS 30 HD2 HIS 30 5.409 4.258 -5.240 7 HE1 HIS 30 HE1 HIS 30 4.119 8.284 -4.908 8 HE2 HIS 30 HE2 HIS 30 4.758 6.432 -6.480 No H/Q in entry = 8 In of MODEL 8 1 H TYR 31 H TYR 31 5.242 3.843 0.071 2 HA TYR 31 HA TYR 31 5.488 0.957 0.510 3 HB2 TYR 31 HB2 TYR 31 6.712 3.131 2.152 4 HB3 TYR 31 HB3 TYR 31 6.093 1.704 2.977 5 HD1 TYR 31 HD1 TYR 31 8.291 2.623 0.098 6 HD2 TYR 31 HD2 TYR 31 7.510 -0.099 3.273 7 HE1 TYR 31 HE1 TYR 31 10.376 1.428 -0.422 8 HE2 TYR 31 HE2 TYR 31 9.594 -1.301 2.763 9 HH TYR 31 HH TYR 31 11.314 -0.869 -0.090 No H/Q in entry = 9 In of MODEL 8 1 H CYS 32 H CYS 32 4.067 0.133 2.169 2 HA CYS 32 HA CYS 32 1.622 1.713 2.355 3 HB2 CYS 32 HB2 CYS 32 1.959 -0.882 1.706 4 HB3 CYS 32 HB3 CYS 32 1.707 -1.044 3.441 No H/Q in entry = 4 In of MODEL 8 1 H THR 33 H THR 33 0.449 1.853 4.362 2 HA THR 33 HA THR 33 2.244 1.896 6.695 3 HB THR 33 HB THR 33 1.063 3.753 7.543 4 HG1 THR 33 HG1 THR 33 -0.902 3.324 5.544 5 HG23 THR 33 HG21 THR 33 1.064 5.434 5.824 6 HG22 THR 33 HG22 THR 33 1.052 4.196 4.568 7 HG21 THR 33 HG23 THR 33 2.458 4.374 5.617 No H/Q in entry = 7 In of MODEL 8 1 H GLY 34 H GLY 34 0.309 -0.223 5.516 2 HA3 GLY 34 HA2 GLY 34 -1.213 -1.761 6.303 3 HA2 GLY 34 HA3 GLY 34 -0.334 -1.576 7.812 No H/Q in entry = 3 In of MODEL 8 1 H ARG 35 H ARG 35 -2.074 1.096 6.401 2 HA ARG 35 HA ARG 35 -4.048 0.882 8.578 3 HB2 ARG 35 HB2 ARG 35 -2.330 2.877 8.367 4 HB3 ARG 35 HB3 ARG 35 -3.498 3.473 7.196 5 HG2 ARG 35 HG2 ARG 35 -5.215 3.023 9.107 6 HG3 ARG 35 HG3 ARG 35 -3.785 3.099 10.138 7 HD2 ARG 35 HD2 ARG 35 -3.324 5.293 8.755 8 HD3 ARG 35 HD3 ARG 35 -5.066 5.228 8.496 9 HE ARG 35 HE ARG 35 -4.362 4.922 11.247 10 HH11 ARG 35 HH11 ARG 35 -4.853 7.271 8.713 11 HH12 ARG 35 HH12 ARG 35 -5.244 8.555 9.808 12 HH21 ARG 35 HH21 ARG 35 -4.876 6.609 12.688 13 HH22 ARG 35 HH22 ARG 35 -5.256 8.180 12.064 No H/Q in entry = 13 In of MODEL 8 1 H SER 36 H SER 36 -3.563 1.605 5.177 2 HA SER 36 HA SER 36 -6.362 0.970 4.668 3 HB2 SER 36 HB2 SER 36 -5.053 3.591 3.947 4 HB3 SER 36 HB3 SER 36 -6.453 2.977 3.067 5 HG SER 36 HG SER 36 -6.258 3.866 5.718 No H/Q in entry = 5 In of MODEL 8 1 H CYS 37 H CYS 37 -6.736 0.911 2.194 2 HA CYS 37 HA CYS 37 -4.497 -0.578 1.061 3 HB2 CYS 37 HB2 CYS 37 -7.423 -0.411 0.408 4 HB3 CYS 37 HB3 CYS 37 -6.279 -1.133 -0.715 No H/Q in entry = 4 In of MODEL 8 1 H GLU 38 H GLU 38 -5.084 2.517 1.156 2 HA GLU 38 HA GLU 38 -4.755 3.052 -1.710 3 HB2 GLU 38 HB2 GLU 38 -5.338 4.934 0.584 4 HB3 GLU 38 HB3 GLU 38 -5.185 5.414 -1.100 5 HG2 GLU 38 HG2 GLU 38 -7.118 3.270 -0.640 6 HG3 GLU 38 HG3 GLU 38 -7.516 4.793 0.155 No H/Q in entry = 6 In of MODEL 8 1 H CYS 39 H CYS 39 -2.622 2.624 -2.102 2 HA CYS 39 HA CYS 39 -0.462 3.203 -0.442 3 HB2 CYS 39 HB2 CYS 39 -0.356 1.715 -2.416 4 HB3 CYS 39 HB3 CYS 39 -0.493 3.119 -3.466 No H/Q in entry = 4 In of MODEL 8 1 HA PRO 40 HA PRO 40 -0.236 7.636 -0.482 2 HB2 PRO 40 HB2 PRO 40 2.498 7.841 -0.078 3 HB3 PRO 40 HB3 PRO 40 1.296 7.637 1.200 4 HG2 PRO 40 HG2 PRO 40 3.029 5.591 -0.118 5 HG3 PRO 40 HG3 PRO 40 2.569 5.743 1.588 6 HD2 PRO 40 HD2 PRO 40 1.404 3.940 -0.012 7 HD3 PRO 40 HD3 PRO 40 0.477 4.799 1.237 No H/Q in entry = 7 In of MODEL 8 1 H SER 41 H SER 41 0.576 9.360 -1.752 2 HA SER 41 HA SER 41 1.474 8.502 -4.399 3 HB2 SER 41 HB2 SER 41 0.600 11.289 -3.660 4 HB3 SER 41 HB3 SER 41 0.586 10.519 -5.246 5 HG SER 41 HG SER 41 -1.494 10.679 -4.121 No H/Q in entry = 5 In of MODEL 8 1 H TYR 42 H TYR 42 3.219 8.827 -1.946 2 HA TYR 42 HA TYR 42 5.276 10.422 -3.277 3 HB2 TYR 42 HB2 TYR 42 5.866 11.627 -1.284 4 HB3 TYR 42 HB3 TYR 42 4.142 11.854 -1.557 5 HD1 TYR 42 HD1 TYR 42 2.584 11.289 0.110 6 HD2 TYR 42 HD2 TYR 42 6.592 9.902 0.437 7 HE1 TYR 42 HE1 TYR 42 2.119 10.503 2.393 8 HE2 TYR 42 HE2 TYR 42 6.138 9.111 2.720 9 HH TYR 42 HH TYR 42 3.186 8.619 3.944 No H/Q in entry = 9 In of MODEL 8 1 HA PRO 43 HA PRO 43 7.739 6.917 -2.160 2 HB2 PRO 43 HB2 PRO 43 10.209 7.945 -2.514 3 HB3 PRO 43 HB3 PRO 43 9.133 7.586 -3.870 4 HG2 PRO 43 HG2 PRO 43 9.685 10.210 -2.535 5 HG3 PRO 43 HG3 PRO 43 9.565 9.841 -4.266 6 HD2 PRO 43 HD2 PRO 43 7.531 10.952 -2.849 7 HD3 PRO 43 HD3 PRO 43 7.264 9.885 -4.242 No H/Q in entry = 7 In of MODEL 8 1 H GLY 44 H GLY 44 8.902 6.076 -0.442 2 HA3 GLY 44 HA2 GLY 44 8.962 7.752 1.941 3 HA2 GLY 44 HA3 GLY 44 9.170 6.008 1.888 No H/Q in entry = 3 In of MODEL 8 1 H ASN 45 H ASN 45 10.892 6.855 3.485 2 HA ASN 45 HA ASN 45 13.097 7.079 3.994 3 HB2 ASN 45 HB2 ASN 45 13.381 6.091 1.151 4 HB3 ASN 45 HB3 ASN 45 14.738 6.293 2.255 5 HD21 ASN 45 HD21 ASN 45 13.897 5.341 4.581 6 HD22 ASN 45 HD22 ASN 45 13.448 3.678 4.459 No H/Q in entry = 6 In of MODEL 8 1 H GLY 46 H GLY 46 11.620 9.362 2.958 2 HA3 GLY 46 HA2 GLY 46 12.042 11.557 2.435 3 HA2 GLY 46 HA3 GLY 46 13.737 11.209 2.743 No H/Q in entry = 3 In of MODEL 9 1 H1 ALA 1 H2 ALA 1 -16.411 -4.151 -1.695 2 H2 ALA 1 H1 ALA 1 -17.517 -5.391 -2.127 3 H3 ALA 1 H3 ALA 1 -17.164 -4.133 -3.237 4 HA ALA 1 HA ALA 1 -18.276 -2.563 -2.019 5 HB3 ALA 1 HB1 ALA 1 -19.683 -5.185 -2.253 6 HB2 ALA 1 HB2 ALA 1 -19.916 -3.697 -3.170 7 HB1 ALA 1 HB3 ALA 1 -20.508 -3.813 -1.513 No H/Q in entry = 7 In of MODEL 9 1 H MET 2 H MET 2 -16.994 -2.141 -0.131 2 HA MET 2 HA MET 2 -16.694 -1.884 2.109 3 HB2 MET 2 HB2 MET 2 -19.174 -1.418 1.938 4 HB3 MET 2 HB3 MET 2 -19.445 -3.085 2.425 5 HG2 MET 2 HG2 MET 2 -17.783 -2.286 4.383 6 HG3 MET 2 HG3 MET 2 -18.586 -0.762 4.009 7 HE1 MET 2 HE1 MET 2 -18.601 -1.593 6.604 8 HE3 MET 2 HE2 MET 2 -19.103 -3.260 6.884 9 HE2 MET 2 HE3 MET 2 -20.202 -1.933 7.261 No H/Q in entry = 9 In of MODEL 9 1 H ASP 3 H ASP 3 -15.798 -4.306 0.873 2 HA ASP 3 HA ASP 3 -15.706 -6.008 3.256 3 HB2 ASP 3 HB2 ASP 3 -15.910 -8.036 1.859 4 HB3 ASP 3 HB3 ASP 3 -17.362 -7.042 1.795 No H/Q in entry = 4 In of MODEL 9 1 H CYS 4 H CYS 4 -13.686 -6.485 3.799 2 HA CYS 4 HA CYS 4 -11.430 -6.765 3.724 3 HB2 CYS 4 HB2 CYS 4 -12.255 -7.599 0.976 4 HB3 CYS 4 HB3 CYS 4 -10.541 -7.398 1.322 No H/Q in entry = 4 In of MODEL 9 1 H THR 5 H THR 5 -9.828 -5.330 3.752 2 HA THR 5 HA THR 5 -10.150 -2.732 2.732 3 HB THR 5 HB THR 5 -7.418 -3.755 3.330 4 HG1 THR 5 HG1 THR 5 -9.428 -3.466 5.308 5 HG23 THR 5 HG21 THR 5 -7.027 -1.708 4.257 6 HG22 THR 5 HG22 THR 5 -8.715 -1.465 4.707 7 HG21 THR 5 HG23 THR 5 -8.216 -1.281 3.026 No H/Q in entry = 7 In of MODEL 9 1 H THR 6 H THR 6 -10.608 -3.025 0.493 2 HA THR 6 HA THR 6 -8.548 -4.118 -1.225 3 HB THR 6 HB THR 6 -10.102 -3.646 -3.050 4 HG1 THR 6 HG1 THR 6 -11.774 -2.481 -1.082 5 HG23 THR 6 HG21 THR 6 -10.927 -5.615 -2.415 6 HG22 THR 6 HG22 THR 6 -12.258 -4.671 -1.747 7 HG21 THR 6 HG23 THR 6 -10.926 -5.176 -0.707 No H/Q in entry = 7 In of MODEL 9 1 H GLY 7 H GLY 7 -6.962 -2.996 -2.140 2 HA3 GLY 7 HA2 GLY 7 -7.096 -0.507 -3.311 3 HA2 GLY 7 HA3 GLY 7 -6.658 -0.200 -1.638 No H/Q in entry = 3 In of MODEL 9 1 HA PRO 8 HA PRO 8 -2.831 -1.251 -4.143 2 HB2 PRO 8 HB2 PRO 8 -1.617 1.143 -4.146 3 HB3 PRO 8 HB3 PRO 8 -2.856 0.726 -5.336 4 HG2 PRO 8 HG2 PRO 8 -3.103 2.357 -2.837 5 HG3 PRO 8 HG3 PRO 8 -3.779 2.668 -4.447 6 HD2 PRO 8 HD2 PRO 8 -5.211 1.577 -2.387 7 HD3 PRO 8 HD3 PRO 8 -5.566 1.274 -4.098 No H/Q in entry = 7 In of MODEL 9 1 H CYS 9 H CYS 9 -3.625 -0.472 -1.027 2 HA CYS 9 HA CYS 9 -0.834 -0.784 -0.145 3 HB2 CYS 9 HB2 CYS 9 -2.415 1.420 0.341 4 HB3 CYS 9 HB3 CYS 9 -2.604 0.474 1.813 No H/Q in entry = 4 In of MODEL 9 1 H CYS 10 H CYS 10 -3.191 -2.681 -0.596 2 HA CYS 10 HA CYS 10 -2.943 -4.022 2.006 3 HB2 CYS 10 HB2 CYS 10 -5.487 -3.916 0.378 4 HB3 CYS 10 HB3 CYS 10 -5.267 -4.720 1.929 No H/Q in entry = 4 In of MODEL 9 1 H ARG 11 H ARG 11 -2.500 -6.152 1.918 2 HA ARG 11 HA ARG 11 -1.478 -7.322 -0.372 3 HB2 ARG 11 HB2 ARG 11 -2.342 -8.332 2.287 4 HB3 ARG 11 HB3 ARG 11 -2.094 -9.523 1.018 5 HG2 ARG 11 HG2 ARG 11 0.048 -7.526 1.351 6 HG3 ARG 11 HG3 ARG 11 -0.158 -8.680 2.670 7 HD2 ARG 11 HD2 ARG 11 0.162 -9.415 -0.238 8 HD3 ARG 11 HD3 ARG 11 1.460 -9.435 0.955 9 HE ARG 11 HE ARG 11 -0.579 -11.406 0.597 10 HH11 ARG 11 HH11 ARG 11 1.531 -9.931 2.953 11 HH12 ARG 11 HH12 ARG 11 1.534 -11.311 3.999 12 HH21 ARG 11 HH21 ARG 11 -0.577 -13.222 1.971 13 HH22 ARG 11 HH22 ARG 11 0.338 -13.180 3.441 No H/Q in entry = 13 In of MODEL 9 1 H GLN 12 H GLN 12 -4.303 -8.785 1.198 2 HA GLN 12 HA GLN 12 -5.714 -8.786 -1.367 3 HB2 GLN 12 HB2 GLN 12 -4.979 -11.221 0.241 4 HB3 GLN 12 HB3 GLN 12 -6.317 -11.228 -0.901 5 HG2 GLN 12 HG2 GLN 12 -4.628 -10.419 -2.627 6 HG3 GLN 12 HG3 GLN 12 -3.393 -10.872 -1.453 7 HE21 GLN 12 HE21 GLN 12 -5.211 -11.916 -4.020 8 HE22 GLN 12 HE22 GLN 12 -5.008 -13.621 -3.828 No H/Q in entry = 8 In of MODEL 9 1 H CYS 13 H CYS 13 -5.873 -7.907 1.727 2 HA CYS 13 HA CYS 13 -8.637 -7.552 1.777 3 HB2 CYS 13 HB2 CYS 13 -8.678 -10.014 2.078 4 HB3 CYS 13 HB3 CYS 13 -7.726 -9.829 3.547 No H/Q in entry = 4 In of MODEL 9 1 H LYS 14 H LYS 14 -5.661 -7.904 3.621 2 HA LYS 14 HA LYS 14 -6.660 -5.869 5.501 3 HB2 LYS 14 HB2 LYS 14 -5.840 -8.279 6.237 4 HB3 LYS 14 HB3 LYS 14 -4.257 -7.522 6.127 5 HG2 LYS 14 HG2 LYS 14 -6.253 -5.963 7.603 6 HG3 LYS 14 HG3 LYS 14 -5.833 -7.513 8.333 7 HD2 LYS 14 HD2 LYS 14 -3.425 -6.872 8.114 8 HD3 LYS 14 HD3 LYS 14 -3.957 -5.272 7.592 9 HE2 LYS 14 HE2 LYS 14 -4.923 -6.459 10.169 10 HE3 LYS 14 HE3 LYS 14 -3.366 -5.637 10.078 11 HZ3 LYS 14 HZ1 LYS 14 -4.383 -3.624 9.535 12 HZ2 LYS 14 HZ2 LYS 14 -5.375 -4.263 10.747 13 HZ1 LYS 14 HZ3 LYS 14 -5.855 -4.354 9.127 No H/Q in entry = 13 In of MODEL 9 1 H LEU 15 H LEU 15 -5.105 -4.299 6.276 2 HA LEU 15 HA LEU 15 -3.736 -2.998 4.218 3 HB2 LEU 15 HB2 LEU 15 -3.145 -2.693 7.157 4 HB3 LEU 15 HB3 LEU 15 -2.911 -1.501 5.893 5 HG LEU 15 HG LEU 15 -5.688 -2.402 6.150 6 HD11 LEU 15 HD11 LEU 15 -4.195 -1.426 8.506 7 HD13 LEU 15 HD12 LEU 15 -5.635 -2.440 8.411 8 HD12 LEU 15 HD13 LEU 15 -5.771 -0.694 8.202 9 HD23 LEU 15 HD21 LEU 15 -5.784 0.237 6.377 10 HD22 LEU 15 HD22 LEU 15 -5.524 -0.559 4.825 11 HD21 LEU 15 HD23 LEU 15 -4.154 0.099 5.719 No H/Q in entry = 11 In of MODEL 9 1 H LYS 16 H LYS 16 -1.776 -3.263 3.353 2 HA LYS 16 HA LYS 16 -0.153 -5.456 3.960 3 HB2 LYS 16 HB2 LYS 16 0.410 -2.913 2.436 4 HB3 LYS 16 HB3 LYS 16 1.578 -4.221 2.562 5 HG2 LYS 16 HG2 LYS 16 -0.501 -5.636 1.704 6 HG3 LYS 16 HG3 LYS 16 -0.947 -4.068 1.028 7 HD2 LYS 16 HD2 LYS 16 1.549 -4.056 0.222 8 HD3 LYS 16 HD3 LYS 16 1.404 -5.803 0.421 9 HE2 LYS 16 HE2 LYS 16 -0.824 -5.414 -0.945 10 HE3 LYS 16 HE3 LYS 16 0.043 -3.983 -1.500 11 HZ3 LYS 16 HZ1 LYS 16 1.753 -5.305 -2.397 12 HZ2 LYS 16 HZ2 LYS 16 0.312 -6.042 -2.887 13 HZ1 LYS 16 HZ3 LYS 16 1.209 -6.704 -1.615 No H/Q in entry = 13 In of MODEL 9 1 HA PRO 17 HA PRO 17 2.124 -4.299 7.566 2 HB2 PRO 17 HB2 PRO 17 4.603 -5.327 6.792 3 HB3 PRO 17 HB3 PRO 17 3.328 -6.221 7.624 4 HG2 PRO 17 HG2 PRO 17 4.012 -6.147 4.722 5 HG3 PRO 17 HG3 PRO 17 3.449 -7.507 5.711 6 HD2 PRO 17 HD2 PRO 17 1.802 -6.241 4.022 7 HD3 PRO 17 HD3 PRO 17 1.229 -6.829 5.598 No H/Q in entry = 7 In of MODEL 9 1 H ALA 18 H ALA 18 2.798 -2.304 8.000 2 HA ALA 18 HA ALA 18 3.592 -0.360 6.274 3 HB3 ALA 18 HB1 ALA 18 3.137 -0.326 8.857 4 HB2 ALA 18 HB2 ALA 18 4.117 0.929 8.098 5 HB1 ALA 18 HB3 ALA 18 4.897 -0.402 8.952 No H/Q in entry = 5 In of MODEL 9 1 H GLY 19 H GLY 19 5.701 0.703 5.949 2 HA3 GLY 19 HA2 GLY 19 7.907 0.685 5.302 3 HA2 GLY 19 HA3 GLY 19 8.145 -0.647 6.423 No H/Q in entry = 3 In of MODEL 9 1 H THR 20 H THR 20 5.716 -1.090 4.043 2 HA THR 20 HA THR 20 7.566 -2.692 2.402 3 HB THR 20 HB THR 20 4.735 -3.398 3.207 4 HG1 THR 20 HG1 THR 20 5.767 -5.108 4.297 5 HG23 THR 20 HG21 THR 20 4.684 -5.092 1.761 6 HG22 THR 20 HG22 THR 20 6.395 -5.463 1.978 7 HG21 THR 20 HG23 THR 20 5.905 -4.168 0.885 No H/Q in entry = 7 In of MODEL 9 1 H THR 21 H THR 21 7.528 -2.231 0.288 2 HA THR 21 HA THR 21 6.294 -0.081 -0.839 3 HB THR 21 HB THR 21 8.096 -1.468 -1.877 4 HG1 THR 21 HG1 THR 21 5.830 -0.716 -3.383 5 HG23 THR 21 HG21 THR 21 7.800 -3.504 -2.712 6 HG22 THR 21 HG22 THR 21 6.215 -3.105 -3.377 7 HG21 THR 21 HG23 THR 21 6.372 -3.558 -1.679 No H/Q in entry = 7 In of MODEL 9 1 H CYS 22 H CYS 22 4.231 0.448 -1.027 2 HA CYS 22 HA CYS 22 2.176 -1.580 -0.997 3 HB2 CYS 22 HB2 CYS 22 0.641 0.171 -0.632 4 HB3 CYS 22 HB3 CYS 22 2.080 0.624 0.268 No H/Q in entry = 4 In of MODEL 9 1 H TRP 23 H TRP 23 3.432 0.819 -3.271 2 HA TRP 23 HA TRP 23 1.591 -0.188 -5.311 3 HB2 TRP 23 HB2 TRP 23 2.188 2.367 -4.718 4 HB3 TRP 23 HB3 TRP 23 3.404 2.062 -5.953 5 HD1 TRP 23 HD1 TRP 23 0.879 -0.042 -7.195 6 HE1 TRP 23 HE1 TRP 23 -0.711 1.133 -8.843 7 HE3 TRP 23 HE3 TRP 23 1.979 4.816 -6.057 8 HZ2 TRP 23 HZ2 TRP 23 -1.407 3.769 -9.561 9 HZ3 TRP 23 HZ3 TRP 23 0.808 6.607 -7.272 10 HH2 TRP 23 HH2 TRP 23 -0.849 6.091 -8.990 No H/Q in entry = 10 In of MODEL 9 1 H LYS 24 H LYS 24 4.917 1.026 -5.529 2 HA LYS 24 HA LYS 24 6.724 0.286 -6.700 3 HB2 LYS 24 HB2 LYS 24 5.893 -1.784 -5.068 4 HB3 LYS 24 HB3 LYS 24 6.046 -2.555 -6.640 5 HG2 LYS 24 HG2 LYS 24 8.357 -1.472 -6.748 6 HG3 LYS 24 HG3 LYS 24 8.155 -1.174 -5.020 7 HD2 LYS 24 HD2 LYS 24 9.266 -3.210 -5.058 8 HD3 LYS 24 HD3 LYS 24 7.577 -3.696 -4.901 9 HE2 LYS 24 HE2 LYS 24 8.294 -5.097 -6.579 10 HE3 LYS 24 HE3 LYS 24 7.651 -3.746 -7.510 11 HZ1 LYS 24 HZ1 LYS 24 10.508 -3.904 -6.764 12 HZ3 LYS 24 HZ2 LYS 24 9.788 -2.959 -7.968 13 HZ2 LYS 24 HZ3 LYS 24 9.914 -4.634 -8.171 No H/Q in entry = 13 In of MODEL 9 1 H THR 25 H THR 25 4.189 0.797 -8.121 2 HA THR 25 HA THR 25 3.660 -1.041 -10.142 3 HB THR 25 HB THR 25 2.167 0.796 -9.805 4 HG1 THR 25 HG1 THR 25 1.840 1.324 -11.876 5 HG21 THR 25 HG21 THR 25 4.481 2.373 -9.580 6 HG23 THR 25 HG22 THR 25 2.799 2.864 -9.379 7 HG22 THR 25 HG23 THR 25 3.571 2.986 -10.960 No H/Q in entry = 7 In of MODEL 9 1 H SER 26 H SER 26 4.056 -0.453 -12.553 2 HA SER 26 HA SER 26 6.916 -0.540 -12.946 3 HB2 SER 26 HB2 SER 26 4.728 -0.600 -15.037 4 HB3 SER 26 HB3 SER 26 6.405 -1.104 -15.243 5 HG SER 26 HG SER 26 4.564 -2.705 -14.697 No H/Q in entry = 5 In of MODEL 9 1 H VAL 27 H VAL 27 6.625 1.837 -11.952 2 HA VAL 27 HA VAL 27 7.656 3.622 -13.804 3 HB VAL 27 HB VAL 27 5.427 3.651 -14.827 4 HG11 VAL 27 HG11 VAL 27 4.480 4.607 -12.129 5 HG13 VAL 27 HG12 VAL 27 4.091 3.064 -12.890 6 HG12 VAL 27 HG13 VAL 27 3.508 4.570 -13.599 7 HG22 VAL 27 HG21 VAL 27 5.291 5.942 -15.112 8 HG21 VAL 27 HG22 VAL 27 6.941 5.741 -14.522 9 HG23 VAL 27 HG23 VAL 27 5.671 6.279 -13.423 No H/Q in entry = 9 In of MODEL 9 1 H SER 28 H SER 28 5.684 3.232 -10.927 2 HA SER 28 HA SER 28 7.336 5.260 -9.579 3 HB2 SER 28 HB2 SER 28 4.354 4.822 -9.300 4 HB3 SER 28 HB3 SER 28 5.307 5.818 -8.201 5 HG SER 28 HG SER 28 5.934 7.032 -10.115 No H/Q in entry = 5 In of MODEL 9 1 H SER 29 H SER 29 6.693 4.990 -7.033 2 HA SER 29 HA SER 29 6.313 2.300 -6.171 3 HB2 SER 29 HB2 SER 29 8.710 2.323 -5.065 4 HB3 SER 29 HB3 SER 29 8.491 1.739 -6.714 5 HG SER 29 HG SER 29 9.720 4.050 -5.789 No H/Q in entry = 5 In of MODEL 9 1 H HIS 30 H HIS 30 5.501 2.343 -4.181 2 HA HIS 30 HA HIS 30 6.246 4.529 -2.372 3 HB2 HIS 30 HB2 HIS 30 3.390 3.669 -2.886 4 HB3 HIS 30 HB3 HIS 30 3.918 4.917 -1.761 5 HD1 HIS 30 HD1 HIS 30 3.486 7.163 -2.671 6 HD2 HIS 30 HD2 HIS 30 4.465 4.458 -5.668 7 HE1 HIS 30 HE1 HIS 30 3.417 8.479 -4.813 8 HE2 HIS 30 HE2 HIS 30 4.100 6.843 -6.602 No H/Q in entry = 8 In of MODEL 9 1 H TYR 31 H TYR 31 5.918 4.059 -0.135 2 HA TYR 31 HA TYR 31 5.818 1.171 0.405 3 HB2 TYR 31 HB2 TYR 31 7.470 3.359 1.411 4 HB3 TYR 31 HB3 TYR 31 6.789 2.372 2.700 5 HD1 TYR 31 HD1 TYR 31 8.712 1.255 3.474 6 HD2 TYR 31 HD2 TYR 31 7.795 1.215 -0.680 7 HE1 TYR 31 HE1 TYR 31 10.462 -0.434 3.110 8 HE2 TYR 31 HE2 TYR 31 9.541 -0.476 -1.056 9 HH TYR 31 HH TYR 31 11.880 -1.074 0.469 No H/Q in entry = 9 In of MODEL 9 1 H CYS 32 H CYS 32 4.262 0.325 1.655 2 HA CYS 32 HA CYS 32 2.059 1.948 2.448 3 HB2 CYS 32 HB2 CYS 32 2.209 -0.621 1.782 4 HB3 CYS 32 HB3 CYS 32 2.395 -0.816 3.521 No H/Q in entry = 4 In of MODEL 9 1 H THR 33 H THR 33 1.305 2.386 4.532 2 HA THR 33 HA THR 33 3.410 2.389 6.579 3 HB THR 33 HB THR 33 2.375 4.282 7.546 4 HG1 THR 33 HG1 THR 33 0.274 4.046 7.624 5 HG23 THR 33 HG21 THR 33 2.238 5.921 5.841 6 HG22 THR 33 HG22 THR 33 1.869 4.707 4.616 7 HG21 THR 33 HG23 THR 33 3.470 4.758 5.353 No H/Q in entry = 7 In of MODEL 9 1 H GLY 34 H GLY 34 1.331 0.250 5.779 2 HA3 GLY 34 HA2 GLY 34 -0.103 -1.227 6.823 3 HA2 GLY 34 HA3 GLY 34 1.030 -1.058 8.155 No H/Q in entry = 3 In of MODEL 9 1 H ARG 35 H ARG 35 -1.417 1.122 6.741 2 HA ARG 35 HA ARG 35 -2.915 1.043 9.235 3 HB2 ARG 35 HB2 ARG 35 -1.072 2.929 9.150 4 HB3 ARG 35 HB3 ARG 35 -2.273 3.754 8.166 5 HG2 ARG 35 HG2 ARG 35 -3.891 3.212 10.108 6 HG3 ARG 35 HG3 ARG 35 -2.415 2.956 11.041 7 HD2 ARG 35 HD2 ARG 35 -1.839 5.311 9.858 8 HD3 ARG 35 HD3 ARG 35 -3.592 5.446 9.990 9 HE ARG 35 HE ARG 35 -1.687 5.567 12.123 10 HH11 ARG 35 HH11 ARG 35 -4.978 4.736 11.312 11 HH12 ARG 35 HH12 ARG 35 -5.571 4.994 12.919 12 HH21 ARG 35 HH21 ARG 35 -2.465 5.906 14.237 13 HH22 ARG 35 HH22 ARG 35 -4.144 5.658 14.579 No H/Q in entry = 13 In of MODEL 9 1 H SER 36 H SER 36 -2.649 2.436 5.991 2 HA SER 36 HA SER 36 -5.560 2.106 5.714 3 HB2 SER 36 HB2 SER 36 -5.043 4.498 6.055 4 HB3 SER 36 HB3 SER 36 -3.959 4.452 4.665 5 HG SER 36 HG SER 36 -6.731 4.467 4.764 No H/Q in entry = 5 In of MODEL 9 1 H CYS 37 H CYS 37 -6.310 1.844 3.515 2 HA CYS 37 HA CYS 37 -4.548 0.173 1.986 3 HB2 CYS 37 HB2 CYS 37 -7.270 0.302 2.310 4 HB3 CYS 37 HB3 CYS 37 -7.058 0.989 0.704 No H/Q in entry = 4 In of MODEL 9 1 H GLU 38 H GLU 38 -4.972 3.479 2.134 2 HA GLU 38 HA GLU 38 -4.671 4.052 -0.675 3 HB2 GLU 38 HB2 GLU 38 -4.481 5.817 1.770 4 HB3 GLU 38 HB3 GLU 38 -4.373 6.404 0.117 5 HG2 GLU 38 HG2 GLU 38 -6.617 5.807 -0.338 6 HG3 GLU 38 HG3 GLU 38 -6.744 4.884 1.159 No H/Q in entry = 6 In of MODEL 9 1 H CYS 39 H CYS 39 -2.836 5.133 -1.604 2 HA CYS 39 HA CYS 39 -0.309 4.442 -0.258 3 HB2 CYS 39 HB2 CYS 39 -1.130 4.310 -3.141 4 HB3 CYS 39 HB3 CYS 39 0.567 4.505 -2.717 No H/Q in entry = 4 In of MODEL 9 1 HA PRO 40 HA PRO 40 0.591 8.791 -0.063 2 HB2 PRO 40 HB2 PRO 40 3.403 7.882 -0.410 3 HB3 PRO 40 HB3 PRO 40 2.698 8.908 0.844 4 HG2 PRO 40 HG2 PRO 40 3.353 6.379 1.364 5 HG3 PRO 40 HG3 PRO 40 1.887 7.103 2.052 6 HD2 PRO 40 HD2 PRO 40 2.171 5.190 -0.225 7 HD3 PRO 40 HD3 PRO 40 0.912 5.282 1.024 No H/Q in entry = 7 In of MODEL 9 1 H SER 41 H SER 41 2.114 10.367 -1.280 2 HA SER 41 HA SER 41 1.967 9.705 -4.145 3 HB2 SER 41 HB2 SER 41 0.522 11.573 -3.512 4 HB3 SER 41 HB3 SER 41 1.893 12.410 -2.783 5 HG SER 41 HG SER 41 1.726 11.680 -5.521 No H/Q in entry = 5 In of MODEL 9 1 H TYR 42 H TYR 42 4.175 9.008 -2.380 2 HA TYR 42 HA TYR 42 6.317 9.935 -4.019 3 HB2 TYR 42 HB2 TYR 42 7.620 11.087 -2.328 4 HB3 TYR 42 HB3 TYR 42 6.057 11.879 -2.498 5 HD1 TYR 42 HD1 TYR 42 4.487 11.920 -0.685 6 HD2 TYR 42 HD2 TYR 42 8.116 9.729 -0.331 7 HE1 TYR 42 HE1 TYR 42 4.108 11.694 1.734 8 HE2 TYR 42 HE2 TYR 42 7.748 9.496 2.088 9 HH TYR 42 HH TYR 42 5.495 11.313 3.788 No H/Q in entry = 9 In of MODEL 9 1 HA PRO 43 HA PRO 43 7.885 6.037 -2.657 2 HB2 PRO 43 HB2 PRO 43 10.494 6.287 -3.318 3 HB3 PRO 43 HB3 PRO 43 9.222 6.102 -4.531 4 HG2 PRO 43 HG2 PRO 43 10.602 8.591 -3.600 5 HG3 PRO 43 HG3 PRO 43 10.194 8.091 -5.251 6 HD2 PRO 43 HD2 PRO 43 8.707 9.873 -3.844 7 HD3 PRO 43 HD3 PRO 43 8.005 8.778 -5.052 No H/Q in entry = 7 In of MODEL 9 1 H GLY 44 H GLY 44 9.002 5.055 -0.969 2 HA3 GLY 44 HA2 GLY 44 9.357 6.544 1.380 3 HA2 GLY 44 HA3 GLY 44 9.922 4.900 1.127 No H/Q in entry = 3 In of MODEL 9 1 H ASN 45 H ASN 45 11.562 6.056 2.663 2 HA ASN 45 HA ASN 45 13.707 6.734 2.997 3 HB2 ASN 45 HB2 ASN 45 13.870 5.861 0.115 4 HB3 ASN 45 HB3 ASN 45 15.276 6.447 0.999 5 HD21 ASN 45 HD21 ASN 45 15.554 5.349 3.193 6 HD22 ASN 45 HD22 ASN 45 15.370 3.631 3.202 No H/Q in entry = 6 In of MODEL 9 1 H GLY 46 H GLY 46 12.856 8.892 3.343 2 HA3 GLY 46 HA2 GLY 46 14.153 11.013 2.636 3 HA2 GLY 46 HA3 GLY 46 13.318 10.753 1.111 No H/Q in entry = 3 In of MODEL 10 1 H1 ALA 1 H3 ALA 1 -17.029 -10.207 4.607 2 H2 ALA 1 H2 ALA 1 -15.400 -10.138 4.072 3 H3 ALA 1 H1 ALA 1 -15.759 -10.634 5.675 4 HA ALA 1 HA ALA 1 -16.283 -8.567 6.366 5 HB2 ALA 1 HB1 ALA 1 -14.430 -7.177 5.776 6 HB3 ALA 1 HB2 ALA 1 -14.200 -8.038 4.254 7 HB1 ALA 1 HB3 ALA 1 -13.874 -8.850 5.785 No H/Q in entry = 7 In of MODEL 10 1 H MET 2 H MET 2 -16.789 -6.291 5.904 2 HA MET 2 HA MET 2 -18.486 -6.091 3.516 3 HB2 MET 2 HB2 MET 2 -18.543 -4.669 6.173 4 HB3 MET 2 HB3 MET 2 -19.485 -4.121 4.793 5 HG2 MET 2 HG2 MET 2 -20.430 -6.498 4.737 6 HG3 MET 2 HG3 MET 2 -19.752 -6.660 6.356 7 HE3 MET 2 HE1 MET 2 -23.280 -6.789 6.639 8 HE2 MET 2 HE2 MET 2 -22.619 -6.221 8.172 9 HE1 MET 2 HE3 MET 2 -21.703 -7.359 7.185 No H/Q in entry = 9 In of MODEL 10 1 H ASP 3 H ASP 3 -15.836 -4.574 5.220 2 HA ASP 3 HA ASP 3 -15.460 -2.782 2.917 3 HB2 ASP 3 HB2 ASP 3 -14.573 -1.068 4.497 4 HB3 ASP 3 HB3 ASP 3 -16.285 -1.409 4.727 No H/Q in entry = 4 In of MODEL 10 1 H CYS 4 H CYS 4 -13.775 -3.692 1.902 2 HA CYS 4 HA CYS 4 -11.489 -4.612 3.496 3 HB2 CYS 4 HB2 CYS 4 -12.424 -5.209 0.701 4 HB3 CYS 4 HB3 CYS 4 -10.770 -5.554 1.194 No H/Q in entry = 4 In of MODEL 10 1 H THR 5 H THR 5 -12.483 -2.165 1.258 2 HA THR 5 HA THR 5 -11.441 -0.306 0.458 3 HB THR 5 HB THR 5 -9.085 -0.867 2.236 4 HG1 THR 5 HG1 THR 5 -11.643 0.056 3.024 5 HG22 THR 5 HG21 THR 5 -10.503 1.724 1.700 6 HG21 THR 5 HG22 THR 5 -9.123 1.152 0.762 7 HG23 THR 5 HG23 THR 5 -8.943 1.481 2.486 No H/Q in entry = 7 In of MODEL 10 1 H THR 6 H THR 6 -11.277 -2.002 -1.373 2 HA THR 6 HA THR 6 -8.864 -3.239 -2.027 3 HB THR 6 HB THR 6 -9.855 -2.756 -4.476 4 HG1 THR 6 HG1 THR 6 -11.554 -1.521 -4.135 5 HG22 THR 6 HG21 THR 6 -11.675 -4.594 -3.250 6 HG21 THR 6 HG22 THR 6 -10.038 -4.861 -2.650 7 HG23 THR 6 HG23 THR 6 -10.359 -4.902 -4.384 No H/Q in entry = 7 In of MODEL 10 1 H GLY 7 H GLY 7 -6.986 -2.559 -2.862 2 HA3 GLY 7 HA2 GLY 7 -6.646 -0.302 -4.511 3 HA2 GLY 7 HA3 GLY 7 -6.272 0.148 -2.854 No H/Q in entry = 3 In of MODEL 10 1 HA PRO 8 HA PRO 8 -2.544 -1.798 -5.049 2 HB2 PRO 8 HB2 PRO 8 -0.877 0.341 -4.660 3 HB3 PRO 8 HB3 PRO 8 -1.837 0.093 -6.121 4 HG2 PRO 8 HG2 PRO 8 -2.396 1.841 -3.761 5 HG3 PRO 8 HG3 PRO 8 -2.632 2.177 -5.486 6 HD2 PRO 8 HD2 PRO 8 -4.675 1.488 -3.868 7 HD3 PRO 8 HD3 PRO 8 -4.616 0.993 -5.573 No H/Q in entry = 7 In of MODEL 10 1 H CYS 9 H CYS 9 -3.031 0.033 -2.089 2 HA CYS 9 HA CYS 9 -0.704 -1.070 -0.787 3 HB2 CYS 9 HB2 CYS 9 -2.435 1.108 -0.322 4 HB3 CYS 9 HB3 CYS 9 -2.623 0.034 1.059 No H/Q in entry = 4 In of MODEL 10 1 H CYS 10 H CYS 10 -4.128 -1.734 -0.970 2 HA CYS 10 HA CYS 10 -4.280 -3.537 1.216 3 HB2 CYS 10 HB2 CYS 10 -6.064 -2.407 -0.637 4 HB3 CYS 10 HB3 CYS 10 -6.174 -4.144 -0.886 No H/Q in entry = 4 In of MODEL 10 1 H ARG 11 H ARG 11 -4.070 -5.744 1.302 2 HA ARG 11 HA ARG 11 -2.694 -6.973 -0.972 3 HB2 ARG 11 HB2 ARG 11 -2.062 -6.999 1.670 4 HB3 ARG 11 HB3 ARG 11 -2.970 -8.499 1.542 5 HG2 ARG 11 HG2 ARG 11 -1.361 -8.758 -0.592 6 HG3 ARG 11 HG3 ARG 11 -0.329 -7.782 0.455 7 HD2 ARG 11 HD2 ARG 11 -1.149 -9.573 2.249 8 HD3 ARG 11 HD3 ARG 11 -1.308 -10.560 0.797 9 HE ARG 11 HE ARG 11 0.977 -10.645 0.638 10 HH11 ARG 11 HH11 ARG 11 0.085 -8.152 2.912 11 HH12 ARG 11 HH12 ARG 11 1.708 -7.894 3.457 12 HH21 ARG 11 HH21 ARG 11 3.112 -10.307 1.353 13 HH22 ARG 11 HH22 ARG 11 3.427 -9.117 2.572 No H/Q in entry = 13 In of MODEL 10 1 H GLN 12 H GLN 12 -4.907 -8.249 1.511 2 HA GLN 12 HA GLN 12 -6.367 -9.632 -0.644 3 HB2 GLN 12 HB2 GLN 12 -4.992 -10.808 1.422 4 HB3 GLN 12 HB3 GLN 12 -6.633 -10.760 2.052 5 HG2 GLN 12 HG2 GLN 12 -7.173 -11.722 -0.362 6 HG3 GLN 12 HG3 GLN 12 -5.510 -12.289 -0.220 7 HE21 GLN 12 HE21 GLN 12 -4.988 -13.499 1.766 8 HE22 GLN 12 HE22 GLN 12 -6.193 -14.548 2.423 No H/Q in entry = 8 In of MODEL 10 1 H CYS 13 H CYS 13 -6.567 -7.561 2.106 2 HA CYS 13 HA CYS 13 -9.122 -6.628 1.531 3 HB2 CYS 13 HB2 CYS 13 -9.957 -8.800 2.224 4 HB3 CYS 13 HB3 CYS 13 -9.071 -8.693 3.740 No H/Q in entry = 4 In of MODEL 10 1 H LYS 14 H LYS 14 -6.567 -7.130 3.855 2 HA LYS 14 HA LYS 14 -7.324 -4.618 5.190 3 HB2 LYS 14 HB2 LYS 14 -7.001 -6.986 6.411 4 HB3 LYS 14 HB3 LYS 14 -5.333 -6.431 6.441 5 HG2 LYS 14 HG2 LYS 14 -6.193 -4.297 7.481 6 HG3 LYS 14 HG3 LYS 14 -7.740 -5.124 7.672 7 HD2 LYS 14 HD2 LYS 14 -6.899 -6.617 9.225 8 HD3 LYS 14 HD3 LYS 14 -5.237 -6.417 8.667 9 HE2 LYS 14 HE2 LYS 14 -6.520 -3.998 9.754 10 HE3 LYS 14 HE3 LYS 14 -6.229 -5.293 10.916 11 HZ3 LYS 14 HZ1 LYS 14 -3.972 -5.138 10.662 12 HZ2 LYS 14 HZ2 LYS 14 -4.410 -3.519 10.448 13 HZ1 LYS 14 HZ3 LYS 14 -4.063 -4.484 9.103 No H/Q in entry = 13 In of MODEL 10 1 H LEU 15 H LEU 15 -5.829 -2.999 5.393 2 HA LEU 15 HA LEU 15 -3.971 -2.558 3.449 3 HB2 LEU 15 HB2 LEU 15 -2.823 -1.040 5.241 4 HB3 LEU 15 HB3 LEU 15 -4.407 -0.646 4.613 5 HG LEU 15 HG LEU 15 -3.973 -0.415 7.139 6 HD11 LEU 15 HD11 LEU 15 -6.250 -0.873 5.641 7 HD13 LEU 15 HD12 LEU 15 -6.177 -0.263 7.294 8 HD12 LEU 15 HD13 LEU 15 -6.395 -1.988 7.001 9 HD22 LEU 15 HD21 LEU 15 -2.943 -2.582 7.511 10 HD21 LEU 15 HD22 LEU 15 -4.419 -3.394 6.990 11 HD23 LEU 15 HD23 LEU 15 -4.420 -2.422 8.460 No H/Q in entry = 11 In of MODEL 10 1 H LYS 16 H LYS 16 -1.981 -3.202 2.962 2 HA LYS 16 HA LYS 16 -0.796 -5.411 4.150 3 HB2 LYS 16 HB2 LYS 16 0.127 -3.312 2.247 4 HB3 LYS 16 HB3 LYS 16 1.348 -4.347 2.975 5 HG2 LYS 16 HG2 LYS 16 0.202 -6.320 2.122 6 HG3 LYS 16 HG3 LYS 16 -1.048 -5.294 1.414 7 HD2 LYS 16 HD2 LYS 16 1.198 -4.175 0.378 8 HD3 LYS 16 HD3 LYS 16 1.683 -5.868 0.487 9 HE2 LYS 16 HE2 LYS 16 -0.799 -6.122 -0.557 10 HE3 LYS 16 HE3 LYS 16 -0.316 -4.572 -1.244 11 HZ3 LYS 16 HZ1 LYS 16 1.314 -5.522 -2.482 12 HZ2 LYS 16 HZ2 LYS 16 0.261 -6.844 -2.409 13 HZ1 LYS 16 HZ3 LYS 16 1.602 -6.774 -1.380 No H/Q in entry = 13 In of MODEL 10 1 HA PRO 17 HA PRO 17 1.443 -4.096 7.701 2 HB2 PRO 17 HB2 PRO 17 3.952 -5.142 7.290 3 HB3 PRO 17 HB3 PRO 17 2.563 -6.081 7.846 4 HG2 PRO 17 HG2 PRO 17 3.701 -5.829 5.092 5 HG3 PRO 17 HG3 PRO 17 3.093 -7.272 5.926 6 HD2 PRO 17 HD2 PRO 17 1.624 -5.984 4.081 7 HD3 PRO 17 HD3 PRO 17 0.879 -6.732 5.509 No H/Q in entry = 7 In of MODEL 10 1 H ALA 18 H ALA 18 2.207 -2.149 8.208 2 HA ALA 18 HA ALA 18 3.076 -0.222 6.477 3 HB1 ALA 18 HB1 ALA 18 3.942 -0.482 9.354 4 HB3 ALA 18 HB2 ALA 18 2.404 0.187 8.810 5 HB2 ALA 18 HB3 ALA 18 3.913 0.997 8.393 No H/Q in entry = 5 In of MODEL 10 1 H GLY 19 H GLY 19 5.087 0.653 5.879 2 HA3 GLY 19 HA2 GLY 19 7.323 0.631 5.333 3 HA2 GLY 19 HA3 GLY 19 7.570 -0.513 6.644 No H/Q in entry = 3 In of MODEL 10 1 H THR 20 H THR 20 5.258 -1.235 4.168 2 HA THR 20 HA THR 20 7.148 -3.167 2.991 3 HB THR 20 HB THR 20 4.179 -3.528 3.451 4 HG1 THR 20 HG1 THR 20 6.448 -4.665 4.707 5 HG21 THR 20 HG21 THR 20 5.506 -4.711 1.456 6 HG23 THR 20 HG22 THR 20 4.206 -5.491 2.357 7 HG22 THR 20 HG23 THR 20 5.888 -5.826 2.768 No H/Q in entry = 7 In of MODEL 10 1 H THR 21 H THR 21 7.511 -2.873 0.896 2 HA THR 21 HA THR 21 6.324 -0.863 -0.630 3 HB THR 21 HB THR 21 7.313 -2.960 -2.338 4 HG1 THR 21 HG1 THR 21 8.699 -3.826 -1.033 5 HG22 THR 21 HG21 THR 21 9.298 -1.152 -2.288 6 HG21 THR 21 HG22 THR 21 7.957 -0.170 -1.695 7 HG23 THR 21 HG23 THR 21 7.832 -0.984 -3.255 No H/Q in entry = 7 In of MODEL 10 1 H CYS 22 H CYS 22 4.319 -0.733 -1.345 2 HA CYS 22 HA CYS 22 2.828 -3.197 -1.900 3 HB2 CYS 22 HB2 CYS 22 0.828 -1.687 -1.860 4 HB3 CYS 22 HB3 CYS 22 1.712 -1.752 -0.339 No H/Q in entry = 4 In of MODEL 10 1 H TRP 23 H TRP 23 3.653 -0.062 -3.320 2 HA TRP 23 HA TRP 23 2.454 -0.817 -5.855 3 HB2 TRP 23 HB2 TRP 23 2.635 1.578 -4.625 4 HB3 TRP 23 HB3 TRP 23 4.054 1.665 -5.662 5 HD1 TRP 23 HD1 TRP 23 1.888 -0.305 -7.681 6 HE1 TRP 23 HE1 TRP 23 0.498 1.114 -9.318 7 HE3 TRP 23 HE3 TRP 23 2.514 4.277 -5.516 8 HZ2 TRP 23 HZ2 TRP 23 -0.237 3.817 -9.644 9 HZ3 TRP 23 HZ3 TRP 23 1.438 6.230 -6.554 10 HH2 TRP 23 HH2 TRP 23 0.090 6.003 -8.576 No H/Q in entry = 10 In of MODEL 10 1 H LYS 24 H LYS 24 5.596 0.628 -5.072 2 HA LYS 24 HA LYS 24 7.678 0.319 -5.932 3 HB2 LYS 24 HB2 LYS 24 7.221 -1.944 -4.888 4 HB3 LYS 24 HB3 LYS 24 6.801 -2.510 -6.499 5 HG2 LYS 24 HG2 LYS 24 9.203 -1.426 -7.010 6 HG3 LYS 24 HG3 LYS 24 9.434 -1.904 -5.327 7 HD2 LYS 24 HD2 LYS 24 8.561 -4.181 -5.980 8 HD3 LYS 24 HD3 LYS 24 8.674 -3.651 -7.660 9 HE2 LYS 24 HE2 LYS 24 11.122 -3.022 -6.977 10 HE3 LYS 24 HE3 LYS 24 10.846 -4.187 -5.683 11 HZ2 LYS 24 HZ1 LYS 24 10.971 -4.633 -8.586 12 HZ1 LYS 24 HZ2 LYS 24 10.051 -5.681 -7.629 13 HZ3 LYS 24 HZ3 LYS 24 11.707 -5.503 -7.334 No H/Q in entry = 13 In of MODEL 10 1 H THR 25 H THR 25 5.518 1.169 -7.717 2 HA THR 25 HA THR 25 5.651 -0.056 -10.229 3 HB THR 25 HB THR 25 5.262 2.905 -9.807 4 HG1 THR 25 HG1 THR 25 3.280 0.902 -9.541 5 HG23 THR 25 HG21 THR 25 3.852 2.863 -11.671 6 HG22 THR 25 HG22 THR 25 3.785 1.100 -11.686 7 HG21 THR 25 HG23 THR 25 5.273 1.930 -12.141 No H/Q in entry = 7 In of MODEL 10 1 H SER 26 H SER 26 7.036 0.072 -11.911 2 HA SER 26 HA SER 26 9.693 0.715 -11.573 3 HB2 SER 26 HB2 SER 26 9.114 -0.671 -13.410 4 HB3 SER 26 HB3 SER 26 8.013 0.537 -14.072 5 HG SER 26 HG SER 26 10.842 0.615 -13.989 No H/Q in entry = 5 In of MODEL 10 1 H VAL 27 H VAL 27 7.043 2.816 -12.345 2 HA VAL 27 HA VAL 27 8.855 5.014 -13.014 3 HB VAL 27 HB VAL 27 6.904 4.678 -14.471 4 HG12 VAL 27 HG11 VAL 27 4.647 5.294 -13.562 5 HG11 VAL 27 HG12 VAL 27 5.345 5.191 -11.946 6 HG13 VAL 27 HG13 VAL 27 5.294 3.761 -12.978 7 HG23 VAL 27 HG21 VAL 27 6.517 7.231 -12.930 8 HG22 VAL 27 HG22 VAL 27 6.290 6.945 -14.655 9 HG21 VAL 27 HG23 VAL 27 7.915 6.956 -13.970 No H/Q in entry = 9 In of MODEL 10 1 H SER 28 H SER 28 6.914 3.819 -10.420 2 HA SER 28 HA SER 28 7.852 5.921 -8.691 3 HB2 SER 28 HB2 SER 28 5.682 6.727 -9.889 4 HB3 SER 28 HB3 SER 28 4.866 5.610 -8.794 5 HG SER 28 HG SER 28 6.011 8.046 -8.285 No H/Q in entry = 5 In of MODEL 10 1 H SER 29 H SER 29 8.641 4.657 -7.125 2 HA SER 29 HA SER 29 7.083 2.341 -6.232 3 HB2 SER 29 HB2 SER 29 9.923 3.127 -5.526 4 HB3 SER 29 HB3 SER 29 9.126 1.609 -5.109 5 HG SER 29 HG SER 29 8.888 1.315 -7.444 No H/Q in entry = 5 In of MODEL 10 1 H HIS 30 H HIS 30 5.950 2.394 -4.414 2 HA HIS 30 HA HIS 30 6.570 4.478 -2.427 3 HB2 HIS 30 HB2 HIS 30 3.819 3.396 -3.059 4 HB3 HIS 30 HB3 HIS 30 4.213 4.734 -1.983 5 HD1 HIS 30 HD1 HIS 30 3.266 6.733 -3.108 6 HD2 HIS 30 HD2 HIS 30 5.322 4.282 -5.758 7 HE1 HIS 30 HE1 HIS 30 3.279 7.969 -5.298 8 HE2 HIS 30 HE2 HIS 30 4.404 6.403 -6.914 No H/Q in entry = 8 In of MODEL 10 1 H TYR 31 H TYR 31 4.922 3.764 -0.408 2 HA TYR 31 HA TYR 31 5.300 0.939 0.176 3 HB2 TYR 31 HB2 TYR 31 6.836 3.140 1.450 4 HB3 TYR 31 HB3 TYR 31 6.223 1.881 2.517 5 HD1 TYR 31 HD1 TYR 31 8.465 2.588 -0.317 6 HD2 TYR 31 HD2 TYR 31 7.153 -0.329 2.488 7 HE1 TYR 31 HE1 TYR 31 10.370 1.156 -0.924 8 HE2 TYR 31 HE2 TYR 31 9.054 -1.769 1.890 9 HH TYR 31 HH TYR 31 10.929 -1.297 -0.845 No H/Q in entry = 9 In of MODEL 10 1 H CYS 32 H CYS 32 4.073 0.211 2.004 2 HA CYS 32 HA CYS 32 1.715 1.860 2.458 3 HB2 CYS 32 HB2 CYS 32 1.993 -0.815 1.977 4 HB3 CYS 32 HB3 CYS 32 1.840 -0.794 3.730 No H/Q in entry = 4 In of MODEL 10 1 H THR 33 H THR 33 0.947 2.417 4.506 2 HA THR 33 HA THR 33 3.005 2.394 6.606 3 HB THR 33 HB THR 33 2.096 4.412 7.445 4 HG1 THR 33 HG1 THR 33 0.119 5.247 6.643 5 HG21 THR 33 HG21 THR 33 3.344 4.790 5.384 6 HG23 THR 33 HG22 THR 33 2.038 5.959 5.582 7 HG22 THR 33 HG23 THR 33 1.856 4.615 4.453 No H/Q in entry = 7 In of MODEL 10 1 H GLY 34 H GLY 34 0.949 0.289 5.944 2 HA3 GLY 34 HA2 GLY 34 -0.536 -1.083 7.043 3 HA2 GLY 34 HA3 GLY 34 0.398 -0.658 8.468 No H/Q in entry = 3 In of MODEL 10 1 H ARG 35 H ARG 35 -1.342 1.780 6.696 2 HA ARG 35 HA ARG 35 -3.274 1.940 8.912 3 HB2 ARG 35 HB2 ARG 35 -1.500 3.833 8.411 4 HB3 ARG 35 HB3 ARG 35 -2.673 4.301 7.188 5 HG2 ARG 35 HG2 ARG 35 -3.449 5.562 8.894 6 HG3 ARG 35 HG3 ARG 35 -4.329 4.076 9.258 7 HD2 ARG 35 HD2 ARG 35 -2.082 3.564 10.600 8 HD3 ARG 35 HD3 ARG 35 -2.034 5.325 10.659 9 HE ARG 35 HE ARG 35 -4.587 4.608 11.411 10 HH11 ARG 35 HH11 ARG 35 -1.346 4.026 12.567 11 HH12 ARG 35 HH12 ARG 35 -1.829 3.878 14.223 12 HH21 ARG 35 HH21 ARG 35 -5.225 4.413 13.589 13 HH22 ARG 35 HH22 ARG 35 -4.031 4.097 14.804 No H/Q in entry = 13 In of MODEL 10 1 H SER 36 H SER 36 -2.975 3.039 5.547 2 HA SER 36 HA SER 36 -5.805 2.330 5.151 3 HB2 SER 36 HB2 SER 36 -4.402 4.089 3.201 4 HB3 SER 36 HB3 SER 36 -6.070 4.145 3.771 5 HG SER 36 HG SER 36 -5.301 5.771 4.888 No H/Q in entry = 5 In of MODEL 10 1 H CYS 37 H CYS 37 -6.297 1.783 2.775 2 HA CYS 37 HA CYS 37 -4.340 -0.230 1.936 3 HB2 CYS 37 HB2 CYS 37 -7.296 0.027 1.696 4 HB3 CYS 37 HB3 CYS 37 -6.444 -0.846 0.427 No H/Q in entry = 4 In of MODEL 10 1 H GLU 38 H GLU 38 -4.495 2.798 1.328 2 HA GLU 38 HA GLU 38 -4.222 2.528 -1.594 3 HB2 GLU 38 HB2 GLU 38 -6.164 3.951 -0.695 4 HB3 GLU 38 HB3 GLU 38 -4.930 5.101 -0.199 5 HG2 GLU 38 HG2 GLU 38 -5.058 4.123 -3.021 6 HG3 GLU 38 HG3 GLU 38 -6.110 5.424 -2.463 No H/Q in entry = 6 In of MODEL 10 1 H CYS 39 H CYS 39 -2.084 2.379 -1.923 2 HA CYS 39 HA CYS 39 -0.027 3.322 -0.358 3 HB2 CYS 39 HB2 CYS 39 0.038 3.134 -3.376 4 HB3 CYS 39 HB3 CYS 39 1.417 3.052 -2.285 No H/Q in entry = 4 In of MODEL 10 1 HA PRO 40 HA PRO 40 -0.022 7.739 -0.561 2 HB2 PRO 40 HB2 PRO 40 2.935 7.445 -0.782 3 HB3 PRO 40 HB3 PRO 40 1.981 8.406 0.353 4 HG2 PRO 40 HG2 PRO 40 3.133 6.137 1.133 5 HG3 PRO 40 HG3 PRO 40 1.517 6.585 1.713 6 HD2 PRO 40 HD2 PRO 40 2.304 4.573 -0.347 7 HD3 PRO 40 HD3 PRO 40 0.989 4.517 0.843 No H/Q in entry = 7 In of MODEL 10 1 H SER 41 H SER 41 1.140 9.530 -1.869 2 HA SER 41 HA SER 41 1.329 8.635 -4.670 3 HB2 SER 41 HB2 SER 41 0.320 11.254 -3.538 4 HB3 SER 41 HB3 SER 41 0.564 10.949 -5.258 5 HG SER 41 HG SER 41 -1.566 10.520 -4.784 No H/Q in entry = 5 In of MODEL 10 1 H TYR 42 H TYR 42 3.541 8.690 -2.851 2 HA TYR 42 HA TYR 42 5.296 10.438 -4.373 3 HB2 TYR 42 HB2 TYR 42 6.323 11.443 -2.414 4 HB3 TYR 42 HB3 TYR 42 4.598 11.795 -2.420 5 HD1 TYR 42 HD1 TYR 42 7.251 9.807 -0.814 6 HD2 TYR 42 HD2 TYR 42 3.160 10.970 -0.691 7 HE1 TYR 42 HE1 TYR 42 7.066 8.891 1.460 8 HE2 TYR 42 HE2 TYR 42 2.964 10.058 1.585 9 HH TYR 42 HH TYR 42 4.354 9.491 3.468 No H/Q in entry = 9 In of MODEL 10 1 HA PRO 43 HA PRO 43 7.947 6.923 -4.025 2 HB2 PRO 43 HB2 PRO 43 10.357 8.063 -4.499 3 HB3 PRO 43 HB3 PRO 43 9.146 7.834 -5.766 4 HG2 PRO 43 HG2 PRO 43 9.793 10.296 -4.188 5 HG3 PRO 43 HG3 PRO 43 9.479 10.132 -5.926 6 HD2 PRO 43 HD2 PRO 43 7.602 11.005 -4.175 7 HD3 PRO 43 HD3 PRO 43 7.194 10.083 -5.636 No H/Q in entry = 7 In of MODEL 10 1 H GLY 44 H GLY 44 8.076 6.105 -2.000 2 HA3 GLY 44 HA2 GLY 44 9.276 7.601 0.162 3 HA2 GLY 44 HA3 GLY 44 8.611 5.978 0.257 No H/Q in entry = 3 In of MODEL 10 1 H ASN 45 H ASN 45 11.308 7.517 0.856 2 HA ASN 45 HA ASN 45 12.946 5.195 0.607 3 HB2 ASN 45 HB2 ASN 45 12.941 6.392 -1.720 4 HB3 ASN 45 HB3 ASN 45 14.021 7.536 -0.929 5 HD21 ASN 45 HD21 ASN 45 13.981 4.927 -2.834 6 HD22 ASN 45 HD22 ASN 45 15.502 4.216 -2.427 No H/Q in entry = 6 In of MODEL 10 1 H GLY 46 H GLY 46 12.897 8.715 1.047 2 HA3 GLY 46 HA2 GLY 46 13.869 8.639 3.670 3 HA2 GLY 46 HA3 GLY 46 15.241 8.894 2.602 No H/Q in entry = 3 In of MODEL 11 1 H1 ALA 1 H1 ALA 1 -20.153 -3.791 3.279 2 H2 ALA 1 H3 ALA 1 -21.164 -2.453 3.633 3 H3 ALA 1 H2 ALA 1 -19.461 -2.302 3.776 4 HA ALA 1 HA ALA 1 -20.360 -2.497 5.910 5 HB1 ALA 1 HB1 ALA 1 -22.464 -3.435 5.644 6 HB2 ALA 1 HB2 ALA 1 -21.556 -4.727 6.429 7 HB3 ALA 1 HB3 ALA 1 -21.852 -4.787 4.691 No H/Q in entry = 7 In of MODEL 11 1 H MET 2 H MET 2 -19.917 -5.789 4.645 2 HA MET 2 HA MET 2 -17.554 -6.055 6.354 3 HB2 MET 2 HB2 MET 2 -18.936 -8.266 4.842 4 HB3 MET 2 HB3 MET 2 -17.852 -8.409 6.219 5 HG2 MET 2 HG2 MET 2 -19.476 -7.603 7.716 6 HG3 MET 2 HG3 MET 2 -20.504 -7.022 6.407 7 HE1 MET 2 HE1 MET 2 -21.974 -8.288 5.014 8 HE3 MET 2 HE2 MET 2 -22.863 -8.364 6.536 9 HE2 MET 2 HE3 MET 2 -22.727 -9.800 5.521 No H/Q in entry = 9 In of MODEL 11 1 H ASP 3 H ASP 3 -17.350 -4.531 3.951 2 HA ASP 3 HA ASP 3 -16.187 -6.098 1.872 3 HB2 ASP 3 HB2 ASP 3 -17.221 -3.715 1.758 4 HB3 ASP 3 HB3 ASP 3 -15.623 -3.172 2.262 No H/Q in entry = 4 In of MODEL 11 1 H CYS 4 H CYS 4 -14.005 -6.267 1.274 2 HA CYS 4 HA CYS 4 -12.160 -6.111 3.536 3 HB2 CYS 4 HB2 CYS 4 -12.242 -7.674 0.989 4 HB3 CYS 4 HB3 CYS 4 -10.682 -7.380 1.749 No H/Q in entry = 4 In of MODEL 11 1 H THR 5 H THR 5 -10.139 -5.104 3.402 2 HA THR 5 HA THR 5 -10.055 -2.649 2.058 3 HB THR 5 HB THR 5 -7.388 -3.476 2.624 4 HG1 THR 5 HG1 THR 5 -7.572 -4.744 4.264 5 HG21 THR 5 HG21 THR 5 -9.233 -1.436 3.455 6 HG23 THR 5 HG22 THR 5 -7.470 -1.412 3.407 7 HG22 THR 5 HG23 THR 5 -8.306 -2.049 4.824 No H/Q in entry = 7 In of MODEL 11 1 H THR 6 H THR 6 -9.583 -2.136 0.025 2 HA THR 6 HA THR 6 -7.886 -3.952 -1.540 3 HB THR 6 HB THR 6 -9.528 -3.124 -3.482 4 HG1 THR 6 HG1 THR 6 -10.832 -1.986 -1.906 5 HG22 THR 6 HG21 THR 6 -10.941 -5.251 -2.220 6 HG21 THR 6 HG22 THR 6 -9.206 -5.522 -2.058 7 HG23 THR 6 HG23 THR 6 -9.917 -5.287 -3.655 No H/Q in entry = 7 In of MODEL 11 1 H GLY 7 H GLY 7 -6.761 -2.973 -3.294 2 HA3 GLY 7 HA2 GLY 7 -6.766 -0.552 -4.380 3 HA2 GLY 7 HA3 GLY 7 -6.160 -0.167 -2.776 No H/Q in entry = 3 In of MODEL 11 1 HA PRO 8 HA PRO 8 -2.474 -1.190 -5.340 2 HB2 PRO 8 HB2 PRO 8 -1.168 1.037 -4.031 3 HB3 PRO 8 HB3 PRO 8 -1.563 0.840 -5.738 4 HG2 PRO 8 HG2 PRO 8 -2.766 2.667 -4.093 5 HG3 PRO 8 HG3 PRO 8 -3.525 1.990 -5.545 6 HD2 PRO 8 HD2 PRO 8 -3.938 1.268 -2.674 7 HD3 PRO 8 HD3 PRO 8 -5.122 1.373 -3.994 No H/Q in entry = 7 In of MODEL 11 1 H CYS 9 H CYS 9 -2.924 -0.537 -1.938 2 HA CYS 9 HA CYS 9 -0.495 -2.071 -1.309 3 HB2 CYS 9 HB2 CYS 9 -0.662 0.220 -0.346 4 HB3 CYS 9 HB3 CYS 9 -2.108 -0.284 0.520 No H/Q in entry = 4 In of MODEL 11 1 H CYS 10 H CYS 10 -3.946 -2.065 -1.087 2 HA CYS 10 HA CYS 10 -3.932 -4.303 0.795 3 HB2 CYS 10 HB2 CYS 10 -6.308 -2.859 -0.389 4 HB3 CYS 10 HB3 CYS 10 -6.322 -3.986 0.963 No H/Q in entry = 4 In of MODEL 11 1 H ARG 11 H ARG 11 -3.964 -6.317 0.088 2 HA ARG 11 HA ARG 11 -5.503 -7.043 -2.260 3 HB2 ARG 11 HB2 ARG 11 -3.164 -6.384 -3.029 4 HB3 ARG 11 HB3 ARG 11 -2.587 -7.802 -2.164 5 HG2 ARG 11 HG2 ARG 11 -4.517 -8.937 -3.636 6 HG3 ARG 11 HG3 ARG 11 -4.075 -7.601 -4.700 7 HD2 ARG 11 HD2 ARG 11 -1.827 -9.097 -3.521 8 HD3 ARG 11 HD3 ARG 11 -2.821 -9.994 -4.668 9 HE ARG 11 HE ARG 11 -1.001 -7.862 -5.257 10 HH11 ARG 11 HH11 ARG 11 -3.902 -9.487 -6.320 11 HH12 ARG 11 HH12 ARG 11 -3.706 -9.021 -7.976 12 HH21 ARG 11 HH21 ARG 11 -0.742 -7.248 -7.435 13 HH22 ARG 11 HH22 ARG 11 -1.912 -7.750 -8.609 No H/Q in entry = 13 In of MODEL 11 1 H GLN 12 H GLN 12 -5.332 -7.577 0.703 2 HA GLN 12 HA GLN 12 -5.749 -10.442 0.524 3 HB2 GLN 12 HB2 GLN 12 -3.511 -9.179 2.039 4 HB3 GLN 12 HB3 GLN 12 -4.280 -10.618 2.690 5 HG2 GLN 12 HG2 GLN 12 -3.827 -11.351 0.105 6 HG3 GLN 12 HG3 GLN 12 -2.437 -10.320 0.442 7 HE21 GLN 12 HE21 GLN 12 -3.858 -13.365 0.882 8 HE22 GLN 12 HE22 GLN 12 -2.670 -14.037 1.941 No H/Q in entry = 8 In of MODEL 11 1 H CYS 13 H CYS 13 -7.080 -7.779 1.263 2 HA CYS 13 HA CYS 13 -8.870 -7.216 2.557 3 HB2 CYS 13 HB2 CYS 13 -9.335 -9.701 2.626 4 HB3 CYS 13 HB3 CYS 13 -8.428 -9.755 4.134 No H/Q in entry = 4 In of MODEL 11 1 H LYS 14 H LYS 14 -5.871 -6.943 3.247 2 HA LYS 14 HA LYS 14 -6.289 -5.424 5.629 3 HB2 LYS 14 HB2 LYS 14 -5.987 -7.858 6.403 4 HB3 LYS 14 HB3 LYS 14 -4.316 -7.685 5.886 5 HG2 LYS 14 HG2 LYS 14 -3.973 -5.883 7.454 6 HG3 LYS 14 HG3 LYS 14 -5.675 -5.928 7.918 7 HD2 LYS 14 HD2 LYS 14 -3.822 -8.283 8.216 8 HD3 LYS 14 HD3 LYS 14 -4.076 -7.089 9.490 9 HE2 LYS 14 HE2 LYS 14 -5.710 -8.497 10.135 10 HE3 LYS 14 HE3 LYS 14 -6.633 -7.692 8.867 11 HZ3 LYS 14 HZ1 LYS 14 -6.937 -9.803 8.187 12 HZ2 LYS 14 HZ2 LYS 14 -5.537 -10.383 8.939 13 HZ1 LYS 14 HZ3 LYS 14 -5.428 -9.584 7.453 No H/Q in entry = 13 In of MODEL 11 1 H LEU 15 H LEU 15 -5.311 -3.645 4.899 2 HA LEU 15 HA LEU 15 -3.455 -3.252 3.000 3 HB2 LEU 15 HB2 LEU 15 -2.550 -1.380 4.670 4 HB3 LEU 15 HB3 LEU 15 -4.082 -1.242 3.830 5 HG LEU 15 HG LEU 15 -4.192 -2.568 6.468 6 HD13 LEU 15 HD11 LEU 15 -2.912 -0.991 7.440 7 HD12 LEU 15 HD12 LEU 15 -4.372 -0.012 7.294 8 HD11 LEU 15 HD13 LEU 15 -3.088 0.135 6.094 9 HD23 LEU 15 HD21 LEU 15 -5.879 -0.271 5.625 10 HD22 LEU 15 HD22 LEU 15 -6.315 -1.733 6.510 11 HD21 LEU 15 HD23 LEU 15 -6.060 -1.801 4.766 No H/Q in entry = 11 In of MODEL 11 1 H LYS 16 H LYS 16 -1.461 -3.903 2.585 2 HA LYS 16 HA LYS 16 0.001 -5.671 4.036 3 HB2 LYS 16 HB2 LYS 16 0.678 -3.704 1.925 4 HB3 LYS 16 HB3 LYS 16 2.031 -4.387 2.815 5 HG2 LYS 16 HG2 LYS 16 1.576 -6.552 2.086 6 HG3 LYS 16 HG3 LYS 16 -0.075 -6.144 1.614 7 HD2 LYS 16 HD2 LYS 16 1.350 -4.447 0.046 8 HD3 LYS 16 HD3 LYS 16 2.451 -5.822 0.143 9 HE2 LYS 16 HE2 LYS 16 0.437 -7.264 -0.456 10 HE3 LYS 16 HE3 LYS 16 -0.374 -5.757 -0.881 11 HZ1 LYS 16 HZ1 LYS 16 2.268 -6.153 -2.027 12 HZ3 LYS 16 HZ2 LYS 16 0.870 -5.507 -2.725 13 HZ2 LYS 16 HZ3 LYS 16 1.055 -7.183 -2.602 No H/Q in entry = 13 In of MODEL 11 1 HA PRO 17 HA PRO 17 2.007 -3.688 7.418 2 HB2 PRO 17 HB2 PRO 17 4.651 -4.710 6.711 3 HB3 PRO 17 HB3 PRO 17 3.601 -5.166 8.054 4 HG2 PRO 17 HG2 PRO 17 4.102 -6.805 5.956 5 HG3 PRO 17 HG3 PRO 17 2.577 -6.833 6.859 6 HD2 PRO 17 HD2 PRO 17 3.192 -5.601 4.204 7 HD3 PRO 17 HD3 PRO 17 1.734 -6.465 4.738 No H/Q in entry = 7 In of MODEL 11 1 H ALA 18 H ALA 18 3.165 -1.896 8.023 2 HA ALA 18 HA ALA 18 3.730 0.053 6.104 3 HB3 ALA 18 HB1 ALA 18 3.229 0.448 8.528 4 HB2 ALA 18 HB2 ALA 18 4.578 1.388 7.889 5 HB1 ALA 18 HB3 ALA 18 4.887 -0.035 8.884 No H/Q in entry = 5 In of MODEL 11 1 H GLY 19 H GLY 19 5.829 1.099 5.675 2 HA3 GLY 19 HA2 GLY 19 8.007 1.039 4.949 3 HA2 GLY 19 HA3 GLY 19 8.293 -0.172 6.189 No H/Q in entry = 3 In of MODEL 11 1 H THR 20 H THR 20 5.816 -0.954 3.967 2 HA THR 20 HA THR 20 7.673 -2.692 2.482 3 HB THR 20 HB THR 20 4.787 -3.274 3.173 4 HG1 THR 20 HG1 THR 20 6.255 -3.343 4.977 5 HG23 THR 20 HG21 THR 20 4.931 -5.255 2.108 6 HG22 THR 20 HG22 THR 20 6.665 -5.411 2.392 7 HG21 THR 20 HG23 THR 20 6.072 -4.353 1.111 No H/Q in entry = 7 In of MODEL 11 1 H THR 21 H THR 21 7.613 -2.588 0.312 2 HA THR 21 HA THR 21 6.413 -0.471 -1.015 3 HB THR 21 HB THR 21 6.740 -2.556 -2.906 4 HG1 THR 21 HG1 THR 21 8.858 -3.235 -2.330 5 HG21 THR 21 HG21 THR 21 8.179 -0.096 -2.131 6 HG23 THR 21 HG22 THR 21 7.510 -0.583 -3.689 7 HG22 THR 21 HG23 THR 21 9.039 -1.265 -3.133 No H/Q in entry = 7 In of MODEL 11 1 H CYS 22 H CYS 22 4.450 -0.075 -1.777 2 HA CYS 22 HA CYS 22 2.507 -2.283 -1.794 3 HB2 CYS 22 HB2 CYS 22 0.774 -0.574 -1.469 4 HB3 CYS 22 HB3 CYS 22 1.975 -0.516 -0.184 No H/Q in entry = 4 In of MODEL 11 1 H TRP 23 H TRP 23 3.647 0.547 -3.567 2 HA TRP 23 HA TRP 23 1.952 -0.150 -5.835 3 HB2 TRP 23 HB2 TRP 23 2.616 2.273 -4.821 4 HB3 TRP 23 HB3 TRP 23 3.831 2.114 -6.085 5 HD1 TRP 23 HD1 TRP 23 1.211 0.320 -7.620 6 HE1 TRP 23 HE1 TRP 23 -0.306 1.798 -9.082 7 HE3 TRP 23 HE3 TRP 23 2.548 4.901 -5.799 8 HZ2 TRP 23 HZ2 TRP 23 -0.863 4.541 -9.416 9 HZ3 TRP 23 HZ3 TRP 23 1.478 6.906 -6.745 10 HH2 TRP 23 HH2 TRP 23 -0.191 6.726 -8.518 No H/Q in entry = 10 In of MODEL 11 1 H LYS 24 H LYS 24 5.312 0.979 -5.676 2 HA LYS 24 HA LYS 24 7.158 0.402 -6.883 3 HB2 LYS 24 HB2 LYS 24 6.824 -1.610 -5.400 4 HB3 LYS 24 HB3 LYS 24 6.028 -2.393 -6.758 5 HG2 LYS 24 HG2 LYS 24 8.327 -1.628 -7.934 6 HG3 LYS 24 HG3 LYS 24 8.882 -1.873 -6.277 7 HD2 LYS 24 HD2 LYS 24 7.811 -4.128 -6.331 8 HD3 LYS 24 HD3 LYS 24 7.469 -3.868 -8.043 9 HE2 LYS 24 HE2 LYS 24 9.646 -4.112 -8.656 10 HE3 LYS 24 HE3 LYS 24 10.260 -3.453 -7.141 11 HZ1 LYS 24 HZ1 LYS 24 9.371 -5.617 -6.133 12 HZ3 LYS 24 HZ2 LYS 24 10.802 -5.688 -7.031 13 HZ2 LYS 24 HZ3 LYS 24 9.345 -6.197 -7.723 No H/Q in entry = 13 In of MODEL 11 1 H THR 25 H THR 25 4.848 1.219 -8.388 2 HA THR 25 HA THR 25 4.262 -0.367 -10.593 3 HB THR 25 HB THR 25 3.085 1.741 -9.964 4 HG1 THR 25 HG1 THR 25 4.014 1.816 -12.635 5 HG23 THR 25 HG21 THR 25 3.983 3.769 -10.031 6 HG22 THR 25 HG22 THR 25 4.780 3.461 -11.574 7 HG21 THR 25 HG23 THR 25 5.542 2.946 -10.069 No H/Q in entry = 7 In of MODEL 11 1 H SER 26 H SER 26 4.920 0.069 -12.880 2 HA SER 26 HA SER 26 7.689 -0.357 -13.181 3 HB2 SER 26 HB2 SER 26 5.541 -0.847 -14.742 4 HB3 SER 26 HB3 SER 26 6.177 0.586 -15.548 5 HG SER 26 HG SER 26 7.023 -1.861 -15.824 No H/Q in entry = 5 In of MODEL 11 1 H VAL 27 H VAL 27 5.830 2.539 -13.022 2 HA VAL 27 HA VAL 27 8.188 4.079 -13.899 3 HB VAL 27 HB VAL 27 5.343 5.067 -14.054 4 HG13 VAL 27 HG11 VAL 27 6.591 6.966 -14.157 5 HG12 VAL 27 HG12 VAL 27 6.662 6.505 -15.857 6 HG11 VAL 27 HG13 VAL 27 8.012 6.133 -14.785 7 HG22 VAL 27 HG21 VAL 27 5.445 4.620 -16.461 8 HG21 VAL 27 HG22 VAL 27 5.576 3.133 -15.521 9 HG23 VAL 27 HG23 VAL 27 7.015 3.846 -16.250 No H/Q in entry = 9 In of MODEL 11 1 H SER 28 H SER 28 7.440 3.104 -11.193 2 HA SER 28 HA SER 28 8.177 5.334 -9.697 3 HB2 SER 28 HB2 SER 28 5.592 5.694 -10.445 4 HB3 SER 28 HB3 SER 28 5.367 4.831 -8.923 5 HG SER 28 HG SER 28 6.420 7.361 -9.403 No H/Q in entry = 5 In of MODEL 11 1 H SER 29 H SER 29 7.168 4.918 -7.244 2 HA SER 29 HA SER 29 6.764 2.269 -6.439 3 HB2 SER 29 HB2 SER 29 9.155 2.142 -5.290 4 HB3 SER 29 HB3 SER 29 8.896 1.541 -6.928 5 HG SER 29 HG SER 29 10.654 3.281 -6.239 No H/Q in entry = 5 In of MODEL 11 1 H HIS 30 H HIS 30 5.562 2.699 -4.723 2 HA HIS 30 HA HIS 30 6.573 4.642 -2.754 3 HB2 HIS 30 HB2 HIS 30 3.657 4.168 -3.390 4 HB3 HIS 30 HB3 HIS 30 4.331 5.408 -2.335 5 HD1 HIS 30 HD1 HIS 30 3.931 7.568 -3.474 6 HD2 HIS 30 HD2 HIS 30 5.229 4.640 -6.122 7 HE1 HIS 30 HE1 HIS 30 4.200 8.734 -5.686 8 HE2 HIS 30 HE2 HIS 30 4.904 6.924 -7.291 No H/Q in entry = 8 In of MODEL 11 1 H TYR 31 H TYR 31 6.626 3.994 -0.681 2 HA TYR 31 HA TYR 31 6.018 1.232 -0.101 3 HB2 TYR 31 HB2 TYR 31 7.408 3.460 1.326 4 HB3 TYR 31 HB3 TYR 31 6.816 2.096 2.270 5 HD1 TYR 31 HD1 TYR 31 8.709 0.903 2.904 6 HD2 TYR 31 HD2 TYR 31 8.327 2.173 -1.139 7 HE1 TYR 31 HE1 TYR 31 10.724 -0.378 2.318 8 HE2 TYR 31 HE2 TYR 31 10.341 0.894 -1.736 9 HH TYR 31 HH TYR 31 11.559 -1.466 -0.152 No H/Q in entry = 9 In of MODEL 11 1 H CYS 32 H CYS 32 4.945 0.769 2.097 2 HA CYS 32 HA CYS 32 2.500 2.397 2.271 3 HB2 CYS 32 HB2 CYS 32 2.641 -0.240 1.657 4 HB3 CYS 32 HB3 CYS 32 2.476 -0.332 3.406 No H/Q in entry = 4 In of MODEL 11 1 H THR 33 H THR 33 1.505 2.586 4.381 2 HA THR 33 HA THR 33 3.485 2.484 6.561 3 HB THR 33 HB THR 33 2.594 4.475 7.472 4 HG1 THR 33 HG1 THR 33 0.679 5.399 6.724 5 HG23 THR 33 HG21 THR 33 3.229 6.008 5.964 6 HG22 THR 33 HG22 THR 33 2.184 5.359 4.701 7 HG21 THR 33 HG23 THR 33 3.734 4.590 5.045 No H/Q in entry = 7 In of MODEL 11 1 H GLY 34 H GLY 34 1.341 0.542 5.600 2 HA3 GLY 34 HA2 GLY 34 -0.290 -0.812 6.500 3 HA2 GLY 34 HA3 GLY 34 0.642 -0.628 7.977 No H/Q in entry = 3 In of MODEL 11 1 H ARG 35 H ARG 35 -1.107 1.928 6.283 2 HA ARG 35 HA ARG 35 -2.891 2.133 8.619 3 HB2 ARG 35 HB2 ARG 35 -1.606 4.258 6.926 4 HB3 ARG 35 HB3 ARG 35 -3.049 4.598 7.872 5 HG2 ARG 35 HG2 ARG 35 -1.780 3.767 9.886 6 HG3 ARG 35 HG3 ARG 35 -0.338 3.775 8.869 7 HD2 ARG 35 HD2 ARG 35 -0.225 6.041 8.810 8 HD3 ARG 35 HD3 ARG 35 -1.976 6.237 8.875 9 HE ARG 35 HE ARG 35 -0.952 5.246 11.334 10 HH11 ARG 35 HH11 ARG 35 -1.275 8.156 9.436 11 HH12 ARG 35 HH12 ARG 35 -1.239 9.207 10.811 12 HH21 ARG 35 HH21 ARG 35 -0.905 6.626 13.145 13 HH22 ARG 35 HH22 ARG 35 -1.029 8.339 12.917 No H/Q in entry = 13 In of MODEL 11 1 H SER 36 H SER 36 -2.641 2.416 5.119 2 HA SER 36 HA SER 36 -5.353 1.578 4.777 3 HB2 SER 36 HB2 SER 36 -4.660 4.459 4.571 4 HB3 SER 36 HB3 SER 36 -5.706 3.803 3.312 5 HG SER 36 HG SER 36 -7.019 2.970 5.084 No H/Q in entry = 5 In of MODEL 11 1 H CYS 37 H CYS 37 -5.967 1.754 2.356 2 HA CYS 37 HA CYS 37 -3.914 0.448 0.877 3 HB2 CYS 37 HB2 CYS 37 -6.491 1.561 -0.234 4 HB3 CYS 37 HB3 CYS 37 -5.530 0.231 -0.871 No H/Q in entry = 4 In of MODEL 11 1 H GLU 38 H GLU 38 -5.163 3.710 1.000 2 HA GLU 38 HA GLU 38 -4.141 4.718 -1.392 3 HB2 GLU 38 HB2 GLU 38 -5.618 5.776 0.573 4 HB3 GLU 38 HB3 GLU 38 -4.062 6.469 1.008 5 HG2 GLU 38 HG2 GLU 38 -3.865 7.504 -1.156 6 HG3 GLU 38 HG3 GLU 38 -5.345 6.718 -1.702 No H/Q in entry = 6 In of MODEL 11 1 H CYS 39 H CYS 39 -2.098 4.395 -2.025 2 HA CYS 39 HA CYS 39 0.091 4.348 -0.160 3 HB2 CYS 39 HB2 CYS 39 -0.026 4.182 -3.174 4 HB3 CYS 39 HB3 CYS 39 1.477 4.104 -2.259 No H/Q in entry = 4 In of MODEL 11 1 HA PRO 40 HA PRO 40 1.294 8.583 -0.030 2 HB2 PRO 40 HB2 PRO 40 4.043 7.595 -0.624 3 HB3 PRO 40 HB3 PRO 40 3.480 8.637 0.688 4 HG2 PRO 40 HG2 PRO 40 4.071 6.083 1.146 5 HG3 PRO 40 HG3 PRO 40 2.686 6.854 1.942 6 HD2 PRO 40 HD2 PRO 40 2.737 4.936 -0.345 7 HD3 PRO 40 HD3 PRO 40 1.560 5.090 0.975 No H/Q in entry = 7 In of MODEL 11 1 H SER 41 H SER 41 2.732 10.181 -1.308 2 HA SER 41 HA SER 41 2.435 9.584 -4.179 3 HB2 SER 41 HB2 SER 41 1.850 12.015 -2.564 4 HB3 SER 41 HB3 SER 41 2.487 12.261 -4.190 5 HG SER 41 HG SER 41 0.556 11.852 -4.875 No H/Q in entry = 5 In of MODEL 11 1 H TYR 42 H TYR 42 4.763 9.049 -2.447 2 HA TYR 42 HA TYR 42 6.763 10.180 -4.176 3 HB2 TYR 42 HB2 TYR 42 8.081 11.268 -2.448 4 HB3 TYR 42 HB3 TYR 42 6.472 11.980 -2.498 5 HD1 TYR 42 HD1 TYR 42 5.053 11.927 -0.599 6 HD2 TYR 42 HD2 TYR 42 8.653 9.659 -0.615 7 HE1 TYR 42 HE1 TYR 42 4.787 11.498 1.807 8 HE2 TYR 42 HE2 TYR 42 8.396 9.222 1.791 9 HH TYR 42 HH TYR 42 7.205 10.406 3.760 No H/Q in entry = 9 In of MODEL 11 1 HA PRO 43 HA PRO 43 8.633 6.297 -3.214 2 HB2 PRO 43 HB2 PRO 43 11.196 6.781 -3.931 3 HB3 PRO 43 HB3 PRO 43 9.895 6.607 -5.115 4 HG2 PRO 43 HG2 PRO 43 11.141 9.101 -4.022 5 HG3 PRO 43 HG3 PRO 43 10.702 8.711 -5.696 6 HD2 PRO 43 HD2 PRO 43 9.157 10.266 -4.098 7 HD3 PRO 43 HD3 PRO 43 8.482 9.223 -5.366 No H/Q in entry = 7 In of MODEL 11 1 H GLY 44 H GLY 44 9.502 5.319 -1.466 2 HA3 GLY 44 HA2 GLY 44 10.942 5.055 0.367 3 HA2 GLY 44 HA3 GLY 44 11.404 6.744 0.219 No H/Q in entry = 3 In of MODEL 11 1 H ASN 45 H ASN 45 10.933 5.761 2.692 2 HA ASN 45 HA ASN 45 8.454 7.147 3.427 3 HB2 ASN 45 HB2 ASN 45 8.235 4.584 3.429 4 HB3 ASN 45 HB3 ASN 45 9.301 4.620 4.830 5 HD21 ASN 45 HD21 ASN 45 7.657 3.747 6.115 6 HD22 ASN 45 HD22 ASN 45 6.332 4.709 6.665 No H/Q in entry = 6 In of MODEL 11 1 H GLY 46 H GLY 46 9.951 8.882 3.909 2 HA3 GLY 46 HA2 GLY 46 10.625 10.085 5.860 3 HA2 GLY 46 HA3 GLY 46 11.096 8.561 6.597 No H/Q in entry = 3 In of MODEL 12 1 H1 ALA 1 H1 ALA 1 -16.498 -10.078 3.189 2 H2 ALA 1 H3 ALA 1 -14.946 -9.407 3.470 3 H3 ALA 1 H2 ALA 1 -15.492 -10.731 4.417 4 HA ALA 1 HA ALA 1 -17.069 -9.465 5.493 5 HB2 ALA 1 HB1 ALA 1 -14.728 -7.599 5.291 6 HB1 ALA 1 HB2 ALA 1 -14.596 -9.175 6.073 7 HB3 ALA 1 HB3 ALA 1 -15.728 -7.973 6.695 No H/Q in entry = 7 In of MODEL 12 1 H MET 2 H MET 2 -17.317 -6.822 5.920 2 HA MET 2 HA MET 2 -19.077 -5.990 3.900 3 HB2 MET 2 HB2 MET 2 -17.888 -4.733 6.324 4 HB3 MET 2 HB3 MET 2 -18.647 -3.673 5.144 5 HG2 MET 2 HG2 MET 2 -20.269 -4.210 6.788 6 HG3 MET 2 HG3 MET 2 -20.700 -5.069 5.311 7 HE2 MET 2 HE1 MET 2 -19.216 -8.263 5.557 8 HE1 MET 2 HE2 MET 2 -20.396 -7.213 4.773 9 HE3 MET 2 HE3 MET 2 -20.933 -8.446 5.914 No H/Q in entry = 9 In of MODEL 12 1 H ASP 3 H ASP 3 -16.207 -4.133 4.883 2 HA ASP 3 HA ASP 3 -15.881 -3.307 2.086 3 HB2 ASP 3 HB2 ASP 3 -15.260 -2.052 4.714 4 HB3 ASP 3 HB3 ASP 3 -14.205 -1.664 3.359 No H/Q in entry = 4 In of MODEL 12 1 H CYS 4 H CYS 4 -13.572 -3.637 4.774 2 HA CYS 4 HA CYS 4 -11.591 -4.744 4.959 3 HB2 CYS 4 HB2 CYS 4 -13.130 -6.388 3.179 4 HB3 CYS 4 HB3 CYS 4 -11.446 -6.395 2.671 No H/Q in entry = 4 In of MODEL 12 1 H THR 5 H THR 5 -12.267 -2.508 2.801 2 HA THR 5 HA THR 5 -11.068 -1.161 1.417 3 HB THR 5 HB THR 5 -8.434 -2.276 2.100 4 HG1 THR 5 HG1 THR 5 -8.951 -2.618 4.106 5 HG22 THR 5 HG21 THR 5 -8.008 0.046 2.816 6 HG21 THR 5 HG22 THR 5 -9.680 0.442 2.418 7 HG23 THR 5 HG23 THR 5 -8.571 -0.082 1.149 No H/Q in entry = 7 In of MODEL 12 1 H THR 6 H THR 6 -9.291 -1.199 -0.344 2 HA THR 6 HA THR 6 -8.491 -3.608 -1.540 3 HB THR 6 HB THR 6 -10.169 -3.054 -3.605 4 HG1 THR 6 HG1 THR 6 -11.737 -1.887 -2.872 5 HG23 THR 6 HG21 THR 6 -10.649 -5.186 -3.317 6 HG22 THR 6 HG22 THR 6 -11.618 -4.795 -1.896 7 HG21 THR 6 HG23 THR 6 -9.896 -5.134 -1.723 No H/Q in entry = 7 In of MODEL 12 1 H GLY 7 H GLY 7 -6.869 -3.142 -2.907 2 HA3 GLY 7 HA2 GLY 7 -6.690 -1.342 -4.914 3 HA2 GLY 7 HA3 GLY 7 -6.335 -0.363 -3.499 No H/Q in entry = 3 In of MODEL 12 1 HA PRO 8 HA PRO 8 -2.299 -2.115 -4.701 2 HB2 PRO 8 HB2 PRO 8 -0.877 0.137 -4.611 3 HB3 PRO 8 HB3 PRO 8 -1.977 -0.194 -5.956 4 HG2 PRO 8 HG2 PRO 8 -2.352 1.598 -3.597 5 HG3 PRO 8 HG3 PRO 8 -2.837 1.846 -5.282 6 HD2 PRO 8 HD2 PRO 8 -4.501 0.957 -3.230 7 HD3 PRO 8 HD3 PRO 8 -4.823 0.786 -4.966 No H/Q in entry = 7 In of MODEL 12 1 H CYS 9 H CYS 9 -3.003 0.076 -1.991 2 HA CYS 9 HA CYS 9 -0.684 -0.946 -0.540 3 HB2 CYS 9 HB2 CYS 9 -1.929 1.551 -0.631 4 HB3 CYS 9 HB3 CYS 9 -2.323 0.912 0.961 No H/Q in entry = 4 In of MODEL 12 1 H CYS 10 H CYS 10 -2.940 -2.704 -1.032 2 HA CYS 10 HA CYS 10 -3.220 -3.723 1.619 3 HB2 CYS 10 HB2 CYS 10 -5.636 -3.621 1.807 4 HB3 CYS 10 HB3 CYS 10 -4.992 -1.993 1.631 No H/Q in entry = 4 In of MODEL 12 1 H ARG 11 H ARG 11 -3.024 -5.829 1.400 2 HA ARG 11 HA ARG 11 -2.891 -7.243 -0.927 3 HB2 ARG 11 HB2 ARG 11 -2.120 -8.164 1.172 4 HB3 ARG 11 HB3 ARG 11 -3.763 -8.233 1.792 5 HG2 ARG 11 HG2 ARG 11 -4.341 -9.922 0.153 6 HG3 ARG 11 HG3 ARG 11 -2.727 -9.814 -0.554 7 HD2 ARG 11 HD2 ARG 11 -3.348 -10.663 2.274 8 HD3 ARG 11 HD3 ARG 11 -2.966 -11.751 0.942 9 HE ARG 11 HE ARG 11 -0.743 -11.132 1.089 10 HH11 ARG 11 HH11 ARG 11 -2.680 -9.136 3.203 11 HH12 ARG 11 HH12 ARG 11 -1.313 -8.486 4.042 12 HH21 ARG 11 HH21 ARG 11 1.051 -10.276 2.194 13 HH22 ARG 11 HH22 ARG 11 0.803 -9.132 3.471 No H/Q in entry = 13 In of MODEL 12 1 H GLN 12 H GLN 12 -5.599 -8.074 1.205 2 HA GLN 12 HA GLN 12 -7.505 -7.587 -0.938 3 HB2 GLN 12 HB2 GLN 12 -6.391 -10.001 -0.954 4 HB3 GLN 12 HB3 GLN 12 -7.620 -10.300 0.266 5 HG2 GLN 12 HG2 GLN 12 -8.571 -8.960 -2.169 6 HG3 GLN 12 HG3 GLN 12 -7.994 -10.612 -2.386 7 HE21 GLN 12 HE21 GLN 12 -8.793 -12.056 -0.440 8 HE22 GLN 12 HE22 GLN 12 -10.495 -11.969 -0.158 No H/Q in entry = 8 In of MODEL 12 1 H CYS 13 H CYS 13 -6.835 -7.088 2.134 2 HA CYS 13 HA CYS 13 -9.551 -6.676 2.862 3 HB2 CYS 13 HB2 CYS 13 -8.367 -9.198 3.573 4 HB3 CYS 13 HB3 CYS 13 -8.755 -8.285 5.028 No H/Q in entry = 4 In of MODEL 12 1 H LYS 14 H LYS 14 -6.167 -6.811 3.881 2 HA LYS 14 HA LYS 14 -6.702 -4.450 5.546 3 HB2 LYS 14 HB2 LYS 14 -6.247 -6.819 6.707 4 HB3 LYS 14 HB3 LYS 14 -4.579 -6.329 6.440 5 HG2 LYS 14 HG2 LYS 14 -4.932 -4.304 7.710 6 HG3 LYS 14 HG3 LYS 14 -6.641 -4.695 7.905 7 HD2 LYS 14 HD2 LYS 14 -5.640 -6.928 8.914 8 HD3 LYS 14 HD3 LYS 14 -4.251 -5.884 9.219 9 HE2 LYS 14 HE2 LYS 14 -5.355 -4.636 10.765 10 HE3 LYS 14 HE3 LYS 14 -6.915 -4.830 9.965 11 HZ2 LYS 14 HZ1 LYS 14 -6.666 -5.978 12.163 12 HZ1 LYS 14 HZ2 LYS 14 -5.571 -7.033 11.422 13 HZ3 LYS 14 HZ3 LYS 14 -7.175 -6.969 10.889 No H/Q in entry = 13 In of MODEL 12 1 H LEU 15 H LEU 15 -5.307 -2.807 5.277 2 HA LEU 15 HA LEU 15 -3.682 -2.554 3.105 3 HB2 LEU 15 HB2 LEU 15 -2.390 -0.826 4.562 4 HB3 LEU 15 HB3 LEU 15 -4.056 -0.534 4.119 5 HG LEU 15 HG LEU 15 -3.283 -0.041 6.532 6 HD13 LEU 15 HD11 LEU 15 -5.449 0.101 6.980 7 HD12 LEU 15 HD12 LEU 15 -5.674 -1.643 6.851 8 HD11 LEU 15 HD13 LEU 15 -5.725 -0.638 5.403 9 HD21 LEU 15 HD21 LEU 15 -2.179 -2.188 6.929 10 HD23 LEU 15 HD22 LEU 15 -3.728 -3.013 6.764 11 HD22 LEU 15 HD23 LEU 15 -3.467 -1.886 8.093 No H/Q in entry = 11 In of MODEL 12 1 H LYS 16 H LYS 16 -1.610 -3.016 2.544 2 HA LYS 16 HA LYS 16 -0.325 -5.186 3.677 3 HB2 LYS 16 HB2 LYS 16 0.903 -2.944 2.056 4 HB3 LYS 16 HB3 LYS 16 1.656 -4.505 2.355 5 HG2 LYS 16 HG2 LYS 16 -0.014 -5.639 1.088 6 HG3 LYS 16 HG3 LYS 16 -0.984 -4.170 0.954 7 HD2 LYS 16 HD2 LYS 16 0.375 -3.254 -0.642 8 HD3 LYS 16 HD3 LYS 16 1.812 -4.094 -0.053 9 HE2 LYS 16 HE2 LYS 16 0.328 -6.191 -0.873 10 HE3 LYS 16 HE3 LYS 16 -0.232 -4.955 -1.998 11 HZ1 LYS 16 HZ1 LYS 16 2.650 -5.190 -1.599 12 HZ3 LYS 16 HZ2 LYS 16 1.779 -4.828 -3.003 13 HZ2 LYS 16 HZ3 LYS 16 1.892 -6.428 -2.469 No H/Q in entry = 13 In of MODEL 12 1 HA PRO 17 HA PRO 17 1.676 -3.883 7.379 2 HB2 PRO 17 HB2 PRO 17 4.179 -5.054 6.945 3 HB3 PRO 17 HB3 PRO 17 2.787 -5.834 7.699 4 HG2 PRO 17 HG2 PRO 17 3.766 -6.005 4.888 5 HG3 PRO 17 HG3 PRO 17 3.038 -7.262 5.905 6 HD2 PRO 17 HD2 PRO 17 1.638 -6.062 3.965 7 HD3 PRO 17 HD3 PRO 17 0.877 -6.503 5.510 No H/Q in entry = 7 In of MODEL 12 1 H ALA 18 H ALA 18 2.465 -1.935 7.825 2 HA ALA 18 HA ALA 18 3.463 -0.095 6.092 3 HB1 ALA 18 HB1 ALA 18 4.559 -0.124 8.868 4 HB3 ALA 18 HB2 ALA 18 2.827 0.085 8.613 5 HB2 ALA 18 HB3 ALA 18 3.967 1.231 7.907 No H/Q in entry = 5 In of MODEL 12 1 H GLY 19 H GLY 19 5.606 0.828 5.785 2 HA3 GLY 19 HA2 GLY 19 7.852 0.705 5.310 3 HA2 GLY 19 HA3 GLY 19 7.966 -0.582 6.501 No H/Q in entry = 3 In of MODEL 12 1 H THR 20 H THR 20 5.669 -1.069 4.011 2 HA THR 20 HA THR 20 7.563 -2.770 2.532 3 HB THR 20 HB THR 20 4.700 -3.425 3.261 4 HG1 THR 20 HG1 THR 20 6.350 -3.689 4.913 5 HG23 THR 20 HG21 THR 20 4.680 -5.151 1.862 6 HG22 THR 20 HG22 THR 20 6.358 -5.571 2.207 7 HG21 THR 20 HG23 THR 20 5.989 -4.313 1.028 No H/Q in entry = 7 In of MODEL 12 1 H THR 21 H THR 21 7.598 -2.433 0.393 2 HA THR 21 HA THR 21 6.339 -0.324 -0.850 3 HB THR 21 HB THR 21 8.300 -1.599 -1.731 4 HG1 THR 21 HG1 THR 21 6.945 -0.148 -3.026 5 HG22 THR 21 HG21 THR 21 6.785 -3.399 -3.375 6 HG21 THR 21 HG22 THR 21 6.588 -3.782 -1.664 7 HG23 THR 21 HG23 THR 21 8.203 -3.707 -2.372 No H/Q in entry = 7 In of MODEL 12 1 H CYS 22 H CYS 22 4.418 0.026 -1.831 2 HA CYS 22 HA CYS 22 2.468 -2.163 -1.710 3 HB2 CYS 22 HB2 CYS 22 0.745 -0.472 -1.634 4 HB3 CYS 22 HB3 CYS 22 1.948 -0.134 -0.395 No H/Q in entry = 4 In of MODEL 12 1 H TRP 23 H TRP 23 3.664 0.417 -3.829 2 HA TRP 23 HA TRP 23 2.102 -0.705 -6.022 3 HB2 TRP 23 HB2 TRP 23 2.687 1.917 -5.340 4 HB3 TRP 23 HB3 TRP 23 3.764 1.600 -6.696 5 HD1 TRP 23 HD1 TRP 23 0.794 -0.438 -7.202 6 HE1 TRP 23 HE1 TRP 23 -0.848 0.669 -8.844 7 HE3 TRP 23 HE3 TRP 23 2.776 4.263 -7.287 8 HZ2 TRP 23 HZ2 TRP 23 -1.250 3.197 -10.013 9 HZ3 TRP 23 HZ3 TRP 23 1.708 5.971 -8.693 10 HH2 TRP 23 HH2 TRP 23 -0.265 5.447 -10.032 No H/Q in entry = 10 In of MODEL 12 1 H LYS 24 H LYS 24 5.429 0.293 -5.385 2 HA LYS 24 HA LYS 24 7.416 -0.300 -6.338 3 HB2 LYS 24 HB2 LYS 24 6.813 -2.339 -5.061 4 HB3 LYS 24 HB3 LYS 24 6.064 -2.994 -6.510 5 HG2 LYS 24 HG2 LYS 24 8.078 -3.366 -7.552 6 HG3 LYS 24 HG3 LYS 24 8.916 -2.135 -6.605 7 HD2 LYS 24 HD2 LYS 24 9.670 -4.289 -5.871 8 HD3 LYS 24 HD3 LYS 24 8.658 -3.597 -4.602 9 HE2 LYS 24 HE2 LYS 24 7.041 -5.157 -4.856 10 HE3 LYS 24 HE3 LYS 24 7.266 -5.258 -6.602 11 HZ1 LYS 24 HZ1 LYS 24 9.361 -6.322 -4.845 12 HZ3 LYS 24 HZ2 LYS 24 8.901 -6.821 -6.394 13 HZ2 LYS 24 HZ3 LYS 24 7.946 -7.226 -5.058 No H/Q in entry = 13 In of MODEL 12 1 H THR 25 H THR 25 5.279 0.621 -8.154 2 HA THR 25 HA THR 25 5.298 -0.853 -10.555 3 HB THR 25 HB THR 25 4.912 2.125 -10.195 4 HG1 THR 25 HG1 THR 25 2.822 1.682 -9.782 5 HG23 THR 25 HG21 THR 25 5.125 1.591 -12.526 6 HG22 THR 25 HG22 THR 25 3.437 1.940 -12.151 7 HG21 THR 25 HG23 THR 25 3.967 0.271 -12.363 No H/Q in entry = 7 In of MODEL 12 1 H SER 26 H SER 26 6.266 -0.051 -12.630 2 HA SER 26 HA SER 26 9.101 0.375 -12.236 3 HB2 SER 26 HB2 SER 26 7.469 -0.061 -14.749 4 HB3 SER 26 HB3 SER 26 9.228 0.056 -14.706 5 HG SER 26 HG SER 26 7.745 -2.086 -14.311 No H/Q in entry = 5 In of MODEL 12 1 H VAL 27 H VAL 27 7.965 2.588 -11.321 2 HA VAL 27 HA VAL 27 9.169 4.687 -12.637 3 HB VAL 27 HB VAL 27 7.553 4.360 -14.459 4 HG12 VAL 27 HG11 VAL 27 5.159 4.776 -14.078 5 HG11 VAL 27 HG12 VAL 27 5.465 4.880 -12.344 6 HG13 VAL 27 HG13 VAL 27 5.734 3.360 -13.198 7 HG22 VAL 27 HG21 VAL 27 6.747 6.637 -14.619 8 HG21 VAL 27 HG22 VAL 27 8.362 6.628 -13.912 9 HG23 VAL 27 HG23 VAL 27 6.950 6.860 -12.881 No H/Q in entry = 9 In of MODEL 12 1 H SER 28 H SER 28 6.400 3.647 -10.759 2 HA SER 28 HA SER 28 6.458 6.112 -9.195 3 HB2 SER 28 HB2 SER 28 4.451 4.279 -8.285 4 HB3 SER 28 HB3 SER 28 4.241 5.839 -9.079 5 HG SER 28 HG SER 28 3.514 4.719 -10.688 No H/Q in entry = 5 In of MODEL 12 1 H SER 29 H SER 29 5.722 2.815 -8.151 2 HA SER 29 HA SER 29 6.429 1.576 -6.386 3 HB2 SER 29 HB2 SER 29 9.050 3.027 -6.337 4 HB3 SER 29 HB3 SER 29 8.720 1.308 -6.117 5 HG SER 29 HG SER 29 9.606 1.547 -8.131 No H/Q in entry = 5 In of MODEL 12 1 H HIS 30 H HIS 30 5.585 1.894 -4.442 2 HA HIS 30 HA HIS 30 6.500 4.172 -2.842 3 HB2 HIS 30 HB2 HIS 30 3.587 3.403 -3.116 4 HB3 HIS 30 HB3 HIS 30 4.243 4.751 -2.186 5 HD1 HIS 30 HD1 HIS 30 3.963 6.912 -3.353 6 HD2 HIS 30 HD2 HIS 30 4.410 3.760 -6.017 7 HE1 HIS 30 HE1 HIS 30 3.795 7.936 -5.648 8 HE2 HIS 30 HE2 HIS 30 3.853 5.981 -7.216 No H/Q in entry = 8 In of MODEL 12 1 H TYR 31 H TYR 31 6.229 3.903 -0.566 2 HA TYR 31 HA TYR 31 6.112 1.079 0.220 3 HB2 TYR 31 HB2 TYR 31 7.679 3.399 1.110 4 HB3 TYR 31 HB3 TYR 31 7.050 2.409 2.423 5 HD1 TYR 31 HD1 TYR 31 8.034 1.125 -0.903 6 HD2 TYR 31 HD2 TYR 31 9.112 1.511 3.195 7 HE1 TYR 31 HE1 TYR 31 9.866 -0.481 -1.240 8 HE2 TYR 31 HE2 TYR 31 10.947 -0.092 2.869 9 HH TYR 31 HH TYR 31 12.201 -0.901 0.022 No H/Q in entry = 9 In of MODEL 12 1 H CYS 32 H CYS 32 4.437 0.334 1.342 2 HA CYS 32 HA CYS 32 2.277 2.043 2.050 3 HB2 CYS 32 HB2 CYS 32 2.454 -0.593 1.483 4 HB3 CYS 32 HB3 CYS 32 2.393 -0.667 3.241 No H/Q in entry = 4 In of MODEL 12 1 H THR 33 H THR 33 1.540 2.669 4.055 2 HA THR 33 HA THR 33 3.548 2.580 6.190 3 HB THR 33 HB THR 33 2.619 4.568 7.047 4 HG1 THR 33 HG1 THR 33 0.386 4.230 5.338 5 HG23 THR 33 HG21 THR 33 2.558 6.146 5.267 6 HG22 THR 33 HG22 THR 33 2.184 4.886 4.090 7 HG21 THR 33 HG23 THR 33 3.765 4.923 4.871 No H/Q in entry = 7 In of MODEL 12 1 H GLY 34 H GLY 34 1.418 0.515 5.399 2 HA3 GLY 34 HA2 GLY 34 -0.112 -0.862 6.439 3 HA2 GLY 34 HA3 GLY 34 0.939 -0.645 7.829 No H/Q in entry = 3 In of MODEL 12 1 H ARG 35 H ARG 35 -1.034 1.843 6.277 2 HA ARG 35 HA ARG 35 -2.671 1.958 8.723 3 HB2 ARG 35 HB2 ARG 35 -0.894 3.862 8.062 4 HB3 ARG 35 HB3 ARG 35 -2.283 4.443 7.154 5 HG2 ARG 35 HG2 ARG 35 -2.792 3.685 9.957 6 HG3 ARG 35 HG3 ARG 35 -1.786 5.111 9.699 7 HD2 ARG 35 HD2 ARG 35 -3.768 5.580 7.927 8 HD3 ARG 35 HD3 ARG 35 -4.652 4.685 9.163 9 HE ARG 35 HE ARG 35 -3.282 6.530 10.592 10 HH11 ARG 35 HH11 ARG 35 -5.406 6.741 7.831 11 HH12 ARG 35 HH12 ARG 35 -5.983 8.322 8.238 12 HH21 ARG 35 HH21 ARG 35 -4.041 8.609 11.129 13 HH22 ARG 35 HH22 ARG 35 -5.208 9.383 10.110 No H/Q in entry = 13 In of MODEL 12 1 H SER 36 H SER 36 -2.553 2.638 5.260 2 HA SER 36 HA SER 36 -5.395 1.984 5.080 3 HB2 SER 36 HB2 SER 36 -4.157 4.601 4.281 4 HB3 SER 36 HB3 SER 36 -5.556 3.982 3.404 5 HG SER 36 HG SER 36 -5.400 4.469 6.197 No H/Q in entry = 5 In of MODEL 12 1 H CYS 37 H CYS 37 -6.055 1.912 2.669 2 HA CYS 37 HA CYS 37 -4.102 0.240 1.339 3 HB2 CYS 37 HB2 CYS 37 -6.477 -0.435 1.458 4 HB3 CYS 37 HB3 CYS 37 -6.909 0.968 0.486 No H/Q in entry = 4 In of MODEL 12 1 H GLU 38 H GLU 38 -4.542 3.482 1.428 2 HA GLU 38 HA GLU 38 -4.206 4.009 -1.405 3 HB2 GLU 38 HB2 GLU 38 -4.160 5.891 0.962 4 HB3 GLU 38 HB3 GLU 38 -4.149 6.377 -0.728 5 HG2 GLU 38 HG2 GLU 38 -6.351 5.888 -1.033 6 HG3 GLU 38 HG3 GLU 38 -6.357 4.628 0.200 No H/Q in entry = 6 In of MODEL 12 1 H CYS 39 H CYS 39 -2.347 4.699 -2.397 2 HA CYS 39 HA CYS 39 0.115 4.412 -0.816 3 HB2 CYS 39 HB2 CYS 39 -0.404 4.058 -3.771 4 HB3 CYS 39 HB3 CYS 39 1.210 4.074 -3.069 No H/Q in entry = 4 In of MODEL 12 1 HA PRO 40 HA PRO 40 0.907 8.768 -1.097 2 HB2 PRO 40 HB2 PRO 40 3.747 7.913 -1.342 3 HB3 PRO 40 HB3 PRO 40 3.007 9.049 -0.209 4 HG2 PRO 40 HG2 PRO 40 3.731 6.613 0.587 5 HG3 PRO 40 HG3 PRO 40 2.239 7.364 1.186 6 HD2 PRO 40 HD2 PRO 40 2.595 5.221 -0.863 7 HD3 PRO 40 HD3 PRO 40 1.323 5.416 0.360 No H/Q in entry = 7 In of MODEL 12 1 H SER 41 H SER 41 2.395 10.255 -2.467 2 HA SER 41 HA SER 41 2.238 9.315 -5.251 3 HB2 SER 41 HB2 SER 41 2.442 11.942 -5.604 4 HB3 SER 41 HB3 SER 41 0.892 11.183 -5.244 5 HG SER 41 HG SER 41 0.999 12.755 -3.772 No H/Q in entry = 5 In of MODEL 12 1 H TYR 42 H TYR 42 4.466 8.820 -3.402 2 HA TYR 42 HA TYR 42 6.591 9.554 -5.169 3 HB2 TYR 42 HB2 TYR 42 7.910 10.883 -3.661 4 HB3 TYR 42 HB3 TYR 42 6.319 11.625 -3.784 5 HD1 TYR 42 HD1 TYR 42 5.029 12.012 -1.858 6 HD2 TYR 42 HD2 TYR 42 8.407 9.435 -1.631 7 HE1 TYR 42 HE1 TYR 42 4.813 11.953 0.591 8 HE2 TYR 42 HE2 TYR 42 8.200 9.369 0.817 9 HH TYR 42 HH TYR 42 6.372 11.519 2.568 No H/Q in entry = 9 In of MODEL 12 1 HA PRO 43 HA PRO 43 8.077 5.764 -3.433 2 HB2 PRO 43 HB2 PRO 43 10.610 5.778 -4.354 3 HB3 PRO 43 HB3 PRO 43 9.223 5.539 -5.424 4 HG2 PRO 43 HG2 PRO 43 10.811 8.027 -4.910 5 HG3 PRO 43 HG3 PRO 43 10.233 7.369 -6.453 6 HD2 PRO 43 HD2 PRO 43 8.970 9.385 -5.133 7 HD3 PRO 43 HD3 PRO 43 8.116 8.221 -6.165 No H/Q in entry = 7 In of MODEL 12 1 H GLY 44 H GLY 44 9.271 4.970 -1.710 2 HA3 GLY 44 HA2 GLY 44 10.857 5.036 0.019 3 HA2 GLY 44 HA3 GLY 44 11.189 6.716 -0.379 No H/Q in entry = 3 In of MODEL 12 1 H ASN 45 H ASN 45 10.641 5.425 2.218 2 HA ASN 45 HA ASN 45 8.400 7.152 3.020 3 HB2 ASN 45 HB2 ASN 45 7.690 5.446 4.651 4 HB3 ASN 45 HB3 ASN 45 7.588 4.847 2.999 5 HD21 ASN 45 HD21 ASN 45 7.896 3.492 5.632 6 HD22 ASN 45 HD22 ASN 45 9.277 2.470 5.446 No H/Q in entry = 6 In of MODEL 12 1 H GLY 46 H GLY 46 9.054 8.625 4.433 2 HA3 GLY 46 HA2 GLY 46 10.070 8.525 6.844 3 HA2 GLY 46 HA3 GLY 46 11.527 8.153 5.934 No H/Q in entry = 3 In of MODEL 13 1 H1 ALA 1 H3 ALA 1 -14.669 -4.724 11.607 2 H2 ALA 1 H2 ALA 1 -13.034 -5.165 11.886 3 H3 ALA 1 H1 ALA 1 -13.404 -3.675 11.119 4 HA ALA 1 HA ALA 1 -12.759 -5.003 9.411 5 HB2 ALA 1 HB1 ALA 1 -13.617 -7.325 9.142 6 HB1 ALA 1 HB2 ALA 1 -14.360 -7.185 10.735 7 HB3 ALA 1 HB3 ALA 1 -12.607 -7.093 10.569 No H/Q in entry = 7 In of MODEL 13 1 H MET 2 H MET 2 -14.065 -3.211 8.617 2 HA MET 2 HA MET 2 -16.873 -3.577 8.176 3 HB2 MET 2 HB2 MET 2 -15.878 -1.342 8.450 4 HB3 MET 2 HB3 MET 2 -14.960 -1.571 6.968 5 HG2 MET 2 HG2 MET 2 -16.765 -0.259 6.326 6 HG3 MET 2 HG3 MET 2 -17.219 -1.888 5.826 7 HE3 MET 2 HE1 MET 2 -18.340 1.201 8.138 8 HE2 MET 2 HE2 MET 2 -19.982 0.790 7.643 9 HE1 MET 2 HE3 MET 2 -18.706 0.932 6.434 No H/Q in entry = 9 In of MODEL 13 1 H ASP 3 H ASP 3 -14.254 -3.078 5.806 2 HA ASP 3 HA ASP 3 -15.485 -5.149 4.122 3 HB2 ASP 3 HB2 ASP 3 -14.910 -2.305 3.441 4 HB3 ASP 3 HB3 ASP 3 -14.632 -3.519 2.195 No H/Q in entry = 4 In of MODEL 13 1 H CYS 4 H CYS 4 -13.964 -5.764 2.278 2 HA CYS 4 HA CYS 4 -11.488 -6.583 3.412 3 HB2 CYS 4 HB2 CYS 4 -12.973 -7.050 0.928 4 HB3 CYS 4 HB3 CYS 4 -11.226 -7.048 0.712 No H/Q in entry = 4 In of MODEL 13 1 H THR 5 H THR 5 -12.467 -3.956 1.332 2 HA THR 5 HA THR 5 -11.363 -2.119 0.562 3 HB THR 5 HB THR 5 -8.875 -2.514 2.059 4 HG1 THR 5 HG1 THR 5 -9.892 -3.419 3.685 5 HG21 THR 5 HG21 THR 5 -10.342 -0.362 1.183 6 HG23 THR 5 HG22 THR 5 -8.977 -0.312 2.298 7 HG22 THR 5 HG23 THR 5 -10.625 -0.374 2.924 No H/Q in entry = 7 In of MODEL 13 1 H THR 6 H THR 6 -10.503 -1.998 -1.401 2 HA THR 6 HA THR 6 -8.241 -3.768 -2.054 3 HB THR 6 HB THR 6 -9.420 -3.355 -4.481 4 HG1 THR 6 HG1 THR 6 -11.245 -2.391 -3.539 5 HG22 THR 6 HG21 THR 6 -10.599 -5.618 -3.051 6 HG21 THR 6 HG22 THR 6 -8.839 -5.531 -2.977 7 HG23 THR 6 HG23 THR 6 -9.655 -5.574 -4.540 No H/Q in entry = 7 In of MODEL 13 1 H GLY 7 H GLY 7 -6.988 -2.988 -3.990 2 HA3 GLY 7 HA2 GLY 7 -6.870 -0.707 -5.290 3 HA2 GLY 7 HA3 GLY 7 -6.523 -0.115 -3.672 No H/Q in entry = 3 In of MODEL 13 1 HA PRO 8 HA PRO 8 -2.480 -1.206 -5.692 2 HB2 PRO 8 HB2 PRO 8 -1.137 0.947 -4.693 3 HB3 PRO 8 HB3 PRO 8 -2.032 0.982 -6.217 4 HG2 PRO 8 HG2 PRO 8 -2.861 1.951 -3.509 5 HG3 PRO 8 HG3 PRO 8 -3.091 2.717 -5.092 6 HD2 PRO 8 HD2 PRO 8 -5.070 1.370 -3.839 7 HD3 PRO 8 HD3 PRO 8 -4.912 1.396 -5.608 No H/Q in entry = 7 In of MODEL 13 1 H CYS 9 H CYS 9 -3.461 -0.371 -2.449 2 HA CYS 9 HA CYS 9 -1.169 -1.877 -1.371 3 HB2 CYS 9 HB2 CYS 9 -1.352 0.509 -0.644 4 HB3 CYS 9 HB3 CYS 9 -2.906 0.126 0.087 No H/Q in entry = 4 In of MODEL 13 1 H CYS 10 H CYS 10 -3.699 -2.941 -2.440 2 HA CYS 10 HA CYS 10 -4.353 -4.646 -0.186 3 HB2 CYS 10 HB2 CYS 10 -6.485 -3.060 -1.631 4 HB3 CYS 10 HB3 CYS 10 -6.781 -4.319 -0.436 No H/Q in entry = 4 In of MODEL 13 1 H ARG 11 H ARG 11 -3.798 -6.521 -1.137 2 HA ARG 11 HA ARG 11 -5.267 -7.292 -3.549 3 HB2 ARG 11 HB2 ARG 11 -3.258 -8.244 -4.576 4 HB3 ARG 11 HB3 ARG 11 -3.093 -6.510 -4.343 5 HG2 ARG 11 HG2 ARG 11 -1.501 -6.741 -2.705 6 HG3 ARG 11 HG3 ARG 11 -2.041 -8.361 -2.260 7 HD2 ARG 11 HD2 ARG 11 -1.180 -9.185 -4.438 8 HD3 ARG 11 HD3 ARG 11 -0.538 -7.574 -4.753 9 HE ARG 11 HE ARG 11 0.441 -8.425 -2.282 10 HH11 ARG 11 HH11 ARG 11 0.718 -9.274 -5.655 11 HH12 ARG 11 HH12 ARG 11 2.324 -9.901 -5.494 12 HH21 ARG 11 HH21 ARG 11 2.554 -9.249 -2.068 13 HH22 ARG 11 HH22 ARG 11 3.366 -9.887 -3.458 No H/Q in entry = 13 In of MODEL 13 1 H GLN 12 H GLN 12 -5.194 -7.953 -0.580 2 HA GLN 12 HA GLN 12 -5.372 -10.837 -0.939 3 HB2 GLN 12 HB2 GLN 12 -3.460 -9.459 0.905 4 HB3 GLN 12 HB3 GLN 12 -4.109 -11.037 1.326 5 HG2 GLN 12 HG2 GLN 12 -3.298 -11.522 -1.192 6 HG3 GLN 12 HG3 GLN 12 -2.135 -10.283 -0.721 7 HE21 GLN 12 HE21 GLN 12 -0.464 -11.817 -0.817 8 HE22 GLN 12 HE22 GLN 12 -0.242 -12.988 0.433 No H/Q in entry = 8 In of MODEL 13 1 H CYS 13 H CYS 13 -6.990 -8.300 -0.179 2 HA CYS 13 HA CYS 13 -8.876 -7.889 1.021 3 HB2 CYS 13 HB2 CYS 13 -8.601 -10.778 1.146 4 HB3 CYS 13 HB3 CYS 13 -9.344 -10.140 2.609 No H/Q in entry = 4 In of MODEL 13 1 H LYS 14 H LYS 14 -6.031 -7.686 2.090 2 HA LYS 14 HA LYS 14 -6.797 -6.846 4.747 3 HB2 LYS 14 HB2 LYS 14 -5.866 -9.372 4.605 4 HB3 LYS 14 HB3 LYS 14 -4.339 -8.507 4.720 5 HG2 LYS 14 HG2 LYS 14 -6.627 -8.321 6.670 6 HG3 LYS 14 HG3 LYS 14 -5.121 -9.209 6.909 7 HD2 LYS 14 HD2 LYS 14 -4.432 -7.324 7.922 8 HD3 LYS 14 HD3 LYS 14 -4.185 -6.736 6.276 9 HE2 LYS 14 HE2 LYS 14 -5.943 -5.324 6.378 10 HE3 LYS 14 HE3 LYS 14 -6.917 -6.440 7.336 11 HZ2 LYS 14 HZ1 LYS 14 -5.885 -4.204 8.312 12 HZ1 LYS 14 HZ2 LYS 14 -4.618 -5.264 8.674 13 HZ3 LYS 14 HZ3 LYS 14 -6.173 -5.574 9.263 No H/Q in entry = 13 In of MODEL 13 1 H LEU 15 H LEU 15 -6.200 -4.785 4.472 2 HA LEU 15 HA LEU 15 -4.422 -3.580 2.884 3 HB2 LEU 15 HB2 LEU 15 -5.587 -2.971 5.460 4 HB3 LEU 15 HB3 LEU 15 -3.985 -2.272 5.322 5 HG LEU 15 HG LEU 15 -6.088 -1.862 3.210 6 HD13 LEU 15 HD11 LEU 15 -7.041 -1.056 5.271 7 HD12 LEU 15 HD12 LEU 15 -6.532 0.315 4.285 8 HD11 LEU 15 HD13 LEU 15 -5.554 -0.193 5.661 9 HD23 LEU 15 HD21 LEU 15 -4.069 0.184 3.771 10 HD22 LEU 15 HD22 LEU 15 -4.616 -0.482 2.233 11 HD21 LEU 15 HD23 LEU 15 -3.414 -1.347 3.190 No H/Q in entry = 11 In of MODEL 13 1 H LYS 16 H LYS 16 -2.359 -3.873 2.409 2 HA LYS 16 HA LYS 16 -0.591 -5.554 3.643 3 HB2 LYS 16 HB2 LYS 16 0.154 -3.010 2.188 4 HB3 LYS 16 HB3 LYS 16 1.191 -4.408 2.434 5 HG2 LYS 16 HG2 LYS 16 -0.416 -5.759 1.104 6 HG3 LYS 16 HG3 LYS 16 -1.306 -4.274 0.761 7 HD2 LYS 16 HD2 LYS 16 0.239 -3.536 -0.713 8 HD3 LYS 16 HD3 LYS 16 1.590 -4.176 0.225 9 HE2 LYS 16 HE2 LYS 16 -0.178 -6.180 -1.019 10 HE3 LYS 16 HE3 LYS 16 0.771 -5.198 -2.134 11 HZ3 LYS 16 HZ1 LYS 16 2.762 -5.950 -1.211 12 HZ2 LYS 16 HZ2 LYS 16 1.806 -7.342 -1.298 13 HZ1 LYS 16 HZ3 LYS 16 2.014 -6.551 0.183 No H/Q in entry = 13 In of MODEL 13 1 HA PRO 17 HA PRO 17 0.743 -3.707 7.418 2 HB2 PRO 17 HB2 PRO 17 3.385 -4.446 7.443 3 HB3 PRO 17 HB3 PRO 17 2.051 -5.527 7.861 4 HG2 PRO 17 HG2 PRO 17 3.554 -5.276 5.287 5 HG3 PRO 17 HG3 PRO 17 3.008 -6.739 6.128 6 HD2 PRO 17 HD2 PRO 17 1.688 -5.749 4.004 7 HD3 PRO 17 HD3 PRO 17 0.836 -6.525 5.355 No H/Q in entry = 7 In of MODEL 13 1 H ALA 18 H ALA 18 1.340 -1.706 7.989 2 HA ALA 18 HA ALA 18 2.132 0.267 6.265 3 HB1 ALA 18 HB1 ALA 18 2.850 0.184 9.192 4 HB3 ALA 18 HB2 ALA 18 1.256 0.606 8.566 5 HB2 ALA 18 HB3 ALA 18 2.649 1.617 8.183 No H/Q in entry = 5 In of MODEL 13 1 H GLY 19 H GLY 19 4.188 1.548 6.283 2 HA3 GLY 19 HA2 GLY 19 6.434 1.690 5.834 3 HA2 GLY 19 HA3 GLY 19 6.650 0.469 7.080 No H/Q in entry = 3 In of MODEL 13 1 H THR 20 H THR 20 4.613 -0.395 4.458 2 HA THR 20 HA THR 20 6.815 -1.898 3.207 3 HB THR 20 HB THR 20 3.972 -2.875 3.513 4 HG1 THR 20 HG1 THR 20 6.280 -3.601 4.990 5 HG21 THR 20 HG21 THR 20 5.745 -3.751 1.709 6 HG23 THR 20 HG22 THR 20 4.542 -4.784 2.481 7 HG22 THR 20 HG23 THR 20 6.197 -4.750 3.090 No H/Q in entry = 7 In of MODEL 13 1 H THR 21 H THR 21 7.012 -1.653 1.066 2 HA THR 21 HA THR 21 5.597 0.279 -0.347 3 HB THR 21 HB THR 21 7.844 -0.603 -0.959 4 HG1 THR 21 HG1 THR 21 7.453 0.187 -2.848 5 HG23 THR 21 HG21 THR 21 8.239 -2.690 -1.573 6 HG22 THR 21 HG22 THR 21 6.869 -2.699 -2.684 7 HG21 THR 21 HG23 THR 21 6.624 -3.076 -0.978 No H/Q in entry = 7 In of MODEL 13 1 H CYS 22 H CYS 22 3.698 0.319 -1.320 2 HA CYS 22 HA CYS 22 2.232 -2.210 -1.617 3 HB2 CYS 22 HB2 CYS 22 0.224 -0.636 -1.816 4 HB3 CYS 22 HB3 CYS 22 0.987 -0.764 -0.236 No H/Q in entry = 4 In of MODEL 13 1 H TRP 23 H TRP 23 3.445 0.562 -3.324 2 HA TRP 23 HA TRP 23 2.082 -0.235 -5.776 3 HB2 TRP 23 HB2 TRP 23 2.556 2.230 -4.776 4 HB3 TRP 23 HB3 TRP 23 3.962 2.046 -5.820 5 HD1 TRP 23 HD1 TRP 23 1.629 0.151 -7.666 6 HE1 TRP 23 HE1 TRP 23 0.363 1.543 -9.422 7 HE3 TRP 23 HE3 TRP 23 2.636 4.821 -5.874 8 HZ2 TRP 23 HZ2 TRP 23 -0.145 4.259 -9.968 9 HZ3 TRP 23 HZ3 TRP 23 1.728 6.768 -7.073 10 HH2 TRP 23 HH2 TRP 23 0.367 6.490 -9.080 No H/Q in entry = 10 In of MODEL 13 1 H LYS 24 H LYS 24 5.376 0.883 -5.087 2 HA LYS 24 HA LYS 24 7.409 0.226 -5.866 3 HB2 LYS 24 HB2 LYS 24 6.602 -1.900 -4.712 4 HB3 LYS 24 HB3 LYS 24 6.186 -2.493 -6.314 5 HG2 LYS 24 HG2 LYS 24 8.704 -1.792 -6.797 6 HG3 LYS 24 HG3 LYS 24 8.838 -2.096 -5.064 7 HD2 LYS 24 HD2 LYS 24 9.297 -4.182 -5.936 8 HD3 LYS 24 HD3 LYS 24 7.562 -4.298 -5.638 9 HE2 LYS 24 HE2 LYS 24 7.666 -5.108 -7.777 10 HE3 LYS 24 HE3 LYS 24 7.406 -3.394 -8.100 11 HZ1 LYS 24 HZ1 LYS 24 10.081 -4.678 -8.027 12 HZ3 LYS 24 HZ2 LYS 24 9.720 -3.102 -8.522 13 HZ2 LYS 24 HZ3 LYS 24 9.195 -4.418 -9.445 No H/Q in entry = 13 In of MODEL 13 1 H THR 25 H THR 25 5.343 1.209 -7.739 2 HA THR 25 HA THR 25 5.395 -0.174 -10.173 3 HB THR 25 HB THR 25 5.265 2.831 -9.913 4 HG1 THR 25 HG1 THR 25 3.116 1.012 -9.625 5 HG23 THR 25 HG21 THR 25 4.024 2.859 -11.855 6 HG22 THR 25 HG22 THR 25 3.619 1.146 -11.744 7 HG21 THR 25 HG23 THR 25 5.251 1.639 -12.194 No H/Q in entry = 7 In of MODEL 13 1 H SER 26 H SER 26 6.833 -0.317 -11.796 2 HA SER 26 HA SER 26 9.525 0.122 -11.446 3 HB2 SER 26 HB2 SER 26 9.813 -0.408 -13.730 4 HB3 SER 26 HB3 SER 26 8.333 -1.244 -13.262 5 HG SER 26 HG SER 26 7.671 -0.232 -15.022 No H/Q in entry = 5 In of MODEL 13 1 H VAL 27 H VAL 27 7.086 2.385 -12.433 2 HA VAL 27 HA VAL 27 9.095 4.365 -13.204 3 HB VAL 27 HB VAL 27 7.146 4.102 -14.677 4 HG12 VAL 27 HG11 VAL 27 4.947 5.049 -13.807 5 HG11 VAL 27 HG12 VAL 27 5.622 4.831 -12.192 6 HG13 VAL 27 HG13 VAL 27 5.401 3.438 -13.251 7 HG23 VAL 27 HG21 VAL 27 6.979 6.775 -13.308 8 HG22 VAL 27 HG22 VAL 27 6.715 6.401 -15.011 9 HG21 VAL 27 HG23 VAL 27 8.339 6.308 -14.329 No H/Q in entry = 9 In of MODEL 13 1 H SER 28 H SER 28 7.014 3.531 -10.573 2 HA SER 28 HA SER 28 8.105 5.675 -8.989 3 HB2 SER 28 HB2 SER 28 5.105 5.599 -9.142 4 HB3 SER 28 HB3 SER 28 6.154 6.887 -8.548 5 HG SER 28 HG SER 28 5.102 6.748 -10.903 No H/Q in entry = 5 In of MODEL 13 1 H SER 29 H SER 29 8.758 4.504 -7.297 2 HA SER 29 HA SER 29 7.014 2.394 -6.248 3 HB2 SER 29 HB2 SER 29 9.007 1.721 -4.919 4 HB3 SER 29 HB3 SER 29 9.327 1.732 -6.653 5 HG SER 29 HG SER 29 10.677 3.348 -6.405 No H/Q in entry = 5 In of MODEL 13 1 H HIS 30 H HIS 30 6.011 2.547 -4.315 2 HA HIS 30 HA HIS 30 6.682 4.841 -2.597 3 HB2 HIS 30 HB2 HIS 30 3.873 3.917 -3.225 4 HB3 HIS 30 HB3 HIS 30 4.330 5.299 -2.233 5 HD1 HIS 30 HD1 HIS 30 3.777 7.352 -3.490 6 HD2 HIS 30 HD2 HIS 30 5.337 4.408 -5.967 7 HE1 HIS 30 HE1 HIS 30 3.902 8.391 -5.777 8 HE2 HIS 30 HE2 HIS 30 4.698 6.538 -7.278 No H/Q in entry = 8 In of MODEL 13 1 H TYR 31 H TYR 31 5.554 4.627 -0.406 2 HA TYR 31 HA TYR 31 5.657 1.819 0.478 3 HB2 TYR 31 HB2 TYR 31 7.064 4.193 1.456 4 HB3 TYR 31 HB3 TYR 31 6.241 3.297 2.729 5 HD1 TYR 31 HD1 TYR 31 7.949 2.072 -0.352 6 HD2 TYR 31 HD2 TYR 31 7.906 2.178 3.901 7 HE1 TYR 31 HE1 TYR 31 9.803 0.457 -0.298 8 HE2 TYR 31 HE2 TYR 31 9.760 0.564 3.967 9 HH TYR 31 HH TYR 31 11.599 -0.189 2.491 No H/Q in entry = 9 In of MODEL 13 1 H CYS 32 H CYS 32 3.960 1.071 1.645 2 HA CYS 32 HA CYS 32 1.706 2.857 1.995 3 HB2 CYS 32 HB2 CYS 32 1.742 0.328 1.203 4 HB3 CYS 32 HB3 CYS 32 1.638 0.026 2.934 No H/Q in entry = 4 In of MODEL 13 1 H THR 33 H THR 33 0.439 2.748 4.036 2 HA THR 33 HA THR 33 2.228 2.662 6.374 3 HB THR 33 HB THR 33 1.211 4.573 7.277 4 HG1 THR 33 HG1 THR 33 -0.734 5.413 6.492 5 HG22 THR 33 HG21 THR 33 1.080 5.200 4.343 6 HG21 THR 33 HG22 THR 33 2.584 5.107 5.259 7 HG23 THR 33 HG23 THR 33 1.369 6.314 5.680 No H/Q in entry = 7 In of MODEL 13 1 H GLY 34 H GLY 34 0.272 0.697 5.091 2 HA3 GLY 34 HA2 GLY 34 -1.378 -0.771 5.749 3 HA2 GLY 34 HA3 GLY 34 -0.570 -0.676 7.305 No H/Q in entry = 3 In of MODEL 13 1 H ARG 35 H ARG 35 -2.497 1.720 5.510 2 HA ARG 35 HA ARG 35 -4.454 1.680 7.699 3 HB2 ARG 35 HB2 ARG 35 -2.859 3.976 6.687 4 HB3 ARG 35 HB3 ARG 35 -4.537 4.282 7.112 5 HG2 ARG 35 HG2 ARG 35 -4.016 3.192 9.344 6 HG3 ARG 35 HG3 ARG 35 -2.317 3.314 8.882 7 HD2 ARG 35 HD2 ARG 35 -2.302 5.602 9.015 8 HD3 ARG 35 HD3 ARG 35 -4.025 5.741 8.665 9 HE ARG 35 HE ARG 35 -4.440 5.649 10.906 10 HH11 ARG 35 HH11 ARG 35 -1.232 4.402 10.325 11 HH12 ARG 35 HH12 ARG 35 -0.846 4.264 12.007 12 HH21 ARG 35 HH21 ARG 35 -3.932 5.469 13.119 13 HH22 ARG 35 HH22 ARG 35 -2.378 4.870 13.594 No H/Q in entry = 13 In of MODEL 13 1 H SER 36 H SER 36 -3.761 2.801 4.415 2 HA SER 36 HA SER 36 -6.551 2.210 3.705 3 HB2 SER 36 HB2 SER 36 -6.844 4.222 2.543 4 HB3 SER 36 HB3 SER 36 -5.977 4.727 3.993 5 HG SER 36 HG SER 36 -4.027 4.503 2.666 No H/Q in entry = 5 In of MODEL 13 1 H CYS 37 H CYS 37 -6.878 1.801 1.397 2 HA CYS 37 HA CYS 37 -4.873 0.085 0.353 3 HB2 CYS 37 HB2 CYS 37 -7.432 1.171 -0.824 4 HB3 CYS 37 HB3 CYS 37 -6.389 0.043 -1.682 No H/Q in entry = 4 In of MODEL 13 1 H GLU 38 H GLU 38 -5.712 3.424 -0.147 2 HA GLU 38 HA GLU 38 -4.316 3.814 -2.582 3 HB2 GLU 38 HB2 GLU 38 -6.055 5.324 -1.263 4 HB3 GLU 38 HB3 GLU 38 -4.586 6.038 -0.612 5 HG2 GLU 38 HG2 GLU 38 -4.736 5.703 -3.546 6 HG3 GLU 38 HG3 GLU 38 -5.771 6.929 -2.816 No H/Q in entry = 6 In of MODEL 13 1 H CYS 39 H CYS 39 -2.272 4.699 -2.968 2 HA CYS 39 HA CYS 39 -0.390 4.408 -0.722 3 HB2 CYS 39 HB2 CYS 39 0.107 4.135 -3.695 4 HB3 CYS 39 HB3 CYS 39 1.338 3.987 -2.444 No H/Q in entry = 4 In of MODEL 13 1 HA PRO 40 HA PRO 40 0.504 8.738 -0.728 2 HB2 PRO 40 HB2 PRO 40 3.339 7.868 -0.448 3 HB3 PRO 40 HB3 PRO 40 2.403 8.991 0.545 4 HG2 PRO 40 HG2 PRO 40 2.938 6.534 1.416 5 HG3 PRO 40 HG3 PRO 40 1.362 7.286 1.725 6 HD2 PRO 40 HD2 PRO 40 2.102 5.173 -0.250 7 HD3 PRO 40 HD3 PRO 40 0.608 5.370 0.690 No H/Q in entry = 7 In of MODEL 13 1 H SER 41 H SER 41 2.254 10.255 -1.715 2 HA SER 41 HA SER 41 2.504 9.510 -4.540 3 HB2 SER 41 HB2 SER 41 1.400 11.727 -3.540 4 HB3 SER 41 HB3 SER 41 3.071 12.286 -3.617 5 HG SER 41 HG SER 41 1.763 11.070 -5.813 No H/Q in entry = 5 In of MODEL 13 1 H TYR 42 H TYR 42 4.372 10.302 -1.722 2 HA TYR 42 HA TYR 42 6.827 10.580 -3.267 3 HB2 TYR 42 HB2 TYR 42 7.883 11.173 -1.167 4 HB3 TYR 42 HB3 TYR 42 6.393 12.092 -1.347 5 HD1 TYR 42 HD1 TYR 42 8.083 9.435 0.522 6 HD2 TYR 42 HD2 TYR 42 4.491 11.677 0.106 7 HE1 TYR 42 HE1 TYR 42 7.332 8.628 2.720 8 HE2 TYR 42 HE2 TYR 42 3.731 10.877 2.304 9 HH TYR 42 HH TYR 42 4.461 8.516 3.756 No H/Q in entry = 9 In of MODEL 13 1 HA PRO 43 HA PRO 43 8.023 6.358 -2.759 2 HB2 PRO 43 HB2 PRO 43 10.714 6.577 -2.935 3 HB3 PRO 43 HB3 PRO 43 9.650 6.791 -4.330 4 HG2 PRO 43 HG2 PRO 43 10.938 8.864 -2.595 5 HG3 PRO 43 HG3 PRO 43 10.786 8.822 -4.362 6 HD2 PRO 43 HD2 PRO 43 9.148 10.300 -2.784 7 HD3 PRO 43 HD3 PRO 43 8.614 9.587 -4.319 No H/Q in entry = 7 In of MODEL 13 1 H GLY 44 H GLY 44 8.950 4.890 -1.280 2 HA3 GLY 44 HA2 GLY 44 9.360 6.036 1.382 3 HA2 GLY 44 HA3 GLY 44 9.006 4.353 1.023 No H/Q in entry = 3 In of MODEL 13 1 H ASN 45 H ASN 45 11.475 6.760 1.365 2 HA ASN 45 HA ASN 45 13.475 4.643 1.532 3 HB2 ASN 45 HB2 ASN 45 13.300 5.964 -0.812 4 HB3 ASN 45 HB3 ASN 45 14.365 7.060 0.062 5 HD21 ASN 45 HD21 ASN 45 16.453 6.602 0.122 6 HD22 ASN 45 HD22 ASN 45 17.167 5.097 -0.337 No H/Q in entry = 6 In of MODEL 13 1 H GLY 46 H GLY 46 12.190 6.250 3.521 2 HA3 GLY 46 HA2 GLY 46 14.338 8.082 4.356 3 HA2 GLY 46 HA3 GLY 46 12.692 8.097 4.970 No H/Q in entry = 3 In of MODEL 14 1 H1 ALA 1 H2 ALA 1 -14.574 -1.238 8.852 2 H2 ALA 1 H1 ALA 1 -16.162 -1.661 8.355 3 H3 ALA 1 H3 ALA 1 -15.934 -0.621 9.698 4 HA ALA 1 HA ALA 1 -15.126 -2.285 11.023 5 HB2 ALA 1 HB1 ALA 1 -17.009 -3.531 11.291 6 HB3 ALA 1 HB2 ALA 1 -17.139 -3.909 9.573 7 HB1 ALA 1 HB3 ALA 1 -17.640 -2.326 10.168 No H/Q in entry = 7 In of MODEL 14 1 H MET 2 H MET 2 -15.890 -3.996 7.986 2 HA MET 2 HA MET 2 -13.275 -5.316 8.139 3 HB2 MET 2 HB2 MET 2 -15.957 -6.675 7.904 4 HB3 MET 2 HB3 MET 2 -14.455 -7.461 7.438 5 HG2 MET 2 HG2 MET 2 -13.802 -7.786 9.567 6 HG3 MET 2 HG3 MET 2 -14.497 -6.266 10.128 7 HE3 MET 2 HE1 MET 2 -17.112 -9.255 8.440 8 HE2 MET 2 HE2 MET 2 -16.285 -10.326 9.570 9 HE1 MET 2 HE3 MET 2 -15.355 -9.400 8.392 No H/Q in entry = 9 In of MODEL 14 1 H ASP 3 H ASP 3 -14.162 -3.174 6.466 2 HA ASP 3 HA ASP 3 -14.587 -4.396 3.850 3 HB2 ASP 3 HB2 ASP 3 -14.809 -1.633 4.956 4 HB3 ASP 3 HB3 ASP 3 -14.489 -1.816 3.234 No H/Q in entry = 4 In of MODEL 14 1 H CYS 4 H CYS 4 -13.266 -3.570 2.007 2 HA CYS 4 HA CYS 4 -10.532 -2.831 2.739 3 HB2 CYS 4 HB2 CYS 4 -9.786 -4.585 0.979 4 HB3 CYS 4 HB3 CYS 4 -10.148 -5.109 2.618 No H/Q in entry = 4 In of MODEL 14 1 H THR 5 H THR 5 -9.286 -1.980 0.996 2 HA THR 5 HA THR 5 -10.956 -0.941 -1.192 3 HB THR 5 HB THR 5 -8.342 0.280 -0.389 4 HG1 THR 5 HG1 THR 5 -9.588 0.139 1.515 5 HG22 THR 5 HG21 THR 5 -10.334 2.190 -0.934 6 HG21 THR 5 HG22 THR 5 -10.421 0.965 -2.199 7 HG23 THR 5 HG23 THR 5 -8.900 1.800 -1.884 No H/Q in entry = 7 In of MODEL 14 1 H THR 6 H THR 6 -10.532 -2.996 -2.297 2 HA THR 6 HA THR 6 -8.168 -4.127 -2.991 3 HB THR 6 HB THR 6 -9.459 -4.332 -5.370 4 HG1 THR 6 HG1 THR 6 -11.626 -4.152 -5.054 5 HG23 THR 6 HG21 THR 6 -9.830 -6.424 -4.731 6 HG22 THR 6 HG22 THR 6 -10.839 -5.919 -3.375 7 HG21 THR 6 HG23 THR 6 -9.085 -5.971 -3.198 No H/Q in entry = 7 In of MODEL 14 1 H GLY 7 H GLY 7 -6.420 -2.816 -3.293 2 HA3 GLY 7 HA2 GLY 7 -6.197 -1.578 -5.901 3 HA2 GLY 7 HA3 GLY 7 -6.099 -0.459 -4.549 No H/Q in entry = 3 In of MODEL 14 1 HA PRO 8 HA PRO 8 -1.780 -1.794 -5.373 2 HB2 PRO 8 HB2 PRO 8 -0.663 0.566 -4.595 3 HB3 PRO 8 HB3 PRO 8 -1.266 0.266 -6.228 4 HG2 PRO 8 HG2 PRO 8 -2.566 1.716 -3.963 5 HG3 PRO 8 HG3 PRO 8 -2.533 2.128 -5.685 6 HD2 PRO 8 HD2 PRO 8 -4.672 0.964 -4.490 7 HD3 PRO 8 HD3 PRO 8 -4.248 0.681 -6.190 No H/Q in entry = 7 In of MODEL 14 1 H CYS 9 H CYS 9 -3.405 -0.595 -2.548 2 HA CYS 9 HA CYS 9 -1.233 -1.659 -0.857 3 HB2 CYS 9 HB2 CYS 9 -2.738 0.804 -0.708 4 HB3 CYS 9 HB3 CYS 9 -2.942 -0.130 0.767 No H/Q in entry = 4 In of MODEL 14 1 H CYS 10 H CYS 10 -3.616 -3.012 -2.136 2 HA CYS 10 HA CYS 10 -4.579 -4.303 0.312 3 HB2 CYS 10 HB2 CYS 10 -6.155 -2.554 -1.091 4 HB3 CYS 10 HB3 CYS 10 -6.604 -4.098 -1.802 No H/Q in entry = 4 In of MODEL 14 1 H ARG 11 H ARG 11 -3.889 -6.335 0.152 2 HA ARG 11 HA ARG 11 -4.276 -7.732 -2.409 3 HB2 ARG 11 HB2 ARG 11 -1.832 -7.067 -1.652 4 HB3 ARG 11 HB3 ARG 11 -1.995 -8.498 -0.645 5 HG2 ARG 11 HG2 ARG 11 -0.934 -9.175 -2.646 6 HG3 ARG 11 HG3 ARG 11 -2.592 -9.774 -2.720 7 HD2 ARG 11 HD2 ARG 11 -3.230 -7.973 -4.183 8 HD3 ARG 11 HD3 ARG 11 -1.647 -7.218 -4.008 9 HE ARG 11 HE ARG 11 -1.373 -9.847 -5.011 10 HH11 ARG 11 HH11 ARG 11 -2.386 -6.649 -5.974 11 HH12 ARG 11 HH12 ARG 11 -1.992 -6.891 -7.643 12 HH21 ARG 11 HH21 ARG 11 -0.854 -10.166 -7.206 13 HH22 ARG 11 HH22 ARG 11 -1.123 -8.888 -8.343 No H/Q in entry = 13 In of MODEL 14 1 H GLN 12 H GLN 12 -5.186 -7.606 0.755 2 HA GLN 12 HA GLN 12 -6.040 -10.397 0.689 3 HB2 GLN 12 HB2 GLN 12 -4.400 -9.137 2.869 4 HB3 GLN 12 HB3 GLN 12 -5.429 -10.528 3.179 5 HG2 GLN 12 HG2 GLN 12 -4.072 -11.403 1.021 6 HG3 GLN 12 HG3 GLN 12 -2.865 -10.348 1.755 7 HE21 GLN 12 HE21 GLN 12 -1.529 -11.405 3.016 8 HE22 GLN 12 HE22 GLN 12 -1.917 -12.756 4.021 No H/Q in entry = 8 In of MODEL 14 1 H CYS 13 H CYS 13 -7.043 -7.381 0.800 2 HA CYS 13 HA CYS 13 -8.969 -6.374 1.419 3 HB2 CYS 13 HB2 CYS 13 -10.004 -8.564 0.852 4 HB3 CYS 13 HB3 CYS 13 -9.781 -9.070 2.522 No H/Q in entry = 4 In of MODEL 14 1 H LYS 14 H LYS 14 -6.600 -6.855 3.287 2 HA LYS 14 HA LYS 14 -7.879 -5.664 5.600 3 HB2 LYS 14 HB2 LYS 14 -7.553 -8.295 5.788 4 HB3 LYS 14 HB3 LYS 14 -5.913 -7.821 6.210 5 HG2 LYS 14 HG2 LYS 14 -6.848 -6.376 7.997 6 HG3 LYS 14 HG3 LYS 14 -8.447 -7.020 7.620 7 HD2 LYS 14 HD2 LYS 14 -6.096 -8.745 8.377 8 HD3 LYS 14 HD3 LYS 14 -7.265 -8.127 9.546 9 HE2 LYS 14 HE2 LYS 14 -8.136 -9.673 7.127 10 HE3 LYS 14 HE3 LYS 14 -7.620 -10.491 8.601 11 HZ3 LYS 14 HZ1 LYS 14 -9.442 -9.790 9.740 12 HZ2 LYS 14 HZ2 LYS 14 -10.118 -9.854 8.191 13 HZ1 LYS 14 HZ3 LYS 14 -9.624 -8.371 8.836 No H/Q in entry = 13 In of MODEL 14 1 H LEU 15 H LEU 15 -6.462 -4.370 3.808 2 HA LEU 15 HA LEU 15 -4.700 -2.971 3.456 3 HB2 LEU 15 HB2 LEU 15 -4.124 -3.172 6.389 4 HB3 LEU 15 HB3 LEU 15 -3.920 -1.795 5.323 5 HG LEU 15 HG LEU 15 -6.543 -2.926 6.297 6 HD11 LEU 15 HD11 LEU 15 -4.783 -0.722 7.156 7 HD13 LEU 15 HD12 LEU 15 -5.936 -1.685 8.080 8 HD12 LEU 15 HD13 LEU 15 -6.506 -0.356 7.072 9 HD21 LEU 15 HD21 LEU 15 -5.892 -1.243 4.020 10 HD23 LEU 15 HD22 LEU 15 -7.015 -0.465 5.136 11 HD22 LEU 15 HD23 LEU 15 -7.408 -2.038 4.444 No H/Q in entry = 11 In of MODEL 14 1 H LYS 16 H LYS 16 -2.626 -3.053 2.820 2 HA LYS 16 HA LYS 16 -1.201 -5.515 3.140 3 HB2 LYS 16 HB2 LYS 16 -1.235 -3.608 1.207 4 HB3 LYS 16 HB3 LYS 16 0.244 -3.177 2.054 5 HG2 LYS 16 HG2 LYS 16 1.180 -5.339 1.666 6 HG3 LYS 16 HG3 LYS 16 -0.349 -5.940 1.021 7 HD2 LYS 16 HD2 LYS 16 0.725 -3.547 -0.313 8 HD3 LYS 16 HD3 LYS 16 1.693 -5.010 -0.499 9 HE2 LYS 16 HE2 LYS 16 -0.048 -6.171 -1.541 10 HE3 LYS 16 HE3 LYS 16 -1.269 -5.036 -0.965 11 HZ2 LYS 16 HZ1 LYS 16 0.496 -4.853 -3.270 12 HZ1 LYS 16 HZ2 LYS 16 0.231 -3.412 -2.424 13 HZ3 LYS 16 HZ3 LYS 16 -1.079 -4.271 -3.062 No H/Q in entry = 13 In of MODEL 14 1 HA PRO 17 HA PRO 17 1.041 -4.695 6.861 2 HB2 PRO 17 HB2 PRO 17 3.468 -5.837 6.059 3 HB3 PRO 17 HB3 PRO 17 2.134 -6.682 6.848 4 HG2 PRO 17 HG2 PRO 17 2.844 -6.539 3.956 5 HG3 PRO 17 HG3 PRO 17 2.176 -7.893 4.886 6 HD2 PRO 17 HD2 PRO 17 0.641 -6.450 3.236 7 HD3 PRO 17 HD3 PRO 17 0.011 -7.054 4.784 No H/Q in entry = 7 In of MODEL 14 1 H ALA 18 H ALA 18 1.794 -2.751 7.388 2 HA ALA 18 HA ALA 18 2.771 -0.797 5.764 3 HB1 ALA 18 HB1 ALA 18 3.525 -1.283 8.643 4 HB3 ALA 18 HB2 ALA 18 2.132 -0.372 8.060 5 HB2 ALA 18 HB3 ALA 18 3.764 0.231 7.770 No H/Q in entry = 5 In of MODEL 14 1 H GLY 19 H GLY 19 5.000 0.181 5.721 2 HA3 GLY 19 HA2 GLY 19 7.208 0.032 5.106 3 HA2 GLY 19 HA3 GLY 19 7.317 -1.329 6.214 No H/Q in entry = 3 In of MODEL 14 1 H THR 20 H THR 20 5.006 -1.523 3.669 2 HA THR 20 HA THR 20 6.794 -3.322 2.172 3 HB THR 20 HB THR 20 3.809 -3.599 2.582 4 HG1 THR 20 HG1 THR 20 4.309 -4.793 4.214 5 HG21 THR 20 HG21 THR 20 5.014 -4.495 0.409 6 HG23 THR 20 HG22 THR 20 3.760 -5.419 1.237 7 HG22 THR 20 HG23 THR 20 5.461 -5.804 1.504 No H/Q in entry = 7 In of MODEL 14 1 H THR 21 H THR 21 7.108 -2.796 0.110 2 HA THR 21 HA THR 21 6.168 -0.458 -1.039 3 HB THR 21 HB THR 21 6.748 -2.365 -3.107 4 HG1 THR 21 HG1 THR 21 8.196 -3.567 -2.218 5 HG21 THR 21 HG21 THR 21 8.135 0.007 -1.939 6 HG23 THR 21 HG22 THR 21 7.381 -0.178 -3.523 7 HG22 THR 21 HG23 THR 21 8.907 -0.991 -3.172 No H/Q in entry = 7 In of MODEL 14 1 H CYS 22 H CYS 22 4.157 0.071 -1.533 2 HA CYS 22 HA CYS 22 2.285 -2.012 -2.383 3 HB2 CYS 22 HB2 CYS 22 0.563 -0.190 -2.089 4 HB3 CYS 22 HB3 CYS 22 1.406 -0.665 -0.619 No H/Q in entry = 4 In of MODEL 14 1 H TRP 23 H TRP 23 4.399 -0.973 -4.139 2 HA TRP 23 HA TRP 23 2.911 -0.721 -6.499 3 HB2 TRP 23 HB2 TRP 23 2.901 1.650 -5.131 4 HB3 TRP 23 HB3 TRP 23 4.284 1.859 -6.200 5 HD1 TRP 23 HD1 TRP 23 2.145 -0.219 -8.172 6 HE1 TRP 23 HE1 TRP 23 0.637 1.148 -9.747 7 HE3 TRP 23 HE3 TRP 23 2.672 4.360 -6.002 8 HZ2 TRP 23 HZ2 TRP 23 -0.217 3.821 -10.021 9 HZ3 TRP 23 HZ3 TRP 23 1.484 6.281 -6.980 10 HH2 TRP 23 HH2 TRP 23 0.074 6.013 -8.954 No H/Q in entry = 10 In of MODEL 14 1 H LYS 24 H LYS 24 5.903 0.564 -5.106 2 HA LYS 24 HA LYS 24 8.056 0.556 -5.846 3 HB2 LYS 24 HB2 LYS 24 8.978 -1.605 -6.253 4 HB3 LYS 24 HB3 LYS 24 7.703 -1.788 -5.060 5 HG2 LYS 24 HG2 LYS 24 6.247 -2.788 -6.613 6 HG3 LYS 24 HG3 LYS 24 7.241 -2.289 -7.983 7 HD2 LYS 24 HD2 LYS 24 7.805 -4.520 -7.775 8 HD3 LYS 24 HD3 LYS 24 9.074 -3.737 -6.830 9 HE2 LYS 24 HE2 LYS 24 7.898 -4.217 -4.777 10 HE3 LYS 24 HE3 LYS 24 6.534 -4.880 -5.676 11 HZ2 LYS 24 HZ1 LYS 24 8.480 -6.374 -4.675 12 HZ1 LYS 24 HZ2 LYS 24 9.127 -6.081 -6.210 13 HZ3 LYS 24 HZ3 LYS 24 7.607 -6.808 -6.059 No H/Q in entry = 13 In of MODEL 14 1 H THR 25 H THR 25 6.040 1.482 -7.750 2 HA THR 25 HA THR 25 6.529 0.564 -10.349 3 HB THR 25 HB THR 25 5.575 3.229 -9.292 4 HG1 THR 25 HG1 THR 25 4.308 1.030 -10.544 5 HG22 THR 25 HG21 THR 25 4.668 3.187 -11.835 6 HG21 THR 25 HG22 THR 25 6.291 2.529 -12.044 7 HG23 THR 25 HG23 THR 25 6.069 4.106 -11.286 No H/Q in entry = 7 In of MODEL 14 1 H SER 26 H SER 26 8.204 0.768 -11.672 2 HA SER 26 HA SER 26 10.686 1.684 -10.943 3 HB2 SER 26 HB2 SER 26 10.120 0.229 -12.923 4 HB3 SER 26 HB3 SER 26 9.671 1.699 -13.789 5 HG SER 26 HG SER 26 11.883 0.955 -14.102 No H/Q in entry = 5 In of MODEL 14 1 H VAL 27 H VAL 27 8.006 3.549 -12.111 2 HA VAL 27 HA VAL 27 9.738 5.913 -12.363 3 HB VAL 27 HB VAL 27 8.367 5.371 -14.349 4 HG11 VAL 27 HG11 VAL 27 6.081 5.780 -12.434 5 HG13 VAL 27 HG12 VAL 27 6.437 4.359 -13.416 6 HG12 VAL 27 HG13 VAL 27 5.899 5.851 -14.187 7 HG22 VAL 27 HG21 VAL 27 7.898 7.561 -14.846 8 HG21 VAL 27 HG22 VAL 27 8.957 7.766 -13.451 9 HG23 VAL 27 HG23 VAL 27 7.208 7.890 -13.256 No H/Q in entry = 9 In of MODEL 14 1 H SER 28 H SER 28 8.528 4.616 -9.883 2 HA SER 28 HA SER 28 7.845 7.061 -8.573 3 HB2 SER 28 HB2 SER 28 5.711 5.661 -9.749 4 HB3 SER 28 HB3 SER 28 5.612 5.314 -8.024 5 HG SER 28 HG SER 28 4.854 7.505 -9.262 No H/Q in entry = 5 In of MODEL 14 1 H SER 29 H SER 29 6.770 3.761 -7.897 2 HA SER 29 HA SER 29 7.261 2.288 -6.249 3 HB2 SER 29 HB2 SER 29 9.602 2.560 -7.072 4 HB3 SER 29 HB3 SER 29 9.828 3.856 -5.897 5 HG SER 29 HG SER 29 10.310 2.336 -4.544 No H/Q in entry = 5 In of MODEL 14 1 H HIS 30 H HIS 30 6.055 2.368 -4.513 2 HA HIS 30 HA HIS 30 6.512 4.509 -2.547 3 HB2 HIS 30 HB2 HIS 30 3.824 3.361 -3.320 4 HB3 HIS 30 HB3 HIS 30 4.115 4.662 -2.167 5 HD1 HIS 30 HD1 HIS 30 3.295 6.746 -3.215 6 HD2 HIS 30 HD2 HIS 30 5.304 4.333 -5.938 7 HE1 HIS 30 HE1 HIS 30 3.350 8.055 -5.361 8 HE2 HIS 30 HE2 HIS 30 4.417 6.507 -7.027 No H/Q in entry = 8 In of MODEL 14 1 H TYR 31 H TYR 31 4.796 3.723 -0.582 2 HA TYR 31 HA TYR 31 5.264 0.910 -0.003 3 HB2 TYR 31 HB2 TYR 31 6.616 3.169 1.397 4 HB3 TYR 31 HB3 TYR 31 6.082 1.800 2.366 5 HD1 TYR 31 HD1 TYR 31 7.247 -0.271 2.314 6 HD2 TYR 31 HD2 TYR 31 8.274 2.813 -0.431 7 HE1 TYR 31 HE1 TYR 31 9.275 -1.512 1.687 8 HE2 TYR 31 HE2 TYR 31 10.304 1.580 -1.066 9 HH TYR 31 HH TYR 31 10.928 -1.125 -0.949 No H/Q in entry = 9 In of MODEL 14 1 H CYS 32 H CYS 32 3.860 0.048 1.530 2 HA CYS 32 HA CYS 32 1.473 1.610 1.997 3 HB2 CYS 32 HB2 CYS 32 1.836 -1.011 1.433 4 HB3 CYS 32 HB3 CYS 32 1.716 -1.093 3.187 No H/Q in entry = 4 In of MODEL 14 1 H THR 33 H THR 33 0.590 2.090 4.018 2 HA THR 33 HA THR 33 2.561 2.163 6.192 3 HB THR 33 HB THR 33 1.476 4.072 7.033 4 HG1 THR 33 HG1 THR 33 -0.705 3.526 5.307 5 HG22 THR 33 HG21 THR 33 1.157 4.290 4.049 6 HG21 THR 33 HG22 THR 33 2.633 4.615 4.958 7 HG23 THR 33 HG23 THR 33 1.211 5.631 5.194 No H/Q in entry = 7 In of MODEL 14 1 H GLY 34 H GLY 34 0.543 -0.026 5.333 2 HA3 GLY 34 HA2 GLY 34 -0.892 -1.513 6.352 3 HA2 GLY 34 HA3 GLY 34 0.130 -1.241 7.755 No H/Q in entry = 3 In of MODEL 14 1 H ARG 35 H ARG 35 -1.744 1.352 6.374 2 HA ARG 35 HA ARG 35 -3.530 1.236 8.715 3 HB2 ARG 35 HB2 ARG 35 -1.780 3.216 8.210 4 HB3 ARG 35 HB3 ARG 35 -3.157 3.811 7.292 5 HG2 ARG 35 HG2 ARG 35 -3.674 4.770 9.261 6 HG3 ARG 35 HG3 ARG 35 -4.397 3.192 9.582 7 HD2 ARG 35 HD2 ARG 35 -1.564 3.907 10.314 8 HD3 ARG 35 HD3 ARG 35 -2.930 4.102 11.412 9 HE ARG 35 HE ARG 35 -3.118 1.515 10.656 10 HH11 ARG 35 HH11 ARG 35 -0.502 3.434 11.941 11 HH12 ARG 35 HH12 ARG 35 0.253 2.096 12.740 12 HH21 ARG 35 HH21 ARG 35 -2.126 -0.246 11.706 13 HH22 ARG 35 HH22 ARG 35 -0.668 0.006 12.606 No H/Q in entry = 13 In of MODEL 14 1 H SER 36 H SER 36 -3.290 1.833 5.267 2 HA SER 36 HA SER 36 -6.172 1.375 5.034 3 HB2 SER 36 HB2 SER 36 -6.268 3.197 3.282 4 HB3 SER 36 HB3 SER 36 -6.048 3.767 4.937 5 HG SER 36 HG SER 36 -3.878 4.091 4.510 No H/Q in entry = 5 In of MODEL 14 1 H CYS 37 H CYS 37 -6.742 1.137 2.601 2 HA CYS 37 HA CYS 37 -4.738 -0.665 1.454 3 HB2 CYS 37 HB2 CYS 37 -7.711 -0.486 1.318 4 HB3 CYS 37 HB3 CYS 37 -6.862 -1.181 -0.056 No H/Q in entry = 4 In of MODEL 14 1 H GLU 38 H GLU 38 -5.005 2.401 1.262 2 HA GLU 38 HA GLU 38 -4.983 2.579 -1.678 3 HB2 GLU 38 HB2 GLU 38 -6.563 4.001 -0.030 4 HB3 GLU 38 HB3 GLU 38 -5.155 5.054 -0.054 5 HG2 GLU 38 HG2 GLU 38 -6.320 4.049 -2.612 6 HG3 GLU 38 HG3 GLU 38 -7.058 5.410 -1.769 No H/Q in entry = 6 In of MODEL 14 1 H CYS 39 H CYS 39 -2.893 2.234 -2.204 2 HA CYS 39 HA CYS 39 -0.618 2.913 -0.788 3 HB2 CYS 39 HB2 CYS 39 -0.753 1.436 -2.821 4 HB3 CYS 39 HB3 CYS 39 -0.846 2.892 -3.804 No H/Q in entry = 4 In of MODEL 14 1 HA PRO 40 HA PRO 40 -0.764 7.380 -0.910 2 HB2 PRO 40 HB2 PRO 40 1.846 7.767 -0.113 3 HB3 PRO 40 HB3 PRO 40 0.495 7.478 0.987 4 HG2 PRO 40 HG2 PRO 40 2.532 5.556 -0.059 5 HG3 PRO 40 HG3 PRO 40 1.855 5.694 1.575 6 HD2 PRO 40 HD2 PRO 40 1.026 3.797 -0.129 7 HD3 PRO 40 HD3 PRO 40 -0.100 4.591 0.992 No H/Q in entry = 7 In of MODEL 14 1 H SER 41 H SER 41 0.495 9.160 -1.907 2 HA SER 41 HA SER 41 1.568 8.284 -4.489 3 HB2 SER 41 HB2 SER 41 0.490 10.957 -3.567 4 HB3 SER 41 HB3 SER 41 1.192 10.675 -5.160 5 HG SER 41 HG SER 41 -1.118 10.480 -5.103 No H/Q in entry = 5 In of MODEL 14 1 H TYR 42 H TYR 42 3.111 8.270 -1.967 2 HA TYR 42 HA TYR 42 5.336 9.936 -2.903 3 HB2 TYR 42 HB2 TYR 42 5.877 10.653 -0.668 4 HB3 TYR 42 HB3 TYR 42 4.192 11.055 -0.982 5 HD1 TYR 42 HD1 TYR 42 2.474 10.225 0.406 6 HD2 TYR 42 HD2 TYR 42 6.398 8.612 0.726 7 HE1 TYR 42 HE1 TYR 42 1.807 9.022 2.444 8 HE2 TYR 42 HE2 TYR 42 5.742 7.404 2.764 9 HH TYR 42 HH TYR 42 3.147 8.097 4.558 No H/Q in entry = 9 In of MODEL 14 1 HA PRO 43 HA PRO 43 7.602 6.168 -2.419 2 HB2 PRO 43 HB2 PRO 43 10.124 7.124 -2.381 3 HB3 PRO 43 HB3 PRO 43 9.136 7.129 -3.847 4 HG2 PRO 43 HG2 PRO 43 9.686 9.361 -1.927 5 HG3 PRO 43 HG3 PRO 43 9.674 9.390 -3.700 6 HD2 PRO 43 HD2 PRO 43 7.587 10.261 -2.191 7 HD3 PRO 43 HD3 PRO 43 7.382 9.552 -3.805 No H/Q in entry = 7 In of MODEL 14 1 H GLY 44 H GLY 44 8.601 4.913 -0.859 2 HA3 GLY 44 HA2 GLY 44 8.239 5.635 1.832 3 HA2 GLY 44 HA3 GLY 44 9.167 4.255 1.265 No H/Q in entry = 3 In of MODEL 14 1 H ASN 45 H ASN 45 11.009 5.945 -0.284 2 HA ASN 45 HA ASN 45 12.839 6.533 1.863 3 HB2 ASN 45 HB2 ASN 45 13.076 6.687 -1.144 4 HB3 ASN 45 HB3 ASN 45 14.380 7.155 -0.056 5 HD21 ASN 45 HD21 ASN 45 15.477 5.589 1.092 6 HD22 ASN 45 HD22 ASN 45 15.343 3.905 0.730 No H/Q in entry = 6 In of MODEL 14 1 H GLY 46 H GLY 46 11.724 8.283 2.881 2 HA3 GLY 46 HA2 GLY 46 11.680 10.790 1.334 3 HA2 GLY 46 HA3 GLY 46 10.756 10.487 2.798 No H/Q in entry = 3 In of MODEL 15 1 H1 ALA 1 H1 ALA 1 -19.493 -6.852 3.263 2 H2 ALA 1 H3 ALA 1 -21.148 -7.294 3.320 3 H3 ALA 1 H2 ALA 1 -20.684 -5.669 3.618 4 HA ALA 1 HA ALA 1 -21.170 -6.616 5.661 5 HB2 ALA 1 HB1 ALA 1 -20.431 -8.706 6.403 6 HB3 ALA 1 HB2 ALA 1 -19.186 -8.809 5.159 7 HB1 ALA 1 HB3 ALA 1 -20.886 -8.978 4.720 No H/Q in entry = 7 In of MODEL 15 1 H MET 2 H MET 2 -17.839 -7.413 4.660 2 HA MET 2 HA MET 2 -16.852 -5.618 6.755 3 HB2 MET 2 HB2 MET 2 -16.104 -8.143 6.210 4 HB3 MET 2 HB3 MET 2 -14.967 -7.283 5.182 5 HG2 MET 2 HG2 MET 2 -14.647 -5.876 7.424 6 HG3 MET 2 HG3 MET 2 -15.145 -7.414 8.126 7 HE1 MET 2 HE1 MET 2 -14.211 -9.640 6.854 8 HE3 MET 2 HE2 MET 2 -13.372 -9.505 8.399 9 HE2 MET 2 HE3 MET 2 -12.467 -9.890 6.935 No H/Q in entry = 9 In of MODEL 15 1 H ASP 3 H ASP 3 -16.724 -6.178 3.287 2 HA ASP 3 HA ASP 3 -16.040 -4.883 1.547 3 HB2 ASP 3 HB2 ASP 3 -16.583 -2.828 3.666 4 HB3 ASP 3 HB3 ASP 3 -15.895 -2.340 2.121 No H/Q in entry = 4 In of MODEL 15 1 H CYS 4 H CYS 4 -14.019 -5.482 1.024 2 HA CYS 4 HA CYS 4 -11.746 -4.929 2.671 3 HB2 CYS 4 HB2 CYS 4 -11.759 -5.792 -0.224 4 HB3 CYS 4 HB3 CYS 4 -10.445 -5.969 0.933 No H/Q in entry = 4 In of MODEL 15 1 H THR 5 H THR 5 -10.452 -3.213 2.674 2 HA THR 5 HA THR 5 -11.078 -0.900 1.146 3 HB THR 5 HB THR 5 -8.491 -1.330 2.614 4 HG1 THR 5 HG1 THR 5 -10.982 -0.642 3.776 5 HG22 THR 5 HG21 THR 5 -8.779 1.018 3.243 6 HG21 THR 5 HG22 THR 5 -10.251 1.086 2.274 7 HG23 THR 5 HG23 THR 5 -8.694 0.802 1.495 No H/Q in entry = 7 In of MODEL 15 1 H THR 6 H THR 6 -10.918 -2.120 -0.961 2 HA THR 6 HA THR 6 -8.631 -3.114 -2.096 3 HB THR 6 HB THR 6 -9.677 -1.933 -4.258 4 HG1 THR 6 HG1 THR 6 -11.215 -0.685 -3.409 5 HG22 THR 6 HG21 THR 6 -11.613 -3.879 -3.534 6 HG21 THR 6 HG22 THR 6 -10.027 -4.425 -2.987 7 HG23 THR 6 HG23 THR 6 -10.282 -4.010 -4.683 No H/Q in entry = 7 In of MODEL 15 1 H GLY 7 H GLY 7 -6.718 -2.343 -2.699 2 HA3 GLY 7 HA2 GLY 7 -6.211 0.163 -3.824 3 HA2 GLY 7 HA3 GLY 7 -5.921 0.297 -2.096 No H/Q in entry = 3 In of MODEL 15 1 HA PRO 8 HA PRO 8 -2.259 -1.553 -4.681 2 HB2 PRO 8 HB2 PRO 8 -0.586 0.608 -4.123 3 HB3 PRO 8 HB3 PRO 8 -1.411 0.317 -5.657 4 HG2 PRO 8 HG2 PRO 8 -2.174 2.114 -3.404 5 HG3 PRO 8 HG3 PRO 8 -2.351 2.360 -5.150 6 HD2 PRO 8 HD2 PRO 8 -4.442 1.697 -3.607 7 HD3 PRO 8 HD3 PRO 8 -4.276 1.072 -5.262 No H/Q in entry = 7 In of MODEL 15 1 H CYS 9 H CYS 9 -2.683 0.116 -1.623 2 HA CYS 9 HA CYS 9 -0.456 -1.374 -0.433 3 HB2 CYS 9 HB2 CYS 9 -0.504 1.019 0.023 4 HB3 CYS 9 HB3 CYS 9 -2.140 0.898 0.650 No H/Q in entry = 4 In of MODEL 15 1 H CYS 10 H CYS 10 -2.862 -2.736 -1.231 2 HA CYS 10 HA CYS 10 -3.728 -3.721 1.403 3 HB2 CYS 10 HB2 CYS 10 -5.386 -2.301 -0.194 4 HB3 CYS 10 HB3 CYS 10 -5.683 -3.921 -0.809 No H/Q in entry = 4 In of MODEL 15 1 H ARG 11 H ARG 11 -3.975 -5.920 1.599 2 HA ARG 11 HA ARG 11 -2.850 -7.505 -0.590 3 HB2 ARG 11 HB2 ARG 11 -2.124 -7.542 1.955 4 HB3 ARG 11 HB3 ARG 11 -3.468 -8.667 2.091 5 HG2 ARG 11 HG2 ARG 11 -2.448 -10.257 0.767 6 HG3 ARG 11 HG3 ARG 11 -1.394 -9.077 -0.016 7 HD2 ARG 11 HD2 ARG 11 -0.174 -8.798 2.105 8 HD3 ARG 11 HD3 ARG 11 -1.201 -10.029 2.840 9 HE ARG 11 HE ARG 11 0.143 -10.927 0.467 10 HH11 ARG 11 HH11 ARG 11 0.429 -10.502 3.919 11 HH12 ARG 11 HH12 ARG 11 1.639 -11.728 4.096 12 HH21 ARG 11 HH21 ARG 11 1.734 -12.541 0.698 13 HH22 ARG 11 HH22 ARG 11 2.380 -12.886 2.267 No H/Q in entry = 13 In of MODEL 15 1 H GLN 12 H GLN 12 -5.417 -6.608 -1.036 2 HA GLN 12 HA GLN 12 -7.279 -7.514 -2.032 3 HB2 GLN 12 HB2 GLN 12 -6.845 -10.104 -0.560 4 HB3 GLN 12 HB3 GLN 12 -7.773 -9.826 -2.026 5 HG2 GLN 12 HG2 GLN 12 -6.005 -10.170 -3.316 6 HG3 GLN 12 HG3 GLN 12 -5.010 -9.062 -2.372 7 HE21 GLN 12 HE21 GLN 12 -3.183 -10.279 -2.326 8 HE22 GLN 12 HE22 GLN 12 -3.063 -11.802 -1.518 No H/Q in entry = 8 In of MODEL 15 1 H CYS 13 H CYS 13 -6.604 -7.766 1.361 2 HA CYS 13 HA CYS 13 -8.977 -6.541 2.147 3 HB2 CYS 13 HB2 CYS 13 -9.625 -9.040 1.419 4 HB3 CYS 13 HB3 CYS 13 -9.145 -9.358 3.082 No H/Q in entry = 4 In of MODEL 15 1 H LYS 14 H LYS 14 -6.161 -6.469 2.726 2 HA LYS 14 HA LYS 14 -6.323 -6.400 5.595 3 HB2 LYS 14 HB2 LYS 14 -5.587 -8.804 4.728 4 HB3 LYS 14 HB3 LYS 14 -4.022 -8.014 4.605 5 HG2 LYS 14 HG2 LYS 14 -4.489 -7.268 7.043 6 HG3 LYS 14 HG3 LYS 14 -5.667 -8.582 7.030 7 HD2 LYS 14 HD2 LYS 14 -2.941 -9.173 6.017 8 HD3 LYS 14 HD3 LYS 14 -3.132 -8.947 7.757 9 HE2 LYS 14 HE2 LYS 14 -4.974 -10.759 6.246 10 HE3 LYS 14 HE3 LYS 14 -3.380 -11.322 6.747 11 HZ1 LYS 14 HZ1 LYS 14 -4.252 -10.274 9.021 12 HZ3 LYS 14 HZ2 LYS 14 -4.512 -11.890 8.593 13 HZ2 LYS 14 HZ3 LYS 14 -5.734 -10.745 8.352 No H/Q in entry = 13 In of MODEL 15 1 H LEU 15 H LEU 15 -5.492 -4.478 6.029 2 HA LEU 15 HA LEU 15 -4.027 -2.844 4.397 3 HB2 LEU 15 HB2 LEU 15 -5.100 -2.429 6.727 4 HB3 LEU 15 HB3 LEU 15 -3.515 -2.848 7.347 5 HG LEU 15 HG LEU 15 -4.144 -0.566 5.474 6 HD11 LEU 15 HD11 LEU 15 -3.919 -0.828 8.390 7 HD13 LEU 15 HD12 LEU 15 -4.746 0.387 7.415 8 HD12 LEU 15 HD13 LEU 15 -3.008 0.508 7.687 9 HD23 LEU 15 HD21 LEU 15 -1.676 -0.029 6.218 10 HD22 LEU 15 HD22 LEU 15 -2.005 -1.075 4.837 11 HD21 LEU 15 HD23 LEU 15 -1.589 -1.781 6.399 No H/Q in entry = 11 In of MODEL 15 1 H LYS 16 H LYS 16 -2.248 -3.458 3.334 2 HA LYS 16 HA LYS 16 -0.375 -5.324 4.043 3 HB2 LYS 16 HB2 LYS 16 -0.446 -3.033 2.196 4 HB3 LYS 16 HB3 LYS 16 1.171 -3.537 2.670 5 HG2 LYS 16 HG2 LYS 16 0.702 -5.802 1.909 6 HG3 LYS 16 HG3 LYS 16 -0.935 -5.319 1.461 7 HD2 LYS 16 HD2 LYS 16 -0.207 -4.043 -0.329 8 HD3 LYS 16 HD3 LYS 16 1.415 -3.849 0.339 9 HE2 LYS 16 HE2 LYS 16 1.449 -6.481 0.032 10 HE3 LYS 16 HE3 LYS 16 0.243 -6.106 -1.198 11 HZ2 LYS 16 HZ1 LYS 16 2.646 -6.173 -1.933 12 HZ1 LYS 16 HZ2 LYS 16 2.854 -4.720 -1.092 13 HZ3 LYS 16 HZ3 LYS 16 1.762 -4.801 -2.381 No H/Q in entry = 13 In of MODEL 15 1 HA PRO 17 HA PRO 17 1.853 -3.669 7.489 2 HB2 PRO 17 HB2 PRO 17 4.276 -4.881 7.083 3 HB3 PRO 17 HB3 PRO 17 2.870 -5.697 7.774 4 HG2 PRO 17 HG2 PRO 17 3.902 -5.749 4.966 5 HG3 PRO 17 HG3 PRO 17 3.275 -7.082 5.954 6 HD2 PRO 17 HD2 PRO 17 1.780 -5.895 4.057 7 HD3 PRO 17 HD3 PRO 17 1.070 -6.497 5.569 No H/Q in entry = 7 In of MODEL 15 1 H ALA 18 H ALA 18 2.900 -1.808 7.841 2 HA ALA 18 HA ALA 18 3.721 -0.083 5.848 3 HB3 ALA 18 HB1 ALA 18 4.489 -0.216 8.754 4 HB2 ALA 18 HB2 ALA 18 3.270 0.806 7.993 5 HB1 ALA 18 HB3 ALA 18 4.983 1.102 7.690 No H/Q in entry = 5 In of MODEL 15 1 H GLY 19 H GLY 19 5.965 0.818 5.541 2 HA3 GLY 19 HA2 GLY 19 8.155 0.544 4.901 3 HA2 GLY 19 HA3 GLY 19 8.256 -0.746 6.090 No H/Q in entry = 3 In of MODEL 15 1 H THR 20 H THR 20 5.775 -1.176 3.801 2 HA THR 20 HA THR 20 7.478 -3.017 2.254 3 HB THR 20 HB THR 20 4.561 -3.344 2.989 4 HG1 THR 20 HG1 THR 20 6.813 -4.852 3.815 5 HG21 THR 20 HG21 THR 20 5.619 -4.368 0.765 6 HG23 THR 20 HG22 THR 20 4.408 -5.206 1.735 7 HG22 THR 20 HG23 THR 20 6.116 -5.606 1.918 No H/Q in entry = 7 In of MODEL 15 1 H THR 21 H THR 21 7.641 -2.533 0.170 2 HA THR 21 HA THR 21 6.408 -0.360 -1.042 3 HB THR 21 HB THR 21 7.053 -2.240 -3.077 4 HG1 THR 21 HG1 THR 21 8.467 -3.451 -2.141 5 HG23 THR 21 HG21 THR 21 7.968 -0.371 -3.811 6 HG22 THR 21 HG22 THR 21 9.277 -0.609 -2.653 7 HG21 THR 21 HG23 THR 21 7.872 0.361 -2.209 No H/Q in entry = 7 In of MODEL 15 1 H CYS 22 H CYS 22 4.406 -0.027 -1.721 2 HA CYS 22 HA CYS 22 2.749 -2.370 -2.383 3 HB2 CYS 22 HB2 CYS 22 0.824 -0.696 -1.889 4 HB3 CYS 22 HB3 CYS 22 1.677 -1.442 -0.547 No H/Q in entry = 4 In of MODEL 15 1 H TRP 23 H TRP 23 4.391 -1.317 -4.351 2 HA TRP 23 HA TRP 23 2.534 -0.833 -6.397 3 HB2 TRP 23 HB2 TRP 23 2.873 1.449 -5.003 4 HB3 TRP 23 HB3 TRP 23 4.171 1.617 -6.181 5 HD1 TRP 23 HD1 TRP 23 1.915 -0.177 -8.177 6 HE1 TRP 23 HE1 TRP 23 0.306 1.326 -9.508 7 HE3 TRP 23 HE3 TRP 23 2.512 4.163 -5.556 8 HZ2 TRP 23 HZ2 TRP 23 -0.593 3.991 -9.447 9 HZ3 TRP 23 HZ3 TRP 23 1.243 6.151 -6.262 10 HH2 TRP 23 HH2 TRP 23 -0.273 6.062 -8.174 No H/Q in entry = 10 In of MODEL 15 1 H LYS 24 H LYS 24 5.747 0.588 -5.904 2 HA LYS 24 HA LYS 24 7.629 0.483 -7.191 3 HB2 LYS 24 HB2 LYS 24 8.583 -1.703 -7.420 4 HB3 LYS 24 HB3 LYS 24 7.711 -1.653 -5.896 5 HG2 LYS 24 HG2 LYS 24 5.956 -2.980 -6.740 6 HG3 LYS 24 HG3 LYS 24 6.507 -2.781 -8.405 7 HD2 LYS 24 HD2 LYS 24 8.711 -3.872 -7.297 8 HD3 LYS 24 HD3 LYS 24 7.460 -4.608 -6.293 9 HE2 LYS 24 HE2 LYS 24 7.265 -4.599 -9.286 10 HE3 LYS 24 HE3 LYS 24 8.183 -5.837 -8.430 11 HZ2 LYS 24 HZ1 LYS 24 5.284 -5.336 -8.414 12 HZ1 LYS 24 HZ2 LYS 24 6.007 -6.085 -7.080 13 HZ3 LYS 24 HZ3 LYS 24 6.118 -6.796 -8.611 No H/Q in entry = 13 In of MODEL 15 1 H THR 25 H THR 25 5.193 1.024 -8.603 2 HA THR 25 HA THR 25 4.668 -0.325 -10.910 3 HB THR 25 HB THR 25 3.343 1.572 -10.415 4 HG1 THR 25 HG1 THR 25 4.913 2.447 -12.600 5 HG22 THR 25 HG21 THR 25 5.003 3.798 -10.960 6 HG21 THR 25 HG22 THR 25 5.777 2.822 -9.712 7 HG23 THR 25 HG23 THR 25 4.128 3.404 -9.481 No H/Q in entry = 7 In of MODEL 15 1 H SER 26 H SER 26 5.258 0.351 -13.199 2 HA SER 26 HA SER 26 8.109 0.090 -13.495 3 HB2 SER 26 HB2 SER 26 6.349 -1.071 -14.930 4 HB3 SER 26 HB3 SER 26 6.109 0.487 -15.721 5 HG SER 26 HG SER 26 8.474 0.403 -16.079 No H/Q in entry = 5 In of MODEL 15 1 H VAL 27 H VAL 27 7.969 2.378 -12.278 2 HA VAL 27 HA VAL 27 9.308 4.229 -13.780 3 HB VAL 27 HB VAL 27 7.334 4.551 -15.165 4 HG11 VAL 27 HG11 VAL 27 5.953 5.005 -12.540 5 HG13 VAL 27 HG12 VAL 27 5.532 3.876 -13.828 6 HG12 VAL 27 HG13 VAL 27 5.293 5.608 -14.059 7 HG23 VAL 27 HG21 VAL 27 7.448 6.967 -13.394 8 HG22 VAL 27 HG22 VAL 27 7.268 6.882 -15.147 9 HG21 VAL 27 HG23 VAL 27 8.820 6.500 -14.400 No H/Q in entry = 9 In of MODEL 15 1 H SER 28 H SER 28 6.979 3.669 -11.239 2 HA SER 28 HA SER 28 8.383 5.644 -9.566 3 HB2 SER 28 HB2 SER 28 5.789 5.901 -10.326 4 HB3 SER 28 HB3 SER 28 5.594 4.981 -8.835 5 HG SER 28 HG SER 28 6.719 7.535 -9.215 No H/Q in entry = 5 In of MODEL 15 1 H SER 29 H SER 29 7.300 5.074 -7.142 2 HA SER 29 HA SER 29 7.098 2.352 -6.476 3 HB2 SER 29 HB2 SER 29 9.494 2.333 -7.143 4 HB3 SER 29 HB3 SER 29 9.823 3.556 -5.916 5 HG SER 29 HG SER 29 9.537 0.872 -5.645 No H/Q in entry = 5 In of MODEL 15 1 H HIS 30 H HIS 30 5.921 2.404 -4.695 2 HA HIS 30 HA HIS 30 6.471 4.492 -2.693 3 HB2 HIS 30 HB2 HIS 30 3.731 3.484 -3.473 4 HB3 HIS 30 HB3 HIS 30 4.092 4.770 -2.324 5 HD1 HIS 30 HD1 HIS 30 3.413 6.906 -3.365 6 HD2 HIS 30 HD2 HIS 30 5.226 4.365 -6.107 7 HE1 HIS 30 HE1 HIS 30 3.539 8.211 -5.511 8 HE2 HIS 30 HE2 HIS 30 4.560 6.622 -7.177 No H/Q in entry = 8 In of MODEL 15 1 H TYR 31 H TYR 31 5.544 3.960 -0.521 2 HA TYR 31 HA TYR 31 5.617 1.055 -0.024 3 HB2 TYR 31 HB2 TYR 31 6.984 3.300 1.425 4 HB3 TYR 31 HB3 TYR 31 6.592 1.806 2.268 5 HD1 TYR 31 HD1 TYR 31 8.340 0.328 2.451 6 HD2 TYR 31 HD2 TYR 31 8.085 2.752 -1.035 7 HE1 TYR 31 HE1 TYR 31 10.400 -0.703 1.592 8 HE2 TYR 31 HE2 TYR 31 10.144 1.728 -1.905 9 HH TYR 31 HH TYR 31 11.403 -1.063 -0.837 No H/Q in entry = 9 In of MODEL 15 1 H CYS 32 H CYS 32 4.589 0.405 2.044 2 HA CYS 32 HA CYS 32 2.019 1.709 2.303 3 HB2 CYS 32 HB2 CYS 32 3.211 -0.878 3.176 4 HB3 CYS 32 HB3 CYS 32 1.861 -0.249 4.113 No H/Q in entry = 4 In of MODEL 15 1 H THR 33 H THR 33 1.192 2.630 4.169 2 HA THR 33 HA THR 33 3.219 3.483 6.112 3 HB THR 33 HB THR 33 1.839 5.365 6.588 4 HG1 THR 33 HG1 THR 33 -0.189 4.552 6.659 5 HG22 THR 33 HG21 THR 33 1.064 5.715 3.908 6 HG21 THR 33 HG22 THR 33 2.584 4.822 3.898 7 HG23 THR 33 HG23 THR 33 2.478 6.371 4.734 No H/Q in entry = 7 In of MODEL 15 1 H GLY 34 H GLY 34 1.402 0.942 5.926 2 HA3 GLY 34 HA2 GLY 34 0.200 -0.393 7.368 3 HA2 GLY 34 HA3 GLY 34 1.307 0.253 8.568 No H/Q in entry = 3 In of MODEL 15 1 H ARG 35 H ARG 35 -0.950 2.322 6.888 2 HA ARG 35 HA ARG 35 -2.731 2.322 9.218 3 HB2 ARG 35 HB2 ARG 35 -0.842 4.224 9.028 4 HB3 ARG 35 HB3 ARG 35 -2.101 4.975 8.056 5 HG2 ARG 35 HG2 ARG 35 -3.657 4.523 10.021 6 HG3 ARG 35 HG3 ARG 35 -2.192 4.193 10.949 7 HD2 ARG 35 HD2 ARG 35 -1.450 6.379 10.801 8 HD3 ARG 35 HD3 ARG 35 -2.414 6.716 9.364 9 HE ARG 35 HE ARG 35 -4.052 6.170 11.629 10 HH11 ARG 35 HH11 ARG 35 -2.117 8.651 10.120 11 HH12 ARG 35 HH12 ARG 35 -3.003 9.954 10.837 12 HH21 ARG 35 HH21 ARG 35 -5.220 7.882 12.573 13 HH22 ARG 35 HH22 ARG 35 -4.765 9.518 12.230 No H/Q in entry = 13 In of MODEL 15 1 H SER 36 H SER 36 -2.634 1.720 6.105 2 HA SER 36 HA SER 36 -5.363 2.024 5.635 3 HB2 SER 36 HB2 SER 36 -5.144 4.376 5.469 4 HB3 SER 36 HB3 SER 36 -3.648 4.253 4.543 5 HG SER 36 HG SER 36 -5.789 4.705 3.427 No H/Q in entry = 5 In of MODEL 15 1 H CYS 37 H CYS 37 -5.992 1.392 3.447 2 HA CYS 37 HA CYS 37 -3.994 -0.383 2.293 3 HB2 CYS 37 HB2 CYS 37 -6.961 -0.164 2.176 4 HB3 CYS 37 HB3 CYS 37 -6.138 -0.923 0.821 No H/Q in entry = 4 In of MODEL 15 1 H GLU 38 H GLU 38 -4.534 2.742 1.901 2 HA GLU 38 HA GLU 38 -4.459 2.722 -1.031 3 HB2 GLU 38 HB2 GLU 38 -5.949 4.272 0.587 4 HB3 GLU 38 HB3 GLU 38 -4.522 5.289 0.451 5 HG2 GLU 38 HG2 GLU 38 -6.099 4.212 -1.874 6 HG3 GLU 38 HG3 GLU 38 -6.261 5.833 -1.200 No H/Q in entry = 6 In of MODEL 15 1 H CYS 39 H CYS 39 -2.357 2.188 -1.483 2 HA CYS 39 HA CYS 39 -0.040 2.898 -0.228 3 HB2 CYS 39 HB2 CYS 39 -0.432 1.435 -2.329 4 HB3 CYS 39 HB3 CYS 39 -0.202 2.927 -3.232 No H/Q in entry = 4 In of MODEL 15 1 HA PRO 40 HA PRO 40 -0.050 7.369 -0.360 2 HB2 PRO 40 HB2 PRO 40 2.691 7.609 0.087 3 HB3 PRO 40 HB3 PRO 40 1.448 7.520 1.337 4 HG2 PRO 40 HG2 PRO 40 3.212 5.369 0.260 5 HG3 PRO 40 HG3 PRO 40 2.662 5.645 1.923 6 HD2 PRO 40 HD2 PRO 40 1.576 3.733 0.401 7 HD3 PRO 40 HD3 PRO 40 0.583 4.686 1.524 No H/Q in entry = 7 In of MODEL 15 1 H SER 41 H SER 41 1.227 9.103 -1.481 2 HA SER 41 HA SER 41 1.912 8.181 -4.181 3 HB2 SER 41 HB2 SER 41 0.117 10.052 -3.515 4 HB3 SER 41 HB3 SER 41 1.549 11.078 -3.604 5 HG SER 41 HG SER 41 0.147 9.831 -5.610 No H/Q in entry = 5 In of MODEL 15 1 H TYR 42 H TYR 42 3.721 8.198 -1.789 2 HA TYR 42 HA TYR 42 5.904 9.691 -3.055 3 HB2 TYR 42 HB2 TYR 42 6.703 10.531 -0.944 4 HB3 TYR 42 HB3 TYR 42 5.012 10.991 -1.112 5 HD1 TYR 42 HD1 TYR 42 3.428 10.363 0.513 6 HD2 TYR 42 HD2 TYR 42 7.273 8.542 0.518 7 HE1 TYR 42 HE1 TYR 42 2.931 9.333 2.690 8 HE2 TYR 42 HE2 TYR 42 6.787 7.505 2.693 9 HH TYR 42 HH TYR 42 4.230 6.885 3.907 No H/Q in entry = 9 In of MODEL 15 1 HA PRO 43 HA PRO 43 8.040 5.853 -2.525 2 HB2 PRO 43 HB2 PRO 43 10.590 6.675 -2.828 3 HB3 PRO 43 HB3 PRO 43 9.448 6.634 -4.177 4 HG2 PRO 43 HG2 PRO 43 10.306 8.958 -2.494 5 HG3 PRO 43 HG3 PRO 43 10.102 8.868 -4.254 6 HD2 PRO 43 HD2 PRO 43 8.233 9.946 -2.598 7 HD3 PRO 43 HD3 PRO 43 7.822 9.145 -4.128 No H/Q in entry = 7 In of MODEL 15 1 H GLY 44 H GLY 44 9.152 4.662 -0.990 2 HA3 GLY 44 HA2 GLY 44 9.099 5.557 1.663 3 HA2 GLY 44 HA3 GLY 44 9.952 4.130 1.094 No H/Q in entry = 3 In of MODEL 15 1 H ASN 45 H ASN 45 10.211 7.483 1.949 2 HA ASN 45 HA ASN 45 12.977 7.229 2.551 3 HB2 ASN 45 HB2 ASN 45 12.187 8.452 -0.042 4 HB3 ASN 45 HB3 ASN 45 13.445 9.271 0.879 5 HD21 ASN 45 HD21 ASN 45 15.303 7.978 1.527 6 HD22 ASN 45 HD22 ASN 45 15.836 6.704 0.489 No H/Q in entry = 6 In of MODEL 15 1 H GLY 46 H GLY 46 10.339 9.474 1.799 2 HA3 GLY 46 HA2 GLY 46 9.421 10.876 3.524 3 HA2 GLY 46 HA3 GLY 46 11.013 10.933 4.266 No H/Q in entry = 3 In of MODEL 16 1 H1 ALA 1 H3 ALA 1 -21.292 -8.338 6.964 2 H2 ALA 1 H2 ALA 1 -22.132 -7.201 5.992 3 H3 ALA 1 H1 ALA 1 -22.737 -8.798 6.166 4 HA ALA 1 HA ALA 1 -21.117 -9.709 4.885 5 HB3 ALA 1 HB1 ALA 1 -21.276 -7.128 3.425 6 HB2 ALA 1 HB2 ALA 1 -22.783 -7.961 3.807 7 HB1 ALA 1 HB3 ALA 1 -21.544 -8.773 2.851 No H/Q in entry = 7 In of MODEL 16 1 H MET 2 H MET 2 -20.207 -6.548 6.073 2 HA MET 2 HA MET 2 -18.190 -5.561 6.434 3 HB2 MET 2 HB2 MET 2 -17.790 -7.787 7.555 4 HB3 MET 2 HB3 MET 2 -17.007 -8.315 6.072 5 HG2 MET 2 HG2 MET 2 -15.339 -6.570 6.304 6 HG3 MET 2 HG3 MET 2 -16.141 -5.977 7.757 7 HE2 MET 2 HE1 MET 2 -12.576 -8.059 8.231 8 HE1 MET 2 HE2 MET 2 -13.171 -6.645 7.360 9 HE3 MET 2 HE3 MET 2 -13.190 -8.230 6.586 No H/Q in entry = 9 In of MODEL 16 1 H ASP 3 H ASP 3 -16.131 -4.966 5.409 2 HA ASP 3 HA ASP 3 -16.124 -5.568 2.524 3 HB2 ASP 3 HB2 ASP 3 -15.898 -2.958 3.969 4 HB3 ASP 3 HB3 ASP 3 -15.044 -3.163 2.443 No H/Q in entry = 4 In of MODEL 16 1 H CYS 4 H CYS 4 -14.071 -5.522 1.471 2 HA CYS 4 HA CYS 4 -11.859 -6.157 3.298 3 HB2 CYS 4 HB2 CYS 4 -12.538 -7.022 0.509 4 HB3 CYS 4 HB3 CYS 4 -10.871 -7.098 1.071 No H/Q in entry = 4 In of MODEL 16 1 H THR 5 H THR 5 -9.912 -5.138 3.165 2 HA THR 5 HA THR 5 -9.822 -2.502 2.220 3 HB THR 5 HB THR 5 -7.184 -3.694 2.436 4 HG1 THR 5 HG1 THR 5 -8.001 -5.242 3.732 5 HG22 THR 5 HG21 THR 5 -8.169 -2.071 4.658 6 HG21 THR 5 HG22 THR 5 -8.288 -1.303 3.075 7 HG23 THR 5 HG23 THR 5 -6.728 -1.884 3.658 No H/Q in entry = 7 In of MODEL 16 1 H THR 6 H THR 6 -10.165 -2.147 0.089 2 HA THR 6 HA THR 6 -8.578 -3.674 -1.852 3 HB THR 6 HB THR 6 -10.181 -2.513 -3.506 4 HG1 THR 6 HG1 THR 6 -11.908 -1.540 -2.704 5 HG22 THR 6 HG21 THR 6 -12.079 -4.087 -2.125 6 HG21 THR 6 HG22 THR 6 -10.503 -4.858 -1.952 7 HG23 THR 6 HG23 THR 6 -11.137 -4.499 -3.558 No H/Q in entry = 7 In of MODEL 16 1 H GLY 7 H GLY 7 -7.105 -2.726 -3.162 2 HA3 GLY 7 HA2 GLY 7 -6.746 -0.352 -4.225 3 HA2 GLY 7 HA3 GLY 7 -6.420 0.054 -2.547 No H/Q in entry = 3 In of MODEL 16 1 HA PRO 8 HA PRO 8 -2.483 -1.421 -4.620 2 HB2 PRO 8 HB2 PRO 8 -1.010 0.807 -4.231 3 HB3 PRO 8 HB3 PRO 8 -2.073 0.611 -5.629 4 HG2 PRO 8 HG2 PRO 8 -2.560 2.099 -3.075 5 HG3 PRO 8 HG3 PRO 8 -2.914 2.593 -4.742 6 HD2 PRO 8 HD2 PRO 8 -4.803 1.582 -3.071 7 HD3 PRO 8 HD3 PRO 8 -4.851 1.353 -4.831 No H/Q in entry = 7 In of MODEL 16 1 H CYS 9 H CYS 9 -3.227 0.186 -1.599 2 HA CYS 9 HA CYS 9 -0.861 -1.015 -0.340 3 HB2 CYS 9 HB2 CYS 9 -2.208 1.484 -0.003 4 HB3 CYS 9 HB3 CYS 9 -2.302 0.596 1.512 No H/Q in entry = 4 In of MODEL 16 1 H CYS 10 H CYS 10 -2.550 -2.935 -0.940 2 HA CYS 10 HA CYS 10 -3.210 -4.113 1.520 3 HB2 CYS 10 HB2 CYS 10 -5.791 -4.231 0.777 4 HB3 CYS 10 HB3 CYS 10 -5.169 -3.014 1.885 No H/Q in entry = 4 In of MODEL 16 1 H ARG 11 H ARG 11 -3.063 -6.233 1.212 2 HA ARG 11 HA ARG 11 -2.612 -7.372 -1.289 3 HB2 ARG 11 HB2 ARG 11 -1.791 -8.425 0.717 4 HB3 ARG 11 HB3 ARG 11 -3.425 -8.666 1.316 5 HG2 ARG 11 HG2 ARG 11 -3.348 -9.914 -1.188 6 HG3 ARG 11 HG3 ARG 11 -1.835 -10.342 -0.389 7 HD2 ARG 11 HD2 ARG 11 -4.238 -10.490 1.301 8 HD3 ARG 11 HD3 ARG 11 -4.182 -11.647 -0.028 9 HE ARG 11 HE ARG 11 -2.683 -11.760 2.364 10 HH11 ARG 11 HH11 ARG 11 -2.393 -12.349 -1.064 11 HH12 ARG 11 HH12 ARG 11 -1.162 -13.553 -0.880 12 HH21 ARG 11 HH21 ARG 11 -1.063 -13.343 2.608 13 HH22 ARG 11 HH22 ARG 11 -0.407 -14.117 1.204 No H/Q in entry = 13 In of MODEL 16 1 H GLN 12 H GLN 12 -5.182 -8.891 0.562 2 HA GLN 12 HA GLN 12 -7.033 -8.382 -1.666 3 HB2 GLN 12 HB2 GLN 12 -6.205 -10.972 -0.444 4 HB3 GLN 12 HB3 GLN 12 -7.869 -10.804 -0.986 5 HG2 GLN 12 HG2 GLN 12 -5.745 -9.978 -2.871 6 HG3 GLN 12 HG3 GLN 12 -5.925 -11.703 -2.555 7 HE21 GLN 12 HE21 GLN 12 -6.899 -9.210 -4.478 8 HE22 GLN 12 HE22 GLN 12 -8.368 -9.881 -5.093 No H/Q in entry = 8 In of MODEL 16 1 H CYS 13 H CYS 13 -6.508 -8.386 1.698 2 HA CYS 13 HA CYS 13 -8.989 -7.208 2.272 3 HB2 CYS 13 HB2 CYS 13 -9.592 -9.694 1.879 4 HB3 CYS 13 HB3 CYS 13 -8.823 -9.976 3.436 No H/Q in entry = 4 In of MODEL 16 1 H LYS 14 H LYS 14 -6.187 -6.828 2.834 2 HA LYS 14 HA LYS 14 -6.399 -6.338 5.663 3 HB2 LYS 14 HB2 LYS 14 -4.577 -8.439 4.561 4 HB3 LYS 14 HB3 LYS 14 -4.040 -7.478 5.932 5 HG2 LYS 14 HG2 LYS 14 -6.420 -8.169 6.870 6 HG3 LYS 14 HG3 LYS 14 -6.179 -9.522 5.763 7 HD2 LYS 14 HD2 LYS 14 -4.499 -10.404 6.998 8 HD3 LYS 14 HD3 LYS 14 -3.878 -8.822 7.475 9 HE2 LYS 14 HE2 LYS 14 -6.426 -9.997 8.565 10 HE3 LYS 14 HE3 LYS 14 -4.854 -10.222 9.331 11 HZ3 LYS 14 HZ1 LYS 14 -4.731 -8.028 9.931 12 HZ2 LYS 14 HZ2 LYS 14 -6.397 -8.285 10.062 13 HZ1 LYS 14 HZ3 LYS 14 -5.767 -7.501 8.702 No H/Q in entry = 13 In of MODEL 16 1 H LEU 15 H LEU 15 -5.710 -4.322 5.859 2 HA LEU 15 HA LEU 15 -4.446 -2.781 3.994 3 HB2 LEU 15 HB2 LEU 15 -5.317 -2.415 6.577 4 HB3 LEU 15 HB3 LEU 15 -3.592 -2.137 6.720 5 HG LEU 15 HG LEU 15 -4.942 -0.745 4.487 6 HD12 LEU 15 HD11 LEU 15 -5.378 1.057 6.449 7 HD11 LEU 15 HD12 LEU 15 -5.767 -0.441 7.293 8 HD13 LEU 15 HD13 LEU 15 -6.614 -0.022 5.805 9 HD21 LEU 15 HD21 LEU 15 -2.471 -0.660 5.540 10 HD23 LEU 15 HD22 LEU 15 -3.237 0.638 6.456 11 HD22 LEU 15 HD23 LEU 15 -3.217 0.695 4.694 No H/Q in entry = 11 In of MODEL 16 1 H LYS 16 H LYS 16 -2.560 -3.001 3.007 2 HA LYS 16 HA LYS 16 -0.557 -4.758 3.587 3 HB2 LYS 16 HB2 LYS 16 -0.711 -2.250 2.016 4 HB3 LYS 16 HB3 LYS 16 0.904 -2.826 2.404 5 HG2 LYS 16 HG2 LYS 16 0.250 -5.039 1.432 6 HG3 LYS 16 HG3 LYS 16 -1.242 -4.277 0.878 7 HD2 LYS 16 HD2 LYS 16 -0.147 -2.948 -0.660 8 HD3 LYS 16 HD3 LYS 16 1.385 -3.022 0.212 9 HE2 LYS 16 HE2 LYS 16 1.774 -4.367 -1.639 10 HE3 LYS 16 HE3 LYS 16 1.344 -5.531 -0.387 11 HZ2 LYS 16 HZ1 LYS 16 -0.100 -4.776 -2.793 12 HZ1 LYS 16 HZ2 LYS 16 -1.048 -5.031 -1.416 13 HZ3 LYS 16 HZ3 LYS 16 -0.040 -6.262 -1.987 No H/Q in entry = 13 In of MODEL 16 1 HA PRO 17 HA PRO 17 1.399 -3.227 7.265 2 HB2 PRO 17 HB2 PRO 17 3.821 -4.462 6.984 3 HB3 PRO 17 HB3 PRO 17 2.361 -5.287 7.540 4 HG2 PRO 17 HG2 PRO 17 3.590 -5.240 4.812 5 HG3 PRO 17 HG3 PRO 17 2.889 -6.605 5.701 6 HD2 PRO 17 HD2 PRO 17 1.538 -5.326 3.753 7 HD3 PRO 17 HD3 PRO 17 0.721 -5.994 5.180 No H/Q in entry = 7 In of MODEL 16 1 H ALA 18 H ALA 18 2.674 -1.534 7.843 2 HA ALA 18 HA ALA 18 3.560 0.284 5.912 3 HB3 ALA 18 HB1 ALA 18 3.925 0.028 8.860 4 HB2 ALA 18 HB2 ALA 18 3.121 1.292 7.929 5 HB1 ALA 18 HB3 ALA 18 4.883 1.216 7.976 No H/Q in entry = 5 In of MODEL 16 1 H GLY 19 H GLY 19 5.849 1.142 5.794 2 HA3 GLY 19 HA2 GLY 19 8.030 0.811 5.158 3 HA2 GLY 19 HA3 GLY 19 8.092 -0.399 6.430 No H/Q in entry = 3 In of MODEL 16 1 H THR 20 H THR 20 5.779 -0.810 3.898 2 HA THR 20 HA THR 20 7.534 -2.763 2.572 3 HB THR 20 HB THR 20 4.622 -3.164 3.287 4 HG1 THR 20 HG1 THR 20 6.138 -3.433 5.019 5 HG21 THR 20 HG21 THR 20 5.857 -4.278 1.145 6 HG23 THR 20 HG22 THR 20 4.521 -5.006 2.038 7 HG22 THR 20 HG23 THR 20 6.183 -5.469 2.405 No H/Q in entry = 7 In of MODEL 16 1 H THR 21 H THR 21 7.510 -2.712 0.393 2 HA THR 21 HA THR 21 6.435 -0.539 -0.981 3 HB THR 21 HB THR 21 6.775 -2.757 -2.776 4 HG1 THR 21 HG1 THR 21 8.927 -2.380 -0.974 5 HG21 THR 21 HG21 THR 21 8.026 -0.141 -2.259 6 HG23 THR 21 HG22 THR 21 7.438 -0.848 -3.764 7 HG22 THR 21 HG23 THR 21 9.003 -1.336 -3.113 No H/Q in entry = 7 In of MODEL 16 1 H CYS 22 H CYS 22 4.415 -0.071 -1.468 2 HA CYS 22 HA CYS 22 2.436 -2.222 -1.581 3 HB2 CYS 22 HB2 CYS 22 0.763 -0.486 -1.313 4 HB3 CYS 22 HB3 CYS 22 2.003 -0.307 -0.077 No H/Q in entry = 4 In of MODEL 16 1 H TRP 23 H TRP 23 3.869 0.315 -3.524 2 HA TRP 23 HA TRP 23 2.154 -0.458 -5.773 3 HB2 TRP 23 HB2 TRP 23 2.716 2.041 -4.865 4 HB3 TRP 23 HB3 TRP 23 3.948 1.858 -6.109 5 HD1 TRP 23 HD1 TRP 23 1.396 -0.111 -7.535 6 HE1 TRP 23 HE1 TRP 23 -0.157 1.216 -9.101 7 HE3 TRP 23 HE3 TRP 23 2.580 4.614 -6.020 8 HZ2 TRP 23 HZ2 TRP 23 -0.791 3.913 -9.621 9 HZ3 TRP 23 HZ3 TRP 23 1.461 6.518 -7.104 10 HH2 TRP 23 HH2 TRP 23 -0.188 6.172 -8.869 No H/Q in entry = 10 In of MODEL 16 1 H LYS 24 H LYS 24 5.468 0.781 -5.550 2 HA LYS 24 HA LYS 24 7.408 0.143 -6.549 3 HB2 LYS 24 HB2 LYS 24 6.767 -1.980 -5.257 4 HB3 LYS 24 HB3 LYS 24 6.246 -2.621 -6.809 5 HG2 LYS 24 HG2 LYS 24 8.575 -2.097 -7.653 6 HG3 LYS 24 HG3 LYS 24 9.015 -1.826 -5.965 7 HD2 LYS 24 HD2 LYS 24 8.404 -4.087 -5.394 8 HD3 LYS 24 HD3 LYS 24 7.789 -4.371 -7.024 9 HE2 LYS 24 HE2 LYS 24 9.859 -4.643 -7.902 10 HE3 LYS 24 HE3 LYS 24 10.588 -3.453 -6.825 11 HZ3 LYS 24 HZ1 LYS 24 10.612 -5.047 -5.061 12 HZ2 LYS 24 HZ2 LYS 24 11.339 -5.752 -6.415 13 HZ1 LYS 24 HZ3 LYS 24 9.759 -6.177 -5.986 No H/Q in entry = 13 In of MODEL 16 1 H THR 25 H THR 25 5.090 1.017 -8.167 2 HA THR 25 HA THR 25 4.858 -0.417 -10.554 3 HB THR 25 HB THR 25 4.654 2.573 -10.124 4 HG1 THR 25 HG1 THR 25 2.560 2.202 -9.666 5 HG23 THR 25 HG21 THR 25 4.780 2.128 -12.483 6 HG22 THR 25 HG22 THR 25 3.124 2.546 -12.042 7 HG21 THR 25 HG23 THR 25 3.560 0.863 -12.341 No H/Q in entry = 7 In of MODEL 16 1 H SER 26 H SER 26 5.695 0.242 -12.706 2 HA SER 26 HA SER 26 8.410 0.018 -12.933 3 HB2 SER 26 HB2 SER 26 8.181 0.841 -15.237 4 HB3 SER 26 HB3 SER 26 6.862 -0.255 -14.825 5 HG SER 26 HG SER 26 6.437 1.929 -15.893 No H/Q in entry = 5 In of MODEL 16 1 H VAL 27 H VAL 27 6.537 3.008 -12.838 2 HA VAL 27 HA VAL 27 9.048 4.499 -12.432 3 HB VAL 27 HB VAL 27 6.439 5.489 -13.594 4 HG11 VAL 27 HG11 VAL 27 9.023 6.971 -13.107 5 HG13 VAL 27 HG12 VAL 27 7.500 7.221 -12.252 6 HG12 VAL 27 HG13 VAL 27 7.621 7.606 -13.969 7 HG21 VAL 27 HG21 VAL 27 9.047 4.659 -14.769 8 HG23 VAL 27 HG22 VAL 27 8.144 5.966 -15.534 9 HG22 VAL 27 HG23 VAL 27 7.406 4.375 -15.348 No H/Q in entry = 9 In of MODEL 16 1 H SER 28 H SER 28 5.939 3.703 -11.153 2 HA SER 28 HA SER 28 6.228 5.735 -9.055 3 HB2 SER 28 HB2 SER 28 4.015 4.984 -10.565 4 HB3 SER 28 HB3 SER 28 3.738 4.229 -8.995 5 HG SER 28 HG SER 28 4.249 6.972 -9.515 No H/Q in entry = 5 In of MODEL 16 1 H SER 29 H SER 29 7.764 4.657 -7.787 2 HA SER 29 HA SER 29 6.894 2.120 -6.579 3 HB2 SER 29 HB2 SER 29 9.197 2.270 -7.632 4 HB3 SER 29 HB3 SER 29 9.626 3.404 -6.350 5 HG SER 29 HG SER 29 10.011 1.719 -5.175 No H/Q in entry = 5 In of MODEL 16 1 H HIS 30 H HIS 30 5.646 2.540 -4.857 2 HA HIS 30 HA HIS 30 6.661 4.455 -2.866 3 HB2 HIS 30 HB2 HIS 30 3.728 4.015 -3.430 4 HB3 HIS 30 HB3 HIS 30 4.467 5.299 -2.473 5 HD1 HIS 30 HD1 HIS 30 4.145 7.431 -3.722 6 HD2 HIS 30 HD2 HIS 30 5.102 4.275 -6.239 7 HE1 HIS 30 HE1 HIS 30 4.328 8.434 -6.027 8 HE2 HIS 30 HE2 HIS 30 4.999 6.520 -7.514 No H/Q in entry = 8 In of MODEL 16 1 H TYR 31 H TYR 31 6.356 3.937 -0.710 2 HA TYR 31 HA TYR 31 5.848 1.111 -0.199 3 HB2 TYR 31 HB2 TYR 31 7.241 3.308 1.270 4 HB3 TYR 31 HB3 TYR 31 6.623 1.939 2.188 5 HD1 TYR 31 HD1 TYR 31 8.329 0.499 2.755 6 HD2 TYR 31 HD2 TYR 31 8.348 2.263 -1.116 7 HE1 TYR 31 HE1 TYR 31 10.339 -0.796 2.182 8 HE2 TYR 31 HE2 TYR 31 10.358 0.972 -1.701 9 HH TYR 31 HH TYR 31 11.432 -1.646 0.037 No H/Q in entry = 9 In of MODEL 16 1 H CYS 32 H CYS 32 4.726 0.629 1.956 2 HA CYS 32 HA CYS 32 2.212 2.123 1.975 3 HB2 CYS 32 HB2 CYS 32 2.549 -0.520 1.797 4 HB3 CYS 32 HB3 CYS 32 2.548 -0.381 3.551 No H/Q in entry = 4 In of MODEL 16 1 H THR 33 H THR 33 1.238 2.789 3.923 2 HA THR 33 HA THR 33 3.165 3.256 6.096 3 HB THR 33 HB THR 33 2.050 5.265 6.610 4 HG1 THR 33 HG1 THR 33 -0.010 5.529 6.323 5 HG23 THR 33 HG21 THR 33 3.262 5.742 4.664 6 HG22 THR 33 HG22 THR 33 1.662 6.438 4.404 7 HG21 THR 33 HG23 THR 33 2.095 4.911 3.635 No H/Q in entry = 7 In of MODEL 16 1 H GLY 34 H GLY 34 1.112 0.993 5.462 2 HA3 GLY 34 HA2 GLY 34 -0.403 -0.307 6.617 3 HA2 GLY 34 HA3 GLY 34 0.633 0.068 7.985 No H/Q in entry = 3 In of MODEL 16 1 H ARG 35 H ARG 35 -1.251 2.473 6.257 2 HA ARG 35 HA ARG 35 -2.987 2.716 8.626 3 HB2 ARG 35 HB2 ARG 35 -1.162 4.558 7.925 4 HB3 ARG 35 HB3 ARG 35 -2.514 5.113 6.948 5 HG2 ARG 35 HG2 ARG 35 -2.953 4.523 9.835 6 HG3 ARG 35 HG3 ARG 35 -2.154 6.025 9.365 7 HD2 ARG 35 HD2 ARG 35 -4.026 6.771 8.162 8 HD3 ARG 35 HD3 ARG 35 -4.753 5.165 8.132 9 HE ARG 35 HE ARG 35 -4.507 5.998 10.798 10 HH11 ARG 35 HH11 ARG 35 -6.315 6.776 7.917 11 HH12 ARG 35 HH12 ARG 35 -7.692 7.361 8.788 12 HH21 ARG 35 HH21 ARG 35 -6.317 6.768 11.946 13 HH22 ARG 35 HH22 ARG 35 -7.694 7.357 11.075 No H/Q in entry = 13 In of MODEL 16 1 H SER 36 H SER 36 -2.770 2.891 5.125 2 HA SER 36 HA SER 36 -5.562 2.269 4.879 3 HB2 SER 36 HB2 SER 36 -6.366 4.226 3.886 4 HB3 SER 36 HB3 SER 36 -5.347 4.843 5.187 5 HG SER 36 HG SER 36 -3.723 5.229 3.681 No H/Q in entry = 5 In of MODEL 16 1 H CYS 37 H CYS 37 -6.202 2.282 2.468 2 HA CYS 37 HA CYS 37 -4.211 0.752 1.068 3 HB2 CYS 37 HB2 CYS 37 -7.057 1.524 0.487 4 HB3 CYS 37 HB3 CYS 37 -6.060 0.748 -0.738 No H/Q in entry = 4 In of MODEL 16 1 H GLU 38 H GLU 38 -4.832 4.032 1.302 2 HA GLU 38 HA GLU 38 -4.196 4.719 -1.432 3 HB2 GLU 38 HB2 GLU 38 -4.238 6.594 0.928 4 HB3 GLU 38 HB3 GLU 38 -4.466 6.987 -0.771 5 HG2 GLU 38 HG2 GLU 38 -6.638 6.977 -0.271 6 HG3 GLU 38 HG3 GLU 38 -6.489 5.222 -0.351 No H/Q in entry = 6 In of MODEL 16 1 H CYS 39 H CYS 39 -2.164 4.174 -2.014 2 HA CYS 39 HA CYS 39 0.083 4.237 -0.310 3 HB2 CYS 39 HB2 CYS 39 -0.179 4.176 -3.317 4 HB3 CYS 39 HB3 CYS 39 1.379 4.128 -2.499 No H/Q in entry = 4 In of MODEL 16 1 HA PRO 40 HA PRO 40 1.208 8.502 -0.287 2 HB2 PRO 40 HB2 PRO 40 3.906 8.318 -0.030 3 HB3 PRO 40 HB3 PRO 40 2.788 7.971 1.294 4 HG2 PRO 40 HG2 PRO 40 4.185 6.073 -0.553 5 HG3 PRO 40 HG3 PRO 40 3.948 5.957 1.201 6 HD2 PRO 40 HD2 PRO 40 2.416 4.595 -0.563 7 HD3 PRO 40 HD3 PRO 40 1.782 5.192 0.984 No H/Q in entry = 7 In of MODEL 16 1 H SER 41 H SER 41 2.911 10.023 -1.314 2 HA SER 41 HA SER 41 2.905 9.475 -4.185 3 HB2 SER 41 HB2 SER 41 3.812 12.031 -3.978 4 HB3 SER 41 HB3 SER 41 2.106 11.598 -4.073 5 HG SER 41 HG SER 41 2.964 13.012 -2.249 No H/Q in entry = 5 In of MODEL 16 1 H TYR 42 H TYR 42 5.086 9.933 -1.506 2 HA TYR 42 HA TYR 42 7.402 10.008 -3.283 3 HB2 TYR 42 HB2 TYR 42 8.706 10.499 -1.302 4 HB3 TYR 42 HB3 TYR 42 7.296 11.553 -1.338 5 HD1 TYR 42 HD1 TYR 42 9.059 8.977 0.483 6 HD2 TYR 42 HD2 TYR 42 5.370 11.075 0.182 7 HE1 TYR 42 HE1 TYR 42 8.459 8.234 2.748 8 HE2 TYR 42 HE2 TYR 42 4.759 10.338 2.446 9 HH TYR 42 HH TYR 42 5.308 8.572 4.020 No H/Q in entry = 9 In of MODEL 16 1 HA PRO 43 HA PRO 43 8.230 5.694 -2.830 2 HB2 PRO 43 HB2 PRO 43 10.885 5.635 -3.304 3 HB3 PRO 43 HB3 PRO 43 9.709 5.987 -4.576 4 HG2 PRO 43 HG2 PRO 43 11.385 7.882 -2.971 5 HG3 PRO 43 HG3 PRO 43 11.058 7.881 -4.715 6 HD2 PRO 43 HD2 PRO 43 9.748 9.500 -2.971 7 HD3 PRO 43 HD3 PRO 43 9.000 8.880 -4.456 No H/Q in entry = 7 In of MODEL 16 1 H GLY 44 H GLY 44 9.862 4.180 -1.708 2 HA3 GLY 44 HA2 GLY 44 9.786 4.712 1.073 3 HA2 GLY 44 HA3 GLY 44 10.610 3.363 0.305 No H/Q in entry = 3 In of MODEL 16 1 H ASN 45 H ASN 45 10.927 6.813 1.044 2 HA ASN 45 HA ASN 45 13.680 6.422 1.803 3 HB2 ASN 45 HB2 ASN 45 12.926 7.839 -0.721 4 HB3 ASN 45 HB3 ASN 45 14.287 8.444 0.219 5 HD21 ASN 45 HD21 ASN 45 15.740 6.522 0.998 6 HD22 ASN 45 HD22 ASN 45 16.207 5.431 -0.258 No H/Q in entry = 6 In of MODEL 16 1 H GLY 46 H GLY 46 11.365 8.981 0.884 2 HA3 GLY 46 HA2 GLY 46 10.363 10.422 2.514 3 HA2 GLY 46 HA3 GLY 46 11.756 10.157 3.552 No H/Q in entry = 3 In of MODEL 17 1 H1 ALA 1 H1 ALA 1 -16.640 0.485 3.192 2 H2 ALA 1 H3 ALA 1 -16.688 1.210 1.640 3 H3 ALA 1 H2 ALA 1 -17.270 2.070 3.006 4 HA ALA 1 HA ALA 1 -19.129 0.827 3.193 5 HB2 ALA 1 HB1 ALA 1 -18.513 0.988 0.246 6 HB3 ALA 1 HB2 ALA 1 -19.243 2.250 1.239 7 HB1 ALA 1 HB3 ALA 1 -20.116 0.747 0.940 No H/Q in entry = 7 In of MODEL 17 1 H MET 2 H MET 2 -16.700 -0.837 1.272 2 HA MET 2 HA MET 2 -18.163 -3.361 1.633 3 HB2 MET 2 HB2 MET 2 -15.812 -2.857 -0.193 4 HB3 MET 2 HB3 MET 2 -16.878 -4.255 -0.188 5 HG2 MET 2 HG2 MET 2 -17.660 -3.059 -1.984 6 HG3 MET 2 HG3 MET 2 -18.737 -2.525 -0.695 7 HE3 MET 2 HE1 MET 2 -14.907 -0.819 -1.821 8 HE2 MET 2 HE2 MET 2 -15.844 -0.365 -3.245 9 HE1 MET 2 HE3 MET 2 -15.762 -2.054 -2.745 No H/Q in entry = 9 In of MODEL 17 1 H ASP 3 H ASP 3 -17.248 -5.085 2.671 2 HA ASP 3 HA ASP 3 -15.346 -4.596 4.668 3 HB2 ASP 3 HB2 ASP 3 -15.298 -7.115 4.885 4 HB3 ASP 3 HB3 ASP 3 -16.897 -6.382 4.985 No H/Q in entry = 4 In of MODEL 17 1 H CYS 4 H CYS 4 -13.369 -6.167 4.885 2 HA CYS 4 HA CYS 4 -11.238 -6.637 4.242 3 HB2 CYS 4 HB2 CYS 4 -12.701 -7.077 1.646 4 HB3 CYS 4 HB3 CYS 4 -10.963 -7.319 1.783 No H/Q in entry = 4 In of MODEL 17 1 H THR 5 H THR 5 -9.562 -6.017 2.350 2 HA THR 5 HA THR 5 -9.933 -3.166 1.724 3 HB THR 5 HB THR 5 -7.170 -3.961 2.337 4 HG1 THR 5 HG1 THR 5 -7.563 -3.883 4.607 5 HG21 THR 5 HG21 THR 5 -8.114 -1.608 1.969 6 HG23 THR 5 HG22 THR 5 -6.987 -1.863 3.302 7 HG22 THR 5 HG23 THR 5 -8.718 -1.750 3.620 No H/Q in entry = 7 In of MODEL 17 1 H THR 6 H THR 6 -9.937 -3.005 -0.417 2 HA THR 6 HA THR 6 -8.092 -4.710 -1.958 3 HB THR 6 HB THR 6 -9.815 -3.927 -3.848 4 HG1 THR 6 HG1 THR 6 -11.861 -3.728 -3.039 5 HG21 THR 6 HG21 THR 6 -9.410 -6.288 -2.428 6 HG23 THR 6 HG22 THR 6 -10.291 -6.081 -3.942 7 HG22 THR 6 HG23 THR 6 -11.152 -6.014 -2.404 No H/Q in entry = 7 In of MODEL 17 1 H GLY 7 H GLY 7 -6.555 -3.754 -3.139 2 HA3 GLY 7 HA2 GLY 7 -6.597 -1.516 -4.653 3 HA2 GLY 7 HA3 GLY 7 -6.319 -0.873 -3.042 No H/Q in entry = 3 In of MODEL 17 1 HA PRO 8 HA PRO 8 -2.165 -1.873 -4.711 2 HB2 PRO 8 HB2 PRO 8 -0.959 0.430 -4.068 3 HB3 PRO 8 HB3 PRO 8 -2.004 0.299 -5.488 4 HG2 PRO 8 HG2 PRO 8 -2.603 1.454 -2.796 5 HG3 PRO 8 HG3 PRO 8 -3.059 2.054 -4.399 6 HD2 PRO 8 HD2 PRO 8 -4.722 0.615 -2.734 7 HD3 PRO 8 HD3 PRO 8 -4.907 0.719 -4.496 No H/Q in entry = 7 In of MODEL 17 1 H CYS 9 H CYS 9 -2.745 -0.132 -1.638 2 HA CYS 9 HA CYS 9 -0.499 -1.546 -0.423 3 HB2 CYS 9 HB2 CYS 9 -0.700 0.879 -0.054 4 HB3 CYS 9 HB3 CYS 9 -2.267 0.635 0.700 No H/Q in entry = 4 In of MODEL 17 1 H CYS 10 H CYS 10 -2.414 -3.343 -1.007 2 HA CYS 10 HA CYS 10 -2.941 -4.563 1.455 3 HB2 CYS 10 HB2 CYS 10 -5.371 -4.391 1.599 4 HB3 CYS 10 HB3 CYS 10 -4.636 -2.795 1.699 No H/Q in entry = 4 In of MODEL 17 1 H ARG 11 H ARG 11 -3.439 -6.680 1.187 2 HA ARG 11 HA ARG 11 -4.439 -7.580 -1.412 3 HB2 ARG 11 HB2 ARG 11 -1.781 -7.652 -0.970 4 HB3 ARG 11 HB3 ARG 11 -2.237 -9.194 -0.259 5 HG2 ARG 11 HG2 ARG 11 -1.936 -9.941 -2.353 6 HG3 ARG 11 HG3 ARG 11 -3.579 -9.340 -2.585 7 HD2 ARG 11 HD2 ARG 11 -2.567 -8.306 -4.343 8 HD3 ARG 11 HD3 ARG 11 -2.280 -7.088 -3.101 9 HE ARG 11 HE ARG 11 -0.056 -7.456 -3.381 10 HH11 ARG 11 HH11 ARG 11 -1.752 -10.347 -4.353 11 HH12 ARG 11 HH12 ARG 11 -0.314 -11.174 -4.848 12 HH21 ARG 11 HH21 ARG 11 1.836 -8.543 -4.033 13 HH22 ARG 11 HH22 ARG 11 1.723 -10.151 -4.666 No H/Q in entry = 13 In of MODEL 17 1 H GLN 12 H GLN 12 -5.051 -9.916 -1.361 2 HA GLN 12 HA GLN 12 -6.179 -11.670 -0.457 3 HB2 GLN 12 HB2 GLN 12 -4.133 -11.154 1.371 4 HB3 GLN 12 HB3 GLN 12 -5.586 -11.273 2.353 5 HG2 GLN 12 HG2 GLN 12 -6.018 -13.437 0.988 6 HG3 GLN 12 HG3 GLN 12 -4.295 -13.336 0.629 7 HE21 GLN 12 HE21 GLN 12 -6.200 -15.033 2.406 8 HE22 GLN 12 HE22 GLN 12 -5.316 -15.167 3.885 No H/Q in entry = 8 In of MODEL 17 1 H CYS 13 H CYS 13 -6.292 -9.419 2.281 2 HA CYS 13 HA CYS 13 -8.818 -8.347 1.792 3 HB2 CYS 13 HB2 CYS 13 -8.868 -11.055 2.823 4 HB3 CYS 13 HB3 CYS 13 -9.655 -9.943 3.938 No H/Q in entry = 4 In of MODEL 17 1 H LYS 14 H LYS 14 -6.265 -7.585 2.872 2 HA LYS 14 HA LYS 14 -7.167 -6.073 5.112 3 HB2 LYS 14 HB2 LYS 14 -5.629 -6.946 6.788 4 HB3 LYS 14 HB3 LYS 14 -6.728 -8.208 6.250 5 HG2 LYS 14 HG2 LYS 14 -5.045 -9.262 4.970 6 HG3 LYS 14 HG3 LYS 14 -3.961 -7.879 5.129 7 HD2 LYS 14 HD2 LYS 14 -4.884 -9.160 7.635 8 HD3 LYS 14 HD3 LYS 14 -3.746 -10.072 6.643 9 HE2 LYS 14 HE2 LYS 14 -2.535 -8.754 8.267 10 HE3 LYS 14 HE3 LYS 14 -2.228 -8.132 6.646 11 HZ1 LYS 14 HZ1 LYS 14 -4.263 -6.982 8.471 12 HZ3 LYS 14 HZ2 LYS 14 -3.686 -6.322 7.024 13 HZ2 LYS 14 HZ3 LYS 14 -2.672 -6.411 8.376 No H/Q in entry = 13 In of MODEL 17 1 H LEU 15 H LEU 15 -5.856 -4.319 5.519 2 HA LEU 15 HA LEU 15 -4.280 -3.313 3.524 3 HB2 LEU 15 HB2 LEU 15 -3.769 -1.553 4.918 4 HB3 LEU 15 HB3 LEU 15 -5.236 -2.179 5.636 5 HG LEU 15 HG LEU 15 -3.831 -1.674 7.442 6 HD12 LEU 15 HD11 LEU 15 -2.943 -4.422 7.548 7 HD11 LEU 15 HD12 LEU 15 -4.615 -4.291 7.009 8 HD13 LEU 15 HD13 LEU 15 -4.126 -3.574 8.540 9 HD23 LEU 15 HD21 LEU 15 -1.522 -3.301 6.572 10 HD22 LEU 15 HD22 LEU 15 -1.576 -1.807 7.506 11 HD21 LEU 15 HD23 LEU 15 -1.774 -1.759 5.755 No H/Q in entry = 11 In of MODEL 17 1 H LYS 16 H LYS 16 -2.173 -3.362 2.929 2 HA LYS 16 HA LYS 16 -0.629 -5.606 3.713 3 HB2 LYS 16 HB2 LYS 16 -0.450 -3.461 1.745 4 HB3 LYS 16 HB3 LYS 16 1.121 -3.897 2.403 5 HG2 LYS 16 HG2 LYS 16 0.309 -6.337 1.907 6 HG3 LYS 16 HG3 LYS 16 -0.771 -5.518 0.777 7 HD2 LYS 16 HD2 LYS 16 2.100 -4.753 0.755 8 HD3 LYS 16 HD3 LYS 16 1.661 -6.322 0.075 9 HE2 LYS 16 HE2 LYS 16 0.092 -3.919 -0.724 10 HE3 LYS 16 HE3 LYS 16 1.698 -4.150 -1.413 11 HZ3 LYS 16 HZ1 LYS 16 1.021 -5.903 -2.629 12 HZ2 LYS 16 HZ2 LYS 16 -0.503 -5.188 -2.465 13 HZ1 LYS 16 HZ3 LYS 16 -0.057 -6.467 -1.452 No H/Q in entry = 13 In of MODEL 17 1 HA PRO 17 HA PRO 17 1.528 -4.128 7.272 2 HB2 PRO 17 HB2 PRO 17 3.967 -5.352 6.834 3 HB3 PRO 17 HB3 PRO 17 2.562 -6.136 7.563 4 HG2 PRO 17 HG2 PRO 17 3.549 -6.249 4.745 5 HG3 PRO 17 HG3 PRO 17 2.874 -7.544 5.750 6 HD2 PRO 17 HD2 PRO 17 1.414 -6.340 3.850 7 HD3 PRO 17 HD3 PRO 17 0.689 -6.857 5.387 No H/Q in entry = 7 In of MODEL 17 1 H ALA 18 H ALA 18 2.894 -2.496 7.860 2 HA ALA 18 HA ALA 18 3.676 -0.611 5.942 3 HB3 ALA 18 HB1 ALA 18 4.054 0.696 7.715 4 HB1 ALA 18 HB2 ALA 18 5.187 -0.452 8.429 5 HB2 ALA 18 HB3 ALA 18 3.453 -0.650 8.683 No H/Q in entry = 5 In of MODEL 17 1 H GLY 19 H GLY 19 5.998 0.246 5.806 2 HA3 GLY 19 HA2 GLY 19 8.150 -0.080 5.074 3 HA2 GLY 19 HA3 GLY 19 8.217 -1.420 6.209 No H/Q in entry = 3 In of MODEL 17 1 H THR 20 H THR 20 5.765 -1.555 3.810 2 HA THR 20 HA THR 20 7.398 -3.379 2.179 3 HB THR 20 HB THR 20 4.523 -3.768 3.038 4 HG1 THR 20 HG1 THR 20 5.774 -4.447 4.677 5 HG23 THR 20 HG21 THR 20 4.241 -5.422 1.576 6 HG22 THR 20 HG22 THR 20 5.891 -6.011 1.777 7 HG21 THR 20 HG23 THR 20 5.563 -4.663 0.688 No H/Q in entry = 7 In of MODEL 17 1 H THR 21 H THR 21 7.384 -2.923 0.065 2 HA THR 21 HA THR 21 6.341 -0.641 -1.031 3 HB THR 21 HB THR 21 6.333 -2.623 -3.085 4 HG1 THR 21 HG1 THR 21 8.216 -3.681 -2.706 5 HG23 THR 21 HG21 THR 21 7.108 -0.494 -3.620 6 HG22 THR 21 HG22 THR 21 8.549 -1.511 -3.629 7 HG21 THR 21 HG23 THR 21 8.220 -0.458 -2.253 No H/Q in entry = 7 In of MODEL 17 1 H CYS 22 H CYS 22 4.381 0.065 -1.467 2 HA CYS 22 HA CYS 22 2.174 -1.843 -1.480 3 HB2 CYS 22 HB2 CYS 22 0.758 -0.083 -0.871 4 HB3 CYS 22 HB3 CYS 22 2.250 0.272 -0.012 No H/Q in entry = 4 In of MODEL 17 1 H TRP 23 H TRP 23 3.845 0.393 -3.559 2 HA TRP 23 HA TRP 23 1.987 -0.326 -5.723 3 HB2 TRP 23 HB2 TRP 23 2.334 2.200 -4.791 4 HB3 TRP 23 HB3 TRP 23 3.549 2.151 -6.065 5 HD1 TRP 23 HD1 TRP 23 1.167 -0.028 -7.483 6 HE1 TRP 23 HE1 TRP 23 -0.544 1.175 -8.982 7 HE3 TRP 23 HE3 TRP 23 1.920 4.765 -5.884 8 HZ2 TRP 23 HZ2 TRP 23 -1.454 3.803 -9.424 9 HZ3 TRP 23 HZ3 TRP 23 0.589 6.569 -6.899 10 HH2 TRP 23 HH2 TRP 23 -1.061 6.095 -8.635 No H/Q in entry = 10 In of MODEL 17 1 H LYS 24 H LYS 24 5.183 1.203 -5.554 2 HA LYS 24 HA LYS 24 7.104 0.831 -6.723 3 HB2 LYS 24 HB2 LYS 24 6.601 -1.393 -5.314 4 HB3 LYS 24 HB3 LYS 24 6.554 -2.078 -6.932 5 HG2 LYS 24 HG2 LYS 24 8.849 -0.338 -6.194 6 HG3 LYS 24 HG3 LYS 24 8.784 -1.979 -5.548 7 HD2 LYS 24 HD2 LYS 24 9.748 -2.601 -7.468 8 HD3 LYS 24 HD3 LYS 24 8.164 -2.344 -8.202 9 HE2 LYS 24 HE2 LYS 24 8.825 -0.477 -9.271 10 HE3 LYS 24 HE3 LYS 24 9.791 0.082 -7.906 11 HZ2 LYS 24 HZ1 LYS 24 11.079 -0.494 -9.943 12 HZ1 LYS 24 HZ2 LYS 24 10.639 -2.111 -9.714 13 HZ3 LYS 24 HZ3 LYS 24 11.575 -1.317 -8.550 No H/Q in entry = 13 In of MODEL 17 1 H THR 25 H THR 25 4.776 1.435 -8.267 2 HA THR 25 HA THR 25 4.365 -0.195 -10.481 3 HB THR 25 HB THR 25 2.854 1.593 -10.136 4 HG1 THR 25 HG1 THR 25 4.337 2.561 -12.328 5 HG22 THR 25 HG21 THR 25 3.871 3.995 -10.663 6 HG21 THR 25 HG22 THR 25 5.273 3.252 -9.896 7 HG23 THR 25 HG23 THR 25 3.740 3.339 -9.031 No H/Q in entry = 7 In of MODEL 17 1 H SER 26 H SER 26 4.928 0.635 -12.790 2 HA SER 26 HA SER 26 7.565 0.056 -13.309 3 HB2 SER 26 HB2 SER 26 7.062 1.334 -15.542 4 HB3 SER 26 HB3 SER 26 6.191 -0.151 -15.160 5 HG SER 26 HG SER 26 5.291 2.475 -15.244 No H/Q in entry = 5 In of MODEL 17 1 H VAL 27 H VAL 27 6.116 3.256 -12.880 2 HA VAL 27 HA VAL 27 8.808 4.420 -13.091 3 HB VAL 27 HB VAL 27 7.180 5.347 -14.670 4 HG11 VAL 27 HG11 VAL 27 5.190 4.988 -13.197 5 HG13 VAL 27 HG12 VAL 27 5.254 6.568 -13.977 6 HG12 VAL 27 HG13 VAL 27 5.692 6.406 -12.276 7 HG21 VAL 27 HG21 VAL 27 9.027 6.728 -13.727 8 HG23 VAL 27 HG22 VAL 27 7.883 7.368 -12.547 9 HG22 VAL 27 HG23 VAL 27 7.635 7.665 -14.268 No H/Q in entry = 9 In of MODEL 17 1 H SER 28 H SER 28 5.838 4.665 -11.162 2 HA SER 28 HA SER 28 7.202 6.187 -9.117 3 HB2 SER 28 HB2 SER 28 4.576 6.040 -9.926 4 HB3 SER 28 HB3 SER 28 4.561 5.111 -8.427 5 HG SER 28 HG SER 28 4.827 7.796 -8.808 No H/Q in entry = 5 In of MODEL 17 1 H SER 29 H SER 29 6.419 5.356 -6.755 2 HA SER 29 HA SER 29 6.421 2.604 -6.233 3 HB2 SER 29 HB2 SER 29 8.789 2.517 -5.229 4 HB3 SER 29 HB3 SER 29 8.653 2.414 -6.985 5 HG SER 29 HG SER 29 9.623 4.281 -7.172 No H/Q in entry = 5 In of MODEL 17 1 H HIS 30 H HIS 30 5.160 2.759 -4.503 2 HA HIS 30 HA HIS 30 5.995 4.556 -2.325 3 HB2 HIS 30 HB2 HIS 30 3.142 3.823 -2.997 4 HB3 HIS 30 HB3 HIS 30 3.689 5.013 -1.818 5 HD1 HIS 30 HD1 HIS 30 3.161 7.262 -2.692 6 HD2 HIS 30 HD2 HIS 30 4.492 4.713 -5.691 7 HE1 HIS 30 HE1 HIS 30 3.238 8.664 -4.779 8 HE2 HIS 30 HE2 HIS 30 4.132 7.124 -6.561 No H/Q in entry = 8 In of MODEL 17 1 H TYR 31 H TYR 31 5.928 3.764 -0.261 2 HA TYR 31 HA TYR 31 5.607 0.868 -0.030 3 HB2 TYR 31 HB2 TYR 31 7.095 2.953 1.496 4 HB3 TYR 31 HB3 TYR 31 6.582 1.508 2.360 5 HD1 TYR 31 HD1 TYR 31 8.392 2.551 -0.731 6 HD2 TYR 31 HD2 TYR 31 7.929 -0.382 2.316 7 HE1 TYR 31 HE1 TYR 31 10.349 1.345 -1.603 8 HE2 TYR 31 HE2 TYR 31 9.885 -1.596 1.453 9 HH TYR 31 HH TYR 31 11.039 -1.576 -1.203 No H/Q in entry = 9 In of MODEL 17 1 H CYS 32 H CYS 32 4.550 -0.025 1.888 2 HA CYS 32 HA CYS 32 2.018 1.275 2.345 3 HB2 CYS 32 HB2 CYS 32 3.186 -1.402 2.852 4 HB3 CYS 32 HB3 CYS 32 1.928 -0.882 3.968 No H/Q in entry = 4 In of MODEL 17 1 H THR 33 H THR 33 1.224 2.039 4.287 2 HA THR 33 HA THR 33 3.273 2.698 6.276 3 HB THR 33 HB THR 33 1.834 4.484 6.990 4 HG1 THR 33 HG1 THR 33 -0.096 3.328 5.267 5 HG21 THR 33 HG21 THR 33 3.033 4.629 4.672 6 HG23 THR 33 HG22 THR 33 1.908 5.884 5.191 7 HG22 THR 33 HG23 THR 33 1.380 4.640 4.058 No H/Q in entry = 7 In of MODEL 17 1 H GLY 34 H GLY 34 1.525 0.147 5.910 2 HA3 GLY 34 HA2 GLY 34 0.376 -1.336 7.247 3 HA2 GLY 34 HA3 GLY 34 1.476 -0.756 8.488 No H/Q in entry = 3 In of MODEL 17 1 H ARG 35 H ARG 35 -1.354 0.635 6.808 2 HA ARG 35 HA ARG 35 -2.828 0.735 9.293 3 HB2 ARG 35 HB2 ARG 35 -1.339 2.789 9.239 4 HB3 ARG 35 HB3 ARG 35 -2.281 3.327 7.855 5 HG2 ARG 35 HG2 ARG 35 -3.805 2.559 10.265 6 HG3 ARG 35 HG3 ARG 35 -2.835 4.030 10.371 7 HD2 ARG 35 HD2 ARG 35 -4.663 3.546 8.045 8 HD3 ARG 35 HD3 ARG 35 -5.278 4.207 9.560 9 HE ARG 35 HE ARG 35 -3.680 5.564 7.600 10 HH11 ARG 35 HH11 ARG 35 -4.577 5.465 10.971 11 HH12 ARG 35 HH12 ARG 35 -4.211 7.135 11.247 12 HH21 ARG 35 HH21 ARG 35 -3.198 7.761 7.961 13 HH22 ARG 35 HH22 ARG 35 -3.428 8.439 9.538 No H/Q in entry = 13 In of MODEL 17 1 H SER 36 H SER 36 -2.718 1.963 5.968 2 HA SER 36 HA SER 36 -5.432 0.936 5.563 3 HB2 SER 36 HB2 SER 36 -5.635 3.171 4.091 4 HB3 SER 36 HB3 SER 36 -6.129 3.103 5.782 5 HG SER 36 HG SER 36 -3.724 4.121 4.697 No H/Q in entry = 5 In of MODEL 17 1 H CYS 37 H CYS 37 -6.010 1.175 3.128 2 HA CYS 37 HA CYS 37 -3.800 -0.019 1.661 3 HB2 CYS 37 HB2 CYS 37 -6.059 -1.089 1.694 4 HB3 CYS 37 HB3 CYS 37 -6.677 0.292 0.794 No H/Q in entry = 4 In of MODEL 17 1 H GLU 38 H GLU 38 -4.556 3.027 2.201 2 HA GLU 38 HA GLU 38 -4.548 4.008 -0.534 3 HB2 GLU 38 HB2 GLU 38 -4.326 5.665 1.974 4 HB3 GLU 38 HB3 GLU 38 -4.883 6.175 0.387 5 HG2 GLU 38 HG2 GLU 38 -6.880 4.840 0.616 6 HG3 GLU 38 HG3 GLU 38 -6.310 4.205 2.158 No H/Q in entry = 6 In of MODEL 17 1 H CYS 39 H CYS 39 -2.717 4.241 -1.628 2 HA CYS 39 HA CYS 39 -0.170 4.268 -0.257 3 HB2 CYS 39 HB2 CYS 39 -0.955 4.225 -3.167 4 HB3 CYS 39 HB3 CYS 39 0.719 4.387 -2.650 No H/Q in entry = 4 In of MODEL 17 1 HA PRO 40 HA PRO 40 0.153 8.710 -0.004 2 HB2 PRO 40 HB2 PRO 40 3.064 8.139 -0.189 3 HB3 PRO 40 HB3 PRO 40 2.174 9.067 1.024 4 HG2 PRO 40 HG2 PRO 40 3.101 6.632 1.581 5 HG3 PRO 40 HG3 PRO 40 1.526 7.172 2.191 6 HD2 PRO 40 HD2 PRO 40 2.153 5.321 -0.069 7 HD3 PRO 40 HD3 PRO 40 0.833 5.250 1.116 No H/Q in entry = 7 In of MODEL 17 1 H SER 41 H SER 41 1.632 10.419 -1.141 2 HA SER 41 HA SER 41 1.657 9.748 -4.009 3 HB2 SER 41 HB2 SER 41 1.683 12.595 -3.152 4 HB3 SER 41 HB3 SER 41 0.844 11.831 -4.502 5 HG SER 41 HG SER 41 -0.077 12.416 -2.041 No H/Q in entry = 5 In of MODEL 17 1 H TYR 42 H TYR 42 3.843 9.109 -2.322 2 HA TYR 42 HA TYR 42 5.960 10.282 -3.807 3 HB2 TYR 42 HB2 TYR 42 7.127 11.446 -2.034 4 HB3 TYR 42 HB3 TYR 42 5.512 12.125 -2.199 5 HD1 TYR 42 HD1 TYR 42 7.705 10.064 -0.088 6 HD2 TYR 42 HD2 TYR 42 3.892 11.918 -0.431 7 HE1 TYR 42 HE1 TYR 42 7.310 9.681 2.308 8 HE2 TYR 42 HE2 TYR 42 3.486 11.541 1.965 9 HH TYR 42 HH TYR 42 5.041 9.435 3.784 No H/Q in entry = 9 In of MODEL 17 1 HA PRO 43 HA PRO 43 7.743 6.435 -2.565 2 HB2 PRO 43 HB2 PRO 43 10.339 6.870 -3.174 3 HB3 PRO 43 HB3 PRO 43 9.097 6.664 -4.416 4 HG2 PRO 43 HG2 PRO 43 10.314 9.186 -3.354 5 HG3 PRO 43 HG3 PRO 43 9.960 8.736 -5.032 6 HD2 PRO 43 HD2 PRO 43 8.349 10.363 -3.570 7 HD3 PRO 43 HD3 PRO 43 7.735 9.290 -4.844 No H/Q in entry = 7 In of MODEL 17 1 H GLY 44 H GLY 44 8.935 5.457 -0.915 2 HA3 GLY 44 HA2 GLY 44 9.152 6.880 1.500 3 HA2 GLY 44 HA3 GLY 44 9.813 5.280 1.198 No H/Q in entry = 3 In of MODEL 17 1 H ASN 45 H ASN 45 11.417 6.342 2.762 2 HA ASN 45 HA ASN 45 13.521 7.113 3.149 3 HB2 ASN 45 HB2 ASN 45 13.628 6.339 0.261 4 HB3 ASN 45 HB3 ASN 45 14.998 7.192 0.967 5 HD21 ASN 45 HD21 ASN 45 14.841 4.481 -0.060 6 HD22 ASN 45 HD22 ASN 45 15.295 3.443 1.244 No H/Q in entry = 6 In of MODEL 17 1 H GLY 46 H GLY 46 12.398 9.171 3.631 2 HA3 GLY 46 HA2 GLY 46 13.716 11.335 2.297 3 HA2 GLY 46 HA3 GLY 46 11.999 11.284 1.924 No H/Q in entry = 3 In of MODEL 18 1 H1 ALA 1 H1 ALA 1 -18.110 -8.220 10.644 2 H2 ALA 1 H3 ALA 1 -18.732 -7.143 11.823 3 H3 ALA 1 H2 ALA 1 -19.806 -8.047 10.836 4 HA ALA 1 HA ALA 1 -19.422 -6.813 9.011 5 HB1 ALA 1 HB1 ALA 1 -19.419 -5.174 11.498 6 HB2 ALA 1 HB2 ALA 1 -20.670 -5.358 10.269 7 HB3 ALA 1 HB3 ALA 1 -19.249 -4.366 9.940 No H/Q in entry = 7 In of MODEL 18 1 H MET 2 H MET 2 -17.816 -6.702 7.600 2 HA MET 2 HA MET 2 -15.395 -5.232 8.301 3 HB2 MET 2 HB2 MET 2 -15.240 -7.865 8.583 4 HB3 MET 2 HB3 MET 2 -15.013 -7.804 6.840 5 HG2 MET 2 HG2 MET 2 -13.051 -6.512 7.042 6 HG3 MET 2 HG3 MET 2 -13.363 -6.173 8.743 7 HE3 MET 2 HE1 MET 2 -12.511 -9.279 10.621 8 HE2 MET 2 HE2 MET 2 -14.056 -9.484 9.794 9 HE1 MET 2 HE3 MET 2 -13.616 -7.913 10.464 No H/Q in entry = 9 In of MODEL 18 1 H ASP 3 H ASP 3 -14.379 -4.252 6.566 2 HA ASP 3 HA ASP 3 -15.599 -4.645 3.920 3 HB2 ASP 3 HB2 ASP 3 -15.399 -2.141 3.596 4 HB3 ASP 3 HB3 ASP 3 -16.648 -2.662 4.724 No H/Q in entry = 4 In of MODEL 18 1 H CYS 4 H CYS 4 -14.243 -4.346 2.158 2 HA CYS 4 HA CYS 4 -11.382 -4.243 2.823 3 HB2 CYS 4 HB2 CYS 4 -12.629 -5.261 0.267 4 HB3 CYS 4 HB3 CYS 4 -10.969 -5.479 0.807 No H/Q in entry = 4 In of MODEL 18 1 H THR 5 H THR 5 -9.954 -3.001 1.560 2 HA THR 5 HA THR 5 -11.254 -0.807 0.083 3 HB THR 5 HB THR 5 -8.659 -0.776 1.637 4 HG1 THR 5 HG1 THR 5 -10.358 -0.703 3.047 5 HG23 THR 5 HG21 THR 5 -8.465 1.523 1.206 6 HG22 THR 5 HG22 THR 5 -10.067 1.601 0.471 7 HG21 THR 5 HG23 THR 5 -8.755 0.764 -0.359 No H/Q in entry = 7 In of MODEL 18 1 H THR 6 H THR 6 -11.122 -2.306 -1.771 2 HA THR 6 HA THR 6 -8.916 -3.424 -2.904 3 HB THR 6 HB THR 6 -10.087 -2.575 -5.149 4 HG1 THR 6 HG1 THR 6 -12.151 -1.963 -4.837 5 HG22 THR 6 HG21 THR 6 -11.997 -4.344 -4.008 6 HG21 THR 6 HG22 THR 6 -10.381 -4.834 -3.497 7 HG23 THR 6 HG23 THR 6 -10.753 -4.676 -5.214 No H/Q in entry = 7 In of MODEL 18 1 H GLY 7 H GLY 7 -6.954 -2.592 -3.139 2 HA3 GLY 7 HA2 GLY 7 -6.594 -0.230 -4.775 3 HA2 GLY 7 HA3 GLY 7 -6.069 -0.049 -3.108 No H/Q in entry = 3 In of MODEL 18 1 HA PRO 8 HA PRO 8 -2.571 -1.831 -5.647 2 HB2 PRO 8 HB2 PRO 8 -0.968 0.294 -4.442 3 HB3 PRO 8 HB3 PRO 8 -1.219 -0.081 -6.147 4 HG2 PRO 8 HG2 PRO 8 -2.245 2.132 -4.968 5 HG3 PRO 8 HG3 PRO 8 -3.038 1.307 -6.322 6 HD2 PRO 8 HD2 PRO 8 -3.663 1.186 -3.397 7 HD3 PRO 8 HD3 PRO 8 -4.770 1.245 -4.785 No H/Q in entry = 7 In of MODEL 18 1 H CYS 9 H CYS 9 -2.673 -0.553 -2.350 2 HA CYS 9 HA CYS 9 -0.545 -2.286 -1.448 3 HB2 CYS 9 HB2 CYS 9 -0.947 -0.003 -0.497 4 HB3 CYS 9 HB3 CYS 9 -2.440 -0.610 0.209 No H/Q in entry = 4 In of MODEL 18 1 H CYS 10 H CYS 10 -4.031 -2.269 -1.479 2 HA CYS 10 HA CYS 10 -4.499 -4.252 0.462 3 HB2 CYS 10 HB2 CYS 10 -6.033 -2.728 -1.374 4 HB3 CYS 10 HB3 CYS 10 -6.446 -4.417 -1.637 No H/Q in entry = 4 In of MODEL 18 1 H ARG 11 H ARG 11 -3.408 -6.137 0.361 2 HA ARG 11 HA ARG 11 -2.715 -7.433 -2.069 3 HB2 ARG 11 HB2 ARG 11 -1.382 -7.733 -0.054 4 HB3 ARG 11 HB3 ARG 11 -2.747 -8.478 0.764 5 HG2 ARG 11 HG2 ARG 11 -2.494 -10.459 -0.318 6 HG3 ARG 11 HG3 ARG 11 -1.838 -9.708 -1.774 7 HD2 ARG 11 HD2 ARG 11 -0.202 -9.494 0.679 8 HD3 ARG 11 HD3 ARG 11 -0.348 -11.102 -0.031 9 HE ARG 11 HE ARG 11 0.289 -9.228 -2.038 10 HH11 ARG 11 HH11 ARG 11 1.717 -10.854 0.699 11 HH12 ARG 11 HH12 ARG 11 3.325 -10.784 0.061 12 HH21 ARG 11 HH21 ARG 11 2.404 -9.135 -2.879 13 HH22 ARG 11 HH22 ARG 11 3.715 -9.807 -1.970 No H/Q in entry = 13 In of MODEL 18 1 H GLN 12 H GLN 12 -5.621 -7.267 -0.389 2 HA GLN 12 HA GLN 12 -7.080 -8.806 -2.151 3 HB2 GLN 12 HB2 GLN 12 -5.584 -10.483 -0.483 4 HB3 GLN 12 HB3 GLN 12 -7.209 -10.521 0.186 5 HG2 GLN 12 HG2 GLN 12 -6.785 -12.302 -1.461 6 HG3 GLN 12 HG3 GLN 12 -8.119 -11.241 -1.911 7 HE21 GLN 12 HE21 GLN 12 -4.878 -12.243 -2.637 8 HE22 GLN 12 HE22 GLN 12 -4.774 -11.493 -4.190 No H/Q in entry = 8 In of MODEL 18 1 H CYS 13 H CYS 13 -6.677 -7.530 1.058 2 HA CYS 13 HA CYS 13 -9.165 -6.248 1.073 3 HB2 CYS 13 HB2 CYS 13 -10.080 -8.508 1.336 4 HB3 CYS 13 HB3 CYS 13 -9.084 -8.751 2.767 No H/Q in entry = 4 In of MODEL 18 1 H LYS 14 H LYS 14 -6.407 -7.475 2.847 2 HA LYS 14 HA LYS 14 -6.823 -5.397 4.883 3 HB2 LYS 14 HB2 LYS 14 -6.514 -7.874 5.523 4 HB3 LYS 14 HB3 LYS 14 -4.828 -7.641 5.078 5 HG2 LYS 14 HG2 LYS 14 -5.109 -5.559 6.717 6 HG3 LYS 14 HG3 LYS 14 -6.339 -6.620 7.404 7 HD2 LYS 14 HD2 LYS 14 -4.582 -7.422 8.580 8 HD3 LYS 14 HD3 LYS 14 -4.323 -8.377 7.119 9 HE2 LYS 14 HE2 LYS 14 -2.246 -7.513 7.228 10 HE3 LYS 14 HE3 LYS 14 -3.002 -6.113 6.468 11 HZ1 LYS 14 HZ1 LYS 14 -3.006 -6.304 9.396 12 HZ3 LYS 14 HZ2 LYS 14 -2.977 -4.931 8.408 13 HZ2 LYS 14 HZ3 LYS 14 -1.574 -5.852 8.616 No H/Q in entry = 13 In of MODEL 18 1 H LEU 15 H LEU 15 -5.690 -3.605 4.626 2 HA LEU 15 HA LEU 15 -3.869 -3.023 2.699 3 HB2 LEU 15 HB2 LEU 15 -2.900 -1.346 4.469 4 HB3 LEU 15 HB3 LEU 15 -4.498 -1.130 3.793 5 HG LEU 15 HG LEU 15 -4.159 -0.781 6.317 6 HD11 LEU 15 HD11 LEU 15 -6.336 -1.526 4.785 7 HD13 LEU 15 HD12 LEU 15 -6.368 -0.846 6.411 8 HD12 LEU 15 HD13 LEU 15 -6.402 -2.595 6.186 9 HD23 LEU 15 HD21 LEU 15 -4.537 -2.858 7.647 10 HD22 LEU 15 HD22 LEU 15 -2.942 -2.737 6.905 11 HD21 LEU 15 HD23 LEU 15 -4.166 -3.788 6.198 No H/Q in entry = 11 In of MODEL 18 1 H LYS 16 H LYS 16 -2.035 -3.946 2.150 2 HA LYS 16 HA LYS 16 -0.598 -5.812 3.487 3 HB2 LYS 16 HB2 LYS 16 -0.099 -4.036 1.248 4 HB3 LYS 16 HB3 LYS 16 1.382 -4.367 2.136 5 HG2 LYS 16 HG2 LYS 16 1.121 -6.721 1.822 6 HG3 LYS 16 HG3 LYS 16 -0.486 -6.498 1.130 7 HD2 LYS 16 HD2 LYS 16 1.559 -4.949 -0.248 8 HD3 LYS 16 HD3 LYS 16 1.885 -6.683 -0.274 9 HE2 LYS 16 HE2 LYS 16 0.156 -7.111 -1.645 10 HE3 LYS 16 HE3 LYS 16 -0.901 -5.960 -0.830 11 HZ2 LYS 16 HZ1 LYS 16 0.961 -5.518 -3.055 12 HZ1 LYS 16 HZ2 LYS 16 0.643 -4.238 -1.997 13 HZ3 LYS 16 HZ3 LYS 16 -0.624 -4.961 -2.852 No H/Q in entry = 13 In of MODEL 18 1 HA PRO 17 HA PRO 17 1.448 -4.187 7.032 2 HB2 PRO 17 HB2 PRO 17 4.039 -5.140 6.496 3 HB3 PRO 17 HB3 PRO 17 2.781 -5.977 7.408 4 HG2 PRO 17 HG2 PRO 17 3.590 -6.294 4.560 5 HG3 PRO 17 HG3 PRO 17 3.003 -7.512 5.707 6 HD2 PRO 17 HD2 PRO 17 1.427 -6.557 3.767 7 HD3 PRO 17 HD3 PRO 17 0.778 -6.926 5.380 No H/Q in entry = 7 In of MODEL 18 1 H ALA 18 H ALA 18 2.451 -2.328 7.587 2 HA ALA 18 HA ALA 18 3.075 -0.381 5.713 3 HB1 ALA 18 HB1 ALA 18 4.418 -0.299 8.369 4 HB3 ALA 18 HB2 ALA 18 2.656 -0.265 8.306 5 HB2 ALA 18 HB3 ALA 18 3.592 0.981 7.481 No H/Q in entry = 5 In of MODEL 18 1 H GLY 19 H GLY 19 5.286 0.770 5.646 2 HA3 GLY 19 HA2 GLY 19 7.460 0.727 4.916 3 HA2 GLY 19 HA3 GLY 19 7.688 -0.616 6.026 No H/Q in entry = 3 In of MODEL 18 1 H THR 20 H THR 20 5.277 -1.022 3.615 2 HA THR 20 HA THR 20 7.124 -2.691 2.039 3 HB THR 20 HB THR 20 4.202 -3.194 2.641 4 HG1 THR 20 HG1 THR 20 6.586 -4.397 3.571 5 HG23 THR 20 HG21 THR 20 4.218 -5.068 1.349 6 HG22 THR 20 HG22 THR 20 5.972 -5.244 1.426 7 HG21 THR 20 HG23 THR 20 5.254 -4.013 0.387 No H/Q in entry = 7 In of MODEL 18 1 H THR 21 H THR 21 7.451 -1.818 0.108 2 HA THR 21 HA THR 21 6.123 0.265 -1.081 3 HB THR 21 HB THR 21 8.187 -0.359 -2.022 4 HG1 THR 21 HG1 THR 21 6.793 0.304 -3.646 5 HG22 THR 21 HG21 THR 21 7.673 -2.835 -3.316 6 HG21 THR 21 HG22 THR 21 7.336 -3.004 -1.592 7 HG23 THR 21 HG23 THR 21 8.916 -2.435 -2.130 No H/Q in entry = 7 In of MODEL 18 1 H CYS 22 H CYS 22 3.998 0.400 -1.395 2 HA CYS 22 HA CYS 22 2.505 -1.942 -2.286 3 HB2 CYS 22 HB2 CYS 22 0.512 -0.652 -1.759 4 HB3 CYS 22 HB3 CYS 22 1.632 -0.607 -0.402 No H/Q in entry = 4 In of MODEL 18 1 H TRP 23 H TRP 23 4.240 -0.956 -4.223 2 HA TRP 23 HA TRP 23 2.423 -0.520 -6.366 3 HB2 TRP 23 HB2 TRP 23 3.384 1.815 -5.083 4 HB3 TRP 23 HB3 TRP 23 4.220 1.704 -6.628 5 HD1 TRP 23 HD1 TRP 23 0.707 0.351 -6.443 6 HE1 TRP 23 HE1 TRP 23 -0.876 1.877 -7.785 7 HE3 TRP 23 HE3 TRP 23 3.906 4.223 -7.349 8 HZ2 TRP 23 HZ2 TRP 23 -0.774 4.393 -9.056 9 HZ3 TRP 23 HZ3 TRP 23 3.089 6.155 -8.634 10 HH2 TRP 23 HH2 TRP 23 0.796 6.237 -9.470 No H/Q in entry = 10 In of MODEL 18 1 H LYS 24 H LYS 24 5.729 0.654 -6.054 2 HA LYS 24 HA LYS 24 7.637 0.147 -7.192 3 HB2 LYS 24 HB2 LYS 24 7.332 -1.895 -5.755 4 HB3 LYS 24 HB3 LYS 24 6.580 -2.681 -7.136 5 HG2 LYS 24 HG2 LYS 24 8.653 -3.422 -7.541 6 HG3 LYS 24 HG3 LYS 24 8.894 -1.822 -8.245 7 HD2 LYS 24 HD2 LYS 24 9.454 -1.232 -5.709 8 HD3 LYS 24 HD3 LYS 24 9.878 -2.945 -5.680 9 HE2 LYS 24 HE2 LYS 24 10.906 -1.068 -7.791 10 HE3 LYS 24 HE3 LYS 24 11.734 -1.295 -6.252 11 HZ2 LYS 24 HZ1 LYS 24 12.431 -2.719 -8.251 12 HZ1 LYS 24 HZ2 LYS 24 11.033 -3.616 -7.930 13 HZ3 LYS 24 HZ3 LYS 24 12.239 -3.481 -6.752 No H/Q in entry = 13 In of MODEL 18 1 H THR 25 H THR 25 5.358 0.925 -8.742 2 HA THR 25 HA THR 25 5.103 -0.701 -11.060 3 HB THR 25 HB THR 25 4.556 2.234 -11.149 4 HG1 THR 25 HG1 THR 25 3.197 0.359 -9.528 5 HG22 THR 25 HG21 THR 25 2.356 1.318 -12.057 6 HG21 THR 25 HG22 THR 25 3.195 -0.230 -12.164 7 HG23 THR 25 HG23 THR 25 3.794 1.162 -13.067 No H/Q in entry = 7 In of MODEL 18 1 H SER 26 H SER 26 7.594 -0.884 -11.128 2 HA SER 26 HA SER 26 9.383 -0.661 -12.526 3 HB2 SER 26 HB2 SER 26 8.220 1.821 -13.757 4 HB3 SER 26 HB3 SER 26 9.288 0.621 -14.484 5 HG SER 26 HG SER 26 7.599 -0.779 -14.662 No H/Q in entry = 5 In of MODEL 18 1 H VAL 27 H VAL 27 8.153 2.540 -11.619 2 HA VAL 27 HA VAL 27 10.718 3.067 -10.297 3 HB VAL 27 HB VAL 27 10.585 4.186 -12.543 4 HG13 VAL 27 HG11 VAL 27 9.169 6.115 -12.830 5 HG12 VAL 27 HG12 VAL 27 8.514 5.922 -11.203 6 HG11 VAL 27 HG13 VAL 27 8.168 4.716 -12.442 7 HG22 VAL 27 HG21 VAL 27 11.573 6.221 -11.781 8 HG21 VAL 27 HG22 VAL 27 12.001 4.960 -10.625 9 HG23 VAL 27 HG23 VAL 27 10.729 6.118 -10.236 No H/Q in entry = 9 In of MODEL 18 1 H SER 28 H SER 28 7.349 4.041 -10.685 2 HA SER 28 HA SER 28 7.246 5.645 -8.352 3 HB2 SER 28 HB2 SER 28 4.767 4.339 -9.357 4 HB3 SER 28 HB3 SER 28 5.050 6.018 -8.900 5 HG SER 28 HG SER 28 5.595 6.460 -10.887 No H/Q in entry = 5 In of MODEL 18 1 H SER 29 H SER 29 8.091 4.471 -6.637 2 HA SER 29 HA SER 29 6.412 2.235 -5.704 3 HB2 SER 29 HB2 SER 29 8.323 1.211 -4.699 4 HB3 SER 29 HB3 SER 29 8.809 1.651 -6.336 5 HG SER 29 HG SER 29 9.781 3.533 -5.434 No H/Q in entry = 5 In of MODEL 18 1 H HIS 30 H HIS 30 5.476 2.458 -3.763 2 HA HIS 30 HA HIS 30 6.464 4.559 -1.967 3 HB2 HIS 30 HB2 HIS 30 3.516 4.185 -2.434 4 HB3 HIS 30 HB3 HIS 30 4.351 5.558 -1.713 5 HD1 HIS 30 HD1 HIS 30 4.292 7.512 -3.225 6 HD2 HIS 30 HD2 HIS 30 4.551 3.948 -5.339 7 HE1 HIS 30 HE1 HIS 30 4.386 8.171 -5.654 8 HE2 HIS 30 HE2 HIS 30 4.639 6.003 -6.902 No H/Q in entry = 8 In of MODEL 18 1 H TYR 31 H TYR 31 7.013 3.565 -0.159 2 HA TYR 31 HA TYR 31 6.143 1.035 0.659 3 HB2 TYR 31 HB2 TYR 31 7.663 3.264 1.898 4 HB3 TYR 31 HB3 TYR 31 6.971 2.073 2.994 5 HD1 TYR 31 HD1 TYR 31 8.200 1.308 -0.405 6 HD2 TYR 31 HD2 TYR 31 9.015 1.128 3.767 7 HE1 TYR 31 HE1 TYR 31 10.094 -0.194 -0.846 8 HE2 TYR 31 HE2 TYR 31 10.912 -0.375 3.338 9 HH TYR 31 HH TYR 31 11.379 -1.974 0.467 No H/Q in entry = 9 In of MODEL 18 1 H CYS 32 H CYS 32 4.261 0.391 1.457 2 HA CYS 32 HA CYS 32 2.158 2.162 2.066 3 HB2 CYS 32 HB2 CYS 32 2.264 -0.467 1.504 4 HB3 CYS 32 HB3 CYS 32 2.085 -0.557 3.253 No H/Q in entry = 4 In of MODEL 18 1 H THR 33 H THR 33 1.040 2.388 4.131 2 HA THR 33 HA THR 33 2.965 2.563 6.344 3 HB THR 33 HB THR 33 1.653 4.328 7.247 4 HG1 THR 33 HG1 THR 33 -0.313 3.620 5.332 5 HG22 THR 33 HG21 THR 33 1.466 4.791 4.286 6 HG21 THR 33 HG22 THR 33 2.966 4.932 5.203 7 HG23 THR 33 HG23 THR 33 1.606 5.993 5.570 No H/Q in entry = 7 In of MODEL 18 1 H GLY 34 H GLY 34 1.133 0.251 5.391 2 HA3 GLY 34 HA2 GLY 34 -0.195 -1.371 6.343 3 HA2 GLY 34 HA3 GLY 34 0.771 -1.052 7.775 No H/Q in entry = 3 In of MODEL 18 1 H ARG 35 H ARG 35 -1.275 1.414 6.406 2 HA ARG 35 HA ARG 35 -3.135 1.062 8.665 3 HB2 ARG 35 HB2 ARG 35 -1.556 3.091 8.692 4 HB3 ARG 35 HB3 ARG 35 -2.539 3.714 7.374 5 HG2 ARG 35 HG2 ARG 35 -4.310 4.158 8.716 6 HG3 ARG 35 HG3 ARG 35 -3.964 2.812 9.805 7 HD2 ARG 35 HD2 ARG 35 -1.978 4.997 9.752 8 HD3 ARG 35 HD3 ARG 35 -3.551 5.392 10.444 9 HE ARG 35 HE ARG 35 -1.522 3.853 11.660 10 HH11 ARG 35 HH11 ARG 35 -4.989 3.960 11.275 11 HH12 ARG 35 HH12 ARG 35 -5.306 3.145 12.770 12 HH21 ARG 35 HH21 ARG 35 -1.937 2.780 13.626 13 HH22 ARG 35 HH22 ARG 35 -3.573 2.476 14.105 No H/Q in entry = 13 In of MODEL 18 1 H SER 36 H SER 36 -2.774 2.121 5.323 2 HA SER 36 HA SER 36 -5.601 1.465 4.880 3 HB2 SER 36 HB2 SER 36 -4.195 4.028 4.223 4 HB3 SER 36 HB3 SER 36 -5.485 3.457 3.165 5 HG SER 36 HG SER 36 -5.622 4.525 5.687 No H/Q in entry = 5 In of MODEL 18 1 H CYS 37 H CYS 37 -6.114 0.832 2.716 2 HA CYS 37 HA CYS 37 -3.993 -0.630 1.465 3 HB2 CYS 37 HB2 CYS 37 -6.915 -0.261 0.831 4 HB3 CYS 37 HB3 CYS 37 -5.840 -1.154 -0.240 No H/Q in entry = 4 In of MODEL 18 1 H GLU 38 H GLU 38 -4.975 2.553 1.262 2 HA GLU 38 HA GLU 38 -4.542 2.978 -1.544 3 HB2 GLU 38 HB2 GLU 38 -5.773 4.423 0.408 4 HB3 GLU 38 HB3 GLU 38 -4.238 5.272 0.288 5 HG2 GLU 38 HG2 GLU 38 -5.988 6.242 -1.135 6 HG3 GLU 38 HG3 GLU 38 -4.590 5.685 -2.052 No H/Q in entry = 6 In of MODEL 18 1 H CYS 39 H CYS 39 -2.845 4.725 -2.160 2 HA CYS 39 HA CYS 39 -0.341 4.267 -0.701 3 HB2 CYS 39 HB2 CYS 39 -0.727 3.961 -3.681 4 HB3 CYS 39 HB3 CYS 39 0.842 4.009 -2.885 No H/Q in entry = 4 In of MODEL 18 1 HA PRO 40 HA PRO 40 -0.113 8.714 -0.966 2 HB2 PRO 40 HB2 PRO 40 2.796 8.221 -0.632 3 HB3 PRO 40 HB3 PRO 40 1.712 9.242 0.317 4 HG2 PRO 40 HG2 PRO 40 2.592 6.916 1.280 5 HG3 PRO 40 HG3 PRO 40 0.934 7.466 1.586 6 HD2 PRO 40 HD2 PRO 40 1.925 5.407 -0.340 7 HD3 PRO 40 HD3 PRO 40 0.452 5.411 0.652 No H/Q in entry = 7 In of MODEL 18 1 H SER 41 H SER 41 1.437 10.329 -2.102 2 HA SER 41 HA SER 41 1.871 9.320 -4.827 3 HB2 SER 41 HB2 SER 41 1.370 11.445 -5.644 4 HB3 SER 41 HB3 SER 41 0.303 11.329 -4.245 5 HG SER 41 HG SER 41 1.581 12.691 -3.136 No H/Q in entry = 5 In of MODEL 18 1 H TYR 42 H TYR 42 3.736 9.256 -2.405 2 HA TYR 42 HA TYR 42 6.083 10.173 -3.872 3 HB2 TYR 42 HB2 TYR 42 7.029 11.353 -2.006 4 HB3 TYR 42 HB3 TYR 42 5.414 11.996 -2.280 5 HD1 TYR 42 HD1 TYR 42 3.606 11.530 -0.694 6 HD2 TYR 42 HD2 TYR 42 7.560 10.122 -0.004 7 HE1 TYR 42 HE1 TYR 42 3.030 11.084 1.654 8 HE2 TYR 42 HE2 TYR 42 6.997 9.671 2.345 9 HH TYR 42 HH TYR 42 4.344 10.907 3.871 No H/Q in entry = 9 In of MODEL 18 1 HA PRO 43 HA PRO 43 7.575 6.265 -2.426 2 HB2 PRO 43 HB2 PRO 43 10.197 6.528 -2.949 3 HB3 PRO 43 HB3 PRO 43 8.997 6.405 -4.243 4 HG2 PRO 43 HG2 PRO 43 10.318 8.850 -3.115 5 HG3 PRO 43 HG3 PRO 43 10.046 8.412 -4.813 6 HD2 PRO 43 HD2 PRO 43 8.442 10.137 -3.457 7 HD3 PRO 43 HD3 PRO 43 7.849 9.097 -4.767 No H/Q in entry = 7 In of MODEL 18 1 H GLY 44 H GLY 44 9.065 5.285 -0.866 2 HA3 GLY 44 HA2 GLY 44 9.004 6.567 1.631 3 HA2 GLY 44 HA3 GLY 44 9.933 5.125 1.251 No H/Q in entry = 3 In of MODEL 18 1 H ASN 45 H ASN 45 11.247 6.430 2.956 2 HA ASN 45 HA ASN 45 13.175 7.529 3.451 3 HB2 ASN 45 HB2 ASN 45 13.688 7.303 0.477 4 HB3 ASN 45 HB3 ASN 45 14.894 7.660 1.709 5 HD21 ASN 45 HD21 ASN 45 14.315 5.899 3.669 6 HD22 ASN 45 HD22 ASN 45 14.520 4.279 3.104 No H/Q in entry = 6 In of MODEL 18 1 H GLY 46 H GLY 46 11.960 9.411 4.029 2 HA3 GLY 46 HA2 GLY 46 12.729 11.822 3.580 3 HA2 GLY 46 HA3 GLY 46 11.977 11.559 2.014 No H/Q in entry = 3 In of MODEL 19 1 H1 ALA 1 H3 ALA 1 -17.802 0.950 5.134 2 H2 ALA 1 H2 ALA 1 -19.358 1.313 4.507 3 H3 ALA 1 H1 ALA 1 -19.202 0.340 5.912 4 HA ALA 1 HA ALA 1 -19.668 -1.118 4.223 5 HB3 ALA 1 HB1 ALA 1 -17.739 0.544 2.640 6 HB2 ALA 1 HB2 ALA 1 -19.418 0.144 2.278 7 HB1 ALA 1 HB3 ALA 1 -18.168 -1.093 2.143 No H/Q in entry = 7 In of MODEL 19 1 H MET 2 H MET 2 -18.863 -3.114 4.500 2 HA MET 2 HA MET 2 -16.008 -3.394 5.148 3 HB2 MET 2 HB2 MET 2 -18.337 -4.612 6.638 4 HB3 MET 2 HB3 MET 2 -16.667 -5.123 6.848 5 HG2 MET 2 HG2 MET 2 -16.133 -2.751 7.478 6 HG3 MET 2 HG3 MET 2 -17.869 -2.449 7.502 7 HE1 MET 2 HE1 MET 2 -15.230 -4.830 8.415 8 HE3 MET 2 HE2 MET 2 -16.046 -5.899 9.555 9 HE2 MET 2 HE3 MET 2 -15.078 -4.550 10.149 No H/Q in entry = 9 In of MODEL 19 1 H ASP 3 H ASP 3 -15.850 -4.071 2.915 2 HA ASP 3 HA ASP 3 -16.995 -6.723 2.373 3 HB2 ASP 3 HB2 ASP 3 -15.859 -4.634 0.504 4 HB3 ASP 3 HB3 ASP 3 -16.368 -6.241 -0.007 No H/Q in entry = 4 In of MODEL 19 1 H CYS 4 H CYS 4 -13.979 -4.922 1.732 2 HA CYS 4 HA CYS 4 -12.286 -6.849 2.870 3 HB2 CYS 4 HB2 CYS 4 -13.178 -7.446 0.185 4 HB3 CYS 4 HB3 CYS 4 -11.433 -7.211 0.219 No H/Q in entry = 4 In of MODEL 19 1 H THR 5 H THR 5 -10.105 -6.241 2.809 2 HA THR 5 HA THR 5 -9.635 -3.474 2.466 3 HB THR 5 HB THR 5 -7.316 -5.329 2.544 4 HG1 THR 5 HG1 THR 5 -8.468 -6.502 3.923 5 HG23 THR 5 HG21 THR 5 -6.408 -3.426 3.226 6 HG22 THR 5 HG22 THR 5 -7.253 -3.688 4.752 7 HG21 THR 5 HG23 THR 5 -7.982 -2.680 3.501 No H/Q in entry = 7 In of MODEL 19 1 H THR 6 H THR 6 -10.347 -3.270 0.221 2 HA THR 6 HA THR 6 -8.485 -4.290 -1.785 3 HB THR 6 HB THR 6 -10.232 -2.999 -3.295 4 HG1 THR 6 HG1 THR 6 -11.558 -2.062 -1.894 5 HG23 THR 6 HG21 THR 6 -10.589 -5.111 -3.848 6 HG22 THR 6 HG22 THR 6 -11.813 -5.155 -2.579 7 HG21 THR 6 HG23 THR 6 -10.164 -5.677 -2.233 No H/Q in entry = 7 In of MODEL 19 1 H GLY 7 H GLY 7 -7.350 -2.953 -3.212 2 HA3 GLY 7 HA2 GLY 7 -7.253 -0.432 -3.840 3 HA2 GLY 7 HA3 GLY 7 -6.839 -0.267 -2.141 No H/Q in entry = 3 In of MODEL 19 1 HA PRO 8 HA PRO 8 -2.994 -1.105 -4.732 2 HB2 PRO 8 HB2 PRO 8 -1.782 1.293 -4.491 3 HB3 PRO 8 HB3 PRO 8 -2.964 0.958 -5.762 4 HG2 PRO 8 HG2 PRO 8 -3.334 2.394 -3.162 5 HG3 PRO 8 HG3 PRO 8 -3.948 2.817 -4.771 6 HD2 PRO 8 HD2 PRO 8 -5.463 1.582 -2.871 7 HD3 PRO 8 HD3 PRO 8 -5.718 1.362 -4.614 No H/Q in entry = 7 In of MODEL 19 1 H CYS 9 H CYS 9 -3.805 -0.189 -1.564 2 HA CYS 9 HA CYS 9 -1.103 -0.900 -0.633 3 HB2 CYS 9 HB2 CYS 9 -2.417 1.515 -0.207 4 HB3 CYS 9 HB3 CYS 9 -2.642 0.637 1.299 No H/Q in entry = 4 In of MODEL 19 1 H CYS 10 H CYS 10 -2.646 -2.991 -1.026 2 HA CYS 10 HA CYS 10 -2.847 -4.215 1.469 3 HB2 CYS 10 HB2 CYS 10 -5.447 -4.542 1.326 4 HB3 CYS 10 HB3 CYS 10 -4.771 -3.125 2.119 No H/Q in entry = 4 In of MODEL 19 1 H ARG 11 H ARG 11 -2.428 -6.246 1.040 2 HA ARG 11 HA ARG 11 -2.740 -7.344 -1.574 3 HB2 ARG 11 HB2 ARG 11 -1.106 -7.892 0.533 4 HB3 ARG 11 HB3 ARG 11 -2.270 -9.202 0.672 5 HG2 ARG 11 HG2 ARG 11 -1.557 -10.221 -1.212 6 HG3 ARG 11 HG3 ARG 11 -1.180 -8.700 -2.024 7 HD2 ARG 11 HD2 ARG 11 0.917 -8.567 -1.091 8 HD3 ARG 11 HD3 ARG 11 0.471 -9.537 0.312 9 HE ARG 11 HE ARG 11 1.485 -10.487 -2.199 10 HH11 ARG 11 HH11 ARG 11 -0.414 -11.322 0.606 11 HH12 ARG 11 HH12 ARG 11 -0.138 -13.024 0.441 12 HH21 ARG 11 HH21 ARG 11 1.849 -12.724 -2.418 13 HH22 ARG 11 HH22 ARG 11 1.147 -13.820 -1.275 No H/Q in entry = 13 In of MODEL 19 1 H GLN 12 H GLN 12 -3.500 -10.042 -0.777 2 HA GLN 12 HA GLN 12 -6.204 -9.980 -1.330 3 HB2 GLN 12 HB2 GLN 12 -4.956 -12.155 0.322 4 HB3 GLN 12 HB3 GLN 12 -6.286 -12.276 -0.819 5 HG2 GLN 12 HG2 GLN 12 -4.728 -13.066 -2.212 6 HG3 GLN 12 HG3 GLN 12 -4.310 -11.367 -2.431 7 HE21 GLN 12 HE21 GLN 12 -2.547 -13.538 -2.801 8 HE22 GLN 12 HE22 GLN 12 -1.281 -13.401 -1.634 No H/Q in entry = 8 In of MODEL 19 1 H CYS 13 H CYS 13 -7.390 -8.616 -0.143 2 HA CYS 13 HA CYS 13 -8.483 -7.684 1.642 3 HB2 CYS 13 HB2 CYS 13 -9.464 -10.075 1.150 4 HB3 CYS 13 HB3 CYS 13 -8.806 -10.447 2.739 No H/Q in entry = 4 In of MODEL 19 1 H LYS 14 H LYS 14 -6.009 -7.144 2.276 2 HA LYS 14 HA LYS 14 -5.964 -7.294 5.119 3 HB2 LYS 14 HB2 LYS 14 -4.927 -9.528 4.076 4 HB3 LYS 14 HB3 LYS 14 -3.499 -8.507 3.984 5 HG2 LYS 14 HG2 LYS 14 -3.140 -9.293 6.056 6 HG3 LYS 14 HG3 LYS 14 -4.259 -8.008 6.513 7 HD2 LYS 14 HD2 LYS 14 -5.494 -10.567 5.725 8 HD3 LYS 14 HD3 LYS 14 -4.564 -10.593 7.225 9 HE2 LYS 14 HE2 LYS 14 -6.659 -8.515 6.646 10 HE3 LYS 14 HE3 LYS 14 -7.035 -10.050 7.428 11 HZ3 LYS 14 HZ1 LYS 14 -6.013 -9.436 9.332 12 HZ2 LYS 14 HZ2 LYS 14 -6.394 -7.883 8.783 13 HZ1 LYS 14 HZ3 LYS 14 -4.837 -8.501 8.554 No H/Q in entry = 13 In of MODEL 19 1 H LEU 15 H LEU 15 -5.276 -5.340 5.693 2 HA LEU 15 HA LEU 15 -4.219 -3.414 4.056 3 HB2 LEU 15 HB2 LEU 15 -4.819 -3.617 6.762 4 HB3 LEU 15 HB3 LEU 15 -3.114 -3.209 6.742 5 HG LEU 15 HG LEU 15 -3.716 -1.274 5.219 6 HD12 LEU 15 HD11 LEU 15 -6.174 -0.563 5.637 7 HD11 LEU 15 HD12 LEU 15 -6.440 -2.284 5.915 8 HD13 LEU 15 HD13 LEU 15 -5.813 -1.728 4.363 9 HD23 LEU 15 HD21 LEU 15 -4.976 -0.141 7.306 10 HD22 LEU 15 HD22 LEU 15 -3.240 -0.445 7.263 11 HD21 LEU 15 HD23 LEU 15 -4.312 -1.574 8.091 No H/Q in entry = 11 In of MODEL 19 1 H LYS 16 H LYS 16 -2.385 -3.267 2.961 2 HA LYS 16 HA LYS 16 -0.336 -5.107 3.039 3 HB2 LYS 16 HB2 LYS 16 -0.800 -2.525 1.779 4 HB3 LYS 16 HB3 LYS 16 0.900 -2.779 2.146 5 HG2 LYS 16 HG2 LYS 16 -0.484 -5.049 0.884 6 HG3 LYS 16 HG3 LYS 16 -0.295 -3.607 -0.115 7 HD2 LYS 16 HD2 LYS 16 2.175 -3.717 0.818 8 HD3 LYS 16 HD3 LYS 16 1.772 -5.423 1.021 9 HE2 LYS 16 HE2 LYS 16 1.234 -5.622 -1.319 10 HE3 LYS 16 HE3 LYS 16 1.459 -3.889 -1.555 11 HZ2 LYS 16 HZ1 LYS 16 3.545 -5.889 -0.882 12 HZ1 LYS 16 HZ2 LYS 16 3.809 -4.219 -0.873 13 HZ3 LYS 16 HZ3 LYS 16 3.401 -5.001 -2.316 No H/Q in entry = 13 In of MODEL 19 1 HA PRO 17 HA PRO 17 1.880 -4.174 6.775 2 HB2 PRO 17 HB2 PRO 17 4.330 -5.176 6.014 3 HB3 PRO 17 HB3 PRO 17 2.994 -6.159 6.623 4 HG2 PRO 17 HG2 PRO 17 3.849 -5.660 3.802 5 HG3 PRO 17 HG3 PRO 17 3.302 -7.168 4.558 6 HD2 PRO 17 HD2 PRO 17 1.679 -5.708 2.996 7 HD3 PRO 17 HD3 PRO 17 1.066 -6.571 4.423 No H/Q in entry = 7 In of MODEL 19 1 H ALA 18 H ALA 18 2.686 -2.277 7.393 2 HA ALA 18 HA ALA 18 3.485 -0.230 5.736 3 HB2 ALA 18 HB1 ALA 18 4.462 0.822 7.738 4 HB1 ALA 18 HB2 ALA 18 4.300 -0.708 8.599 5 HB3 ALA 18 HB3 ALA 18 2.861 0.148 8.044 No H/Q in entry = 5 In of MODEL 19 1 H GLY 19 H GLY 19 5.528 0.711 5.241 2 HA3 GLY 19 HA2 GLY 19 7.771 0.709 4.716 3 HA2 GLY 19 HA3 GLY 19 7.982 -0.624 5.843 No H/Q in entry = 3 In of MODEL 19 1 H THR 20 H THR 20 5.623 -0.946 3.340 2 HA THR 20 HA THR 20 7.481 -2.586 1.757 3 HB THR 20 HB THR 20 4.656 -3.318 2.550 4 HG1 THR 20 HG1 THR 20 5.738 -5.059 3.589 5 HG23 THR 20 HG21 THR 20 4.591 -4.934 1.034 6 HG22 THR 20 HG22 THR 20 6.262 -5.408 1.346 7 HG21 THR 20 HG23 THR 20 5.914 -4.086 0.233 No H/Q in entry = 7 In of MODEL 19 1 H THR 21 H THR 21 7.594 -1.846 -0.243 2 HA THR 21 HA THR 21 6.171 0.178 -1.400 3 HB THR 21 HB THR 21 8.132 -0.534 -2.492 4 HG1 THR 21 HG1 THR 21 7.106 -0.018 -4.247 5 HG22 THR 21 HG21 THR 21 7.447 -3.037 -3.634 6 HG21 THR 21 HG22 THR 21 7.241 -3.132 -1.883 7 HG23 THR 21 HG23 THR 21 8.791 -2.633 -2.564 No H/Q in entry = 7 In of MODEL 19 1 H CYS 22 H CYS 22 3.981 0.123 -1.084 2 HA CYS 22 HA CYS 22 2.310 -2.081 -1.611 3 HB2 CYS 22 HB2 CYS 22 0.480 -0.512 -1.412 4 HB3 CYS 22 HB3 CYS 22 1.682 -0.171 -0.176 No H/Q in entry = 4 In of MODEL 19 1 H TRP 23 H TRP 23 3.313 0.667 -3.578 2 HA TRP 23 HA TRP 23 1.671 -0.228 -5.793 3 HB2 TRP 23 HB2 TRP 23 2.383 2.256 -4.976 4 HB3 TRP 23 HB3 TRP 23 3.584 1.973 -6.233 5 HD1 TRP 23 HD1 TRP 23 0.931 0.100 -7.583 6 HE1 TRP 23 HE1 TRP 23 -0.588 1.462 -9.152 7 HE3 TRP 23 HE3 TRP 23 2.340 4.799 -6.178 8 HZ2 TRP 23 HZ2 TRP 23 -1.114 4.174 -9.714 9 HZ3 TRP 23 HZ3 TRP 23 1.286 6.728 -7.283 10 HH2 TRP 23 HH2 TRP 23 -0.402 6.418 -9.018 No H/Q in entry = 10 In of MODEL 19 1 H LYS 24 H LYS 24 5.065 0.789 -5.642 2 HA LYS 24 HA LYS 24 6.949 -0.028 -6.628 3 HB2 LYS 24 HB2 LYS 24 5.757 -2.235 -5.621 4 HB3 LYS 24 HB3 LYS 24 5.750 -2.645 -7.330 5 HG2 LYS 24 HG2 LYS 24 8.310 -1.608 -6.376 6 HG3 LYS 24 HG3 LYS 24 7.804 -3.109 -5.598 7 HD2 LYS 24 HD2 LYS 24 8.083 -4.321 -7.477 8 HD3 LYS 24 HD3 LYS 24 7.445 -3.044 -8.514 9 HE2 LYS 24 HE2 LYS 24 9.793 -3.470 -9.003 10 HE3 LYS 24 HE3 LYS 24 9.569 -1.847 -8.352 11 HZ1 LYS 24 HZ1 LYS 24 10.232 -4.036 -6.511 12 HZ3 LYS 24 HZ2 LYS 24 10.599 -2.389 -6.398 13 HZ2 LYS 24 HZ3 LYS 24 11.462 -3.375 -7.467 No H/Q in entry = 13 In of MODEL 19 1 H THR 25 H THR 25 4.784 1.248 -8.138 2 HA THR 25 HA THR 25 4.258 0.122 -10.606 3 HB THR 25 HB THR 25 4.755 3.048 -10.012 4 HG1 THR 25 HG1 THR 25 2.739 3.127 -9.297 5 HG23 THR 25 HG21 THR 25 3.419 3.601 -11.851 6 HG22 THR 25 HG22 THR 25 2.898 1.931 -12.080 7 HG21 THR 25 HG23 THR 25 4.559 2.395 -12.446 No H/Q in entry = 7 In of MODEL 19 1 H SER 26 H SER 26 5.204 0.384 -12.682 2 HA SER 26 HA SER 26 7.845 -0.235 -12.948 3 HB2 SER 26 HB2 SER 26 7.561 0.923 -15.302 4 HB3 SER 26 HB3 SER 26 6.655 -0.538 -14.906 5 HG SER 26 HG SER 26 5.638 2.072 -14.488 No H/Q in entry = 5 In of MODEL 19 1 H VAL 27 H VAL 27 6.461 2.935 -12.528 2 HA VAL 27 HA VAL 27 9.162 4.037 -12.272 3 HB VAL 27 HB VAL 27 8.345 4.606 -14.546 4 HG12 VAL 27 HG11 VAL 27 6.515 6.284 -14.733 5 HG11 VAL 27 HG12 VAL 27 6.158 6.020 -13.025 6 HG13 VAL 27 HG13 VAL 27 5.975 4.699 -14.179 7 HG23 VAL 27 HG21 VAL 27 8.337 7.174 -13.041 8 HG22 VAL 27 HG22 VAL 27 9.221 6.722 -14.499 9 HG21 VAL 27 HG23 VAL 27 9.755 6.131 -12.925 No H/Q in entry = 9 In of MODEL 19 1 H SER 28 H SER 28 7.017 3.245 -10.387 2 HA SER 28 HA SER 28 7.116 5.580 -8.737 3 HB2 SER 28 HB2 SER 28 4.337 5.049 -8.736 4 HB3 SER 28 HB3 SER 28 5.156 6.514 -9.278 5 HG SER 28 HG SER 28 3.778 5.413 -10.862 No H/Q in entry = 5 In of MODEL 19 1 H SER 29 H SER 29 8.105 4.198 -7.267 2 HA SER 29 HA SER 29 6.487 1.984 -6.218 3 HB2 SER 29 HB2 SER 29 8.676 1.500 -4.928 4 HB3 SER 29 HB3 SER 29 8.668 1.199 -6.666 5 HG SER 29 HG SER 29 9.622 3.570 -5.429 No H/Q in entry = 5 In of MODEL 19 1 H HIS 30 H HIS 30 5.384 2.260 -4.387 2 HA HIS 30 HA HIS 30 6.285 4.334 -2.504 3 HB2 HIS 30 HB2 HIS 30 3.392 3.799 -3.194 4 HB3 HIS 30 HB3 HIS 30 4.027 5.099 -2.186 5 HD1 HIS 30 HD1 HIS 30 3.773 7.229 -3.433 6 HD2 HIS 30 HD2 HIS 30 4.919 4.108 -5.920 7 HE1 HIS 30 HE1 HIS 30 4.088 8.256 -5.711 8 HE2 HIS 30 HE2 HIS 30 4.917 6.377 -7.155 No H/Q in entry = 8 In of MODEL 19 1 H TYR 31 H TYR 31 6.613 3.577 -0.540 2 HA TYR 31 HA TYR 31 5.901 0.911 0.196 3 HB2 TYR 31 HB2 TYR 31 7.287 3.190 1.563 4 HB3 TYR 31 HB3 TYR 31 6.796 1.777 2.490 5 HD1 TYR 31 HD1 TYR 31 8.116 1.923 -0.987 6 HD2 TYR 31 HD2 TYR 31 8.815 0.748 3.041 7 HE1 TYR 31 HE1 TYR 31 10.164 0.757 -1.688 8 HE2 TYR 31 HE2 TYR 31 10.863 -0.421 2.353 9 HH TYR 31 HH TYR 31 11.573 -1.463 -0.335 No H/Q in entry = 9 In of MODEL 19 1 H CYS 32 H CYS 32 4.238 0.172 1.386 2 HA CYS 32 HA CYS 32 2.002 1.865 1.882 3 HB2 CYS 32 HB2 CYS 32 2.202 -0.773 1.516 4 HB3 CYS 32 HB3 CYS 32 2.232 -0.761 3.274 No H/Q in entry = 4 In of MODEL 19 1 H THR 33 H THR 33 1.043 2.356 3.928 2 HA THR 33 HA THR 33 3.057 2.716 6.035 3 HB THR 33 HB THR 33 1.605 4.498 6.890 4 HG1 THR 33 HG1 THR 33 -0.045 3.891 4.666 5 HG23 THR 33 HG21 THR 33 2.204 6.095 5.412 6 HG22 THR 33 HG22 THR 33 1.644 5.174 4.016 7 HG21 THR 33 HG23 THR 33 3.186 4.777 4.775 No H/Q in entry = 7 In of MODEL 19 1 H GLY 34 H GLY 34 1.111 0.375 5.347 2 HA3 GLY 34 HA2 GLY 34 -0.255 -1.097 6.486 3 HA2 GLY 34 HA3 GLY 34 0.863 -0.781 7.803 No H/Q in entry = 3 In of MODEL 19 1 H ARG 35 H ARG 35 -1.208 1.700 6.472 2 HA ARG 35 HA ARG 35 -2.798 1.618 8.951 3 HB2 ARG 35 HB2 ARG 35 -1.653 3.937 7.430 4 HB3 ARG 35 HB3 ARG 35 -3.063 4.151 8.458 5 HG2 ARG 35 HG2 ARG 35 -1.868 3.605 10.400 6 HG3 ARG 35 HG3 ARG 35 -0.529 2.914 9.480 7 HD2 ARG 35 HD2 ARG 35 0.388 4.933 10.005 8 HD3 ARG 35 HD3 ARG 35 -0.417 5.368 8.498 9 HE ARG 35 HE ARG 35 -2.245 5.814 10.526 10 HH11 ARG 35 HH11 ARG 35 0.900 7.012 9.602 11 HH12 ARG 35 HH12 ARG 35 0.643 8.581 10.288 12 HH21 ARG 35 HH21 ARG 35 -2.585 7.877 11.430 13 HH22 ARG 35 HH22 ARG 35 -1.336 9.072 11.326 No H/Q in entry = 13 In of MODEL 19 1 H SER 36 H SER 36 -2.835 1.970 5.473 2 HA SER 36 HA SER 36 -5.632 1.346 5.398 3 HB2 SER 36 HB2 SER 36 -5.835 3.729 5.840 4 HB3 SER 36 HB3 SER 36 -4.739 4.097 4.508 5 HG SER 36 HG SER 36 -6.428 4.078 3.278 No H/Q in entry = 5 In of MODEL 19 1 H CYS 37 H CYS 37 -6.444 1.578 3.030 2 HA CYS 37 HA CYS 37 -4.583 0.106 1.395 3 HB2 CYS 37 HB2 CYS 37 -7.467 0.885 1.149 4 HB3 CYS 37 HB3 CYS 37 -6.598 0.282 -0.257 No H/Q in entry = 4 In of MODEL 19 1 H GLU 38 H GLU 38 -5.079 3.356 1.900 2 HA GLU 38 HA GLU 38 -4.732 4.230 -0.832 3 HB2 GLU 38 HB2 GLU 38 -6.056 5.570 0.742 4 HB3 GLU 38 HB3 GLU 38 -4.638 5.787 1.758 5 HG2 GLU 38 HG2 GLU 38 -4.242 6.598 -1.020 6 HG3 GLU 38 HG3 GLU 38 -5.484 7.515 -0.169 No H/Q in entry = 6 In of MODEL 19 1 H CYS 39 H CYS 39 -2.842 4.329 -1.837 2 HA CYS 39 HA CYS 39 -0.381 4.027 -0.342 3 HB2 CYS 39 HB2 CYS 39 -1.059 4.052 -3.275 4 HB3 CYS 39 HB3 CYS 39 0.612 4.116 -2.725 No H/Q in entry = 4 In of MODEL 19 1 HA PRO 40 HA PRO 40 0.580 8.346 -0.220 2 HB2 PRO 40 HB2 PRO 40 3.263 8.210 0.129 3 HB3 PRO 40 HB3 PRO 40 2.113 7.808 1.410 4 HG2 PRO 40 HG2 PRO 40 3.612 5.983 -0.431 5 HG3 PRO 40 HG3 PRO 40 3.328 5.826 1.313 6 HD2 PRO 40 HD2 PRO 40 1.880 4.470 -0.535 7 HD3 PRO 40 HD3 PRO 40 1.199 4.996 1.018 No H/Q in entry = 7 In of MODEL 19 1 H SER 41 H SER 41 2.110 9.951 -1.246 2 HA SER 41 HA SER 41 2.441 9.256 -4.078 3 HB2 SER 41 HB2 SER 41 2.703 12.075 -3.174 4 HB3 SER 41 HB3 SER 41 1.926 11.420 -4.615 5 HG SER 41 HG SER 41 0.162 10.843 -3.373 No H/Q in entry = 5 In of MODEL 19 1 H TYR 42 H TYR 42 4.355 8.559 -1.933 2 HA TYR 42 HA TYR 42 6.729 9.538 -3.265 3 HB2 TYR 42 HB2 TYR 42 7.807 10.420 -1.302 4 HB3 TYR 42 HB3 TYR 42 6.255 11.229 -1.481 5 HD1 TYR 42 HD1 TYR 42 7.974 8.506 0.370 6 HD2 TYR 42 HD2 TYR 42 4.691 11.210 0.270 7 HE1 TYR 42 HE1 TYR 42 7.391 7.873 2.673 8 HE2 TYR 42 HE2 TYR 42 4.099 10.586 2.574 9 HH TYR 42 HH TYR 42 5.556 9.577 4.640 No H/Q in entry = 9 In of MODEL 19 1 HA PRO 43 HA PRO 43 7.940 5.377 -2.414 2 HB2 PRO 43 HB2 PRO 43 10.642 5.622 -2.703 3 HB3 PRO 43 HB3 PRO 43 9.514 5.567 -4.061 4 HG2 PRO 43 HG2 PRO 43 10.814 7.933 -2.774 5 HG3 PRO 43 HG3 PRO 43 10.542 7.600 -4.493 6 HD2 PRO 43 HD2 PRO 43 8.970 9.280 -3.071 7 HD3 PRO 43 HD3 PRO 43 8.348 8.297 -4.411 No H/Q in entry = 7 In of MODEL 19 1 H GLY 44 H GLY 44 10.865 6.890 -1.189 2 HA3 GLY 44 HA2 GLY 44 10.026 6.295 1.563 3 HA2 GLY 44 HA3 GLY 44 11.508 5.582 0.944 No H/Q in entry = 3 In of MODEL 19 1 H ASN 45 H ASN 45 13.303 6.630 1.444 2 HA ASN 45 HA ASN 45 14.767 8.276 2.005 3 HB2 ASN 45 HB2 ASN 45 12.799 9.665 0.286 4 HB3 ASN 45 HB3 ASN 45 13.785 10.703 1.311 5 HD21 ASN 45 HD21 ASN 45 13.632 8.960 -1.556 6 HD22 ASN 45 HD22 ASN 45 15.292 9.085 -2.018 No H/Q in entry = 6 In of MODEL 19 1 H GLY 46 H GLY 46 11.816 10.214 2.379 2 HA3 GLY 46 HA2 GLY 46 12.597 10.839 5.106 3 HA2 GLY 46 HA3 GLY 46 11.266 11.556 4.211 No H/Q in entry = 3 In of MODEL 20 1 H1 ALA 1 H1 ALA 1 -18.381 -4.913 8.349 2 H2 ALA 1 H3 ALA 1 -19.400 -5.523 9.584 3 H3 ALA 1 H2 ALA 1 -17.728 -5.287 9.891 4 HA ALA 1 HA ALA 1 -18.010 -7.542 9.596 5 HB1 ALA 1 HB1 ALA 1 -19.700 -6.739 7.247 6 HB3 ALA 1 HB2 ALA 1 -20.150 -7.714 8.647 7 HB2 ALA 1 HB3 ALA 1 -19.058 -8.372 7.428 No H/Q in entry = 7 In of MODEL 20 1 H MET 2 H MET 2 -17.824 -5.935 6.417 2 HA MET 2 HA MET 2 -15.112 -7.037 6.125 3 HB2 MET 2 HB2 MET 2 -16.921 -6.025 3.930 4 HB3 MET 2 HB3 MET 2 -15.422 -6.924 3.742 5 HG2 MET 2 HG2 MET 2 -17.013 -8.540 3.376 6 HG3 MET 2 HG3 MET 2 -16.640 -8.767 5.083 7 HE3 MET 2 HE1 MET 2 -19.995 -6.403 3.304 8 HE2 MET 2 HE2 MET 2 -20.160 -8.090 2.815 9 HE1 MET 2 HE3 MET 2 -18.663 -7.218 2.484 No H/Q in entry = 9 In of MODEL 20 1 H ASP 3 H ASP 3 -13.668 -5.559 6.758 2 HA ASP 3 HA ASP 3 -14.093 -2.751 6.019 3 HB2 ASP 3 HB2 ASP 3 -13.609 -3.466 8.435 4 HB3 ASP 3 HB3 ASP 3 -11.965 -3.779 7.889 No H/Q in entry = 4 In of MODEL 20 1 H CYS 4 H CYS 4 -13.385 -4.392 3.932 2 HA CYS 4 HA CYS 4 -10.516 -4.217 3.540 3 HB2 CYS 4 HB2 CYS 4 -12.573 -5.063 1.503 4 HB3 CYS 4 HB3 CYS 4 -10.858 -5.456 1.535 No H/Q in entry = 4 In of MODEL 20 1 H THR 5 H THR 5 -9.947 -3.493 1.145 2 HA THR 5 HA THR 5 -11.418 -1.275 0.110 3 HB THR 5 HB THR 5 -8.814 -0.699 1.539 4 HG1 THR 5 HG1 THR 5 -11.430 0.260 2.057 5 HG21 THR 5 HG21 THR 5 -10.536 1.017 -0.208 6 HG23 THR 5 HG22 THR 5 -8.794 0.753 -0.284 7 HG22 THR 5 HG23 THR 5 -9.486 1.702 1.032 No H/Q in entry = 7 In of MODEL 20 1 H THR 6 H THR 6 -11.039 -3.068 -1.508 2 HA THR 6 HA THR 6 -8.716 -3.864 -2.640 3 HB THR 6 HB THR 6 -10.073 -3.613 -4.898 4 HG1 THR 6 HG1 THR 6 -12.101 -3.053 -4.670 5 HG22 THR 6 HG21 THR 6 -11.689 -5.423 -3.451 6 HG21 THR 6 HG22 THR 6 -10.040 -5.559 -2.838 7 HG23 THR 6 HG23 THR 6 -10.362 -5.773 -4.559 No H/Q in entry = 7 In of MODEL 20 1 H GLY 7 H GLY 7 -6.963 -2.690 -3.034 2 HA3 GLY 7 HA2 GLY 7 -7.126 -0.540 -4.981 3 HA2 GLY 7 HA3 GLY 7 -6.560 -0.070 -3.385 No H/Q in entry = 3 In of MODEL 20 1 HA PRO 8 HA PRO 8 -2.821 -1.378 -5.726 2 HB2 PRO 8 HB2 PRO 8 -1.236 0.661 -4.992 3 HB3 PRO 8 HB3 PRO 8 -2.429 0.830 -6.286 4 HG2 PRO 8 HG2 PRO 8 -2.604 1.697 -3.425 5 HG3 PRO 8 HG3 PRO 8 -3.090 2.571 -4.890 6 HD2 PRO 8 HD2 PRO 8 -4.841 1.214 -3.286 7 HD3 PRO 8 HD3 PRO 8 -5.101 1.475 -5.021 No H/Q in entry = 7 In of MODEL 20 1 H CYS 9 H CYS 9 -3.421 -0.622 -2.381 2 HA CYS 9 HA CYS 9 -1.219 -2.419 -1.630 3 HB2 CYS 9 HB2 CYS 9 -0.513 -0.102 -1.193 4 HB3 CYS 9 HB3 CYS 9 -1.943 0.145 -0.197 No H/Q in entry = 4 In of MODEL 20 1 H CYS 10 H CYS 10 -3.551 -3.570 -1.865 2 HA CYS 10 HA CYS 10 -4.609 -3.751 0.874 3 HB2 CYS 10 HB2 CYS 10 -6.053 -2.925 -1.291 4 HB3 CYS 10 HB3 CYS 10 -6.390 -4.652 -1.288 No H/Q in entry = 4 In of MODEL 20 1 H ARG 11 H ARG 11 -3.436 -5.480 1.572 2 HA ARG 11 HA ARG 11 -2.768 -7.743 0.064 3 HB2 ARG 11 HB2 ARG 11 -1.785 -7.010 2.286 4 HB3 ARG 11 HB3 ARG 11 -3.201 -7.720 3.049 5 HG2 ARG 11 HG2 ARG 11 -2.510 -9.845 2.680 6 HG3 ARG 11 HG3 ARG 11 -1.693 -9.435 1.170 7 HD2 ARG 11 HD2 ARG 11 0.152 -8.470 2.364 8 HD3 ARG 11 HD3 ARG 11 -0.691 -8.650 3.902 9 HE ARG 11 HE ARG 11 0.764 -10.675 2.474 10 HH11 ARG 11 HH11 ARG 11 -1.758 -10.079 4.811 11 HH12 ARG 11 HH12 ARG 11 -1.605 -11.633 5.558 12 HH21 ARG 11 HH21 ARG 11 0.967 -12.720 3.455 13 HH22 ARG 11 HH22 ARG 11 -0.058 -13.133 4.789 No H/Q in entry = 13 In of MODEL 20 1 H GLN 12 H GLN 12 -4.650 -8.358 -1.075 2 HA GLN 12 HA GLN 12 -6.406 -9.753 -1.462 3 HB2 GLN 12 HB2 GLN 12 -5.131 -11.125 0.349 4 HB3 GLN 12 HB3 GLN 12 -6.438 -10.613 1.408 5 HG2 GLN 12 HG2 GLN 12 -7.940 -11.523 -0.544 6 HG3 GLN 12 HG3 GLN 12 -6.493 -12.455 -0.923 7 HE21 GLN 12 HE21 GLN 12 -7.175 -14.442 -0.344 8 HE22 GLN 12 HE22 GLN 12 -7.632 -14.887 1.262 No H/Q in entry = 8 In of MODEL 20 1 H CYS 13 H CYS 13 -6.873 -8.708 1.900 2 HA CYS 13 HA CYS 13 -9.143 -7.081 1.111 3 HB2 CYS 13 HB2 CYS 13 -9.595 -9.692 1.915 4 HB3 CYS 13 HB3 CYS 13 -9.862 -8.764 3.387 No H/Q in entry = 4 In of MODEL 20 1 H LYS 14 H LYS 14 -6.410 -6.880 2.458 2 HA LYS 14 HA LYS 14 -7.245 -4.996 4.478 3 HB2 LYS 14 HB2 LYS 14 -5.838 -7.558 5.157 4 HB3 LYS 14 HB3 LYS 14 -5.535 -6.110 6.108 5 HG2 LYS 14 HG2 LYS 14 -8.020 -5.955 6.465 6 HG3 LYS 14 HG3 LYS 14 -8.141 -7.559 5.738 7 HD2 LYS 14 HD2 LYS 14 -6.136 -7.289 7.878 8 HD3 LYS 14 HD3 LYS 14 -7.816 -7.107 8.388 9 HE2 LYS 14 HE2 LYS 14 -8.061 -9.277 6.837 10 HE3 LYS 14 HE3 LYS 14 -6.386 -9.480 7.348 11 HZ3 LYS 14 HZ1 LYS 14 -7.057 -9.453 9.622 12 HZ2 LYS 14 HZ2 LYS 14 -8.032 -10.575 8.815 13 HZ1 LYS 14 HZ3 LYS 14 -8.651 -9.054 9.219 No H/Q in entry = 13 In of MODEL 20 1 H LEU 15 H LEU 15 -5.982 -3.271 4.289 2 HA LEU 15 HA LEU 15 -4.002 -2.904 2.482 3 HB2 LEU 15 HB2 LEU 15 -3.097 -1.125 4.182 4 HB3 LEU 15 HB3 LEU 15 -4.634 -0.911 3.374 5 HG LEU 15 HG LEU 15 -4.457 -0.387 5.890 6 HD11 LEU 15 HD11 LEU 15 -6.543 -1.147 4.245 7 HD13 LEU 15 HD12 LEU 15 -6.671 -0.366 5.820 8 HD12 LEU 15 HD13 LEU 15 -6.762 -2.123 5.697 9 HD22 LEU 15 HD21 LEU 15 -4.877 -2.249 7.387 10 HD21 LEU 15 HD22 LEU 15 -3.344 -2.464 6.545 11 HD23 LEU 15 HD23 LEU 15 -4.761 -3.383 6.043 No H/Q in entry = 11 In of MODEL 20 1 H LYS 16 H LYS 16 -1.914 -3.366 2.226 2 HA LYS 16 HA LYS 16 -0.679 -5.370 3.693 3 HB2 LYS 16 HB2 LYS 16 0.836 -3.260 2.161 4 HB3 LYS 16 HB3 LYS 16 1.284 -4.940 2.419 5 HG2 LYS 16 HG2 LYS 16 -0.897 -5.456 1.113 6 HG3 LYS 16 HG3 LYS 16 -0.741 -3.790 0.554 7 HD2 LYS 16 HD2 LYS 16 1.366 -4.226 -0.440 8 HD3 LYS 16 HD3 LYS 16 1.501 -5.790 0.366 9 HE2 LYS 16 HE2 LYS 16 -0.799 -6.159 -0.974 10 HE3 LYS 16 HE3 LYS 16 -0.001 -5.020 -2.059 11 HZ3 LYS 16 HZ1 LYS 16 0.595 -7.189 -2.745 12 HZ2 LYS 16 HZ2 LYS 16 0.999 -7.668 -1.174 13 HZ1 LYS 16 HZ3 LYS 16 1.962 -6.540 -1.987 No H/Q in entry = 13 In of MODEL 20 1 HA PRO 17 HA PRO 17 1.242 -3.566 7.222 2 HB2 PRO 17 HB2 PRO 17 3.926 -4.490 6.452 3 HB3 PRO 17 HB3 PRO 17 2.924 -4.973 7.822 4 HG2 PRO 17 HG2 PRO 17 3.375 -6.611 5.736 5 HG3 PRO 17 HG3 PRO 17 1.839 -6.613 6.622 6 HD2 PRO 17 HD2 PRO 17 2.504 -5.379 3.977 7 HD3 PRO 17 HD3 PRO 17 1.033 -6.236 4.484 No H/Q in entry = 7 In of MODEL 20 1 H ALA 18 H ALA 18 2.143 -1.670 7.867 2 HA ALA 18 HA ALA 18 2.803 0.302 6.002 3 HB1 ALA 18 HB1 ALA 18 3.879 0.554 8.755 4 HB2 ALA 18 HB2 ALA 18 2.133 0.394 8.570 5 HB3 ALA 18 HB3 ALA 18 2.986 1.718 7.776 No H/Q in entry = 5 In of MODEL 20 1 H GLY 19 H GLY 19 4.760 1.233 5.373 2 HA3 GLY 19 HA2 GLY 19 7.038 1.373 5.009 3 HA2 GLY 19 HA3 GLY 19 7.278 0.235 6.327 No H/Q in entry = 3 In of MODEL 20 1 H THR 20 H THR 20 5.081 -0.716 3.868 2 HA THR 20 HA THR 20 7.143 -2.471 2.703 3 HB THR 20 HB THR 20 4.207 -3.048 3.154 4 HG1 THR 20 HG1 THR 20 6.569 -3.970 4.401 5 HG22 THR 20 HG21 THR 20 5.975 -5.271 2.480 6 HG21 THR 20 HG22 THR 20 5.695 -4.135 1.160 7 HG23 THR 20 HG23 THR 20 4.329 -4.921 1.953 No H/Q in entry = 7 In of MODEL 20 1 H THR 21 H THR 21 7.497 -2.198 0.597 2 HA THR 21 HA THR 21 6.247 -0.263 -0.956 3 HB THR 21 HB THR 21 7.244 -2.314 -2.683 4 HG1 THR 21 HG1 THR 21 9.139 -2.832 -1.764 5 HG22 THR 21 HG21 THR 21 9.263 -0.484 -2.435 6 HG21 THR 21 HG22 THR 21 7.827 0.451 -2.013 7 HG23 THR 21 HG23 THR 21 7.910 -0.388 -3.563 No H/Q in entry = 7 In of MODEL 20 1 H CYS 22 H CYS 22 4.344 -0.166 -1.924 2 HA CYS 22 HA CYS 22 2.840 -2.664 -2.298 3 HB2 CYS 22 HB2 CYS 22 0.834 -1.139 -2.361 4 HB3 CYS 22 HB3 CYS 22 1.681 -1.198 -0.820 No H/Q in entry = 4 In of MODEL 20 1 H TRP 23 H TRP 23 4.107 0.138 -3.927 2 HA TRP 23 HA TRP 23 2.742 -0.657 -6.395 3 HB2 TRP 23 HB2 TRP 23 3.021 1.828 -5.317 4 HB3 TRP 23 HB3 TRP 23 4.372 1.793 -6.445 5 HD1 TRP 23 HD1 TRP 23 2.155 -0.272 -8.232 6 HE1 TRP 23 HE1 TRP 23 0.639 1.025 -9.857 7 HE3 TRP 23 HE3 TRP 23 2.755 4.425 -6.318 8 HZ2 TRP 23 HZ2 TRP 23 -0.192 3.687 -10.271 9 HZ3 TRP 23 HZ3 TRP 23 1.567 6.296 -7.390 10 HH2 TRP 23 HH2 TRP 23 0.128 5.931 -9.328 No H/Q in entry = 10 In of MODEL 20 1 H LYS 24 H LYS 24 5.895 0.862 -5.824 2 HA LYS 24 HA LYS 24 7.945 0.473 -6.739 3 HB2 LYS 24 HB2 LYS 24 7.648 -1.570 -5.310 4 HB3 LYS 24 HB3 LYS 24 7.086 -2.421 -6.742 5 HG2 LYS 24 HG2 LYS 24 9.228 -3.018 -6.963 6 HG3 LYS 24 HG3 LYS 24 9.441 -1.396 -7.625 7 HD2 LYS 24 HD2 LYS 24 10.355 -0.574 -5.659 8 HD3 LYS 24 HD3 LYS 24 9.633 -1.848 -4.674 9 HE2 LYS 24 HE2 LYS 24 11.150 -3.470 -5.858 10 HE3 LYS 24 HE3 LYS 24 11.967 -2.076 -6.564 11 HZ3 LYS 24 HZ1 LYS 24 12.827 -1.445 -4.548 12 HZ2 LYS 24 HZ2 LYS 24 12.852 -3.128 -4.384 13 HZ1 LYS 24 HZ3 LYS 24 11.625 -2.226 -3.647 No H/Q in entry = 13 In of MODEL 20 1 H THR 25 H THR 25 5.812 1.091 -8.548 2 HA THR 25 HA THR 25 5.656 -0.511 -10.809 3 HB THR 25 HB THR 25 4.243 1.486 -10.383 4 HG1 THR 25 HG1 THR 25 3.873 1.420 -12.431 5 HG23 THR 25 HG21 THR 25 5.017 3.545 -10.189 6 HG22 THR 25 HG22 THR 25 5.952 3.403 -11.678 7 HG21 THR 25 HG23 THR 25 6.637 2.854 -10.150 No H/Q in entry = 7 In of MODEL 20 1 H SER 26 H SER 26 6.493 0.400 -13.025 2 HA SER 26 HA SER 26 9.218 -0.203 -13.158 3 HB2 SER 26 HB2 SER 26 7.511 1.237 -15.198 4 HB3 SER 26 HB3 SER 26 9.073 0.483 -15.516 5 HG SER 26 HG SER 26 8.194 -1.494 -15.216 No H/Q in entry = 5 In of MODEL 20 1 H VAL 27 H VAL 27 7.654 2.837 -12.562 2 HA VAL 27 HA VAL 27 10.245 4.093 -12.241 3 HB VAL 27 HB VAL 27 8.244 5.362 -14.113 4 HG11 VAL 27 HG11 VAL 27 10.819 6.198 -12.915 5 HG13 VAL 27 HG12 VAL 27 9.408 7.158 -13.358 6 HG12 VAL 27 HG13 VAL 27 10.540 6.629 -14.602 7 HG22 VAL 27 HG21 VAL 27 9.157 3.434 -15.221 8 HG21 VAL 27 HG22 VAL 27 10.794 3.875 -14.732 9 HG23 VAL 27 HG23 VAL 27 9.918 4.879 -15.887 No H/Q in entry = 9 In of MODEL 20 1 H SER 28 H SER 28 8.490 3.479 -10.265 2 HA SER 28 HA SER 28 8.186 5.847 -8.865 3 HB2 SER 28 HB2 SER 28 6.043 5.418 -10.752 4 HB3 SER 28 HB3 SER 28 5.415 5.396 -9.105 5 HG SER 28 HG SER 28 6.291 7.424 -8.770 No H/Q in entry = 5 In of MODEL 20 1 H SER 29 H SER 29 9.032 4.420 -7.307 2 HA SER 29 HA SER 29 7.282 2.271 -6.373 3 HB2 SER 29 HB2 SER 29 9.965 2.912 -5.176 4 HB3 SER 29 HB3 SER 29 9.138 1.358 -5.278 5 HG SER 29 HG SER 29 10.223 1.044 -7.036 No H/Q in entry = 5 In of MODEL 20 1 H HIS 30 H HIS 30 5.941 2.565 -4.739 2 HA HIS 30 HA HIS 30 6.468 4.777 -2.867 3 HB2 HIS 30 HB2 HIS 30 3.785 3.637 -3.678 4 HB3 HIS 30 HB3 HIS 30 4.052 4.998 -2.591 5 HD1 HIS 30 HD1 HIS 30 3.141 6.927 -3.880 6 HD2 HIS 30 HD2 HIS 30 5.640 4.538 -6.184 7 HE1 HIS 30 HE1 HIS 30 3.409 8.145 -6.063 8 HE2 HIS 30 HE2 HIS 30 4.997 6.724 -7.408 No H/Q in entry = 8 In of MODEL 20 1 H TYR 31 H TYR 31 5.302 4.443 -0.716 2 HA TYR 31 HA TYR 31 5.503 1.622 0.107 3 HB2 TYR 31 HB2 TYR 31 6.715 4.071 1.317 4 HB3 TYR 31 HB3 TYR 31 6.224 2.756 2.379 5 HD1 TYR 31 HD1 TYR 31 7.389 0.635 2.353 6 HD2 TYR 31 HD2 TYR 31 8.549 3.783 -0.261 7 HE1 TYR 31 HE1 TYR 31 9.495 -0.541 1.885 8 HE2 TYR 31 HE2 TYR 31 10.659 2.617 -0.740 9 HH TYR 31 HH TYR 31 11.217 -0.630 0.186 No H/Q in entry = 9 In of MODEL 20 1 H CYS 32 H CYS 32 4.191 0.990 1.892 2 HA CYS 32 HA CYS 32 1.725 2.543 2.056 3 HB2 CYS 32 HB2 CYS 32 2.210 -0.173 1.819 4 HB3 CYS 32 HB3 CYS 32 1.764 0.012 3.511 No H/Q in entry = 4 In of MODEL 20 1 H THR 33 H THR 33 0.652 2.803 4.143 2 HA THR 33 HA THR 33 2.605 3.178 6.317 3 HB THR 33 HB THR 33 1.452 5.109 7.021 4 HG1 THR 33 HG1 THR 33 -0.637 4.891 6.963 5 HG21 THR 33 HG21 THR 33 1.300 5.152 4.017 6 HG23 THR 33 HG22 THR 33 2.702 5.583 4.996 7 HG22 THR 33 HG23 THR 33 1.236 6.560 5.077 No H/Q in entry = 7 In of MODEL 20 1 H GLY 34 H GLY 34 0.821 0.837 5.611 2 HA3 GLY 34 HA2 GLY 34 -0.552 -0.666 6.680 3 HA2 GLY 34 HA3 GLY 34 0.246 -0.096 8.137 No H/Q in entry = 3 In of MODEL 20 1 H ARG 35 H ARG 35 -1.645 2.089 6.203 2 HA ARG 35 HA ARG 35 -3.694 2.105 8.316 3 HB2 ARG 35 HB2 ARG 35 -2.577 4.314 6.608 4 HB3 ARG 35 HB3 ARG 35 -4.115 4.482 7.443 5 HG2 ARG 35 HG2 ARG 35 -1.538 3.803 8.836 6 HG3 ARG 35 HG3 ARG 35 -2.139 5.450 8.631 7 HD2 ARG 35 HD2 ARG 35 -4.286 4.614 9.733 8 HD3 ARG 35 HD3 ARG 35 -3.352 3.194 10.202 9 HE ARG 35 HE ARG 35 -2.368 4.448 11.830 10 HH11 ARG 35 HH11 ARG 35 -3.707 6.611 9.441 11 HH12 ARG 35 HH12 ARG 35 -3.343 8.040 10.349 12 HH21 ARG 35 HH21 ARG 35 -1.890 6.327 13.026 13 HH22 ARG 35 HH22 ARG 35 -2.311 7.879 12.384 No H/Q in entry = 13 In of MODEL 20 1 H SER 36 H SER 36 -3.483 3.249 4.965 2 HA SER 36 HA SER 36 -6.137 2.080 4.478 3 HB2 SER 36 HB2 SER 36 -4.761 4.147 2.759 4 HB3 SER 36 HB3 SER 36 -6.470 3.713 2.776 5 HG SER 36 HG SER 36 -5.034 4.989 4.867 No H/Q in entry = 5 In of MODEL 20 1 H CYS 37 H CYS 37 -6.445 1.463 2.071 2 HA CYS 37 HA CYS 37 -4.306 -0.401 1.429 3 HB2 CYS 37 HB2 CYS 37 -7.171 -0.136 0.578 4 HB3 CYS 37 HB3 CYS 37 -6.058 -1.135 -0.350 No H/Q in entry = 4 In of MODEL 20 1 H GLU 38 H GLU 38 -4.648 2.690 0.795 2 HA GLU 38 HA GLU 38 -3.989 2.523 -2.062 3 HB2 GLU 38 HB2 GLU 38 -4.275 5.037 -1.975 4 HB3 GLU 38 HB3 GLU 38 -5.732 4.093 -1.695 5 HG2 GLU 38 HG2 GLU 38 -5.600 4.477 0.666 6 HG3 GLU 38 HG3 GLU 38 -4.032 5.265 0.492 No H/Q in entry = 6 In of MODEL 20 1 H CYS 39 H CYS 39 -2.120 3.545 -2.879 2 HA CYS 39 HA CYS 39 0.065 3.639 -0.952 3 HB2 CYS 39 HB2 CYS 39 0.122 3.727 -3.975 4 HB3 CYS 39 HB3 CYS 39 1.532 3.622 -2.928 No H/Q in entry = 4 In of MODEL 20 1 HA PRO 40 HA PRO 40 -0.234 8.125 -0.918 2 HB2 PRO 40 HB2 PRO 40 2.044 8.535 0.542 3 HB3 PRO 40 HB3 PRO 40 0.484 8.111 1.255 4 HG2 PRO 40 HG2 PRO 40 2.823 6.352 0.628 5 HG3 PRO 40 HG3 PRO 40 1.779 6.359 2.062 6 HD2 PRO 40 HD2 PRO 40 1.477 4.548 0.097 7 HD3 PRO 40 HD3 PRO 40 0.087 5.198 0.991 No H/Q in entry = 7 In of MODEL 20 1 H SER 41 H SER 41 1.108 9.928 -1.642 2 HA SER 41 HA SER 41 2.665 9.203 -3.958 3 HB2 SER 41 HB2 SER 41 2.903 11.817 -4.031 4 HB3 SER 41 HB3 SER 41 1.351 11.069 -4.404 5 HG SER 41 HG SER 41 0.567 12.164 -2.807 No H/Q in entry = 5 In of MODEL 20 1 H TYR 42 H TYR 42 4.094 8.114 -2.109 2 HA TYR 42 HA TYR 42 6.298 9.990 -1.567 3 HB2 TYR 42 HB2 TYR 42 4.974 7.995 0.179 4 HB3 TYR 42 HB3 TYR 42 6.727 8.106 0.303 5 HD1 TYR 42 HD1 TYR 42 7.768 10.312 0.886 6 HD2 TYR 42 HD2 TYR 42 3.577 9.640 1.136 7 HE1 TYR 42 HE1 TYR 42 7.547 12.283 2.335 8 HE2 TYR 42 HE2 TYR 42 3.338 11.608 2.586 9 HH TYR 42 HH TYR 42 5.076 13.936 2.830 No H/Q in entry = 9 In of MODEL 20 1 HA PRO 43 HA PRO 43 8.243 6.925 -4.294 2 HB2 PRO 43 HB2 PRO 43 10.411 8.438 -4.881 3 HB3 PRO 43 HB3 PRO 43 8.845 8.673 -5.668 4 HG2 PRO 43 HG2 PRO 43 10.063 10.187 -3.385 5 HG3 PRO 43 HG3 PRO 43 9.210 10.810 -4.810 6 HD2 PRO 43 HD2 PRO 43 8.014 10.554 -2.398 7 HD3 PRO 43 HD3 PRO 43 7.132 10.347 -3.924 No H/Q in entry = 7 In of MODEL 20 1 H GLY 44 H GLY 44 9.430 8.516 -1.441 2 HA3 GLY 44 HA2 GLY 44 11.602 6.540 -1.202 3 HA2 GLY 44 HA3 GLY 44 11.538 8.079 -0.356 No H/Q in entry = 3 In of MODEL 20 1 H ASN 45 H ASN 45 9.929 8.330 1.338 2 HA ASN 45 HA ASN 45 8.904 7.662 3.254 3 HB2 ASN 45 HB2 ASN 45 7.636 6.300 1.287 4 HB3 ASN 45 HB3 ASN 45 8.234 4.958 2.258 5 HD21 ASN 45 HD21 ASN 45 5.629 6.767 1.765 6 HD22 ASN 45 HD22 ASN 45 4.921 6.754 3.341 No H/Q in entry = 6 In of MODEL 20 1 H GLY 46 H GLY 46 10.688 7.532 4.578 2 HA3 GLY 46 HA2 GLY 46 11.329 4.955 5.603 3 HA2 GLY 46 HA3 GLY 46 12.647 5.578 4.622 No H/Q in entry = 3 In of MODEL 21 1 H1 ALA 1 H3 ALA 1 -17.855 -8.008 7.699 2 H2 ALA 1 H2 ALA 1 -16.849 -7.502 8.994 3 H3 ALA 1 H1 ALA 1 -18.245 -8.449 9.308 4 HA ALA 1 HA ALA 1 -19.671 -6.762 8.904 5 HB3 ALA 1 HB1 ALA 1 -18.887 -6.107 10.932 6 HB2 ALA 1 HB2 ALA 1 -18.397 -4.696 9.994 7 HB1 ALA 1 HB3 ALA 1 -17.223 -5.958 10.366 No H/Q in entry = 7 In of MODEL 21 1 H MET 2 H MET 2 -16.450 -5.689 7.823 2 HA MET 2 HA MET 2 -17.763 -3.904 5.893 3 HB2 MET 2 HB2 MET 2 -14.946 -3.930 6.984 4 HB3 MET 2 HB3 MET 2 -15.483 -2.865 5.692 5 HG2 MET 2 HG2 MET 2 -17.132 -1.873 7.204 6 HG3 MET 2 HG3 MET 2 -16.570 -2.929 8.498 7 HE2 MET 2 HE1 MET 2 -13.179 -1.542 9.517 8 HE1 MET 2 HE2 MET 2 -13.629 -3.022 8.669 9 HE3 MET 2 HE3 MET 2 -14.607 -2.446 10.019 No H/Q in entry = 9 In of MODEL 21 1 H ASP 3 H ASP 3 -16.247 -3.592 3.863 2 HA ASP 3 HA ASP 3 -16.175 -6.164 2.568 3 HB2 ASP 3 HB2 ASP 3 -15.844 -3.324 1.693 4 HB3 ASP 3 HB3 ASP 3 -15.250 -4.609 0.646 No H/Q in entry = 4 In of MODEL 21 1 H CYS 4 H CYS 4 -14.187 -6.373 0.936 2 HA CYS 4 HA CYS 4 -11.858 -6.629 2.657 3 HB2 CYS 4 HB2 CYS 4 -12.570 -7.682 -0.069 4 HB3 CYS 4 HB3 CYS 4 -10.924 -7.782 0.547 No H/Q in entry = 4 In of MODEL 21 1 H THR 5 H THR 5 -9.932 -5.613 2.381 2 HA THR 5 HA THR 5 -9.877 -3.064 1.226 3 HB THR 5 HB THR 5 -7.227 -4.201 1.414 4 HG1 THR 5 HG1 THR 5 -7.349 -5.330 3.170 5 HG21 THR 5 HG21 THR 5 -8.363 -1.814 2.007 6 HG23 THR 5 HG22 THR 5 -6.769 -2.336 2.552 7 HG22 THR 5 HG23 THR 5 -8.167 -2.517 3.612 No H/Q in entry = 7 In of MODEL 21 1 H THR 6 H THR 6 -9.603 -2.403 -0.810 2 HA THR 6 HA THR 6 -8.219 -4.173 -2.701 3 HB THR 6 HB THR 6 -9.936 -3.421 -4.432 4 HG1 THR 6 HG1 THR 6 -11.405 -2.811 -2.085 5 HG23 THR 6 HG21 THR 6 -11.707 -4.925 -2.824 6 HG21 THR 6 HG22 THR 6 -10.075 -5.537 -2.555 7 HG22 THR 6 HG23 THR 6 -10.731 -5.463 -4.191 No H/Q in entry = 7 In of MODEL 21 1 H GLY 7 H GLY 7 -6.826 -3.177 -4.046 2 HA3 GLY 7 HA2 GLY 7 -6.754 -0.891 -5.346 3 HA2 GLY 7 HA3 GLY 7 -6.502 -0.286 -3.717 No H/Q in entry = 3 In of MODEL 21 1 HA PRO 8 HA PRO 8 -2.317 -1.190 -5.388 2 HB2 PRO 8 HB2 PRO 8 -1.099 0.999 -4.392 3 HB3 PRO 8 HB3 PRO 8 -2.040 1.043 -5.888 4 HG2 PRO 8 HG2 PRO 8 -2.822 1.897 -3.132 5 HG3 PRO 8 HG3 PRO 8 -3.141 2.692 -4.683 6 HD2 PRO 8 HD2 PRO 8 -4.980 1.161 -3.358 7 HD3 PRO 8 HD3 PRO 8 -4.967 1.378 -5.119 No H/Q in entry = 7 In of MODEL 21 1 H CYS 9 H CYS 9 -3.145 -0.013 -2.126 2 HA CYS 9 HA CYS 9 -0.983 -1.699 -1.054 3 HB2 CYS 9 HB2 CYS 9 -0.830 0.696 -0.476 4 HB3 CYS 9 HB3 CYS 9 -2.410 0.609 0.281 No H/Q in entry = 4 In of MODEL 21 1 H CYS 10 H CYS 10 -3.091 -3.164 -1.764 2 HA CYS 10 HA CYS 10 -4.353 -3.817 0.813 3 HB2 CYS 10 HB2 CYS 10 -5.643 -3.718 -1.911 4 HB3 CYS 10 HB3 CYS 10 -6.349 -4.596 -0.558 No H/Q in entry = 4 In of MODEL 21 1 H ARG 11 H ARG 11 -3.978 -5.824 1.461 2 HA ARG 11 HA ARG 11 -2.739 -7.702 -0.388 3 HB2 ARG 11 HB2 ARG 11 -1.894 -7.201 1.983 4 HB3 ARG 11 HB3 ARG 11 -3.251 -8.167 2.544 5 HG2 ARG 11 HG2 ARG 11 -2.343 -10.122 1.820 6 HG3 ARG 11 HG3 ARG 11 -1.473 -9.355 0.490 7 HD2 ARG 11 HD2 ARG 11 -0.233 -8.221 2.600 8 HD3 ARG 11 HD3 ARG 11 -0.668 -9.782 3.295 9 HE ARG 11 HE ARG 11 0.448 -10.446 0.920 10 HH11 ARG 11 HH11 ARG 11 1.504 -8.460 3.588 11 HH12 ARG 11 HH12 ARG 11 3.184 -8.790 3.331 12 HH21 ARG 11 HH21 ARG 11 2.657 -10.880 0.580 13 HH22 ARG 11 HH22 ARG 11 3.840 -10.163 1.623 No H/Q in entry = 13 In of MODEL 21 1 H GLN 12 H GLN 12 -4.933 -7.765 -1.497 2 HA GLN 12 HA GLN 12 -6.684 -9.069 -2.140 3 HB2 GLN 12 HB2 GLN 12 -5.066 -10.863 -0.991 4 HB3 GLN 12 HB3 GLN 12 -6.414 -10.959 0.133 5 HG2 GLN 12 HG2 GLN 12 -6.521 -11.421 -2.838 6 HG3 GLN 12 HG3 GLN 12 -6.628 -12.646 -1.575 7 HE21 GLN 12 HE21 GLN 12 -8.380 -10.863 -3.687 8 HE22 GLN 12 HE22 GLN 12 -9.918 -10.898 -2.901 No H/Q in entry = 8 In of MODEL 21 1 H CYS 13 H CYS 13 -6.651 -9.375 1.398 2 HA CYS 13 HA CYS 13 -9.101 -7.807 1.560 3 HB2 CYS 13 HB2 CYS 13 -9.749 -10.222 1.287 4 HB3 CYS 13 HB3 CYS 13 -8.923 -10.555 2.806 No H/Q in entry = 4 In of MODEL 21 1 H LYS 14 H LYS 14 -6.268 -7.519 2.413 2 HA LYS 14 HA LYS 14 -6.832 -6.746 5.153 3 HB2 LYS 14 HB2 LYS 14 -5.719 -9.172 4.864 4 HB3 LYS 14 HB3 LYS 14 -4.261 -8.190 4.813 5 HG2 LYS 14 HG2 LYS 14 -4.746 -7.261 6.973 6 HG3 LYS 14 HG3 LYS 14 -6.310 -8.076 7.015 7 HD2 LYS 14 HD2 LYS 14 -3.663 -9.508 6.848 8 HD3 LYS 14 HD3 LYS 14 -4.524 -9.197 8.357 9 HE2 LYS 14 HE2 LYS 14 -5.426 -11.222 7.968 10 HE3 LYS 14 HE3 LYS 14 -6.491 -10.324 6.889 11 HZ2 LYS 14 HZ1 LYS 14 -5.090 -12.433 6.117 12 HZ1 LYS 14 HZ2 LYS 14 -3.966 -11.222 5.756 13 HZ3 LYS 14 HZ3 LYS 14 -5.509 -11.177 5.064 No H/Q in entry = 13 In of MODEL 21 1 H LEU 15 H LEU 15 -6.120 -4.743 5.404 2 HA LEU 15 HA LEU 15 -4.773 -3.234 3.559 3 HB2 LEU 15 HB2 LEU 15 -5.806 -2.806 6.070 4 HB3 LEU 15 HB3 LEU 15 -4.096 -2.506 6.315 5 HG LEU 15 HG LEU 15 -5.353 -1.188 3.975 6 HD13 LEU 15 HD11 LEU 15 -6.827 0.069 5.064 7 HD12 LEU 15 HD12 LEU 15 -5.674 0.431 6.348 8 HD11 LEU 15 HD13 LEU 15 -6.651 -1.035 6.427 9 HD23 LEU 15 HD21 LEU 15 -3.738 0.329 5.886 10 HD22 LEU 15 HD22 LEU 15 -3.578 0.168 4.137 11 HD21 LEU 15 HD23 LEU 15 -2.917 -1.073 5.201 No H/Q in entry = 11 In of MODEL 21 1 H LYS 16 H LYS 16 -2.809 -3.404 2.712 2 HA LYS 16 HA LYS 16 -0.824 -5.131 3.468 3 HB2 LYS 16 HB2 LYS 16 -1.127 -3.109 1.540 4 HB3 LYS 16 HB3 LYS 16 0.372 -2.737 2.380 5 HG2 LYS 16 HG2 LYS 16 1.400 -4.674 1.691 6 HG3 LYS 16 HG3 LYS 16 -0.127 -5.522 1.444 7 HD2 LYS 16 HD2 LYS 16 -0.526 -3.788 -0.427 8 HD3 LYS 16 HD3 LYS 16 1.209 -3.489 -0.309 9 HE2 LYS 16 HE2 LYS 16 -0.052 -6.184 -0.800 10 HE3 LYS 16 HE3 LYS 16 0.620 -5.143 -2.054 11 HZ1 LYS 16 HZ1 LYS 16 2.321 -5.854 0.224 12 HZ3 LYS 16 HZ2 LYS 16 2.746 -5.553 -1.385 13 HZ2 LYS 16 HZ3 LYS 16 2.039 -7.030 -0.959 No H/Q in entry = 13 In of MODEL 21 1 HA PRO 17 HA PRO 17 0.995 -3.535 7.168 2 HB2 PRO 17 HB2 PRO 17 3.555 -4.441 6.861 3 HB3 PRO 17 HB3 PRO 17 2.205 -5.468 7.358 4 HG2 PRO 17 HG2 PRO 17 3.441 -5.137 4.653 5 HG3 PRO 17 HG3 PRO 17 2.906 -6.619 5.466 6 HD2 PRO 17 HD2 PRO 17 1.425 -5.423 3.560 7 HD3 PRO 17 HD3 PRO 17 0.683 -6.254 4.943 No H/Q in entry = 7 In of MODEL 21 1 H ALA 18 H ALA 18 2.183 -1.816 7.903 2 HA ALA 18 HA ALA 18 2.816 0.240 6.079 3 HB2 ALA 18 HB1 ALA 18 3.515 1.510 7.968 4 HB1 ALA 18 HB2 ALA 18 3.766 0.055 8.931 5 HB3 ALA 18 HB3 ALA 18 2.132 0.539 8.475 No H/Q in entry = 5 In of MODEL 21 1 H GLY 19 H GLY 19 4.986 1.344 6.007 2 HA3 GLY 19 HA2 GLY 19 7.186 1.279 5.348 3 HA2 GLY 19 HA3 GLY 19 7.395 0.086 6.622 No H/Q in entry = 3 In of MODEL 21 1 H THR 20 H THR 20 5.204 -0.479 3.982 2 HA THR 20 HA THR 20 7.147 -2.302 2.737 3 HB THR 20 HB THR 20 4.241 -2.897 3.334 4 HG1 THR 20 HG1 THR 20 6.644 -4.015 4.336 5 HG22 THR 20 HG21 THR 20 5.928 -5.103 2.462 6 HG21 THR 20 HG22 THR 20 5.630 -3.896 1.211 7 HG23 THR 20 HG23 THR 20 4.273 -4.686 2.015 No H/Q in entry = 7 In of MODEL 21 1 H THR 21 H THR 21 7.336 -2.022 0.607 2 HA THR 21 HA THR 21 6.115 0.027 -0.790 3 HB THR 21 HB THR 21 6.802 -2.151 -2.572 4 HG1 THR 21 HG1 THR 21 8.108 -2.994 -1.044 5 HG22 THR 21 HG21 THR 21 8.691 -0.551 -3.125 6 HG21 THR 21 HG22 THR 21 7.934 0.555 -1.978 7 HG23 THR 21 HG23 THR 21 7.044 0.015 -3.402 No H/Q in entry = 7 In of MODEL 21 1 H CYS 22 H CYS 22 4.010 0.275 -1.100 2 HA CYS 22 HA CYS 22 2.286 -2.028 -1.485 3 HB2 CYS 22 HB2 CYS 22 0.455 -0.342 -1.441 4 HB3 CYS 22 HB3 CYS 22 1.472 -0.307 -0.004 No H/Q in entry = 4 In of MODEL 21 1 H TRP 23 H TRP 23 3.326 0.838 -3.280 2 HA TRP 23 HA TRP 23 1.836 -0.018 -5.615 3 HB2 TRP 23 HB2 TRP 23 2.380 2.452 -4.678 4 HB3 TRP 23 HB3 TRP 23 3.701 2.268 -5.829 5 HD1 TRP 23 HD1 TRP 23 1.081 0.356 -7.349 6 HE1 TRP 23 HE1 TRP 23 -0.270 1.730 -9.052 7 HE3 TRP 23 HE3 TRP 23 2.584 5.043 -5.983 8 HZ2 TRP 23 HZ2 TRP 23 -0.650 4.436 -9.724 9 HZ3 TRP 23 HZ3 TRP 23 1.683 6.973 -7.214 10 HH2 TRP 23 HH2 TRP 23 0.101 6.674 -9.048 No H/Q in entry = 10 In of MODEL 21 1 H LYS 24 H LYS 24 5.207 0.906 -5.008 2 HA LYS 24 HA LYS 24 7.134 0.383 -6.112 3 HB2 LYS 24 HB2 LYS 24 7.681 -1.942 -6.098 4 HB3 LYS 24 HB3 LYS 24 6.686 -1.617 -4.688 5 HG2 LYS 24 HG2 LYS 24 5.301 -2.547 -7.136 6 HG3 LYS 24 HG3 LYS 24 6.297 -3.713 -6.268 7 HD2 LYS 24 HD2 LYS 24 4.610 -2.140 -4.493 8 HD3 LYS 24 HD3 LYS 24 3.681 -3.049 -5.686 9 HE2 LYS 24 HE2 LYS 24 3.999 -4.360 -3.662 10 HE3 LYS 24 HE3 LYS 24 4.842 -5.100 -5.023 11 HZ2 LYS 24 HZ1 LYS 24 5.912 -3.939 -2.594 12 HZ1 LYS 24 HZ2 LYS 24 6.760 -3.546 -4.004 13 HZ3 LYS 24 HZ3 LYS 24 6.537 -5.167 -3.576 No H/Q in entry = 13 In of MODEL 21 1 H THR 25 H THR 25 4.926 1.190 -7.823 2 HA THR 25 HA THR 25 4.702 -0.377 -10.131 3 HB THR 25 HB THR 25 4.629 2.640 -10.101 4 HG1 THR 25 HG1 THR 25 2.516 0.891 -9.404 5 HG22 THR 25 HG21 THR 25 2.891 0.724 -11.620 6 HG21 THR 25 HG22 THR 25 4.356 1.450 -12.282 7 HG23 THR 25 HG23 THR 25 3.003 2.475 -11.803 No H/Q in entry = 7 In of MODEL 21 1 H SER 26 H SER 26 5.830 -0.467 -12.039 2 HA SER 26 HA SER 26 8.576 -0.208 -12.025 3 HB2 SER 26 HB2 SER 26 8.486 -0.480 -14.454 4 HB3 SER 26 HB3 SER 26 7.316 -1.546 -13.677 5 HG SER 26 HG SER 26 6.800 0.931 -14.960 No H/Q in entry = 5 In of MODEL 21 1 H VAL 27 H VAL 27 6.167 2.210 -12.637 2 HA VAL 27 HA VAL 27 8.163 4.098 -13.641 3 HB VAL 27 HB VAL 27 6.005 3.979 -14.823 4 HG12 VAL 27 HG11 VAL 27 3.974 4.854 -13.742 5 HG11 VAL 27 HG12 VAL 27 4.845 4.952 -12.212 6 HG13 VAL 27 HG13 VAL 27 4.561 3.383 -12.966 7 HG23 VAL 27 HG21 VAL 27 6.171 6.632 -13.421 8 HG22 VAL 27 HG22 VAL 27 5.713 6.295 -15.091 9 HG21 VAL 27 HG23 VAL 27 7.391 6.107 -14.581 No H/Q in entry = 9 In of MODEL 21 1 H SER 28 H SER 28 6.344 3.337 -10.791 2 HA SER 28 HA SER 28 7.786 5.343 -9.298 3 HB2 SER 28 HB2 SER 28 5.471 6.234 -10.338 4 HB3 SER 28 HB3 SER 28 4.856 5.503 -8.855 5 HG SER 28 HG SER 28 5.932 7.853 -9.083 No H/Q in entry = 5 In of MODEL 21 1 H SER 29 H SER 29 8.318 4.517 -7.384 2 HA SER 29 HA SER 29 6.700 2.289 -6.330 3 HB2 SER 29 HB2 SER 29 9.659 2.856 -6.014 4 HB3 SER 29 HB3 SER 29 8.798 1.569 -5.169 5 HG SER 29 HG SER 29 9.888 1.420 -7.526 No H/Q in entry = 5 In of MODEL 21 1 H HIS 30 H HIS 30 5.553 2.782 -4.592 2 HA HIS 30 HA HIS 30 6.614 4.802 -2.725 3 HB2 HIS 30 HB2 HIS 30 3.690 4.293 -3.297 4 HB3 HIS 30 HB3 HIS 30 4.373 5.585 -2.314 5 HD1 HIS 30 HD1 HIS 30 3.851 7.658 -3.577 6 HD2 HIS 30 HD2 HIS 30 5.321 4.659 -6.047 7 HE1 HIS 30 HE1 HIS 30 4.102 8.715 -5.846 8 HE2 HIS 30 HE2 HIS 30 5.140 6.928 -7.273 No H/Q in entry = 8 In of MODEL 21 1 H TYR 31 H TYR 31 6.200 4.498 -0.513 2 HA TYR 31 HA TYR 31 5.719 1.702 0.218 3 HB2 TYR 31 HB2 TYR 31 7.250 3.953 1.418 4 HB3 TYR 31 HB3 TYR 31 6.533 2.790 2.529 5 HD1 TYR 31 HD1 TYR 31 8.003 1.179 3.253 6 HD2 TYR 31 HD2 TYR 31 8.360 2.614 -0.736 7 HE1 TYR 31 HE1 TYR 31 9.894 -0.348 2.879 8 HE2 TYR 31 HE2 TYR 31 10.251 1.090 -1.121 9 HH TYR 31 HH TYR 31 11.106 -1.061 -0.172 No H/Q in entry = 9 In of MODEL 21 1 H CYS 32 H CYS 32 4.388 1.222 2.103 2 HA CYS 32 HA CYS 32 2.122 3.075 2.275 3 HB2 CYS 32 HB2 CYS 32 2.116 0.420 1.725 4 HB3 CYS 32 HB3 CYS 32 1.879 0.384 3.469 No H/Q in entry = 4 In of MODEL 21 1 H THR 33 H THR 33 0.931 2.930 4.444 2 HA THR 33 HA THR 33 2.882 2.988 6.650 3 HB THR 33 HB THR 33 1.970 4.968 7.516 4 HG1 THR 33 HG1 THR 33 -0.188 4.729 5.695 5 HG22 THR 33 HG21 THR 33 1.757 5.360 4.541 6 HG21 THR 33 HG22 THR 33 3.247 5.450 5.482 7 HG23 THR 33 HG23 THR 33 1.956 6.621 5.758 No H/Q in entry = 7 In of MODEL 21 1 H GLY 34 H GLY 34 0.790 1.010 5.611 2 HA3 GLY 34 HA2 GLY 34 -0.789 -0.419 6.477 3 HA2 GLY 34 HA3 GLY 34 0.060 -0.168 7.993 No H/Q in entry = 3 In of MODEL 21 1 H ARG 35 H ARG 35 -1.793 2.191 6.107 2 HA ARG 35 HA ARG 35 -3.689 2.366 8.357 3 HB2 ARG 35 HB2 ARG 35 -2.010 4.294 8.041 4 HB3 ARG 35 HB3 ARG 35 -2.963 4.713 6.623 5 HG2 ARG 35 HG2 ARG 35 -4.395 4.327 9.193 6 HG3 ARG 35 HG3 ARG 35 -3.425 5.787 8.989 7 HD2 ARG 35 HD2 ARG 35 -5.421 4.912 6.924 8 HD3 ARG 35 HD3 ARG 35 -5.895 5.886 8.316 9 HE ARG 35 HE ARG 35 -4.541 6.789 5.984 10 HH11 ARG 35 HH11 ARG 35 -4.783 7.305 9.427 11 HH12 ARG 35 HH12 ARG 35 -4.278 8.959 9.341 12 HH21 ARG 35 HH21 ARG 35 -3.876 8.965 5.869 13 HH22 ARG 35 HH22 ARG 35 -3.763 9.902 7.321 No H/Q in entry = 13 In of MODEL 21 1 H SER 36 H SER 36 -3.221 2.563 4.885 2 HA SER 36 HA SER 36 -5.881 1.675 4.374 3 HB2 SER 36 HB2 SER 36 -6.406 4.023 4.805 4 HB3 SER 36 HB3 SER 36 -5.192 4.528 3.630 5 HG SER 36 HG SER 36 -7.730 3.920 3.193 No H/Q in entry = 5 In of MODEL 21 1 H CYS 37 H CYS 37 -6.320 1.747 1.912 2 HA CYS 37 HA CYS 37 -4.136 0.481 0.630 3 HB2 CYS 37 HB2 CYS 37 -6.838 0.512 0.235 4 HB3 CYS 37 HB3 CYS 37 -6.274 1.486 -1.119 No H/Q in entry = 4 In of MODEL 21 1 H GLU 38 H GLU 38 -5.403 3.728 0.623 2 HA GLU 38 HA GLU 38 -4.262 4.770 -1.677 3 HB2 GLU 38 HB2 GLU 38 -5.841 5.962 -0.161 4 HB3 GLU 38 HB3 GLU 38 -4.520 6.197 0.974 5 HG2 GLU 38 HG2 GLU 38 -3.963 7.101 -1.757 6 HG3 GLU 38 HG3 GLU 38 -5.259 7.969 -0.935 No H/Q in entry = 6 In of MODEL 21 1 H CYS 39 H CYS 39 -2.225 4.728 -2.336 2 HA CYS 39 HA CYS 39 -0.054 4.524 -0.410 3 HB2 CYS 39 HB2 CYS 39 -0.116 4.394 -3.431 4 HB3 CYS 39 HB3 CYS 39 1.364 4.289 -2.485 No H/Q in entry = 4 In of MODEL 21 1 HA PRO 40 HA PRO 40 1.048 8.799 -0.272 2 HB2 PRO 40 HB2 PRO 40 3.849 7.843 -0.600 3 HB3 PRO 40 HB3 PRO 40 3.155 8.889 0.644 4 HG2 PRO 40 HG2 PRO 40 3.752 6.352 1.183 5 HG3 PRO 40 HG3 PRO 40 2.293 7.107 1.851 6 HD2 PRO 40 HD2 PRO 40 2.564 5.171 -0.406 7 HD3 PRO 40 HD3 PRO 40 1.286 5.307 0.820 No H/Q in entry = 7 In of MODEL 21 1 H SER 41 H SER 41 2.594 10.368 -1.468 2 HA SER 41 HA SER 41 2.525 9.693 -4.336 3 HB2 SER 41 HB2 SER 41 2.410 12.463 -3.123 4 HB3 SER 41 HB3 SER 41 2.155 12.028 -4.813 5 HG SER 41 HG SER 41 0.228 11.138 -4.308 No H/Q in entry = 5 In of MODEL 21 1 H TYR 42 H TYR 42 4.703 9.110 -2.500 2 HA TYR 42 HA TYR 42 6.839 10.259 -4.049 3 HB2 TYR 42 HB2 TYR 42 8.055 11.249 -2.194 4 HB3 TYR 42 HB3 TYR 42 6.466 11.996 -2.321 5 HD1 TYR 42 HD1 TYR 42 4.924 11.899 -0.524 6 HD2 TYR 42 HD2 TYR 42 8.470 9.552 -0.397 7 HE1 TYR 42 HE1 TYR 42 4.487 11.378 1.839 8 HE2 TYR 42 HE2 TYR 42 8.043 9.023 1.966 9 HH TYR 42 HH TYR 42 5.190 9.360 3.440 No H/Q in entry = 9 In of MODEL 21 1 HA PRO 43 HA PRO 43 8.564 6.301 -3.121 2 HB2 PRO 43 HB2 PRO 43 11.177 6.753 -3.652 3 HB3 PRO 43 HB3 PRO 43 9.952 6.659 -4.923 4 HG2 PRO 43 HG2 PRO 43 11.177 9.076 -3.649 5 HG3 PRO 43 HG3 PRO 43 10.842 8.765 -5.362 6 HD2 PRO 43 HD2 PRO 43 9.227 10.289 -3.802 7 HD3 PRO 43 HD3 PRO 43 8.616 9.318 -5.156 No H/Q in entry = 7 In of MODEL 21 1 H GLY 44 H GLY 44 9.283 5.243 -1.354 2 HA3 GLY 44 HA2 GLY 44 9.883 6.701 1.017 3 HA2 GLY 44 HA3 GLY 44 9.934 4.954 0.834 No H/Q in entry = 3 In of MODEL 21 1 H ASN 45 H ASN 45 11.763 7.110 2.040 2 HA ASN 45 HA ASN 45 14.231 5.941 0.986 3 HB2 ASN 45 HB2 ASN 45 13.733 8.905 1.323 4 HB3 ASN 45 HB3 ASN 45 15.322 8.193 1.058 5 HD21 ASN 45 HD21 ASN 45 15.988 8.157 -0.954 6 HD22 ASN 45 HD22 ASN 45 14.988 8.175 -2.362 No H/Q in entry = 6 In of MODEL 21 1 H GLY 46 H GLY 46 12.854 8.101 3.461 2 HA3 GLY 46 HA2 GLY 46 13.192 8.192 5.730 3 HA2 GLY 46 HA3 GLY 46 13.805 6.549 5.619 No H/Q in entry = 3 In of MODEL 22 1 H1 ALA 1 H3 ALA 1 -20.226 -8.587 10.766 2 H2 ALA 1 H2 ALA 1 -19.632 -7.044 11.226 3 H3 ALA 1 H1 ALA 1 -21.308 -7.268 10.931 4 HA ALA 1 HA ALA 1 -20.921 -7.681 8.660 5 HB2 ALA 1 HB1 ALA 1 -19.725 -5.423 8.140 6 HB1 ALA 1 HB2 ALA 1 -19.804 -5.200 9.888 7 HB3 ALA 1 HB3 ALA 1 -21.286 -5.427 8.960 No H/Q in entry = 7 In of MODEL 22 1 H MET 2 H MET 2 -19.206 -7.093 6.888 2 HA MET 2 HA MET 2 -16.481 -7.720 7.535 3 HB2 MET 2 HB2 MET 2 -17.831 -9.947 7.440 4 HB3 MET 2 HB3 MET 2 -17.805 -9.691 5.701 5 HG2 MET 2 HG2 MET 2 -15.918 -10.896 5.831 6 HG3 MET 2 HG3 MET 2 -15.204 -9.339 6.246 7 HE2 MET 2 HE1 MET 2 -13.026 -10.779 7.704 8 HE1 MET 2 HE2 MET 2 -13.887 -11.925 6.676 9 HE3 MET 2 HE3 MET 2 -13.573 -12.320 8.366 No H/Q in entry = 9 In of MODEL 22 1 H ASP 3 H ASP 3 -15.507 -6.233 6.330 2 HA ASP 3 HA ASP 3 -16.170 -6.103 3.473 3 HB2 ASP 3 HB2 ASP 3 -17.126 -4.180 4.971 4 HB3 ASP 3 HB3 ASP 3 -15.467 -3.592 4.954 No H/Q in entry = 4 In of MODEL 22 1 H CYS 4 H CYS 4 -14.456 -5.790 2.104 2 HA CYS 4 HA CYS 4 -11.809 -6.038 3.328 3 HB2 CYS 4 HB2 CYS 4 -12.906 -6.665 0.602 4 HB3 CYS 4 HB3 CYS 4 -11.172 -6.510 0.858 No H/Q in entry = 4 In of MODEL 22 1 H THR 5 H THR 5 -9.994 -4.923 2.168 2 HA THR 5 HA THR 5 -10.799 -2.167 1.514 3 HB THR 5 HB THR 5 -7.976 -2.637 2.177 4 HG1 THR 5 HG1 THR 5 -9.973 -3.029 4.150 5 HG21 THR 5 HG21 THR 5 -9.696 -0.483 2.201 6 HG23 THR 5 HG22 THR 5 -8.069 -0.537 2.879 7 HG22 THR 5 HG23 THR 5 -9.464 -0.862 3.907 No H/Q in entry = 7 In of MODEL 22 1 H THR 6 H THR 6 -10.772 -1.804 -0.603 2 HA THR 6 HA THR 6 -8.905 -3.266 -2.307 3 HB THR 6 HB THR 6 -10.226 -2.325 -4.175 4 HG1 THR 6 HG1 THR 6 -11.884 -1.226 -2.159 5 HG23 THR 6 HG21 THR 6 -11.787 -3.901 -4.032 6 HG22 THR 6 HG22 THR 6 -12.442 -3.249 -2.530 7 HG21 THR 6 HG23 THR 6 -11.036 -4.313 -2.491 No H/Q in entry = 7 In of MODEL 22 1 H GLY 7 H GLY 7 -7.439 -2.267 -3.697 2 HA3 GLY 7 HA2 GLY 7 -6.890 0.128 -4.543 3 HA2 GLY 7 HA3 GLY 7 -6.631 0.421 -2.830 No H/Q in entry = 3 In of MODEL 22 1 HA PRO 8 HA PRO 8 -2.705 -1.207 -4.863 2 HB2 PRO 8 HB2 PRO 8 -1.162 0.992 -4.573 3 HB3 PRO 8 HB3 PRO 8 -2.206 0.744 -5.978 4 HG2 PRO 8 HG2 PRO 8 -2.676 2.413 -3.539 5 HG3 PRO 8 HG3 PRO 8 -3.009 2.795 -5.239 6 HD2 PRO 8 HD2 PRO 8 -4.927 1.953 -3.498 7 HD3 PRO 8 HD3 PRO 8 -4.989 1.628 -5.242 No H/Q in entry = 7 In of MODEL 22 1 H CYS 9 H CYS 9 -3.312 0.714 -1.973 2 HA CYS 9 HA CYS 9 -0.976 -0.380 -0.626 3 HB2 CYS 9 HB2 CYS 9 -2.245 2.036 -0.439 4 HB3 CYS 9 HB3 CYS 9 -2.884 1.192 0.965 No H/Q in entry = 4 In of MODEL 22 1 H CYS 10 H CYS 10 -2.664 -2.406 -1.310 2 HA CYS 10 HA CYS 10 -3.247 -3.556 1.244 3 HB2 CYS 10 HB2 CYS 10 -5.692 -4.085 0.113 4 HB3 CYS 10 HB3 CYS 10 -5.393 -2.892 1.370 No H/Q in entry = 4 In of MODEL 22 1 H ARG 11 H ARG 11 -3.015 -5.713 1.174 2 HA ARG 11 HA ARG 11 -1.965 -6.971 -1.081 3 HB2 ARG 11 HB2 ARG 11 -3.017 -7.908 1.547 4 HB3 ARG 11 HB3 ARG 11 -2.742 -9.108 0.291 5 HG2 ARG 11 HG2 ARG 11 -0.401 -8.087 0.095 6 HG3 ARG 11 HG3 ARG 11 -0.756 -7.322 1.646 7 HD2 ARG 11 HD2 ARG 11 -1.139 -10.268 1.263 8 HD3 ARG 11 HD3 ARG 11 0.456 -9.607 1.619 9 HE ARG 11 HE ARG 11 -1.591 -8.721 3.431 10 HH11 ARG 11 HH11 ARG 11 0.722 -11.242 2.744 11 HH12 ARG 11 HH12 ARG 11 0.828 -11.766 4.391 12 HH21 ARG 11 HH21 ARG 11 -1.452 -9.408 5.598 13 HH22 ARG 11 HH22 ARG 11 -0.406 -10.725 6.012 No H/Q in entry = 13 In of MODEL 22 1 H GLN 12 H GLN 12 -4.918 -8.242 0.409 2 HA GLN 12 HA GLN 12 -6.296 -8.098 -2.165 3 HB2 GLN 12 HB2 GLN 12 -5.657 -10.627 -0.670 4 HB3 GLN 12 HB3 GLN 12 -7.000 -10.535 -1.800 5 HG2 GLN 12 HG2 GLN 12 -5.056 -9.547 -3.351 6 HG3 GLN 12 HG3 GLN 12 -4.095 -10.588 -2.302 7 HE21 GLN 12 HE21 GLN 12 -5.751 -10.472 -5.126 8 HE22 GLN 12 HE22 GLN 12 -6.083 -12.154 -5.343 No H/Q in entry = 8 In of MODEL 22 1 H CYS 13 H CYS 13 -6.451 -7.298 0.920 2 HA CYS 13 HA CYS 13 -9.224 -6.926 0.977 3 HB2 CYS 13 HB2 CYS 13 -9.315 -9.357 1.297 4 HB3 CYS 13 HB3 CYS 13 -8.264 -9.217 2.703 No H/Q in entry = 4 In of MODEL 22 1 H LYS 14 H LYS 14 -6.232 -7.258 2.802 2 HA LYS 14 HA LYS 14 -7.193 -5.139 4.611 3 HB2 LYS 14 HB2 LYS 14 -5.571 -7.586 5.105 4 HB3 LYS 14 HB3 LYS 14 -5.178 -6.147 6.035 5 HG2 LYS 14 HG2 LYS 14 -7.998 -7.125 5.877 6 HG3 LYS 14 HG3 LYS 14 -6.849 -7.854 7.001 7 HD2 LYS 14 HD2 LYS 14 -7.260 -4.883 6.886 8 HD3 LYS 14 HD3 LYS 14 -8.311 -5.921 7.852 9 HE2 LYS 14 HE2 LYS 14 -6.616 -6.510 9.304 10 HE3 LYS 14 HE3 LYS 14 -5.348 -6.149 8.134 11 HZ3 LYS 14 HZ1 LYS 14 -5.178 -4.385 9.563 12 HZ2 LYS 14 HZ2 LYS 14 -6.838 -4.317 9.880 13 HZ1 LYS 14 HZ3 LYS 14 -6.234 -3.738 8.410 No H/Q in entry = 13 In of MODEL 22 1 H LEU 15 H LEU 15 -5.623 -3.581 5.315 2 HA LEU 15 HA LEU 15 -4.102 -2.476 3.264 3 HB2 LEU 15 HB2 LEU 15 -3.431 -2.031 6.157 4 HB3 LEU 15 HB3 LEU 15 -3.315 -0.901 4.824 5 HG LEU 15 HG LEU 15 -5.162 -0.049 5.823 6 HD13 LEU 15 HD11 LEU 15 -6.954 -0.412 4.493 7 HD12 LEU 15 HD12 LEU 15 -6.847 -2.167 4.633 8 HD11 LEU 15 HD13 LEU 15 -5.755 -1.300 3.553 9 HD21 LEU 15 HD21 LEU 15 -4.998 -2.262 7.409 10 HD23 LEU 15 HD22 LEU 15 -6.578 -2.465 6.652 11 HD22 LEU 15 HD23 LEU 15 -6.214 -0.993 7.553 No H/Q in entry = 11 In of MODEL 22 1 H LYS 16 H LYS 16 -2.049 -2.724 2.567 2 HA LYS 16 HA LYS 16 -0.623 -5.044 3.083 3 HB2 LYS 16 HB2 LYS 16 -0.041 -2.469 1.740 4 HB3 LYS 16 HB3 LYS 16 1.358 -3.419 2.221 5 HG2 LYS 16 HG2 LYS 16 0.097 -5.366 1.040 6 HG3 LYS 16 HG3 LYS 16 -0.774 -4.057 0.238 7 HD2 LYS 16 HD2 LYS 16 1.512 -3.096 -0.332 8 HD3 LYS 16 HD3 LYS 16 2.174 -4.651 0.176 9 HE2 LYS 16 HE2 LYS 16 -0.072 -4.637 -1.774 10 HE3 LYS 16 HE3 LYS 16 1.530 -4.171 -2.342 11 HZ2 LYS 16 HZ1 LYS 16 0.710 -6.750 -1.139 12 HZ1 LYS 16 HZ2 LYS 16 2.332 -6.306 -1.321 13 HZ3 LYS 16 HZ3 LYS 16 1.344 -6.477 -2.684 No H/Q in entry = 13 In of MODEL 22 1 HA PRO 17 HA PRO 17 1.337 -4.661 7.016 2 HB2 PRO 17 HB2 PRO 17 3.795 -5.526 5.555 3 HB3 PRO 17 HB3 PRO 17 3.090 -6.162 7.046 4 HG2 PRO 17 HG2 PRO 17 2.803 -7.472 4.748 5 HG3 PRO 17 HG3 PRO 17 1.473 -7.384 5.918 6 HD2 PRO 17 HD2 PRO 17 1.823 -5.948 3.332 7 HD3 PRO 17 HD3 PRO 17 0.337 -6.514 4.119 No H/Q in entry = 7 In of MODEL 22 1 H ALA 18 H ALA 18 1.775 -2.698 7.796 2 HA ALA 18 HA ALA 18 2.807 -0.514 6.538 3 HB2 ALA 18 HB1 ALA 18 3.295 0.415 8.716 4 HB1 ALA 18 HB2 ALA 18 3.267 -1.194 9.438 5 HB3 ALA 18 HB3 ALA 18 1.786 -0.497 8.781 No H/Q in entry = 5 In of MODEL 22 1 H GLY 19 H GLY 19 4.627 -0.349 5.406 2 HA3 GLY 19 HA2 GLY 19 7.023 0.057 5.567 3 HA2 GLY 19 HA3 GLY 19 7.121 -1.327 6.648 No H/Q in entry = 3 In of MODEL 22 1 H THR 20 H THR 20 5.087 -1.527 3.861 2 HA THR 20 HA THR 20 7.133 -3.086 2.437 3 HB THR 20 HB THR 20 4.235 -3.854 2.839 4 HG1 THR 20 HG1 THR 20 5.147 -5.616 3.945 5 HG22 THR 20 HG21 THR 20 5.977 -5.885 1.732 6 HG21 THR 20 HG22 THR 20 5.780 -4.500 0.657 7 HG23 THR 20 HG23 THR 20 4.363 -5.377 1.234 No H/Q in entry = 7 In of MODEL 22 1 H THR 21 H THR 21 7.249 -2.747 0.281 2 HA THR 21 HA THR 21 6.153 -0.470 -0.874 3 HB THR 21 HB THR 21 6.671 -2.271 -2.983 4 HG1 THR 21 HG1 THR 21 8.599 -3.208 -2.356 5 HG23 THR 21 HG21 THR 21 8.076 -0.677 -3.606 6 HG22 THR 21 HG22 THR 21 8.990 -0.777 -2.101 7 HG21 THR 21 HG23 THR 21 7.530 0.209 -2.182 No H/Q in entry = 7 In of MODEL 22 1 H CYS 22 H CYS 22 4.283 0.011 -1.817 2 HA CYS 22 HA CYS 22 2.423 -2.196 -2.409 3 HB2 CYS 22 HB2 CYS 22 0.582 -0.775 -1.723 4 HB3 CYS 22 HB3 CYS 22 1.752 -0.892 -0.414 No H/Q in entry = 4 In of MODEL 22 1 H TRP 23 H TRP 23 4.358 -0.717 -4.151 2 HA TRP 23 HA TRP 23 2.507 -0.229 -6.308 3 HB2 TRP 23 HB2 TRP 23 3.389 1.972 -4.804 4 HB3 TRP 23 HB3 TRP 23 4.346 2.004 -6.280 5 HD1 TRP 23 HD1 TRP 23 0.841 0.652 -6.499 6 HE1 TRP 23 HE1 TRP 23 -0.643 2.296 -7.811 7 HE3 TRP 23 HE3 TRP 23 4.070 4.593 -6.797 8 HZ2 TRP 23 HZ2 TRP 23 -0.471 4.920 -8.823 9 HZ3 TRP 23 HZ3 TRP 23 3.332 6.639 -7.947 10 HH2 TRP 23 HH2 TRP 23 1.108 6.795 -8.940 No H/Q in entry = 10 In of MODEL 22 1 H LYS 24 H LYS 24 5.833 0.789 -5.733 2 HA LYS 24 HA LYS 24 7.735 0.476 -6.971 3 HB2 LYS 24 HB2 LYS 24 7.538 -1.646 -5.684 4 HB3 LYS 24 HB3 LYS 24 6.704 -2.364 -7.056 5 HG2 LYS 24 HG2 LYS 24 8.935 -1.473 -8.272 6 HG3 LYS 24 HG3 LYS 24 9.564 -1.806 -6.657 7 HD2 LYS 24 HD2 LYS 24 8.366 -4.068 -6.877 8 HD3 LYS 24 HD3 LYS 24 8.269 -3.694 -8.599 9 HE2 LYS 24 HE2 LYS 24 10.840 -3.204 -8.285 10 HE3 LYS 24 HE3 LYS 24 10.647 -4.288 -6.908 11 HZ3 LYS 24 HZ1 LYS 24 11.058 -5.840 -8.465 12 HZ2 LYS 24 HZ2 LYS 24 10.548 -4.868 -9.752 13 HZ1 LYS 24 HZ3 LYS 24 9.407 -5.678 -8.802 No H/Q in entry = 13 In of MODEL 22 1 H THR 25 H THR 25 5.823 1.563 -8.540 2 HA THR 25 HA THR 25 5.346 0.048 -10.919 3 HB THR 25 HB THR 25 5.119 3.038 -10.742 4 HG1 THR 25 HG1 THR 25 3.234 2.835 -9.645 5 HG22 THR 25 HG21 THR 25 2.822 1.937 -11.835 6 HG21 THR 25 HG22 THR 25 4.147 1.003 -12.530 7 HG23 THR 25 HG23 THR 25 4.124 2.759 -12.696 No H/Q in entry = 7 In of MODEL 22 1 H SER 26 H SER 26 7.834 -0.373 -10.888 2 HA SER 26 HA SER 26 9.841 -0.174 -11.936 3 HB2 SER 26 HB2 SER 26 7.893 1.014 -13.854 4 HB3 SER 26 HB3 SER 26 9.613 1.183 -14.205 5 HG SER 26 HG SER 26 8.866 -0.718 -15.125 No H/Q in entry = 5 In of MODEL 22 1 H VAL 27 H VAL 27 8.855 2.097 -10.108 2 HA VAL 27 HA VAL 27 11.118 3.574 -9.868 3 HB VAL 27 HB VAL 27 10.921 4.466 -12.098 4 HG12 VAL 27 HG11 VAL 27 8.210 5.551 -11.364 5 HG11 VAL 27 HG12 VAL 27 8.456 4.066 -12.282 6 HG13 VAL 27 HG13 VAL 27 9.006 5.607 -12.937 7 HG22 VAL 27 HG21 VAL 27 10.832 6.868 -11.640 8 HG21 VAL 27 HG22 VAL 27 11.732 6.007 -10.391 9 HG23 VAL 27 HG23 VAL 27 10.081 6.543 -10.077 No H/Q in entry = 9 In of MODEL 22 1 H SER 28 H SER 28 7.632 4.126 -10.114 2 HA SER 28 HA SER 28 7.616 5.826 -7.782 3 HB2 SER 28 HB2 SER 28 5.407 4.738 -9.538 4 HB3 SER 28 HB3 SER 28 5.118 5.780 -8.146 5 HG SER 28 HG SER 28 6.873 6.509 -10.239 No H/Q in entry = 5 In of MODEL 22 1 H SER 29 H SER 29 8.430 4.404 -6.184 2 HA SER 29 HA SER 29 6.575 2.254 -5.406 3 HB2 SER 29 HB2 SER 29 8.372 1.043 -4.493 4 HB3 SER 29 HB3 SER 29 9.043 1.715 -5.978 5 HG SER 29 HG SER 29 10.372 2.886 -4.839 No H/Q in entry = 5 In of MODEL 22 1 H HIS 30 H HIS 30 5.698 2.242 -3.404 2 HA HIS 30 HA HIS 30 6.636 4.175 -1.425 3 HB2 HIS 30 HB2 HIS 30 3.704 4.026 -2.097 4 HB3 HIS 30 HB3 HIS 30 4.553 5.253 -1.159 5 HD1 HIS 30 HD1 HIS 30 5.052 7.342 -2.403 6 HD2 HIS 30 HD2 HIS 30 4.577 4.094 -4.948 7 HE1 HIS 30 HE1 HIS 30 5.258 8.274 -4.733 8 HE2 HIS 30 HE2 HIS 30 5.039 6.279 -6.249 No H/Q in entry = 8 In of MODEL 22 1 H TYR 31 H TYR 31 6.744 3.262 0.508 2 HA TYR 31 HA TYR 31 5.762 0.624 0.965 3 HB2 TYR 31 HB2 TYR 31 7.203 2.667 2.623 4 HB3 TYR 31 HB3 TYR 31 6.512 1.245 3.397 5 HD1 TYR 31 HD1 TYR 31 8.093 1.433 0.041 6 HD2 TYR 31 HD2 TYR 31 8.435 0.070 4.056 7 HE1 TYR 31 HE1 TYR 31 10.087 0.135 -0.576 8 HE2 TYR 31 HE2 TYR 31 10.430 -1.232 3.451 9 HH TYR 31 HH TYR 31 12.036 -0.847 0.449 No H/Q in entry = 9 In of MODEL 22 1 H CYS 32 H CYS 32 3.895 -0.025 1.858 2 HA CYS 32 HA CYS 32 1.826 1.864 2.349 3 HB2 CYS 32 HB2 CYS 32 1.716 -0.641 1.543 4 HB3 CYS 32 HB3 CYS 32 1.637 -0.979 3.268 No H/Q in entry = 4 In of MODEL 22 1 H THR 33 H THR 33 0.631 2.093 4.334 2 HA THR 33 HA THR 33 2.372 1.874 6.694 3 HB THR 33 HB THR 33 1.183 3.755 7.627 4 HG1 THR 33 HG1 THR 33 -0.886 3.301 6.816 5 HG23 THR 33 HG21 THR 33 1.935 5.466 6.308 6 HG22 THR 33 HG22 THR 33 1.484 4.656 4.808 7 HG21 THR 33 HG23 THR 33 2.904 4.120 5.707 No H/Q in entry = 7 In of MODEL 22 1 H GLY 34 H GLY 34 0.239 0.011 5.376 2 HA3 GLY 34 HA2 GLY 34 -1.452 -1.393 6.073 3 HA2 GLY 34 HA3 GLY 34 -0.535 -1.427 7.570 No H/Q in entry = 3 In of MODEL 22 1 H ARG 35 H ARG 35 -2.000 1.521 6.403 2 HA ARG 35 HA ARG 35 -3.972 1.332 8.586 3 HB2 ARG 35 HB2 ARG 35 -2.683 3.823 7.458 4 HB3 ARG 35 HB3 ARG 35 -3.854 3.771 8.768 5 HG2 ARG 35 HG2 ARG 35 -1.906 2.064 9.656 6 HG3 ARG 35 HG3 ARG 35 -0.979 3.300 8.804 7 HD2 ARG 35 HD2 ARG 35 -1.648 4.977 10.227 8 HD3 ARG 35 HD3 ARG 35 -3.141 4.150 10.670 9 HE ARG 35 HE ARG 35 -1.052 2.609 11.640 10 HH11 ARG 35 HH11 ARG 35 -2.328 5.819 12.134 11 HH12 ARG 35 HH12 ARG 35 -1.805 5.909 13.782 12 HH21 ARG 35 HH21 ARG 35 -0.364 2.724 13.808 13 HH22 ARG 35 HH22 ARG 35 -0.690 4.152 14.733 No H/Q in entry = 13 In of MODEL 22 1 H SER 36 H SER 36 -3.415 2.205 5.242 2 HA SER 36 HA SER 36 -6.256 2.012 4.718 3 HB2 SER 36 HB2 SER 36 -6.609 4.168 3.875 4 HB3 SER 36 HB3 SER 36 -5.641 4.464 5.319 5 HG SER 36 HG SER 36 -3.788 4.389 3.809 No H/Q in entry = 5 In of MODEL 22 1 H CYS 37 H CYS 37 -6.702 2.174 2.327 2 HA CYS 37 HA CYS 37 -4.760 0.577 0.924 3 HB2 CYS 37 HB2 CYS 37 -7.549 1.491 0.420 4 HB3 CYS 37 HB3 CYS 37 -6.576 1.019 -0.969 No H/Q in entry = 4 In of MODEL 22 1 H GLU 38 H GLU 38 -5.097 3.862 1.373 2 HA GLU 38 HA GLU 38 -4.345 4.701 -1.283 3 HB2 GLU 38 HB2 GLU 38 -5.746 6.066 0.324 4 HB3 GLU 38 HB3 GLU 38 -4.275 6.346 1.246 5 HG2 GLU 38 HG2 GLU 38 -3.271 7.516 -0.573 6 HG3 GLU 38 HG3 GLU 38 -4.589 7.069 -1.656 No H/Q in entry = 6 In of MODEL 22 1 H CYS 39 H CYS 39 -2.355 4.438 -2.030 2 HA CYS 39 HA CYS 39 -0.112 4.093 -0.240 3 HB2 CYS 39 HB2 CYS 39 -0.419 4.002 -3.238 4 HB3 CYS 39 HB3 CYS 39 1.158 3.912 -2.462 No H/Q in entry = 4 In of MODEL 22 1 HA PRO 40 HA PRO 40 1.373 8.240 -0.030 2 HB2 PRO 40 HB2 PRO 40 4.051 7.101 -0.654 3 HB3 PRO 40 HB3 PRO 40 3.549 8.122 0.698 4 HG2 PRO 40 HG2 PRO 40 3.993 5.518 1.050 5 HG3 PRO 40 HG3 PRO 40 2.665 6.341 1.889 6 HD2 PRO 40 HD2 PRO 40 2.578 4.520 -0.476 7 HD3 PRO 40 HD3 PRO 40 1.429 4.683 0.868 No H/Q in entry = 7 In of MODEL 22 1 H SER 41 H SER 41 1.792 9.921 -1.401 2 HA SER 41 HA SER 41 1.762 9.350 -4.220 3 HB2 SER 41 HB2 SER 41 1.308 11.628 -4.538 4 HB3 SER 41 HB3 SER 41 0.568 11.286 -2.974 5 HG SER 41 HG SER 41 3.023 12.588 -3.506 No H/Q in entry = 5 In of MODEL 22 1 H TYR 42 H TYR 42 4.123 10.338 -1.853 2 HA TYR 42 HA TYR 42 6.110 10.801 -3.956 3 HB2 TYR 42 HB2 TYR 42 7.458 11.873 -2.301 4 HB3 TYR 42 HB3 TYR 42 5.816 12.467 -2.082 5 HD1 TYR 42 HD1 TYR 42 8.579 10.692 -0.577 6 HD2 TYR 42 HD2 TYR 42 4.442 11.600 -0.179 7 HE1 TYR 42 HE1 TYR 42 8.666 10.021 1.785 8 HE2 TYR 42 HE2 TYR 42 4.517 10.932 2.186 9 HH TYR 42 HH TYR 42 5.839 9.588 3.680 No H/Q in entry = 9 In of MODEL 22 1 HA PRO 43 HA PRO 43 7.849 6.784 -3.272 2 HB2 PRO 43 HB2 PRO 43 10.305 7.161 -4.338 3 HB3 PRO 43 HB3 PRO 43 8.846 7.047 -5.331 4 HG2 PRO 43 HG2 PRO 43 10.323 9.488 -4.413 5 HG3 PRO 43 HG3 PRO 43 9.667 9.118 -6.019 6 HD2 PRO 43 HD2 PRO 43 8.385 10.727 -4.260 7 HD3 PRO 43 HD3 PRO 43 7.517 9.690 -5.411 No H/Q in entry = 7 In of MODEL 22 1 H GLY 44 H GLY 44 9.448 5.680 -2.031 2 HA3 GLY 44 HA2 GLY 44 10.054 6.850 0.438 3 HA2 GLY 44 HA3 GLY 44 10.763 5.365 -0.178 No H/Q in entry = 3 In of MODEL 22 1 H ASN 45 H ASN 45 12.401 5.891 -2.073 2 HA ASN 45 HA ASN 45 14.588 7.187 -0.889 3 HB2 ASN 45 HB2 ASN 45 15.597 7.026 -3.214 4 HB3 ASN 45 HB3 ASN 45 15.039 5.510 -2.512 5 HD21 ASN 45 HD21 ASN 45 15.074 4.809 -4.758 6 HD22 ASN 45 HD22 ASN 45 13.695 5.118 -5.751 No H/Q in entry = 6 In of MODEL 22 1 H GLY 46 H GLY 46 13.958 9.278 -0.282 2 HA3 GLY 46 HA2 GLY 46 14.707 11.404 -1.755 3 HA2 GLY 46 HA3 GLY 46 13.056 11.150 -2.301 No H/Q in entry = 3 In of MODEL 23 1 H1 ALA 1 H1 ALA 1 -16.774 -3.447 10.918 2 H2 ALA 1 H3 ALA 1 -15.550 -2.247 10.886 3 H3 ALA 1 H2 ALA 1 -17.203 -1.789 10.806 4 HA ALA 1 HA ALA 1 -17.456 -2.474 8.692 5 HB3 ALA 1 HB1 ALA 1 -15.581 -1.545 7.427 6 HB1 ALA 1 HB2 ALA 1 -14.581 -1.581 8.879 7 HB2 ALA 1 HB3 ALA 1 -15.993 -0.527 8.807 No H/Q in entry = 7 In of MODEL 23 1 H MET 2 H MET 2 -17.709 -4.434 7.858 2 HA MET 2 HA MET 2 -15.459 -6.322 7.956 3 HB2 MET 2 HB2 MET 2 -17.968 -6.744 8.816 4 HB3 MET 2 HB3 MET 2 -18.160 -7.242 7.141 5 HG2 MET 2 HG2 MET 2 -17.547 -9.235 7.983 6 HG3 MET 2 HG3 MET 2 -15.930 -8.585 7.720 7 HE3 MET 2 HE1 MET 2 -18.492 -7.557 10.707 8 HE2 MET 2 HE2 MET 2 -18.118 -8.932 11.746 9 HE1 MET 2 HE3 MET 2 -18.803 -9.198 10.143 No H/Q in entry = 9 In of MODEL 23 1 H ASP 3 H ASP 3 -15.660 -4.169 6.018 2 HA ASP 3 HA ASP 3 -16.183 -5.638 3.530 3 HB2 ASP 3 HB2 ASP 3 -17.073 -3.202 4.173 4 HB3 ASP 3 HB3 ASP 3 -15.515 -2.737 3.496 No H/Q in entry = 4 In of MODEL 23 1 H CYS 4 H CYS 4 -14.593 -6.126 2.123 2 HA CYS 4 HA CYS 4 -11.899 -6.060 2.987 3 HB2 CYS 4 HB2 CYS 4 -13.278 -6.855 0.447 4 HB3 CYS 4 HB3 CYS 4 -11.522 -6.739 0.486 No H/Q in entry = 4 In of MODEL 23 1 H THR 5 H THR 5 -10.490 -4.454 2.891 2 HA THR 5 HA THR 5 -11.018 -1.937 1.821 3 HB THR 5 HB THR 5 -8.286 -3.137 2.303 4 HG1 THR 5 HG1 THR 5 -9.933 -1.741 4.136 5 HG21 THR 5 HG21 THR 5 -9.240 -0.286 2.365 6 HG23 THR 5 HG22 THR 5 -8.112 -1.003 1.214 7 HG22 THR 5 HG23 THR 5 -7.656 -0.839 2.910 No H/Q in entry = 7 In of MODEL 23 1 H THR 6 H THR 6 -9.762 -0.812 0.109 2 HA THR 6 HA THR 6 -8.919 -2.544 -2.093 3 HB THR 6 HB THR 6 -10.242 -0.881 -3.614 4 HG1 THR 6 HG1 THR 6 -11.748 -0.733 -1.217 5 HG22 THR 6 HG21 THR 6 -12.356 -2.432 -2.496 6 HG21 THR 6 HG22 THR 6 -10.884 -3.401 -2.562 7 HG23 THR 6 HG23 THR 6 -11.506 -2.641 -4.027 No H/Q in entry = 7 In of MODEL 23 1 H GLY 7 H GLY 7 -7.231 -1.757 -3.236 2 HA3 GLY 7 HA2 GLY 7 -6.532 0.764 -3.916 3 HA2 GLY 7 HA3 GLY 7 -5.967 0.652 -2.256 No H/Q in entry = 3 In of MODEL 23 1 HA PRO 8 HA PRO 8 -2.792 -1.034 -5.374 2 HB2 PRO 8 HB2 PRO 8 -0.811 0.741 -4.724 3 HB3 PRO 8 HB3 PRO 8 -1.951 0.981 -6.053 4 HG2 PRO 8 HG2 PRO 8 -2.004 2.108 -3.284 5 HG3 PRO 8 HG3 PRO 8 -2.364 2.907 -4.825 6 HD2 PRO 8 HD2 PRO 8 -4.313 2.059 -3.172 7 HD3 PRO 8 HD3 PRO 8 -4.492 2.005 -4.938 No H/Q in entry = 7 In of MODEL 23 1 H CYS 9 H CYS 9 -3.034 -0.332 -2.015 2 HA CYS 9 HA CYS 9 -0.815 -2.191 -1.463 3 HB2 CYS 9 HB2 CYS 9 -0.435 0.122 -0.627 4 HB3 CYS 9 HB3 CYS 9 -1.877 -0.033 0.368 No H/Q in entry = 4 In of MODEL 23 1 H CYS 10 H CYS 10 -3.204 -3.302 -2.079 2 HA CYS 10 HA CYS 10 -4.273 -4.150 0.535 3 HB2 CYS 10 HB2 CYS 10 -5.603 -3.379 -1.961 4 HB3 CYS 10 HB3 CYS 10 -6.166 -4.917 -1.320 No H/Q in entry = 4 In of MODEL 23 1 H ARG 11 H ARG 11 -4.466 -6.323 0.946 2 HA ARG 11 HA ARG 11 -2.916 -8.064 -0.796 3 HB2 ARG 11 HB2 ARG 11 -2.860 -7.868 1.847 4 HB3 ARG 11 HB3 ARG 11 -4.166 -9.038 1.731 5 HG2 ARG 11 HG2 ARG 11 -2.802 -10.701 1.039 6 HG3 ARG 11 HG3 ARG 11 -1.741 -9.610 0.146 7 HD2 ARG 11 HD2 ARG 11 -0.545 -9.017 2.055 8 HD3 ARG 11 HD3 ARG 11 -1.822 -9.564 3.140 9 HE ARG 11 HE ARG 11 -1.047 -11.842 1.911 10 HH11 ARG 11 HH11 ARG 11 0.701 -9.330 3.589 11 HH12 ARG 11 HH12 ARG 11 1.950 -10.395 4.140 12 HH21 ARG 11 HH21 ARG 11 0.595 -13.244 2.636 13 HH22 ARG 11 HH22 ARG 11 1.891 -12.617 3.599 No H/Q in entry = 13 In of MODEL 23 1 H GLN 12 H GLN 12 -5.278 -7.333 -1.990 2 HA GLN 12 HA GLN 12 -6.956 -8.273 -3.204 3 HB2 GLN 12 HB2 GLN 12 -6.381 -10.902 -1.852 4 HB3 GLN 12 HB3 GLN 12 -7.135 -10.631 -3.417 5 HG2 GLN 12 HG2 GLN 12 -4.315 -9.780 -2.889 6 HG3 GLN 12 HG3 GLN 12 -4.704 -11.437 -3.348 7 HE21 GLN 12 HE21 GLN 12 -6.388 -11.417 -5.264 8 HE22 GLN 12 HE22 GLN 12 -5.908 -10.442 -6.607 No H/Q in entry = 8 In of MODEL 23 1 H CYS 13 H CYS 13 -6.989 -7.777 -0.009 2 HA CYS 13 HA CYS 13 -9.685 -7.486 0.310 3 HB2 CYS 13 HB2 CYS 13 -9.015 -10.263 0.327 4 HB3 CYS 13 HB3 CYS 13 -9.534 -9.811 1.946 No H/Q in entry = 4 In of MODEL 23 1 H LYS 14 H LYS 14 -6.632 -8.327 1.795 2 HA LYS 14 HA LYS 14 -7.495 -6.946 4.249 3 HB2 LYS 14 HB2 LYS 14 -6.570 -9.451 4.153 4 HB3 LYS 14 HB3 LYS 14 -5.030 -8.608 4.239 5 HG2 LYS 14 HG2 LYS 14 -6.326 -7.359 6.222 6 HG3 LYS 14 HG3 LYS 14 -7.138 -8.924 6.276 7 HD2 LYS 14 HD2 LYS 14 -4.982 -10.048 6.478 8 HD3 LYS 14 HD3 LYS 14 -4.153 -8.493 6.384 9 HE2 LYS 14 HE2 LYS 14 -5.667 -7.882 8.417 10 HE3 LYS 14 HE3 LYS 14 -5.813 -9.630 8.594 11 HZ1 LYS 14 HZ1 LYS 14 -3.258 -9.579 8.457 12 HZ3 LYS 14 HZ2 LYS 14 -4.002 -9.121 9.905 13 HZ2 LYS 14 HZ3 LYS 14 -3.413 -7.939 8.847 No H/Q in entry = 13 In of MODEL 23 1 H LEU 15 H LEU 15 -6.412 -5.192 4.935 2 HA LEU 15 HA LEU 15 -4.867 -3.667 3.208 3 HB2 LEU 15 HB2 LEU 15 -6.044 -3.235 5.599 4 HB3 LEU 15 HB3 LEU 15 -4.366 -3.305 6.099 5 HG LEU 15 HG LEU 15 -4.914 -1.570 3.778 6 HD11 LEU 15 HD11 LEU 15 -6.558 -1.373 6.100 7 HD13 LEU 15 HD12 LEU 15 -6.526 -0.341 4.671 8 HD12 LEU 15 HD13 LEU 15 -5.477 0.019 6.042 9 HD21 LEU 15 HD21 LEU 15 -2.710 -1.853 4.939 10 HD23 LEU 15 HD22 LEU 15 -3.419 -1.047 6.339 11 HD22 LEU 15 HD23 LEU 15 -3.272 -0.186 4.806 No H/Q in entry = 11 In of MODEL 23 1 H LYS 16 H LYS 16 -2.939 -4.163 2.393 2 HA LYS 16 HA LYS 16 -1.194 -6.099 3.220 3 HB2 LYS 16 HB2 LYS 16 -1.209 -4.144 1.243 4 HB3 LYS 16 HB3 LYS 16 0.251 -3.801 2.161 5 HG2 LYS 16 HG2 LYS 16 1.274 -5.719 1.519 6 HG3 LYS 16 HG3 LYS 16 -0.239 -6.622 1.413 7 HD2 LYS 16 HD2 LYS 16 -0.635 -4.881 -0.582 8 HD3 LYS 16 HD3 LYS 16 1.128 -4.948 -0.612 9 HE2 LYS 16 HE2 LYS 16 0.690 -7.544 -0.496 10 HE3 LYS 16 HE3 LYS 16 -0.871 -7.083 -1.175 11 HZ2 LYS 16 HZ1 LYS 16 1.778 -6.999 -2.381 12 HZ1 LYS 16 HZ2 LYS 16 0.741 -5.719 -2.765 13 HZ3 LYS 16 HZ3 LYS 16 0.274 -7.312 -3.090 No H/Q in entry = 13 In of MODEL 23 1 HA PRO 17 HA PRO 17 0.693 -4.756 6.981 2 HB2 PRO 17 HB2 PRO 17 3.200 -5.829 6.660 3 HB3 PRO 17 HB3 PRO 17 1.781 -6.754 7.162 4 HG2 PRO 17 HG2 PRO 17 3.028 -6.510 4.454 5 HG3 PRO 17 HG3 PRO 17 2.368 -7.946 5.260 6 HD2 PRO 17 HD2 PRO 17 0.993 -6.630 3.361 7 HD3 PRO 17 HD3 PRO 17 0.182 -7.381 4.751 No H/Q in entry = 7 In of MODEL 23 1 H ALA 18 H ALA 18 1.895 -3.084 7.759 2 HA ALA 18 HA ALA 18 2.724 -1.037 6.044 3 HB3 ALA 18 HB1 ALA 18 2.094 -0.577 8.329 4 HB2 ALA 18 HB2 ALA 18 3.748 -0.029 8.058 5 HB1 ALA 18 HB3 ALA 18 3.449 -1.533 8.930 No H/Q in entry = 5 In of MODEL 23 1 H GLY 19 H GLY 19 5.023 -0.067 6.205 2 HA3 GLY 19 HA2 GLY 19 7.231 -0.242 5.599 3 HA2 GLY 19 HA3 GLY 19 7.277 -1.670 6.622 No H/Q in entry = 3 In of MODEL 23 1 H THR 20 H THR 20 5.006 -1.732 4.054 2 HA THR 20 HA THR 20 6.813 -3.448 2.487 3 HB THR 20 HB THR 20 3.817 -3.689 2.835 4 HG1 THR 20 HG1 THR 20 4.516 -4.683 4.560 5 HG21 THR 20 HG21 THR 20 4.880 -4.424 0.591 6 HG23 THR 20 HG22 THR 20 3.774 -5.509 1.434 7 HG22 THR 20 HG23 THR 20 5.516 -5.767 1.541 No H/Q in entry = 7 In of MODEL 23 1 H THR 21 H THR 21 7.140 -2.888 0.424 2 HA THR 21 HA THR 21 6.344 -0.449 -0.620 3 HB THR 21 HB THR 21 6.790 -2.199 -2.812 4 HG1 THR 21 HG1 THR 21 7.758 -3.776 -1.795 5 HG22 THR 21 HG21 THR 21 9.199 -1.117 -2.426 6 HG21 THR 21 HG22 THR 21 8.225 -0.030 -1.435 7 HG23 THR 21 HG23 THR 21 7.845 -0.244 -3.145 No H/Q in entry = 7 In of MODEL 23 1 H CYS 22 H CYS 22 4.567 0.296 -1.563 2 HA CYS 22 HA CYS 22 2.465 -1.643 -2.248 3 HB2 CYS 22 HB2 CYS 22 0.965 0.450 -2.083 4 HB3 CYS 22 HB3 CYS 22 1.568 -0.262 -0.591 No H/Q in entry = 4 In of MODEL 23 1 H TRP 23 H TRP 23 4.715 -0.747 -3.971 2 HA TRP 23 HA TRP 23 3.190 -0.354 -6.340 3 HB2 TRP 23 HB2 TRP 23 4.045 2.003 -5.003 4 HB3 TRP 23 HB3 TRP 23 5.034 1.834 -6.451 5 HD1 TRP 23 HD1 TRP 23 1.547 0.484 -6.695 6 HE1 TRP 23 HE1 TRP 23 0.118 2.015 -8.188 7 HE3 TRP 23 HE3 TRP 23 4.758 4.426 -7.135 8 HZ2 TRP 23 HZ2 TRP 23 0.316 4.547 -9.382 9 HZ3 TRP 23 HZ3 TRP 23 4.057 6.374 -8.465 10 HH2 TRP 23 HH2 TRP 23 1.882 6.430 -9.569 No H/Q in entry = 10 In of MODEL 23 1 H LYS 24 H LYS 24 6.454 0.696 -5.507 2 HA LYS 24 HA LYS 24 8.479 0.166 -6.433 3 HB2 LYS 24 HB2 LYS 24 8.062 -1.801 -4.992 4 HB3 LYS 24 HB3 LYS 24 7.306 -2.618 -6.353 5 HG2 LYS 24 HG2 LYS 24 9.293 -3.013 -7.403 6 HG3 LYS 24 HG3 LYS 24 10.074 -1.597 -6.695 7 HD2 LYS 24 HD2 LYS 24 11.110 -3.313 -5.555 8 HD3 LYS 24 HD3 LYS 24 9.787 -2.911 -4.458 9 HE2 LYS 24 HE2 LYS 24 8.568 -4.739 -6.011 10 HE3 LYS 24 HE3 LYS 24 10.229 -5.323 -6.103 11 HZ2 LYS 24 HZ1 LYS 24 8.617 -6.069 -4.188 12 HZ1 LYS 24 HZ2 LYS 24 9.161 -4.640 -3.466 13 HZ3 LYS 24 HZ3 LYS 24 10.270 -5.840 -3.903 No H/Q in entry = 13 In of MODEL 23 1 H THR 25 H THR 25 6.258 0.802 -8.250 2 HA THR 25 HA THR 25 6.379 -0.846 -10.552 3 HB THR 25 HB THR 25 5.701 1.973 -11.014 4 HG1 THR 25 HG1 THR 25 4.729 2.224 -9.178 5 HG22 THR 25 HG21 THR 25 3.471 0.869 -11.587 6 HG21 THR 25 HG22 THR 25 4.334 -0.659 -11.401 7 HG23 THR 25 HG23 THR 25 4.863 0.511 -12.610 No H/Q in entry = 7 In of MODEL 23 1 H SER 26 H SER 26 7.066 0.090 -12.723 2 HA SER 26 HA SER 26 9.860 0.611 -12.630 3 HB2 SER 26 HB2 SER 26 7.815 0.239 -14.753 4 HB3 SER 26 HB3 SER 26 9.280 1.110 -15.206 5 HG SER 26 HG SER 26 10.493 -0.666 -14.521 No H/Q in entry = 5 In of MODEL 23 1 H VAL 27 H VAL 27 7.058 2.614 -12.693 2 HA VAL 27 HA VAL 27 8.558 4.961 -13.562 3 HB VAL 27 HB VAL 27 6.278 4.626 -14.445 4 HG13 VAL 27 HG11 VAL 27 4.337 4.908 -13.002 5 HG12 VAL 27 HG12 VAL 27 5.387 5.060 -11.593 6 HG11 VAL 27 HG13 VAL 27 5.307 3.533 -12.473 7 HG21 VAL 27 HG21 VAL 27 7.373 6.915 -13.973 8 HG23 VAL 27 HG22 VAL 27 6.193 7.038 -12.667 9 HG22 VAL 27 HG23 VAL 27 5.648 6.864 -14.336 No H/Q in entry = 9 In of MODEL 23 1 H SER 28 H SER 28 7.126 3.565 -10.687 2 HA SER 28 HA SER 28 8.548 5.501 -9.055 3 HB2 SER 28 HB2 SER 28 5.604 5.457 -9.373 4 HB3 SER 28 HB3 SER 28 6.206 5.607 -7.724 5 HG SER 28 HG SER 28 7.149 7.499 -8.218 No H/Q in entry = 5 In of MODEL 23 1 H SER 29 H SER 29 7.961 5.012 -6.631 2 HA SER 29 HA SER 29 7.262 2.327 -5.975 3 HB2 SER 29 HB2 SER 29 10.175 3.070 -5.602 4 HB3 SER 29 HB3 SER 29 9.413 1.528 -5.211 5 HG SER 29 HG SER 29 10.597 1.632 -7.257 No H/Q in entry = 5 In of MODEL 23 1 H HIS 30 H HIS 30 6.303 2.500 -4.058 2 HA HIS 30 HA HIS 30 7.396 4.404 -2.098 3 HB2 HIS 30 HB2 HIS 30 4.435 3.958 -2.401 4 HB3 HIS 30 HB3 HIS 30 5.267 5.261 -1.560 5 HD1 HIS 30 HD1 HIS 30 4.652 7.327 -2.782 6 HD2 HIS 30 HD2 HIS 30 5.596 4.218 -5.368 7 HE1 HIS 30 HE1 HIS 30 4.560 8.320 -5.093 8 HE2 HIS 30 HE2 HIS 30 4.964 6.382 -6.636 No H/Q in entry = 8 In of MODEL 23 1 H TYR 31 H TYR 31 5.988 4.015 0.056 2 HA TYR 31 HA TYR 31 5.982 1.112 0.556 3 HB2 TYR 31 HB2 TYR 31 7.269 3.335 2.077 4 HB3 TYR 31 HB3 TYR 31 6.604 1.983 2.989 5 HD1 TYR 31 HD1 TYR 31 8.586 2.345 -0.168 6 HD2 TYR 31 HD2 TYR 31 8.203 0.460 3.626 7 HE1 TYR 31 HE1 TYR 31 10.629 1.051 -0.612 8 HE2 TYR 31 HE2 TYR 31 10.246 -0.839 3.194 9 HH TYR 31 HH TYR 31 11.542 -1.320 0.306 No H/Q in entry = 9 In of MODEL 23 1 H CYS 32 H CYS 32 4.704 0.557 2.581 2 HA CYS 32 HA CYS 32 2.251 2.175 2.585 3 HB2 CYS 32 HB2 CYS 32 2.536 -0.496 2.094 4 HB3 CYS 32 HB3 CYS 32 2.145 -0.498 3.810 No H/Q in entry = 4 In of MODEL 23 1 H THR 33 H THR 33 0.992 2.007 4.685 2 HA THR 33 HA THR 33 2.830 2.239 6.975 3 HB THR 33 HB THR 33 1.712 4.134 7.769 4 HG1 THR 33 HG1 THR 33 -0.377 3.978 7.685 5 HG22 THR 33 HG21 THR 33 1.498 4.472 4.788 6 HG21 THR 33 HG22 THR 33 2.971 4.693 5.732 7 HG23 THR 33 HG23 THR 33 1.587 5.753 5.997 No H/Q in entry = 7 In of MODEL 23 1 H GLY 34 H GLY 34 0.874 0.115 5.823 2 HA3 GLY 34 HA2 GLY 34 -0.644 -1.414 6.631 3 HA2 GLY 34 HA3 GLY 34 0.236 -1.215 8.137 No H/Q in entry = 3 In of MODEL 23 1 H ARG 35 H ARG 35 -1.478 1.465 6.724 2 HA ARG 35 HA ARG 35 -3.547 1.186 8.805 3 HB2 ARG 35 HB2 ARG 35 -1.837 3.015 9.178 4 HB3 ARG 35 HB3 ARG 35 -2.488 3.806 7.749 5 HG2 ARG 35 HG2 ARG 35 -4.760 3.420 9.125 6 HG3 ARG 35 HG3 ARG 35 -3.614 3.559 10.460 7 HD2 ARG 35 HD2 ARG 35 -3.150 5.573 8.430 8 HD3 ARG 35 HD3 ARG 35 -4.798 5.642 9.051 9 HE ARG 35 HE ARG 35 -3.981 6.371 11.066 10 HH11 ARG 35 HH11 ARG 35 -1.341 5.145 9.139 11 HH12 ARG 35 HH12 ARG 35 -0.119 5.725 10.220 12 HH21 ARG 35 HH21 ARG 35 -2.374 7.134 12.488 13 HH22 ARG 35 HH22 ARG 35 -0.704 6.853 12.121 No H/Q in entry = 13 In of MODEL 23 1 H SER 36 H SER 36 -2.842 1.818 5.478 2 HA SER 36 HA SER 36 -5.616 1.563 4.782 3 HB2 SER 36 HB2 SER 36 -4.251 4.211 4.703 4 HB3 SER 36 HB3 SER 36 -5.316 3.800 3.360 5 HG SER 36 HG SER 36 -6.646 4.708 4.815 No H/Q in entry = 5 In of MODEL 23 1 H CYS 37 H CYS 37 -5.939 1.196 2.532 2 HA CYS 37 HA CYS 37 -3.606 0.089 1.243 3 HB2 CYS 37 HB2 CYS 37 -6.547 0.075 0.644 4 HB3 CYS 37 HB3 CYS 37 -5.385 -0.447 -0.573 No H/Q in entry = 4 In of MODEL 23 1 H GLU 38 H GLU 38 -4.798 3.137 1.412 2 HA GLU 38 HA GLU 38 -4.537 3.898 -1.354 3 HB2 GLU 38 HB2 GLU 38 -4.739 5.605 1.134 4 HB3 GLU 38 HB3 GLU 38 -4.862 6.191 -0.519 5 HG2 GLU 38 HG2 GLU 38 -6.716 4.032 0.288 6 HG3 GLU 38 HG3 GLU 38 -6.985 5.633 0.978 No H/Q in entry = 6 In of MODEL 23 1 H CYS 39 H CYS 39 -2.361 2.971 -1.580 2 HA CYS 39 HA CYS 39 -0.074 3.686 -0.264 3 HB2 CYS 39 HB2 CYS 39 -0.199 2.040 -2.112 4 HB3 CYS 39 HB3 CYS 39 -0.346 3.364 -3.261 No H/Q in entry = 4 In of MODEL 23 1 HA PRO 40 HA PRO 40 0.001 8.163 -0.657 2 HB2 PRO 40 HB2 PRO 40 2.869 7.638 -0.025 3 HB3 PRO 40 HB3 PRO 40 1.749 8.792 0.707 4 HG2 PRO 40 HG2 PRO 40 2.398 6.547 1.979 5 HG3 PRO 40 HG3 PRO 40 0.741 7.176 2.032 6 HD2 PRO 40 HD2 PRO 40 1.852 4.883 0.482 7 HD3 PRO 40 HD3 PRO 40 0.253 5.074 1.228 No H/Q in entry = 7 In of MODEL 23 1 H SER 41 H SER 41 1.046 9.732 -2.008 2 HA SER 41 HA SER 41 2.110 8.545 -4.462 3 HB2 SER 41 HB2 SER 41 0.233 9.970 -4.863 4 HB3 SER 41 HB3 SER 41 0.916 11.256 -3.868 5 HG SER 41 HG SER 41 1.221 10.878 -6.463 No H/Q in entry = 5 In of MODEL 23 1 H TYR 42 H TYR 42 3.715 8.916 -2.015 2 HA TYR 42 HA TYR 42 5.896 10.415 -3.255 3 HB2 TYR 42 HB2 TYR 42 6.419 11.647 -1.284 4 HB3 TYR 42 HB3 TYR 42 4.695 11.868 -1.563 5 HD1 TYR 42 HD1 TYR 42 7.182 10.073 0.502 6 HD2 TYR 42 HD2 TYR 42 3.097 11.168 0.048 7 HE1 TYR 42 HE1 TYR 42 6.727 9.292 2.787 8 HE2 TYR 42 HE2 TYR 42 2.629 10.391 2.334 9 HH TYR 42 HH TYR 42 3.806 9.980 4.417 No H/Q in entry = 9 In of MODEL 23 1 HA PRO 43 HA PRO 43 8.080 6.750 -2.030 2 HB2 PRO 43 HB2 PRO 43 10.610 7.580 -2.462 3 HB3 PRO 43 HB3 PRO 43 9.491 7.238 -3.788 4 HG2 PRO 43 HG2 PRO 43 10.239 9.875 -2.576 5 HG3 PRO 43 HG3 PRO 43 10.086 9.437 -4.288 6 HD2 PRO 43 HD2 PRO 43 8.139 10.750 -2.932 7 HD3 PRO 43 HD3 PRO 43 7.790 9.625 -4.260 No H/Q in entry = 7 In of MODEL 23 1 H GLY 44 H GLY 44 9.364 5.928 -0.343 2 HA3 GLY 44 HA2 GLY 44 9.160 7.227 2.127 3 HA2 GLY 44 HA3 GLY 44 10.179 5.834 1.799 No H/Q in entry = 3 In of MODEL 23 1 H ASN 45 H ASN 45 11.787 7.161 -0.209 2 HA ASN 45 HA ASN 45 13.814 8.200 1.427 3 HB2 ASN 45 HB2 ASN 45 13.444 8.592 -1.551 4 HB3 ASN 45 HB3 ASN 45 14.945 8.810 -0.656 5 HD21 ASN 45 HD21 ASN 45 16.016 7.269 -1.873 6 HD22 ASN 45 HD22 ASN 45 15.709 5.577 -1.700 No H/Q in entry = 6 In of MODEL 23 1 H GLY 46 H GLY 46 11.176 9.740 -0.273 2 HA3 GLY 46 HA2 GLY 46 11.877 12.261 1.057 3 HA2 GLY 46 HA3 GLY 46 11.629 12.275 -0.682 No H/Q in entry = 3 In of MODEL 24 1 H1 ALA 1 H3 ALA 1 -18.329 0.170 7.831 2 H2 ALA 1 H2 ALA 1 -19.845 0.155 8.635 3 H3 ALA 1 H1 ALA 1 -18.480 -0.592 9.359 4 HA ALA 1 HA ALA 1 -19.663 -2.332 8.542 5 HB1 ALA 1 HB1 ALA 1 -20.886 -2.367 6.552 6 HB3 ALA 1 HB2 ALA 1 -19.998 -1.002 5.875 7 HB2 ALA 1 HB3 ALA 1 -21.146 -0.742 7.188 No H/Q in entry = 7 In of MODEL 24 1 H MET 2 H MET 2 -17.756 -3.436 8.690 2 HA MET 2 HA MET 2 -15.508 -3.082 7.056 3 HB2 MET 2 HB2 MET 2 -16.301 -5.702 8.318 4 HB3 MET 2 HB3 MET 2 -14.680 -5.113 7.977 5 HG2 MET 2 HG2 MET 2 -15.454 -3.183 9.626 6 HG3 MET 2 HG3 MET 2 -16.506 -4.469 10.214 7 HE3 MET 2 HE1 MET 2 -12.423 -4.407 9.163 8 HE2 MET 2 HE2 MET 2 -12.099 -3.861 10.808 9 HE1 MET 2 HE3 MET 2 -13.215 -2.958 9.783 No H/Q in entry = 9 In of MODEL 24 1 H ASP 3 H ASP 3 -14.724 -4.247 5.279 2 HA ASP 3 HA ASP 3 -16.168 -6.314 3.993 3 HB2 ASP 3 HB2 ASP 3 -17.607 -4.249 3.537 4 HB3 ASP 3 HB3 ASP 3 -16.286 -3.687 2.517 No H/Q in entry = 4 In of MODEL 24 1 H CYS 4 H CYS 4 -13.482 -5.747 4.788 2 HA CYS 4 HA CYS 4 -11.349 -6.002 4.042 3 HB2 CYS 4 HB2 CYS 4 -12.967 -7.142 1.805 4 HB3 CYS 4 HB3 CYS 4 -11.241 -6.899 1.557 No H/Q in entry = 4 In of MODEL 24 1 H THR 5 H THR 5 -9.925 -5.452 1.918 2 HA THR 5 HA THR 5 -10.766 -2.829 0.902 3 HB THR 5 HB THR 5 -7.915 -2.919 1.445 4 HG1 THR 5 HG1 THR 5 -8.194 -3.979 3.280 5 HG23 THR 5 HG21 THR 5 -8.329 -0.807 2.558 6 HG22 THR 5 HG22 THR 5 -10.069 -1.080 2.457 7 HG21 THR 5 HG23 THR 5 -9.124 -0.854 0.985 No H/Q in entry = 7 In of MODEL 24 1 H THR 6 H THR 6 -9.965 -2.287 -1.133 2 HA THR 6 HA THR 6 -8.327 -4.321 -2.484 3 HB THR 6 HB THR 6 -9.743 -4.109 -4.494 4 HG1 THR 6 HG1 THR 6 -11.294 -2.459 -2.798 5 HG22 THR 6 HG21 THR 6 -11.979 -4.860 -3.066 6 HG21 THR 6 HG22 THR 6 -10.632 -5.305 -2.018 7 HG23 THR 6 HG23 THR 6 -10.707 -5.923 -3.668 No H/Q in entry = 7 In of MODEL 24 1 H GLY 7 H GLY 7 -6.587 -3.452 -3.398 2 HA3 GLY 7 HA2 GLY 7 -6.495 -1.290 -5.108 3 HA2 GLY 7 HA3 GLY 7 -6.215 -0.623 -3.508 No H/Q in entry = 3 In of MODEL 24 1 HA PRO 8 HA PRO 8 -2.102 -1.976 -5.034 2 HB2 PRO 8 HB2 PRO 8 -0.760 0.285 -4.527 3 HB3 PRO 8 HB3 PRO 8 -1.790 0.124 -5.954 4 HG2 PRO 8 HG2 PRO 8 -2.336 1.513 -3.367 5 HG3 PRO 8 HG3 PRO 8 -2.755 2.007 -5.016 6 HD2 PRO 8 HD2 PRO 8 -4.491 0.787 -3.235 7 HD3 PRO 8 HD3 PRO 8 -4.693 0.810 -4.997 No H/Q in entry = 7 In of MODEL 24 1 H CYS 9 H CYS 9 -2.603 0.027 -2.114 2 HA CYS 9 HA CYS 9 -0.358 -0.954 -0.720 3 HB2 CYS 9 HB2 CYS 9 -2.317 0.989 -0.286 4 HB3 CYS 9 HB3 CYS 9 -2.507 -0.141 1.050 No H/Q in entry = 4 In of MODEL 24 1 H CYS 10 H CYS 10 -3.796 -1.828 -0.493 2 HA CYS 10 HA CYS 10 -3.239 -3.971 1.347 3 HB2 CYS 10 HB2 CYS 10 -5.616 -4.396 1.303 4 HB3 CYS 10 HB3 CYS 10 -5.345 -2.664 1.434 No H/Q in entry = 4 In of MODEL 24 1 H ARG 11 H ARG 11 -3.056 -6.100 0.934 2 HA ARG 11 HA ARG 11 -2.244 -6.992 -1.572 3 HB2 ARG 11 HB2 ARG 11 -1.645 -8.169 0.463 4 HB3 ARG 11 HB3 ARG 11 -3.329 -8.571 0.766 5 HG2 ARG 11 HG2 ARG 11 -3.397 -10.112 -0.995 6 HG3 ARG 11 HG3 ARG 11 -1.916 -9.480 -1.718 7 HD2 ARG 11 HD2 ARG 11 -0.907 -10.196 0.623 8 HD3 ARG 11 HD3 ARG 11 -2.278 -11.304 0.602 9 HE ARG 11 HE ARG 11 -1.109 -11.618 -1.844 10 HH11 ARG 11 HH11 ARG 11 -0.004 -11.863 1.457 11 HH12 ARG 11 HH12 ARG 11 1.193 -13.062 1.098 12 HH21 ARG 11 HH21 ARG 11 0.464 -13.195 -2.317 13 HH22 ARG 11 HH22 ARG 11 1.460 -13.818 -1.044 No H/Q in entry = 13 In of MODEL 24 1 H GLN 12 H GLN 12 -5.098 -8.422 -0.014 2 HA GLN 12 HA GLN 12 -6.689 -7.899 -2.402 3 HB2 GLN 12 HB2 GLN 12 -5.354 -10.195 -2.392 4 HB3 GLN 12 HB3 GLN 12 -6.716 -10.699 -1.403 5 HG2 GLN 12 HG2 GLN 12 -8.244 -10.393 -3.123 6 HG3 GLN 12 HG3 GLN 12 -7.158 -9.340 -4.028 7 HE21 GLN 12 HE21 GLN 12 -8.498 -12.310 -3.987 8 HE22 GLN 12 HE22 GLN 12 -7.326 -13.184 -4.907 No H/Q in entry = 8 In of MODEL 24 1 H CYS 13 H CYS 13 -6.568 -7.598 0.769 2 HA CYS 13 HA CYS 13 -9.376 -7.410 1.080 3 HB2 CYS 13 HB2 CYS 13 -8.264 -9.972 1.605 4 HB3 CYS 13 HB3 CYS 13 -8.731 -9.270 3.150 No H/Q in entry = 4 In of MODEL 24 1 H LYS 14 H LYS 14 -6.230 -7.658 2.693 2 HA LYS 14 HA LYS 14 -7.125 -5.521 4.512 3 HB2 LYS 14 HB2 LYS 14 -5.702 -8.071 5.111 4 HB3 LYS 14 HB3 LYS 14 -5.278 -6.646 6.049 5 HG2 LYS 14 HG2 LYS 14 -6.929 -7.402 7.380 6 HG3 LYS 14 HG3 LYS 14 -7.944 -6.513 6.242 7 HD2 LYS 14 HD2 LYS 14 -8.664 -8.435 5.180 8 HD3 LYS 14 HD3 LYS 14 -7.254 -9.366 5.687 9 HE2 LYS 14 HE2 LYS 14 -8.083 -9.391 7.980 10 HE3 LYS 14 HE3 LYS 14 -9.478 -8.427 7.496 11 HZ2 LYS 14 HZ1 LYS 14 -9.648 -11.005 7.673 12 HZ1 LYS 14 HZ2 LYS 14 -8.966 -10.972 6.125 13 HZ3 LYS 14 HZ3 LYS 14 -10.435 -10.185 6.418 No H/Q in entry = 13 In of MODEL 24 1 H LEU 15 H LEU 15 -5.671 -3.902 4.976 2 HA LEU 15 HA LEU 15 -3.856 -3.129 3.038 3 HB2 LEU 15 HB2 LEU 15 -2.895 -1.660 4.909 4 HB3 LEU 15 HB3 LEU 15 -4.576 -1.438 4.464 5 HG LEU 15 HG LEU 15 -4.567 -3.357 6.530 6 HD11 LEU 15 HD11 LEU 15 -2.206 -2.039 6.772 7 HD13 LEU 15 HD12 LEU 15 -3.106 -2.747 8.114 8 HD12 LEU 15 HD13 LEU 15 -3.271 -1.030 7.750 9 HD22 LEU 15 HD21 LEU 15 -6.403 -2.037 6.579 10 HD21 LEU 15 HD22 LEU 15 -5.518 -0.596 6.077 11 HD23 LEU 15 HD23 LEU 15 -5.438 -1.142 7.752 No H/Q in entry = 11 In of MODEL 24 1 H LYS 16 H LYS 16 -1.820 -3.675 2.548 2 HA LYS 16 HA LYS 16 -0.551 -5.871 3.724 3 HB2 LYS 16 HB2 LYS 16 0.479 -3.678 1.927 4 HB3 LYS 16 HB3 LYS 16 1.490 -5.019 2.448 5 HG2 LYS 16 HG2 LYS 16 -0.062 -6.594 1.406 6 HG3 LYS 16 HG3 LYS 16 -1.070 -5.246 0.878 7 HD2 LYS 16 HD2 LYS 16 1.471 -4.584 -0.018 8 HD3 LYS 16 HD3 LYS 16 1.358 -6.323 -0.294 9 HE2 LYS 16 HE2 LYS 16 -1.083 -5.424 -1.158 10 HE3 LYS 16 HE3 LYS 16 -0.007 -4.111 -1.632 11 HZ3 LYS 16 HZ1 LYS 16 1.344 -5.642 -2.852 12 HZ2 LYS 16 HZ2 LYS 16 -0.261 -5.848 -3.345 13 HZ1 LYS 16 HZ3 LYS 16 0.451 -6.968 -2.296 No H/Q in entry = 13 In of MODEL 24 1 HA PRO 17 HA PRO 17 1.568 -4.370 7.279 2 HB2 PRO 17 HB2 PRO 17 4.077 -5.463 6.941 3 HB3 PRO 17 HB3 PRO 17 2.679 -6.339 7.572 4 HG2 PRO 17 HG2 PRO 17 3.813 -6.318 4.806 5 HG3 PRO 17 HG3 PRO 17 3.169 -7.678 5.745 6 HD2 PRO 17 HD2 PRO 17 1.733 -6.504 3.805 7 HD3 PRO 17 HD3 PRO 17 0.968 -7.114 5.288 No H/Q in entry = 7 In of MODEL 24 1 H ALA 18 H ALA 18 2.435 -2.448 7.745 2 HA ALA 18 HA ALA 18 3.293 -0.583 5.945 3 HB2 ALA 18 HB1 ALA 18 4.006 0.727 7.747 4 HB1 ALA 18 HB2 ALA 18 4.459 -0.681 8.708 5 HB3 ALA 18 HB3 ALA 18 2.757 -0.312 8.432 No H/Q in entry = 5 In of MODEL 24 1 H GLY 19 H GLY 19 5.443 0.389 5.605 2 HA3 GLY 19 HA2 GLY 19 7.688 0.280 5.090 3 HA2 GLY 19 HA3 GLY 19 7.804 -1.136 6.125 No H/Q in entry = 3 In of MODEL 24 1 H THR 20 H THR 20 5.355 -1.513 3.848 2 HA THR 20 HA THR 20 7.150 -3.080 2.116 3 HB THR 20 HB THR 20 4.220 -3.524 2.728 4 HG1 THR 20 HG1 THR 20 5.548 -4.146 4.438 5 HG22 THR 20 HG21 THR 20 5.935 -5.539 1.369 6 HG21 THR 20 HG22 THR 20 5.188 -4.252 0.421 7 HG23 THR 20 HG23 THR 20 4.181 -5.355 1.359 No H/Q in entry = 7 In of MODEL 24 1 H THR 21 H THR 21 7.416 -2.274 0.146 2 HA THR 21 HA THR 21 6.303 -0.025 -0.897 3 HB THR 21 HB THR 21 8.208 -0.999 -1.948 4 HG1 THR 21 HG1 THR 21 6.144 -1.280 -3.856 5 HG21 THR 21 HG21 THR 21 6.551 -3.394 -2.070 6 HG23 THR 21 HG22 THR 21 8.305 -3.219 -2.008 7 HG22 THR 21 HG23 THR 21 7.455 -3.053 -3.546 No H/Q in entry = 7 In of MODEL 24 1 H CYS 22 H CYS 22 4.277 0.527 -1.278 2 HA CYS 22 HA CYS 22 2.295 -1.525 -1.876 3 HB2 CYS 22 HB2 CYS 22 0.671 0.392 -1.623 4 HB3 CYS 22 HB3 CYS 22 1.604 -0.001 -0.185 No H/Q in entry = 4 In of MODEL 24 1 H TRP 23 H TRP 23 4.239 -0.858 -3.916 2 HA TRP 23 HA TRP 23 2.536 -0.669 -6.125 3 HB2 TRP 23 HB2 TRP 23 2.895 1.811 -5.018 4 HB3 TRP 23 HB3 TRP 23 4.154 1.777 -6.248 5 HD1 TRP 23 HD1 TRP 23 1.773 -0.255 -7.855 6 HE1 TRP 23 HE1 TRP 23 0.158 1.071 -9.358 7 HE3 TRP 23 HE3 TRP 23 2.593 4.414 -5.985 8 HZ2 TRP 23 HZ2 TRP 23 -0.657 3.748 -9.696 9 HZ3 TRP 23 HZ3 TRP 23 1.365 6.313 -6.954 10 HH2 TRP 23 HH2 TRP 23 -0.223 5.982 -8.777 No H/Q in entry = 10 In of MODEL 24 1 H LYS 24 H LYS 24 5.710 0.804 -5.577 2 HA LYS 24 HA LYS 24 7.779 0.334 -6.399 3 HB2 LYS 24 HB2 LYS 24 7.235 -1.943 -5.456 4 HB3 LYS 24 HB3 LYS 24 6.709 -2.407 -7.067 5 HG2 LYS 24 HG2 LYS 24 8.816 -3.118 -7.304 6 HG3 LYS 24 HG3 LYS 24 9.175 -1.415 -7.596 7 HD2 LYS 24 HD2 LYS 24 9.328 -1.393 -4.943 8 HD3 LYS 24 HD3 LYS 24 9.716 -3.094 -5.207 9 HE2 LYS 24 HE2 LYS 24 11.705 -2.628 -6.190 10 HE3 LYS 24 HE3 LYS 24 11.112 -1.141 -6.929 11 HZ2 LYS 24 HZ1 LYS 24 12.107 -1.560 -4.181 12 HZ1 LYS 24 HZ2 LYS 24 11.124 -0.236 -4.558 13 HZ3 LYS 24 HZ3 LYS 24 12.617 -0.427 -5.330 No H/Q in entry = 13 In of MODEL 24 1 H THR 25 H THR 25 5.583 1.357 -8.071 2 HA THR 25 HA THR 25 5.506 0.316 -10.631 3 HB THR 25 HB THR 25 5.241 3.125 -9.574 4 HG1 THR 25 HG1 THR 25 3.341 2.330 -9.261 5 HG21 THR 25 HG21 THR 25 6.069 3.351 -11.874 6 HG23 THR 25 HG22 THR 25 4.397 3.882 -11.699 7 HG22 THR 25 HG23 THR 25 4.753 2.318 -12.432 No H/Q in entry = 7 In of MODEL 24 1 H SER 26 H SER 26 6.619 0.864 -12.575 2 HA SER 26 HA SER 26 9.456 1.095 -12.211 3 HB2 SER 26 HB2 SER 26 8.316 -0.372 -13.934 4 HB3 SER 26 HB3 SER 26 7.957 1.100 -14.835 5 HG SER 26 HG SER 26 10.082 -0.264 -15.102 No H/Q in entry = 5 In of MODEL 24 1 H VAL 27 H VAL 27 8.687 3.350 -11.184 2 HA VAL 27 HA VAL 27 10.048 5.371 -12.399 3 HB VAL 27 HB VAL 27 8.505 5.341 -14.277 4 HG11 VAL 27 HG11 VAL 27 6.418 5.522 -12.137 5 HG13 VAL 27 HG12 VAL 27 6.527 4.403 -13.496 6 HG12 VAL 27 HG13 VAL 27 6.091 6.089 -13.774 7 HG22 VAL 27 HG21 VAL 27 7.907 7.650 -14.345 8 HG21 VAL 27 HG22 VAL 27 9.404 7.515 -13.422 9 HG23 VAL 27 HG23 VAL 27 7.870 7.750 -12.584 No H/Q in entry = 9 In of MODEL 24 1 H SER 28 H SER 28 7.264 4.458 -10.506 2 HA SER 28 HA SER 28 7.529 6.878 -8.875 3 HB2 SER 28 HB2 SER 28 5.285 5.500 -9.847 4 HB3 SER 28 HB3 SER 28 5.320 5.180 -8.113 5 HG SER 28 HG SER 28 4.547 7.391 -9.356 No H/Q in entry = 5 In of MODEL 24 1 H SER 29 H SER 29 6.498 3.584 -8.079 2 HA SER 29 HA SER 29 7.068 2.163 -6.399 3 HB2 SER 29 HB2 SER 29 9.670 3.441 -5.804 4 HB3 SER 29 HB3 SER 29 9.292 1.750 -6.134 5 HG SER 29 HG SER 29 9.383 2.139 -8.286 No H/Q in entry = 5 In of MODEL 24 1 H HIS 30 H HIS 30 6.068 2.316 -4.525 2 HA HIS 30 HA HIS 30 6.699 4.582 -2.759 3 HB2 HIS 30 HB2 HIS 30 3.956 3.406 -3.261 4 HB3 HIS 30 HB3 HIS 30 4.326 4.724 -2.149 5 HD1 HIS 30 HD1 HIS 30 3.521 6.836 -3.147 6 HD2 HIS 30 HD2 HIS 30 5.167 4.309 -6.005 7 HE1 HIS 30 HE1 HIS 30 3.420 8.110 -5.314 8 HE2 HIS 30 HE2 HIS 30 4.268 6.499 -7.044 No H/Q in entry = 8 In of MODEL 24 1 H TYR 31 H TYR 31 5.031 3.839 -0.635 2 HA TYR 31 HA TYR 31 5.686 1.104 0.071 3 HB2 TYR 31 HB2 TYR 31 7.081 3.465 1.192 4 HB3 TYR 31 HB3 TYR 31 6.595 2.220 2.339 5 HD1 TYR 31 HD1 TYR 31 9.040 3.212 -0.055 6 HD2 TYR 31 HD2 TYR 31 7.322 -0.192 1.830 7 HE1 TYR 31 HE1 TYR 31 11.014 1.881 -0.672 8 HE2 TYR 31 HE2 TYR 31 9.289 -1.533 1.219 9 HH TYR 31 HH TYR 31 12.145 -0.321 0.358 No H/Q in entry = 9 In of MODEL 24 1 H CYS 32 H CYS 32 4.274 0.210 1.468 2 HA CYS 32 HA CYS 32 1.931 1.735 2.139 3 HB2 CYS 32 HB2 CYS 32 2.231 -0.832 1.472 4 HB3 CYS 32 HB3 CYS 32 2.339 -1.009 3.219 No H/Q in entry = 4 In of MODEL 24 1 H THR 33 H THR 33 1.161 2.229 4.177 2 HA THR 33 HA THR 33 3.206 2.269 6.280 3 HB THR 33 HB THR 33 2.161 4.162 7.178 4 HG1 THR 33 HG1 THR 33 -0.129 3.342 5.740 5 HG21 THR 33 HG21 THR 33 2.800 4.255 4.504 6 HG23 THR 33 HG22 THR 33 2.503 5.637 5.559 7 HG22 THR 33 HG23 THR 33 1.195 4.980 4.575 No H/Q in entry = 7 In of MODEL 24 1 H GLY 34 H GLY 34 1.190 0.069 5.457 2 HA3 GLY 34 HA2 GLY 34 -0.193 -1.452 6.496 3 HA2 GLY 34 HA3 GLY 34 0.872 -1.194 7.868 No H/Q in entry = 3 In of MODEL 24 1 H ARG 35 H ARG 35 -1.538 0.912 6.303 2 HA ARG 35 HA ARG 35 -3.091 0.890 8.787 3 HB2 ARG 35 HB2 ARG 35 -1.811 3.248 7.485 4 HB3 ARG 35 HB3 ARG 35 -3.378 3.464 8.254 5 HG2 ARG 35 HG2 ARG 35 -2.232 2.280 10.276 6 HG3 ARG 35 HG3 ARG 35 -0.744 2.790 9.475 7 HD2 ARG 35 HD2 ARG 35 -2.696 4.928 9.580 8 HD3 ARG 35 HD3 ARG 35 -2.325 4.306 11.187 9 HE ARG 35 HE ARG 35 -0.216 5.191 11.013 10 HH11 ARG 35 HH11 ARG 35 -1.726 5.213 7.866 11 HH12 ARG 35 HH12 ARG 35 -0.480 6.170 7.138 12 HH21 ARG 35 HH21 ARG 35 1.422 6.450 10.057 13 HH22 ARG 35 HH22 ARG 35 1.307 6.872 8.381 No H/Q in entry = 13 In of MODEL 24 1 H SER 36 H SER 36 -2.961 1.898 5.398 2 HA SER 36 HA SER 36 -5.778 1.146 5.134 3 HB2 SER 36 HB2 SER 36 -6.344 3.168 3.931 4 HB3 SER 36 HB3 SER 36 -5.658 3.617 5.492 5 HG SER 36 HG SER 36 -4.297 3.589 3.000 No H/Q in entry = 5 In of MODEL 24 1 H CYS 37 H CYS 37 -6.455 0.909 2.855 2 HA CYS 37 HA CYS 37 -4.441 -0.503 1.373 3 HB2 CYS 37 HB2 CYS 37 -6.702 -1.374 1.424 4 HB3 CYS 37 HB3 CYS 37 -7.332 0.123 0.750 No H/Q in entry = 4 In of MODEL 24 1 H GLU 38 H GLU 38 -5.338 2.730 1.534 2 HA GLU 38 HA GLU 38 -4.918 3.369 -1.246 3 HB2 GLU 38 HB2 GLU 38 -6.423 4.634 0.392 4 HB3 GLU 38 HB3 GLU 38 -4.944 5.327 1.042 5 HG2 GLU 38 HG2 GLU 38 -5.200 5.511 -1.870 6 HG3 GLU 38 HG3 GLU 38 -6.419 6.404 -0.960 No H/Q in entry = 6 In of MODEL 24 1 H CYS 39 H CYS 39 -2.892 2.976 -1.957 2 HA CYS 39 HA CYS 39 -0.551 3.321 -0.404 3 HB2 CYS 39 HB2 CYS 39 -0.613 1.793 -2.314 4 HB3 CYS 39 HB3 CYS 39 -0.886 3.144 -3.409 No H/Q in entry = 4 In of MODEL 24 1 HA PRO 40 HA PRO 40 -0.355 7.795 -0.539 2 HB2 PRO 40 HB2 PRO 40 2.365 7.910 0.061 3 HB3 PRO 40 HB3 PRO 40 1.051 7.887 1.240 4 HG2 PRO 40 HG2 PRO 40 2.772 5.650 0.272 5 HG3 PRO 40 HG3 PRO 40 2.143 5.962 1.900 6 HD2 PRO 40 HD2 PRO 40 1.057 4.091 0.327 7 HD3 PRO 40 HD3 PRO 40 0.049 5.094 1.391 No H/Q in entry = 7 In of MODEL 24 1 H SER 41 H SER 41 0.829 9.456 -1.714 2 HA SER 41 HA SER 41 1.728 8.454 -4.311 3 HB2 SER 41 HB2 SER 41 1.258 11.356 -3.709 4 HB3 SER 41 HB3 SER 41 1.072 10.492 -5.235 5 HG SER 41 HG SER 41 -0.934 10.211 -4.722 No H/Q in entry = 5 In of MODEL 24 1 H TYR 42 H TYR 42 3.442 8.405 -1.922 2 HA TYR 42 HA TYR 42 5.737 9.726 -3.110 3 HB2 TYR 42 HB2 TYR 42 6.387 10.932 -1.143 4 HB3 TYR 42 HB3 TYR 42 4.724 11.376 -1.507 5 HD1 TYR 42 HD1 TYR 42 6.801 9.213 0.680 6 HD2 TYR 42 HD2 TYR 42 3.029 11.091 0.098 7 HE1 TYR 42 HE1 TYR 42 6.148 8.592 2.967 8 HE2 TYR 42 HE2 TYR 42 2.364 10.477 2.385 9 HH TYR 42 HH TYR 42 3.710 8.203 4.144 No H/Q in entry = 9 In of MODEL 24 1 HA PRO 43 HA PRO 43 7.604 5.975 -1.682 2 HB2 PRO 43 HB2 PRO 43 10.201 6.582 -2.018 3 HB3 PRO 43 HB3 PRO 43 9.113 6.347 -3.392 4 HG2 PRO 43 HG2 PRO 43 10.056 8.899 -2.139 5 HG3 PRO 43 HG3 PRO 43 9.915 8.483 -3.857 6 HD2 PRO 43 HD2 PRO 43 8.056 9.960 -2.515 7 HD3 PRO 43 HD3 PRO 43 7.663 8.930 -3.907 No H/Q in entry = 7 In of MODEL 24 1 H GLY 44 H GLY 44 8.416 5.097 0.176 2 HA3 GLY 44 HA2 GLY 44 8.398 6.596 2.541 3 HA2 GLY 44 HA3 GLY 44 9.067 4.980 2.374 No H/Q in entry = 3 In of MODEL 24 1 H ASN 45 H ASN 45 11.044 5.754 0.390 2 HA ASN 45 HA ASN 45 12.982 6.936 2.229 3 HB2 ASN 45 HB2 ASN 45 13.277 4.737 0.809 4 HB3 ASN 45 HB3 ASN 45 13.726 5.866 -0.466 5 HD21 ASN 45 HD21 ASN 45 14.416 5.130 2.929 6 HD22 ASN 45 HD22 ASN 45 16.103 5.494 2.844 No H/Q in entry = 6 In of MODEL 24 1 H GLY 46 H GLY 46 12.099 9.097 1.987 2 HA3 GLY 46 HA2 GLY 46 13.419 10.988 0.809 3 HA2 GLY 46 HA3 GLY 46 12.629 10.345 -0.623 No H/Q in entry = 3 In of MODEL 25 1 H1 ALA 1 H2 ALA 1 -21.556 -7.953 4.803 2 H2 ALA 1 H1 ALA 1 -22.332 -6.571 4.145 3 H3 ALA 1 H3 ALA 1 -21.186 -7.437 3.209 4 HA ALA 1 HA ALA 1 -20.252 -5.431 4.034 5 HB2 ALA 1 HB1 ALA 1 -20.379 -4.731 6.181 6 HB3 ALA 1 HB2 ALA 1 -20.315 -6.368 6.835 7 HB1 ALA 1 HB3 ALA 1 -21.825 -5.740 6.176 No H/Q in entry = 7 In of MODEL 25 1 H MET 2 H MET 2 -18.042 -5.326 4.984 2 HA MET 2 HA MET 2 -16.647 -7.612 5.829 3 HB2 MET 2 HB2 MET 2 -15.271 -7.944 3.732 4 HB3 MET 2 HB3 MET 2 -16.922 -8.545 3.665 5 HG2 MET 2 HG2 MET 2 -16.973 -7.481 1.701 6 HG3 MET 2 HG3 MET 2 -17.271 -6.055 2.692 7 HE1 MET 2 HE1 MET 2 -15.975 -7.241 -0.043 8 HE3 MET 2 HE2 MET 2 -14.211 -7.262 -0.064 9 HE2 MET 2 HE3 MET 2 -15.082 -5.805 -0.546 No H/Q in entry = 9 In of MODEL 25 1 H ASP 3 H ASP 3 -16.335 -4.670 3.864 2 HA ASP 3 HA ASP 3 -14.914 -2.898 3.986 3 HB2 ASP 3 HB2 ASP 3 -14.443 -3.835 6.823 4 HB3 ASP 3 HB3 ASP 3 -14.099 -2.231 6.183 No H/Q in entry = 4 In of MODEL 25 1 H CYS 4 H CYS 4 -13.530 -3.964 2.456 2 HA CYS 4 HA CYS 4 -11.088 -5.119 3.616 3 HB2 CYS 4 HB2 CYS 4 -12.457 -5.445 0.971 4 HB3 CYS 4 HB3 CYS 4 -10.727 -5.744 1.095 No H/Q in entry = 4 In of MODEL 25 1 H THR 5 H THR 5 -12.331 -2.456 1.775 2 HA THR 5 HA THR 5 -11.377 -0.542 0.998 3 HB THR 5 HB THR 5 -8.835 -1.108 2.462 4 HG1 THR 5 HG1 THR 5 -11.345 -0.609 3.672 5 HG23 THR 5 HG21 THR 5 -8.829 1.175 2.969 6 HG22 THR 5 HG22 THR 5 -10.535 1.357 2.558 7 HG21 THR 5 HG23 THR 5 -9.346 1.076 1.286 No H/Q in entry = 7 In of MODEL 25 1 H THR 6 H THR 6 -11.331 -2.095 -0.965 2 HA THR 6 HA THR 6 -8.965 -3.235 -1.897 3 HB THR 6 HB THR 6 -10.001 -2.962 -4.179 4 HG1 THR 6 HG1 THR 6 -12.168 -1.845 -2.742 5 HG23 THR 6 HG21 THR 6 -11.424 -4.685 -3.894 6 HG22 THR 6 HG22 THR 6 -12.214 -3.949 -2.499 7 HG21 THR 6 HG23 THR 6 -10.650 -4.744 -2.311 No H/Q in entry = 7 In of MODEL 25 1 H GLY 7 H GLY 7 -7.076 -2.264 -2.181 2 HA3 GLY 7 HA2 GLY 7 -6.897 0.081 -3.866 3 HA2 GLY 7 HA3 GLY 7 -6.424 0.356 -2.196 No H/Q in entry = 3 In of MODEL 25 1 HA PRO 8 HA PRO 8 -2.829 -1.241 -4.883 2 HB2 PRO 8 HB2 PRO 8 -1.559 1.209 -3.817 3 HB3 PRO 8 HB3 PRO 8 -1.548 0.563 -5.459 4 HG2 PRO 8 HG2 PRO 8 -2.992 2.724 -4.824 5 HG3 PRO 8 HG3 PRO 8 -3.580 1.526 -5.993 6 HD2 PRO 8 HD2 PRO 8 -4.360 1.930 -3.135 7 HD3 PRO 8 HD3 PRO 8 -5.372 1.505 -4.532 No H/Q in entry = 7 In of MODEL 25 1 H CYS 9 H CYS 9 -2.801 0.424 -1.728 2 HA CYS 9 HA CYS 9 -0.536 -0.963 -0.725 3 HB2 CYS 9 HB2 CYS 9 -2.360 1.050 0.213 4 HB3 CYS 9 HB3 CYS 9 -2.169 -0.181 1.455 No H/Q in entry = 4 In of MODEL 25 1 H CYS 10 H CYS 10 -3.975 -1.598 -0.723 2 HA CYS 10 HA CYS 10 -4.077 -3.614 1.217 3 HB2 CYS 10 HB2 CYS 10 -5.858 -2.428 -0.611 4 HB3 CYS 10 HB3 CYS 10 -5.899 -4.151 -0.960 No H/Q in entry = 4 In of MODEL 25 1 H ARG 11 H ARG 11 -3.382 -5.657 1.248 2 HA ARG 11 HA ARG 11 -2.043 -6.725 -1.089 3 HB2 ARG 11 HB2 ARG 11 -1.566 -6.909 1.614 4 HB3 ARG 11 HB3 ARG 11 -2.265 -8.479 1.248 5 HG2 ARG 11 HG2 ARG 11 -0.578 -8.701 -0.590 6 HG3 ARG 11 HG3 ARG 11 0.185 -7.235 0.029 7 HD2 ARG 11 HD2 ARG 11 1.014 -8.279 1.862 8 HD3 ARG 11 HD3 ARG 11 -0.369 -9.363 2.002 9 HE ARG 11 HE ARG 11 1.249 -9.956 -0.276 10 HH11 ARG 11 HH11 ARG 11 0.981 -10.402 3.175 11 HH12 ARG 11 HH12 ARG 11 1.906 -11.865 3.184 12 HH21 ARG 11 HH21 ARG 11 2.466 -11.882 -0.266 13 HH22 ARG 11 HH22 ARG 11 2.749 -12.706 1.231 No H/Q in entry = 13 In of MODEL 25 1 H GLN 12 H GLN 12 -5.143 -6.840 0.184 2 HA GLN 12 HA GLN 12 -6.289 -8.410 -1.733 3 HB2 GLN 12 HB2 GLN 12 -6.728 -10.536 -0.340 4 HB3 GLN 12 HB3 GLN 12 -5.172 -10.380 -1.143 5 HG2 GLN 12 HG2 GLN 12 -4.051 -9.941 0.851 6 HG3 GLN 12 HG3 GLN 12 -5.538 -9.528 1.703 7 HE21 GLN 12 HE21 GLN 12 -3.947 -12.231 0.060 8 HE22 GLN 12 HE22 GLN 12 -4.542 -13.456 1.124 No H/Q in entry = 8 In of MODEL 25 1 H CYS 13 H CYS 13 -6.239 -7.393 1.588 2 HA CYS 13 HA CYS 13 -8.890 -6.411 1.481 3 HB2 CYS 13 HB2 CYS 13 -9.457 -8.784 1.748 4 HB3 CYS 13 HB3 CYS 13 -8.463 -8.863 3.199 No H/Q in entry = 4 In of MODEL 25 1 H LYS 14 H LYS 14 -6.086 -7.319 3.391 2 HA LYS 14 HA LYS 14 -6.750 -5.202 5.321 3 HB2 LYS 14 HB2 LYS 14 -5.253 -7.768 5.526 4 HB3 LYS 14 HB3 LYS 14 -4.713 -6.429 6.529 5 HG2 LYS 14 HG2 LYS 14 -7.097 -6.239 7.340 6 HG3 LYS 14 HG3 LYS 14 -7.396 -7.779 6.533 7 HD2 LYS 14 HD2 LYS 14 -6.910 -8.330 8.771 8 HD3 LYS 14 HD3 LYS 14 -5.435 -8.688 7.872 9 HE2 LYS 14 HE2 LYS 14 -4.906 -6.161 8.534 10 HE3 LYS 14 HE3 LYS 14 -5.982 -6.567 9.870 11 HZ2 LYS 14 HZ1 LYS 14 -3.484 -6.982 10.141 12 HZ1 LYS 14 HZ2 LYS 14 -3.732 -8.337 9.160 13 HZ3 LYS 14 HZ3 LYS 14 -4.551 -8.200 10.633 No H/Q in entry = 13 In of MODEL 25 1 H LEU 15 H LEU 15 -5.522 -3.423 5.434 2 HA LEU 15 HA LEU 15 -3.809 -2.603 3.465 3 HB2 LEU 15 HB2 LEU 15 -2.816 -1.097 5.354 4 HB3 LEU 15 HB3 LEU 15 -4.472 -0.878 4.821 5 HG LEU 15 HG LEU 15 -4.143 -2.752 7.069 6 HD13 LEU 15 HD11 LEU 15 -3.286 -1.385 8.628 7 HD12 LEU 15 HD12 LEU 15 -4.058 0.047 7.947 8 HD11 LEU 15 HD13 LEU 15 -2.557 -0.561 7.250 9 HD21 LEU 15 HD21 LEU 15 -6.226 -1.504 5.890 10 HD23 LEU 15 HD22 LEU 15 -5.902 -0.397 7.225 11 HD22 LEU 15 HD23 LEU 15 -6.243 -2.097 7.551 No H/Q in entry = 11 In of MODEL 25 1 H LYS 16 H LYS 16 -1.933 -3.349 2.777 2 HA LYS 16 HA LYS 16 -0.411 -5.329 3.881 3 HB2 LYS 16 HB2 LYS 16 0.245 -3.092 2.001 4 HB3 LYS 16 HB3 LYS 16 1.535 -4.141 2.571 5 HG2 LYS 16 HG2 LYS 16 0.385 -6.082 1.676 6 HG3 LYS 16 HG3 LYS 16 -0.956 -5.062 1.152 7 HD2 LYS 16 HD2 LYS 16 1.168 -3.798 0.009 8 HD3 LYS 16 HD3 LYS 16 1.684 -5.484 -0.060 9 HE2 LYS 16 HE2 LYS 16 0.105 -6.043 -1.572 10 HE3 LYS 16 HE3 LYS 16 -1.104 -4.976 -0.857 11 HZ1 LYS 16 HZ1 LYS 16 1.179 -3.821 -2.311 12 HZ3 LYS 16 HZ2 LYS 16 -0.370 -3.185 -2.072 13 HZ2 LYS 16 HZ3 LYS 16 -0.135 -4.442 -3.179 No H/Q in entry = 13 In of MODEL 25 1 HA PRO 17 HA PRO 17 1.664 -3.769 7.448 2 HB2 PRO 17 HB2 PRO 17 4.116 -5.005 7.129 3 HB3 PRO 17 HB3 PRO 17 2.685 -5.769 7.829 4 HG2 PRO 17 HG2 PRO 17 3.772 -5.960 5.052 5 HG3 PRO 17 HG3 PRO 17 3.056 -7.225 6.068 6 HD2 PRO 17 HD2 PRO 17 1.672 -6.069 4.082 7 HD3 PRO 17 HD3 PRO 17 0.889 -6.546 5.604 No H/Q in entry = 7 In of MODEL 25 1 H ALA 18 H ALA 18 2.640 -1.885 7.842 2 HA ALA 18 HA ALA 18 3.596 -0.150 5.952 3 HB2 ALA 18 HB1 ALA 18 3.022 0.418 8.306 4 HB3 ALA 18 HB2 ALA 18 4.521 1.155 7.740 5 HB1 ALA 18 HB3 ALA 18 4.576 -0.253 8.801 No H/Q in entry = 5 In of MODEL 25 1 H GLY 19 H GLY 19 5.837 0.730 5.709 2 HA3 GLY 19 HA2 GLY 19 8.052 0.464 5.157 3 HA2 GLY 19 HA3 GLY 19 8.105 -0.854 6.318 No H/Q in entry = 3 In of MODEL 25 1 H THR 20 H THR 20 5.697 -1.238 3.948 2 HA THR 20 HA THR 20 7.463 -3.004 2.383 3 HB THR 20 HB THR 20 4.559 -3.454 3.105 4 HG1 THR 20 HG1 THR 20 5.448 -5.233 4.264 5 HG23 THR 20 HG21 THR 20 4.446 -5.216 1.736 6 HG22 THR 20 HG22 THR 20 6.126 -5.673 2.013 7 HG21 THR 20 HG23 THR 20 5.738 -4.394 0.862 No H/Q in entry = 7 In of MODEL 25 1 H THR 21 H THR 21 7.591 -2.504 0.297 2 HA THR 21 HA THR 21 6.461 -0.323 -0.898 3 HB THR 21 HB THR 21 8.350 -1.693 -1.795 4 HG1 THR 21 HG1 THR 21 7.338 -0.105 -3.085 5 HG22 THR 21 HG21 THR 21 6.644 -3.310 -3.494 6 HG21 THR 21 HG22 THR 21 6.587 -3.782 -1.795 7 HG23 THR 21 HG23 THR 21 8.132 -3.728 -2.644 No H/Q in entry = 7 In of MODEL 25 1 H CYS 22 H CYS 22 4.493 0.231 -1.527 2 HA CYS 22 HA CYS 22 2.479 -1.887 -1.851 3 HB2 CYS 22 HB2 CYS 22 0.854 0.084 -1.625 4 HB3 CYS 22 HB3 CYS 22 1.722 -0.416 -0.181 No H/Q in entry = 4 In of MODEL 25 1 H TRP 23 H TRP 23 4.383 -1.143 -3.921 2 HA TRP 23 HA TRP 23 2.608 -0.985 -6.100 3 HB2 TRP 23 HB2 TRP 23 2.971 1.482 -5.014 4 HB3 TRP 23 HB3 TRP 23 4.259 1.452 -6.213 5 HD1 TRP 23 HD1 TRP 23 1.918 -0.564 -7.896 6 HE1 TRP 23 HE1 TRP 23 0.342 0.776 -9.427 7 HE3 TRP 23 HE3 TRP 23 2.687 4.098 -5.965 8 HZ2 TRP 23 HZ2 TRP 23 -0.469 3.451 -9.762 9 HZ3 TRP 23 HZ3 TRP 23 1.479 5.999 -6.954 10 HH2 TRP 23 HH2 TRP 23 -0.063 5.678 -8.817 No H/Q in entry = 10 In of MODEL 25 1 H LYS 24 H LYS 24 5.812 0.455 -5.628 2 HA LYS 24 HA LYS 24 7.838 0.013 -6.560 3 HB2 LYS 24 HB2 LYS 24 7.360 -2.217 -5.447 4 HB3 LYS 24 HB3 LYS 24 6.827 -2.792 -7.021 5 HG2 LYS 24 HG2 LYS 24 9.234 -1.801 -7.685 6 HG3 LYS 24 HG3 LYS 24 9.543 -2.270 -6.012 7 HD2 LYS 24 HD2 LYS 24 10.067 -4.212 -7.143 8 HD3 LYS 24 HD3 LYS 24 8.379 -4.496 -6.716 9 HE2 LYS 24 HE2 LYS 24 8.924 -3.144 -9.298 10 HE3 LYS 24 HE3 LYS 24 9.322 -4.858 -9.184 11 HZ1 LYS 24 HZ1 LYS 24 6.962 -5.079 -8.246 12 HZ3 LYS 24 HZ2 LYS 24 7.140 -4.850 -9.912 13 HZ2 LYS 24 HZ3 LYS 24 6.690 -3.553 -8.925 No H/Q in entry = 13 In of MODEL 25 1 H THR 25 H THR 25 5.492 0.814 -8.208 2 HA THR 25 HA THR 25 5.480 -0.431 -10.703 3 HB THR 25 HB THR 25 5.067 2.528 -10.243 4 HG1 THR 25 HG1 THR 25 3.164 0.453 -9.948 5 HG22 THR 25 HG21 THR 25 3.447 0.838 -12.077 6 HG21 THR 25 HG22 THR 25 5.017 1.445 -12.602 7 HG23 THR 25 HG23 THR 25 3.753 2.574 -12.115 No H/Q in entry = 7 In of MODEL 25 1 H SER 26 H SER 26 6.792 -0.386 -12.429 2 HA SER 26 HA SER 26 9.441 0.294 -12.303 3 HB2 SER 26 HB2 SER 26 7.577 0.038 -14.653 4 HB3 SER 26 HB3 SER 26 9.286 0.409 -14.878 5 HG SER 26 HG SER 26 8.071 -1.948 -14.143 No H/Q in entry = 5 In of MODEL 25 1 H VAL 27 H VAL 27 6.740 2.381 -12.958 2 HA VAL 27 HA VAL 27 8.502 4.573 -13.754 3 HB VAL 27 HB VAL 27 6.461 4.224 -15.075 4 HG11 VAL 27 HG11 VAL 27 5.112 4.648 -12.426 5 HG13 VAL 27 HG12 VAL 27 4.899 3.328 -13.576 6 HG12 VAL 27 HG13 VAL 27 4.277 4.935 -13.953 7 HG21 VAL 27 HG21 VAL 27 7.487 6.503 -14.692 8 HG23 VAL 27 HG22 VAL 27 6.200 6.788 -13.521 9 HG22 VAL 27 HG23 VAL 27 5.802 6.493 -15.214 No H/Q in entry = 9 In of MODEL 25 1 H SER 28 H SER 28 6.734 3.416 -11.015 2 HA SER 28 HA SER 28 7.777 5.562 -9.400 3 HB2 SER 28 HB2 SER 28 5.437 6.192 -10.513 4 HB3 SER 28 HB3 SER 28 4.824 5.265 -9.144 5 HG SER 28 HG SER 28 6.378 6.695 -7.906 No H/Q in entry = 5 In of MODEL 25 1 H SER 29 H SER 29 8.646 4.406 -7.804 2 HA SER 29 HA SER 29 7.200 2.082 -6.750 3 HB2 SER 29 HB2 SER 29 10.018 2.970 -6.089 4 HB3 SER 29 HB3 SER 29 9.282 1.406 -5.740 5 HG SER 29 HG SER 29 9.697 0.784 -7.707 No H/Q in entry = 5 In of MODEL 25 1 H HIS 30 H HIS 30 6.310 2.067 -4.752 2 HA HIS 30 HA HIS 30 6.915 4.312 -2.951 3 HB2 HIS 30 HB2 HIS 30 4.142 3.249 -3.502 4 HB3 HIS 30 HB3 HIS 30 4.558 4.591 -2.440 5 HD1 HIS 30 HD1 HIS 30 3.858 6.696 -3.518 6 HD2 HIS 30 HD2 HIS 30 5.375 3.989 -6.278 7 HE1 HIS 30 HE1 HIS 30 3.783 7.881 -5.735 8 HE2 HIS 30 HE2 HIS 30 4.539 6.161 -7.403 No H/Q in entry = 8 In of MODEL 25 1 H TYR 31 H TYR 31 5.840 3.889 -0.728 2 HA TYR 31 HA TYR 31 6.059 1.040 -0.036 3 HB2 TYR 31 HB2 TYR 31 7.733 3.238 0.848 4 HB3 TYR 31 HB3 TYR 31 6.964 2.430 2.209 5 HD1 TYR 31 HD1 TYR 31 8.584 1.117 3.221 6 HD2 TYR 31 HD2 TYR 31 8.260 1.077 -1.020 7 HE1 TYR 31 HE1 TYR 31 10.269 -0.670 3.114 8 HE2 TYR 31 HE2 TYR 31 9.941 -0.712 -1.140 9 HH TYR 31 HH TYR 31 10.782 -2.610 1.277 No H/Q in entry = 9 In of MODEL 25 1 H CYS 32 H CYS 32 4.594 0.264 1.407 2 HA CYS 32 HA CYS 32 2.313 1.902 1.990 3 HB2 CYS 32 HB2 CYS 32 2.510 -0.704 1.522 4 HB3 CYS 32 HB3 CYS 32 2.694 -0.769 3.269 No H/Q in entry = 4 In of MODEL 25 1 H THR 33 H THR 33 1.591 2.614 3.981 2 HA THR 33 HA THR 33 3.655 2.748 6.059 3 HB THR 33 HB THR 33 2.584 4.713 6.866 4 HG1 THR 33 HG1 THR 33 0.433 3.992 5.172 5 HG22 THR 33 HG21 THR 33 2.293 4.891 3.881 6 HG21 THR 33 HG22 THR 33 3.826 5.031 4.741 7 HG23 THR 33 HG23 THR 33 2.549 6.215 5.018 No H/Q in entry = 7 In of MODEL 25 1 H GLY 34 H GLY 34 1.584 0.548 5.453 2 HA3 GLY 34 HA2 GLY 34 0.147 -0.825 6.623 3 HA2 GLY 34 HA3 GLY 34 1.249 -0.503 7.951 No H/Q in entry = 3 In of MODEL 25 1 H ARG 35 H ARG 35 -0.810 1.905 6.413 2 HA ARG 35 HA ARG 35 -2.347 2.073 8.921 3 HB2 ARG 35 HB2 ARG 35 -0.700 3.996 8.065 4 HB3 ARG 35 HB3 ARG 35 -2.133 4.453 7.156 5 HG2 ARG 35 HG2 ARG 35 -3.371 4.876 9.085 6 HG3 ARG 35 HG3 ARG 35 -2.258 3.965 10.108 7 HD2 ARG 35 HD2 ARG 35 -0.532 5.666 9.722 8 HD3 ARG 35 HD3 ARG 35 -1.663 6.579 8.725 9 HE ARG 35 HE ARG 35 -2.660 7.361 10.631 10 HH11 ARG 35 HH11 ARG 35 -0.652 4.626 11.449 11 HH12 ARG 35 HH12 ARG 35 -0.836 4.843 13.157 12 HH21 ARG 35 HH21 ARG 35 -2.903 7.648 12.877 13 HH22 ARG 35 HH22 ARG 35 -2.115 6.558 13.968 No H/Q in entry = 13 In of MODEL 25 1 H SER 36 H SER 36 -2.456 2.434 5.416 2 HA SER 36 HA SER 36 -5.311 1.785 5.498 3 HB2 SER 36 HB2 SER 36 -5.287 4.195 5.291 4 HB3 SER 36 HB3 SER 36 -4.107 4.112 3.983 5 HG SER 36 HG SER 36 -6.162 4.377 3.116 No H/Q in entry = 5 In of MODEL 25 1 H CYS 37 H CYS 37 -6.110 1.401 3.153 2 HA CYS 37 HA CYS 37 -4.197 -0.432 1.926 3 HB2 CYS 37 HB2 CYS 37 -7.170 -0.141 1.875 4 HB3 CYS 37 HB3 CYS 37 -6.377 -0.951 0.530 No H/Q in entry = 4 In of MODEL 25 1 H GLU 38 H GLU 38 -4.585 2.691 1.619 2 HA GLU 38 HA GLU 38 -4.567 2.710 -1.323 3 HB2 GLU 38 HB2 GLU 38 -4.913 5.118 0.457 4 HB3 GLU 38 HB3 GLU 38 -5.265 4.982 -1.260 5 HG2 GLU 38 HG2 GLU 38 -7.189 3.705 -0.880 6 HG3 GLU 38 HG3 GLU 38 -6.726 3.347 0.783 No H/Q in entry = 6 In of MODEL 25 1 H CYS 39 H CYS 39 -2.480 2.387 -1.883 2 HA CYS 39 HA CYS 39 -0.217 3.221 -0.489 3 HB2 CYS 39 HB2 CYS 39 -0.280 1.539 -2.346 4 HB3 CYS 39 HB3 CYS 39 -0.428 2.872 -3.485 No H/Q in entry = 4 In of MODEL 25 1 HA PRO 40 HA PRO 40 -0.713 7.691 -0.967 2 HB2 PRO 40 HB2 PRO 40 2.143 7.475 -0.116 3 HB3 PRO 40 HB3 PRO 40 0.871 8.551 0.475 4 HG2 PRO 40 HG2 PRO 40 1.609 6.428 1.895 5 HG3 PRO 40 HG3 PRO 40 -0.096 6.903 1.791 6 HD2 PRO 40 HD2 PRO 40 1.329 4.650 0.461 7 HD3 PRO 40 HD3 PRO 40 -0.346 4.745 1.038 No H/Q in entry = 7 In of MODEL 25 1 H SER 41 H SER 41 0.763 9.421 -1.985 2 HA SER 41 HA SER 41 1.675 8.371 -4.558 3 HB2 SER 41 HB2 SER 41 1.759 11.036 -4.918 4 HB3 SER 41 HB3 SER 41 0.285 10.091 -5.126 5 HG SER 41 HG SER 41 1.061 11.724 -2.968 No H/Q in entry = 5 In of MODEL 25 1 H TYR 42 H TYR 42 3.277 8.200 -2.076 2 HA TYR 42 HA TYR 42 5.738 9.233 -3.189 3 HB2 TYR 42 HB2 TYR 42 6.407 10.510 -1.261 4 HB3 TYR 42 HB3 TYR 42 4.841 11.108 -1.797 5 HD1 TYR 42 HD1 TYR 42 6.696 9.578 0.902 6 HD2 TYR 42 HD2 TYR 42 2.789 10.499 -0.508 7 HE1 TYR 42 HE1 TYR 42 5.805 9.238 3.168 8 HE2 TYR 42 HE2 TYR 42 1.887 10.163 1.755 9 HH TYR 42 HH TYR 42 3.352 10.311 4.361 No H/Q in entry = 9 In of MODEL 25 1 HA PRO 43 HA PRO 43 7.190 5.472 -1.374 2 HB2 PRO 43 HB2 PRO 43 9.850 5.886 -1.442 3 HB3 PRO 43 HB3 PRO 43 8.902 5.638 -2.914 4 HG2 PRO 43 HG2 PRO 43 9.880 8.197 -1.701 5 HG3 PRO 43 HG3 PRO 43 9.901 7.687 -3.399 6 HD2 PRO 43 HD2 PRO 43 8.016 9.361 -2.372 7 HD3 PRO 43 HD3 PRO 43 7.698 8.259 -3.726 No H/Q in entry = 7 In of MODEL 25 1 H GLY 44 H GLY 44 8.922 4.758 0.328 2 HA3 GLY 44 HA2 GLY 44 8.171 5.940 2.805 3 HA2 GLY 44 HA3 GLY 44 9.365 4.670 2.584 No H/Q in entry = 3 In of MODEL 25 1 H ASN 45 H ASN 45 11.433 5.571 1.409 2 HA ASN 45 HA ASN 45 12.502 7.567 3.172 3 HB2 ASN 45 HB2 ASN 45 13.635 5.929 0.918 4 HB3 ASN 45 HB3 ASN 45 14.565 7.237 1.644 5 HD21 ASN 45 HD21 ASN 45 16.102 5.710 2.338 6 HD22 ASN 45 HD22 ASN 45 15.811 4.710 3.716 No H/Q in entry = 6 In of MODEL 25 1 H GLY 46 H GLY 46 11.309 9.443 2.679 2 HA3 GLY 46 HA2 GLY 46 12.200 11.494 1.405 3 HA2 GLY 46 HA3 GLY 46 11.738 10.562 -0.011 No H/Q in entry = 3 In of MODEL 26 1 H1 ALA 1 H3 ALA 1 -21.647 -5.253 5.739 2 H2 ALA 1 H2 ALA 1 -21.067 -6.865 5.633 3 H3 ALA 1 H1 ALA 1 -22.164 -6.425 6.878 4 HA ALA 1 HA ALA 1 -20.623 -5.221 8.010 5 HB1 ALA 1 HB1 ALA 1 -18.888 -7.391 6.886 6 HB2 ALA 1 HB2 ALA 1 -20.294 -7.763 7.884 7 HB3 ALA 1 HB3 ALA 1 -18.980 -6.787 8.540 No H/Q in entry = 7 In of MODEL 26 1 H MET 2 H MET 2 -18.046 -4.838 8.027 2 HA MET 2 HA MET 2 -17.589 -2.731 6.237 3 HB2 MET 2 HB2 MET 2 -16.494 -3.200 8.517 4 HB3 MET 2 HB3 MET 2 -15.384 -4.235 7.628 5 HG2 MET 2 HG2 MET 2 -14.425 -2.042 7.979 6 HG3 MET 2 HG3 MET 2 -14.696 -2.337 6.262 7 HE2 MET 2 HE1 MET 2 -17.388 0.201 8.948 8 HE1 MET 2 HE2 MET 2 -16.636 -1.349 9.323 9 HE3 MET 2 HE3 MET 2 -18.083 -1.292 8.316 No H/Q in entry = 9 In of MODEL 26 1 H ASP 3 H ASP 3 -15.888 -2.535 4.625 2 HA ASP 3 HA ASP 3 -15.893 -4.810 2.841 3 HB2 ASP 3 HB2 ASP 3 -16.081 -2.219 2.303 4 HB3 ASP 3 HB3 ASP 3 -14.325 -2.340 2.251 No H/Q in entry = 4 In of MODEL 26 1 H CYS 4 H CYS 4 -13.802 -5.352 1.677 2 HA CYS 4 HA CYS 4 -11.764 -5.866 3.704 3 HB2 CYS 4 HB2 CYS 4 -12.786 -7.294 1.420 4 HB3 CYS 4 HB3 CYS 4 -11.040 -7.122 1.289 No H/Q in entry = 4 In of MODEL 26 1 H THR 5 H THR 5 -12.333 -3.524 1.451 2 HA THR 5 HA THR 5 -11.059 -1.896 0.508 3 HB THR 5 HB THR 5 -8.518 -2.567 1.779 4 HG1 THR 5 HG1 THR 5 -9.340 -3.238 3.582 5 HG22 THR 5 HG21 THR 5 -10.330 -0.221 2.263 6 HG21 THR 5 HG22 THR 5 -9.175 -0.319 0.934 7 HG23 THR 5 HG23 THR 5 -8.604 -0.342 2.603 No H/Q in entry = 7 In of MODEL 26 1 H THR 6 H THR 6 -10.230 -1.829 -1.471 2 HA THR 6 HA THR 6 -8.295 -3.890 -2.276 3 HB THR 6 HB THR 6 -9.423 -4.034 -4.484 4 HG1 THR 6 HG1 THR 6 -11.295 -2.353 -3.199 5 HG22 THR 6 HG21 THR 6 -11.583 -4.654 -2.547 6 HG21 THR 6 HG22 THR 6 -10.041 -5.495 -2.393 7 HG23 THR 6 HG23 THR 6 -10.959 -5.605 -3.894 No H/Q in entry = 7 In of MODEL 26 1 H GLY 7 H GLY 7 -6.528 -3.064 -3.206 2 HA3 GLY 7 HA2 GLY 7 -6.466 -0.989 -5.074 3 HA2 GLY 7 HA3 GLY 7 -6.179 -0.276 -3.495 No H/Q in entry = 3 In of MODEL 26 1 HA PRO 8 HA PRO 8 -2.054 -1.607 -4.970 2 HB2 PRO 8 HB2 PRO 8 -0.717 0.615 -4.309 3 HB3 PRO 8 HB3 PRO 8 -1.728 0.547 -5.758 4 HG2 PRO 8 HG2 PRO 8 -2.325 1.748 -3.084 5 HG3 PRO 8 HG3 PRO 8 -2.681 2.380 -4.701 6 HD2 PRO 8 HD2 PRO 8 -4.506 1.070 -3.104 7 HD3 PRO 8 HD3 PRO 8 -4.613 1.174 -4.872 No H/Q in entry = 7 In of MODEL 26 1 H CYS 9 H CYS 9 -2.693 0.162 -1.935 2 HA CYS 9 HA CYS 9 -0.454 -0.957 -0.573 3 HB2 CYS 9 HB2 CYS 9 -2.332 1.083 -0.081 4 HB3 CYS 9 HB3 CYS 9 -2.504 -0.062 1.244 No H/Q in entry = 4 In of MODEL 26 1 H CYS 10 H CYS 10 -3.955 -1.456 -0.063 2 HA CYS 10 HA CYS 10 -3.585 -3.683 1.637 3 HB2 CYS 10 HB2 CYS 10 -5.972 -4.008 1.478 4 HB3 CYS 10 HB3 CYS 10 -5.638 -2.286 1.598 No H/Q in entry = 4 In of MODEL 26 1 H ARG 11 H ARG 11 -3.025 -5.682 1.170 2 HA ARG 11 HA ARG 11 -2.395 -6.609 -1.361 3 HB2 ARG 11 HB2 ARG 11 -2.854 -7.893 1.283 4 HB3 ARG 11 HB3 ARG 11 -2.810 -8.941 -0.128 5 HG2 ARG 11 HG2 ARG 11 -0.594 -8.453 -0.585 6 HG3 ARG 11 HG3 ARG 11 -0.631 -6.950 0.339 7 HD2 ARG 11 HD2 ARG 11 0.629 -8.849 1.407 8 HD3 ARG 11 HD3 ARG 11 -0.627 -8.115 2.403 9 HE ARG 11 HE ARG 11 -1.707 -10.122 2.426 10 HH11 ARG 11 HH11 ARG 11 0.517 -10.102 -0.264 11 HH12 ARG 11 HH12 ARG 11 0.232 -11.760 -0.673 12 HH21 ARG 11 HH21 ARG 11 -2.083 -12.303 1.889 13 HH22 ARG 11 HH22 ARG 11 -1.244 -13.010 0.549 No H/Q in entry = 13 In of MODEL 26 1 H GLN 12 H GLN 12 -4.978 -8.189 0.493 2 HA GLN 12 HA GLN 12 -6.782 -7.929 -1.791 3 HB2 GLN 12 HB2 GLN 12 -5.785 -10.526 -0.652 4 HB3 GLN 12 HB3 GLN 12 -7.303 -10.422 -1.534 5 HG2 GLN 12 HG2 GLN 12 -6.055 -9.495 -3.466 6 HG3 GLN 12 HG3 GLN 12 -4.557 -9.772 -2.578 7 HE21 GLN 12 HE21 GLN 12 -7.070 -11.175 -4.443 8 HE22 GLN 12 HE22 GLN 12 -6.439 -12.782 -4.496 No H/Q in entry = 8 In of MODEL 26 1 H CYS 13 H CYS 13 -6.449 -7.384 1.341 2 HA CYS 13 HA CYS 13 -9.200 -7.228 1.866 3 HB2 CYS 13 HB2 CYS 13 -7.924 -9.768 2.543 4 HB3 CYS 13 HB3 CYS 13 -8.737 -9.018 3.912 No H/Q in entry = 4 In of MODEL 26 1 H LYS 14 H LYS 14 -5.924 -7.362 3.149 2 HA LYS 14 HA LYS 14 -6.720 -5.313 5.106 3 HB2 LYS 14 HB2 LYS 14 -6.076 -7.797 5.890 4 HB3 LYS 14 HB3 LYS 14 -4.461 -7.106 5.806 5 HG2 LYS 14 HG2 LYS 14 -5.214 -6.842 8.031 6 HG3 LYS 14 HG3 LYS 14 -5.284 -5.248 7.276 7 HD2 LYS 14 HD2 LYS 14 -7.335 -5.286 8.286 8 HD3 LYS 14 HD3 LYS 14 -7.758 -6.010 6.733 9 HE2 LYS 14 HE2 LYS 14 -7.036 -8.215 8.086 10 HE3 LYS 14 HE3 LYS 14 -7.614 -7.222 9.424 11 HZ3 LYS 14 HZ1 LYS 14 -9.518 -8.285 8.755 12 HZ2 LYS 14 HZ2 LYS 14 -9.103 -8.271 7.116 13 HZ1 LYS 14 HZ3 LYS 14 -9.632 -6.850 7.865 No H/Q in entry = 13 In of MODEL 26 1 H LEU 15 H LEU 15 -5.356 -3.598 5.344 2 HA LEU 15 HA LEU 15 -3.761 -2.764 3.286 3 HB2 LEU 15 HB2 LEU 15 -2.573 -1.337 5.111 4 HB3 LEU 15 HB3 LEU 15 -4.254 -1.049 4.721 5 HG LEU 15 HG LEU 15 -3.515 -1.062 7.194 6 HD13 LEU 15 HD11 LEU 15 -5.685 -1.143 7.628 7 HD12 LEU 15 HD12 LEU 15 -5.806 -2.828 7.123 8 HD11 LEU 15 HD13 LEU 15 -5.917 -1.539 5.925 9 HD23 LEU 15 HD21 LEU 15 -3.779 -4.033 6.751 10 HD22 LEU 15 HD22 LEU 15 -3.595 -3.218 8.302 11 HD21 LEU 15 HD23 LEU 15 -2.285 -3.175 7.124 No H/Q in entry = 11 In of MODEL 26 1 H LYS 16 H LYS 16 -1.665 -2.987 2.653 2 HA LYS 16 HA LYS 16 -0.256 -5.272 3.288 3 HB2 LYS 16 HB2 LYS 16 0.300 -2.795 1.823 4 HB3 LYS 16 HB3 LYS 16 1.740 -3.541 2.499 5 HG2 LYS 16 HG2 LYS 16 1.350 -5.563 1.312 6 HG3 LYS 16 HG3 LYS 16 -0.254 -5.027 0.809 7 HD2 LYS 16 HD2 LYS 16 1.267 -3.012 -0.158 8 HD3 LYS 16 HD3 LYS 16 2.400 -4.360 -0.284 9 HE2 LYS 16 HE2 LYS 16 0.429 -5.616 -1.378 10 HE3 LYS 16 HE3 LYS 16 -0.278 -4.014 -1.586 11 HZ3 LYS 16 HZ1 LYS 16 0.867 -4.134 -3.513 12 HZ2 LYS 16 HZ2 LYS 16 2.019 -5.218 -2.913 13 HZ1 LYS 16 HZ3 LYS 16 2.140 -3.570 -2.551 No H/Q in entry = 13 In of MODEL 26 1 HA PRO 17 HA PRO 17 1.515 -4.757 7.304 2 HB2 PRO 17 HB2 PRO 17 3.981 -5.859 6.039 3 HB3 PRO 17 HB3 PRO 17 3.142 -6.374 7.507 4 HG2 PRO 17 HG2 PRO 17 2.924 -7.772 5.249 5 HG3 PRO 17 HG3 PRO 17 1.536 -7.560 6.332 6 HD2 PRO 17 HD2 PRO 17 2.118 -6.259 3.716 7 HD3 PRO 17 HD3 PRO 17 0.559 -6.718 4.429 No H/Q in entry = 7 In of MODEL 26 1 H ALA 18 H ALA 18 2.341 -2.985 8.216 2 HA ALA 18 HA ALA 18 3.379 -0.812 6.915 3 HB1 ALA 18 HB1 ALA 18 4.433 -0.247 9.185 4 HB2 ALA 18 HB2 ALA 18 3.710 -1.756 9.743 5 HB3 ALA 18 HB3 ALA 18 2.684 -0.465 9.118 No H/Q in entry = 5 In of MODEL 26 1 H GLY 19 H GLY 19 5.035 -0.881 5.529 2 HA3 GLY 19 HA2 GLY 19 7.480 -0.618 5.472 3 HA2 GLY 19 HA3 GLY 19 7.574 -2.046 6.493 No H/Q in entry = 3 In of MODEL 26 1 H THR 20 H THR 20 5.270 -1.920 3.903 2 HA THR 20 HA THR 20 6.984 -3.673 2.280 3 HB THR 20 HB THR 20 4.005 -4.028 2.367 4 HG1 THR 20 HG1 THR 20 4.087 -4.937 4.244 5 HG23 THR 20 HG21 THR 20 4.358 -5.851 1.163 6 HG22 THR 20 HG22 THR 20 5.642 -6.402 2.239 7 HG21 THR 20 HG23 THR 20 6.009 -5.275 0.933 No H/Q in entry = 7 In of MODEL 26 1 H THR 21 H THR 21 7.111 -3.160 0.173 2 HA THR 21 HA THR 21 6.329 -0.697 -0.785 3 HB THR 21 HB THR 21 6.460 -2.524 -2.986 4 HG1 THR 21 HG1 THR 21 8.197 -3.713 -2.496 5 HG21 THR 21 HG21 THR 21 8.017 -0.282 -1.894 6 HG23 THR 21 HG22 THR 21 7.442 -0.582 -3.535 7 HG22 THR 21 HG23 THR 21 8.885 -1.406 -2.941 No H/Q in entry = 7 In of MODEL 26 1 H CYS 22 H CYS 22 4.397 0.125 -1.165 2 HA CYS 22 HA CYS 22 2.177 -1.673 -1.791 3 HB2 CYS 22 HB2 CYS 22 0.742 0.309 -1.332 4 HB3 CYS 22 HB3 CYS 22 1.742 -0.156 0.039 No H/Q in entry = 4 In of MODEL 26 1 H TRP 23 H TRP 23 4.322 -0.764 -3.709 2 HA TRP 23 HA TRP 23 2.623 -0.389 -5.937 3 HB2 TRP 23 HB2 TRP 23 3.141 1.975 -4.629 4 HB3 TRP 23 HB3 TRP 23 4.378 1.956 -5.882 5 HD1 TRP 23 HD1 TRP 23 1.774 0.190 -7.516 6 HE1 TRP 23 HE1 TRP 23 0.246 1.718 -8.912 7 HE3 TRP 23 HE3 TRP 23 3.092 4.692 -5.506 8 HZ2 TRP 23 HZ2 TRP 23 -0.320 4.469 -9.129 9 HZ3 TRP 23 HZ3 TRP 23 2.017 6.729 -6.369 10 HH2 TRP 23 HH2 TRP 23 0.349 6.617 -8.146 No H/Q in entry = 10 In of MODEL 26 1 H LYS 24 H LYS 24 5.873 0.855 -5.273 2 HA LYS 24 HA LYS 24 7.905 0.374 -6.176 3 HB2 LYS 24 HB2 LYS 24 6.900 -2.005 -5.372 4 HB3 LYS 24 HB3 LYS 24 7.125 -2.327 -7.085 5 HG2 LYS 24 HG2 LYS 24 9.232 -1.432 -5.131 6 HG3 LYS 24 HG3 LYS 24 9.073 -3.030 -5.863 7 HD2 LYS 24 HD2 LYS 24 9.570 -2.155 -8.036 8 HD3 LYS 24 HD3 LYS 24 9.505 -0.496 -7.438 9 HE2 LYS 24 HE2 LYS 24 11.456 -2.492 -6.334 10 HE3 LYS 24 HE3 LYS 24 11.812 -1.565 -7.791 11 HZ3 LYS 24 HZ1 LYS 24 12.707 -0.262 -6.140 12 HZ2 LYS 24 HZ2 LYS 24 11.487 -0.618 -5.024 13 HZ1 LYS 24 HZ3 LYS 24 11.175 0.437 -6.309 No H/Q in entry = 13 In of MODEL 26 1 H THR 25 H THR 25 5.632 1.358 -7.847 2 HA THR 25 HA THR 25 5.680 0.252 -10.411 3 HB THR 25 HB THR 25 5.216 3.135 -9.608 4 HG1 THR 25 HG1 THR 25 3.834 1.409 -8.707 5 HG21 THR 25 HG21 THR 25 5.529 2.297 -12.159 6 HG23 THR 25 HG22 THR 25 4.507 3.645 -11.660 7 HG22 THR 25 HG23 THR 25 3.798 2.052 -11.925 No H/Q in entry = 7 In of MODEL 26 1 H SER 26 H SER 26 6.894 0.640 -12.232 2 HA SER 26 HA SER 26 9.593 1.008 -12.046 3 HB2 SER 26 HB2 SER 26 8.294 0.181 -14.050 4 HB3 SER 26 HB3 SER 26 7.989 1.869 -14.458 5 HG SER 26 HG SER 26 10.306 2.136 -14.481 No H/Q in entry = 5 In of MODEL 26 1 H VAL 27 H VAL 27 7.139 3.474 -12.147 2 HA VAL 27 HA VAL 27 9.230 5.544 -12.261 3 HB VAL 27 HB VAL 27 7.543 5.714 -14.043 4 HG12 VAL 27 HG11 VAL 27 5.228 6.332 -13.477 5 HG11 VAL 27 HG12 VAL 27 5.590 6.069 -11.770 6 HG13 VAL 27 HG13 VAL 27 5.648 4.718 -12.904 7 HG21 VAL 27 HG21 VAL 27 8.638 7.734 -13.140 8 HG23 VAL 27 HG22 VAL 27 7.294 7.936 -12.016 9 HG22 VAL 27 HG23 VAL 27 7.017 8.060 -13.754 No H/Q in entry = 9 In of MODEL 26 1 H SER 28 H SER 28 6.918 4.061 -10.214 2 HA SER 28 HA SER 28 7.513 6.035 -8.149 3 HB2 SER 28 HB2 SER 28 5.053 6.012 -9.522 4 HB3 SER 28 HB3 SER 28 4.732 5.314 -7.934 5 HG SER 28 HG SER 28 4.610 7.682 -8.127 No H/Q in entry = 5 In of MODEL 26 1 H SER 29 H SER 29 8.533 4.745 -6.735 2 HA SER 29 HA SER 29 7.256 2.194 -6.000 3 HB2 SER 29 HB2 SER 29 10.087 3.012 -5.325 4 HB3 SER 29 HB3 SER 29 9.387 1.394 -5.298 5 HG SER 29 HG SER 29 9.082 1.753 -7.650 No H/Q in entry = 5 In of MODEL 26 1 H HIS 30 H HIS 30 5.990 2.427 -4.277 2 HA HIS 30 HA HIS 30 6.943 4.111 -2.056 3 HB2 HIS 30 HB2 HIS 30 4.059 3.642 -2.824 4 HB3 HIS 30 HB3 HIS 30 4.669 4.776 -1.619 5 HD1 HIS 30 HD1 HIS 30 4.264 7.046 -2.547 6 HD2 HIS 30 HD2 HIS 30 5.702 4.421 -5.426 7 HE1 HIS 30 HE1 HIS 30 4.600 8.434 -4.619 8 HE2 HIS 30 HE2 HIS 30 5.643 6.862 -6.279 No H/Q in entry = 8 In of MODEL 26 1 H TYR 31 H TYR 31 5.962 3.535 0.069 2 HA TYR 31 HA TYR 31 5.622 0.618 0.306 3 HB2 TYR 31 HB2 TYR 31 7.214 2.557 1.935 4 HB3 TYR 31 HB3 TYR 31 6.551 1.124 2.713 5 HD1 TYR 31 HD1 TYR 31 8.887 2.330 0.133 6 HD2 TYR 31 HD2 TYR 31 7.469 -1.049 2.295 7 HE1 TYR 31 HE1 TYR 31 10.797 1.014 -0.684 8 HE2 TYR 31 HE2 TYR 31 9.376 -2.374 1.485 9 HH TYR 31 HH TYR 31 11.263 -1.515 -1.064 No H/Q in entry = 9 In of MODEL 26 1 H CYS 32 H CYS 32 4.281 -0.141 2.041 2 HA CYS 32 HA CYS 32 2.026 1.633 2.515 3 HB2 CYS 32 HB2 CYS 32 2.048 -0.945 1.824 4 HB3 CYS 32 HB3 CYS 32 2.075 -1.151 3.571 No H/Q in entry = 4 In of MODEL 26 1 H THR 33 H THR 33 1.025 1.693 4.670 2 HA THR 33 HA THR 33 3.064 1.649 6.796 3 HB THR 33 HB THR 33 2.134 3.587 7.753 4 HG1 THR 33 HG1 THR 33 0.124 4.336 7.308 5 HG23 THR 33 HG21 THR 33 2.067 5.275 6.049 6 HG22 THR 33 HG22 THR 33 1.797 4.058 4.802 7 HG21 THR 33 HG23 THR 33 3.334 4.110 5.666 No H/Q in entry = 7 In of MODEL 26 1 H GLY 34 H GLY 34 0.940 -0.343 5.819 2 HA3 GLY 34 HA2 GLY 34 -0.630 -1.768 6.726 3 HA2 GLY 34 HA3 GLY 34 0.387 -1.653 8.154 No H/Q in entry = 3 In of MODEL 26 1 H ARG 35 H ARG 35 -1.615 0.861 6.653 2 HA ARG 35 HA ARG 35 -3.271 0.875 9.085 3 HB2 ARG 35 HB2 ARG 35 -1.475 2.803 8.586 4 HB3 ARG 35 HB3 ARG 35 -2.832 3.443 7.669 5 HG2 ARG 35 HG2 ARG 35 -2.876 2.715 10.590 6 HG3 ARG 35 HG3 ARG 35 -2.762 4.348 9.931 7 HD2 ARG 35 HD2 ARG 35 -4.954 3.548 8.649 8 HD3 ARG 35 HD3 ARG 35 -5.080 2.501 10.062 9 HE ARG 35 HE ARG 35 -5.659 4.326 11.302 10 HH11 ARG 35 HH11 ARG 35 -4.118 5.428 8.372 11 HH12 ARG 35 HH12 ARG 35 -4.446 7.100 8.679 12 HH21 ARG 35 HH21 ARG 35 -6.092 6.525 11.709 13 HH22 ARG 35 HH22 ARG 35 -5.566 7.724 10.574 No H/Q in entry = 13 In of MODEL 26 1 H SER 36 H SER 36 -3.085 1.771 5.668 2 HA SER 36 HA SER 36 -5.908 1.099 5.385 3 HB2 SER 36 HB2 SER 36 -4.744 3.818 4.934 4 HB3 SER 36 HB3 SER 36 -6.054 3.265 3.891 5 HG SER 36 HG SER 36 -7.384 3.629 5.465 No H/Q in entry = 5 In of MODEL 26 1 H CYS 37 H CYS 37 -6.557 1.216 3.001 2 HA CYS 37 HA CYS 37 -4.610 -0.294 1.506 3 HB2 CYS 37 HB2 CYS 37 -6.978 -0.934 1.479 4 HB3 CYS 37 HB3 CYS 37 -7.396 0.615 0.758 No H/Q in entry = 4 In of MODEL 26 1 H GLU 38 H GLU 38 -5.139 2.966 1.900 2 HA GLU 38 HA GLU 38 -4.669 3.776 -0.830 3 HB2 GLU 38 HB2 GLU 38 -4.495 5.524 1.619 4 HB3 GLU 38 HB3 GLU 38 -4.824 6.013 -0.037 5 HG2 GLU 38 HG2 GLU 38 -6.960 4.751 0.078 6 HG3 GLU 38 HG3 GLU 38 -6.635 4.447 1.784 No H/Q in entry = 6 In of MODEL 26 1 H CYS 39 H CYS 39 -2.710 3.306 -1.626 2 HA CYS 39 HA CYS 39 -0.329 3.338 -0.034 3 HB2 CYS 39 HB2 CYS 39 -0.487 1.784 -1.883 4 HB3 CYS 39 HB3 CYS 39 -0.765 3.099 -3.020 No H/Q in entry = 4 In of MODEL 26 1 HA PRO 40 HA PRO 40 0.392 7.752 -0.003 2 HB2 PRO 40 HB2 PRO 40 3.202 6.719 -0.101 3 HB3 PRO 40 HB3 PRO 40 2.507 7.987 0.918 4 HG2 PRO 40 HG2 PRO 40 2.943 5.547 1.894 5 HG3 PRO 40 HG3 PRO 40 1.499 6.470 2.351 6 HD2 PRO 40 HD2 PRO 40 1.749 4.115 0.566 7 HD3 PRO 40 HD3 PRO 40 0.372 4.649 1.548 No H/Q in entry = 7 In of MODEL 26 1 H SER 41 H SER 41 0.855 9.304 -1.501 2 HA SER 41 HA SER 41 1.561 8.352 -4.174 3 HB2 SER 41 HB2 SER 41 0.450 11.031 -3.303 4 HB3 SER 41 HB3 SER 41 0.670 10.494 -4.968 5 HG SER 41 HG SER 41 -0.769 8.690 -4.322 No H/Q in entry = 5 In of MODEL 26 1 H TYR 42 H TYR 42 3.533 8.790 -1.977 2 HA TYR 42 HA TYR 42 5.334 10.526 -3.499 3 HB2 TYR 42 HB2 TYR 42 6.140 11.634 -1.507 4 HB3 TYR 42 HB3 TYR 42 4.394 11.837 -1.600 5 HD1 TYR 42 HD1 TYR 42 7.071 9.875 0.059 6 HD2 TYR 42 HD2 TYR 42 3.004 11.120 0.161 7 HE1 TYR 42 HE1 TYR 42 6.855 8.961 2.331 8 HE2 TYR 42 HE2 TYR 42 2.777 10.210 2.434 9 HH TYR 42 HH TYR 42 5.441 9.275 4.316 No H/Q in entry = 9 In of MODEL 26 1 HA PRO 43 HA PRO 43 8.121 7.143 -2.919 2 HB2 PRO 43 HB2 PRO 43 10.486 8.384 -3.351 3 HB3 PRO 43 HB3 PRO 43 9.338 8.047 -4.652 4 HG2 PRO 43 HG2 PRO 43 9.801 10.596 -3.148 5 HG3 PRO 43 HG3 PRO 43 9.568 10.352 -4.889 6 HD2 PRO 43 HD2 PRO 43 7.579 11.193 -3.250 7 HD3 PRO 43 HD3 PRO 43 7.278 10.197 -4.688 No H/Q in entry = 7 In of MODEL 26 1 H GLY 44 H GLY 44 9.172 6.184 -1.260 2 HA3 GLY 44 HA2 GLY 44 9.295 7.489 1.261 3 HA2 GLY 44 HA3 GLY 44 9.919 5.888 0.895 No H/Q in entry = 3 In of MODEL 26 1 H ASN 45 H ASN 45 11.745 6.660 -1.145 2 HA ASN 45 HA ASN 45 13.813 7.862 0.544 3 HB2 ASN 45 HB2 ASN 45 14.128 6.402 -2.087 4 HB3 ASN 45 HB3 ASN 45 15.419 6.871 -0.984 5 HD21 ASN 45 HD21 ASN 45 12.756 4.701 -1.528 6 HD22 ASN 45 HD22 ASN 45 13.184 3.551 -0.312 No H/Q in entry = 6 In of MODEL 26 1 H GLY 46 H GLY 46 11.828 9.553 -0.630 2 HA3 GLY 46 HA2 GLY 46 11.696 11.564 -1.729 3 HA2 GLY 46 HA3 GLY 46 13.452 11.592 -1.672 No H/Q in entry = 3 In of MODEL 27 1 H1 ALA 1 H3 ALA 1 -14.736 -8.211 4.950 2 H2 ALA 1 H2 ALA 1 -14.716 -9.769 4.231 3 H3 ALA 1 H1 ALA 1 -14.792 -8.367 3.244 4 HA ALA 1 HA ALA 1 -16.912 -9.192 3.253 5 HB1 ALA 1 HB1 ALA 1 -16.382 -9.704 6.154 6 HB3 ALA 1 HB2 ALA 1 -16.937 -10.820 4.905 7 HB2 ALA 1 HB3 ALA 1 -18.034 -9.596 5.544 No H/Q in entry = 7 In of MODEL 27 1 H MET 2 H MET 2 -16.513 -7.516 6.367 2 HA MET 2 HA MET 2 -18.546 -5.642 5.868 3 HB2 MET 2 HB2 MET 2 -17.581 -4.409 7.808 4 HB3 MET 2 HB3 MET 2 -17.872 -6.113 8.129 5 HG2 MET 2 HG2 MET 2 -15.805 -6.057 8.976 6 HG3 MET 2 HG3 MET 2 -15.311 -6.207 7.291 7 HE2 MET 2 HE1 MET 2 -14.070 -3.727 10.319 8 HE1 MET 2 HE2 MET 2 -15.684 -4.437 10.346 9 HE3 MET 2 HE3 MET 2 -15.484 -2.710 10.046 No H/Q in entry = 9 In of MODEL 27 1 H ASP 3 H ASP 3 -15.050 -5.500 5.400 2 HA ASP 3 HA ASP 3 -15.241 -3.584 3.334 3 HB2 ASP 3 HB2 ASP 3 -15.583 -2.300 5.637 4 HB3 ASP 3 HB3 ASP 3 -13.824 -2.377 5.665 No H/Q in entry = 4 In of MODEL 27 1 H CYS 4 H CYS 4 -13.523 -3.859 2.065 2 HA CYS 4 HA CYS 4 -11.155 -5.173 3.212 3 HB2 CYS 4 HB2 CYS 4 -12.439 -5.251 0.508 4 HB3 CYS 4 HB3 CYS 4 -10.716 -5.581 0.654 No H/Q in entry = 4 In of MODEL 27 1 H THR 5 H THR 5 -12.244 -2.438 1.312 2 HA THR 5 HA THR 5 -11.231 -0.478 0.745 3 HB THR 5 HB THR 5 -8.792 -1.077 2.346 4 HG1 THR 5 HG1 THR 5 -11.294 -0.519 3.553 5 HG23 THR 5 HG21 THR 5 -8.766 1.150 2.844 6 HG22 THR 5 HG22 THR 5 -10.516 1.318 2.698 7 HG21 THR 5 HG23 THR 5 -9.519 1.182 1.249 No H/Q in entry = 7 In of MODEL 27 1 H THR 6 H THR 6 -11.046 -2.011 -1.242 2 HA THR 6 HA THR 6 -8.602 -3.098 -2.029 3 HB THR 6 HB THR 6 -9.491 -2.774 -4.380 4 HG1 THR 6 HG1 THR 6 -11.804 -1.831 -3.051 5 HG21 THR 6 HG21 THR 6 -10.145 -4.663 -2.637 6 HG23 THR 6 HG22 THR 6 -10.870 -4.557 -4.242 7 HG22 THR 6 HG23 THR 6 -11.734 -3.926 -2.841 No H/Q in entry = 7 In of MODEL 27 1 H GLY 7 H GLY 7 -6.716 -2.224 -2.544 2 HA3 GLY 7 HA2 GLY 7 -6.416 0.120 -4.101 3 HA2 GLY 7 HA3 GLY 7 -6.162 0.503 -2.405 No H/Q in entry = 3 In of MODEL 27 1 HA PRO 8 HA PRO 8 -2.291 -1.234 -4.725 2 HB2 PRO 8 HB2 PRO 8 -0.818 1.067 -4.100 3 HB3 PRO 8 HB3 PRO 8 -1.476 0.647 -5.682 4 HG2 PRO 8 HG2 PRO 8 -2.550 2.491 -3.610 5 HG3 PRO 8 HG3 PRO 8 -2.643 2.602 -5.375 6 HD2 PRO 8 HD2 PRO 8 -4.756 1.863 -3.889 7 HD3 PRO 8 HD3 PRO 8 -4.456 1.168 -5.496 No H/Q in entry = 7 In of MODEL 27 1 H CYS 9 H CYS 9 -2.964 0.430 -1.702 2 HA CYS 9 HA CYS 9 -0.623 -0.696 -0.404 3 HB2 CYS 9 HB2 CYS 9 -2.366 1.497 0.107 4 HB3 CYS 9 HB3 CYS 9 -2.448 0.416 1.491 No H/Q in entry = 4 In of MODEL 27 1 H CYS 10 H CYS 10 -3.798 -1.660 -1.062 2 HA CYS 10 HA CYS 10 -3.978 -3.432 1.251 3 HB2 CYS 10 HB2 CYS 10 -5.869 -2.073 -0.296 4 HB3 CYS 10 HB3 CYS 10 -6.066 -3.761 -0.738 No H/Q in entry = 4 In of MODEL 27 1 H ARG 11 H ARG 11 -3.157 -5.421 1.155 2 HA ARG 11 HA ARG 11 -2.022 -6.544 -1.139 3 HB2 ARG 11 HB2 ARG 11 -1.301 -7.236 1.057 4 HB3 ARG 11 HB3 ARG 11 -2.904 -7.846 1.441 5 HG2 ARG 11 HG2 ARG 11 -2.108 -9.169 -0.904 6 HG3 ARG 11 HG3 ARG 11 -0.708 -9.173 0.170 7 HD2 ARG 11 HD2 ARG 11 -3.486 -10.139 0.836 8 HD3 ARG 11 HD3 ARG 11 -2.068 -11.147 0.549 9 HE ARG 11 HE ARG 11 -2.765 -9.829 2.975 10 HH11 ARG 11 HH11 ARG 11 -0.047 -10.852 1.040 11 HH12 ARG 11 HH12 ARG 11 1.028 -10.976 2.392 12 HH21 ARG 11 HH21 ARG 11 -1.353 -9.991 4.754 13 HH22 ARG 11 HH22 ARG 11 0.287 -10.487 4.500 No H/Q in entry = 13 In of MODEL 27 1 H GLN 12 H GLN 12 -4.516 -8.393 0.537 2 HA GLN 12 HA GLN 12 -5.861 -8.775 -2.056 3 HB2 GLN 12 HB2 GLN 12 -5.289 -10.700 0.178 4 HB3 GLN 12 HB3 GLN 12 -6.616 -10.991 -0.937 5 HG2 GLN 12 HG2 GLN 12 -3.771 -10.559 -1.807 6 HG3 GLN 12 HG3 GLN 12 -4.478 -12.146 -1.503 7 HE21 GLN 12 HE21 GLN 12 -3.910 -12.546 -3.740 8 HE22 GLN 12 HE22 GLN 12 -4.985 -12.033 -4.991 No H/Q in entry = 8 In of MODEL 27 1 H CYS 13 H CYS 13 -6.192 -7.962 1.283 2 HA CYS 13 HA CYS 13 -8.647 -6.715 1.041 3 HB2 CYS 13 HB2 CYS 13 -8.858 -9.608 1.350 4 HB3 CYS 13 HB3 CYS 13 -9.704 -8.741 2.626 No H/Q in entry = 4 In of MODEL 27 1 H LYS 14 H LYS 14 -6.101 -6.451 2.376 2 HA LYS 14 HA LYS 14 -7.068 -5.655 4.962 3 HB2 LYS 14 HB2 LYS 14 -5.487 -8.112 4.624 4 HB3 LYS 14 HB3 LYS 14 -4.855 -7.005 5.835 5 HG2 LYS 14 HG2 LYS 14 -6.563 -7.369 7.255 6 HG3 LYS 14 HG3 LYS 14 -7.752 -7.516 5.959 7 HD2 LYS 14 HD2 LYS 14 -6.522 -9.751 5.448 8 HD3 LYS 14 HD3 LYS 14 -5.923 -9.591 7.100 9 HE2 LYS 14 HE2 LYS 14 -7.873 -10.901 7.260 10 HE3 LYS 14 HE3 LYS 14 -8.342 -9.287 7.795 11 HZ3 LYS 14 HZ1 LYS 14 -10.025 -9.675 6.362 12 HZ2 LYS 14 HZ2 LYS 14 -9.139 -10.757 5.410 13 HZ1 LYS 14 HZ3 LYS 14 -8.914 -9.091 5.226 No H/Q in entry = 13 In of MODEL 27 1 H LEU 15 H LEU 15 -5.867 -4.030 5.841 2 HA LEU 15 HA LEU 15 -4.210 -2.510 4.199 3 HB2 LEU 15 HB2 LEU 15 -5.305 -2.329 6.804 4 HB3 LEU 15 HB3 LEU 15 -3.590 -1.995 6.944 5 HG LEU 15 HG LEU 15 -4.147 -0.404 4.864 6 HD13 LEU 15 HD11 LEU 15 -6.276 0.341 4.709 7 HD12 LEU 15 HD12 LEU 15 -6.597 0.115 6.429 8 HD11 LEU 15 HD13 LEU 15 -6.637 -1.267 5.335 9 HD22 LEU 15 HD21 LEU 15 -3.186 0.819 6.474 10 HD21 LEU 15 HD22 LEU 15 -3.991 -0.073 7.764 11 HD23 LEU 15 HD23 LEU 15 -4.835 1.237 6.940 No H/Q in entry = 11 In of MODEL 27 1 H LYS 16 H LYS 16 -2.257 -2.999 3.460 2 HA LYS 16 HA LYS 16 -0.620 -5.026 4.456 3 HB2 LYS 16 HB2 LYS 16 -0.137 -2.699 2.625 4 HB3 LYS 16 HB3 LYS 16 1.204 -3.719 3.124 5 HG2 LYS 16 HG2 LYS 16 -0.312 -5.665 2.317 6 HG3 LYS 16 HG3 LYS 16 -1.154 -4.396 1.427 7 HD2 LYS 16 HD2 LYS 16 1.465 -3.844 0.869 8 HD3 LYS 16 HD3 LYS 16 1.471 -5.606 0.955 9 HE2 LYS 16 HE2 LYS 16 0.792 -5.527 -1.177 10 HE3 LYS 16 HE3 LYS 16 -0.785 -5.113 -0.506 11 HZ1 LYS 16 HZ1 LYS 16 0.330 -2.714 -0.590 12 HZ3 LYS 16 HZ2 LYS 16 -0.547 -3.362 -1.883 13 HZ2 LYS 16 HZ3 LYS 16 1.143 -3.431 -1.890 No H/Q in entry = 13 In of MODEL 27 1 HA PRO 17 HA PRO 17 1.240 -3.248 8.063 2 HB2 PRO 17 HB2 PRO 17 3.675 -4.761 7.333 3 HB3 PRO 17 HB3 PRO 17 2.694 -4.846 8.799 4 HG2 PRO 17 HG2 PRO 17 2.641 -6.798 6.969 5 HG3 PRO 17 HG3 PRO 17 1.185 -6.324 7.864 6 HD2 PRO 17 HD2 PRO 17 1.984 -5.675 5.057 7 HD3 PRO 17 HD3 PRO 17 0.380 -6.058 5.716 No H/Q in entry = 7 In of MODEL 27 1 H ALA 18 H ALA 18 2.107 -1.288 8.281 2 HA ALA 18 HA ALA 18 3.250 0.260 6.349 3 HB2 ALA 18 HB1 ALA 18 3.899 1.765 8.036 4 HB1 ALA 18 HB2 ALA 18 4.105 0.475 9.221 5 HB3 ALA 18 HB3 ALA 18 2.488 0.928 8.683 No H/Q in entry = 5 In of MODEL 27 1 H GLY 19 H GLY 19 5.027 0.049 5.176 2 HA3 GLY 19 HA2 GLY 19 7.511 0.123 5.331 3 HA2 GLY 19 HA3 GLY 19 7.374 -1.257 6.410 No H/Q in entry = 3 In of MODEL 27 1 H THR 20 H THR 20 5.054 -1.586 4.056 2 HA THR 20 HA THR 20 6.837 -3.279 2.433 3 HB THR 20 HB THR 20 3.871 -3.612 2.934 4 HG1 THR 20 HG1 THR 20 6.136 -4.921 4.008 5 HG22 THR 20 HG21 THR 20 5.633 -5.733 1.809 6 HG21 THR 20 HG22 THR 20 4.938 -4.508 0.746 7 HG23 THR 20 HG23 THR 20 3.882 -5.548 1.704 No H/Q in entry = 7 In of MODEL 27 1 H THR 21 H THR 21 7.052 -2.774 0.351 2 HA THR 21 HA THR 21 6.164 -0.468 -0.812 3 HB THR 21 HB THR 21 7.939 -1.968 -1.709 4 HG1 THR 21 HG1 THR 21 6.869 -0.273 -2.969 5 HG23 THR 21 HG21 THR 21 7.574 -3.972 -2.586 6 HG22 THR 21 HG22 THR 21 6.125 -3.434 -3.438 7 HG21 THR 21 HG23 THR 21 6.026 -3.912 -1.742 No H/Q in entry = 7 In of MODEL 27 1 H CYS 22 H CYS 22 4.204 0.267 -1.263 2 HA CYS 22 HA CYS 22 2.042 -1.650 -1.743 3 HB2 CYS 22 HB2 CYS 22 0.576 0.406 -1.475 4 HB3 CYS 22 HB3 CYS 22 1.446 -0.120 -0.041 No H/Q in entry = 4 In of MODEL 27 1 H TRP 23 H TRP 23 3.986 -1.144 -3.798 2 HA TRP 23 HA TRP 23 2.280 -0.790 -5.989 3 HB2 TRP 23 HB2 TRP 23 2.811 1.637 -4.894 4 HB3 TRP 23 HB3 TRP 23 4.126 1.509 -6.056 5 HD1 TRP 23 HD1 TRP 23 1.679 -0.312 -7.814 6 HE1 TRP 23 HE1 TRP 23 0.261 1.155 -9.384 7 HE3 TRP 23 HE3 TRP 23 2.763 4.269 -5.840 8 HZ2 TRP 23 HZ2 TRP 23 -0.321 3.888 -9.730 9 HZ3 TRP 23 HZ3 TRP 23 1.742 6.263 -6.853 10 HH2 TRP 23 HH2 TRP 23 0.234 6.073 -8.762 No H/Q in entry = 10 In of MODEL 27 1 H LYS 24 H LYS 24 5.583 0.383 -5.468 2 HA LYS 24 HA LYS 24 7.581 -0.221 -6.371 3 HB2 LYS 24 HB2 LYS 24 6.893 -2.411 -5.278 4 HB3 LYS 24 HB3 LYS 24 6.356 -2.932 -6.869 5 HG2 LYS 24 HG2 LYS 24 8.837 -2.157 -7.490 6 HG3 LYS 24 HG3 LYS 24 9.087 -2.602 -5.801 7 HD2 LYS 24 HD2 LYS 24 9.526 -4.540 -7.116 8 HD3 LYS 24 HD3 LYS 24 7.975 -4.792 -6.312 9 HE2 LYS 24 HE2 LYS 24 7.316 -5.393 -8.386 10 HE3 LYS 24 HE3 LYS 24 7.129 -3.652 -8.593 11 HZ2 LYS 24 HZ1 LYS 24 9.298 -5.403 -9.560 12 HZ1 LYS 24 HZ2 LYS 24 9.555 -3.742 -9.368 13 HZ3 LYS 24 HZ3 LYS 24 8.359 -4.294 -10.429 No H/Q in entry = 13 In of MODEL 27 1 H THR 25 H THR 25 5.365 0.801 -8.057 2 HA THR 25 HA THR 25 5.294 -0.444 -10.559 3 HB THR 25 HB THR 25 5.123 2.542 -10.151 4 HG1 THR 25 HG1 THR 25 2.918 2.157 -9.664 5 HG23 THR 25 HG21 THR 25 3.639 2.581 -11.952 6 HG22 THR 25 HG22 THR 25 3.434 0.829 -11.934 7 HG21 THR 25 HG23 THR 25 4.959 1.534 -12.471 No H/Q in entry = 7 In of MODEL 27 1 H SER 26 H SER 26 6.648 -0.505 -12.250 2 HA SER 26 HA SER 26 9.338 -0.011 -12.058 3 HB2 SER 26 HB2 SER 26 9.226 0.106 -14.651 4 HB3 SER 26 HB3 SER 26 8.700 -1.374 -13.849 5 HG SER 26 HG SER 26 7.310 0.171 -15.481 No H/Q in entry = 5 In of MODEL 27 1 H VAL 27 H VAL 27 6.799 2.241 -12.804 2 HA VAL 27 HA VAL 27 8.712 4.301 -13.597 3 HB VAL 27 HB VAL 27 6.658 4.074 -14.928 4 HG12 VAL 27 HG11 VAL 27 4.518 4.923 -13.851 5 HG11 VAL 27 HG12 VAL 27 5.318 4.658 -12.302 6 HG13 VAL 27 HG13 VAL 27 5.046 3.303 -13.397 7 HG22 VAL 27 HG21 VAL 27 6.159 6.381 -15.100 8 HG21 VAL 27 HG22 VAL 27 7.838 6.281 -14.569 9 HG23 VAL 27 HG23 VAL 27 6.568 6.670 -13.409 No H/Q in entry = 9 In of MODEL 27 1 H SER 28 H SER 28 6.831 3.300 -10.870 2 HA SER 28 HA SER 28 8.020 5.363 -9.250 3 HB2 SER 28 HB2 SER 28 5.835 6.275 -10.369 4 HB3 SER 28 HB3 SER 28 5.024 5.285 -9.155 5 HG SER 28 HG SER 28 6.072 7.688 -8.847 No H/Q in entry = 5 In of MODEL 27 1 H SER 29 H SER 29 8.769 4.141 -7.641 2 HA SER 29 HA SER 29 7.127 1.940 -6.615 3 HB2 SER 29 HB2 SER 29 10.001 2.609 -5.931 4 HB3 SER 29 HB3 SER 29 9.140 1.116 -5.557 5 HG SER 29 HG SER 29 8.995 0.738 -7.815 No H/Q in entry = 5 In of MODEL 27 1 H HIS 30 H HIS 30 6.227 1.971 -4.625 2 HA HIS 30 HA HIS 30 6.968 4.149 -2.795 3 HB2 HIS 30 HB2 HIS 30 4.123 3.316 -3.380 4 HB3 HIS 30 HB3 HIS 30 4.642 4.625 -2.323 5 HD1 HIS 30 HD1 HIS 30 4.144 6.780 -3.415 6 HD2 HIS 30 HD2 HIS 30 5.419 3.931 -6.154 7 HE1 HIS 30 HE1 HIS 30 4.187 7.954 -5.639 8 HE2 HIS 30 HE2 HIS 30 4.803 6.167 -7.294 No H/Q in entry = 8 In of MODEL 27 1 H TYR 31 H TYR 31 5.917 3.786 -0.581 2 HA TYR 31 HA TYR 31 5.873 0.915 0.067 3 HB2 TYR 31 HB2 TYR 31 7.684 2.983 1.017 4 HB3 TYR 31 HB3 TYR 31 6.852 2.180 2.344 5 HD1 TYR 31 HD1 TYR 31 8.463 0.813 3.321 6 HD2 TYR 31 HD2 TYR 31 8.015 0.781 -0.909 7 HE1 TYR 31 HE1 TYR 31 10.040 -1.068 3.173 8 HE2 TYR 31 HE2 TYR 31 9.588 -1.101 -1.069 9 HH TYR 31 HH TYR 31 11.640 -1.989 1.322 No H/Q in entry = 9 In of MODEL 27 1 H CYS 32 H CYS 32 4.363 0.240 1.546 2 HA CYS 32 HA CYS 32 2.186 2.024 2.066 3 HB2 CYS 32 HB2 CYS 32 2.226 -0.597 1.678 4 HB3 CYS 32 HB3 CYS 32 2.402 -0.624 3.428 No H/Q in entry = 4 In of MODEL 27 1 H THR 33 H THR 33 1.550 2.923 3.983 2 HA THR 33 HA THR 33 3.566 2.910 6.115 3 HB THR 33 HB THR 33 2.800 5.049 6.758 4 HG1 THR 33 HG1 THR 33 0.570 4.732 5.040 5 HG23 THR 33 HG21 THR 33 2.899 6.430 4.820 6 HG22 THR 33 HG22 THR 33 2.440 5.086 3.774 7 HG21 THR 33 HG23 THR 33 4.005 5.076 4.588 No H/Q in entry = 7 In of MODEL 27 1 H GLY 34 H GLY 34 1.314 0.937 5.555 2 HA3 GLY 34 HA2 GLY 34 -0.335 -0.185 6.719 3 HA2 GLY 34 HA3 GLY 34 0.725 0.104 8.088 No H/Q in entry = 3 In of MODEL 27 1 H ARG 35 H ARG 35 -0.812 2.734 6.380 2 HA ARG 35 HA ARG 35 -2.429 3.258 8.779 3 HB2 ARG 35 HB2 ARG 35 -0.669 4.935 7.863 4 HB3 ARG 35 HB3 ARG 35 -1.876 5.284 6.633 5 HG2 ARG 35 HG2 ARG 35 -3.249 6.354 8.082 6 HG3 ARG 35 HG3 ARG 35 -2.779 5.341 9.449 7 HD2 ARG 35 HD2 ARG 35 -0.760 7.193 8.285 8 HD3 ARG 35 HD3 ARG 35 -2.041 7.869 9.290 9 HE ARG 35 HE ARG 35 0.234 6.467 10.193 10 HH11 ARG 35 HH11 ARG 35 -3.187 6.775 10.815 11 HH12 ARG 35 HH12 ARG 35 -3.050 6.337 12.485 12 HH21 ARG 35 HH21 ARG 35 0.416 5.891 12.389 13 HH22 ARG 35 HH22 ARG 35 -1.005 5.836 13.379 No H/Q in entry = 13 In of MODEL 27 1 H SER 36 H SER 36 -2.542 2.856 5.314 2 HA SER 36 HA SER 36 -5.393 2.406 5.428 3 HB2 SER 36 HB2 SER 36 -4.207 4.829 4.147 4 HB3 SER 36 HB3 SER 36 -5.561 4.039 3.339 5 HG SER 36 HG SER 36 -6.618 4.181 5.479 No H/Q in entry = 5 In of MODEL 27 1 H CYS 37 H CYS 37 -6.208 1.840 3.131 2 HA CYS 37 HA CYS 37 -4.240 0.019 1.986 3 HB2 CYS 37 HB2 CYS 37 -7.223 0.205 1.915 4 HB3 CYS 37 HB3 CYS 37 -6.387 -0.673 0.642 No H/Q in entry = 4 In of MODEL 27 1 H GLU 38 H GLU 38 -4.749 3.107 1.513 2 HA GLU 38 HA GLU 38 -4.727 2.965 -1.426 3 HB2 GLU 38 HB2 GLU 38 -5.272 5.372 0.318 4 HB3 GLU 38 HB3 GLU 38 -5.412 5.295 -1.433 5 HG2 GLU 38 HG2 GLU 38 -7.402 4.226 -1.369 6 HG3 GLU 38 HG3 GLU 38 -7.010 3.350 0.111 No H/Q in entry = 6 In of MODEL 27 1 H CYS 39 H CYS 39 -2.554 2.517 -1.717 2 HA CYS 39 HA CYS 39 -0.351 3.535 -0.475 3 HB2 CYS 39 HB2 CYS 39 -0.426 1.821 -2.332 4 HB3 CYS 39 HB3 CYS 39 -0.521 3.160 -3.469 No H/Q in entry = 4 In of MODEL 27 1 HA PRO 40 HA PRO 40 -0.501 7.916 -1.247 2 HB2 PRO 40 HB2 PRO 40 2.089 8.501 -0.623 3 HB3 PRO 40 HB3 PRO 40 0.839 8.203 0.590 4 HG2 PRO 40 HG2 PRO 40 2.930 6.344 -0.472 5 HG3 PRO 40 HG3 PRO 40 2.389 6.581 1.200 6 HD2 PRO 40 HD2 PRO 40 1.549 4.501 -0.295 7 HD3 PRO 40 HD3 PRO 40 0.500 5.282 0.906 No H/Q in entry = 7 In of MODEL 27 1 H SER 41 H SER 41 0.836 9.589 -2.455 2 HA SER 41 HA SER 41 1.670 8.415 -5.008 3 HB2 SER 41 HB2 SER 41 0.821 11.227 -4.282 4 HB3 SER 41 HB3 SER 41 1.376 10.745 -5.885 5 HG SER 41 HG SER 41 -0.392 9.432 -6.097 No H/Q in entry = 5 In of MODEL 27 1 H TYR 42 H TYR 42 3.406 8.469 -2.656 2 HA TYR 42 HA TYR 42 5.646 9.916 -3.870 3 HB2 TYR 42 HB2 TYR 42 6.395 10.761 -1.718 4 HB3 TYR 42 HB3 TYR 42 4.756 11.319 -2.034 5 HD1 TYR 42 HD1 TYR 42 3.080 10.974 -0.447 6 HD2 TYR 42 HD2 TYR 42 6.656 8.681 -0.219 7 HE1 TYR 42 HE1 TYR 42 2.351 10.063 1.717 8 HE2 TYR 42 HE2 TYR 42 5.936 7.763 1.945 9 HH TYR 42 HH TYR 42 3.397 9.062 3.740 No H/Q in entry = 9 In of MODEL 27 1 HA PRO 43 HA PRO 43 7.778 6.114 -3.166 2 HB2 PRO 43 HB2 PRO 43 10.344 6.974 -3.132 3 HB3 PRO 43 HB3 PRO 43 9.380 6.914 -4.612 4 HG2 PRO 43 HG2 PRO 43 9.983 9.250 -2.837 5 HG3 PRO 43 HG3 PRO 43 9.994 9.160 -4.608 6 HD2 PRO 43 HD2 PRO 43 7.923 10.211 -3.209 7 HD3 PRO 43 HD3 PRO 43 7.704 9.372 -4.758 No H/Q in entry = 7 In of MODEL 27 1 H GLY 44 H GLY 44 8.643 4.885 -1.528 2 HA3 GLY 44 HA2 GLY 44 8.335 5.784 1.120 3 HA2 GLY 44 HA3 GLY 44 9.138 4.298 0.635 No H/Q in entry = 3 In of MODEL 27 1 H ASN 45 H ASN 45 10.749 4.500 2.195 2 HA ASN 45 HA ASN 45 12.779 5.107 3.022 3 HB2 ASN 45 HB2 ASN 45 13.172 6.606 0.428 4 HB3 ASN 45 HB3 ASN 45 14.419 5.967 1.496 5 HD21 ASN 45 HD21 ASN 45 12.880 5.463 -1.327 6 HD22 ASN 45 HD22 ASN 45 13.090 3.756 -1.487 No H/Q in entry = 6 In of MODEL 27 1 H GLY 46 H GLY 46 10.514 6.748 3.625 2 HA3 GLY 46 HA2 GLY 46 10.128 8.682 4.810 3 HA2 GLY 46 HA3 GLY 46 11.858 8.986 4.758 No H/Q in entry = 3 In of MODEL 28 1 H1 ALA 1 H3 ALA 1 -20.549 -1.598 1.565 2 H2 ALA 1 H2 ALA 1 -21.041 -2.248 3.075 3 H3 ALA 1 H1 ALA 1 -21.445 -0.632 2.661 4 HA ALA 1 HA ALA 1 -19.357 0.132 2.950 5 HB3 ALA 1 HB1 ALA 1 -20.573 -1.071 5.012 6 HB1 ALA 1 HB2 ALA 1 -19.030 -0.230 5.158 7 HB2 ALA 1 HB3 ALA 1 -19.065 -1.985 4.989 No H/Q in entry = 7 In of MODEL 28 1 H MET 2 H MET 2 -17.086 -0.877 4.018 2 HA MET 2 HA MET 2 -16.177 -2.950 2.143 3 HB2 MET 2 HB2 MET 2 -14.522 -0.521 2.816 4 HB3 MET 2 HB3 MET 2 -14.211 -1.733 1.580 5 HG2 MET 2 HG2 MET 2 -16.411 -0.935 0.531 6 HG3 MET 2 HG3 MET 2 -16.238 0.467 1.585 7 HE2 MET 2 HE1 MET 2 -14.366 -0.907 -2.075 8 HE1 MET 2 HE2 MET 2 -14.486 -1.888 -0.615 9 HE3 MET 2 HE3 MET 2 -12.972 -1.074 -1.008 No H/Q in entry = 9 In of MODEL 28 1 H ASP 3 H ASP 3 -15.644 -4.609 3.406 2 HA ASP 3 HA ASP 3 -14.344 -4.090 5.982 3 HB2 ASP 3 HB2 ASP 3 -14.837 -6.525 6.408 4 HB3 ASP 3 HB3 ASP 3 -16.259 -5.508 6.199 No H/Q in entry = 4 In of MODEL 28 1 H CYS 4 H CYS 4 -12.911 -3.809 3.489 2 HA CYS 4 HA CYS 4 -10.665 -5.503 4.119 3 HB2 CYS 4 HB2 CYS 4 -12.222 -5.823 1.573 4 HB3 CYS 4 HB3 CYS 4 -10.495 -6.157 1.609 No H/Q in entry = 4 In of MODEL 28 1 H THR 5 H THR 5 -12.065 -3.132 1.906 2 HA THR 5 HA THR 5 -11.246 -1.146 1.130 3 HB THR 5 HB THR 5 -8.692 -1.598 2.653 4 HG1 THR 5 HG1 THR 5 -9.702 -1.386 4.467 5 HG23 THR 5 HG21 THR 5 -8.669 0.381 1.318 6 HG22 THR 5 HG22 THR 5 -8.854 0.847 3.008 7 HG21 THR 5 HG23 THR 5 -10.249 0.869 1.929 No H/Q in entry = 7 In of MODEL 28 1 H THR 6 H THR 6 -11.188 -2.797 -0.748 2 HA THR 6 HA THR 6 -8.828 -3.914 -1.693 3 HB THR 6 HB THR 6 -9.903 -3.714 -3.970 4 HG1 THR 6 HG1 THR 6 -12.062 -2.601 -2.517 5 HG21 THR 6 HG21 THR 6 -10.493 -5.452 -2.029 6 HG23 THR 6 HG22 THR 6 -11.267 -5.465 -3.613 7 HG22 THR 6 HG23 THR 6 -12.074 -4.702 -2.244 No H/Q in entry = 7 In of MODEL 28 1 H GLY 7 H GLY 7 -6.957 -3.013 -2.232 2 HA3 GLY 7 HA2 GLY 7 -6.844 -0.685 -3.916 3 HA2 GLY 7 HA3 GLY 7 -6.328 -0.357 -2.269 No H/Q in entry = 3 In of MODEL 28 1 HA PRO 8 HA PRO 8 -2.828 -2.001 -5.102 2 HB2 PRO 8 HB2 PRO 8 -1.199 0.181 -4.536 3 HB3 PRO 8 HB3 PRO 8 -2.154 -0.028 -6.006 4 HG2 PRO 8 HG2 PRO 8 -2.769 1.555 -3.553 5 HG3 PRO 8 HG3 PRO 8 -3.105 1.935 -5.251 6 HD2 PRO 8 HD2 PRO 8 -5.029 1.066 -3.597 7 HD3 PRO 8 HD3 PRO 8 -4.989 0.589 -5.308 No H/Q in entry = 7 In of MODEL 28 1 H CYS 9 H CYS 9 -3.099 -0.640 -1.879 2 HA CYS 9 HA CYS 9 -0.628 -1.923 -1.029 3 HB2 CYS 9 HB2 CYS 9 -2.133 0.320 -0.133 4 HB3 CYS 9 HB3 CYS 9 -2.042 -0.835 1.192 No H/Q in entry = 4 In of MODEL 28 1 H CYS 10 H CYS 10 -4.043 -2.469 -0.935 2 HA CYS 10 HA CYS 10 -4.106 -4.276 1.243 3 HB2 CYS 10 HB2 CYS 10 -5.972 -3.163 -0.536 4 HB3 CYS 10 HB3 CYS 10 -6.085 -4.903 -0.770 No H/Q in entry = 4 In of MODEL 28 1 H ARG 11 H ARG 11 -2.942 -6.083 1.319 2 HA ARG 11 HA ARG 11 -1.963 -7.426 -0.981 3 HB2 ARG 11 HB2 ARG 11 -1.081 -7.366 1.495 4 HB3 ARG 11 HB3 ARG 11 -2.119 -8.773 1.682 5 HG2 ARG 11 HG2 ARG 11 -0.918 -9.804 -0.260 6 HG3 ARG 11 HG3 ARG 11 0.215 -8.453 -0.185 7 HD2 ARG 11 HD2 ARG 11 1.207 -9.215 1.699 8 HD3 ARG 11 HD3 ARG 11 -0.299 -9.851 2.360 9 HE ARG 11 HE ARG 11 0.371 -11.465 0.213 10 HH11 ARG 11 HH11 ARG 11 1.745 -10.599 3.302 11 HH12 ARG 11 HH12 ARG 11 2.562 -12.113 3.503 12 HH21 ARG 11 HH21 ARG 11 1.446 -13.456 0.476 13 HH22 ARG 11 HH22 ARG 11 2.393 -13.734 1.899 No H/Q in entry = 13 In of MODEL 28 1 H GLN 12 H GLN 12 -4.984 -7.476 0.496 2 HA GLN 12 HA GLN 12 -6.205 -9.195 -1.249 3 HB2 GLN 12 HB2 GLN 12 -6.550 -11.207 0.325 4 HB3 GLN 12 HB3 GLN 12 -5.034 -11.099 -0.558 5 HG2 GLN 12 HG2 GLN 12 -3.808 -10.673 1.314 6 HG3 GLN 12 HG3 GLN 12 -5.155 -9.910 2.158 7 HE21 GLN 12 HE21 GLN 12 -3.990 -13.033 0.986 8 HE22 GLN 12 HE22 GLN 12 -4.705 -13.974 2.246 No H/Q in entry = 8 In of MODEL 28 1 H CYS 13 H CYS 13 -6.023 -7.874 1.953 2 HA CYS 13 HA CYS 13 -8.676 -6.930 1.895 3 HB2 CYS 13 HB2 CYS 13 -9.243 -9.275 2.314 4 HB3 CYS 13 HB3 CYS 13 -8.196 -9.286 3.729 No H/Q in entry = 4 In of MODEL 28 1 H LYS 14 H LYS 14 -5.776 -7.670 3.716 2 HA LYS 14 HA LYS 14 -6.407 -5.458 5.551 3 HB2 LYS 14 HB2 LYS 14 -4.313 -7.585 5.985 4 HB3 LYS 14 HB3 LYS 14 -4.960 -6.454 7.165 5 HG2 LYS 14 HG2 LYS 14 -7.184 -7.585 6.879 6 HG3 LYS 14 HG3 LYS 14 -6.350 -8.814 5.926 7 HD2 LYS 14 HD2 LYS 14 -4.768 -8.726 8.118 8 HD3 LYS 14 HD3 LYS 14 -6.333 -8.332 8.832 9 HE2 LYS 14 HE2 LYS 14 -6.426 -10.606 8.963 10 HE3 LYS 14 HE3 LYS 14 -7.115 -10.382 7.356 11 HZ2 LYS 14 HZ1 LYS 14 -5.141 -12.054 7.823 12 HZ1 LYS 14 HZ2 LYS 14 -4.217 -10.668 7.531 13 HZ3 LYS 14 HZ3 LYS 14 -5.291 -11.232 6.352 No H/Q in entry = 13 In of MODEL 28 1 H LEU 15 H LEU 15 -5.186 -3.679 5.496 2 HA LEU 15 HA LEU 15 -3.551 -2.968 3.452 3 HB2 LEU 15 HB2 LEU 15 -2.409 -1.416 5.238 4 HB3 LEU 15 HB3 LEU 15 -4.057 -1.149 4.719 5 HG LEU 15 HG LEU 15 -3.505 -0.974 7.222 6 HD11 LEU 15 HD11 LEU 15 -5.808 -1.642 5.829 7 HD13 LEU 15 HD12 LEU 15 -5.700 -1.038 7.482 8 HD12 LEU 15 HD13 LEU 15 -5.755 -2.774 7.180 9 HD23 LEU 15 HD21 LEU 15 -3.678 -3.071 8.475 10 HD22 LEU 15 HD22 LEU 15 -2.238 -3.023 7.460 11 HD21 LEU 15 HD23 LEU 15 -3.635 -3.975 6.963 No H/Q in entry = 11 In of MODEL 28 1 H LYS 16 H LYS 16 -1.623 -3.529 2.722 2 HA LYS 16 HA LYS 16 -0.098 -5.584 3.708 3 HB2 LYS 16 HB2 LYS 16 0.366 -3.374 1.798 4 HB3 LYS 16 HB3 LYS 16 1.814 -4.140 2.437 5 HG2 LYS 16 HG2 LYS 16 0.986 -6.319 1.686 6 HG3 LYS 16 HG3 LYS 16 -0.450 -5.535 1.024 7 HD2 LYS 16 HD2 LYS 16 1.227 -4.087 -0.300 8 HD3 LYS 16 HD3 LYS 16 2.399 -5.342 0.108 9 HE2 LYS 16 HE2 LYS 16 -0.159 -6.334 -0.939 10 HE3 LYS 16 HE3 LYS 16 0.783 -5.376 -2.080 11 HZ2 LYS 16 HZ1 LYS 16 1.192 -7.879 -1.989 12 HZ1 LYS 16 HZ2 LYS 16 2.026 -7.573 -0.549 13 HZ3 LYS 16 HZ3 LYS 16 2.546 -6.864 -1.994 No H/Q in entry = 13 In of MODEL 28 1 HA PRO 17 HA PRO 17 2.050 -4.325 7.345 2 HB2 PRO 17 HB2 PRO 17 4.489 -5.378 5.991 3 HB3 PRO 17 HB3 PRO 17 3.850 -5.739 7.598 4 HG2 PRO 17 HG2 PRO 17 3.569 -7.474 5.596 5 HG3 PRO 17 HG3 PRO 17 2.276 -7.230 6.784 6 HD2 PRO 17 HD2 PRO 17 2.461 -6.296 3.963 7 HD3 PRO 17 HD3 PRO 17 1.035 -6.773 4.906 No H/Q in entry = 7 In of MODEL 28 1 H ALA 18 H ALA 18 2.685 -2.330 7.857 2 HA ALA 18 HA ALA 18 3.428 -0.335 6.135 3 HB2 ALA 18 HB1 ALA 18 3.008 -0.498 8.824 4 HB3 ALA 18 HB2 ALA 18 3.545 0.948 7.969 5 HB1 ALA 18 HB3 ALA 18 4.725 -0.104 8.749 No H/Q in entry = 5 In of MODEL 28 1 H GLY 19 H GLY 19 5.389 0.650 5.540 2 HA3 GLY 19 HA2 GLY 19 7.656 0.780 5.102 3 HA2 GLY 19 HA3 GLY 19 7.916 -0.518 6.257 No H/Q in entry = 3 In of MODEL 28 1 H THR 20 H THR 20 5.570 -1.497 4.098 2 HA THR 20 HA THR 20 7.582 -2.906 2.475 3 HB THR 20 HB THR 20 4.762 -3.737 3.184 4 HG1 THR 20 HG1 THR 20 5.816 -5.324 4.403 5 HG21 THR 20 HG21 THR 20 6.180 -4.540 0.967 6 HG23 THR 20 HG22 THR 20 4.843 -5.403 1.727 7 HG22 THR 20 HG23 THR 20 6.507 -5.803 2.154 No H/Q in entry = 7 In of MODEL 28 1 H THR 21 H THR 21 7.775 -2.051 0.518 2 HA THR 21 HA THR 21 5.997 -0.294 -0.702 3 HB THR 21 HB THR 21 8.192 -0.296 -1.533 4 HG1 THR 21 HG1 THR 21 7.344 -0.007 -3.419 5 HG23 THR 21 HG21 THR 21 9.485 -2.076 -1.560 6 HG22 THR 21 HG22 THR 21 8.501 -2.786 -2.840 7 HG21 THR 21 HG23 THR 21 8.099 -3.086 -1.149 No H/Q in entry = 7 In of MODEL 28 1 H CYS 22 H CYS 22 4.043 -0.599 -1.480 2 HA CYS 22 HA CYS 22 3.173 -3.297 -2.177 3 HB2 CYS 22 HB2 CYS 22 1.045 -2.639 -1.665 4 HB3 CYS 22 HB3 CYS 22 1.918 -1.461 -0.694 No H/Q in entry = 4 In of MODEL 28 1 H TRP 23 H TRP 23 3.596 -0.112 -3.568 2 HA TRP 23 HA TRP 23 2.480 -0.896 -6.104 3 HB2 TRP 23 HB2 TRP 23 2.589 1.476 -4.863 4 HB3 TRP 23 HB3 TRP 23 4.019 1.623 -5.878 5 HD1 TRP 23 HD1 TRP 23 2.355 -0.276 -8.170 6 HE1 TRP 23 HE1 TRP 23 0.783 1.038 -9.728 7 HE3 TRP 23 HE3 TRP 23 1.861 3.981 -5.406 8 HZ2 TRP 23 HZ2 TRP 23 -0.502 3.537 -9.764 9 HZ3 TRP 23 HZ3 TRP 23 0.443 5.796 -6.277 10 HH2 TRP 23 HH2 TRP 23 -0.706 5.571 -8.420 No H/Q in entry = 10 In of MODEL 28 1 H LYS 24 H LYS 24 5.560 0.768 -5.573 2 HA LYS 24 HA LYS 24 7.602 0.506 -6.537 3 HB2 LYS 24 HB2 LYS 24 7.366 -1.710 -5.326 4 HB3 LYS 24 HB3 LYS 24 6.871 -2.402 -6.864 5 HG2 LYS 24 HG2 LYS 24 9.052 -2.863 -7.082 6 HG3 LYS 24 HG3 LYS 24 9.169 -1.176 -7.587 7 HD2 LYS 24 HD2 LYS 24 9.610 -0.576 -5.201 8 HD3 LYS 24 HD3 LYS 24 9.678 -2.301 -4.836 9 HE2 LYS 24 HE2 LYS 24 11.708 -2.556 -5.787 10 HE3 LYS 24 HE3 LYS 24 11.359 -1.413 -7.083 11 HZ2 LYS 24 HZ1 LYS 24 12.250 -0.816 -4.324 12 HZ1 LYS 24 HZ2 LYS 24 11.605 0.370 -5.342 13 HZ3 LYS 24 HZ3 LYS 24 13.028 -0.434 -5.777 No H/Q in entry = 13 In of MODEL 28 1 H THR 25 H THR 25 5.101 0.916 -8.179 2 HA THR 25 HA THR 25 5.174 -0.400 -10.611 3 HB THR 25 HB THR 25 3.379 1.162 -9.966 4 HG1 THR 25 HG1 THR 25 4.633 2.046 -12.346 5 HG22 THR 25 HG21 THR 25 4.528 3.605 -10.880 6 HG21 THR 25 HG22 THR 25 5.453 2.981 -9.515 7 HG23 THR 25 HG23 THR 25 3.718 3.247 -9.355 No H/Q in entry = 7 In of MODEL 28 1 H SER 26 H SER 26 5.908 0.474 -12.735 2 HA SER 26 HA SER 26 8.708 1.170 -12.550 3 HB2 SER 26 HB2 SER 26 8.758 0.753 -14.965 4 HB3 SER 26 HB3 SER 26 7.956 -0.573 -14.123 5 HG SER 26 HG SER 26 6.583 -0.137 -15.728 No H/Q in entry = 5 In of MODEL 28 1 H VAL 27 H VAL 27 7.632 3.305 -11.563 2 HA VAL 27 HA VAL 27 8.430 5.419 -13.185 3 HB VAL 27 HB VAL 27 6.447 4.924 -14.540 4 HG12 VAL 27 HG11 VAL 27 4.192 5.382 -13.546 5 HG11 VAL 27 HG12 VAL 27 4.962 5.371 -11.960 6 HG13 VAL 27 HG13 VAL 27 4.981 3.918 -12.959 7 HG21 VAL 27 HG21 VAL 27 7.311 7.306 -14.006 8 HG23 VAL 27 HG22 VAL 27 5.818 7.459 -13.080 9 HG22 VAL 27 HG23 VAL 27 5.752 7.119 -14.810 No H/Q in entry = 9 In of MODEL 28 1 H SER 28 H SER 28 6.363 4.325 -10.580 2 HA SER 28 HA SER 28 7.382 6.410 -8.855 3 HB2 SER 28 HB2 SER 28 5.279 7.281 -10.096 4 HB3 SER 28 HB3 SER 28 4.388 6.171 -9.054 5 HG SER 28 HG SER 28 6.060 8.319 -8.251 No H/Q in entry = 5 In of MODEL 28 1 H SER 29 H SER 29 8.242 4.773 -7.571 2 HA SER 29 HA SER 29 6.566 2.633 -6.596 3 HB2 SER 29 HB2 SER 29 8.606 2.078 -5.208 4 HB3 SER 29 HB3 SER 29 8.879 2.097 -6.951 5 HG SER 29 HG SER 29 10.022 3.919 -6.773 No H/Q in entry = 5 In of MODEL 28 1 H HIS 30 H HIS 30 6.208 2.233 -4.293 2 HA HIS 30 HA HIS 30 6.351 4.572 -2.559 3 HB2 HIS 30 HB2 HIS 30 3.731 3.188 -3.163 4 HB3 HIS 30 HB3 HIS 30 3.969 4.494 -2.004 5 HD1 HIS 30 HD1 HIS 30 3.668 6.808 -2.884 6 HD2 HIS 30 HD2 HIS 30 4.250 4.031 -5.915 7 HE1 HIS 30 HE1 HIS 30 3.329 8.076 -5.030 8 HE2 HIS 30 HE2 HIS 30 3.591 6.352 -6.848 No H/Q in entry = 8 In of MODEL 28 1 H TYR 31 H TYR 31 5.389 4.012 -0.342 2 HA TYR 31 HA TYR 31 6.001 1.215 0.344 3 HB2 TYR 31 HB2 TYR 31 7.237 3.679 1.303 4 HB3 TYR 31 HB3 TYR 31 6.622 2.681 2.617 5 HD1 TYR 31 HD1 TYR 31 8.125 1.645 -0.631 6 HD2 TYR 31 HD2 TYR 31 8.519 1.759 3.603 7 HE1 TYR 31 HE1 TYR 31 10.124 0.222 -0.785 8 HE2 TYR 31 HE2 TYR 31 10.520 0.338 3.462 9 HH TYR 31 HH TYR 31 11.369 -1.373 0.709 No H/Q in entry = 9 In of MODEL 28 1 H CYS 32 H CYS 32 4.534 0.204 1.627 2 HA CYS 32 HA CYS 32 2.056 1.513 2.160 3 HB2 CYS 32 HB2 CYS 32 2.764 -1.087 1.815 4 HB3 CYS 32 HB3 CYS 32 2.600 -1.026 3.567 No H/Q in entry = 4 In of MODEL 28 1 H THR 33 H THR 33 1.162 2.133 4.113 2 HA THR 33 HA THR 33 3.110 2.582 6.257 3 HB THR 33 HB THR 33 1.576 4.305 7.063 4 HG1 THR 33 HG1 THR 33 -0.321 4.741 5.943 5 HG23 THR 33 HG21 THR 33 1.736 5.905 5.321 6 HG22 THR 33 HG22 THR 33 1.856 4.645 4.093 7 HG21 THR 33 HG23 THR 33 3.173 4.887 5.240 No H/Q in entry = 7 In of MODEL 28 1 H GLY 34 H GLY 34 1.494 0.069 5.661 2 HA3 GLY 34 HA2 GLY 34 0.266 -1.505 6.814 3 HA2 GLY 34 HA3 GLY 34 1.173 -0.916 8.198 No H/Q in entry = 3 In of MODEL 28 1 H ARG 35 H ARG 35 -1.037 1.156 6.472 2 HA ARG 35 HA ARG 35 -3.010 0.851 8.629 3 HB2 ARG 35 HB2 ARG 35 -1.634 3.323 7.687 4 HB3 ARG 35 HB3 ARG 35 -3.314 3.445 8.192 5 HG2 ARG 35 HG2 ARG 35 -1.125 2.283 9.897 6 HG3 ARG 35 HG3 ARG 35 -1.663 3.962 9.975 7 HD2 ARG 35 HD2 ARG 35 -4.030 2.727 10.209 8 HD3 ARG 35 HD3 ARG 35 -2.990 1.490 10.913 9 HE ARG 35 HE ARG 35 -2.707 2.827 12.743 10 HH11 ARG 35 HH11 ARG 35 -3.942 4.772 10.122 11 HH12 ARG 35 HH12 ARG 35 -4.175 6.176 11.108 12 HH21 ARG 35 HH21 ARG 35 -3.013 4.673 14.042 13 HH22 ARG 35 HH22 ARG 35 -3.647 6.121 13.333 No H/Q in entry = 13 In of MODEL 28 1 H SER 36 H SER 36 -2.462 2.392 5.481 2 HA SER 36 HA SER 36 -5.283 1.976 4.811 3 HB2 SER 36 HB2 SER 36 -3.114 3.642 3.521 4 HB3 SER 36 HB3 SER 36 -4.713 3.421 2.810 5 HG SER 36 HG SER 36 -4.150 4.535 5.361 No H/Q in entry = 5 In of MODEL 28 1 H CYS 37 H CYS 37 -5.864 1.052 2.740 2 HA CYS 37 HA CYS 37 -4.030 -1.097 1.999 3 HB2 CYS 37 HB2 CYS 37 -6.957 -0.707 1.922 4 HB3 CYS 37 HB3 CYS 37 -6.274 -1.614 0.577 No H/Q in entry = 4 In of MODEL 28 1 H GLU 38 H GLU 38 -4.144 1.902 1.089 2 HA GLU 38 HA GLU 38 -3.655 1.272 -1.739 3 HB2 GLU 38 HB2 GLU 38 -4.625 3.535 -2.298 4 HB3 GLU 38 HB3 GLU 38 -5.788 2.322 -1.783 5 HG2 GLU 38 HG2 GLU 38 -5.497 3.356 0.557 6 HG3 GLU 38 HG3 GLU 38 -4.791 4.722 -0.307 No H/Q in entry = 6 In of MODEL 28 1 H CYS 39 H CYS 39 -1.563 1.627 -2.084 2 HA CYS 39 HA CYS 39 0.245 2.918 -0.507 3 HB2 CYS 39 HB2 CYS 39 0.150 2.221 -3.388 4 HB3 CYS 39 HB3 CYS 39 1.368 3.401 -2.914 No H/Q in entry = 4 In of MODEL 28 1 HA PRO 40 HA PRO 40 -0.642 7.245 -0.639 2 HB2 PRO 40 HB2 PRO 40 1.903 8.221 -0.294 3 HB3 PRO 40 HB3 PRO 40 0.887 7.612 1.016 4 HG2 PRO 40 HG2 PRO 40 3.080 6.233 -0.480 5 HG3 PRO 40 HG3 PRO 40 2.716 6.204 1.256 6 HD2 PRO 40 HD2 PRO 40 2.034 4.170 -0.361 7 HD3 PRO 40 HD3 PRO 40 1.004 4.664 0.999 No H/Q in entry = 7 In of MODEL 28 1 H SER 41 H SER 41 0.307 9.310 -1.689 2 HA SER 41 HA SER 41 0.739 8.693 -4.513 3 HB2 SER 41 HB2 SER 41 -0.130 10.822 -5.013 4 HB3 SER 41 HB3 SER 41 -1.099 10.281 -3.643 5 HG SER 41 HG SER 41 0.029 11.625 -2.312 No H/Q in entry = 5 In of MODEL 28 1 H TYR 42 H TYR 42 2.870 8.559 -2.434 2 HA TYR 42 HA TYR 42 4.860 10.044 -3.916 3 HB2 TYR 42 HB2 TYR 42 5.771 11.242 -2.037 4 HB3 TYR 42 HB3 TYR 42 4.059 11.634 -2.156 5 HD1 TYR 42 HD1 TYR 42 6.571 9.719 -0.250 6 HD2 TYR 42 HD2 TYR 42 2.540 11.072 -0.400 7 HE1 TYR 42 HE1 TYR 42 6.266 9.053 2.097 8 HE2 TYR 42 HE2 TYR 42 2.224 10.410 1.947 9 HH TYR 42 HH TYR 42 3.342 8.676 3.537 No H/Q in entry = 9 In of MODEL 28 1 HA PRO 43 HA PRO 43 7.130 6.383 -2.911 2 HB2 PRO 43 HB2 PRO 43 9.632 7.184 -3.522 3 HB3 PRO 43 HB3 PRO 43 8.405 6.898 -4.763 4 HG2 PRO 43 HG2 PRO 43 9.305 9.486 -3.553 5 HG3 PRO 43 HG3 PRO 43 8.990 9.098 -5.255 6 HD2 PRO 43 HD2 PRO 43 7.202 10.408 -3.681 7 HD3 PRO 43 HD3 PRO 43 6.715 9.350 -5.021 No H/Q in entry = 7 In of MODEL 28 1 H GLY 44 H GLY 44 8.447 5.487 -1.315 2 HA3 GLY 44 HA2 GLY 44 8.499 6.761 1.175 3 HA2 GLY 44 HA3 GLY 44 9.418 5.322 0.757 No H/Q in entry = 3 In of MODEL 28 1 H ASN 45 H ASN 45 10.537 7.010 2.510 2 HA ASN 45 HA ASN 45 12.998 7.657 1.311 3 HB2 ASN 45 HB2 ASN 45 11.644 9.550 0.408 4 HB3 ASN 45 HB3 ASN 45 11.337 10.071 2.062 5 HD21 ASN 45 HD21 ASN 45 13.536 10.049 -0.549 6 HD22 ASN 45 HD22 ASN 45 14.790 10.970 0.201 No H/Q in entry = 6 In of MODEL 28 1 H GLY 46 H GLY 46 10.806 8.618 3.944 2 HA3 GLY 46 HA2 GLY 46 12.619 7.587 5.919 3 HA2 GLY 46 HA3 GLY 46 12.580 9.344 5.892 No H/Q in entry = 3 In of MODEL 29 1 H1 ALA 1 H2 ALA 1 -11.994 -3.915 8.151 2 H2 ALA 1 H1 ALA 1 -12.807 -2.448 8.515 3 H3 ALA 1 H3 ALA 1 -11.191 -2.681 9.034 4 HA ALA 1 HA ALA 1 -11.759 -4.185 10.620 5 HB1 ALA 1 HB1 ALA 1 -12.366 -1.986 11.326 6 HB3 ALA 1 HB2 ALA 1 -13.621 -3.095 11.876 7 HB2 ALA 1 HB3 ALA 1 -13.903 -2.075 10.466 No H/Q in entry = 7 In of MODEL 29 1 H MET 2 H MET 2 -14.279 -3.818 8.219 2 HA MET 2 HA MET 2 -15.305 -6.465 8.981 3 HB2 MET 2 HB2 MET 2 -17.593 -5.733 8.526 4 HB3 MET 2 HB3 MET 2 -16.874 -4.778 9.816 5 HG2 MET 2 HG2 MET 2 -16.384 -3.003 8.154 6 HG3 MET 2 HG3 MET 2 -17.258 -3.949 6.950 7 HE1 MET 2 HE1 MET 2 -18.665 -2.335 6.259 8 HE3 MET 2 HE2 MET 2 -18.726 -0.934 7.329 9 HE2 MET 2 HE3 MET 2 -20.186 -1.875 7.023 No H/Q in entry = 9 In of MODEL 29 1 H ASP 3 H ASP 3 -15.225 -3.962 6.463 2 HA ASP 3 HA ASP 3 -15.535 -6.058 4.430 3 HB2 ASP 3 HB2 ASP 3 -16.179 -3.157 4.533 4 HB3 ASP 3 HB3 ASP 3 -15.682 -3.813 2.976 No H/Q in entry = 4 In of MODEL 29 1 H CYS 4 H CYS 4 -14.281 -5.591 2.351 2 HA CYS 4 HA CYS 4 -11.497 -5.007 3.095 3 HB2 CYS 4 HB2 CYS 4 -12.615 -6.633 0.807 4 HB3 CYS 4 HB3 CYS 4 -10.904 -6.314 1.069 No H/Q in entry = 4 In of MODEL 29 1 H THR 5 H THR 5 -10.391 -3.412 2.152 2 HA THR 5 HA THR 5 -11.810 -1.595 0.399 3 HB THR 5 HB THR 5 -8.992 -1.416 1.469 4 HG1 THR 5 HG1 THR 5 -11.353 -0.269 2.532 5 HG21 THR 5 HG21 THR 5 -10.825 0.624 0.257 6 HG23 THR 5 HG22 THR 5 -9.194 0.180 -0.244 7 HG22 THR 5 HG23 THR 5 -9.445 1.056 1.265 No H/Q in entry = 7 In of MODEL 29 1 H THR 6 H THR 6 -10.570 -0.666 -1.514 2 HA THR 6 HA THR 6 -9.025 -2.769 -2.873 3 HB THR 6 HB THR 6 -10.252 -1.619 -4.974 4 HG1 THR 6 HG1 THR 6 -12.410 -1.245 -4.428 5 HG22 THR 6 HG21 THR 6 -12.128 -3.509 -3.981 6 HG21 THR 6 HG22 THR 6 -10.497 -4.067 -3.606 7 HG23 THR 6 HG23 THR 6 -10.941 -3.692 -5.272 No H/Q in entry = 7 In of MODEL 29 1 H GLY 7 H GLY 7 -7.084 -2.081 -3.441 2 HA3 GLY 7 HA2 GLY 7 -6.575 0.281 -4.873 3 HA2 GLY 7 HA3 GLY 7 -6.216 0.577 -3.179 No H/Q in entry = 3 In of MODEL 29 1 HA PRO 8 HA PRO 8 -2.630 -1.492 -5.624 2 HB2 PRO 8 HB2 PRO 8 -0.871 0.595 -5.119 3 HB3 PRO 8 HB3 PRO 8 -1.741 0.339 -6.633 4 HG2 PRO 8 HG2 PRO 8 -2.375 2.172 -4.368 5 HG3 PRO 8 HG3 PRO 8 -2.565 2.430 -6.111 6 HD2 PRO 8 HD2 PRO 8 -4.661 1.859 -4.529 7 HD3 PRO 8 HD3 PRO 8 -4.557 1.254 -6.196 No H/Q in entry = 7 In of MODEL 29 1 H CYS 9 H CYS 9 -3.084 0.136 -2.564 2 HA CYS 9 HA CYS 9 -0.738 -1.008 -1.341 3 HB2 CYS 9 HB2 CYS 9 -2.537 1.068 -0.709 4 HB3 CYS 9 HB3 CYS 9 -2.688 -0.117 0.583 No H/Q in entry = 4 In of MODEL 29 1 H CYS 10 H CYS 10 -4.073 -1.870 -1.738 2 HA CYS 10 HA CYS 10 -4.297 -3.732 0.371 3 HB2 CYS 10 HB2 CYS 10 -5.952 -2.745 -1.674 4 HB3 CYS 10 HB3 CYS 10 -5.877 -4.484 -1.930 No H/Q in entry = 4 In of MODEL 29 1 H ARG 11 H ARG 11 -3.843 -5.879 0.509 2 HA ARG 11 HA ARG 11 -2.026 -6.956 -1.482 3 HB2 ARG 11 HB2 ARG 11 -1.876 -8.878 0.166 4 HB3 ARG 11 HB3 ARG 11 -1.317 -7.317 0.750 5 HG2 ARG 11 HG2 ARG 11 -3.031 -7.098 2.235 6 HG3 ARG 11 HG3 ARG 11 -4.143 -8.063 1.262 7 HD2 ARG 11 HD2 ARG 11 -2.737 -10.068 1.839 8 HD3 ARG 11 HD3 ARG 11 -1.877 -9.042 2.986 9 HE ARG 11 HE ARG 11 -4.671 -8.912 3.430 10 HH11 ARG 11 HH11 ARG 11 -1.912 -10.998 3.894 11 HH12 ARG 11 HH12 ARG 11 -2.591 -11.797 5.272 12 HH21 ARG 11 HH21 ARG 11 -5.566 -9.962 5.242 13 HH22 ARG 11 HH22 ARG 11 -4.666 -11.210 6.037 No H/Q in entry = 13 In of MODEL 29 1 H GLN 12 H GLN 12 -5.260 -7.473 -0.282 2 HA GLN 12 HA GLN 12 -6.276 -8.624 -2.573 3 HB2 GLN 12 HB2 GLN 12 -4.815 -10.525 -0.900 4 HB3 GLN 12 HB3 GLN 12 -6.465 -11.031 -1.238 5 HG2 GLN 12 HG2 GLN 12 -4.984 -10.038 -3.564 6 HG3 GLN 12 HG3 GLN 12 -4.337 -11.509 -2.841 7 HE21 GLN 12 HE21 GLN 12 -5.736 -13.338 -2.653 8 HE22 GLN 12 HE22 GLN 12 -7.056 -13.541 -3.749 No H/Q in entry = 8 In of MODEL 29 1 H CYS 13 H CYS 13 -6.651 -7.382 0.405 2 HA CYS 13 HA CYS 13 -9.407 -7.318 0.384 3 HB2 CYS 13 HB2 CYS 13 -8.617 -9.862 1.119 4 HB3 CYS 13 HB3 CYS 13 -8.897 -9.076 2.668 No H/Q in entry = 4 In of MODEL 29 1 H LYS 14 H LYS 14 -6.492 -7.391 2.353 2 HA LYS 14 HA LYS 14 -7.589 -5.149 3.916 3 HB2 LYS 14 HB2 LYS 14 -7.178 -7.538 5.032 4 HB3 LYS 14 HB3 LYS 14 -5.539 -6.914 5.155 5 HG2 LYS 14 HG2 LYS 14 -6.097 -5.352 6.700 6 HG3 LYS 14 HG3 LYS 14 -7.730 -5.144 6.064 7 HD2 LYS 14 HD2 LYS 14 -8.515 -7.073 7.151 8 HD3 LYS 14 HD3 LYS 14 -6.882 -7.668 7.456 9 HE2 LYS 14 HE2 LYS 14 -6.548 -5.650 8.928 10 HE3 LYS 14 HE3 LYS 14 -8.276 -5.342 8.764 11 HZ3 LYS 14 HZ1 LYS 14 -8.356 -6.610 10.606 12 HZ2 LYS 14 HZ2 LYS 14 -6.895 -7.397 10.284 13 HZ1 LYS 14 HZ3 LYS 14 -8.310 -7.890 9.501 No H/Q in entry = 13 In of MODEL 29 1 H LEU 15 H LEU 15 -6.187 -3.482 4.418 2 HA LEU 15 HA LEU 15 -4.224 -2.821 2.572 3 HB2 LEU 15 HB2 LEU 15 -3.454 -1.209 4.462 4 HB3 LEU 15 HB3 LEU 15 -5.028 -0.998 3.720 5 HG LEU 15 HG LEU 15 -5.031 -2.721 6.104 6 HD12 LEU 15 HD11 LEU 15 -5.106 -0.320 7.352 7 HD11 LEU 15 HD12 LEU 15 -3.835 -0.042 6.162 8 HD13 LEU 15 HD13 LEU 15 -3.695 -1.377 7.306 9 HD23 LEU 15 HD21 LEU 15 -6.701 -0.304 5.900 10 HD22 LEU 15 HD22 LEU 15 -7.145 -1.964 6.298 11 HD21 LEU 15 HD23 LEU 15 -6.913 -1.492 4.614 No H/Q in entry = 11 In of MODEL 29 1 H LYS 16 H LYS 16 -2.176 -3.387 2.288 2 HA LYS 16 HA LYS 16 -0.932 -5.439 3.660 3 HB2 LYS 16 HB2 LYS 16 -0.020 -3.319 1.784 4 HB3 LYS 16 HB3 LYS 16 1.222 -4.183 2.680 5 HG2 LYS 16 HG2 LYS 16 0.292 -6.313 1.830 6 HG3 LYS 16 HG3 LYS 16 -0.846 -5.383 0.852 7 HD2 LYS 16 HD2 LYS 16 1.452 -4.202 0.119 8 HD3 LYS 16 HD3 LYS 16 2.058 -5.815 0.500 9 HE2 LYS 16 HE2 LYS 16 0.616 -6.828 -1.084 10 HE3 LYS 16 HE3 LYS 16 -0.315 -5.345 -1.288 11 HZ1 LYS 16 HZ1 LYS 16 2.555 -5.368 -1.938 12 HZ3 LYS 16 HZ2 LYS 16 1.326 -4.386 -2.559 13 HZ2 LYS 16 HZ3 LYS 16 1.442 -6.002 -3.044 No H/Q in entry = 13 In of MODEL 29 1 HA PRO 17 HA PRO 17 0.827 -3.785 7.346 2 HB2 PRO 17 HB2 PRO 17 3.364 -4.780 7.354 3 HB3 PRO 17 HB3 PRO 17 1.936 -5.762 7.699 4 HG2 PRO 17 HG2 PRO 17 3.490 -5.505 5.154 5 HG3 PRO 17 HG3 PRO 17 2.830 -6.962 5.920 6 HD2 PRO 17 HD2 PRO 17 1.610 -5.752 3.838 7 HD3 PRO 17 HD3 PRO 17 0.698 -6.567 5.125 No H/Q in entry = 7 In of MODEL 29 1 H ALA 18 H ALA 18 1.628 -1.859 7.929 2 HA ALA 18 HA ALA 18 2.620 0.012 6.160 3 HB3 ALA 18 HB1 ALA 18 1.682 0.596 8.331 4 HB2 ALA 18 HB2 ALA 18 3.276 1.321 8.120 5 HB1 ALA 18 HB3 ALA 18 3.084 -0.107 9.138 No H/Q in entry = 5 In of MODEL 29 1 H GLY 19 H GLY 19 4.619 0.687 5.502 2 HA3 GLY 19 HA2 GLY 19 6.941 0.750 5.365 3 HA2 GLY 19 HA3 GLY 19 7.024 -0.403 6.689 No H/Q in entry = 3 In of MODEL 29 1 H THR 20 H THR 20 4.968 -1.152 4.025 2 HA THR 20 HA THR 20 6.999 -3.001 2.960 3 HB THR 20 HB THR 20 4.048 -3.538 3.360 4 HG1 THR 20 HG1 THR 20 5.513 -3.667 5.219 5 HG21 THR 20 HG21 THR 20 5.594 -4.653 1.405 6 HG23 THR 20 HG22 THR 20 4.163 -5.386 2.130 7 HG22 THR 20 HG23 THR 20 5.768 -5.801 2.733 No H/Q in entry = 7 In of MODEL 29 1 H THR 21 H THR 21 7.406 -2.708 0.871 2 HA THR 21 HA THR 21 6.210 -0.767 -0.710 3 HB THR 21 HB THR 21 7.204 -2.783 -2.449 4 HG1 THR 21 HG1 THR 21 8.196 -3.839 -0.797 5 HG22 THR 21 HG21 THR 21 9.299 -1.122 -2.167 6 HG21 THR 21 HG22 THR 21 7.995 -0.104 -1.552 7 HG23 THR 21 HG23 THR 21 7.894 -0.783 -3.177 No H/Q in entry = 7 In of MODEL 29 1 H CYS 22 H CYS 22 4.386 -0.651 -1.831 2 HA CYS 22 HA CYS 22 2.863 -3.136 -2.266 3 HB2 CYS 22 HB2 CYS 22 0.842 -1.651 -2.251 4 HB3 CYS 22 HB3 CYS 22 1.692 -1.732 -0.711 No H/Q in entry = 4 In of MODEL 29 1 H TRP 23 H TRP 23 3.655 0.034 -3.629 2 HA TRP 23 HA TRP 23 2.447 -0.624 -6.164 3 HB2 TRP 23 HB2 TRP 23 2.823 1.730 -4.916 4 HB3 TRP 23 HB3 TRP 23 4.245 1.720 -5.954 5 HD1 TRP 23 HD1 TRP 23 1.951 -0.053 -8.006 6 HE1 TRP 23 HE1 TRP 23 0.669 1.487 -9.620 7 HE3 TRP 23 HE3 TRP 23 2.888 4.439 -5.760 8 HZ2 TRP 23 HZ2 TRP 23 0.122 4.237 -9.899 9 HZ3 TRP 23 HZ3 TRP 23 1.952 6.479 -6.767 10 HH2 TRP 23 HH2 TRP 23 0.598 6.378 -8.796 No H/Q in entry = 10 In of MODEL 29 1 H LYS 24 H LYS 24 5.710 0.579 -5.457 2 HA LYS 24 HA LYS 24 7.729 0.138 -6.415 3 HB2 LYS 24 HB2 LYS 24 7.332 -2.020 -5.259 4 HB3 LYS 24 HB3 LYS 24 6.581 -2.642 -6.721 5 HG2 LYS 24 HG2 LYS 24 8.561 -2.906 -7.797 6 HG3 LYS 24 HG3 LYS 24 9.318 -1.543 -6.970 7 HD2 LYS 24 HD2 LYS 24 9.141 -3.056 -4.866 8 HD3 LYS 24 HD3 LYS 24 8.958 -4.364 -6.036 9 HE2 LYS 24 HE2 LYS 24 11.258 -2.418 -5.890 10 HE3 LYS 24 HE3 LYS 24 11.289 -4.101 -5.365 11 HZ2 LYS 24 HZ1 LYS 24 11.353 -2.993 -8.061 12 HZ1 LYS 24 HZ2 LYS 24 10.487 -4.431 -7.854 13 HZ3 LYS 24 HZ3 LYS 24 12.124 -4.363 -7.434 No H/Q in entry = 13 In of MODEL 29 1 H THR 25 H THR 25 5.535 1.051 -8.109 2 HA THR 25 HA THR 25 5.292 -0.172 -10.559 3 HB THR 25 HB THR 25 5.490 2.795 -9.994 4 HG1 THR 25 HG1 THR 25 3.206 2.620 -9.911 5 HG23 THR 25 HG21 THR 25 5.636 2.424 -12.375 6 HG22 THR 25 HG22 THR 25 4.057 3.087 -11.953 7 HG21 THR 25 HG23 THR 25 4.224 1.369 -12.320 No H/Q in entry = 7 In of MODEL 29 1 H SER 26 H SER 26 6.272 0.451 -12.662 2 HA SER 26 HA SER 26 9.144 0.283 -12.480 3 HB2 SER 26 HB2 SER 26 7.826 -1.017 -14.152 4 HB3 SER 26 HB3 SER 26 7.408 0.498 -14.952 5 HG SER 26 HG SER 26 9.182 0.063 -16.021 No H/Q in entry = 5 In of MODEL 29 1 H VAL 27 H VAL 27 8.644 2.595 -11.349 2 HA VAL 27 HA VAL 27 10.172 4.486 -12.598 3 HB VAL 27 HB VAL 27 8.476 4.666 -14.355 4 HG11 VAL 27 HG11 VAL 27 6.613 5.276 -12.069 5 HG13 VAL 27 HG12 VAL 27 6.496 3.964 -13.241 6 HG12 VAL 27 HG13 VAL 27 6.236 5.630 -13.755 7 HG22 VAL 27 HG21 VAL 27 8.302 7.012 -14.412 8 HG21 VAL 27 HG22 VAL 27 9.756 6.679 -13.471 9 HG23 VAL 27 HG23 VAL 27 8.261 7.133 -12.653 No H/Q in entry = 9 In of MODEL 29 1 H SER 28 H SER 28 7.376 3.862 -10.592 2 HA SER 28 HA SER 28 8.427 5.745 -8.606 3 HB2 SER 28 HB2 SER 28 6.365 6.549 -10.056 4 HB3 SER 28 HB3 SER 28 5.463 5.528 -8.936 5 HG SER 28 HG SER 28 6.428 7.984 -8.540 No H/Q in entry = 5 In of MODEL 29 1 H SER 29 H SER 29 9.081 4.320 -7.091 2 HA SER 29 HA SER 29 7.291 2.124 -6.335 3 HB2 SER 29 HB2 SER 29 9.316 1.382 -4.969 4 HB3 SER 29 HB3 SER 29 9.505 1.339 -6.721 5 HG SER 29 HG SER 29 10.797 3.084 -6.642 No H/Q in entry = 5 In of MODEL 29 1 H HIS 30 H HIS 30 6.013 2.347 -4.628 2 HA HIS 30 HA HIS 30 6.774 4.295 -2.552 3 HB2 HIS 30 HB2 HIS 30 3.961 3.491 -3.305 4 HB3 HIS 30 HB3 HIS 30 4.440 4.777 -2.202 5 HD1 HIS 30 HD1 HIS 30 3.631 6.823 -3.379 6 HD2 HIS 30 HD2 HIS 30 5.749 4.293 -5.903 7 HE1 HIS 30 HE1 HIS 30 3.874 8.077 -5.547 8 HE2 HIS 30 HE2 HIS 30 5.251 6.572 -7.013 No H/Q in entry = 8 In of MODEL 29 1 H TYR 31 H TYR 31 5.055 3.755 -0.585 2 HA TYR 31 HA TYR 31 5.249 0.890 0.002 3 HB2 TYR 31 HB2 TYR 31 6.518 3.133 1.516 4 HB3 TYR 31 HB3 TYR 31 5.896 1.754 2.416 5 HD1 TYR 31 HD1 TYR 31 8.318 2.789 -0.176 6 HD2 TYR 31 HD2 TYR 31 7.054 -0.319 2.439 7 HE1 TYR 31 HE1 TYR 31 10.391 1.556 -0.651 8 HE2 TYR 31 HE2 TYR 31 9.123 -1.562 1.973 9 HH TYR 31 HH TYR 31 10.826 -1.619 -0.029 No H/Q in entry = 9 In of MODEL 29 1 H CYS 32 H CYS 32 4.005 0.336 2.026 2 HA CYS 32 HA CYS 32 1.498 1.850 2.018 3 HB2 CYS 32 HB2 CYS 32 1.909 -0.829 1.786 4 HB3 CYS 32 HB3 CYS 32 1.633 -0.690 3.519 No H/Q in entry = 4 In of MODEL 29 1 H THR 33 H THR 33 0.492 2.501 3.950 2 HA THR 33 HA THR 33 2.355 2.787 6.208 3 HB THR 33 HB THR 33 1.236 4.801 6.798 4 HG1 THR 33 HG1 THR 33 -0.723 4.057 4.891 5 HG23 THR 33 HG21 THR 33 2.088 6.047 5.183 6 HG22 THR 33 HG22 THR 33 0.914 5.448 4.012 7 HG21 THR 33 HG23 THR 33 2.408 4.556 4.298 No H/Q in entry = 7 In of MODEL 29 1 H GLY 34 H GLY 34 0.442 0.526 5.555 2 HA3 GLY 34 HA2 GLY 34 -1.089 -0.810 6.640 3 HA2 GLY 34 HA3 GLY 34 -0.246 -0.275 8.085 No H/Q in entry = 3 In of MODEL 29 1 H ARG 35 H ARG 35 -2.017 1.920 6.014 2 HA ARG 35 HA ARG 35 -4.015 2.226 8.155 3 HB2 ARG 35 HB2 ARG 35 -2.335 4.141 7.546 4 HB3 ARG 35 HB3 ARG 35 -3.421 4.401 6.188 5 HG2 ARG 35 HG2 ARG 35 -4.012 5.877 7.989 6 HG3 ARG 35 HG3 ARG 35 -5.289 4.679 7.770 7 HD2 ARG 35 HD2 ARG 35 -4.883 3.681 9.767 8 HD3 ARG 35 HD3 ARG 35 -3.151 4.006 9.699 9 HE ARG 35 HE ARG 35 -4.237 6.461 10.064 10 HH11 ARG 35 HH11 ARG 35 -4.566 3.418 11.743 11 HH12 ARG 35 HH12 ARG 35 -4.868 4.156 13.280 12 HH21 ARG 35 HH21 ARG 35 -4.634 7.433 12.086 13 HH22 ARG 35 HH22 ARG 35 -4.908 6.435 13.475 No H/Q in entry = 13 In of MODEL 29 1 H SER 36 H SER 36 -3.618 2.811 4.675 2 HA SER 36 HA SER 36 -6.374 1.842 4.286 3 HB2 SER 36 HB2 SER 36 -6.805 3.501 2.679 4 HB3 SER 36 HB3 SER 36 -5.930 4.368 3.941 5 HG SER 36 HG SER 36 -4.130 4.387 2.691 No H/Q in entry = 5 In of MODEL 29 1 H CYS 37 H CYS 37 -6.719 1.264 1.869 2 HA CYS 37 HA CYS 37 -4.570 -0.581 1.158 3 HB2 CYS 37 HB2 CYS 37 -7.492 -0.439 0.620 4 HB3 CYS 37 HB3 CYS 37 -6.484 -1.235 -0.582 No H/Q in entry = 4 In of MODEL 29 1 H GLU 38 H GLU 38 -4.939 2.485 0.551 2 HA GLU 38 HA GLU 38 -4.292 2.270 -2.316 3 HB2 GLU 38 HB2 GLU 38 -5.324 4.741 -0.928 4 HB3 GLU 38 HB3 GLU 38 -5.177 4.462 -2.658 5 HG2 GLU 38 HG2 GLU 38 -7.423 4.166 -2.343 6 HG3 GLU 38 HG3 GLU 38 -6.837 2.509 -2.204 No H/Q in entry = 6 In of MODEL 29 1 H CYS 39 H CYS 39 -2.135 2.280 -2.474 2 HA CYS 39 HA CYS 39 -0.287 3.271 -0.685 3 HB2 CYS 39 HB2 CYS 39 0.092 3.220 -3.685 4 HB3 CYS 39 HB3 CYS 39 1.347 3.125 -2.453 No H/Q in entry = 4 In of MODEL 29 1 HA PRO 40 HA PRO 40 -0.500 7.672 -1.105 2 HB2 PRO 40 HB2 PRO 40 1.920 8.363 -0.137 3 HB3 PRO 40 HB3 PRO 40 0.641 7.722 0.900 4 HG2 PRO 40 HG2 PRO 40 3.007 6.315 -0.277 5 HG3 PRO 40 HG3 PRO 40 2.340 6.203 1.362 6 HD2 PRO 40 HD2 PRO 40 1.848 4.354 -0.576 7 HD3 PRO 40 HD3 PRO 40 0.703 4.721 0.729 No H/Q in entry = 7 In of MODEL 29 1 H SER 41 H SER 41 0.970 9.542 -1.906 2 HA SER 41 HA SER 41 1.968 8.756 -4.543 3 HB2 SER 41 HB2 SER 41 0.203 10.633 -4.081 4 HB3 SER 41 HB3 SER 41 1.616 11.608 -3.680 5 HG SER 41 HG SER 41 1.714 11.908 -5.756 No H/Q in entry = 5 In of MODEL 29 1 H TYR 42 H TYR 42 3.518 8.388 -2.062 2 HA TYR 42 HA TYR 42 5.901 9.873 -2.903 3 HB2 TYR 42 HB2 TYR 42 6.525 10.330 -0.590 4 HB3 TYR 42 HB3 TYR 42 4.955 11.042 -0.945 5 HD1 TYR 42 HD1 TYR 42 6.512 8.009 0.564 6 HD2 TYR 42 HD2 TYR 42 3.151 10.616 0.462 7 HE1 TYR 42 HE1 TYR 42 5.553 6.839 2.502 8 HE2 TYR 42 HE2 TYR 42 2.183 9.453 2.401 9 HH TYR 42 HH TYR 42 3.940 7.324 4.334 No H/Q in entry = 9 In of MODEL 29 1 HA PRO 43 HA PRO 43 7.855 5.926 -2.815 2 HB2 PRO 43 HB2 PRO 43 10.395 6.692 -2.061 3 HB3 PRO 43 HB3 PRO 43 9.765 6.779 -3.708 4 HG2 PRO 43 HG2 PRO 43 9.999 8.933 -1.652 5 HG3 PRO 43 HG3 PRO 43 10.284 9.012 -3.400 6 HD2 PRO 43 HD2 PRO 43 8.029 9.962 -2.283 7 HD3 PRO 43 HD3 PRO 43 8.030 9.198 -3.886 No H/Q in entry = 7 In of MODEL 29 1 H GLY 44 H GLY 44 9.689 7.580 -0.287 2 HA3 GLY 44 HA2 GLY 44 8.806 7.132 2.074 3 HA2 GLY 44 HA3 GLY 44 8.861 5.449 1.571 No H/Q in entry = 3 In of MODEL 29 1 H ASN 45 H ASN 45 11.169 8.075 0.961 2 HA ASN 45 HA ASN 45 13.277 6.378 2.080 3 HB2 ASN 45 HB2 ASN 45 14.831 7.938 0.937 4 HB3 ASN 45 HB3 ASN 45 13.687 7.188 -0.172 5 HD21 ASN 45 HD21 ASN 45 14.846 9.307 -1.137 6 HD22 ASN 45 HD22 ASN 45 13.817 10.695 -1.113 No H/Q in entry = 6 In of MODEL 29 1 H GLY 46 H GLY 46 11.402 7.818 3.784 2 HA3 GLY 46 HA2 GLY 46 12.565 8.521 5.969 3 HA2 GLY 46 HA3 GLY 46 13.157 9.854 4.989 No H/Q in entry = 3 In of MODEL 30 1 H1 ALA 1 H3 ALA 1 -20.723 -7.154 7.937 2 H2 ALA 1 H2 ALA 1 -19.913 -7.325 9.440 3 H3 ALA 1 H1 ALA 1 -21.010 -6.028 9.196 4 HA ALA 1 HA ALA 1 -19.618 -4.892 7.858 5 HB1 ALA 1 HB1 ALA 1 -18.808 -4.964 10.173 6 HB3 ALA 1 HB2 ALA 1 -17.488 -4.783 9.019 7 HB2 ALA 1 HB3 ALA 1 -17.794 -6.349 9.768 No H/Q in entry = 7 In of MODEL 30 1 H MET 2 H MET 2 -19.632 -5.689 5.755 2 HA MET 2 HA MET 2 -17.591 -7.697 5.093 3 HB2 MET 2 HB2 MET 2 -20.149 -6.844 3.805 4 HB3 MET 2 HB3 MET 2 -18.873 -7.504 2.791 5 HG2 MET 2 HG2 MET 2 -18.988 -9.590 3.774 6 HG3 MET 2 HG3 MET 2 -19.747 -8.970 5.239 7 HE1 MET 2 HE1 MET 2 -21.469 -10.023 5.767 8 HE3 MET 2 HE2 MET 2 -21.986 -11.289 4.653 9 HE2 MET 2 HE3 MET 2 -23.061 -9.939 5.013 No H/Q in entry = 9 In of MODEL 30 1 H ASP 3 H ASP 3 -15.871 -6.147 5.295 2 HA ASP 3 HA ASP 3 -15.593 -4.503 2.878 3 HB2 ASP 3 HB2 ASP 3 -14.517 -2.722 4.189 4 HB3 ASP 3 HB3 ASP 3 -16.177 -2.990 4.714 No H/Q in entry = 4 In of MODEL 30 1 H CYS 4 H CYS 4 -13.869 -5.131 1.776 2 HA CYS 4 HA CYS 4 -11.682 -6.471 3.209 3 HB2 CYS 4 HB2 CYS 4 -12.953 -6.858 0.597 4 HB3 CYS 4 HB3 CYS 4 -11.195 -6.854 0.521 No H/Q in entry = 4 In of MODEL 30 1 H THR 5 H THR 5 -12.454 -3.771 1.136 2 HA THR 5 HA THR 5 -11.274 -1.914 0.548 3 HB THR 5 HB THR 5 -8.884 -2.474 2.167 4 HG1 THR 5 HG1 THR 5 -11.457 -2.430 3.346 5 HG23 THR 5 HG21 THR 5 -8.921 -0.281 2.583 6 HG22 THR 5 HG22 THR 5 -10.657 -0.264 2.898 7 HG21 THR 5 HG23 THR 5 -10.061 -0.224 1.238 No H/Q in entry = 7 In of MODEL 30 1 H THR 6 H THR 6 -10.549 -1.990 -1.473 2 HA THR 6 HA THR 6 -8.270 -3.750 -2.085 3 HB THR 6 HB THR 6 -9.108 -3.391 -4.503 4 HG1 THR 6 HG1 THR 6 -11.068 -2.585 -4.762 5 HG22 THR 6 HG21 THR 6 -11.186 -4.873 -3.009 6 HG21 THR 6 HG22 THR 6 -9.517 -5.423 -2.861 7 HG23 THR 6 HG23 THR 6 -10.277 -5.327 -4.450 No H/Q in entry = 7 In of MODEL 30 1 H GLY 7 H GLY 7 -6.561 -2.977 -3.350 2 HA3 GLY 7 HA2 GLY 7 -6.212 -0.669 -4.700 3 HA2 GLY 7 HA3 GLY 7 -6.059 -0.144 -3.030 No H/Q in entry = 3 In of MODEL 30 1 HA PRO 8 HA PRO 8 -1.878 -1.519 -4.568 2 HB2 PRO 8 HB2 PRO 8 -0.523 0.663 -3.695 3 HB3 PRO 8 HB3 PRO 8 -1.319 0.596 -5.271 4 HG2 PRO 8 HG2 PRO 8 -2.280 1.832 -2.718 5 HG3 PRO 8 HG3 PRO 8 -2.352 2.475 -4.369 6 HD2 PRO 8 HD2 PRO 8 -4.481 1.318 -3.164 7 HD3 PRO 8 HD3 PRO 8 -4.201 1.212 -4.914 No H/Q in entry = 7 In of MODEL 30 1 H CYS 9 H CYS 9 -2.540 0.254 -1.532 2 HA CYS 9 HA CYS 9 -0.468 -0.887 -0.029 3 HB2 CYS 9 HB2 CYS 9 -2.684 0.853 0.445 4 HB3 CYS 9 HB3 CYS 9 -2.659 -0.370 1.709 No H/Q in entry = 4 In of MODEL 30 1 H CYS 10 H CYS 10 -3.923 -1.627 0.410 2 HA CYS 10 HA CYS 10 -3.565 -3.976 1.844 3 HB2 CYS 10 HB2 CYS 10 -5.912 -4.549 0.927 4 HB3 CYS 10 HB3 CYS 10 -5.731 -3.097 1.905 No H/Q in entry = 4 In of MODEL 30 1 H ARG 11 H ARG 11 -2.923 -5.962 1.338 2 HA ARG 11 HA ARG 11 -1.891 -6.639 -1.159 3 HB2 ARG 11 HB2 ARG 11 -1.698 -8.908 -0.303 4 HB3 ARG 11 HB3 ARG 11 -1.232 -7.747 0.933 5 HG2 ARG 11 HG2 ARG 11 -3.151 -8.123 2.188 6 HG3 ARG 11 HG3 ARG 11 -4.018 -8.833 0.825 7 HD2 ARG 11 HD2 ARG 11 -1.949 -10.547 1.017 8 HD3 ARG 11 HD3 ARG 11 -2.098 -10.055 2.704 9 HE ARG 11 HE ARG 11 -4.041 -11.252 2.839 10 HH11 ARG 11 HH11 ARG 11 -3.270 -10.751 -0.528 11 HH12 ARG 11 HH12 ARG 11 -4.531 -11.790 -1.100 12 HH21 ARG 11 HH21 ARG 11 -5.699 -12.620 2.088 13 HH22 ARG 11 HH22 ARG 11 -5.911 -12.852 0.385 No H/Q in entry = 13 In of MODEL 30 1 H GLN 12 H GLN 12 -5.087 -6.929 0.115 2 HA GLN 12 HA GLN 12 -6.389 -7.186 -2.300 3 HB2 GLN 12 HB2 GLN 12 -5.336 -9.354 -2.594 4 HB3 GLN 12 HB3 GLN 12 -5.861 -9.867 -0.998 5 HG2 GLN 12 HG2 GLN 12 -7.968 -10.315 -1.683 6 HG3 GLN 12 HG3 GLN 12 -7.973 -9.023 -2.882 7 HE21 GLN 12 HE21 GLN 12 -9.069 -11.224 -3.729 8 HE22 GLN 12 HE22 GLN 12 -8.036 -12.121 -4.784 No H/Q in entry = 8 In of MODEL 30 1 H CYS 13 H CYS 13 -6.255 -7.932 1.096 2 HA CYS 13 HA CYS 13 -8.906 -6.846 1.466 3 HB2 CYS 13 HB2 CYS 13 -9.326 -9.252 0.978 4 HB3 CYS 13 HB3 CYS 13 -8.338 -9.675 2.372 No H/Q in entry = 4 In of MODEL 30 1 H LYS 14 H LYS 14 -6.026 -6.403 2.282 2 HA LYS 14 HA LYS 14 -6.575 -5.591 4.952 3 HB2 LYS 14 HB2 LYS 14 -6.114 -8.050 5.238 4 HB3 LYS 14 HB3 LYS 14 -4.485 -7.750 4.650 5 HG2 LYS 14 HG2 LYS 14 -3.911 -6.490 6.533 6 HG3 LYS 14 HG3 LYS 14 -5.597 -6.271 7.008 7 HD2 LYS 14 HD2 LYS 14 -5.410 -8.971 7.042 8 HD3 LYS 14 HD3 LYS 14 -3.765 -8.523 7.499 9 HE2 LYS 14 HE2 LYS 14 -6.288 -7.550 8.836 10 HE3 LYS 14 HE3 LYS 14 -5.223 -8.811 9.454 11 HZ2 LYS 14 HZ1 LYS 14 -4.830 -6.620 10.470 12 HZ1 LYS 14 HZ2 LYS 14 -4.389 -6.005 8.957 13 HZ3 LYS 14 HZ3 LYS 14 -3.460 -7.221 9.678 No H/Q in entry = 13 In of MODEL 30 1 H LEU 15 H LEU 15 -5.618 -3.679 5.017 2 HA LEU 15 HA LEU 15 -3.824 -2.614 3.262 3 HB2 LEU 15 HB2 LEU 15 -3.086 -1.183 5.329 4 HB3 LEU 15 HB3 LEU 15 -4.701 -1.029 4.665 5 HG LEU 15 HG LEU 15 -4.469 -3.045 6.788 6 HD13 LEU 15 HD11 LEU 15 -2.920 -1.516 7.756 7 HD12 LEU 15 HD12 LEU 15 -4.467 -1.300 8.576 8 HD11 LEU 15 HD13 LEU 15 -3.944 -0.137 7.358 9 HD23 LEU 15 HD21 LEU 15 -6.420 -1.331 7.517 10 HD22 LEU 15 HD22 LEU 15 -6.653 -2.664 6.387 11 HD21 LEU 15 HD23 LEU 15 -6.367 -1.033 5.780 No H/Q in entry = 11 In of MODEL 30 1 H LYS 16 H LYS 16 -1.842 -3.201 2.680 2 HA LYS 16 HA LYS 16 -0.284 -5.150 3.735 3 HB2 LYS 16 HB2 LYS 16 0.234 -2.809 2.024 4 HB3 LYS 16 HB3 LYS 16 1.657 -3.459 2.825 5 HG2 LYS 16 HG2 LYS 16 1.400 -5.564 1.800 6 HG3 LYS 16 HG3 LYS 16 -0.235 -5.183 1.257 7 HD2 LYS 16 HD2 LYS 16 1.108 -3.190 0.063 8 HD3 LYS 16 HD3 LYS 16 2.378 -4.415 0.108 9 HE2 LYS 16 HE2 LYS 16 0.322 -5.912 -0.762 10 HE3 LYS 16 HE3 LYS 16 -0.147 -4.346 -1.423 11 HZ1 LYS 16 HZ1 LYS 16 2.628 -5.125 -1.812 12 HZ3 LYS 16 HZ2 LYS 16 1.563 -4.346 -2.870 13 HZ2 LYS 16 HZ3 LYS 16 1.480 -6.023 -2.672 No H/Q in entry = 13 In of MODEL 30 1 HA PRO 17 HA PRO 17 1.424 -3.876 7.590 2 HB2 PRO 17 HB2 PRO 17 3.971 -4.877 7.407 3 HB3 PRO 17 HB3 PRO 17 2.547 -5.858 7.769 4 HG2 PRO 17 HG2 PRO 17 3.969 -5.470 5.166 5 HG3 PRO 17 HG3 PRO 17 3.308 -6.957 5.871 6 HD2 PRO 17 HD2 PRO 17 2.016 -5.610 3.934 7 HD3 PRO 17 HD3 PRO 17 1.141 -6.443 5.237 No H/Q in entry = 7 In of MODEL 30 1 H ALA 18 H ALA 18 2.121 -1.949 8.246 2 HA ALA 18 HA ALA 18 3.168 0.025 6.643 3 HB3 ALA 18 HB1 ALA 18 2.190 0.144 9.033 4 HB2 ALA 18 HB2 ALA 18 3.417 1.316 8.553 5 HB1 ALA 18 HB3 ALA 18 3.862 -0.068 9.552 No H/Q in entry = 5 In of MODEL 30 1 H GLY 19 H GLY 19 5.001 0.004 5.519 2 HA3 GLY 19 HA2 GLY 19 7.417 0.344 5.683 3 HA2 GLY 19 HA3 GLY 19 7.447 -0.944 6.878 No H/Q in entry = 3 In of MODEL 30 1 H THR 20 H THR 20 5.465 -1.234 4.042 2 HA THR 20 HA THR 20 7.459 -2.965 2.762 3 HB THR 20 HB THR 20 4.575 -3.712 3.293 4 HG1 THR 20 HG1 THR 20 5.819 -4.082 5.095 5 HG23 THR 20 HG21 THR 20 4.685 -5.377 1.834 6 HG22 THR 20 HG22 THR 20 6.319 -5.818 2.332 7 HG21 THR 20 HG23 THR 20 6.074 -4.538 1.144 No H/Q in entry = 7 In of MODEL 30 1 H THR 21 H THR 21 7.510 -2.835 0.574 2 HA THR 21 HA THR 21 6.346 -0.669 -0.740 3 HB THR 21 HB THR 21 6.898 -2.735 -2.644 4 HG1 THR 21 HG1 THR 21 8.954 -2.415 -0.724 5 HG23 THR 21 HG21 THR 21 7.792 -0.949 -3.582 6 HG22 THR 21 HG22 THR 21 9.129 -1.065 -2.438 7 HG21 THR 21 HG23 THR 21 7.728 -0.062 -2.059 No H/Q in entry = 7 In of MODEL 30 1 H CYS 22 H CYS 22 4.392 -0.313 -1.544 2 HA CYS 22 HA CYS 22 2.558 -2.598 -1.802 3 HB2 CYS 22 HB2 CYS 22 0.741 -0.997 -1.497 4 HB3 CYS 22 HB3 CYS 22 1.878 -0.904 -0.157 No H/Q in entry = 4 In of MODEL 30 1 H TRP 23 H TRP 23 3.936 0.142 -3.465 2 HA TRP 23 HA TRP 23 2.290 -0.451 -5.816 3 HB2 TRP 23 HB2 TRP 23 2.881 1.962 -4.664 4 HB3 TRP 23 HB3 TRP 23 4.062 1.883 -5.967 5 HD1 TRP 23 HD1 TRP 23 1.509 0.066 -7.538 6 HE1 TRP 23 HE1 TRP 23 -0.122 1.536 -8.880 7 HE3 TRP 23 HE3 TRP 23 2.633 4.606 -5.481 8 HZ2 TRP 23 HZ2 TRP 23 -0.834 4.256 -9.042 9 HZ3 TRP 23 HZ3 TRP 23 1.433 6.596 -6.291 10 HH2 TRP 23 HH2 TRP 23 -0.261 6.420 -8.039 No H/Q in entry = 10 In of MODEL 30 1 H LYS 24 H LYS 24 5.581 0.820 -5.467 2 HA LYS 24 HA LYS 24 7.519 0.327 -6.556 3 HB2 LYS 24 HB2 LYS 24 7.225 -1.796 -5.301 4 HB3 LYS 24 HB3 LYS 24 6.360 -2.462 -6.679 5 HG2 LYS 24 HG2 LYS 24 8.246 -2.754 -7.904 6 HG3 LYS 24 HG3 LYS 24 9.063 -1.366 -7.181 7 HD2 LYS 24 HD2 LYS 24 8.865 -2.980 -5.029 8 HD3 LYS 24 HD3 LYS 24 8.977 -4.185 -6.314 9 HE2 LYS 24 HE2 LYS 24 11.196 -3.888 -5.970 10 HE3 LYS 24 HE3 LYS 24 10.943 -2.553 -7.093 11 HZ3 LYS 24 HZ1 LYS 24 12.110 -1.616 -5.334 12 HZ2 LYS 24 HZ2 LYS 24 11.233 -2.455 -4.156 13 HZ1 LYS 24 HZ3 LYS 24 10.508 -1.183 -5.003 No H/Q in entry = 13 In of MODEL 30 1 H THR 25 H THR 25 5.191 1.198 -8.096 2 HA THR 25 HA THR 25 4.805 -0.158 -10.478 3 HB THR 25 HB THR 25 3.527 1.853 -9.692 4 HG1 THR 25 HG1 THR 25 4.459 2.351 -12.298 5 HG23 THR 25 HG21 THR 25 4.408 3.865 -9.481 6 HG22 THR 25 HG22 THR 25 5.121 3.793 -11.093 7 HG21 THR 25 HG23 THR 25 5.988 3.121 -9.714 No H/Q in entry = 7 In of MODEL 30 1 H SER 26 H SER 26 5.521 0.778 -12.685 2 HA SER 26 HA SER 26 8.237 0.222 -13.015 3 HB2 SER 26 HB2 SER 26 7.722 1.478 -15.317 4 HB3 SER 26 HB3 SER 26 7.111 -0.139 -14.970 5 HG SER 26 HG SER 26 5.669 2.236 -14.411 No H/Q in entry = 5 In of MODEL 30 1 H VAL 27 H VAL 27 6.737 3.176 -12.084 2 HA VAL 27 HA VAL 27 9.327 4.475 -12.040 3 HB VAL 27 HB VAL 27 7.059 5.814 -13.516 4 HG12 VAL 27 HG11 VAL 27 9.254 7.160 -14.233 5 HG11 VAL 27 HG12 VAL 27 9.758 6.635 -12.626 6 HG13 VAL 27 HG13 VAL 27 8.286 7.588 -12.822 7 HG22 VAL 27 HG21 VAL 27 7.834 3.989 -14.874 8 HG21 VAL 27 HG22 VAL 27 9.516 4.437 -14.592 9 HG23 VAL 27 HG23 VAL 27 8.469 5.494 -15.538 No H/Q in entry = 9 In of MODEL 30 1 H SER 28 H SER 28 7.874 3.676 -9.888 2 HA SER 28 HA SER 28 7.770 5.873 -8.244 3 HB2 SER 28 HB2 SER 28 5.422 5.729 -9.919 4 HB3 SER 28 HB3 SER 28 4.970 5.547 -8.224 5 HG SER 28 HG SER 28 6.293 7.691 -9.488 No H/Q in entry = 5 In of MODEL 30 1 H SER 29 H SER 29 8.654 4.362 -6.842 2 HA SER 29 HA SER 29 6.949 2.133 -6.004 3 HB2 SER 29 HB2 SER 29 9.763 2.639 -5.047 4 HB3 SER 29 HB3 SER 29 8.877 1.114 -5.097 5 HG SER 29 HG SER 29 9.875 2.599 -7.299 No H/Q in entry = 5 In of MODEL 30 1 H HIS 30 H HIS 30 5.635 2.467 -4.350 2 HA HIS 30 HA HIS 30 6.510 4.280 -2.197 3 HB2 HIS 30 HB2 HIS 30 3.649 3.730 -3.002 4 HB3 HIS 30 HB3 HIS 30 4.218 4.931 -1.847 5 HD1 HIS 30 HD1 HIS 30 3.702 7.115 -2.905 6 HD2 HIS 30 HD2 HIS 30 5.407 4.446 -5.591 7 HE1 HIS 30 HE1 HIS 30 4.042 8.422 -5.026 8 HE2 HIS 30 HE2 HIS 30 5.158 6.811 -6.609 No H/Q in entry = 8 In of MODEL 30 1 H TYR 31 H TYR 31 6.049 3.695 -0.067 2 HA TYR 31 HA TYR 31 5.575 0.825 0.300 3 HB2 TYR 31 HB2 TYR 31 7.013 2.918 1.892 4 HB3 TYR 31 HB3 TYR 31 6.421 1.468 2.697 5 HD1 TYR 31 HD1 TYR 31 8.461 2.509 -0.251 6 HD2 TYR 31 HD2 TYR 31 7.769 -0.415 2.759 7 HE1 TYR 31 HE1 TYR 31 10.470 1.293 -0.979 8 HE2 TYR 31 HE2 TYR 31 9.776 -1.639 2.042 9 HH TYR 31 HH TYR 31 12.107 -0.698 0.650 No H/Q in entry = 9 In of MODEL 30 1 H CYS 32 H CYS 32 4.193 0.084 2.002 2 HA CYS 32 HA CYS 32 1.840 1.744 2.299 3 HB2 CYS 32 HB2 CYS 32 1.858 -0.777 1.785 4 HB3 CYS 32 HB3 CYS 32 2.231 -0.996 3.490 No H/Q in entry = 4 In of MODEL 30 1 H THR 33 H THR 33 0.945 2.396 4.257 2 HA THR 33 HA THR 33 2.855 2.491 6.491 3 HB THR 33 HB THR 33 1.856 4.528 7.182 4 HG1 THR 33 HG1 THR 33 -0.296 4.131 6.960 5 HG23 THR 33 HG21 THR 33 2.656 5.829 5.578 6 HG22 THR 33 HG22 THR 33 1.452 5.268 4.417 7 HG21 THR 33 HG23 THR 33 2.942 4.354 4.654 No H/Q in entry = 7 In of MODEL 30 1 H GLY 34 H GLY 34 0.773 0.391 5.704 2 HA3 GLY 34 HA2 GLY 34 -0.839 -0.907 6.721 3 HA2 GLY 34 HA3 GLY 34 0.105 -0.592 8.169 No H/Q in entry = 3 In of MODEL 30 1 H ARG 35 H ARG 35 -1.957 1.520 6.172 2 HA ARG 35 HA ARG 35 -3.668 1.930 8.525 3 HB2 ARG 35 HB2 ARG 35 -1.943 3.791 8.063 4 HB3 ARG 35 HB3 ARG 35 -2.957 4.194 6.685 5 HG2 ARG 35 HG2 ARG 35 -3.927 5.573 8.173 6 HG3 ARG 35 HG3 ARG 35 -4.828 4.117 8.602 7 HD2 ARG 35 HD2 ARG 35 -2.635 3.814 10.149 8 HD3 ARG 35 HD3 ARG 35 -2.746 5.572 10.095 9 HE ARG 35 HE ARG 35 -4.507 3.767 11.463 10 HH11 ARG 35 HH11 ARG 35 -4.248 6.916 9.981 11 HH12 ARG 35 HH12 ARG 35 -5.538 7.599 10.913 12 HH21 ARG 35 HH21 ARG 35 -6.204 4.664 12.690 13 HH22 ARG 35 HH22 ARG 35 -6.648 6.321 12.452 No H/Q in entry = 13 In of MODEL 30 1 H SER 36 H SER 36 -3.355 2.282 5.018 2 HA SER 36 HA SER 36 -6.051 1.347 4.643 3 HB2 SER 36 HB2 SER 36 -6.497 3.708 5.104 4 HB3 SER 36 HB3 SER 36 -5.351 4.184 3.851 5 HG SER 36 HG SER 36 -6.938 4.008 2.503 No H/Q in entry = 5 In of MODEL 30 1 H CYS 37 H CYS 37 -6.633 1.533 2.205 2 HA CYS 37 HA CYS 37 -4.555 0.203 0.772 3 HB2 CYS 37 HB2 CYS 37 -7.278 1.182 -0.099 4 HB3 CYS 37 HB3 CYS 37 -6.205 0.223 -1.112 No H/Q in entry = 4 In of MODEL 30 1 H GLU 38 H GLU 38 -5.543 3.486 1.067 2 HA GLU 38 HA GLU 38 -4.521 4.400 -1.440 3 HB2 GLU 38 HB2 GLU 38 -6.235 5.647 -0.190 4 HB3 GLU 38 HB3 GLU 38 -5.079 5.938 1.103 5 HG2 GLU 38 HG2 GLU 38 -3.898 7.481 -0.108 6 HG3 GLU 38 HG3 GLU 38 -4.395 6.806 -1.659 No H/Q in entry = 6 In of MODEL 30 1 H CYS 39 H CYS 39 -2.416 3.960 -1.830 2 HA CYS 39 HA CYS 39 -0.403 4.156 0.207 3 HB2 CYS 39 HB2 CYS 39 -0.295 3.657 -2.767 4 HB3 CYS 39 HB3 CYS 39 1.160 3.795 -1.784 No H/Q in entry = 4 In of MODEL 30 1 HA PRO 40 HA PRO 40 0.739 8.405 0.074 2 HB2 PRO 40 HB2 PRO 40 3.532 7.407 -0.250 3 HB3 PRO 40 HB3 PRO 40 2.878 8.562 0.917 4 HG2 PRO 40 HG2 PRO 40 3.446 6.070 1.655 5 HG3 PRO 40 HG3 PRO 40 2.006 6.897 2.277 6 HD2 PRO 40 HD2 PRO 40 2.223 4.764 0.204 7 HD3 PRO 40 HD3 PRO 40 0.949 5.046 1.407 No H/Q in entry = 7 In of MODEL 30 1 H SER 41 H SER 41 1.844 10.013 -1.279 2 HA SER 41 HA SER 41 1.965 9.124 -4.081 3 HB2 SER 41 HB2 SER 41 1.642 11.991 -3.226 4 HB3 SER 41 HB3 SER 41 1.175 11.232 -4.748 5 HG SER 41 HG SER 41 -0.552 11.704 -3.165 No H/Q in entry = 5 In of MODEL 30 1 H TYR 42 H TYR 42 4.176 8.923 -2.203 2 HA TYR 42 HA TYR 42 6.151 10.359 -3.780 3 HB2 TYR 42 HB2 TYR 42 7.298 11.290 -1.841 4 HB3 TYR 42 HB3 TYR 42 5.645 11.892 -1.912 5 HD1 TYR 42 HD1 TYR 42 7.976 9.707 -0.105 6 HD2 TYR 42 HD2 TYR 42 4.026 11.284 -0.224 7 HE1 TYR 42 HE1 TYR 42 7.608 8.943 2.204 8 HE2 TYR 42 HE2 TYR 42 3.648 10.526 2.084 9 HH TYR 42 HH TYR 42 4.539 8.834 3.637 No H/Q in entry = 9 In of MODEL 30 1 HA PRO 43 HA PRO 43 8.348 6.567 -3.264 2 HB2 PRO 43 HB2 PRO 43 10.899 7.397 -3.659 3 HB3 PRO 43 HB3 PRO 43 9.720 7.271 -4.970 4 HG2 PRO 43 HG2 PRO 43 10.595 9.689 -3.435 5 HG3 PRO 43 HG3 PRO 43 10.327 9.507 -5.178 6 HD2 PRO 43 HD2 PRO 43 8.506 10.654 -3.534 7 HD3 PRO 43 HD3 PRO 43 8.041 9.730 -4.977 No H/Q in entry = 7 In of MODEL 30 1 H GLY 44 H GLY 44 7.982 6.126 -1.063 2 HA3 GLY 44 HA2 GLY 44 9.285 7.391 1.082 3 HA2 GLY 44 HA3 GLY 44 8.568 5.788 1.130 No H/Q in entry = 3 In of MODEL 30 1 H ASN 45 H ASN 45 11.492 7.615 0.555 2 HA ASN 45 HA ASN 45 13.169 5.616 1.583 3 HB2 ASN 45 HB2 ASN 45 14.410 5.106 -0.579 4 HB3 ASN 45 HB3 ASN 45 12.839 4.334 -0.386 5 HD21 ASN 45 HD21 ASN 45 11.647 4.360 -2.134 6 HD22 ASN 45 HD22 ASN 45 11.659 5.571 -3.366 No H/Q in entry = 6 In of MODEL 30 1 H GLY 46 H GLY 46 12.910 8.343 -0.650 2 HA3 GLY 46 HA2 GLY 46 14.961 9.754 0.830 3 HA2 GLY 46 HA3 GLY 46 15.409 9.340 -0.818 No H/Q in entry = 3 In of MODEL 31 1 H1 ALA 1 H3 ALA 1 -16.766 2.115 9.015 2 H2 ALA 1 H2 ALA 1 -17.596 1.206 10.211 3 H3 ALA 1 H1 ALA 1 -15.893 1.403 10.307 4 HA ALA 1 HA ALA 1 -16.315 -0.740 9.540 5 HB2 ALA 1 HB1 ALA 1 -17.841 0.331 7.199 6 HB1 ALA 1 HB2 ALA 1 -18.657 -0.023 8.722 7 HB3 ALA 1 HB3 ALA 1 -17.809 -1.305 7.857 No H/Q in entry = 7 In of MODEL 31 1 H MET 2 H MET 2 -14.361 -1.239 8.822 2 HA MET 2 HA MET 2 -13.064 0.452 6.832 3 HB2 MET 2 HB2 MET 2 -12.046 -0.556 9.062 4 HB3 MET 2 HB3 MET 2 -11.726 -1.936 8.020 5 HG2 MET 2 HG2 MET 2 -10.913 0.785 7.124 6 HG3 MET 2 HG3 MET 2 -9.947 -0.055 8.336 7 HE3 MET 2 HE1 MET 2 -9.871 0.727 4.720 8 HE2 MET 2 HE2 MET 2 -8.397 -0.224 4.537 9 HE1 MET 2 HE3 MET 2 -8.573 0.874 5.905 No H/Q in entry = 9 In of MODEL 31 1 H ASP 3 H ASP 3 -13.222 -3.078 7.333 2 HA ASP 3 HA ASP 3 -13.400 -4.814 5.876 3 HB2 ASP 3 HB2 ASP 3 -15.458 -3.200 5.264 4 HB3 ASP 3 HB3 ASP 3 -14.593 -3.141 3.731 No H/Q in entry = 4 In of MODEL 31 1 H CYS 4 H CYS 4 -13.028 -5.319 3.344 2 HA CYS 4 HA CYS 4 -10.288 -4.790 2.894 3 HB2 CYS 4 HB2 CYS 4 -12.239 -5.789 0.820 4 HB3 CYS 4 HB3 CYS 4 -10.509 -6.102 0.917 No H/Q in entry = 4 In of MODEL 31 1 H THR 5 H THR 5 -9.406 -3.852 0.870 2 HA THR 5 HA THR 5 -11.018 -1.816 -0.421 3 HB THR 5 HB THR 5 -8.564 -1.103 1.195 4 HG1 THR 5 HG1 THR 5 -9.945 -0.059 2.514 5 HG23 THR 5 HG21 THR 5 -8.328 0.728 -0.011 6 HG22 THR 5 HG22 THR 5 -9.994 1.183 0.344 7 HG21 THR 5 HG23 THR 5 -9.632 0.204 -1.077 No H/Q in entry = 7 In of MODEL 31 1 H THR 6 H THR 6 -10.525 -3.377 -2.135 2 HA THR 6 HA THR 6 -8.116 -4.174 -3.101 3 HB THR 6 HB THR 6 -9.290 -3.709 -5.447 4 HG1 THR 6 HG1 THR 6 -11.134 -2.774 -5.188 5 HG22 THR 6 HG21 THR 6 -9.572 -5.892 -5.334 6 HG23 THR 6 HG22 THR 6 -10.973 -5.660 -4.289 7 HG21 THR 6 HG23 THR 6 -9.367 -5.839 -3.583 No H/Q in entry = 7 In of MODEL 31 1 H GLY 7 H GLY 7 -6.300 -3.148 -3.568 2 HA3 GLY 7 HA2 GLY 7 -6.272 -0.843 -5.283 3 HA2 GLY 7 HA3 GLY 7 -5.844 -0.456 -3.623 No H/Q in entry = 3 In of MODEL 31 1 HA PRO 8 HA PRO 8 -2.003 -1.765 -5.940 2 HB2 PRO 8 HB2 PRO 8 -0.473 0.337 -5.140 3 HB3 PRO 8 HB3 PRO 8 -1.487 0.375 -6.587 4 HG2 PRO 8 HG2 PRO 8 -2.031 1.480 -3.862 5 HG3 PRO 8 HG3 PRO 8 -2.347 2.207 -5.447 6 HD2 PRO 8 HD2 PRO 8 -4.284 1.014 -3.980 7 HD3 PRO 8 HD3 PRO 8 -4.285 0.997 -5.755 No H/Q in entry = 7 In of MODEL 31 1 H CYS 9 H CYS 9 -2.777 -0.896 -2.668 2 HA CYS 9 HA CYS 9 -0.330 -2.177 -1.676 3 HB2 CYS 9 HB2 CYS 9 -0.905 0.036 -0.734 4 HB3 CYS 9 HB3 CYS 9 -2.432 -0.620 -0.157 No H/Q in entry = 4 In of MODEL 31 1 H CYS 10 H CYS 10 -3.826 -2.455 -1.673 2 HA CYS 10 HA CYS 10 -4.123 -4.462 0.252 3 HB2 CYS 10 HB2 CYS 10 -5.764 -3.140 -1.655 4 HB3 CYS 10 HB3 CYS 10 -6.009 -4.869 -1.862 No H/Q in entry = 4 In of MODEL 31 1 H ARG 11 H ARG 11 -4.118 -6.695 0.156 2 HA ARG 11 HA ARG 11 -2.818 -7.834 -2.222 3 HB2 ARG 11 HB2 ARG 11 -2.489 -9.785 -0.404 4 HB3 ARG 11 HB3 ARG 11 -1.347 -8.467 -0.615 5 HG2 ARG 11 HG2 ARG 11 -2.050 -7.377 1.306 6 HG3 ARG 11 HG3 ARG 11 -3.601 -8.218 1.335 7 HD2 ARG 11 HD2 ARG 11 -0.884 -9.334 1.997 8 HD3 ARG 11 HD3 ARG 11 -2.256 -9.124 3.083 9 HE ARG 11 HE ARG 11 -3.204 -10.795 1.166 10 HH11 ARG 11 HH11 ARG 11 -0.410 -10.856 3.257 11 HH12 ARG 11 HH12 ARG 11 -0.349 -12.584 3.333 12 HH21 ARG 11 HH21 ARG 11 -3.125 -13.069 1.265 13 HH22 ARG 11 HH22 ARG 11 -1.889 -13.842 2.201 No H/Q in entry = 13 In of MODEL 31 1 H GLN 12 H GLN 12 -4.541 -9.594 0.307 2 HA GLN 12 HA GLN 12 -6.253 -10.746 -1.775 3 HB2 GLN 12 HB2 GLN 12 -5.273 -11.694 0.884 4 HB3 GLN 12 HB3 GLN 12 -6.797 -12.326 0.275 5 HG2 GLN 12 HG2 GLN 12 -4.522 -12.358 -1.603 6 HG3 GLN 12 HG3 GLN 12 -4.421 -13.449 -0.221 7 HE21 GLN 12 HE21 GLN 12 -5.070 -13.554 -3.285 8 HE22 GLN 12 HE22 GLN 12 -6.379 -14.679 -3.343 No H/Q in entry = 8 In of MODEL 31 1 H CYS 13 H CYS 13 -6.302 -8.954 1.215 2 HA CYS 13 HA CYS 13 -8.710 -7.684 0.794 3 HB2 CYS 13 HB2 CYS 13 -9.179 -10.370 1.480 4 HB3 CYS 13 HB3 CYS 13 -9.541 -9.443 2.932 No H/Q in entry = 4 In of MODEL 31 1 H LYS 14 H LYS 14 -6.114 -7.213 1.901 2 HA LYS 14 HA LYS 14 -6.845 -5.662 4.161 3 HB2 LYS 14 HB2 LYS 14 -6.711 -7.879 5.249 4 HB3 LYS 14 HB3 LYS 14 -5.051 -8.039 4.692 5 HG2 LYS 14 HG2 LYS 14 -4.293 -6.336 6.117 6 HG3 LYS 14 HG3 LYS 14 -5.931 -5.757 6.429 7 HD2 LYS 14 HD2 LYS 14 -6.428 -7.552 7.831 8 HD3 LYS 14 HD3 LYS 14 -5.112 -8.538 7.190 9 HE2 LYS 14 HE2 LYS 14 -3.551 -6.767 8.174 10 HE3 LYS 14 HE3 LYS 14 -4.961 -6.198 9.068 11 HZ1 LYS 14 HZ1 LYS 14 -4.262 -9.049 9.174 12 HZ3 LYS 14 HZ2 LYS 14 -5.037 -8.089 10.331 13 HZ2 LYS 14 HZ3 LYS 14 -3.367 -7.953 10.102 No H/Q in entry = 13 In of MODEL 31 1 H LEU 15 H LEU 15 -5.594 -3.921 4.097 2 HA LEU 15 HA LEU 15 -3.674 -3.380 2.261 3 HB2 LEU 15 HB2 LEU 15 -2.742 -1.727 4.052 4 HB3 LEU 15 HB3 LEU 15 -4.327 -1.489 3.355 5 HG LEU 15 HG LEU 15 -4.012 -1.163 5.891 6 HD13 LEU 15 HD11 LEU 15 -6.226 -1.199 5.972 7 HD12 LEU 15 HD12 LEU 15 -6.291 -2.937 5.681 8 HD11 LEU 15 HD13 LEU 15 -6.181 -1.819 4.321 9 HD21 LEU 15 HD21 LEU 15 -4.185 -4.170 5.786 10 HD23 LEU 15 HD22 LEU 15 -4.373 -3.185 7.234 11 HD22 LEU 15 HD23 LEU 15 -2.830 -3.213 6.382 No H/Q in entry = 11 In of MODEL 31 1 H LYS 16 H LYS 16 -1.639 -3.907 1.861 2 HA LYS 16 HA LYS 16 -0.325 -5.976 3.113 3 HB2 LYS 16 HB2 LYS 16 0.508 -3.791 1.279 4 HB3 LYS 16 HB3 LYS 16 1.789 -4.669 2.103 5 HG2 LYS 16 HG2 LYS 16 1.252 -6.677 1.069 6 HG3 LYS 16 HG3 LYS 16 -0.373 -6.134 0.644 7 HD2 LYS 16 HD2 LYS 16 0.920 -4.348 -0.768 8 HD3 LYS 16 HD3 LYS 16 2.242 -5.512 -0.657 9 HE2 LYS 16 HE2 LYS 16 -0.473 -6.439 -1.481 10 HE3 LYS 16 HE3 LYS 16 0.552 -5.610 -2.651 11 HZ2 LYS 16 HZ1 LYS 16 0.758 -8.070 -2.659 12 HZ1 LYS 16 HZ2 LYS 16 1.416 -7.989 -1.103 13 HZ3 LYS 16 HZ3 LYS 16 2.223 -7.263 -2.400 No H/Q in entry = 13 In of MODEL 31 1 HA PRO 17 HA PRO 17 1.583 -4.592 6.828 2 HB2 PRO 17 HB2 PRO 17 4.232 -5.284 6.472 3 HB3 PRO 17 HB3 PRO 17 2.959 -6.402 6.974 4 HG2 PRO 17 HG2 PRO 17 4.135 -5.958 4.262 5 HG3 PRO 17 HG3 PRO 17 3.663 -7.477 5.046 6 HD2 PRO 17 HD2 PRO 17 2.123 -6.324 3.175 7 HD3 PRO 17 HD3 PRO 17 1.415 -7.171 4.566 No H/Q in entry = 7 In of MODEL 31 1 H ALA 18 H ALA 18 2.424 -2.744 7.650 2 HA ALA 18 HA ALA 18 2.980 -0.552 6.041 3 HB1 ALA 18 HB1 ALA 18 4.069 -0.856 8.826 4 HB3 ALA 18 HB2 ALA 18 2.356 -0.587 8.505 5 HB2 ALA 18 HB3 ALA 18 3.546 0.615 8.006 No H/Q in entry = 5 In of MODEL 31 1 H GLY 19 H GLY 19 4.999 0.672 5.819 2 HA3 GLY 19 HA2 GLY 19 7.193 0.842 5.160 3 HA2 GLY 19 HA3 GLY 19 7.538 -0.406 6.349 No H/Q in entry = 3 In of MODEL 31 1 H THR 20 H THR 20 5.293 -0.998 3.765 2 HA THR 20 HA THR 20 7.316 -2.642 2.394 3 HB THR 20 HB THR 20 4.397 -3.346 2.751 4 HG1 THR 20 HG1 THR 20 4.987 -4.114 4.593 5 HG23 THR 20 HG21 THR 20 4.727 -5.268 1.612 6 HG22 THR 20 HG22 THR 20 6.436 -5.362 2.040 7 HG21 THR 20 HG23 THR 20 5.904 -4.256 0.773 No H/Q in entry = 7 In of MODEL 31 1 H THR 21 H THR 21 7.489 -2.319 0.259 2 HA THR 21 HA THR 21 6.309 -0.171 -1.028 3 HB THR 21 HB THR 21 6.937 -2.151 -2.990 4 HG1 THR 21 HG1 THR 21 8.644 -3.118 -2.224 5 HG21 THR 21 HG21 THR 21 8.138 0.385 -2.021 6 HG23 THR 21 HG22 THR 21 7.523 -0.041 -3.618 7 HG22 THR 21 HG23 THR 21 9.084 -0.663 -3.079 No H/Q in entry = 7 In of MODEL 31 1 H CYS 22 H CYS 22 4.249 0.160 -1.493 2 HA CYS 22 HA CYS 22 2.568 -2.152 -2.176 3 HB2 CYS 22 HB2 CYS 22 0.671 -0.486 -1.705 4 HB3 CYS 22 HB3 CYS 22 1.583 -1.096 -0.330 No H/Q in entry = 4 In of MODEL 31 1 H TRP 23 H TRP 23 4.314 -0.944 -4.112 2 HA TRP 23 HA TRP 23 2.425 -0.571 -6.200 3 HB2 TRP 23 HB2 TRP 23 2.706 1.720 -4.892 4 HB3 TRP 23 HB3 TRP 23 4.134 1.850 -5.914 5 HD1 TRP 23 HD1 TRP 23 1.777 0.043 -7.956 6 HE1 TRP 23 HE1 TRP 23 0.492 1.605 -9.546 7 HE3 TRP 23 HE3 TRP 23 2.880 4.520 -5.762 8 HZ2 TRP 23 HZ2 TRP 23 0.006 4.361 -9.826 9 HZ3 TRP 23 HZ3 TRP 23 1.969 6.577 -6.758 10 HH2 TRP 23 HH2 TRP 23 0.565 6.496 -8.753 No H/Q in entry = 10 In of MODEL 31 1 H LYS 24 H LYS 24 5.687 0.732 -5.681 2 HA LYS 24 HA LYS 24 7.569 0.566 -6.967 3 HB2 LYS 24 HB2 LYS 24 8.488 -1.626 -7.085 4 HB3 LYS 24 HB3 LYS 24 7.552 -1.536 -5.602 5 HG2 LYS 24 HG2 LYS 24 6.128 -2.572 -7.969 6 HG3 LYS 24 HG3 LYS 24 7.421 -3.582 -7.326 7 HD2 LYS 24 HD2 LYS 24 6.322 -3.987 -5.372 8 HD3 LYS 24 HD3 LYS 24 5.501 -2.426 -5.383 9 HE2 LYS 24 HE2 LYS 24 3.691 -3.612 -5.969 10 HE3 LYS 24 HE3 LYS 24 4.421 -3.632 -7.574 11 HZ1 LYS 24 HZ1 LYS 24 5.584 -5.736 -6.762 12 HZ3 LYS 24 HZ2 LYS 24 3.938 -5.846 -7.135 13 HZ2 LYS 24 HZ3 LYS 24 4.434 -5.754 -5.521 No H/Q in entry = 13 In of MODEL 31 1 H THR 25 H THR 25 5.140 1.091 -8.429 2 HA THR 25 HA THR 25 4.740 -0.349 -10.737 3 HB THR 25 HB THR 25 4.715 2.563 -11.154 4 HG1 THR 25 HG1 THR 25 3.807 3.103 -9.365 5 HG23 THR 25 HG21 THR 25 3.341 1.453 -12.626 6 HG22 THR 25 HG22 THR 25 2.207 1.984 -11.384 7 HG21 THR 25 HG23 THR 25 2.775 0.314 -11.405 No H/Q in entry = 7 In of MODEL 31 1 H SER 26 H SER 26 5.302 0.517 -13.016 2 HA SER 26 HA SER 26 8.182 0.442 -13.242 3 HB2 SER 26 HB2 SER 26 5.962 0.450 -15.295 4 HB3 SER 26 HB3 SER 26 7.673 0.427 -15.724 5 HG SER 26 HG SER 26 7.871 -1.538 -14.627 No H/Q in entry = 5 In of MODEL 31 1 H VAL 27 H VAL 27 7.752 2.694 -11.971 2 HA VAL 27 HA VAL 27 8.939 4.688 -13.479 3 HB VAL 27 HB VAL 27 6.824 4.825 -14.722 4 HG13 VAL 27 HG11 VAL 27 4.760 5.474 -13.676 5 HG12 VAL 27 HG12 VAL 27 5.550 5.609 -12.104 6 HG11 VAL 27 HG13 VAL 27 5.373 4.030 -12.870 7 HG23 VAL 27 HG21 VAL 27 6.902 7.279 -13.015 8 HG22 VAL 27 HG22 VAL 27 6.691 7.135 -14.760 9 HG21 VAL 27 HG23 VAL 27 8.278 6.865 -14.038 No H/Q in entry = 9 In of MODEL 31 1 H SER 28 H SER 28 6.717 3.922 -10.873 2 HA SER 28 HA SER 28 8.264 5.649 -9.093 3 HB2 SER 28 HB2 SER 28 6.029 6.699 -10.034 4 HB3 SER 28 HB3 SER 28 5.287 5.677 -8.803 5 HG SER 28 HG SER 28 6.713 7.987 -8.526 No H/Q in entry = 5 In of MODEL 31 1 H SER 29 H SER 29 8.635 4.763 -7.147 2 HA SER 29 HA SER 29 7.121 2.335 -6.435 3 HB2 SER 29 HB2 SER 29 9.194 1.592 -5.242 4 HB3 SER 29 HB3 SER 29 9.402 1.730 -6.988 5 HG SER 29 HG SER 29 10.131 3.730 -5.111 No H/Q in entry = 5 In of MODEL 31 1 H HIS 30 H HIS 30 5.799 2.731 -4.798 2 HA HIS 30 HA HIS 30 6.651 4.648 -2.731 3 HB2 HIS 30 HB2 HIS 30 3.831 3.841 -3.464 4 HB3 HIS 30 HB3 HIS 30 4.301 5.097 -2.321 5 HD1 HIS 30 HD1 HIS 30 3.455 7.156 -3.463 6 HD2 HIS 30 HD2 HIS 30 5.676 4.734 -6.009 7 HE1 HIS 30 HE1 HIS 30 3.724 8.476 -5.588 8 HE2 HIS 30 HE2 HIS 30 5.181 7.046 -7.056 No H/Q in entry = 8 In of MODEL 31 1 H TYR 31 H TYR 31 5.671 4.248 -0.556 2 HA TYR 31 HA TYR 31 5.675 1.363 0.050 3 HB2 TYR 31 HB2 TYR 31 6.942 3.696 1.413 4 HB3 TYR 31 HB3 TYR 31 6.368 2.364 2.411 5 HD1 TYR 31 HD1 TYR 31 7.904 0.738 2.933 6 HD2 TYR 31 HD2 TYR 31 8.343 2.851 -0.732 7 HE1 TYR 31 HE1 TYR 31 9.974 -0.505 2.473 8 HE2 TYR 31 HE2 TYR 31 10.415 1.614 -1.204 9 HH TYR 31 HH TYR 31 11.487 -0.493 -0.574 No H/Q in entry = 9 In of MODEL 31 1 H CYS 32 H CYS 32 4.336 0.666 1.829 2 HA CYS 32 HA CYS 32 1.924 2.310 2.065 3 HB2 CYS 32 HB2 CYS 32 2.169 -0.333 1.456 4 HB3 CYS 32 HB3 CYS 32 1.884 -0.413 3.192 No H/Q in entry = 4 In of MODEL 31 1 H THR 33 H THR 33 0.733 1.909 4.241 2 HA THR 33 HA THR 33 2.682 2.212 6.430 3 HB THR 33 HB THR 33 1.484 3.996 7.351 4 HG1 THR 33 HG1 THR 33 -0.587 3.462 7.367 5 HG21 THR 33 HG21 THR 33 1.191 4.331 4.375 6 HG23 THR 33 HG22 THR 33 2.572 4.807 5.363 7 HG22 THR 33 HG23 THR 33 1.020 5.620 5.567 No H/Q in entry = 7 In of MODEL 31 1 H GLY 34 H GLY 34 0.842 -0.038 5.351 2 HA3 GLY 34 HA2 GLY 34 -0.453 -1.722 6.224 3 HA2 GLY 34 HA3 GLY 34 0.422 -1.401 7.713 No H/Q in entry = 3 In of MODEL 31 1 H ARG 35 H ARG 35 -1.564 1.076 6.299 2 HA ARG 35 HA ARG 35 -3.551 0.639 8.430 3 HB2 ARG 35 HB2 ARG 35 -2.198 2.652 8.812 4 HB3 ARG 35 HB3 ARG 35 -2.647 3.259 7.223 5 HG2 ARG 35 HG2 ARG 35 -4.885 3.597 7.871 6 HG3 ARG 35 HG3 ARG 35 -4.681 2.648 9.345 7 HD2 ARG 35 HD2 ARG 35 -3.363 4.319 10.359 8 HD3 ARG 35 HD3 ARG 35 -3.128 5.168 8.832 9 HE ARG 35 HE ARG 35 -5.870 5.098 9.426 10 HH11 ARG 35 HH11 ARG 35 -2.923 6.579 10.566 11 HH12 ARG 35 HH12 ARG 35 -3.722 7.981 11.192 12 HH21 ARG 35 HH21 ARG 35 -6.924 6.942 10.248 13 HH22 ARG 35 HH22 ARG 35 -5.994 8.188 11.012 No H/Q in entry = 13 In of MODEL 31 1 H SER 36 H SER 36 -3.044 1.820 5.144 2 HA SER 36 HA SER 36 -5.817 1.076 4.523 3 HB2 SER 36 HB2 SER 36 -5.304 3.643 4.784 4 HB3 SER 36 HB3 SER 36 -4.598 3.460 3.178 5 HG SER 36 HG SER 36 -6.562 2.853 2.383 No H/Q in entry = 5 In of MODEL 31 1 H CYS 37 H CYS 37 -6.190 0.534 2.286 2 HA CYS 37 HA CYS 37 -3.904 -0.793 1.122 3 HB2 CYS 37 HB2 CYS 37 -6.823 -0.697 0.361 4 HB3 CYS 37 HB3 CYS 37 -5.615 -1.565 -0.578 No H/Q in entry = 4 In of MODEL 31 1 H GLU 38 H GLU 38 -4.945 2.302 0.987 2 HA GLU 38 HA GLU 38 -4.515 2.706 -1.863 3 HB2 GLU 38 HB2 GLU 38 -5.478 4.409 0.397 4 HB3 GLU 38 HB3 GLU 38 -4.828 5.189 -1.038 5 HG2 GLU 38 HG2 GLU 38 -7.216 5.036 -1.214 6 HG3 GLU 38 HG3 GLU 38 -6.469 3.978 -2.412 No H/Q in entry = 6 In of MODEL 31 1 H CYS 39 H CYS 39 -2.336 2.221 -2.120 2 HA CYS 39 HA CYS 39 -0.182 2.946 -0.597 3 HB2 CYS 39 HB2 CYS 39 -0.341 1.612 -2.843 4 HB3 CYS 39 HB3 CYS 39 0.004 3.170 -3.585 No H/Q in entry = 4 In of MODEL 31 1 HA PRO 40 HA PRO 40 -0.507 7.433 -0.437 2 HB2 PRO 40 HB2 PRO 40 2.376 7.030 0.241 3 HB3 PRO 40 HB3 PRO 40 1.164 8.043 1.037 4 HG2 PRO 40 HG2 PRO 40 1.891 5.718 2.104 5 HG3 PRO 40 HG3 PRO 40 0.199 6.248 2.145 6 HD2 PRO 40 HD2 PRO 40 1.493 4.168 0.452 7 HD3 PRO 40 HD3 PRO 40 -0.158 4.233 1.100 No H/Q in entry = 7 In of MODEL 31 1 H SER 41 H SER 41 0.807 9.277 -1.333 2 HA SER 41 HA SER 41 1.722 8.558 -4.019 3 HB2 SER 41 HB2 SER 41 0.483 10.964 -2.795 4 HB3 SER 41 HB3 SER 41 1.629 11.243 -4.107 5 HG SER 41 HG SER 41 -0.870 10.021 -4.149 No H/Q in entry = 5 In of MODEL 31 1 H TYR 42 H TYR 42 3.372 8.263 -1.562 2 HA TYR 42 HA TYR 42 5.626 9.944 -2.430 3 HB2 TYR 42 HB2 TYR 42 6.375 10.133 -0.117 4 HB3 TYR 42 HB3 TYR 42 4.740 10.765 -0.279 5 HD1 TYR 42 HD1 TYR 42 6.579 7.665 0.684 6 HD2 TYR 42 HD2 TYR 42 3.084 10.041 1.182 7 HE1 TYR 42 HE1 TYR 42 5.834 6.181 2.497 8 HE2 TYR 42 HE2 TYR 42 2.331 8.563 2.996 9 HH TYR 42 HH TYR 42 3.769 6.881 4.718 No H/Q in entry = 9 In of MODEL 31 1 HA PRO 43 HA PRO 43 7.865 6.197 -3.010 2 HB2 PRO 43 HB2 PRO 43 10.381 7.050 -2.259 3 HB3 PRO 43 HB3 PRO 43 9.660 7.312 -3.850 4 HG2 PRO 43 HG2 PRO 43 9.845 9.173 -1.521 5 HG3 PRO 43 HG3 PRO 43 10.026 9.516 -3.251 6 HD2 PRO 43 HD2 PRO 43 7.773 10.120 -1.915 7 HD3 PRO 43 HD3 PRO 43 7.741 9.580 -3.607 No H/Q in entry = 7 In of MODEL 31 1 H GLY 44 H GLY 44 9.679 7.635 -0.337 2 HA3 GLY 44 HA2 GLY 44 8.943 5.288 1.301 3 HA2 GLY 44 HA3 GLY 44 10.556 5.984 1.296 No H/Q in entry = 3 In of MODEL 31 1 H ASN 45 H ASN 45 11.013 7.684 2.609 2 HA ASN 45 HA ASN 45 10.794 9.143 4.339 3 HB2 ASN 45 HB2 ASN 45 8.953 9.934 2.514 4 HB3 ASN 45 HB3 ASN 45 7.910 9.628 3.899 5 HD21 ASN 45 HD21 ASN 45 9.986 11.805 2.413 6 HD22 ASN 45 HD22 ASN 45 10.131 12.942 3.705 No H/Q in entry = 6 In of MODEL 31 1 H GLY 46 H GLY 46 8.867 9.725 6.153 2 HA3 GLY 46 HA2 GLY 46 7.114 8.155 7.282 3 HA2 GLY 46 HA3 GLY 46 8.529 7.134 7.487 No H/Q in entry = 3 In of MODEL 32 1 H1 ALA 1 H3 ALA 1 -20.508 -5.456 3.703 2 H2 ALA 1 H2 ALA 1 -20.078 -6.559 2.459 3 H3 ALA 1 H1 ALA 1 -21.726 -6.347 2.890 4 HA ALA 1 HA ALA 1 -21.460 -7.375 4.913 5 HB1 ALA 1 HB1 ALA 1 -20.266 -8.712 2.554 6 HB3 ALA 1 HB2 ALA 1 -21.690 -9.140 3.503 7 HB2 ALA 1 HB3 ALA 1 -20.078 -9.506 4.118 No H/Q in entry = 7 In of MODEL 32 1 H MET 2 H MET 2 -18.269 -7.098 3.359 2 HA MET 2 HA MET 2 -17.093 -6.712 6.017 3 HB2 MET 2 HB2 MET 2 -16.286 -8.743 3.960 4 HB3 MET 2 HB3 MET 2 -15.095 -8.087 5.076 5 HG2 MET 2 HG2 MET 2 -16.084 -9.061 6.917 6 HG3 MET 2 HG3 MET 2 -17.650 -9.218 6.122 7 HE3 MET 2 HE1 MET 2 -14.200 -10.760 4.240 8 HE2 MET 2 HE2 MET 2 -13.934 -11.772 5.660 9 HE1 MET 2 HE3 MET 2 -14.031 -10.020 5.832 No H/Q in entry = 9 In of MODEL 32 1 H ASP 3 H ASP 3 -15.337 -5.337 6.092 2 HA ASP 3 HA ASP 3 -14.981 -3.671 3.728 3 HB2 ASP 3 HB2 ASP 3 -14.301 -3.348 6.639 4 HB3 ASP 3 HB3 ASP 3 -13.590 -2.290 5.424 No H/Q in entry = 4 In of MODEL 32 1 H CYS 4 H CYS 4 -13.425 -4.174 2.344 2 HA CYS 4 HA CYS 4 -11.003 -5.503 3.346 3 HB2 CYS 4 HB2 CYS 4 -12.378 -5.479 0.677 4 HB3 CYS 4 HB3 CYS 4 -10.671 -5.894 0.790 No H/Q in entry = 4 In of MODEL 32 1 H THR 5 H THR 5 -12.180 -2.630 1.797 2 HA THR 5 HA THR 5 -11.176 -0.678 1.201 3 HB THR 5 HB THR 5 -8.617 -1.408 2.538 4 HG1 THR 5 HG1 THR 5 -11.077 -1.076 3.902 5 HG22 THR 5 HG21 THR 5 -10.298 0.986 3.119 6 HG21 THR 5 HG22 THR 5 -9.315 0.914 1.657 7 HG23 THR 5 HG23 THR 5 -8.551 0.784 3.241 No H/Q in entry = 7 In of MODEL 32 1 H THR 6 H THR 6 -11.204 -2.209 -0.827 2 HA THR 6 HA THR 6 -8.843 -3.226 -1.901 3 HB THR 6 HB THR 6 -10.154 -2.501 -4.141 4 HG1 THR 6 HG1 THR 6 -12.005 -1.674 -3.669 5 HG21 THR 6 HG21 THR 6 -10.005 -4.826 -2.574 6 HG23 THR 6 HG22 THR 6 -10.477 -4.680 -4.268 7 HG22 THR 6 HG23 THR 6 -11.702 -4.605 -3.002 No H/Q in entry = 7 In of MODEL 32 1 H GLY 7 H GLY 7 -7.008 -2.187 -2.232 2 HA3 GLY 7 HA2 GLY 7 -6.918 0.151 -3.898 3 HA2 GLY 7 HA3 GLY 7 -6.515 0.499 -2.223 No H/Q in entry = 3 In of MODEL 32 1 HA PRO 8 HA PRO 8 -2.839 -1.105 -4.897 2 HB2 PRO 8 HB2 PRO 8 -1.340 1.196 -4.410 3 HB3 PRO 8 HB3 PRO 8 -2.191 0.817 -5.906 4 HG2 PRO 8 HG2 PRO 8 -3.023 2.569 -3.644 5 HG3 PRO 8 HG3 PRO 8 -3.298 2.768 -5.383 6 HD2 PRO 8 HD2 PRO 8 -5.247 1.942 -3.733 7 HD3 PRO 8 HD3 PRO 8 -5.104 1.318 -5.390 No H/Q in entry = 7 In of MODEL 32 1 H CYS 9 H CYS 9 -3.319 0.425 -1.780 2 HA CYS 9 HA CYS 9 -0.867 -0.788 -0.726 3 HB2 CYS 9 HB2 CYS 9 -2.289 1.583 -0.110 4 HB3 CYS 9 HB3 CYS 9 -2.426 0.539 1.297 No H/Q in entry = 4 In of MODEL 32 1 H CYS 10 H CYS 10 -3.496 -2.156 -1.520 2 HA CYS 10 HA CYS 10 -3.873 -3.641 0.999 3 HB2 CYS 10 HB2 CYS 10 -5.796 -2.155 -0.357 4 HB3 CYS 10 HB3 CYS 10 -6.114 -3.807 -0.861 No H/Q in entry = 4 In of MODEL 32 1 H ARG 11 H ARG 11 -3.145 -5.672 0.817 2 HA ARG 11 HA ARG 11 -2.325 -6.834 -1.597 3 HB2 ARG 11 HB2 ARG 11 -1.369 -7.582 0.479 4 HB3 ARG 11 HB3 ARG 11 -2.941 -8.083 1.082 5 HG2 ARG 11 HG2 ARG 11 -3.032 -9.921 -0.390 6 HG3 ARG 11 HG3 ARG 11 -1.686 -9.311 -1.354 7 HD2 ARG 11 HD2 ARG 11 -0.124 -10.072 0.099 8 HD3 ARG 11 HD3 ARG 11 -1.140 -9.779 1.510 9 HE ARG 11 HE ARG 11 -1.806 -11.954 1.403 10 HH11 ARG 11 HH11 ARG 11 -0.590 -11.031 -1.736 11 HH12 ARG 11 HH12 ARG 11 -0.737 -12.623 -2.399 12 HH21 ARG 11 HH21 ARG 11 -2.001 -14.049 0.531 13 HH22 ARG 11 HH22 ARG 11 -1.539 -14.337 -1.113 No H/Q in entry = 13 In of MODEL 32 1 H GLN 12 H GLN 12 -4.632 -8.648 0.333 2 HA GLN 12 HA GLN 12 -6.343 -8.882 -2.053 3 HB2 GLN 12 HB2 GLN 12 -5.017 -10.933 -1.007 4 HB3 GLN 12 HB3 GLN 12 -6.391 -10.957 0.090 5 HG2 GLN 12 HG2 GLN 12 -7.815 -10.927 -2.059 6 HG3 GLN 12 HG3 GLN 12 -6.325 -11.423 -2.861 7 HE21 GLN 12 HE21 GLN 12 -7.471 -13.364 -3.408 8 HE22 GLN 12 HE22 GLN 12 -7.603 -14.643 -2.255 No H/Q in entry = 8 In of MODEL 32 1 H CYS 13 H CYS 13 -6.155 -8.285 1.352 2 HA CYS 13 HA CYS 13 -8.483 -6.812 1.551 3 HB2 CYS 13 HB2 CYS 13 -9.648 -8.960 1.100 4 HB3 CYS 13 HB3 CYS 13 -8.893 -9.649 2.532 No H/Q in entry = 4 In of MODEL 32 1 H LYS 14 H LYS 14 -5.817 -6.770 2.502 2 HA LYS 14 HA LYS 14 -6.335 -6.299 5.304 3 HB2 LYS 14 HB2 LYS 14 -4.637 -8.547 4.342 4 HB3 LYS 14 HB3 LYS 14 -4.064 -7.631 5.729 5 HG2 LYS 14 HG2 LYS 14 -6.191 -8.089 6.880 6 HG3 LYS 14 HG3 LYS 14 -6.702 -9.065 5.501 7 HD2 LYS 14 HD2 LYS 14 -5.369 -10.797 6.068 8 HD3 LYS 14 HD3 LYS 14 -4.068 -9.745 6.630 9 HE2 LYS 14 HE2 LYS 14 -5.020 -11.042 8.468 10 HE3 LYS 14 HE3 LYS 14 -5.292 -9.315 8.693 11 HZ2 LYS 14 HZ1 LYS 14 -7.208 -11.066 9.012 12 HZ1 LYS 14 HZ2 LYS 14 -7.376 -10.859 7.342 13 HZ3 LYS 14 HZ3 LYS 14 -7.518 -9.529 8.377 No H/Q in entry = 13 In of MODEL 32 1 H LEU 15 H LEU 15 -5.502 -4.376 5.689 2 HA LEU 15 HA LEU 15 -3.954 -2.840 4.058 3 HB2 LEU 15 HB2 LEU 15 -5.118 -2.405 6.405 4 HB3 LEU 15 HB3 LEU 15 -3.474 -2.591 6.983 5 HG LEU 15 HG LEU 15 -4.353 -0.590 4.902 6 HD12 LEU 15 HD11 LEU 15 -3.340 0.453 7.408 7 HD11 LEU 15 HD12 LEU 15 -4.800 -0.509 7.633 8 HD13 LEU 15 HD13 LEU 15 -4.810 0.862 6.524 9 HD22 LEU 15 HD21 LEU 15 -2.159 -0.726 4.399 10 HD21 LEU 15 HD22 LEU 15 -1.739 -1.460 5.947 11 HD23 LEU 15 HD23 LEU 15 -1.981 0.284 5.834 No H/Q in entry = 11 In of MODEL 32 1 H LYS 16 H LYS 16 -2.029 -3.218 3.198 2 HA LYS 16 HA LYS 16 -0.197 -5.120 3.966 3 HB2 LYS 16 HB2 LYS 16 -0.040 -2.638 2.327 4 HB3 LYS 16 HB3 LYS 16 1.473 -3.405 2.792 5 HG2 LYS 16 HG2 LYS 16 1.041 -5.309 1.562 6 HG3 LYS 16 HG3 LYS 16 -0.702 -5.032 1.551 7 HD2 LYS 16 HD2 LYS 16 -0.346 -3.083 0.073 8 HD3 LYS 16 HD3 LYS 16 1.378 -3.456 0.035 9 HE2 LYS 16 HE2 LYS 16 0.355 -5.849 -0.664 10 HE3 LYS 16 HE3 LYS 16 -0.884 -4.779 -1.319 11 HZ3 LYS 16 HZ1 LYS 16 0.653 -5.028 -3.032 12 HZ2 LYS 16 HZ2 LYS 16 1.989 -4.899 -2.003 13 HZ1 LYS 16 HZ3 LYS 16 1.059 -3.531 -2.355 No H/Q in entry = 13 In of MODEL 32 1 HA PRO 17 HA PRO 17 1.698 -3.628 7.672 2 HB2 PRO 17 HB2 PRO 17 4.195 -4.727 7.374 3 HB3 PRO 17 HB3 PRO 17 2.776 -5.626 7.920 4 HG2 PRO 17 HG2 PRO 17 4.000 -5.489 5.194 5 HG3 PRO 17 HG3 PRO 17 3.349 -6.892 6.061 6 HD2 PRO 17 HD2 PRO 17 1.954 -5.650 4.128 7 HD3 PRO 17 HD3 PRO 17 1.157 -6.347 5.554 No H/Q in entry = 7 In of MODEL 32 1 H ALA 18 H ALA 18 2.368 -1.619 8.031 2 HA ALA 18 HA ALA 18 3.372 0.184 6.266 3 HB1 ALA 18 HB1 ALA 18 4.386 0.323 9.063 4 HB3 ALA 18 HB2 ALA 18 2.648 0.409 8.775 5 HB2 ALA 18 HB3 ALA 18 3.723 1.597 8.038 No H/Q in entry = 5 In of MODEL 32 1 H GLY 19 H GLY 19 5.432 1.046 5.775 2 HA3 GLY 19 HA2 GLY 19 7.716 1.017 5.449 3 HA2 GLY 19 HA3 GLY 19 7.838 -0.192 6.718 No H/Q in entry = 3 In of MODEL 32 1 H THR 20 H THR 20 5.631 -0.902 4.200 2 HA THR 20 HA THR 20 7.625 -2.607 2.868 3 HB THR 20 HB THR 20 4.787 -3.350 3.607 4 HG1 THR 20 HG1 THR 20 5.882 -4.951 4.853 5 HG22 THR 20 HG21 THR 20 6.489 -5.505 2.696 6 HG21 THR 20 HG22 THR 20 6.189 -4.307 1.438 7 HG23 THR 20 HG23 THR 20 4.834 -5.096 2.244 No H/Q in entry = 7 In of MODEL 32 1 H THR 21 H THR 21 7.786 -2.150 0.778 2 HA THR 21 HA THR 21 6.302 -0.275 -0.588 3 HB THR 21 HB THR 21 8.455 -1.057 -1.391 4 HG1 THR 21 HG1 THR 21 7.202 -0.181 -2.994 5 HG23 THR 21 HG21 THR 21 8.936 -3.201 -1.466 6 HG22 THR 21 HG22 THR 21 7.830 -3.363 -2.832 7 HG21 THR 21 HG23 THR 21 7.249 -3.631 -1.187 No H/Q in entry = 7 In of MODEL 32 1 H CYS 22 H CYS 22 4.356 -0.208 -1.430 2 HA CYS 22 HA CYS 22 2.808 -2.695 -1.618 3 HB2 CYS 22 HB2 CYS 22 0.840 -1.167 -1.619 4 HB3 CYS 22 HB3 CYS 22 1.829 -1.026 -0.169 No H/Q in entry = 4 In of MODEL 32 1 H TRP 23 H TRP 23 3.686 0.219 -3.390 2 HA TRP 23 HA TRP 23 2.252 -0.637 -5.747 3 HB2 TRP 23 HB2 TRP 23 2.734 1.808 -4.802 4 HB3 TRP 23 HB3 TRP 23 4.141 1.653 -5.848 5 HD1 TRP 23 HD1 TRP 23 2.082 -0.231 -7.866 6 HE1 TRP 23 HE1 TRP 23 0.693 1.142 -9.542 7 HE3 TRP 23 HE3 TRP 23 2.451 4.353 -5.655 8 HZ2 TRP 23 HZ2 TRP 23 -0.141 3.810 -9.871 9 HZ3 TRP 23 HZ3 TRP 23 1.331 6.270 -6.717 10 HH2 TRP 23 HH2 TRP 23 0.067 5.996 -8.788 No H/Q in entry = 10 In of MODEL 32 1 H LYS 24 H LYS 24 5.576 0.561 -5.476 2 HA LYS 24 HA LYS 24 7.495 -0.055 -6.531 3 HB2 LYS 24 HB2 LYS 24 6.623 -2.230 -5.173 4 HB3 LYS 24 HB3 LYS 24 6.689 -2.884 -6.804 5 HG2 LYS 24 HG2 LYS 24 8.954 -1.612 -5.282 6 HG3 LYS 24 HG3 LYS 24 8.761 -3.324 -5.665 7 HD2 LYS 24 HD2 LYS 24 8.900 -2.793 -8.058 8 HD3 LYS 24 HD3 LYS 24 9.118 -1.088 -7.660 9 HE2 LYS 24 HE2 LYS 24 11.169 -1.677 -6.416 10 HE3 LYS 24 HE3 LYS 24 10.961 -3.356 -6.913 11 HZ1 LYS 24 HZ1 LYS 24 10.969 -1.367 -9.038 12 HZ3 LYS 24 HZ2 LYS 24 11.645 -2.917 -9.003 13 HZ2 LYS 24 HZ3 LYS 24 12.446 -1.629 -8.255 No H/Q in entry = 13 In of MODEL 32 1 H THR 25 H THR 25 5.011 0.546 -8.121 2 HA THR 25 HA THR 25 4.791 -1.029 -10.395 3 HB THR 25 HB THR 25 3.224 0.786 -9.882 4 HG1 THR 25 HG1 THR 25 4.485 1.377 -12.343 5 HG21 THR 25 HG21 THR 25 5.530 2.374 -9.654 6 HG23 THR 25 HG22 THR 25 3.847 2.842 -9.414 7 HG22 THR 25 HG23 THR 25 4.591 3.006 -11.005 No H/Q in entry = 7 In of MODEL 32 1 H SER 26 H SER 26 5.488 -0.351 -12.648 2 HA SER 26 HA SER 26 8.369 -0.098 -12.642 3 HB2 SER 26 HB2 SER 26 6.363 -0.607 -14.846 4 HB3 SER 26 HB3 SER 26 8.100 -0.478 -15.127 5 HG SER 26 HG SER 26 8.230 -2.479 -14.543 No H/Q in entry = 5 In of MODEL 32 1 H VAL 27 H VAL 27 7.681 2.226 -11.715 2 HA VAL 27 HA VAL 27 8.704 4.111 -13.488 3 HB VAL 27 HB VAL 27 6.591 3.872 -14.709 4 HG11 VAL 27 HG11 VAL 27 5.325 4.729 -12.112 5 HG13 VAL 27 HG12 VAL 27 5.121 3.183 -12.935 6 HG12 VAL 27 HG13 VAL 27 4.487 4.659 -13.663 7 HG21 VAL 27 HG21 VAL 27 7.787 6.061 -14.575 8 HG23 VAL 27 HG22 VAL 27 6.674 6.529 -13.289 9 HG22 VAL 27 HG23 VAL 27 6.061 6.195 -14.909 No H/Q in entry = 9 In of MODEL 32 1 H SER 28 H SER 28 6.602 3.510 -10.746 2 HA SER 28 HA SER 28 8.048 5.479 -9.187 3 HB2 SER 28 HB2 SER 28 6.035 6.607 -10.356 4 HB3 SER 28 HB3 SER 28 5.045 5.688 -9.222 5 HG SER 28 HG SER 28 6.315 6.677 -7.533 No H/Q in entry = 5 In of MODEL 32 1 H SER 29 H SER 29 8.720 3.983 -7.714 2 HA SER 29 HA SER 29 6.841 2.083 -6.582 3 HB2 SER 29 HB2 SER 29 9.738 2.567 -5.842 4 HB3 SER 29 HB3 SER 29 8.758 1.170 -5.398 5 HG SER 29 HG SER 29 9.865 1.860 -7.880 No H/Q in entry = 5 In of MODEL 32 1 H HIS 30 H HIS 30 6.427 1.912 -4.295 2 HA HIS 30 HA HIS 30 6.986 4.305 -2.708 3 HB2 HIS 30 HB2 HIS 30 4.190 3.239 -3.155 4 HB3 HIS 30 HB3 HIS 30 4.625 4.529 -2.039 5 HD1 HIS 30 HD1 HIS 30 4.274 6.794 -2.956 6 HD2 HIS 30 HD2 HIS 30 5.003 4.009 -5.949 7 HE1 HIS 30 HE1 HIS 30 4.083 8.066 -5.118 8 HE2 HIS 30 HE2 HIS 30 4.438 6.341 -6.919 No H/Q in entry = 8 In of MODEL 32 1 H TYR 31 H TYR 31 5.549 3.848 -0.495 2 HA TYR 31 HA TYR 31 6.011 1.086 0.336 3 HB2 TYR 31 HB2 TYR 31 7.483 3.466 1.289 4 HB3 TYR 31 HB3 TYR 31 6.917 2.366 2.542 5 HD1 TYR 31 HD1 TYR 31 7.613 -0.060 2.422 6 HD2 TYR 31 HD2 TYR 31 9.380 2.949 -0.010 7 HE1 TYR 31 HE1 TYR 31 9.531 -1.538 1.999 8 HE2 TYR 31 HE2 TYR 31 11.305 1.480 -0.439 9 HH TYR 31 HH TYR 31 11.362 -1.619 -0.116 No H/Q in entry = 9 In of MODEL 32 1 H CYS 32 H CYS 32 4.336 0.330 1.484 2 HA CYS 32 HA CYS 32 2.142 2.027 2.119 3 HB2 CYS 32 HB2 CYS 32 2.346 -0.624 1.677 4 HB3 CYS 32 HB3 CYS 32 2.332 -0.628 3.436 No H/Q in entry = 4 In of MODEL 32 1 H THR 33 H THR 33 1.475 2.844 4.068 2 HA THR 33 HA THR 33 3.498 2.844 6.185 3 HB THR 33 HB THR 33 2.557 4.882 6.954 4 HG1 THR 33 HG1 THR 33 0.348 4.234 5.311 5 HG22 THR 33 HG21 THR 33 1.968 5.545 4.178 6 HG21 THR 33 HG22 THR 33 3.520 4.739 4.411 7 HG23 THR 33 HG23 THR 33 3.159 6.227 5.286 No H/Q in entry = 7 In of MODEL 32 1 H GLY 34 H GLY 34 1.360 0.745 5.574 2 HA3 GLY 34 HA2 GLY 34 -0.168 -0.543 6.728 3 HA2 GLY 34 HA3 GLY 34 0.895 -0.228 8.088 No H/Q in entry = 3 In of MODEL 32 1 H ARG 35 H ARG 35 -0.835 2.361 6.521 2 HA ARG 35 HA ARG 35 -2.559 2.575 8.901 3 HB2 ARG 35 HB2 ARG 35 -1.182 4.651 7.234 4 HB3 ARG 35 HB3 ARG 35 -2.644 5.066 8.118 5 HG2 ARG 35 HG2 ARG 35 -1.303 3.930 10.107 6 HG3 ARG 35 HG3 ARG 35 0.070 4.436 9.120 7 HD2 ARG 35 HD2 ARG 35 -0.325 6.645 9.461 8 HD3 ARG 35 HD3 ARG 35 -2.073 6.431 9.542 9 HE ARG 35 HE ARG 35 -1.893 6.275 11.809 10 HH11 ARG 35 HH11 ARG 35 1.238 5.620 10.413 11 HH12 ARG 35 HH12 ARG 35 2.042 5.539 11.944 12 HH21 ARG 35 HH21 ARG 35 -0.836 6.169 13.824 13 HH22 ARG 35 HH22 ARG 35 0.865 5.850 13.881 No H/Q in entry = 13 In of MODEL 32 1 H SER 36 H SER 36 -2.424 2.584 5.424 2 HA SER 36 HA SER 36 -5.326 2.359 5.326 3 HB2 SER 36 HB2 SER 36 -4.490 4.816 4.951 4 HB3 SER 36 HB3 SER 36 -4.028 4.216 3.359 5 HG SER 36 HG SER 36 -6.531 4.692 4.415 No H/Q in entry = 5 In of MODEL 32 1 H CYS 37 H CYS 37 -6.010 1.858 2.972 2 HA CYS 37 HA CYS 37 -4.096 -0.108 1.938 3 HB2 CYS 37 HB2 CYS 37 -7.066 0.057 2.002 4 HB3 CYS 37 HB3 CYS 37 -6.326 -0.772 0.639 No H/Q in entry = 4 In of MODEL 32 1 H GLU 38 H GLU 38 -4.330 2.902 1.393 2 HA GLU 38 HA GLU 38 -4.280 2.672 -1.543 3 HB2 GLU 38 HB2 GLU 38 -5.143 5.153 -0.060 4 HB3 GLU 38 HB3 GLU 38 -5.282 4.822 -1.781 5 HG2 GLU 38 HG2 GLU 38 -7.026 3.284 -1.454 6 HG3 GLU 38 HG3 GLU 38 -6.717 3.182 0.279 No H/Q in entry = 6 In of MODEL 32 1 H CYS 39 H CYS 39 -2.152 2.678 -1.974 2 HA CYS 39 HA CYS 39 -0.112 3.834 -0.512 3 HB2 CYS 39 HB2 CYS 39 -0.117 3.506 -3.519 4 HB3 CYS 39 HB3 CYS 39 1.287 3.544 -2.456 No H/Q in entry = 4 In of MODEL 32 1 HA PRO 40 HA PRO 40 -0.500 8.173 -1.313 2 HB2 PRO 40 HB2 PRO 40 1.953 8.997 -0.572 3 HB3 PRO 40 HB3 PRO 40 0.767 8.416 0.602 4 HG2 PRO 40 HG2 PRO 40 3.097 6.979 -0.607 5 HG3 PRO 40 HG3 PRO 40 2.533 6.982 1.074 6 HD2 PRO 40 HD2 PRO 40 1.985 4.977 -0.700 7 HD3 PRO 40 HD3 PRO 40 0.934 5.390 0.669 No H/Q in entry = 7 In of MODEL 32 1 H SER 41 H SER 41 0.860 9.983 -2.393 2 HA SER 41 HA SER 41 1.719 8.954 -4.997 3 HB2 SER 41 HB2 SER 41 -0.071 10.842 -4.584 4 HB3 SER 41 HB3 SER 41 1.351 11.874 -4.437 5 HG SER 41 HG SER 41 0.313 10.575 -6.660 No H/Q in entry = 5 In of MODEL 32 1 H TYR 42 H TYR 42 3.487 8.717 -2.766 2 HA TYR 42 HA TYR 42 5.783 10.066 -3.894 3 HB2 TYR 42 HB2 TYR 42 6.499 11.154 -1.871 4 HB3 TYR 42 HB3 TYR 42 4.857 11.683 -2.222 5 HD1 TYR 42 HD1 TYR 42 6.823 9.332 -0.125 6 HD2 TYR 42 HD2 TYR 42 3.152 11.423 -0.627 7 HE1 TYR 42 HE1 TYR 42 6.133 8.650 2.134 8 HE2 TYR 42 HE2 TYR 42 2.452 10.747 1.631 9 HH TYR 42 HH TYR 42 3.829 8.319 3.335 No H/Q in entry = 9 In of MODEL 32 1 HA PRO 43 HA PRO 43 7.586 6.210 -2.685 2 HB2 PRO 43 HB2 PRO 43 10.205 6.816 -2.912 3 HB3 PRO 43 HB3 PRO 43 9.151 6.643 -4.321 4 HG2 PRO 43 HG2 PRO 43 10.067 9.137 -2.936 5 HG3 PRO 43 HG3 PRO 43 9.968 8.796 -4.674 6 HD2 PRO 43 HD2 PRO 43 8.082 10.226 -3.338 7 HD3 PRO 43 HD3 PRO 43 7.709 9.225 -4.756 No H/Q in entry = 7 In of MODEL 32 1 H GLY 44 H GLY 44 8.496 5.187 -0.917 2 HA3 GLY 44 HA2 GLY 44 8.850 6.890 1.445 3 HA2 GLY 44 HA3 GLY 44 8.528 5.163 1.458 No H/Q in entry = 3 In of MODEL 32 1 H ASN 45 H ASN 45 10.849 7.478 1.943 2 HA ASN 45 HA ASN 45 12.906 5.525 2.302 3 HB2 ASN 45 HB2 ASN 45 12.889 6.132 -0.222 4 HB3 ASN 45 HB3 ASN 45 13.594 7.659 0.300 5 HD21 ASN 45 HD21 ASN 45 14.327 4.727 -0.873 6 HD22 ASN 45 HD22 ASN 45 15.931 4.540 -0.259 No H/Q in entry = 6 In of MODEL 32 1 H GLY 46 H GLY 46 12.173 8.978 1.936 2 HA3 GLY 46 HA2 GLY 46 13.630 9.455 4.446 3 HA2 GLY 46 HA3 GLY 46 13.999 10.441 3.038 No H/Q in entry = 3 In of MODEL 33 1 H1 ALA 1 H3 ALA 1 -18.546 -2.851 9.862 2 H2 ALA 1 H2 ALA 1 -18.256 -1.194 10.204 3 H3 ALA 1 H1 ALA 1 -18.322 -1.738 8.578 4 HA ALA 1 HA ALA 1 -16.109 -1.490 8.984 5 HB1 ALA 1 HB1 ALA 1 -16.747 -1.530 11.593 6 HB2 ALA 1 HB2 ALA 1 -15.095 -1.677 10.993 7 HB3 ALA 1 HB3 ALA 1 -16.003 -3.121 11.440 No H/Q in entry = 7 In of MODEL 33 1 H MET 2 H MET 2 -17.737 -3.422 7.650 2 HA MET 2 HA MET 2 -15.867 -5.689 7.662 3 HB2 MET 2 HB2 MET 2 -18.302 -5.993 8.719 4 HB3 MET 2 HB3 MET 2 -18.721 -6.241 7.030 5 HG2 MET 2 HG2 MET 2 -17.548 -8.190 6.877 6 HG3 MET 2 HG3 MET 2 -16.404 -7.731 8.136 7 HE3 MET 2 HE1 MET 2 -17.745 -10.801 8.150 8 HE2 MET 2 HE2 MET 2 -17.712 -10.805 9.913 9 HE1 MET 2 HE3 MET 2 -16.413 -10.027 9.008 No H/Q in entry = 9 In of MODEL 33 1 H ASP 3 H ASP 3 -14.853 -4.721 5.855 2 HA ASP 3 HA ASP 3 -16.362 -5.080 3.358 3 HB2 ASP 3 HB2 ASP 3 -14.537 -2.764 4.032 4 HB3 ASP 3 HB3 ASP 3 -15.171 -3.094 2.423 No H/Q in entry = 4 In of MODEL 33 1 H CYS 4 H CYS 4 -14.607 -4.800 1.459 2 HA CYS 4 HA CYS 4 -12.709 -6.934 1.942 3 HB2 CYS 4 HB2 CYS 4 -14.209 -6.116 -0.261 4 HB3 CYS 4 HB3 CYS 4 -12.551 -5.707 -0.689 No H/Q in entry = 4 In of MODEL 33 1 H THR 5 H THR 5 -12.668 -3.510 1.117 2 HA THR 5 HA THR 5 -11.024 -1.939 1.156 3 HB THR 5 HB THR 5 -9.457 -3.804 2.929 4 HG1 THR 5 HG1 THR 5 -10.768 -3.358 4.569 5 HG22 THR 5 HG21 THR 5 -9.456 -1.274 4.015 6 HG21 THR 5 HG22 THR 5 -9.309 -0.989 2.281 7 HG23 THR 5 HG23 THR 5 -8.146 -2.027 3.106 No H/Q in entry = 7 In of MODEL 33 1 H THR 6 H THR 6 -10.782 -2.781 -1.138 2 HA THR 6 HA THR 6 -8.255 -4.171 -1.601 3 HB THR 6 HB THR 6 -9.055 -3.984 -4.046 4 HG1 THR 6 HG1 THR 6 -10.667 -2.560 -4.023 5 HG22 THR 6 HG21 THR 6 -11.019 -5.532 -2.429 6 HG21 THR 6 HG22 THR 6 -9.317 -5.995 -2.425 7 HG23 THR 6 HG23 THR 6 -10.217 -5.958 -3.941 No H/Q in entry = 7 In of MODEL 33 1 H GLY 7 H GLY 7 -6.731 -3.324 -3.196 2 HA3 GLY 7 HA2 GLY 7 -6.614 -0.933 -4.429 3 HA2 GLY 7 HA3 GLY 7 -6.291 -0.494 -2.758 No H/Q in entry = 3 In of MODEL 33 1 HA PRO 8 HA PRO 8 -2.316 -1.733 -4.965 2 HB2 PRO 8 HB2 PRO 8 -0.982 0.591 -4.496 3 HB3 PRO 8 HB3 PRO 8 -1.976 0.321 -5.932 4 HG2 PRO 8 HG2 PRO 8 -2.657 1.771 -3.402 5 HG3 PRO 8 HG3 PRO 8 -3.000 2.228 -5.080 6 HD2 PRO 8 HD2 PRO 8 -4.864 1.110 -3.477 7 HD3 PRO 8 HD3 PRO 8 -4.816 0.812 -5.226 No H/Q in entry = 7 In of MODEL 33 1 H CYS 9 H CYS 9 -3.124 -0.296 -1.881 2 HA CYS 9 HA CYS 9 -0.666 -1.418 -0.716 3 HB2 CYS 9 HB2 CYS 9 -0.989 0.985 -0.335 4 HB3 CYS 9 HB3 CYS 9 -2.547 0.664 0.412 No H/Q in entry = 4 In of MODEL 33 1 H CYS 10 H CYS 10 -2.339 -3.372 -1.250 2 HA CYS 10 HA CYS 10 -2.855 -4.581 1.212 3 HB2 CYS 10 HB2 CYS 10 -5.458 -4.715 0.769 4 HB3 CYS 10 HB3 CYS 10 -4.760 -3.394 1.700 No H/Q in entry = 4 In of MODEL 33 1 H ARG 11 H ARG 11 -2.374 -6.591 0.710 2 HA ARG 11 HA ARG 11 -2.798 -7.615 -1.952 3 HB2 ARG 11 HB2 ARG 11 -0.844 -8.079 -0.216 4 HB3 ARG 11 HB3 ARG 11 -1.919 -9.374 0.291 5 HG2 ARG 11 HG2 ARG 11 -1.439 -9.151 -2.609 6 HG3 ARG 11 HG3 ARG 11 -0.063 -9.646 -1.621 7 HD2 ARG 11 HD2 ARG 11 -2.624 -10.979 -1.024 8 HD3 ARG 11 HD3 ARG 11 -1.913 -11.352 -2.594 9 HE ARG 11 HE ARG 11 -1.031 -12.294 -0.076 10 HH11 ARG 11 HH11 ARG 11 0.173 -11.197 -3.163 11 HH12 ARG 11 HH12 ARG 11 1.634 -12.122 -3.062 12 HH21 ARG 11 HH21 ARG 11 0.890 -13.511 0.058 13 HH22 ARG 11 HH22 ARG 11 2.041 -13.436 -1.235 No H/Q in entry = 13 In of MODEL 33 1 H GLN 12 H GLN 12 -4.672 -8.375 -2.575 2 HA GLN 12 HA GLN 12 -6.781 -9.232 -2.531 3 HB2 GLN 12 HB2 GLN 12 -5.728 -11.297 -0.640 4 HB3 GLN 12 HB3 GLN 12 -6.920 -11.471 -1.917 5 HG2 GLN 12 HG2 GLN 12 -5.285 -11.423 -3.602 6 HG3 GLN 12 HG3 GLN 12 -4.053 -10.813 -2.498 7 HE21 GLN 12 HE21 GLN 12 -5.064 -13.468 -4.111 8 HE22 GLN 12 HE22 GLN 12 -4.373 -14.702 -3.120 No H/Q in entry = 8 In of MODEL 33 1 H CYS 13 H CYS 13 -7.810 -7.612 -1.461 2 HA CYS 13 HA CYS 13 -8.818 -6.466 0.277 3 HB2 CYS 13 HB2 CYS 13 -9.839 -9.286 0.650 4 HB3 CYS 13 HB3 CYS 13 -10.622 -7.831 1.257 No H/Q in entry = 4 In of MODEL 33 1 H LYS 14 H LYS 14 -6.352 -6.691 1.241 2 HA LYS 14 HA LYS 14 -6.815 -7.115 4.066 3 HB2 LYS 14 HB2 LYS 14 -5.998 -9.319 3.057 4 HB3 LYS 14 HB3 LYS 14 -4.462 -8.504 2.796 5 HG2 LYS 14 HG2 LYS 14 -4.259 -9.700 4.819 6 HG3 LYS 14 HG3 LYS 14 -4.433 -7.999 5.259 7 HD2 LYS 14 HD2 LYS 14 -5.980 -8.808 6.691 8 HD3 LYS 14 HD3 LYS 14 -7.020 -8.762 5.265 9 HE2 LYS 14 HE2 LYS 14 -7.044 -11.016 5.044 10 HE3 LYS 14 HE3 LYS 14 -5.387 -11.197 5.618 11 HZ2 LYS 14 HZ1 LYS 14 -7.879 -11.208 7.111 12 HZ1 LYS 14 HZ2 LYS 14 -6.586 -10.405 7.848 13 HZ3 LYS 14 HZ3 LYS 14 -6.432 -12.031 7.412 No H/Q in entry = 13 In of MODEL 33 1 H LEU 15 H LEU 15 -6.149 -5.261 4.918 2 HA LEU 15 HA LEU 15 -4.607 -3.315 3.764 3 HB2 LEU 15 HB2 LEU 15 -5.189 -4.042 6.596 4 HB3 LEU 15 HB3 LEU 15 -3.968 -2.823 6.288 5 HG LEU 15 HG LEU 15 -6.866 -2.706 5.455 6 HD13 LEU 15 HD11 LEU 15 -6.627 -2.259 7.788 7 HD12 LEU 15 HD12 LEU 15 -6.861 -0.718 6.963 8 HD11 LEU 15 HD13 LEU 15 -5.250 -1.195 7.498 9 HD22 LEU 15 HD21 LEU 15 -5.693 -1.640 3.721 10 HD21 LEU 15 HD22 LEU 15 -4.534 -0.916 4.836 11 HD23 LEU 15 HD23 LEU 15 -6.200 -0.339 4.798 No H/Q in entry = 11 In of MODEL 33 1 H LYS 16 H LYS 16 -2.692 -3.657 2.827 2 HA LYS 16 HA LYS 16 -0.836 -5.602 3.514 3 HB2 LYS 16 HB2 LYS 16 -0.864 -3.212 1.803 4 HB3 LYS 16 HB3 LYS 16 0.734 -3.672 2.375 5 HG2 LYS 16 HG2 LYS 16 -0.293 -6.070 1.568 6 HG3 LYS 16 HG3 LYS 16 -0.995 -4.948 0.401 7 HD2 LYS 16 HD2 LYS 16 1.488 -4.030 0.343 8 HD3 LYS 16 HD3 LYS 16 1.850 -5.673 0.873 9 HE2 LYS 16 HE2 LYS 16 1.968 -5.762 -1.466 10 HE3 LYS 16 HE3 LYS 16 0.391 -6.442 -1.069 11 HZ3 LYS 16 HZ1 LYS 16 -0.701 -4.571 -1.827 12 HZ2 LYS 16 HZ2 LYS 16 0.564 -4.710 -2.941 13 HZ1 LYS 16 HZ3 LYS 16 0.659 -3.574 -1.691 No H/Q in entry = 13 In of MODEL 33 1 HA PRO 17 HA PRO 17 1.123 -4.039 7.159 2 HB2 PRO 17 HB2 PRO 17 3.556 -5.228 6.947 3 HB3 PRO 17 HB3 PRO 17 2.090 -6.108 7.396 4 HG2 PRO 17 HG2 PRO 17 3.452 -5.924 4.736 5 HG3 PRO 17 HG3 PRO 17 2.752 -7.342 5.540 6 HD2 PRO 17 HD2 PRO 17 1.462 -6.001 3.576 7 HD3 PRO 17 HD3 PRO 17 0.602 -6.795 4.911 No H/Q in entry = 7 In of MODEL 33 1 H ALA 18 H ALA 18 2.067 -2.152 7.621 2 HA ALA 18 HA ALA 18 3.054 -0.369 5.778 3 HB3 ALA 18 HB1 ALA 18 3.096 0.980 7.544 4 HB1 ALA 18 HB2 ALA 18 4.379 0.037 8.302 5 HB2 ALA 18 HB3 ALA 18 2.691 -0.411 8.550 No H/Q in entry = 5 In of MODEL 33 1 H GLY 19 H GLY 19 5.280 0.537 5.602 2 HA3 GLY 19 HA2 GLY 19 7.539 0.322 5.204 3 HA2 GLY 19 HA3 GLY 19 7.537 -1.066 6.282 No H/Q in entry = 3 In of MODEL 33 1 H THR 20 H THR 20 5.227 -1.423 3.862 2 HA THR 20 HA THR 20 7.076 -3.067 2.263 3 HB THR 20 HB THR 20 4.135 -3.494 2.835 4 HG1 THR 20 HG1 THR 20 5.040 -4.374 4.526 5 HG22 THR 20 HG21 THR 20 5.649 -5.681 1.626 6 HG21 THR 20 HG22 THR 20 5.360 -4.308 0.558 7 HG23 THR 20 HG23 THR 20 4.001 -5.130 1.326 No H/Q in entry = 7 In of MODEL 33 1 H THR 21 H THR 21 7.422 -2.276 0.292 2 HA THR 21 HA THR 21 6.337 -0.076 -0.865 3 HB THR 21 HB THR 21 8.294 -1.261 -1.748 4 HG1 THR 21 HG1 THR 21 7.292 0.185 -3.143 5 HG23 THR 21 HG21 THR 21 8.288 -3.353 -2.452 6 HG22 THR 21 HG22 THR 21 6.901 -3.061 -3.503 7 HG21 THR 21 HG23 THR 21 6.650 -3.485 -1.809 No H/Q in entry = 7 In of MODEL 33 1 H CYS 22 H CYS 22 4.156 0.219 -0.743 2 HA CYS 22 HA CYS 22 2.198 -1.695 -1.308 3 HB2 CYS 22 HB2 CYS 22 0.629 0.038 -1.133 4 HB3 CYS 22 HB3 CYS 22 1.961 0.562 -0.111 No H/Q in entry = 4 In of MODEL 33 1 H TRP 23 H TRP 23 3.804 0.651 -3.399 2 HA TRP 23 HA TRP 23 2.307 -0.425 -5.682 3 HB2 TRP 23 HB2 TRP 23 2.733 2.181 -5.001 4 HB3 TRP 23 HB3 TRP 23 4.039 1.908 -6.149 5 HD1 TRP 23 HD1 TRP 23 1.756 -0.292 -7.581 6 HE1 TRP 23 HE1 TRP 23 0.207 0.795 -9.327 7 HE3 TRP 23 HE3 TRP 23 2.423 4.605 -6.306 8 HZ2 TRP 23 HZ2 TRP 23 -0.619 3.390 -10.062 9 HZ3 TRP 23 HZ3 TRP 23 1.220 6.332 -7.580 10 HH2 TRP 23 HH2 TRP 23 -0.268 5.735 -9.421 No H/Q in entry = 10 In of MODEL 33 1 H LYS 24 H LYS 24 5.542 0.987 -5.371 2 HA LYS 24 HA LYS 24 7.603 0.238 -5.988 3 HB2 LYS 24 HB2 LYS 24 6.396 -2.038 -5.086 4 HB3 LYS 24 HB3 LYS 24 6.783 -2.488 -6.741 5 HG2 LYS 24 HG2 LYS 24 9.126 -1.393 -5.990 6 HG3 LYS 24 HG3 LYS 24 8.555 -2.019 -4.441 7 HD2 LYS 24 HD2 LYS 24 8.224 -4.228 -5.487 8 HD3 LYS 24 HD3 LYS 24 8.869 -3.588 -7.000 9 HE2 LYS 24 HE2 LYS 24 11.016 -3.298 -6.083 10 HE3 LYS 24 HE3 LYS 24 10.424 -3.477 -4.433 11 HZ3 LYS 24 HZ1 LYS 24 10.354 -5.729 -4.601 12 HZ2 LYS 24 HZ2 LYS 24 11.624 -5.433 -5.678 13 HZ1 LYS 24 HZ3 LYS 24 10.067 -5.727 -6.269 No H/Q in entry = 13 In of MODEL 33 1 H THR 25 H THR 25 5.473 1.185 -7.865 2 HA THR 25 HA THR 25 5.679 -0.155 -10.327 3 HB THR 25 HB THR 25 5.112 2.761 -9.754 4 HG1 THR 25 HG1 THR 25 2.989 2.140 -9.831 5 HG22 THR 25 HG21 THR 25 3.734 2.164 -12.014 6 HG21 THR 25 HG22 THR 25 5.251 1.304 -12.279 7 HG23 THR 25 HG23 THR 25 5.264 3.039 -11.959 No H/Q in entry = 7 In of MODEL 33 1 H SER 26 H SER 26 6.939 0.264 -12.160 2 HA SER 26 HA SER 26 9.635 0.562 -11.844 3 HB2 SER 26 HB2 SER 26 8.655 -0.297 -13.900 4 HB3 SER 26 HB3 SER 26 7.993 1.294 -14.279 5 HG SER 26 HG SER 26 10.486 0.314 -14.710 No H/Q in entry = 5 In of MODEL 33 1 H VAL 27 H VAL 27 7.254 3.095 -12.083 2 HA VAL 27 HA VAL 27 9.421 5.090 -11.941 3 HB VAL 27 HB VAL 27 8.117 5.283 -14.017 4 HG13 VAL 27 HG11 VAL 27 5.995 4.394 -13.257 5 HG12 VAL 27 HG12 VAL 27 5.765 6.015 -13.913 6 HG11 VAL 27 HG13 VAL 27 5.783 5.764 -12.167 7 HG22 VAL 27 HG21 VAL 27 7.623 7.659 -13.859 8 HG21 VAL 27 HG22 VAL 27 9.108 7.280 -12.986 9 HG23 VAL 27 HG23 VAL 27 7.608 7.556 -12.098 No H/Q in entry = 9 In of MODEL 33 1 H SER 28 H SER 28 6.427 3.947 -10.564 2 HA SER 28 HA SER 28 6.615 6.059 -8.519 3 HB2 SER 28 HB2 SER 28 4.071 5.211 -8.229 4 HB3 SER 28 HB3 SER 28 4.534 6.527 -9.308 5 HG SER 28 HG SER 28 4.030 5.328 -10.959 No H/Q in entry = 5 In of MODEL 33 1 H SER 29 H SER 29 7.927 4.949 -7.089 2 HA SER 29 HA SER 29 6.918 2.396 -6.045 3 HB2 SER 29 HB2 SER 29 9.493 3.516 -5.060 4 HB3 SER 29 HB3 SER 29 9.068 1.851 -5.458 5 HG SER 29 HG SER 29 9.948 2.163 -7.326 No H/Q in entry = 5 In of MODEL 33 1 H HIS 30 H HIS 30 5.814 2.389 -4.193 2 HA HIS 30 HA HIS 30 6.310 4.517 -2.234 3 HB2 HIS 30 HB2 HIS 30 3.537 3.615 -3.033 4 HB3 HIS 30 HB3 HIS 30 3.956 4.934 -1.941 5 HD1 HIS 30 HD1 HIS 30 3.580 7.120 -3.040 6 HD2 HIS 30 HD2 HIS 30 4.886 4.244 -5.734 7 HE1 HIS 30 HE1 HIS 30 3.722 8.292 -5.266 8 HE2 HIS 30 HE2 HIS 30 4.609 6.556 -6.855 No H/Q in entry = 8 In of MODEL 33 1 H TYR 31 H TYR 31 5.951 3.955 -0.085 2 HA TYR 31 HA TYR 31 5.803 1.072 0.394 3 HB2 TYR 31 HB2 TYR 31 7.174 3.327 1.675 4 HB3 TYR 31 HB3 TYR 31 6.437 2.203 2.812 5 HD1 TYR 31 HD1 TYR 31 7.814 1.235 -0.478 6 HD2 TYR 31 HD2 TYR 31 8.446 1.313 3.729 7 HE1 TYR 31 HE1 TYR 31 9.729 -0.283 -0.744 8 HE2 TYR 31 HE2 TYR 31 10.364 -0.204 3.474 9 HH TYR 31 HH TYR 31 12.046 -0.717 1.414 No H/Q in entry = 9 In of MODEL 33 1 H CYS 32 H CYS 32 4.256 0.116 1.605 2 HA CYS 32 HA CYS 32 1.769 1.377 1.937 3 HB2 CYS 32 HB2 CYS 32 2.945 -1.236 2.561 4 HB3 CYS 32 HB3 CYS 32 1.690 -0.747 3.692 No H/Q in entry = 4 In of MODEL 33 1 H THR 33 H THR 33 0.723 2.213 3.708 2 HA THR 33 HA THR 33 2.463 3.083 5.885 3 HB THR 33 HB THR 33 0.817 4.737 6.374 4 HG1 THR 33 HG1 THR 33 -0.884 3.220 4.697 5 HG23 THR 33 HG21 THR 33 1.458 5.931 4.634 6 HG22 THR 33 HG22 THR 33 0.166 5.193 3.687 7 HG21 THR 33 HG23 THR 33 1.775 4.469 3.699 No H/Q in entry = 7 In of MODEL 33 1 H GLY 34 H GLY 34 0.921 0.372 5.381 2 HA3 GLY 34 HA2 GLY 34 -0.224 -1.181 6.643 3 HA2 GLY 34 HA3 GLY 34 0.804 -0.577 7.932 No H/Q in entry = 3 In of MODEL 33 1 H ARG 35 H ARG 35 -2.062 0.653 6.179 2 HA ARG 35 HA ARG 35 -3.727 0.525 8.473 3 HB2 ARG 35 HB2 ARG 35 -2.252 2.420 9.119 4 HB3 ARG 35 HB3 ARG 35 -2.800 3.291 7.693 5 HG2 ARG 35 HG2 ARG 35 -5.172 2.727 8.798 6 HG3 ARG 35 HG3 ARG 35 -4.174 2.782 10.252 7 HD2 ARG 35 HD2 ARG 35 -3.816 5.006 10.083 8 HD3 ARG 35 HD3 ARG 35 -3.749 4.967 8.321 9 HE ARG 35 HE ARG 35 -5.941 5.572 8.293 10 HH11 ARG 35 HH11 ARG 35 -5.261 4.108 11.387 11 HH12 ARG 35 HH12 ARG 35 -6.840 4.423 12.024 12 HH21 ARG 35 HH21 ARG 35 -8.019 5.988 9.130 13 HH22 ARG 35 HH22 ARG 35 -8.406 5.490 10.743 No H/Q in entry = 13 In of MODEL 33 1 H SER 36 H SER 36 -3.121 2.096 5.366 2 HA SER 36 HA SER 36 -5.945 1.633 4.690 3 HB2 SER 36 HB2 SER 36 -4.430 4.190 4.601 4 HB3 SER 36 HB3 SER 36 -5.525 3.860 3.258 5 HG SER 36 HG SER 36 -6.276 3.705 5.988 No H/Q in entry = 5 In of MODEL 33 1 H CYS 37 H CYS 37 -6.360 1.648 2.341 2 HA CYS 37 HA CYS 37 -4.310 0.139 0.978 3 HB2 CYS 37 HB2 CYS 37 -7.165 0.839 0.369 4 HB3 CYS 37 HB3 CYS 37 -6.125 0.160 -0.879 No H/Q in entry = 4 In of MODEL 33 1 H GLU 38 H GLU 38 -5.358 3.404 1.086 2 HA GLU 38 HA GLU 38 -4.665 4.223 -1.526 3 HB2 GLU 38 HB2 GLU 38 -4.770 5.762 1.072 4 HB3 GLU 38 HB3 GLU 38 -4.529 6.508 -0.501 5 HG2 GLU 38 HG2 GLU 38 -6.738 5.251 -1.105 6 HG3 GLU 38 HG3 GLU 38 -6.966 5.239 0.643 No H/Q in entry = 6 In of MODEL 33 1 H CYS 39 H CYS 39 -2.772 4.899 -2.414 2 HA CYS 39 HA CYS 39 -0.359 4.497 -0.786 3 HB2 CYS 39 HB2 CYS 39 -0.885 4.232 -3.735 4 HB3 CYS 39 HB3 CYS 39 0.753 4.392 -3.111 No H/Q in entry = 4 In of MODEL 33 1 HA PRO 40 HA PRO 40 0.314 8.903 -0.785 2 HB2 PRO 40 HB2 PRO 40 3.170 8.083 -0.626 3 HB3 PRO 40 HB3 PRO 40 2.253 9.176 0.417 4 HG2 PRO 40 HG2 PRO 40 2.890 6.724 1.240 5 HG3 PRO 40 HG3 PRO 40 1.317 7.440 1.636 6 HD2 PRO 40 HD2 PRO 40 2.000 5.367 -0.404 7 HD3 PRO 40 HD3 PRO 40 0.562 5.506 0.629 No H/Q in entry = 7 In of MODEL 33 1 H SER 41 H SER 41 1.973 10.433 -1.884 2 HA SER 41 HA SER 41 2.263 9.548 -4.677 3 HB2 SER 41 HB2 SER 41 0.731 11.409 -4.481 4 HB3 SER 41 HB3 SER 41 1.898 12.323 -3.526 5 HG SER 41 HG SER 41 1.922 11.723 -6.273 No H/Q in entry = 5 In of MODEL 33 1 H TYR 42 H TYR 42 4.197 9.042 -2.558 2 HA TYR 42 HA TYR 42 6.538 9.969 -3.934 3 HB2 TYR 42 HB2 TYR 42 7.564 11.172 -2.113 4 HB3 TYR 42 HB3 TYR 42 5.997 11.900 -2.446 5 HD1 TYR 42 HD1 TYR 42 4.268 11.908 -0.799 6 HD2 TYR 42 HD2 TYR 42 7.870 9.757 -0.099 7 HE1 TYR 42 HE1 TYR 42 3.640 11.638 1.563 8 HE2 TYR 42 HE2 TYR 42 7.254 9.480 2.264 9 HH TYR 42 HH TYR 42 4.535 9.594 3.483 No H/Q in entry = 9 In of MODEL 33 1 HA PRO 43 HA PRO 43 7.943 6.106 -2.306 2 HB2 PRO 43 HB2 PRO 43 10.583 6.301 -2.780 3 HB3 PRO 43 HB3 PRO 43 9.408 6.145 -4.092 4 HG2 PRO 43 HG2 PRO 43 10.769 8.603 -3.052 5 HG3 PRO 43 HG3 PRO 43 10.487 8.107 -4.732 6 HD2 PRO 43 HD2 PRO 43 8.927 9.922 -3.424 7 HD3 PRO 43 HD3 PRO 43 8.323 8.877 -4.725 No H/Q in entry = 7 In of MODEL 33 1 H GLY 44 H GLY 44 8.953 5.170 -0.516 2 HA3 GLY 44 HA2 GLY 44 9.236 6.862 1.762 3 HA2 GLY 44 HA3 GLY 44 9.535 5.132 1.711 No H/Q in entry = 3 In of MODEL 33 1 H ASN 45 H ASN 45 11.198 6.330 3.278 2 HA ASN 45 HA ASN 45 13.339 7.008 3.711 3 HB2 ASN 45 HB2 ASN 45 15.039 5.565 2.733 4 HB3 ASN 45 HB3 ASN 45 13.613 4.620 3.151 5 HD21 ASN 45 HD21 ASN 45 15.709 5.652 0.663 6 HD22 ASN 45 HD22 ASN 45 14.943 4.819 -0.642 No H/Q in entry = 6 In of MODEL 33 1 H GLY 46 H GLY 46 11.977 8.735 1.869 2 HA3 GLY 46 HA2 GLY 46 13.487 10.700 1.185 3 HA2 GLY 46 HA3 GLY 46 14.150 9.536 0.048 No H/Q in entry = 3 In of MODEL 34 1 H1 ALA 1 H1 ALA 1 -18.427 -3.568 10.483 2 H2 ALA 1 H3 ALA 1 -18.843 -2.267 9.449 3 H3 ALA 1 H2 ALA 1 -20.063 -3.065 10.355 4 HA ALA 1 HA ALA 1 -19.977 -4.939 9.096 5 HB1 ALA 1 HB1 ALA 1 -20.481 -4.195 6.917 6 HB3 ALA 1 HB2 ALA 1 -19.418 -2.796 7.064 7 HB2 ALA 1 HB3 ALA 1 -20.918 -2.864 7.988 No H/Q in entry = 7 In of MODEL 34 1 H MET 2 H MET 2 -17.096 -2.994 8.735 2 HA MET 2 HA MET 2 -14.970 -3.494 8.103 3 HB2 MET 2 HB2 MET 2 -15.924 -6.313 8.629 4 HB3 MET 2 HB3 MET 2 -14.247 -5.871 8.339 5 HG2 MET 2 HG2 MET 2 -14.749 -4.198 10.337 6 HG3 MET 2 HG3 MET 2 -15.945 -5.433 10.722 7 HE1 MET 2 HE1 MET 2 -15.408 -6.149 12.646 8 HE3 MET 2 HE2 MET 2 -13.808 -5.813 13.307 9 HE2 MET 2 HE3 MET 2 -14.277 -7.472 12.934 No H/Q in entry = 9 In of MODEL 34 1 H ASP 3 H ASP 3 -14.537 -3.026 6.050 2 HA ASP 3 HA ASP 3 -15.240 -5.010 3.997 3 HB2 ASP 3 HB2 ASP 3 -16.622 -2.744 4.116 4 HB3 ASP 3 HB3 ASP 3 -15.220 -2.121 3.251 No H/Q in entry = 4 In of MODEL 34 1 H CYS 4 H CYS 4 -13.834 -5.073 2.172 2 HA CYS 4 HA CYS 4 -11.094 -4.527 2.861 3 HB2 CYS 4 HB2 CYS 4 -11.996 -5.475 0.158 4 HB3 CYS 4 HB3 CYS 4 -10.501 -5.834 1.012 No H/Q in entry = 4 In of MODEL 34 1 H THR 5 H THR 5 -9.642 -3.220 1.713 2 HA THR 5 HA THR 5 -10.916 -1.061 0.168 3 HB THR 5 HB THR 5 -8.369 -0.954 1.789 4 HG1 THR 5 HG1 THR 5 -9.842 -0.872 3.315 5 HG22 THR 5 HG21 THR 5 -8.610 1.493 1.561 6 HG21 THR 5 HG22 THR 5 -9.905 1.221 0.394 7 HG23 THR 5 HG23 THR 5 -8.267 0.676 0.037 No H/Q in entry = 7 In of MODEL 34 1 H THR 6 H THR 6 -10.569 -2.915 -1.487 2 HA THR 6 HA THR 6 -8.232 -3.790 -2.521 3 HB THR 6 HB THR 6 -9.448 -3.384 -4.839 4 HG1 THR 6 HG1 THR 6 -11.708 -3.207 -4.474 5 HG22 THR 6 HG21 THR 6 -11.221 -5.167 -3.550 6 HG21 THR 6 HG22 THR 6 -9.614 -5.407 -2.864 7 HG23 THR 6 HG23 THR 6 -9.859 -5.537 -4.606 No H/Q in entry = 7 In of MODEL 34 1 H GLY 7 H GLY 7 -6.403 -2.852 -3.079 2 HA3 GLY 7 HA2 GLY 7 -6.372 -0.555 -4.823 3 HA2 GLY 7 HA3 GLY 7 -5.796 -0.212 -3.199 No H/Q in entry = 3 In of MODEL 34 1 HA PRO 8 HA PRO 8 -2.216 -1.766 -5.729 2 HB2 PRO 8 HB2 PRO 8 -0.524 0.269 -5.204 3 HB3 PRO 8 HB3 PRO 8 -1.726 0.351 -6.498 4 HG2 PRO 8 HG2 PRO 8 -1.832 1.506 -3.738 5 HG3 PRO 8 HG3 PRO 8 -2.309 2.243 -5.278 6 HD2 PRO 8 HD2 PRO 8 -4.090 1.143 -3.537 7 HD3 PRO 8 HD3 PRO 8 -4.351 1.190 -5.292 No H/Q in entry = 7 In of MODEL 34 1 H CYS 9 H CYS 9 -2.827 -1.021 -2.456 2 HA CYS 9 HA CYS 9 -0.342 -2.385 -1.650 3 HB2 CYS 9 HB2 CYS 9 -0.393 -0.049 -0.902 4 HB3 CYS 9 HB3 CYS 9 -1.929 -0.336 -0.092 No H/Q in entry = 4 In of MODEL 34 1 H CYS 10 H CYS 10 -3.795 -2.348 -1.452 2 HA CYS 10 HA CYS 10 -4.212 -3.858 0.855 3 HB2 CYS 10 HB2 CYS 10 -5.803 -2.831 -1.186 4 HB3 CYS 10 HB3 CYS 10 -6.060 -4.570 -1.274 No H/Q in entry = 4 In of MODEL 34 1 H ARG 11 H ARG 11 -4.177 -5.990 1.330 2 HA ARG 11 HA ARG 11 -3.305 -7.832 -0.799 3 HB2 ARG 11 HB2 ARG 11 -1.483 -7.394 0.780 4 HB3 ARG 11 HB3 ARG 11 -2.519 -7.860 2.122 5 HG2 ARG 11 HG2 ARG 11 -2.410 -10.098 1.610 6 HG3 ARG 11 HG3 ARG 11 -2.031 -9.799 -0.088 7 HD2 ARG 11 HD2 ARG 11 0.203 -9.208 0.419 8 HD3 ARG 11 HD3 ARG 11 -0.141 -9.103 2.145 9 HE ARG 11 HE ARG 11 -0.664 -11.715 1.206 10 HH11 ARG 11 HH11 ARG 11 1.985 -9.567 1.945 11 HH12 ARG 11 HH12 ARG 11 3.085 -10.850 2.321 12 HH21 ARG 11 HH21 ARG 11 0.781 -13.405 1.701 13 HH22 ARG 11 HH22 ARG 11 2.402 -13.029 2.182 No H/Q in entry = 13 In of MODEL 34 1 H GLN 12 H GLN 12 -5.325 -8.636 -1.269 2 HA GLN 12 HA GLN 12 -6.974 -10.209 -1.101 3 HB2 GLN 12 HB2 GLN 12 -5.249 -11.263 0.595 4 HB3 GLN 12 HB3 GLN 12 -6.427 -10.730 1.787 5 HG2 GLN 12 HG2 GLN 12 -8.161 -11.985 0.453 6 HG3 GLN 12 HG3 GLN 12 -6.822 -12.684 -0.457 7 HE21 GLN 12 HE21 GLN 12 -7.204 -14.764 0.226 8 HE22 GLN 12 HE22 GLN 12 -6.920 -15.288 1.847 No H/Q in entry = 8 In of MODEL 34 1 H CYS 13 H CYS 13 -6.678 -8.531 2.019 2 HA CYS 13 HA CYS 13 -8.951 -6.922 1.641 3 HB2 CYS 13 HB2 CYS 13 -10.077 -9.146 1.871 4 HB3 CYS 13 HB3 CYS 13 -9.416 -9.262 3.499 No H/Q in entry = 4 In of MODEL 34 1 H LYS 14 H LYS 14 -6.229 -6.766 2.654 2 HA LYS 14 HA LYS 14 -6.765 -5.206 4.996 3 HB2 LYS 14 HB2 LYS 14 -5.347 -7.843 5.209 4 HB3 LYS 14 HB3 LYS 14 -4.930 -6.523 6.294 5 HG2 LYS 14 HG2 LYS 14 -7.456 -6.423 6.789 6 HG3 LYS 14 HG3 LYS 14 -7.501 -8.033 6.067 7 HD2 LYS 14 HD2 LYS 14 -5.817 -8.795 7.679 8 HD3 LYS 14 HD3 LYS 14 -5.791 -7.187 8.406 9 HE2 LYS 14 HE2 LYS 14 -8.022 -7.399 9.174 10 HE3 LYS 14 HE3 LYS 14 -8.297 -8.837 8.192 11 HZ2 LYS 14 HZ1 LYS 14 -7.953 -9.374 10.533 12 HZ1 LYS 14 HZ2 LYS 14 -6.418 -8.666 10.486 13 HZ3 LYS 14 HZ3 LYS 14 -6.739 -10.048 9.565 No H/Q in entry = 13 In of MODEL 34 1 H LEU 15 H LEU 15 -5.587 -3.448 4.681 2 HA LEU 15 HA LEU 15 -3.675 -3.023 2.780 3 HB2 LEU 15 HB2 LEU 15 -2.824 -1.189 4.375 4 HB3 LEU 15 HB3 LEU 15 -4.478 -1.104 3.800 5 HG LEU 15 HG LEU 15 -4.587 -2.572 6.196 6 HD13 LEU 15 HD11 LEU 15 -3.239 -1.635 7.728 7 HD12 LEU 15 HD12 LEU 15 -3.333 -0.037 6.989 8 HD11 LEU 15 HD13 LEU 15 -2.236 -1.250 6.330 9 HD23 LEU 15 HD21 LEU 15 -5.201 0.341 6.111 10 HD22 LEU 15 HD22 LEU 15 -6.132 -0.990 6.799 11 HD21 LEU 15 HD23 LEU 15 -6.092 -0.752 5.052 No H/Q in entry = 11 In of MODEL 34 1 H LYS 16 H LYS 16 -1.737 -3.850 2.420 2 HA LYS 16 HA LYS 16 -0.411 -5.673 3.948 3 HB2 LYS 16 HB2 LYS 16 0.552 -3.714 1.897 4 HB3 LYS 16 HB3 LYS 16 1.712 -4.732 2.737 5 HG2 LYS 16 HG2 LYS 16 0.418 -6.719 1.991 6 HG3 LYS 16 HG3 LYS 16 -0.595 -5.637 1.033 7 HD2 LYS 16 HD2 LYS 16 1.761 -4.830 0.131 8 HD3 LYS 16 HD3 LYS 16 2.234 -6.456 0.627 9 HE2 LYS 16 HE2 LYS 16 0.744 -7.469 -0.861 10 HE3 LYS 16 HE3 LYS 16 -0.196 -5.992 -1.067 11 HZ1 LYS 16 HZ1 LYS 16 1.889 -5.047 -2.115 12 HZ3 LYS 16 HZ2 LYS 16 1.053 -6.211 -3.014 13 HZ2 LYS 16 HZ3 LYS 16 2.464 -6.637 -2.186 No H/Q in entry = 13 In of MODEL 34 1 HA PRO 17 HA PRO 17 1.666 -3.760 7.326 2 HB2 PRO 17 HB2 PRO 17 4.309 -4.746 6.505 3 HB3 PRO 17 HB3 PRO 17 3.343 -5.172 7.919 4 HG2 PRO 17 HG2 PRO 17 3.720 -6.876 5.866 5 HG3 PRO 17 HG3 PRO 17 2.223 -6.849 6.815 6 HD2 PRO 17 HD2 PRO 17 2.775 -5.716 4.103 7 HD3 PRO 17 HD3 PRO 17 1.319 -6.533 4.710 No H/Q in entry = 7 In of MODEL 34 1 H ALA 18 H ALA 18 2.732 -1.914 7.912 2 HA ALA 18 HA ALA 18 3.293 0.018 5.962 3 HB2 ALA 18 HB1 ALA 18 3.898 1.446 7.723 4 HB1 ALA 18 HB2 ALA 18 4.415 0.107 8.747 5 HB3 ALA 18 HB3 ALA 18 2.700 0.358 8.424 No H/Q in entry = 5 In of MODEL 34 1 H GLY 19 H GLY 19 5.318 1.035 5.423 2 HA3 GLY 19 HA2 GLY 19 7.534 1.040 4.814 3 HA2 GLY 19 HA3 GLY 19 7.827 -0.069 6.145 No H/Q in entry = 3 In of MODEL 34 1 H THR 20 H THR 20 5.473 -1.038 3.839 2 HA THR 20 HA THR 20 7.428 -2.874 2.619 3 HB THR 20 HB THR 20 4.490 -3.352 3.167 4 HG1 THR 20 HG1 THR 20 5.405 -3.697 5.065 5 HG22 THR 20 HG21 THR 20 6.307 -5.572 2.474 6 HG21 THR 20 HG22 THR 20 5.775 -4.522 1.161 7 HG23 THR 20 HG23 THR 20 4.585 -5.364 2.154 No H/Q in entry = 7 In of MODEL 34 1 H THR 21 H THR 21 7.700 -2.647 0.497 2 HA THR 21 HA THR 21 6.540 -0.693 -1.050 3 HB THR 21 HB THR 21 7.162 -2.851 -2.795 4 HG1 THR 21 HG1 THR 21 9.176 -3.456 -1.992 5 HG23 THR 21 HG21 THR 21 8.070 -1.055 -3.716 6 HG22 THR 21 HG22 THR 21 9.433 -1.311 -2.626 7 HG21 THR 21 HG23 THR 21 8.138 -0.201 -2.175 No H/Q in entry = 7 In of MODEL 34 1 H CYS 22 H CYS 22 4.604 -0.393 -1.895 2 HA CYS 22 HA CYS 22 2.814 -2.714 -2.139 3 HB2 CYS 22 HB2 CYS 22 0.964 -1.059 -1.963 4 HB3 CYS 22 HB3 CYS 22 1.988 -1.112 -0.532 No H/Q in entry = 4 In of MODEL 34 1 H TRP 23 H TRP 23 4.016 0.165 -3.764 2 HA TRP 23 HA TRP 23 2.511 -0.564 -6.165 3 HB2 TRP 23 HB2 TRP 23 2.786 1.865 -5.061 4 HB3 TRP 23 HB3 TRP 23 4.178 1.888 -6.137 5 HD1 TRP 23 HD1 TRP 23 1.848 -0.133 -7.954 6 HE1 TRP 23 HE1 TRP 23 0.467 1.240 -9.636 7 HE3 TRP 23 HE3 TRP 23 2.804 4.540 -6.147 8 HZ2 TRP 23 HZ2 TRP 23 -0.133 3.953 -10.129 9 HZ3 TRP 23 HZ3 TRP 23 1.795 6.477 -7.281 10 HH2 TRP 23 HH2 TRP 23 0.358 6.186 -9.234 No H/Q in entry = 10 In of MODEL 34 1 H LYS 24 H LYS 24 5.724 0.880 -5.730 2 HA LYS 24 HA LYS 24 7.739 0.425 -6.689 3 HB2 LYS 24 HB2 LYS 24 7.417 -1.727 -5.537 4 HB3 LYS 24 HB3 LYS 24 6.610 -2.358 -6.966 5 HG2 LYS 24 HG2 LYS 24 9.064 -1.358 -7.866 6 HG3 LYS 24 HG3 LYS 24 9.414 -2.216 -6.364 7 HD2 LYS 24 HD2 LYS 24 8.066 -4.140 -7.294 8 HD3 LYS 24 HD3 LYS 24 8.068 -3.284 -8.837 9 HE2 LYS 24 HE2 LYS 24 9.938 -4.499 -9.190 10 HE3 LYS 24 HE3 LYS 24 10.692 -3.203 -8.263 11 HZ3 LYS 24 HZ1 LYS 24 10.515 -4.535 -6.278 12 HZ2 LYS 24 HZ2 LYS 24 11.330 -5.413 -7.472 13 HZ1 LYS 24 HZ3 LYS 24 9.713 -5.764 -7.121 No H/Q in entry = 13 In of MODEL 34 1 H THR 25 H THR 25 5.694 1.485 -8.337 2 HA THR 25 HA THR 25 5.451 0.173 -10.815 3 HB THR 25 HB THR 25 5.450 3.086 -11.011 4 HG1 THR 25 HG1 THR 25 3.859 1.844 -9.024 5 HG21 THR 25 HG21 THR 25 3.416 0.925 -11.419 6 HG23 THR 25 HG22 THR 25 4.213 1.934 -12.627 7 HG22 THR 25 HG23 THR 25 3.017 2.638 -11.539 No H/Q in entry = 7 In of MODEL 34 1 H SER 26 H SER 26 6.276 1.328 -12.890 2 HA SER 26 HA SER 26 9.088 0.997 -12.955 3 HB2 SER 26 HB2 SER 26 7.193 2.156 -15.011 4 HB3 SER 26 HB3 SER 26 8.887 1.770 -15.318 5 HG SER 26 HG SER 26 8.305 -0.420 -14.615 No H/Q in entry = 5 In of MODEL 34 1 H VAL 27 H VAL 27 7.014 3.781 -12.607 2 HA VAL 27 HA VAL 27 9.394 5.442 -12.204 3 HB VAL 27 HB VAL 27 8.607 5.865 -14.506 4 HG12 VAL 27 HG11 VAL 27 6.438 7.109 -14.765 5 HG11 VAL 27 HG12 VAL 27 6.047 6.623 -13.116 6 HG13 VAL 27 HG13 VAL 27 6.283 5.399 -14.364 7 HG22 VAL 27 HG21 VAL 27 9.513 7.853 -14.084 8 HG21 VAL 27 HG22 VAL 27 8.945 7.821 -12.415 9 HG23 VAL 27 HG23 VAL 27 7.897 8.441 -13.691 No H/Q in entry = 9 In of MODEL 34 1 H SER 28 H SER 28 7.738 4.264 -10.257 2 HA SER 28 HA SER 28 6.714 6.681 -8.973 3 HB2 SER 28 HB2 SER 28 5.023 4.697 -10.055 4 HB3 SER 28 HB3 SER 28 4.980 4.483 -8.305 5 HG SER 28 HG SER 28 3.870 6.423 -9.821 No H/Q in entry = 5 In of MODEL 34 1 H SER 29 H SER 29 6.524 3.248 -8.147 2 HA SER 29 HA SER 29 7.189 2.090 -6.310 3 HB2 SER 29 HB2 SER 29 9.570 3.895 -6.737 4 HB3 SER 29 HB3 SER 29 9.553 2.618 -5.521 5 HG SER 29 HG SER 29 10.123 1.360 -7.095 No H/Q in entry = 5 In of MODEL 34 1 H HIS 30 H HIS 30 5.742 2.557 -4.754 2 HA HIS 30 HA HIS 30 6.508 4.646 -2.833 3 HB2 HIS 30 HB2 HIS 30 3.668 4.012 -3.657 4 HB3 HIS 30 HB3 HIS 30 4.190 5.283 -2.552 5 HD1 HIS 30 HD1 HIS 30 3.912 7.461 -3.688 6 HD2 HIS 30 HD2 HIS 30 5.289 4.527 -6.289 7 HE1 HIS 30 HE1 HIS 30 4.286 8.631 -5.882 8 HE2 HIS 30 HE2 HIS 30 5.282 6.876 -7.381 No H/Q in entry = 8 In of MODEL 34 1 H TYR 31 H TYR 31 6.529 4.023 -0.760 2 HA TYR 31 HA TYR 31 5.909 1.259 -0.145 3 HB2 TYR 31 HB2 TYR 31 7.400 3.467 1.188 4 HB3 TYR 31 HB3 TYR 31 6.732 2.201 2.212 5 HD1 TYR 31 HD1 TYR 31 8.370 2.144 -1.150 6 HD2 TYR 31 HD2 TYR 31 8.418 0.777 2.877 7 HE1 TYR 31 HE1 TYR 31 10.306 0.718 -1.664 8 HE2 TYR 31 HE2 TYR 31 10.353 -0.653 2.376 9 HH TYR 31 HH TYR 31 12.156 -0.366 -0.500 No H/Q in entry = 9 In of MODEL 34 1 H CYS 32 H CYS 32 4.675 0.697 1.814 2 HA CYS 32 HA CYS 32 2.309 2.405 2.029 3 HB2 CYS 32 HB2 CYS 32 2.583 -0.337 1.714 4 HB3 CYS 32 HB3 CYS 32 2.171 -0.158 3.416 No H/Q in entry = 4 In of MODEL 34 1 H THR 33 H THR 33 1.273 2.572 4.188 2 HA THR 33 HA THR 33 3.314 2.785 6.304 3 HB THR 33 HB THR 33 2.303 4.759 7.106 4 HG1 THR 33 HG1 THR 33 0.263 5.217 6.839 5 HG21 THR 33 HG21 THR 33 2.082 4.925 4.110 6 HG23 THR 33 HG22 THR 33 3.538 5.214 5.063 7 HG22 THR 33 HG23 THR 33 2.150 6.290 5.224 No H/Q in entry = 7 In of MODEL 34 1 H GLY 34 H GLY 34 1.313 0.613 5.550 2 HA3 GLY 34 HA2 GLY 34 -0.154 -0.814 6.604 3 HA2 GLY 34 HA3 GLY 34 0.779 -0.420 8.039 No H/Q in entry = 3 In of MODEL 34 1 H ARG 35 H ARG 35 -1.013 2.044 6.353 2 HA ARG 35 HA ARG 35 -2.923 2.111 8.596 3 HB2 ARG 35 HB2 ARG 35 -1.552 4.273 7.054 4 HB3 ARG 35 HB3 ARG 35 -3.145 4.592 7.727 5 HG2 ARG 35 HG2 ARG 35 -1.166 3.396 9.560 6 HG3 ARG 35 HG3 ARG 35 -0.867 5.058 9.046 7 HD2 ARG 35 HD2 ARG 35 -3.077 5.715 9.810 8 HD3 ARG 35 HD3 ARG 35 -3.437 4.049 10.261 9 HE ARG 35 HE ARG 35 -1.207 4.608 11.687 10 HH11 ARG 35 HH11 ARG 35 -4.281 6.223 11.332 11 HH12 ARG 35 HH12 ARG 35 -4.254 6.894 12.929 12 HH21 ARG 35 HH21 ARG 35 -1.170 5.490 13.787 13 HH22 ARG 35 HH22 ARG 35 -2.488 6.478 14.322 No H/Q in entry = 13 In of MODEL 34 1 H SER 36 H SER 36 -2.531 2.396 5.120 2 HA SER 36 HA SER 36 -5.387 1.835 4.800 3 HB2 SER 36 HB2 SER 36 -3.920 3.986 3.252 4 HB3 SER 36 HB3 SER 36 -5.600 3.503 3.020 5 HG SER 36 HG SER 36 -4.469 5.096 4.963 No H/Q in entry = 5 In of MODEL 34 1 H CYS 37 H CYS 37 -5.846 1.313 2.399 2 HA CYS 37 HA CYS 37 -3.827 -0.619 1.576 3 HB2 CYS 37 HB2 CYS 37 -6.726 -0.203 0.943 4 HB3 CYS 37 HB3 CYS 37 -5.730 -1.183 -0.127 No H/Q in entry = 4 In of MODEL 34 1 H GLU 38 H GLU 38 -4.086 2.512 1.048 2 HA GLU 38 HA GLU 38 -3.562 2.381 -1.841 3 HB2 GLU 38 HB2 GLU 38 -5.269 4.026 -0.566 4 HB3 GLU 38 HB3 GLU 38 -3.812 5.007 -0.486 5 HG2 GLU 38 HG2 GLU 38 -4.436 5.752 -2.488 6 HG3 GLU 38 HG3 GLU 38 -3.806 4.221 -3.092 No H/Q in entry = 6 In of MODEL 34 1 H CYS 39 H CYS 39 -1.804 3.712 -2.688 2 HA CYS 39 HA CYS 39 0.474 3.727 -0.836 3 HB2 CYS 39 HB2 CYS 39 0.473 3.751 -3.861 4 HB3 CYS 39 HB3 CYS 39 1.894 3.637 -2.828 No H/Q in entry = 4 In of MODEL 34 1 HA PRO 40 HA PRO 40 0.478 8.165 -0.694 2 HB2 PRO 40 HB2 PRO 40 3.431 7.838 -0.558 3 HB3 PRO 40 HB3 PRO 40 2.344 8.711 0.528 4 HG2 PRO 40 HG2 PRO 40 3.394 6.370 1.245 5 HG3 PRO 40 HG3 PRO 40 1.723 6.789 1.665 6 HD2 PRO 40 HD2 PRO 40 2.742 4.955 -0.461 7 HD3 PRO 40 HD3 PRO 40 1.306 4.801 0.572 No H/Q in entry = 7 In of MODEL 34 1 H SER 41 H SER 41 1.833 10.006 -1.721 2 HA SER 41 HA SER 41 2.151 9.348 -4.563 3 HB2 SER 41 HB2 SER 41 0.525 11.163 -3.748 4 HB3 SER 41 HB3 SER 41 1.962 12.130 -3.417 5 HG SER 41 HG SER 41 2.468 12.102 -5.572 No H/Q in entry = 5 In of MODEL 34 1 H TYR 42 H TYR 42 4.196 8.945 -2.413 2 HA TYR 42 HA TYR 42 6.396 10.188 -3.847 3 HB2 TYR 42 HB2 TYR 42 7.437 11.128 -1.874 4 HB3 TYR 42 HB3 TYR 42 5.816 11.794 -2.039 5 HD1 TYR 42 HD1 TYR 42 3.999 10.991 -0.533 6 HD2 TYR 42 HD2 TYR 42 8.058 9.848 0.030 7 HE1 TYR 42 HE1 TYR 42 3.477 10.291 1.767 8 HE2 TYR 42 HE2 TYR 42 7.548 9.144 2.330 9 HH TYR 42 HH TYR 42 5.537 9.933 4.092 No H/Q in entry = 9 In of MODEL 34 1 HA PRO 43 HA PRO 43 8.217 6.248 -3.026 2 HB2 PRO 43 HB2 PRO 43 10.833 6.819 -3.387 3 HB3 PRO 43 HB3 PRO 43 9.683 6.761 -4.728 4 HG2 PRO 43 HG2 PRO 43 10.747 9.137 -3.246 5 HG3 PRO 43 HG3 PRO 43 10.521 8.918 -4.992 6 HD2 PRO 43 HD2 PRO 43 8.765 10.290 -3.440 7 HD3 PRO 43 HD3 PRO 43 8.269 9.387 -4.885 No H/Q in entry = 7 In of MODEL 34 1 H GLY 44 H GLY 44 10.525 5.550 -1.873 2 HA3 GLY 44 HA2 GLY 44 11.829 5.644 0.080 3 HA2 GLY 44 HA3 GLY 44 10.810 6.947 0.673 No H/Q in entry = 3 In of MODEL 34 1 H ASN 45 H ASN 45 10.519 6.005 2.693 2 HA ASN 45 HA ASN 45 9.255 3.374 2.809 3 HB2 ASN 45 HB2 ASN 45 10.053 5.141 5.126 4 HB3 ASN 45 HB3 ASN 45 9.697 3.417 5.166 5 HD21 ASN 45 HD21 ASN 45 12.037 4.502 6.182 6 HD22 ASN 45 HD22 ASN 45 13.368 3.957 5.224 No H/Q in entry = 6 In of MODEL 34 1 H GLY 46 H GLY 46 8.643 6.724 3.819 2 HA3 GLY 46 HA2 GLY 46 6.136 6.310 4.997 3 HA2 GLY 46 HA3 GLY 46 6.689 7.826 4.301 No H/Q in entry = 3 In of MODEL 35 1 H1 ALA 1 H2 ALA 1 -14.627 -2.663 0.580 2 H2 ALA 1 H1 ALA 1 -15.332 -2.766 -0.982 3 H3 ALA 1 H3 ALA 1 -14.312 -1.446 -0.588 4 HA ALA 1 HA ALA 1 -15.832 -0.461 0.735 5 HB3 ALA 1 HB1 ALA 1 -16.738 -0.002 -1.301 6 HB1 ALA 1 HB2 ALA 1 -18.092 -0.878 -0.587 7 HB2 ALA 1 HB3 ALA 1 -16.995 -1.702 -1.696 No H/Q in entry = 7 In of MODEL 35 1 H MET 2 H MET 2 -17.555 -3.451 -0.166 2 HA MET 2 HA MET 2 -19.163 -3.478 2.145 3 HB2 MET 2 HB2 MET 2 -18.428 -5.855 0.432 4 HB3 MET 2 HB3 MET 2 -19.849 -5.685 1.453 5 HG2 MET 2 HG2 MET 2 -19.514 -3.616 -0.608 6 HG3 MET 2 HG3 MET 2 -19.827 -5.246 -1.201 7 HE1 MET 2 HE1 MET 2 -21.791 -4.516 -2.370 8 HE3 MET 2 HE2 MET 2 -23.398 -4.433 -1.648 9 HE2 MET 2 HE3 MET 2 -22.485 -5.942 -1.598 No H/Q in entry = 9 In of MODEL 35 1 H ASP 3 H ASP 3 -16.604 -5.816 1.297 2 HA ASP 3 HA ASP 3 -15.832 -5.878 4.132 3 HB2 ASP 3 HB2 ASP 3 -16.090 -8.322 2.367 4 HB3 ASP 3 HB3 ASP 3 -15.611 -8.300 4.061 No H/Q in entry = 4 In of MODEL 35 1 H CYS 4 H CYS 4 -13.655 -6.608 4.527 2 HA CYS 4 HA CYS 4 -11.411 -6.603 4.160 3 HB2 CYS 4 HB2 CYS 4 -12.318 -7.464 1.410 4 HB3 CYS 4 HB3 CYS 4 -10.628 -7.394 1.895 No H/Q in entry = 4 In of MODEL 35 1 H THR 5 H THR 5 -9.755 -5.234 3.486 2 HA THR 5 HA THR 5 -10.670 -2.704 2.381 3 HB THR 5 HB THR 5 -7.837 -3.187 3.196 4 HG1 THR 5 HG1 THR 5 -9.962 -2.819 5.035 5 HG23 THR 5 HG21 THR 5 -7.735 -0.978 3.611 6 HG22 THR 5 HG22 THR 5 -9.402 -0.894 4.182 7 HG21 THR 5 HG23 THR 5 -9.063 -0.938 2.451 No H/Q in entry = 7 In of MODEL 35 1 H THR 6 H THR 6 -10.703 -2.546 0.231 2 HA THR 6 HA THR 6 -8.680 -3.943 -1.350 3 HB THR 6 HB THR 6 -10.302 -2.755 -3.186 4 HG1 THR 6 HG1 THR 6 -11.987 -3.431 -1.014 5 HG23 THR 6 HG21 THR 6 -10.667 -4.857 -3.747 6 HG22 THR 6 HG22 THR 6 -11.636 -5.119 -2.298 7 HG21 THR 6 HG23 THR 6 -9.889 -5.358 -2.245 No H/Q in entry = 7 In of MODEL 35 1 H GLY 7 H GLY 7 -7.466 -2.867 -2.984 2 HA3 GLY 7 HA2 GLY 7 -7.297 -0.385 -3.867 3 HA2 GLY 7 HA3 GLY 7 -6.775 -0.135 -2.208 No H/Q in entry = 3 In of MODEL 35 1 HA PRO 8 HA PRO 8 -3.017 -1.194 -4.688 2 HB2 PRO 8 HB2 PRO 8 -1.494 0.889 -3.952 3 HB3 PRO 8 HB3 PRO 8 -2.714 1.035 -5.223 4 HG2 PRO 8 HG2 PRO 8 -2.868 1.856 -2.347 5 HG3 PRO 8 HG3 PRO 8 -3.413 2.730 -3.791 6 HD2 PRO 8 HD2 PRO 8 -5.080 1.284 -2.170 7 HD3 PRO 8 HD3 PRO 8 -5.388 1.572 -3.893 No H/Q in entry = 7 In of MODEL 35 1 H CYS 9 H CYS 9 -3.486 -0.357 -1.309 2 HA CYS 9 HA CYS 9 -1.101 -1.953 -0.629 3 HB2 CYS 9 HB2 CYS 9 -0.916 0.375 0.115 4 HB3 CYS 9 HB3 CYS 9 -2.433 0.225 0.993 No H/Q in entry = 4 In of MODEL 35 1 H CYS 10 H CYS 10 -2.708 -3.758 -0.997 2 HA CYS 10 HA CYS 10 -3.767 -4.544 1.593 3 HB2 CYS 10 HB2 CYS 10 -5.633 -5.136 -0.623 4 HB3 CYS 10 HB3 CYS 10 -5.969 -4.717 1.052 No H/Q in entry = 4 In of MODEL 35 1 H ARG 11 H ARG 11 -3.019 -6.512 1.989 2 HA ARG 11 HA ARG 11 -1.682 -8.096 0.116 3 HB2 ARG 11 HB2 ARG 11 -2.668 -8.477 2.891 4 HB3 ARG 11 HB3 ARG 11 -2.282 -9.930 1.980 5 HG2 ARG 11 HG2 ARG 11 -0.263 -7.787 1.894 6 HG3 ARG 11 HG3 ARG 11 -0.501 -8.571 3.457 7 HD2 ARG 11 HD2 ARG 11 1.224 -9.746 2.283 8 HD3 ARG 11 HD3 ARG 11 -0.211 -10.769 2.326 9 HE ARG 11 HE ARG 11 -0.003 -9.171 -0.054 10 HH11 ARG 11 HH11 ARG 11 0.930 -12.170 1.469 11 HH12 ARG 11 HH12 ARG 11 1.185 -12.997 -0.031 12 HH21 ARG 11 HH21 ARG 11 0.332 -10.258 -2.027 13 HH22 ARG 11 HH22 ARG 11 0.846 -11.912 -2.016 No H/Q in entry = 13 In of MODEL 35 1 H GLN 12 H GLN 12 -4.488 -9.406 1.836 2 HA GLN 12 HA GLN 12 -5.701 -10.130 -0.733 3 HB2 GLN 12 HB2 GLN 12 -4.938 -12.004 1.489 4 HB3 GLN 12 HB3 GLN 12 -6.232 -12.401 0.367 5 HG2 GLN 12 HG2 GLN 12 -3.555 -11.601 -0.678 6 HG3 GLN 12 HG3 GLN 12 -3.817 -13.238 -0.077 7 HE21 GLN 12 HE21 GLN 12 -6.012 -14.153 -0.936 8 HE22 GLN 12 HE22 GLN 12 -6.227 -14.008 -2.644 No H/Q in entry = 8 In of MODEL 35 1 H CYS 13 H CYS 13 -6.141 -8.503 2.006 2 HA CYS 13 HA CYS 13 -8.892 -8.251 1.786 3 HB2 CYS 13 HB2 CYS 13 -9.091 -10.526 2.601 4 HB3 CYS 13 HB3 CYS 13 -8.057 -10.162 3.977 No H/Q in entry = 4 In of MODEL 35 1 H LYS 14 H LYS 14 -6.085 -8.148 3.903 2 HA LYS 14 HA LYS 14 -7.210 -5.751 5.190 3 HB2 LYS 14 HB2 LYS 14 -5.636 -6.187 7.037 4 HB3 LYS 14 HB3 LYS 14 -6.747 -7.527 6.787 5 HG2 LYS 14 HG2 LYS 14 -5.111 -8.947 6.138 6 HG3 LYS 14 HG3 LYS 14 -4.157 -7.674 5.374 7 HD2 LYS 14 HD2 LYS 14 -2.813 -7.968 7.162 8 HD3 LYS 14 HD3 LYS 14 -3.989 -6.926 7.965 9 HE2 LYS 14 HE2 LYS 14 -5.009 -8.698 9.054 10 HE3 LYS 14 HE3 LYS 14 -4.411 -9.884 7.895 11 HZ3 LYS 14 HZ1 LYS 14 -3.008 -10.300 9.605 12 HZ2 LYS 14 HZ2 LYS 14 -3.082 -8.726 10.221 13 HZ1 LYS 14 HZ3 LYS 14 -2.117 -9.061 8.874 No H/Q in entry = 13 In of MODEL 35 1 H LEU 15 H LEU 15 -6.040 -3.868 5.217 2 HA LEU 15 HA LEU 15 -4.355 -3.275 3.123 3 HB2 LEU 15 HB2 LEU 15 -3.965 -1.196 4.136 4 HB3 LEU 15 HB3 LEU 15 -5.560 -1.676 4.681 5 HG LEU 15 HG LEU 15 -4.013 -2.649 6.700 6 HD13 LEU 15 HD11 LEU 15 -2.124 -1.491 7.064 7 HD12 LEU 15 HD12 LEU 15 -2.803 0.015 6.446 8 HD11 LEU 15 HD13 LEU 15 -2.187 -1.201 5.325 9 HD21 LEU 15 HD21 LEU 15 -6.050 -0.907 6.454 10 HD23 LEU 15 HD22 LEU 15 -4.766 0.188 6.966 11 HD22 LEU 15 HD23 LEU 15 -5.191 -1.201 7.966 No H/Q in entry = 11 In of MODEL 35 1 H LYS 16 H LYS 16 -2.284 -3.653 2.664 2 HA LYS 16 HA LYS 16 -0.687 -5.426 3.989 3 HB2 LYS 16 HB2 LYS 16 -0.342 -3.506 1.852 4 HB3 LYS 16 HB3 LYS 16 1.124 -3.634 2.814 5 HG2 LYS 16 HG2 LYS 16 0.843 -6.171 2.533 6 HG3 LYS 16 HG3 LYS 16 -0.280 -5.755 1.237 7 HD2 LYS 16 HD2 LYS 16 1.816 -4.160 0.617 8 HD3 LYS 16 HD3 LYS 16 2.654 -5.528 1.351 9 HE2 LYS 16 HE2 LYS 16 1.642 -7.056 -0.195 10 HE3 LYS 16 HE3 LYS 16 0.599 -5.787 -0.838 11 HZ2 LYS 16 HZ1 LYS 16 3.408 -6.330 -1.369 12 HZ1 LYS 16 HZ2 LYS 16 2.973 -4.699 -1.265 13 HZ3 LYS 16 HZ3 LYS 16 2.212 -5.705 -2.391 No H/Q in entry = 13 In of MODEL 35 1 HA PRO 17 HA PRO 17 1.089 -3.429 7.499 2 HB2 PRO 17 HB2 PRO 17 3.570 -4.478 7.599 3 HB3 PRO 17 HB3 PRO 17 2.124 -5.441 7.929 4 HG2 PRO 17 HG2 PRO 17 3.765 -5.276 5.431 5 HG3 PRO 17 HG3 PRO 17 3.068 -6.703 6.219 6 HD2 PRO 17 HD2 PRO 17 1.938 -5.487 4.058 7 HD3 PRO 17 HD3 PRO 17 0.999 -6.362 5.283 No H/Q in entry = 7 In of MODEL 35 1 H ALA 18 H ALA 18 2.418 -1.786 8.211 2 HA ALA 18 HA ALA 18 3.205 0.164 6.375 3 HB2 ALA 18 HB1 ALA 18 2.701 0.367 8.896 4 HB3 ALA 18 HB2 ALA 18 3.935 1.415 8.197 5 HB1 ALA 18 HB3 ALA 18 4.409 -0.015 9.113 No H/Q in entry = 5 In of MODEL 35 1 H GLY 19 H GLY 19 5.450 1.091 6.219 2 HA3 GLY 19 HA2 GLY 19 7.617 0.869 5.499 3 HA2 GLY 19 HA3 GLY 19 7.762 -0.405 6.699 No H/Q in entry = 3 In of MODEL 35 1 H THR 20 H THR 20 5.336 -0.860 4.314 2 HA THR 20 HA THR 20 7.126 -2.632 2.790 3 HB THR 20 HB THR 20 4.246 -3.216 3.503 4 HG1 THR 20 HG1 THR 20 5.543 -3.420 5.328 5 HG21 THR 20 HG21 THR 20 5.555 -4.239 1.401 6 HG23 THR 20 HG22 THR 20 4.349 -5.127 2.333 7 HG22 THR 20 HG23 THR 20 6.066 -5.364 2.658 No H/Q in entry = 7 In of MODEL 35 1 H THR 21 H THR 21 7.296 -1.886 0.787 2 HA THR 21 HA THR 21 5.793 0.076 -0.409 3 HB THR 21 HB THR 21 7.966 -0.761 -1.249 4 HG1 THR 21 HG1 THR 21 7.049 0.440 -2.763 5 HG21 THR 21 HG21 THR 21 6.774 -3.239 -1.280 6 HG23 THR 21 HG22 THR 21 8.326 -2.811 -2.002 7 HG22 THR 21 HG23 THR 21 6.860 -2.791 -2.983 No H/Q in entry = 7 In of MODEL 35 1 H CYS 22 H CYS 22 3.715 0.158 -0.847 2 HA CYS 22 HA CYS 22 2.205 -2.286 -1.294 3 HB2 CYS 22 HB2 CYS 22 0.236 -0.698 -1.278 4 HB3 CYS 22 HB3 CYS 22 1.164 -0.774 0.214 No H/Q in entry = 4 In of MODEL 35 1 H TRP 23 H TRP 23 3.335 0.507 -3.055 2 HA TRP 23 HA TRP 23 1.793 -0.288 -5.402 3 HB2 TRP 23 HB2 TRP 23 2.314 2.188 -4.408 4 HB3 TRP 23 HB3 TRP 23 3.584 2.043 -5.618 5 HD1 TRP 23 HD1 TRP 23 1.073 0.102 -7.165 6 HE1 TRP 23 HE1 TRP 23 -0.432 1.470 -8.742 7 HE3 TRP 23 HE3 TRP 23 2.228 4.785 -5.510 8 HZ2 TRP 23 HZ2 TRP 23 -1.048 4.178 -9.213 9 HZ3 TRP 23 HZ3 TRP 23 1.142 6.719 -6.578 10 HH2 TRP 23 HH2 TRP 23 -0.461 6.416 -8.396 No H/Q in entry = 10 In of MODEL 35 1 H LYS 24 H LYS 24 5.067 1.028 -5.131 2 HA LYS 24 HA LYS 24 7.032 0.444 -6.114 3 HB2 LYS 24 HB2 LYS 24 6.624 -1.590 -4.718 4 HB3 LYS 24 HB3 LYS 24 5.892 -2.349 -6.124 5 HG2 LYS 24 HG2 LYS 24 7.915 -3.114 -6.620 6 HG3 LYS 24 HG3 LYS 24 8.338 -1.457 -7.056 7 HD2 LYS 24 HD2 LYS 24 9.510 -1.105 -5.133 8 HD3 LYS 24 HD3 LYS 24 8.492 -2.194 -4.186 9 HE2 LYS 24 HE2 LYS 24 9.635 -4.086 -4.903 10 HE3 LYS 24 HE3 LYS 24 10.295 -3.270 -6.319 11 HZ1 LYS 24 HZ1 LYS 24 11.057 -2.497 -3.566 12 HZ3 LYS 24 HZ2 LYS 24 11.850 -2.132 -5.015 13 HZ2 LYS 24 HZ3 LYS 24 11.874 -3.712 -4.414 No H/Q in entry = 13 In of MODEL 35 1 H THR 25 H THR 25 4.682 1.145 -7.775 2 HA THR 25 HA THR 25 4.482 -0.392 -10.085 3 HB THR 25 HB THR 25 2.940 1.431 -9.638 4 HG1 THR 25 HG1 THR 25 3.040 1.031 -11.783 5 HG23 THR 25 HG21 THR 25 3.695 3.347 -8.837 6 HG22 THR 25 HG22 THR 25 4.208 3.737 -10.479 7 HG21 THR 25 HG23 THR 25 5.342 2.993 -9.353 No H/Q in entry = 7 In of MODEL 35 1 H SER 26 H SER 26 5.273 0.357 -12.305 2 HA SER 26 HA SER 26 8.167 0.540 -12.164 3 HB2 SER 26 HB2 SER 26 6.590 -0.970 -13.726 4 HB3 SER 26 HB3 SER 26 6.794 0.417 -14.795 5 HG SER 26 HG SER 26 8.412 -1.287 -14.988 No H/Q in entry = 5 In of MODEL 35 1 H VAL 27 H VAL 27 7.479 2.886 -11.304 2 HA VAL 27 HA VAL 27 8.592 4.730 -13.059 3 HB VAL 27 HB VAL 27 6.543 4.488 -14.384 4 HG13 VAL 27 HG11 VAL 27 4.384 5.170 -13.519 5 HG12 VAL 27 HG12 VAL 27 5.098 5.510 -11.943 6 HG11 VAL 27 HG13 VAL 27 5.040 3.853 -12.546 7 HG23 VAL 27 HG21 VAL 27 6.263 7.177 -13.135 8 HG22 VAL 27 HG22 VAL 27 6.300 6.721 -14.838 9 HG21 VAL 27 HG23 VAL 27 7.793 6.750 -13.900 No H/Q in entry = 9 In of MODEL 35 1 H SER 28 H SER 28 6.329 4.214 -10.425 2 HA SER 28 HA SER 28 7.277 6.690 -9.156 3 HB2 SER 28 HB2 SER 28 4.659 5.600 -9.479 4 HB3 SER 28 HB3 SER 28 5.033 5.633 -7.757 5 HG SER 28 HG SER 28 4.797 7.744 -9.575 No H/Q in entry = 5 In of MODEL 35 1 H SER 29 H SER 29 5.779 3.823 -7.735 2 HA SER 29 HA SER 29 6.534 2.289 -6.218 3 HB2 SER 29 HB2 SER 29 9.245 3.574 -6.075 4 HB3 SER 29 HB3 SER 29 8.808 1.876 -5.888 5 HG SER 29 HG SER 29 9.121 1.633 -7.942 No H/Q in entry = 5 In of MODEL 35 1 H HIS 30 H HIS 30 5.752 2.494 -4.247 2 HA HIS 30 HA HIS 30 6.638 4.748 -2.587 3 HB2 HIS 30 HB2 HIS 30 3.776 3.824 -2.921 4 HB3 HIS 30 HB3 HIS 30 4.326 5.080 -1.812 5 HD1 HIS 30 HD1 HIS 30 3.797 7.314 -2.707 6 HD2 HIS 30 HD2 HIS 30 4.756 4.633 -5.733 7 HE1 HIS 30 HE1 HIS 30 3.640 8.631 -4.843 8 HE2 HIS 30 HE2 HIS 30 4.106 6.959 -6.667 No H/Q in entry = 8 In of MODEL 35 1 H TYR 31 H TYR 31 5.804 4.439 -0.267 2 HA TYR 31 HA TYR 31 6.031 1.604 0.497 3 HB2 TYR 31 HB2 TYR 31 7.604 3.933 1.339 4 HB3 TYR 31 HB3 TYR 31 6.982 2.979 2.681 5 HD1 TYR 31 HD1 TYR 31 8.075 1.777 -0.664 6 HD2 TYR 31 HD2 TYR 31 8.905 1.926 3.506 7 HE1 TYR 31 HE1 TYR 31 9.900 0.159 -0.975 8 HE2 TYR 31 HE2 TYR 31 10.734 0.310 3.206 9 HH TYR 31 HH TYR 31 12.287 -0.302 0.883 No H/Q in entry = 9 In of MODEL 35 1 H CYS 32 H CYS 32 4.373 0.855 1.687 2 HA CYS 32 HA CYS 32 2.279 2.659 2.455 3 HB2 CYS 32 HB2 CYS 32 2.150 0.156 1.636 4 HB3 CYS 32 HB3 CYS 32 2.308 -0.187 3.355 No H/Q in entry = 4 In of MODEL 35 1 H THR 33 H THR 33 1.408 2.898 4.561 2 HA THR 33 HA THR 33 3.441 2.652 6.673 3 HB THR 33 HB THR 33 2.616 4.609 7.666 4 HG1 THR 33 HG1 THR 33 0.329 4.460 6.000 5 HG21 THR 33 HG21 THR 33 3.741 5.143 5.549 6 HG23 THR 33 HG22 THR 33 2.503 6.323 5.979 7 HG22 THR 33 HG23 THR 33 2.177 5.117 4.734 No H/Q in entry = 7 In of MODEL 35 1 H GLY 34 H GLY 34 1.322 0.701 5.718 2 HA3 GLY 34 HA2 GLY 34 -0.250 -0.724 6.618 3 HA2 GLY 34 HA3 GLY 34 0.725 -0.571 8.071 No H/Q in entry = 3 In of MODEL 35 1 H ARG 35 H ARG 35 -0.936 2.174 6.702 2 HA ARG 35 HA ARG 35 -2.656 2.239 9.080 3 HB2 ARG 35 HB2 ARG 35 -1.620 4.372 7.233 4 HB3 ARG 35 HB3 ARG 35 -3.004 4.673 8.274 5 HG2 ARG 35 HG2 ARG 35 -0.608 3.532 9.568 6 HG3 ARG 35 HG3 ARG 35 -0.486 5.196 8.991 7 HD2 ARG 35 HD2 ARG 35 -2.946 4.528 10.470 8 HD3 ARG 35 HD3 ARG 35 -1.456 4.500 11.413 9 HE ARG 35 HE ARG 35 -1.316 6.855 10.080 10 HH11 ARG 35 HH11 ARG 35 -3.742 5.388 12.116 11 HH12 ARG 35 HH12 ARG 35 -4.344 6.902 12.703 12 HH21 ARG 35 HH21 ARG 35 -2.107 8.847 10.851 13 HH22 ARG 35 HH22 ARG 35 -3.416 8.866 11.985 No H/Q in entry = 13 In of MODEL 35 1 H SER 36 H SER 36 -2.700 2.260 5.582 2 HA SER 36 HA SER 36 -5.430 1.404 5.532 3 HB2 SER 36 HB2 SER 36 -5.901 3.757 5.780 4 HB3 SER 36 HB3 SER 36 -4.745 4.170 4.514 5 HG SER 36 HG SER 36 -7.249 2.889 4.269 No H/Q in entry = 5 In of MODEL 35 1 H CYS 37 H CYS 37 -6.205 1.247 3.170 2 HA CYS 37 HA CYS 37 -4.205 -0.168 1.717 3 HB2 CYS 37 HB2 CYS 37 -7.095 0.413 1.374 4 HB3 CYS 37 HB3 CYS 37 -6.188 0.009 -0.080 No H/Q in entry = 4 In of MODEL 35 1 H GLU 38 H GLU 38 -5.281 3.097 1.739 2 HA GLU 38 HA GLU 38 -4.515 3.774 -0.924 3 HB2 GLU 38 HB2 GLU 38 -6.129 5.093 0.435 4 HB3 GLU 38 HB3 GLU 38 -4.802 5.588 1.477 5 HG2 GLU 38 HG2 GLU 38 -3.724 6.697 -0.406 6 HG3 GLU 38 HG3 GLU 38 -5.040 6.187 -1.463 No H/Q in entry = 6 In of MODEL 35 1 H CYS 39 H CYS 39 -2.573 4.295 -1.726 2 HA CYS 39 HA CYS 39 -0.285 4.228 0.092 3 HB2 CYS 39 HB2 CYS 39 -0.405 4.128 -2.931 4 HB3 CYS 39 HB3 CYS 39 1.064 3.990 -1.970 No H/Q in entry = 4 In of MODEL 35 1 HA PRO 40 HA PRO 40 0.382 8.598 0.112 2 HB2 PRO 40 HB2 PRO 40 3.261 7.914 -0.195 3 HB3 PRO 40 HB3 PRO 40 2.464 8.905 1.031 4 HG2 PRO 40 HG2 PRO 40 3.318 6.449 1.610 5 HG3 PRO 40 HG3 PRO 40 1.792 7.065 2.272 6 HD2 PRO 40 HD2 PRO 40 2.251 5.135 0.038 7 HD3 PRO 40 HD3 PRO 40 0.977 5.150 1.275 No H/Q in entry = 7 In of MODEL 35 1 H SER 41 H SER 41 1.774 10.271 -1.128 2 HA SER 41 HA SER 41 1.741 9.526 -3.978 3 HB2 SER 41 HB2 SER 41 1.596 12.365 -3.000 4 HB3 SER 41 HB3 SER 41 1.032 11.688 -4.528 5 HG SER 41 HG SER 41 -0.214 11.796 -2.067 No H/Q in entry = 5 In of MODEL 35 1 H TYR 42 H TYR 42 3.971 9.184 -2.086 2 HA TYR 42 HA TYR 42 5.992 10.532 -3.681 3 HB2 TYR 42 HB2 TYR 42 7.195 11.429 -1.782 4 HB3 TYR 42 HB3 TYR 42 5.549 12.053 -1.762 5 HD1 TYR 42 HD1 TYR 42 7.802 9.548 -0.217 6 HD2 TYR 42 HD2 TYR 42 4.139 11.688 0.097 7 HE1 TYR 42 HE1 TYR 42 7.536 8.742 2.090 8 HE2 TYR 42 HE2 TYR 42 3.863 10.890 2.406 9 HH TYR 42 HH TYR 42 4.618 9.065 3.826 No H/Q in entry = 9 In of MODEL 35 1 HA PRO 43 HA PRO 43 7.951 6.599 -3.200 2 HB2 PRO 43 HB2 PRO 43 10.502 7.241 -3.826 3 HB3 PRO 43 HB3 PRO 43 9.214 7.184 -5.035 4 HG2 PRO 43 HG2 PRO 43 10.381 9.552 -3.621 5 HG3 PRO 43 HG3 PRO 43 9.967 9.366 -5.336 6 HD2 PRO 43 HD2 PRO 43 8.365 10.662 -3.570 7 HD3 PRO 43 HD3 PRO 43 7.731 9.772 -4.969 No H/Q in entry = 7 In of MODEL 35 1 H GLY 44 H GLY 44 8.562 5.524 -1.432 2 HA3 GLY 44 HA2 GLY 44 9.809 7.009 0.760 3 HA2 GLY 44 HA3 GLY 44 9.042 5.433 0.881 No H/Q in entry = 3 In of MODEL 35 1 H ASN 45 H ASN 45 11.529 6.498 -1.404 2 HA ASN 45 HA ASN 45 13.079 4.157 -1.022 3 HB2 ASN 45 HB2 ASN 45 13.383 6.699 -2.541 4 HB3 ASN 45 HB3 ASN 45 14.841 5.759 -2.234 5 HD21 ASN 45 HD21 ASN 45 14.159 6.105 -4.774 6 HD22 ASN 45 HD22 ASN 45 13.512 4.655 -5.457 No H/Q in entry = 6 In of MODEL 35 1 H GLY 46 H GLY 46 13.157 7.361 0.384 2 HA3 GLY 46 HA2 GLY 46 14.574 6.590 2.659 3 HA2 GLY 46 HA3 GLY 46 15.744 7.231 1.516 No H/Q in entry = 3 In of MODEL 36 1 H1 ALA 1 H1 ALA 1 -18.448 -8.129 8.561 2 H2 ALA 1 H3 ALA 1 -16.878 -8.724 8.905 3 H3 ALA 1 H2 ALA 1 -17.642 -7.640 9.995 4 HA ALA 1 HA ALA 1 -17.416 -5.863 8.615 5 HB1 ALA 1 HB1 ALA 1 -15.307 -5.995 9.430 6 HB3 ALA 1 HB2 ALA 1 -14.927 -6.262 7.728 7 HB2 ALA 1 HB3 ALA 1 -15.058 -7.634 8.828 No H/Q in entry = 7 In of MODEL 36 1 H MET 2 H MET 2 -18.088 -5.137 6.716 2 HA MET 2 HA MET 2 -17.858 -6.897 4.373 3 HB2 MET 2 HB2 MET 2 -20.101 -5.792 5.351 4 HB3 MET 2 HB3 MET 2 -19.593 -4.490 4.284 5 HG2 MET 2 HG2 MET 2 -19.850 -5.763 2.383 6 HG3 MET 2 HG3 MET 2 -19.698 -7.287 3.256 7 HE1 MET 2 HE1 MET 2 -21.244 -7.907 5.110 8 HE3 MET 2 HE2 MET 2 -22.992 -7.911 4.882 9 HE2 MET 2 HE3 MET 2 -22.216 -6.575 5.733 No H/Q in entry = 9 In of MODEL 36 1 H ASP 3 H ASP 3 -15.653 -5.311 5.292 2 HA ASP 3 HA ASP 3 -15.265 -3.675 2.894 3 HB2 ASP 3 HB2 ASP 3 -15.887 -2.303 5.006 4 HB3 ASP 3 HB3 ASP 3 -14.259 -2.694 5.552 No H/Q in entry = 4 In of MODEL 36 1 H CYS 4 H CYS 4 -13.696 -4.752 1.880 2 HA CYS 4 HA CYS 4 -11.452 -5.801 3.460 3 HB2 CYS 4 HB2 CYS 4 -12.893 -6.756 1.112 4 HB3 CYS 4 HB3 CYS 4 -11.149 -6.759 0.873 No H/Q in entry = 4 In of MODEL 36 1 H THR 5 H THR 5 -12.316 -3.428 1.117 2 HA THR 5 HA THR 5 -11.137 -1.763 0.110 3 HB THR 5 HB THR 5 -8.574 -2.209 1.444 4 HG1 THR 5 HG1 THR 5 -9.467 -2.880 3.235 5 HG21 THR 5 HG21 THR 5 -9.336 -0.063 0.431 6 HG23 THR 5 HG22 THR 5 -8.777 0.061 2.099 7 HG22 THR 5 HG23 THR 5 -10.505 0.071 1.744 No H/Q in entry = 7 In of MODEL 36 1 H THR 6 H THR 6 -10.211 -1.711 -1.842 2 HA THR 6 HA THR 6 -8.240 -3.786 -2.521 3 HB THR 6 HB THR 6 -9.361 -3.672 -4.872 4 HG1 THR 6 HG1 THR 6 -10.803 -1.959 -4.224 5 HG22 THR 6 HG21 THR 6 -11.019 -5.037 -2.787 6 HG21 THR 6 HG22 THR 6 -9.414 -5.617 -3.231 7 HG23 THR 6 HG23 THR 6 -10.690 -5.537 -4.446 No H/Q in entry = 7 In of MODEL 36 1 H GLY 7 H GLY 7 -6.437 -3.013 -3.434 2 HA3 GLY 7 HA2 GLY 7 -6.222 -1.034 -5.350 3 HA2 GLY 7 HA3 GLY 7 -6.106 -0.207 -3.805 No H/Q in entry = 3 In of MODEL 36 1 HA PRO 8 HA PRO 8 -1.834 -1.522 -4.830 2 HB2 PRO 8 HB2 PRO 8 -0.616 0.785 -4.174 3 HB3 PRO 8 HB3 PRO 8 -1.429 0.561 -5.727 4 HG2 PRO 8 HG2 PRO 8 -2.373 1.989 -3.280 5 HG3 PRO 8 HG3 PRO 8 -2.565 2.434 -4.983 6 HD2 PRO 8 HD2 PRO 8 -4.515 1.230 -3.453 7 HD3 PRO 8 HD3 PRO 8 -4.438 1.155 -5.223 No H/Q in entry = 7 In of MODEL 36 1 H CYS 9 H CYS 9 -2.593 0.553 -2.009 2 HA CYS 9 HA CYS 9 -0.514 -0.431 -0.391 3 HB2 CYS 9 HB2 CYS 9 -2.473 1.540 -0.172 4 HB3 CYS 9 HB3 CYS 9 -2.822 0.431 1.149 No H/Q in entry = 4 In of MODEL 36 1 H CYS 10 H CYS 10 -3.970 -1.280 -0.462 2 HA CYS 10 HA CYS 10 -3.573 -3.410 1.442 3 HB2 CYS 10 HB2 CYS 10 -5.942 -3.794 1.267 4 HB3 CYS 10 HB3 CYS 10 -5.667 -2.059 1.359 No H/Q in entry = 4 In of MODEL 36 1 H ARG 11 H ARG 11 -3.092 -5.454 1.004 2 HA ARG 11 HA ARG 11 -2.303 -6.339 -1.502 3 HB2 ARG 11 HB2 ARG 11 -1.565 -7.438 0.525 4 HB3 ARG 11 HB3 ARG 11 -3.208 -7.942 0.895 5 HG2 ARG 11 HG2 ARG 11 -3.238 -9.474 -0.916 6 HG3 ARG 11 HG3 ARG 11 -1.736 -8.823 -1.574 7 HD2 ARG 11 HD2 ARG 11 -0.435 -9.823 0.051 8 HD3 ARG 11 HD3 ARG 11 -1.772 -9.941 1.194 9 HE ARG 11 HE ARG 11 -0.994 -11.892 -0.710 10 HH11 ARG 11 HH11 ARG 11 -3.808 -10.504 0.816 11 HH12 ARG 11 HH12 ARG 11 -4.769 -11.931 0.627 12 HH21 ARG 11 HH21 ARG 11 -2.257 -13.771 -0.961 13 HH22 ARG 11 HH22 ARG 11 -3.889 -13.787 -0.381 No H/Q in entry = 13 In of MODEL 36 1 H GLN 12 H GLN 12 -4.980 -8.008 0.120 2 HA GLN 12 HA GLN 12 -6.660 -7.624 -2.240 3 HB2 GLN 12 HB2 GLN 12 -5.173 -9.816 -2.217 4 HB3 GLN 12 HB3 GLN 12 -6.459 -10.395 -1.167 5 HG2 GLN 12 HG2 GLN 12 -7.201 -9.108 -3.741 6 HG3 GLN 12 HG3 GLN 12 -6.544 -10.744 -3.769 7 HE21 GLN 12 HE21 GLN 12 -7.611 -12.311 -2.306 8 HE22 GLN 12 HE22 GLN 12 -9.325 -12.202 -2.117 No H/Q in entry = 8 In of MODEL 36 1 H CYS 13 H CYS 13 -6.491 -7.263 0.932 2 HA CYS 13 HA CYS 13 -9.237 -7.054 1.354 3 HB2 CYS 13 HB2 CYS 13 -8.172 -9.734 1.757 4 HB3 CYS 13 HB3 CYS 13 -8.946 -9.103 3.206 No H/Q in entry = 4 In of MODEL 36 1 H LYS 14 H LYS 14 -6.053 -7.549 2.761 2 HA LYS 14 HA LYS 14 -6.858 -5.794 4.987 3 HB2 LYS 14 HB2 LYS 14 -6.148 -8.317 5.384 4 HB3 LYS 14 HB3 LYS 14 -4.530 -7.638 5.269 5 HG2 LYS 14 HG2 LYS 14 -4.704 -6.524 7.234 6 HG3 LYS 14 HG3 LYS 14 -6.440 -6.258 7.058 7 HD2 LYS 14 HD2 LYS 14 -5.532 -9.056 7.418 8 HD3 LYS 14 HD3 LYS 14 -5.413 -7.987 8.817 9 HE2 LYS 14 HE2 LYS 14 -7.884 -7.366 8.051 10 HE3 LYS 14 HE3 LYS 14 -7.808 -8.998 7.387 11 HZ1 LYS 14 HZ1 LYS 14 -6.947 -8.566 10.157 12 HZ3 LYS 14 HZ2 LYS 14 -7.654 -9.930 9.451 13 HZ2 LYS 14 HZ3 LYS 14 -8.606 -8.582 9.822 No H/Q in entry = 13 In of MODEL 36 1 H LEU 15 H LEU 15 -5.769 -3.946 5.199 2 HA LEU 15 HA LEU 15 -4.065 -2.925 3.294 3 HB2 LEU 15 HB2 LEU 15 -3.294 -1.373 5.212 4 HB3 LEU 15 HB3 LEU 15 -4.973 -1.334 4.707 5 HG LEU 15 HG LEU 15 -4.685 -3.271 6.797 6 HD12 LEU 15 HD11 LEU 15 -3.933 -0.566 7.797 7 HD11 LEU 15 HD12 LEU 15 -2.676 -1.653 7.208 8 HD13 LEU 15 HD13 LEU 15 -3.713 -2.147 8.546 9 HD23 LEU 15 HD21 LEU 15 -5.993 -0.704 7.372 10 HD22 LEU 15 HD22 LEU 15 -6.616 -2.349 7.485 11 HD21 LEU 15 HD23 LEU 15 -6.565 -1.531 5.923 No H/Q in entry = 11 In of MODEL 36 1 H LYS 16 H LYS 16 -2.095 -3.528 2.682 2 HA LYS 16 HA LYS 16 -0.509 -5.423 3.855 3 HB2 LYS 16 HB2 LYS 16 0.293 -3.072 2.139 4 HB3 LYS 16 HB3 LYS 16 1.397 -4.369 2.572 5 HG2 LYS 16 HG2 LYS 16 -0.020 -5.985 1.444 6 HG3 LYS 16 HG3 LYS 16 -1.181 -4.714 1.054 7 HD2 LYS 16 HD2 LYS 16 0.668 -3.545 -0.182 8 HD3 LYS 16 HD3 LYS 16 1.649 -4.993 0.055 9 HE2 LYS 16 HE2 LYS 16 -0.310 -6.253 -1.021 10 HE3 LYS 16 HE3 LYS 16 -0.866 -4.666 -1.551 11 HZ1 LYS 16 HZ1 LYS 16 1.619 -4.522 -2.372 12 HZ3 LYS 16 HZ2 LYS 16 0.412 -5.234 -3.319 13 HZ2 LYS 16 HZ3 LYS 16 1.461 -6.206 -2.416 No H/Q in entry = 13 In of MODEL 36 1 HA PRO 17 HA PRO 17 1.118 -3.713 7.600 2 HB2 PRO 17 HB2 PRO 17 3.623 -4.932 7.483 3 HB3 PRO 17 HB3 PRO 17 2.164 -5.642 8.180 4 HG2 PRO 17 HG2 PRO 17 3.371 -6.054 5.483 5 HG3 PRO 17 HG3 PRO 17 2.572 -7.225 6.548 6 HD2 PRO 17 HD2 PRO 17 1.320 -6.212 4.410 7 HD3 PRO 17 HD3 PRO 17 0.445 -6.525 5.925 No H/Q in entry = 7 In of MODEL 36 1 H ALA 18 H ALA 18 2.238 -1.925 8.160 2 HA ALA 18 HA ALA 18 3.176 -0.101 6.354 3 HB2 ALA 18 HB1 ALA 18 2.695 0.412 8.703 4 HB3 ALA 18 HB2 ALA 18 4.271 1.030 8.208 5 HB1 ALA 18 HB3 ALA 18 4.166 -0.435 9.184 No H/Q in entry = 5 In of MODEL 36 1 H GLY 19 H GLY 19 5.222 0.568 5.620 2 HA3 GLY 19 HA2 GLY 19 7.484 0.361 5.130 3 HA2 GLY 19 HA3 GLY 19 7.560 -1.031 6.200 No H/Q in entry = 3 In of MODEL 36 1 H THR 20 H THR 20 4.994 -1.315 4.039 2 HA THR 20 HA THR 20 6.601 -3.082 2.320 3 HB THR 20 HB THR 20 3.629 -3.192 2.871 4 HG1 THR 20 HG1 THR 20 5.800 -4.642 3.955 5 HG22 THR 20 HG21 THR 20 4.199 -5.647 2.055 6 HG21 THR 20 HG22 THR 20 5.422 -4.773 1.133 7 HG23 THR 20 HG23 THR 20 3.716 -4.367 0.942 No H/Q in entry = 7 In of MODEL 36 1 H THR 21 H THR 21 6.995 -2.285 0.375 2 HA THR 21 HA THR 21 6.099 0.006 -0.754 3 HB THR 21 HB THR 21 7.915 -1.195 -1.744 4 HG1 THR 21 HG1 THR 21 7.218 -0.121 -3.415 5 HG21 THR 21 HG21 THR 21 6.039 -3.404 -1.786 6 HG23 THR 21 HG22 THR 21 7.803 -3.405 -1.824 7 HG22 THR 21 HG23 THR 21 6.888 -3.186 -3.317 No H/Q in entry = 7 In of MODEL 36 1 H CYS 22 H CYS 22 3.981 0.542 -0.649 2 HA CYS 22 HA CYS 22 1.836 -1.191 -1.205 3 HB2 CYS 22 HB2 CYS 22 0.506 0.951 -1.406 4 HB3 CYS 22 HB3 CYS 22 1.383 0.736 0.102 No H/Q in entry = 4 In of MODEL 36 1 H TRP 23 H TRP 23 3.997 0.427 -3.310 2 HA TRP 23 HA TRP 23 2.221 -0.217 -5.561 3 HB2 TRP 23 HB2 TRP 23 2.935 2.335 -4.872 4 HB3 TRP 23 HB3 TRP 23 4.150 1.933 -6.081 5 HD1 TRP 23 HD1 TRP 23 1.654 -0.020 -7.452 6 HE1 TRP 23 HE1 TRP 23 0.116 1.224 -9.101 7 HE3 TRP 23 HE3 TRP 23 2.732 4.777 -6.090 8 HZ2 TRP 23 HZ2 TRP 23 -0.548 3.888 -9.732 9 HZ3 TRP 23 HZ3 TRP 23 1.608 6.622 -7.268 10 HH2 TRP 23 HH2 TRP 23 0.004 6.182 -9.056 No H/Q in entry = 10 In of MODEL 36 1 H LYS 24 H LYS 24 5.570 0.928 -5.419 2 HA LYS 24 HA LYS 24 7.520 0.035 -6.178 3 HB2 LYS 24 HB2 LYS 24 6.172 -2.120 -5.021 4 HB3 LYS 24 HB3 LYS 24 6.685 -2.712 -6.594 5 HG2 LYS 24 HG2 LYS 24 8.950 -1.496 -5.745 6 HG3 LYS 24 HG3 LYS 24 8.268 -2.050 -4.215 7 HD2 LYS 24 HD2 LYS 24 8.074 -4.320 -5.148 8 HD3 LYS 24 HD3 LYS 24 8.812 -3.752 -6.647 9 HE2 LYS 24 HE2 LYS 24 10.835 -3.136 -5.405 10 HE3 LYS 24 HE3 LYS 24 10.095 -3.724 -3.916 11 HZ1 LYS 24 HZ1 LYS 24 10.283 -5.547 -6.205 12 HZ3 LYS 24 HZ2 LYS 24 10.322 -5.891 -4.549 13 HZ2 LYS 24 HZ3 LYS 24 11.683 -5.234 -5.308 No H/Q in entry = 13 In of MODEL 36 1 H THR 25 H THR 25 5.214 0.831 -7.963 2 HA THR 25 HA THR 25 5.060 -0.743 -10.245 3 HB THR 25 HB THR 25 3.661 1.279 -9.736 4 HG1 THR 25 HG1 THR 25 4.770 1.623 -12.290 5 HG23 THR 25 HG21 THR 25 4.485 3.318 -9.583 6 HG22 THR 25 HG22 THR 25 5.258 3.176 -11.163 7 HG21 THR 25 HG23 THR 25 6.102 2.630 -9.715 No H/Q in entry = 7 In of MODEL 36 1 H SER 26 H SER 26 5.935 0.100 -12.460 2 HA SER 26 HA SER 26 8.813 -0.079 -12.277 3 HB2 SER 26 HB2 SER 26 8.739 -0.319 -14.721 4 HB3 SER 26 HB3 SER 26 7.601 -1.416 -13.940 5 HG SER 26 HG SER 26 5.929 -0.140 -14.571 No H/Q in entry = 5 In of MODEL 36 1 H VAL 27 H VAL 27 7.055 2.490 -11.745 2 HA VAL 27 HA VAL 27 9.056 4.309 -12.709 3 HB VAL 27 HB VAL 27 7.280 5.795 -13.818 4 HG13 VAL 27 HG11 VAL 27 7.901 5.031 -15.906 5 HG12 VAL 27 HG12 VAL 27 7.818 3.336 -15.426 6 HG11 VAL 27 HG13 VAL 27 9.159 4.343 -14.879 7 HG22 VAL 27 HG21 VAL 27 5.367 4.721 -14.774 8 HG21 VAL 27 HG22 VAL 27 5.364 4.398 -13.040 9 HG23 VAL 27 HG23 VAL 27 5.884 3.148 -14.170 No H/Q in entry = 9 In of MODEL 36 1 H SER 28 H SER 28 7.797 3.457 -10.173 2 HA SER 28 HA SER 28 7.843 5.772 -8.725 3 HB2 SER 28 HB2 SER 28 5.399 5.613 -10.237 4 HB3 SER 28 HB3 SER 28 5.030 5.535 -8.514 5 HG SER 28 HG SER 28 6.134 7.466 -8.223 No H/Q in entry = 5 In of MODEL 36 1 H SER 29 H SER 29 8.761 4.354 -7.245 2 HA SER 29 HA SER 29 7.066 2.240 -6.143 3 HB2 SER 29 HB2 SER 29 9.956 2.875 -5.495 4 HB3 SER 29 HB3 SER 29 9.068 1.419 -5.045 5 HG SER 29 HG SER 29 8.841 1.025 -7.337 No H/Q in entry = 5 In of MODEL 36 1 H HIS 30 H HIS 30 6.139 2.337 -4.186 2 HA HIS 30 HA HIS 30 6.856 4.592 -2.430 3 HB2 HIS 30 HB2 HIS 30 4.066 3.534 -2.930 4 HB3 HIS 30 HB3 HIS 30 4.496 4.883 -1.881 5 HD1 HIS 30 HD1 HIS 30 3.735 6.953 -2.993 6 HD2 HIS 30 HD2 HIS 30 5.408 4.274 -5.690 7 HE1 HIS 30 HE1 HIS 30 3.735 8.143 -5.208 8 HE2 HIS 30 HE2 HIS 30 4.846 6.541 -6.804 No H/Q in entry = 8 In of MODEL 36 1 H TYR 31 H TYR 31 5.008 3.898 -0.370 2 HA TYR 31 HA TYR 31 5.554 1.172 0.407 3 HB2 TYR 31 HB2 TYR 31 7.030 3.484 1.554 4 HB3 TYR 31 HB3 TYR 31 6.503 2.225 2.667 5 HD1 TYR 31 HD1 TYR 31 7.073 -0.233 1.893 6 HD2 TYR 31 HD2 TYR 31 9.089 3.252 0.524 7 HE1 TYR 31 HE1 TYR 31 9.006 -1.611 1.258 8 HE2 TYR 31 HE2 TYR 31 11.032 1.885 -0.113 9 HH TYR 31 HH TYR 31 10.930 -1.454 -0.358 No H/Q in entry = 9 In of MODEL 36 1 H CYS 32 H CYS 32 3.942 0.390 1.605 2 HA CYS 32 HA CYS 32 1.739 2.078 2.281 3 HB2 CYS 32 HB2 CYS 32 1.805 -0.467 1.591 4 HB3 CYS 32 HB3 CYS 32 1.983 -0.715 3.323 No H/Q in entry = 4 In of MODEL 36 1 H THR 33 H THR 33 0.900 2.522 4.337 2 HA THR 33 HA THR 33 2.922 2.483 6.466 3 HB THR 33 HB THR 33 1.901 4.401 7.384 4 HG1 THR 33 HG1 THR 33 -0.146 4.931 7.092 5 HG21 THR 33 HG21 THR 33 3.075 4.936 5.301 6 HG23 THR 33 HG22 THR 33 1.723 6.026 5.609 7 HG22 THR 33 HG23 THR 33 1.563 4.739 4.413 No H/Q in entry = 7 In of MODEL 36 1 H GLY 34 H GLY 34 0.887 0.348 5.621 2 HA3 GLY 34 HA2 GLY 34 -0.579 -1.122 6.624 3 HA2 GLY 34 HA3 GLY 34 0.449 -0.880 8.027 No H/Q in entry = 3 In of MODEL 36 1 H ARG 35 H ARG 35 -1.861 1.267 6.369 2 HA ARG 35 HA ARG 35 -3.444 1.349 8.840 3 HB2 ARG 35 HB2 ARG 35 -1.777 3.371 8.246 4 HB3 ARG 35 HB3 ARG 35 -3.185 3.884 7.327 5 HG2 ARG 35 HG2 ARG 35 -3.691 3.037 10.105 6 HG3 ARG 35 HG3 ARG 35 -2.768 4.527 9.894 7 HD2 ARG 35 HD2 ARG 35 -5.175 4.228 8.210 8 HD3 ARG 35 HD3 ARG 35 -5.456 4.431 9.939 9 HE ARG 35 HE ARG 35 -3.615 6.343 8.836 10 HH11 ARG 35 HH11 ARG 35 -6.979 5.615 9.412 11 HH12 ARG 35 HH12 ARG 35 -7.473 7.274 9.378 12 HH21 ARG 35 HH21 ARG 35 -4.263 8.526 8.790 13 HH22 ARG 35 HH22 ARG 35 -5.932 8.927 9.024 No H/Q in entry = 13 In of MODEL 36 1 H SER 36 H SER 36 -3.326 2.171 5.401 2 HA SER 36 HA SER 36 -6.094 1.285 5.137 3 HB2 SER 36 HB2 SER 36 -5.128 4.065 4.687 4 HB3 SER 36 HB3 SER 36 -6.294 3.414 3.535 5 HG SER 36 HG SER 36 -6.589 3.693 6.339 No H/Q in entry = 5 In of MODEL 36 1 H CYS 37 H CYS 37 -6.722 1.406 2.704 2 HA CYS 37 HA CYS 37 -4.733 -0.119 1.285 3 HB2 CYS 37 HB2 CYS 37 -7.102 -0.752 1.189 4 HB3 CYS 37 HB3 CYS 37 -7.490 0.791 0.439 No H/Q in entry = 4 In of MODEL 36 1 H GLU 38 H GLU 38 -5.197 3.128 1.664 2 HA GLU 38 HA GLU 38 -4.716 3.965 -1.050 3 HB2 GLU 38 HB2 GLU 38 -4.428 6.230 0.025 4 HB3 GLU 38 HB3 GLU 38 -5.989 5.464 0.285 5 HG2 GLU 38 HG2 GLU 38 -5.673 5.258 2.503 6 HG3 GLU 38 HG3 GLU 38 -3.948 4.937 2.338 No H/Q in entry = 6 In of MODEL 36 1 H CYS 39 H CYS 39 -2.811 4.001 -2.019 2 HA CYS 39 HA CYS 39 -0.378 3.699 -0.442 3 HB2 CYS 39 HB2 CYS 39 -0.644 2.211 -2.344 4 HB3 CYS 39 HB3 CYS 39 -0.877 3.579 -3.426 No H/Q in entry = 4 In of MODEL 36 1 HA PRO 40 HA PRO 40 0.244 8.160 -0.347 2 HB2 PRO 40 HB2 PRO 40 3.045 7.122 -0.133 3 HB3 PRO 40 HB3 PRO 40 2.250 8.404 0.788 4 HG2 PRO 40 HG2 PRO 40 2.577 5.979 1.840 5 HG3 PRO 40 HG3 PRO 40 1.095 6.908 2.130 6 HD2 PRO 40 HD2 PRO 40 1.529 4.530 0.412 7 HD3 PRO 40 HD3 PRO 40 0.059 5.071 1.243 No H/Q in entry = 7 In of MODEL 36 1 H SER 41 H SER 41 1.530 9.739 -1.561 2 HA SER 41 HA SER 41 2.086 8.765 -4.276 3 HB2 SER 41 HB2 SER 41 1.482 10.881 -5.098 4 HB3 SER 41 HB3 SER 41 0.338 10.607 -3.785 5 HG SER 41 HG SER 41 1.260 12.143 -2.638 No H/Q in entry = 5 In of MODEL 36 1 H TYR 42 H TYR 42 3.967 8.648 -1.990 2 HA TYR 42 HA TYR 42 6.210 9.925 -3.339 3 HB2 TYR 42 HB2 TYR 42 7.069 10.971 -1.334 4 HB3 TYR 42 HB3 TYR 42 5.433 11.551 -1.625 5 HD1 TYR 42 HD1 TYR 42 3.626 10.984 -0.116 6 HD2 TYR 42 HD2 TYR 42 7.555 9.493 0.546 7 HE1 TYR 42 HE1 TYR 42 2.985 10.325 2.164 8 HE2 TYR 42 HE2 TYR 42 6.925 8.829 2.827 9 HH TYR 42 HH TYR 42 4.503 9.947 4.467 No H/Q in entry = 9 In of MODEL 36 1 HA PRO 43 HA PRO 43 8.139 6.098 -2.264 2 HB2 PRO 43 HB2 PRO 43 10.742 6.762 -2.522 3 HB3 PRO 43 HB3 PRO 43 9.663 6.612 -3.915 4 HG2 PRO 43 HG2 PRO 43 10.560 9.078 -2.470 5 HG3 PRO 43 HG3 PRO 43 10.431 8.790 -4.215 6 HD2 PRO 43 HD2 PRO 43 8.547 10.142 -2.797 7 HD3 PRO 43 HD3 PRO 43 8.163 9.179 -4.238 No H/Q in entry = 7 In of MODEL 36 1 H GLY 44 H GLY 44 9.285 5.041 -0.605 2 HA3 GLY 44 HA2 GLY 44 9.065 6.148 1.958 3 HA2 GLY 44 HA3 GLY 44 9.989 4.710 1.553 No H/Q in entry = 3 In of MODEL 36 1 H ASN 45 H ASN 45 12.028 5.535 0.069 2 HA ASN 45 HA ASN 45 13.589 7.089 1.953 3 HB2 ASN 45 HB2 ASN 45 14.197 5.355 -0.401 4 HB3 ASN 45 HB3 ASN 45 15.392 6.552 0.088 5 HD21 ASN 45 HD21 ASN 45 15.033 3.487 0.240 6 HD22 ASN 45 HD22 ASN 45 15.542 3.119 1.850 No H/Q in entry = 6 In of MODEL 36 1 H GLY 46 H GLY 46 12.835 9.194 1.731 2 HA3 GLY 46 HA2 GLY 46 12.800 10.443 -0.888 3 HA2 GLY 46 HA3 GLY 46 12.372 11.202 0.637 No H/Q in entry = 3 In of MODEL 37 1 H1 ALA 1 H3 ALA 1 -13.982 -6.584 8.194 2 H2 ALA 1 H2 ALA 1 -14.818 -7.677 9.221 3 H3 ALA 1 H1 ALA 1 -13.110 -7.540 9.319 4 HA ALA 1 HA ALA 1 -12.763 -8.597 7.358 5 HB2 ALA 1 HB1 ALA 1 -13.491 -10.674 7.869 6 HB1 ALA 1 HB2 ALA 1 -15.171 -10.163 8.036 7 HB3 ALA 1 HB3 ALA 1 -14.027 -9.877 9.348 No H/Q in entry = 7 In of MODEL 37 1 H MET 2 H MET 2 -16.028 -7.371 7.609 2 HA MET 2 HA MET 2 -16.518 -7.954 4.781 3 HB2 MET 2 HB2 MET 2 -18.179 -8.265 6.866 4 HB3 MET 2 HB3 MET 2 -18.582 -6.608 6.436 5 HG2 MET 2 HG2 MET 2 -20.064 -7.606 5.084 6 HG3 MET 2 HG3 MET 2 -18.675 -7.745 4.008 7 HE2 MET 2 HE1 MET 2 -17.192 -10.008 6.140 8 HE1 MET 2 HE2 MET 2 -16.951 -9.907 4.396 9 HE3 MET 2 HE3 MET 2 -17.485 -11.421 5.127 No H/Q in entry = 9 In of MODEL 37 1 H ASP 3 H ASP 3 -14.589 -5.965 5.498 2 HA ASP 3 HA ASP 3 -15.717 -3.729 4.030 3 HB2 ASP 3 HB2 ASP 3 -16.030 -3.359 6.567 4 HB3 ASP 3 HB3 ASP 3 -14.285 -3.128 6.608 No H/Q in entry = 4 In of MODEL 37 1 H CYS 4 H CYS 4 -14.255 -4.444 2.420 2 HA CYS 4 HA CYS 4 -11.405 -4.113 3.044 3 HB2 CYS 4 HB2 CYS 4 -12.625 -5.319 0.556 4 HB3 CYS 4 HB3 CYS 4 -10.938 -5.390 1.055 No H/Q in entry = 4 In of MODEL 37 1 H THR 5 H THR 5 -10.060 -2.866 1.673 2 HA THR 5 HA THR 5 -11.504 -0.837 0.096 3 HB THR 5 HB THR 5 -9.029 -0.498 1.796 4 HG1 THR 5 HG1 THR 5 -10.951 -0.510 2.985 5 HG23 THR 5 HG21 THR 5 -8.829 0.937 -0.133 6 HG22 THR 5 HG22 THR 5 -9.215 1.895 1.296 7 HG21 THR 5 HG23 THR 5 -10.470 1.535 0.111 No H/Q in entry = 7 In of MODEL 37 1 H THR 6 H THR 6 -11.187 -2.179 -1.778 2 HA THR 6 HA THR 6 -8.855 -3.230 -2.753 3 HB THR 6 HB THR 6 -9.916 -2.422 -5.068 4 HG1 THR 6 HG1 THR 6 -11.862 -1.641 -4.893 5 HG21 THR 6 HG21 THR 6 -10.201 -4.706 -3.456 6 HG23 THR 6 HG22 THR 6 -10.490 -4.547 -5.189 7 HG22 THR 6 HG23 THR 6 -11.809 -4.287 -4.048 No H/Q in entry = 7 In of MODEL 37 1 H GLY 7 H GLY 7 -6.921 -2.286 -2.826 2 HA3 GLY 7 HA2 GLY 7 -6.534 0.044 -4.483 3 HA2 GLY 7 HA3 GLY 7 -6.237 0.341 -2.777 No H/Q in entry = 3 In of MODEL 37 1 HA PRO 8 HA PRO 8 -2.472 -1.478 -5.160 2 HB2 PRO 8 HB2 PRO 8 -0.866 0.721 -4.607 3 HB3 PRO 8 HB3 PRO 8 -1.679 0.410 -6.144 4 HG2 PRO 8 HG2 PRO 8 -2.492 2.190 -3.894 5 HG3 PRO 8 HG3 PRO 8 -2.655 2.440 -5.640 6 HD2 PRO 8 HD2 PRO 8 -4.747 1.727 -4.114 7 HD3 PRO 8 HD3 PRO 8 -4.559 1.129 -5.776 No H/Q in entry = 7 In of MODEL 37 1 H CYS 9 H CYS 9 -3.159 0.026 -2.097 2 HA CYS 9 HA CYS 9 -0.764 -1.072 -0.855 3 HB2 CYS 9 HB2 CYS 9 -2.486 1.110 -0.293 4 HB3 CYS 9 HB3 CYS 9 -2.609 -0.005 1.062 No H/Q in entry = 4 In of MODEL 37 1 H CYS 10 H CYS 10 -4.209 -1.656 -1.032 2 HA CYS 10 HA CYS 10 -4.490 -3.442 1.104 3 HB2 CYS 10 HB2 CYS 10 -6.096 -2.486 -1.021 4 HB3 CYS 10 HB3 CYS 10 -6.155 -4.241 -1.101 No H/Q in entry = 4 In of MODEL 37 1 H ARG 11 H ARG 11 -3.494 -5.314 1.438 2 HA ARG 11 HA ARG 11 -1.956 -6.650 -0.506 3 HB2 ARG 11 HB2 ARG 11 -2.022 -6.730 2.175 4 HB3 ARG 11 HB3 ARG 11 -2.933 -8.193 1.830 5 HG2 ARG 11 HG2 ARG 11 -1.095 -9.087 0.549 6 HG3 ARG 11 HG3 ARG 11 -0.187 -7.588 0.754 7 HD2 ARG 11 HD2 ARG 11 0.185 -7.979 3.018 8 HD3 ARG 11 HD3 ARG 11 -1.141 -9.136 3.134 9 HE ARG 11 HE ARG 11 0.982 -9.983 1.392 10 HH11 ARG 11 HH11 ARG 11 -0.147 -9.902 4.693 11 HH12 ARG 11 HH12 ARG 11 0.785 -11.278 5.178 12 HH21 ARG 11 HH21 ARG 11 2.209 -11.794 2.028 13 HH22 ARG 11 HH22 ARG 11 2.123 -12.352 3.665 No H/Q in entry = 13 In of MODEL 37 1 H GLN 12 H GLN 12 -5.292 -6.698 0.123 2 HA GLN 12 HA GLN 12 -6.063 -8.171 -2.044 3 HB2 GLN 12 HB2 GLN 12 -5.168 -9.882 0.160 4 HB3 GLN 12 HB3 GLN 12 -6.800 -10.251 -0.382 5 HG2 GLN 12 HG2 GLN 12 -4.810 -9.896 -2.516 6 HG3 GLN 12 HG3 GLN 12 -4.565 -11.291 -1.465 7 HE21 GLN 12 HE21 GLN 12 -6.935 -9.674 -3.511 8 HE22 GLN 12 HE22 GLN 12 -7.808 -11.101 -3.942 No H/Q in entry = 8 In of MODEL 37 1 H CYS 13 H CYS 13 -6.628 -7.285 1.265 2 HA CYS 13 HA CYS 13 -9.301 -6.427 0.632 3 HB2 CYS 13 HB2 CYS 13 -8.934 -8.998 1.781 4 HB3 CYS 13 HB3 CYS 13 -9.600 -7.957 3.034 No H/Q in entry = 4 In of MODEL 37 1 H LYS 14 H LYS 14 -6.822 -6.942 3.104 2 HA LYS 14 HA LYS 14 -7.749 -4.499 4.459 3 HB2 LYS 14 HB2 LYS 14 -6.489 -7.015 5.435 4 HB3 LYS 14 HB3 LYS 14 -6.090 -5.523 6.275 5 HG2 LYS 14 HG2 LYS 14 -7.883 -6.203 7.499 6 HG3 LYS 14 HG3 LYS 14 -8.703 -5.219 6.284 7 HD2 LYS 14 HD2 LYS 14 -8.991 -7.352 4.949 8 HD3 LYS 14 HD3 LYS 14 -8.459 -8.217 6.392 9 HE2 LYS 14 HE2 LYS 14 -10.910 -6.514 6.034 10 HE3 LYS 14 HE3 LYS 14 -10.822 -8.224 6.454 11 HZ1 LYS 14 HZ1 LYS 14 -9.774 -7.569 8.566 12 HZ3 LYS 14 HZ2 LYS 14 -11.337 -6.944 8.399 13 HZ2 LYS 14 HZ3 LYS 14 -9.996 -5.940 8.164 No H/Q in entry = 13 In of MODEL 37 1 H LEU 15 H LEU 15 -6.242 -2.914 5.040 2 HA LEU 15 HA LEU 15 -4.269 -2.301 3.200 3 HB2 LEU 15 HB2 LEU 15 -3.363 -0.820 5.130 4 HB3 LEU 15 HB3 LEU 15 -4.943 -0.489 4.447 5 HG LEU 15 HG LEU 15 -4.985 -2.315 6.749 6 HD11 LEU 15 HD11 LEU 15 -3.545 0.214 6.894 7 HD13 LEU 15 HD12 LEU 15 -3.600 -1.129 8.036 8 HD12 LEU 15 HD13 LEU 15 -4.869 0.096 8.054 9 HD23 LEU 15 HD21 LEU 15 -6.502 0.208 6.714 10 HD22 LEU 15 HD22 LEU 15 -7.040 -1.440 7.039 11 HD21 LEU 15 HD23 LEU 15 -6.822 -0.895 5.375 No H/Q in entry = 11 In of MODEL 37 1 H LYS 16 H LYS 16 -2.291 -3.034 2.824 2 HA LYS 16 HA LYS 16 -1.144 -5.190 4.115 3 HB2 LYS 16 HB2 LYS 16 -0.038 -3.040 2.343 4 HB3 LYS 16 HB3 LYS 16 1.052 -4.209 3.075 5 HG2 LYS 16 HG2 LYS 16 -0.093 -6.029 2.001 6 HG3 LYS 16 HG3 LYS 16 -1.320 -4.930 1.370 7 HD2 LYS 16 HD2 LYS 16 1.045 -3.810 0.496 8 HD3 LYS 16 HD3 LYS 16 1.342 -5.544 0.355 9 HE2 LYS 16 HE2 LYS 16 -1.294 -4.770 -0.607 10 HE3 LYS 16 HE3 LYS 16 0.010 -3.957 -1.471 11 HZ3 LYS 16 HZ1 LYS 16 0.750 -5.886 -2.359 12 HZ2 LYS 16 HZ2 LYS 16 -0.865 -6.343 -2.152 13 HZ1 LYS 16 HZ3 LYS 16 0.301 -6.825 -1.026 No H/Q in entry = 13 In of MODEL 37 1 HA PRO 17 HA PRO 17 0.774 -3.748 7.808 2 HB2 PRO 17 HB2 PRO 17 3.213 -4.977 7.748 3 HB3 PRO 17 HB3 PRO 17 1.707 -5.814 8.139 4 HG2 PRO 17 HG2 PRO 17 3.205 -5.717 5.551 5 HG3 PRO 17 HG3 PRO 17 2.420 -7.098 6.339 6 HD2 PRO 17 HD2 PRO 17 1.274 -5.778 4.287 7 HD3 PRO 17 HD3 PRO 17 0.317 -6.480 5.607 No H/Q in entry = 7 In of MODEL 37 1 H ALA 18 H ALA 18 1.694 -1.869 8.342 2 HA ALA 18 HA ALA 18 2.856 -0.097 6.597 3 HB3 ALA 18 HB1 ALA 18 2.043 0.638 8.729 4 HB2 ALA 18 HB2 ALA 18 3.751 1.061 8.611 5 HB1 ALA 18 HB3 ALA 18 3.251 -0.328 9.576 No H/Q in entry = 5 In of MODEL 37 1 H GLY 19 H GLY 19 4.656 -0.226 5.445 2 HA3 GLY 19 HA2 GLY 19 7.106 -0.147 5.552 3 HA2 GLY 19 HA3 GLY 19 7.023 -1.490 6.682 No H/Q in entry = 3 In of MODEL 37 1 H THR 20 H THR 20 4.807 -1.655 4.089 2 HA THR 20 HA THR 20 6.574 -3.529 2.662 3 HB THR 20 HB THR 20 3.576 -3.727 3.016 4 HG1 THR 20 HG1 THR 20 4.977 -4.257 4.862 5 HG21 THR 20 HG21 THR 20 4.706 -4.693 0.887 6 HG23 THR 20 HG22 THR 20 3.554 -5.669 1.799 7 HG22 THR 20 HG23 THR 20 5.286 -5.938 1.992 No H/Q in entry = 7 In of MODEL 37 1 H THR 21 H THR 21 6.726 -3.317 0.489 2 HA THR 21 HA THR 21 6.034 -0.905 -0.726 3 HB THR 21 HB THR 21 6.316 -2.868 -2.760 4 HG1 THR 21 HG1 THR 21 7.171 -4.371 -1.480 5 HG23 THR 21 HG21 THR 21 7.470 -1.053 -3.355 6 HG22 THR 21 HG22 THR 21 8.796 -1.836 -2.494 7 HG21 THR 21 HG23 THR 21 7.825 -0.603 -1.687 No H/Q in entry = 7 In of MODEL 37 1 H CYS 22 H CYS 22 4.206 -0.153 -1.546 2 HA CYS 22 HA CYS 22 2.039 -2.064 -2.094 3 HB2 CYS 22 HB2 CYS 22 0.542 -0.038 -1.860 4 HB3 CYS 22 HB3 CYS 22 1.347 -0.561 -0.385 No H/Q in entry = 4 In of MODEL 37 1 H TRP 23 H TRP 23 4.250 -1.211 -3.923 2 HA TRP 23 HA TRP 23 2.654 -0.894 -6.244 3 HB2 TRP 23 HB2 TRP 23 3.155 1.497 -5.006 4 HB3 TRP 23 HB3 TRP 23 4.476 1.406 -6.165 5 HD1 TRP 23 HD1 TRP 23 1.980 -0.353 -7.947 6 HE1 TRP 23 HE1 TRP 23 0.586 1.162 -9.491 7 HE3 TRP 23 HE3 TRP 23 3.200 4.167 -5.934 8 HZ2 TRP 23 HZ2 TRP 23 0.077 3.918 -9.806 9 HZ3 TRP 23 HZ3 TRP 23 2.226 6.203 -6.916 10 HH2 TRP 23 HH2 TRP 23 0.700 6.077 -8.816 No H/Q in entry = 10 In of MODEL 37 1 H LYS 24 H LYS 24 5.909 0.300 -5.506 2 HA LYS 24 HA LYS 24 7.966 -0.295 -6.282 3 HB2 LYS 24 HB2 LYS 24 7.371 -2.468 -5.284 4 HB3 LYS 24 HB3 LYS 24 6.651 -2.959 -6.809 5 HG2 LYS 24 HG2 LYS 24 8.670 -3.269 -7.826 6 HG3 LYS 24 HG3 LYS 24 9.483 -2.066 -6.823 7 HD2 LYS 24 HD2 LYS 24 10.292 -4.247 -6.218 8 HD3 LYS 24 HD3 LYS 24 9.296 -3.628 -4.899 9 HE2 LYS 24 HE2 LYS 24 7.874 -5.210 -6.935 10 HE3 LYS 24 HE3 LYS 24 9.045 -6.101 -5.964 11 HZ3 LYS 24 HZ1 LYS 24 7.833 -5.831 -4.086 12 HZ2 LYS 24 HZ2 LYS 24 6.558 -5.754 -5.195 13 HZ1 LYS 24 HZ3 LYS 24 7.204 -4.330 -4.550 No H/Q in entry = 13 In of MODEL 37 1 H THR 25 H THR 25 6.013 0.913 -8.035 2 HA THR 25 HA THR 25 6.084 -0.270 -10.607 3 HB THR 25 HB THR 25 5.713 2.660 -9.972 4 HG1 THR 25 HG1 THR 25 3.878 2.171 -9.118 5 HG23 THR 25 HG21 THR 25 5.835 2.324 -12.326 6 HG22 THR 25 HG22 THR 25 4.144 2.567 -11.893 7 HG21 THR 25 HG23 THR 25 4.741 0.944 -12.238 No H/Q in entry = 7 In of MODEL 37 1 H SER 26 H SER 26 7.106 0.805 -12.523 2 HA SER 26 HA SER 26 9.910 0.876 -12.190 3 HB2 SER 26 HB2 SER 26 8.515 1.958 -14.623 4 HB3 SER 26 HB3 SER 26 10.043 1.083 -14.521 5 HG SER 26 HG SER 26 7.662 0.087 -15.006 No H/Q in entry = 5 In of MODEL 37 1 H VAL 27 H VAL 27 7.489 3.373 -12.188 2 HA VAL 27 HA VAL 27 9.628 5.363 -11.836 3 HB VAL 27 HB VAL 27 8.621 5.596 -14.091 4 HG12 VAL 27 HG11 VAL 27 6.305 6.498 -14.238 5 HG11 VAL 27 HG12 VAL 27 6.097 6.118 -12.528 6 HG13 VAL 27 HG13 VAL 27 6.387 4.823 -13.690 7 HG22 VAL 27 HG21 VAL 27 9.283 7.697 -13.783 8 HG21 VAL 27 HG22 VAL 27 8.873 7.632 -12.069 9 HG23 VAL 27 HG23 VAL 27 7.645 8.079 -13.253 No H/Q in entry = 9 In of MODEL 37 1 H SER 28 H SER 28 8.146 3.928 -9.828 2 HA SER 28 HA SER 28 7.089 6.222 -8.396 3 HB2 SER 28 HB2 SER 28 5.339 4.432 -9.657 4 HB3 SER 28 HB3 SER 28 5.300 3.994 -7.949 5 HG SER 28 HG SER 28 4.794 6.537 -9.097 No H/Q in entry = 5 In of MODEL 37 1 H SER 29 H SER 29 6.812 2.735 -7.843 2 HA SER 29 HA SER 29 7.415 1.438 -6.076 3 HB2 SER 29 HB2 SER 29 9.882 3.149 -6.403 4 HB3 SER 29 HB3 SER 29 9.810 1.778 -5.295 5 HG SER 29 HG SER 29 9.380 1.691 -8.101 No H/Q in entry = 5 In of MODEL 37 1 H HIS 30 H HIS 30 6.015 1.875 -4.465 2 HA HIS 30 HA HIS 30 6.884 3.834 -2.452 3 HB2 HIS 30 HB2 HIS 30 4.027 3.297 -3.283 4 HB3 HIS 30 HB3 HIS 30 4.567 4.483 -2.094 5 HD1 HIS 30 HD1 HIS 30 4.321 6.736 -3.092 6 HD2 HIS 30 HD2 HIS 30 5.670 3.950 -5.864 7 HE1 HIS 30 HE1 HIS 30 4.739 8.037 -5.206 8 HE2 HIS 30 HE2 HIS 30 5.706 6.362 -6.808 No H/Q in entry = 8 In of MODEL 37 1 H TYR 31 H TYR 31 5.583 3.466 -0.339 2 HA TYR 31 HA TYR 31 5.284 0.581 0.155 3 HB2 TYR 31 HB2 TYR 31 6.964 2.578 1.617 4 HB3 TYR 31 HB3 TYR 31 6.240 1.249 2.516 5 HD1 TYR 31 HD1 TYR 31 8.526 2.063 -0.280 6 HD2 TYR 31 HD2 TYR 31 7.151 -0.932 2.409 7 HE1 TYR 31 HE1 TYR 31 10.372 0.597 -0.980 8 HE2 TYR 31 HE2 TYR 31 8.993 -2.407 1.718 9 HH TYR 31 HH TYR 31 11.660 -1.353 0.036 No H/Q in entry = 9 In of MODEL 37 1 H CYS 32 H CYS 32 3.998 0.055 2.062 2 HA CYS 32 HA CYS 32 1.745 1.871 2.299 3 HB2 CYS 32 HB2 CYS 32 1.893 -0.847 2.130 4 HB3 CYS 32 HB3 CYS 32 1.726 -0.628 3.868 No H/Q in entry = 4 In of MODEL 37 1 H THR 33 H THR 33 0.874 2.531 4.324 2 HA THR 33 HA THR 33 2.910 2.727 6.442 3 HB THR 33 HB THR 33 2.476 4.913 5.672 4 HG1 THR 33 HG1 THR 33 0.677 4.599 7.835 5 HG23 THR 33 HG21 THR 33 0.672 5.234 4.415 6 HG22 THR 33 HG22 THR 33 -0.165 5.548 5.936 7 HG21 THR 33 HG23 THR 33 -0.228 3.942 5.210 No H/Q in entry = 7 In of MODEL 37 1 H GLY 34 H GLY 34 0.830 0.611 5.936 2 HA3 GLY 34 HA2 GLY 34 -0.724 -0.612 7.114 3 HA2 GLY 34 HA3 GLY 34 0.192 -0.083 8.516 No H/Q in entry = 3 In of MODEL 37 1 H ARG 35 H ARG 35 -1.491 2.178 6.455 2 HA ARG 35 HA ARG 35 -3.355 2.707 8.668 3 HB2 ARG 35 HB2 ARG 35 -1.634 4.458 7.589 4 HB3 ARG 35 HB3 ARG 35 -2.995 4.704 6.504 5 HG2 ARG 35 HG2 ARG 35 -3.354 4.784 9.475 6 HG3 ARG 35 HG3 ARG 35 -2.796 6.197 8.578 7 HD2 ARG 35 HD2 ARG 35 -5.200 4.778 7.569 8 HD3 ARG 35 HD3 ARG 35 -5.372 5.732 9.041 9 HE ARG 35 HE ARG 35 -4.070 7.138 6.899 10 HH11 ARG 35 HH11 ARG 35 -7.149 6.287 8.306 11 HH12 ARG 35 HH12 ARG 35 -7.980 7.638 7.613 12 HH21 ARG 35 HH21 ARG 35 -5.163 8.917 5.987 13 HH22 ARG 35 HH22 ARG 35 -6.854 9.131 6.296 No H/Q in entry = 13 In of MODEL 37 1 H SER 36 H SER 36 -3.292 3.169 5.147 2 HA SER 36 HA SER 36 -5.999 2.018 5.025 3 HB2 SER 36 HB2 SER 36 -6.410 3.688 3.128 4 HB3 SER 36 HB3 SER 36 -6.389 4.341 4.766 5 HG SER 36 HG SER 36 -4.483 4.592 2.721 No H/Q in entry = 5 In of MODEL 37 1 H CYS 37 H CYS 37 -6.581 1.510 2.646 2 HA CYS 37 HA CYS 37 -4.428 -0.133 1.609 3 HB2 CYS 37 HB2 CYS 37 -7.361 0.095 0.987 4 HB3 CYS 37 HB3 CYS 37 -6.277 -0.853 -0.023 No H/Q in entry = 4 In of MODEL 37 1 H GLU 38 H GLU 38 -5.132 3.003 1.228 2 HA GLU 38 HA GLU 38 -4.818 3.109 -1.668 3 HB2 GLU 38 HB2 GLU 38 -5.003 5.454 0.216 4 HB3 GLU 38 HB3 GLU 38 -5.329 5.427 -1.511 5 HG2 GLU 38 HG2 GLU 38 -7.179 3.709 -0.828 6 HG3 GLU 38 HG3 GLU 38 -7.009 4.473 0.752 No H/Q in entry = 6 In of MODEL 37 1 H CYS 39 H CYS 39 -2.713 2.447 -2.011 2 HA CYS 39 HA CYS 39 -0.432 3.090 -0.635 3 HB2 CYS 39 HB2 CYS 39 -0.573 1.507 -2.553 4 HB3 CYS 39 HB3 CYS 39 -0.653 2.884 -3.646 No H/Q in entry = 4 In of MODEL 37 1 HA PRO 40 HA PRO 40 -0.184 7.535 -0.912 2 HB2 PRO 40 HB2 PRO 40 2.549 7.675 -0.422 3 HB3 PRO 40 HB3 PRO 40 1.288 7.640 0.814 4 HG2 PRO 40 HG2 PRO 40 2.985 5.416 -0.229 5 HG3 PRO 40 HG3 PRO 40 2.443 5.735 1.430 6 HD2 PRO 40 HD2 PRO 40 1.289 3.844 -0.070 7 HD3 PRO 40 HD3 PRO 40 0.332 4.847 1.042 No H/Q in entry = 7 In of MODEL 37 1 H SER 41 H SER 41 0.823 9.161 -2.214 2 HA SER 41 HA SER 41 1.729 8.108 -4.789 3 HB2 SER 41 HB2 SER 41 0.938 10.077 -5.775 4 HB3 SER 41 HB3 SER 41 -0.224 9.796 -4.479 5 HG SER 41 HG SER 41 0.337 11.650 -3.697 No H/Q in entry = 5 In of MODEL 37 1 H TYR 42 H TYR 42 3.448 8.365 -2.362 2 HA TYR 42 HA TYR 42 5.609 9.857 -3.653 3 HB2 TYR 42 HB2 TYR 42 6.262 10.938 -1.587 4 HB3 TYR 42 HB3 TYR 42 4.584 11.338 -1.937 5 HD1 TYR 42 HD1 TYR 42 6.864 9.832 0.414 6 HD2 TYR 42 HD2 TYR 42 2.761 10.167 -0.661 7 HE1 TYR 42 HE1 TYR 42 6.220 9.038 2.649 8 HE2 TYR 42 HE2 TYR 42 2.105 9.375 1.571 9 HH TYR 42 HH TYR 42 3.028 8.096 3.417 No H/Q in entry = 9 In of MODEL 37 1 HA PRO 43 HA PRO 43 7.931 6.247 -2.606 2 HB2 PRO 43 HB2 PRO 43 10.447 7.235 -2.666 3 HB3 PRO 43 HB3 PRO 43 9.485 7.000 -4.131 4 HG2 PRO 43 HG2 PRO 43 9.964 9.508 -2.562 5 HG3 PRO 43 HG3 PRO 43 9.991 9.267 -4.320 6 HD2 PRO 43 HD2 PRO 43 7.860 10.326 -3.024 7 HD3 PRO 43 HD3 PRO 43 7.694 9.342 -4.492 No H/Q in entry = 7 In of MODEL 37 1 H GLY 44 H GLY 44 9.144 5.272 -0.931 2 HA3 GLY 44 HA2 GLY 44 9.097 6.814 1.577 3 HA2 GLY 44 HA3 GLY 44 9.018 5.063 1.462 No H/Q in entry = 3 In of MODEL 37 1 H ASN 45 H ASN 45 11.282 6.917 -0.433 2 HA ASN 45 HA ASN 45 13.462 5.901 1.271 3 HB2 ASN 45 HB2 ASN 45 14.844 5.835 -0.802 4 HB3 ASN 45 HB3 ASN 45 13.472 4.732 -0.846 5 HD21 ASN 45 HD21 ASN 45 14.081 4.909 -3.186 6 HD22 ASN 45 HD22 ASN 45 13.298 6.142 -4.108 No H/Q in entry = 6 In of MODEL 37 1 H GLY 46 H GLY 46 12.088 8.458 1.504 2 HA3 GLY 46 HA2 GLY 46 13.731 10.264 2.322 3 HA2 GLY 46 HA3 GLY 46 14.183 10.331 0.626 No H/Q in entry = 3 In of MODEL 38 1 H1 ALA 1 H2 ALA 1 -15.916 -7.954 10.018 2 H2 ALA 1 H1 ALA 1 -14.431 -7.186 10.407 3 H3 ALA 1 H3 ALA 1 -15.713 -6.275 9.726 4 HA ALA 1 HA ALA 1 -14.202 -6.633 8.036 5 HB3 ALA 1 HB1 ALA 1 -14.219 -9.503 8.948 6 HB2 ALA 1 HB2 ALA 1 -12.868 -8.370 8.981 7 HB1 ALA 1 HB3 ALA 1 -13.491 -8.955 7.438 No H/Q in entry = 7 In of MODEL 38 1 H MET 2 H MET 2 -16.083 -5.868 7.009 2 HA MET 2 HA MET 2 -17.920 -7.927 5.998 3 HB2 MET 2 HB2 MET 2 -18.255 -4.923 6.058 4 HB3 MET 2 HB3 MET 2 -19.456 -6.080 5.502 5 HG2 MET 2 HG2 MET 2 -19.401 -7.072 7.815 6 HG3 MET 2 HG3 MET 2 -18.438 -5.677 8.297 7 HE2 MET 2 HE1 MET 2 -21.037 -4.744 10.178 8 HE1 MET 2 HE2 MET 2 -20.523 -6.393 9.821 9 HE3 MET 2 HE3 MET 2 -22.188 -5.900 9.508 No H/Q in entry = 9 In of MODEL 38 1 H ASP 3 H ASP 3 -16.413 -4.898 4.860 2 HA ASP 3 HA ASP 3 -16.376 -6.030 2.148 3 HB2 ASP 3 HB2 ASP 3 -16.478 -3.228 3.207 4 HB3 ASP 3 HB3 ASP 3 -15.820 -3.526 1.601 No H/Q in entry = 4 In of MODEL 38 1 H CYS 4 H CYS 4 -14.500 -6.129 0.959 2 HA CYS 4 HA CYS 4 -12.050 -6.183 2.485 3 HB2 CYS 4 HB2 CYS 4 -12.804 -6.942 -0.322 4 HB3 CYS 4 HB3 CYS 4 -11.112 -6.833 0.153 No H/Q in entry = 4 In of MODEL 38 1 H THR 5 H THR 5 -10.612 -4.605 2.627 2 HA THR 5 HA THR 5 -10.989 -2.056 1.542 3 HB THR 5 HB THR 5 -8.258 -3.023 2.290 4 HG1 THR 5 HG1 THR 5 -10.372 -2.569 4.123 5 HG22 THR 5 HG21 THR 5 -9.411 -0.662 3.574 6 HG21 THR 5 HG22 THR 5 -9.216 -0.533 1.826 7 HG23 THR 5 HG23 THR 5 -7.824 -0.903 2.843 No H/Q in entry = 7 In of MODEL 38 1 H THR 6 H THR 6 -11.250 -2.070 -0.671 2 HA THR 6 HA THR 6 -9.270 -3.307 -2.379 3 HB THR 6 HB THR 6 -10.759 -1.974 -4.134 4 HG1 THR 6 HG1 THR 6 -12.510 -1.165 -3.333 5 HG23 THR 6 HG21 THR 6 -11.395 -4.027 -4.623 6 HG22 THR 6 HG22 THR 6 -12.522 -4.004 -3.266 7 HG21 THR 6 HG23 THR 6 -10.871 -4.580 -3.032 No H/Q in entry = 7 In of MODEL 38 1 H GLY 7 H GLY 7 -7.518 -2.355 -3.176 2 HA3 GLY 7 HA2 GLY 7 -7.243 0.169 -4.204 3 HA2 GLY 7 HA3 GLY 7 -6.898 0.361 -2.493 No H/Q in entry = 3 In of MODEL 38 1 HA PRO 8 HA PRO 8 -3.054 -1.076 -4.759 2 HB2 PRO 8 HB2 PRO 8 -1.560 1.146 -4.592 3 HB3 PRO 8 HB3 PRO 8 -2.757 0.925 -5.874 4 HG2 PRO 8 HG2 PRO 8 -2.967 2.501 -3.339 5 HG3 PRO 8 HG3 PRO 8 -3.498 2.936 -4.973 6 HD2 PRO 8 HD2 PRO 8 -5.172 1.966 -3.032 7 HD3 PRO 8 HD3 PRO 8 -5.463 1.777 -4.772 No H/Q in entry = 7 In of MODEL 38 1 H CYS 9 H CYS 9 -3.759 0.335 -1.680 2 HA CYS 9 HA CYS 9 -1.149 -0.474 -0.622 3 HB2 CYS 9 HB2 CYS 9 -2.435 1.811 -0.160 4 HB3 CYS 9 HB3 CYS 9 -3.174 0.849 1.112 No H/Q in entry = 4 In of MODEL 38 1 H CYS 10 H CYS 10 -3.473 -2.297 -1.330 2 HA CYS 10 HA CYS 10 -3.511 -3.712 1.246 3 HB2 CYS 10 HB2 CYS 10 -5.867 -3.488 -0.634 4 HB3 CYS 10 HB3 CYS 10 -5.825 -4.393 0.876 No H/Q in entry = 4 In of MODEL 38 1 H ARG 11 H ARG 11 -3.079 -5.841 1.149 2 HA ARG 11 HA ARG 11 -1.862 -6.969 -1.073 3 HB2 ARG 11 HB2 ARG 11 -1.535 -7.832 1.184 4 HB3 ARG 11 HB3 ARG 11 -3.210 -8.360 1.249 5 HG2 ARG 11 HG2 ARG 11 -2.647 -9.816 -0.771 6 HG3 ARG 11 HG3 ARG 11 -0.959 -9.478 -0.383 7 HD2 ARG 11 HD2 ARG 11 -1.199 -11.356 0.862 8 HD3 ARG 11 HD3 ARG 11 -1.810 -10.199 2.043 9 HE ARG 11 HE ARG 11 -4.022 -10.932 0.647 10 HH11 ARG 11 HH11 ARG 11 -1.545 -12.695 2.359 11 HH12 ARG 11 HH12 ARG 11 -2.597 -14.000 2.792 12 HH21 ARG 11 HH21 ARG 11 -5.408 -12.648 1.215 13 HH22 ARG 11 HH22 ARG 11 -4.790 -13.974 2.142 No H/Q in entry = 13 In of MODEL 38 1 H GLN 12 H GLN 12 -4.890 -8.297 0.245 2 HA GLN 12 HA GLN 12 -6.064 -8.278 -2.424 3 HB2 GLN 12 HB2 GLN 12 -4.730 -10.472 -1.828 4 HB3 GLN 12 HB3 GLN 12 -6.188 -10.853 -0.923 5 HG2 GLN 12 HG2 GLN 12 -7.478 -11.040 -2.807 6 HG3 GLN 12 HG3 GLN 12 -6.436 -9.982 -3.757 7 HE21 GLN 12 HE21 GLN 12 -7.218 -13.174 -2.958 8 HE22 GLN 12 HE22 GLN 12 -5.941 -13.961 -3.816 No H/Q in entry = 8 In of MODEL 38 1 H CYS 13 H CYS 13 -6.463 -7.484 0.676 2 HA CYS 13 HA CYS 13 -9.198 -7.053 0.533 3 HB2 CYS 13 HB2 CYS 13 -9.467 -9.474 0.636 4 HB3 CYS 13 HB3 CYS 13 -8.493 -9.543 2.099 No H/Q in entry = 4 In of MODEL 38 1 H LYS 14 H LYS 14 -6.385 -7.601 2.562 2 HA LYS 14 HA LYS 14 -7.521 -5.748 4.548 3 HB2 LYS 14 HB2 LYS 14 -5.568 -8.014 4.794 4 HB3 LYS 14 HB3 LYS 14 -5.606 -6.732 5.997 5 HG2 LYS 14 HG2 LYS 14 -7.714 -7.317 6.746 6 HG3 LYS 14 HG3 LYS 14 -8.118 -8.169 5.254 7 HD2 LYS 14 HD2 LYS 14 -7.733 -9.752 7.060 8 HD3 LYS 14 HD3 LYS 14 -6.483 -9.912 5.824 9 HE2 LYS 14 HE2 LYS 14 -4.853 -8.969 7.162 10 HE3 LYS 14 HE3 LYS 14 -6.025 -8.119 8.168 11 HZ2 LYS 14 HZ1 LYS 14 -5.161 -10.923 8.291 12 HZ1 LYS 14 HZ2 LYS 14 -6.720 -10.526 8.811 13 HZ3 LYS 14 HZ3 LYS 14 -5.376 -9.809 9.546 No H/Q in entry = 13 In of MODEL 38 1 H LEU 15 H LEU 15 -6.142 -4.161 5.477 2 HA LEU 15 HA LEU 15 -4.599 -2.734 3.630 3 HB2 LEU 15 HB2 LEU 15 -5.641 -2.271 6.150 4 HB3 LEU 15 HB3 LEU 15 -3.910 -2.208 6.419 5 HG LEU 15 HG LEU 15 -4.642 0.014 6.002 6 HD13 LEU 15 HD11 LEU 15 -2.998 0.561 4.581 7 HD12 LEU 15 HD12 LEU 15 -3.644 -0.448 3.287 8 HD11 LEU 15 HD13 LEU 15 -2.665 -1.171 4.563 9 HD22 LEU 15 HD21 LEU 15 -6.300 0.599 4.623 10 HD21 LEU 15 HD22 LEU 15 -6.646 -1.127 4.521 11 HD23 LEU 15 HD23 LEU 15 -5.649 -0.353 3.289 No H/Q in entry = 11 In of MODEL 38 1 H LYS 16 H LYS 16 -2.616 -3.102 2.892 2 HA LYS 16 HA LYS 16 -0.977 -5.187 3.713 3 HB2 LYS 16 HB2 LYS 16 -0.828 -3.000 1.835 4 HB3 LYS 16 HB3 LYS 16 0.732 -3.239 2.611 5 HG2 LYS 16 HG2 LYS 16 0.772 -5.547 1.919 6 HG3 LYS 16 HG3 LYS 16 -0.854 -5.405 1.247 7 HD2 LYS 16 HD2 LYS 16 1.123 -3.452 0.258 8 HD3 LYS 16 HD3 LYS 16 1.402 -5.132 -0.206 9 HE2 LYS 16 HE2 LYS 16 -1.081 -5.139 -0.875 10 HE3 LYS 16 HE3 LYS 16 -0.960 -3.381 -0.798 11 HZ1 LYS 16 HZ1 LYS 16 1.006 -4.905 -2.368 12 HZ3 LYS 16 HZ2 LYS 16 0.473 -3.313 -2.575 13 HZ2 LYS 16 HZ3 LYS 16 -0.526 -4.603 -3.021 No H/Q in entry = 13 In of MODEL 38 1 HA PRO 17 HA PRO 17 0.973 -3.825 7.433 2 HB2 PRO 17 HB2 PRO 17 3.450 -4.972 7.113 3 HB3 PRO 17 HB3 PRO 17 2.012 -5.846 7.651 4 HG2 PRO 17 HG2 PRO 17 3.234 -5.700 4.925 5 HG3 PRO 17 HG3 PRO 17 2.545 -7.098 5.772 6 HD2 PRO 17 HD2 PRO 17 1.182 -5.795 3.858 7 HD3 PRO 17 HD3 PRO 17 0.367 -6.483 5.278 No H/Q in entry = 7 In of MODEL 38 1 H ALA 18 H ALA 18 1.890 -1.951 7.987 2 HA ALA 18 HA ALA 18 2.879 -0.089 6.211 3 HB1 ALA 18 HB1 ALA 18 3.583 -0.312 9.136 4 HB3 ALA 18 HB2 ALA 18 2.124 0.437 8.488 5 HB2 ALA 18 HB3 ALA 18 3.704 1.138 8.138 No H/Q in entry = 5 In of MODEL 38 1 H GLY 19 H GLY 19 5.013 0.753 5.846 2 HA3 GLY 19 HA2 GLY 19 7.276 0.599 5.452 3 HA2 GLY 19 HA3 GLY 19 7.347 -0.647 6.690 No H/Q in entry = 3 In of MODEL 38 1 H THR 20 H THR 20 5.123 -1.113 4.102 2 HA THR 20 HA THR 20 7.008 -2.942 2.772 3 HB THR 20 HB THR 20 4.091 -3.464 3.379 4 HG1 THR 20 HG1 THR 20 4.807 -4.456 5.064 5 HG22 THR 20 HG21 THR 20 5.734 -5.695 2.473 6 HG21 THR 20 HG22 THR 20 5.435 -4.470 1.240 7 HG23 THR 20 HG23 THR 20 4.079 -5.251 2.054 No H/Q in entry = 7 In of MODEL 38 1 H THR 21 H THR 21 7.110 -2.755 0.610 2 HA THR 21 HA THR 21 6.005 -0.611 -0.754 3 HB THR 21 HB THR 21 6.418 -2.552 -2.715 4 HG1 THR 21 HG1 THR 21 7.363 -4.063 -1.544 5 HG22 THR 21 HG21 THR 21 8.893 -1.303 -2.059 6 HG21 THR 21 HG22 THR 21 7.580 -0.136 -1.897 7 HG23 THR 21 HG23 THR 21 7.813 -0.998 -3.419 No H/Q in entry = 7 In of MODEL 38 1 H CYS 22 H CYS 22 4.221 -0.288 -2.012 2 HA CYS 22 HA CYS 22 2.324 -2.495 -2.322 3 HB2 CYS 22 HB2 CYS 22 0.472 -1.128 -1.507 4 HB3 CYS 22 HB3 CYS 22 1.697 -1.324 -0.260 No H/Q in entry = 4 In of MODEL 38 1 H TRP 23 H TRP 23 4.090 -0.925 -4.142 2 HA TRP 23 HA TRP 23 2.102 -0.456 -6.161 3 HB2 TRP 23 HB2 TRP 23 2.543 1.730 -4.697 4 HB3 TRP 23 HB3 TRP 23 3.893 1.888 -5.817 5 HD1 TRP 23 HD1 TRP 23 1.496 0.303 -7.896 6 HE1 TRP 23 HE1 TRP 23 0.070 1.972 -9.239 7 HE3 TRP 23 HE3 TRP 23 2.509 4.544 -5.244 8 HZ2 TRP 23 HZ2 TRP 23 -0.543 4.722 -9.178 9 HZ3 TRP 23 HZ3 TRP 23 1.468 6.657 -5.953 10 HH2 TRP 23 HH2 TRP 23 -0.026 6.743 -7.882 No H/Q in entry = 10 In of MODEL 38 1 H LYS 24 H LYS 24 5.457 0.575 -5.594 2 HA LYS 24 HA LYS 24 7.308 0.429 -6.932 3 HB2 LYS 24 HB2 LYS 24 7.937 -1.850 -7.545 4 HB3 LYS 24 HB3 LYS 24 7.270 -1.804 -5.919 5 HG2 LYS 24 HG2 LYS 24 5.265 -2.819 -6.596 6 HG3 LYS 24 HG3 LYS 24 5.601 -2.529 -8.304 7 HD2 LYS 24 HD2 LYS 24 6.210 -4.716 -8.214 8 HD3 LYS 24 HD3 LYS 24 7.744 -4.003 -7.710 9 HE2 LYS 24 HE2 LYS 24 7.504 -5.510 -6.028 10 HE3 LYS 24 HE3 LYS 24 6.585 -4.182 -5.322 11 HZ3 LYS 24 HZ1 LYS 24 5.231 -6.048 -5.082 12 HZ2 LYS 24 HZ2 LYS 24 5.562 -6.623 -6.637 13 HZ1 LYS 24 HZ3 LYS 24 4.587 -5.257 -6.432 No H/Q in entry = 13 In of MODEL 38 1 H THR 25 H THR 25 5.366 1.691 -8.266 2 HA THR 25 HA THR 25 4.629 0.577 -10.754 3 HB THR 25 HB THR 25 4.820 3.456 -9.847 4 HG1 THR 25 HG1 THR 25 2.562 3.178 -9.568 5 HG22 THR 25 HG21 THR 25 2.839 2.824 -11.878 6 HG21 THR 25 HG22 THR 25 4.503 2.685 -12.446 7 HG23 THR 25 HG23 THR 25 3.935 4.199 -11.741 No H/Q in entry = 7 In of MODEL 38 1 H SER 26 H SER 26 6.981 -0.243 -11.048 2 HA SER 26 HA SER 26 8.759 -0.298 -12.463 3 HB2 SER 26 HB2 SER 26 8.032 2.435 -13.499 4 HB3 SER 26 HB3 SER 26 8.860 1.125 -14.340 5 HG SER 26 HG SER 26 6.954 0.621 -15.048 No H/Q in entry = 5 In of MODEL 38 1 H VAL 27 H VAL 27 8.253 3.033 -11.393 2 HA VAL 27 HA VAL 27 10.940 3.001 -10.209 3 HB VAL 27 HB VAL 27 10.772 4.314 -12.368 4 HG12 VAL 27 HG11 VAL 27 9.179 6.203 -10.636 5 HG11 VAL 27 HG12 VAL 27 8.553 5.275 -11.999 6 HG13 VAL 27 HG13 VAL 27 9.761 6.532 -12.268 7 HG22 VAL 27 HG21 VAL 27 12.249 5.998 -11.611 8 HG21 VAL 27 HG22 VAL 27 12.488 4.623 -10.532 9 HG23 VAL 27 HG23 VAL 27 11.532 6.006 -10.000 No H/Q in entry = 9 In of MODEL 38 1 H SER 28 H SER 28 7.718 4.413 -10.222 2 HA SER 28 HA SER 28 8.049 5.781 -7.730 3 HB2 SER 28 HB2 SER 28 5.280 5.304 -8.403 4 HB3 SER 28 HB3 SER 28 6.173 6.824 -8.382 5 HG SER 28 HG SER 28 5.245 5.681 -10.478 No H/Q in entry = 5 In of MODEL 38 1 H SER 29 H SER 29 8.737 4.169 -6.285 2 HA SER 29 HA SER 29 6.818 2.033 -5.684 3 HB2 SER 29 HB2 SER 29 9.550 1.935 -5.903 4 HB3 SER 29 HB3 SER 29 9.338 2.095 -4.160 5 HG SER 29 HG SER 29 9.272 -0.070 -4.657 No H/Q in entry = 5 In of MODEL 38 1 H HIS 30 H HIS 30 5.322 2.598 -4.253 2 HA HIS 30 HA HIS 30 6.093 4.365 -2.031 3 HB2 HIS 30 HB2 HIS 30 3.304 3.833 -3.068 4 HB3 HIS 30 HB3 HIS 30 3.794 5.076 -1.917 5 HD1 HIS 30 HD1 HIS 30 3.454 7.230 -3.124 6 HD2 HIS 30 HD2 HIS 30 5.301 4.377 -5.509 7 HE1 HIS 30 HE1 HIS 30 4.026 8.410 -5.274 8 HE2 HIS 30 HE2 HIS 30 5.244 6.695 -6.647 No H/Q in entry = 8 In of MODEL 38 1 H TYR 31 H TYR 31 6.153 3.552 -0.057 2 HA TYR 31 HA TYR 31 5.344 0.828 0.426 3 HB2 TYR 31 HB2 TYR 31 6.761 2.941 2.015 4 HB3 TYR 31 HB3 TYR 31 6.132 1.512 2.827 5 HD1 TYR 31 HD1 TYR 31 8.126 0.447 3.473 6 HD2 TYR 31 HD2 TYR 31 7.614 1.656 -0.574 7 HE1 TYR 31 HE1 TYR 31 10.150 -0.801 2.851 8 HE2 TYR 31 HE2 TYR 31 9.638 0.411 -1.208 9 HH TYR 31 HH TYR 31 10.902 -1.759 -0.052 No H/Q in entry = 9 In of MODEL 38 1 H CYS 32 H CYS 32 3.856 0.141 2.029 2 HA CYS 32 HA CYS 32 1.522 1.809 2.206 3 HB2 CYS 32 HB2 CYS 32 2.188 -1.004 2.723 4 HB3 CYS 32 HB3 CYS 32 1.019 -0.336 3.854 No H/Q in entry = 4 In of MODEL 38 1 H THR 33 H THR 33 0.484 2.457 4.149 2 HA THR 33 HA THR 33 2.384 2.964 6.332 3 HB THR 33 HB THR 33 1.057 4.869 6.922 4 HG1 THR 33 HG1 THR 33 -0.790 4.073 4.926 5 HG21 THR 33 HG21 THR 33 2.029 4.596 4.227 6 HG23 THR 33 HG22 THR 33 2.085 5.984 5.314 7 HG22 THR 33 HG23 THR 33 0.663 5.708 4.308 No H/Q in entry = 7 In of MODEL 38 1 H GLY 34 H GLY 34 0.414 0.616 5.677 2 HA3 GLY 34 HA2 GLY 34 -1.025 -0.765 6.830 3 HA2 GLY 34 HA3 GLY 34 0.020 -0.377 8.188 No H/Q in entry = 3 In of MODEL 38 1 H ARG 35 H ARG 35 -2.486 1.388 6.348 2 HA ARG 35 HA ARG 35 -4.189 1.534 8.655 3 HB2 ARG 35 HB2 ARG 35 -2.356 3.332 8.926 4 HB3 ARG 35 HB3 ARG 35 -3.198 4.178 7.635 5 HG2 ARG 35 HG2 ARG 35 -5.272 3.683 9.250 6 HG3 ARG 35 HG3 ARG 35 -3.977 3.750 10.447 7 HD2 ARG 35 HD2 ARG 35 -4.814 5.877 8.492 8 HD3 ARG 35 HD3 ARG 35 -4.835 5.950 10.253 9 HE ARG 35 HE ARG 35 -2.595 6.440 8.523 10 HH11 ARG 35 HH11 ARG 35 -3.567 5.482 11.735 11 HH12 ARG 35 HH12 ARG 35 -2.080 5.980 12.469 12 HH21 ARG 35 HH21 ARG 35 -0.639 7.096 9.487 13 HH22 ARG 35 HH22 ARG 35 -0.418 6.897 11.193 No H/Q in entry = 13 In of MODEL 38 1 H SER 36 H SER 36 -3.462 2.800 5.431 2 HA SER 36 HA SER 36 -6.333 2.603 4.819 3 HB2 SER 36 HB2 SER 36 -5.270 5.010 5.158 4 HB3 SER 36 HB3 SER 36 -4.737 4.750 3.497 5 HG SER 36 HG SER 36 -6.865 4.511 2.873 No H/Q in entry = 5 In of MODEL 38 1 H CYS 37 H CYS 37 -6.858 2.197 2.619 2 HA CYS 37 HA CYS 37 -5.039 0.422 1.329 3 HB2 CYS 37 HB2 CYS 37 -7.744 0.687 1.335 4 HB3 CYS 37 HB3 CYS 37 -7.348 1.411 -0.218 No H/Q in entry = 4 In of MODEL 38 1 H GLU 38 H GLU 38 -5.415 3.778 1.264 2 HA GLU 38 HA GLU 38 -4.502 4.114 -1.472 3 HB2 GLU 38 HB2 GLU 38 -6.139 5.687 -0.530 4 HB3 GLU 38 HB3 GLU 38 -4.979 6.158 0.705 5 HG2 GLU 38 HG2 GLU 38 -3.491 6.692 -1.413 6 HG3 GLU 38 HG3 GLU 38 -5.072 6.843 -2.178 No H/Q in entry = 6 In of MODEL 38 1 H CYS 39 H CYS 39 -2.425 3.680 -1.857 2 HA CYS 39 HA CYS 39 -0.368 3.760 0.069 3 HB2 CYS 39 HB2 CYS 39 -0.272 3.743 -2.952 4 HB3 CYS 39 HB3 CYS 39 1.158 3.609 -1.935 No H/Q in entry = 4 In of MODEL 38 1 HA PRO 40 HA PRO 40 0.807 7.987 0.462 2 HB2 PRO 40 HB2 PRO 40 3.591 7.034 -0.022 3 HB3 PRO 40 HB3 PRO 40 2.951 8.016 1.302 4 HG2 PRO 40 HG2 PRO 40 3.528 5.446 1.679 5 HG3 PRO 40 HG3 PRO 40 2.097 6.177 2.430 6 HD2 PRO 40 HD2 PRO 40 2.283 4.361 0.069 7 HD3 PRO 40 HD3 PRO 40 1.032 4.457 1.325 No H/Q in entry = 7 In of MODEL 38 1 H SER 41 H SER 41 2.313 9.643 -0.661 2 HA SER 41 HA SER 41 2.224 9.155 -3.567 3 HB2 SER 41 HB2 SER 41 0.624 10.904 -2.489 4 HB3 SER 41 HB3 SER 41 2.069 11.908 -2.372 5 HG SER 41 HG SER 41 2.319 11.648 -4.642 No H/Q in entry = 5 In of MODEL 38 1 H TYR 42 H TYR 42 4.455 8.509 -1.933 2 HA TYR 42 HA TYR 42 6.469 10.093 -3.282 3 HB2 TYR 42 HB2 TYR 42 7.705 10.678 -1.276 4 HB3 TYR 42 HB3 TYR 42 6.074 11.333 -1.172 5 HD1 TYR 42 HD1 TYR 42 4.407 10.249 0.327 6 HD2 TYR 42 HD2 TYR 42 8.498 9.085 0.302 7 HE1 TYR 42 HE1 TYR 42 4.100 9.145 2.503 8 HE2 TYR 42 HE2 TYR 42 8.203 7.976 2.476 9 HH TYR 42 HH TYR 42 6.264 6.964 3.779 No H/Q in entry = 9 In of MODEL 38 1 HA PRO 43 HA PRO 43 8.442 6.146 -3.410 2 HB2 PRO 43 HB2 PRO 43 11.015 6.880 -3.828 3 HB3 PRO 43 HB3 PRO 43 9.770 7.020 -5.074 4 HG2 PRO 43 HG2 PRO 43 10.871 9.127 -3.254 5 HG3 PRO 43 HG3 PRO 43 10.514 9.223 -4.989 6 HD2 PRO 43 HD2 PRO 43 8.847 10.214 -3.095 7 HD3 PRO 43 HD3 PRO 43 8.262 9.552 -4.634 No H/Q in entry = 7 In of MODEL 38 1 H GLY 44 H GLY 44 10.851 5.319 -2.589 2 HA3 GLY 44 HA2 GLY 44 10.542 5.177 0.252 3 HA2 GLY 44 HA3 GLY 44 11.821 4.430 -0.695 No H/Q in entry = 3 In of MODEL 38 1 H ASN 45 H ASN 45 13.615 5.817 -1.376 2 HA ASN 45 HA ASN 45 14.298 7.682 0.760 3 HB2 ASN 45 HB2 ASN 45 16.000 6.517 -1.455 4 HB3 ASN 45 HB3 ASN 45 16.591 7.536 -0.146 5 HD21 ASN 45 HD21 ASN 45 17.670 6.368 1.255 6 HD22 ASN 45 HD22 ASN 45 17.229 4.802 1.835 No H/Q in entry = 6 In of MODEL 38 1 H GLY 46 H GLY 46 13.528 9.680 0.400 2 HA3 GLY 46 HA2 GLY 46 14.428 11.047 -2.022 3 HA2 GLY 46 HA3 GLY 46 12.698 11.019 -1.716 No H/Q in entry = 3 In of MODEL 39 1 H1 ALA 1 H2 ALA 1 -8.664 -1.896 9.313 2 H2 ALA 1 H1 ALA 1 -8.454 -3.579 9.572 3 H3 ALA 1 H3 ALA 1 -7.461 -2.756 8.443 4 HA ALA 1 HA ALA 1 -9.101 -2.538 6.924 5 HB2 ALA 1 HB1 ALA 1 -10.173 -5.076 7.973 6 HB3 ALA 1 HB2 ALA 1 -8.424 -5.002 7.757 7 HB1 ALA 1 HB3 ALA 1 -9.496 -4.694 6.390 No H/Q in entry = 7 In of MODEL 39 1 H MET 2 H MET 2 -10.779 -1.199 6.862 2 HA MET 2 HA MET 2 -12.975 -1.592 8.780 3 HB2 MET 2 HB2 MET 2 -11.825 0.805 7.439 4 HB3 MET 2 HB3 MET 2 -13.552 0.808 7.772 5 HG2 MET 2 HG2 MET 2 -12.609 -0.003 10.159 6 HG3 MET 2 HG3 MET 2 -11.265 0.997 9.610 7 HE2 MET 2 HE1 MET 2 -13.435 2.952 7.710 8 HE1 MET 2 HE2 MET 2 -11.862 3.387 8.379 9 HE3 MET 2 HE3 MET 2 -13.287 4.342 8.786 No H/Q in entry = 9 In of MODEL 39 1 H ASP 3 H ASP 3 -12.167 -1.324 5.385 2 HA ASP 3 HA ASP 3 -14.660 -2.591 4.668 3 HB2 ASP 3 HB2 ASP 3 -15.138 -0.098 4.754 4 HB3 ASP 3 HB3 ASP 3 -14.024 0.075 3.401 No H/Q in entry = 4 In of MODEL 39 1 H CYS 4 H CYS 4 -11.851 -3.242 4.527 2 HA CYS 4 HA CYS 4 -10.388 -4.250 3.115 3 HB2 CYS 4 HB2 CYS 4 -12.870 -4.219 1.429 4 HB3 CYS 4 HB3 CYS 4 -11.348 -4.797 0.759 No H/Q in entry = 4 In of MODEL 39 1 H THR 5 H THR 5 -12.108 -2.359 0.667 2 HA THR 5 HA THR 5 -11.482 -0.561 -0.597 3 HB THR 5 HB THR 5 -8.982 -0.291 1.059 4 HG1 THR 5 HG1 THR 5 -11.548 0.746 1.671 5 HG21 THR 5 HG21 THR 5 -9.283 1.155 -0.956 6 HG23 THR 5 HG22 THR 5 -9.104 2.021 0.570 7 HG22 THR 5 HG23 THR 5 -10.699 1.847 -0.163 No H/Q in entry = 7 In of MODEL 39 1 H THR 6 H THR 6 -11.195 -2.431 -2.102 2 HA THR 6 HA THR 6 -8.750 -3.635 -2.651 3 HB THR 6 HB THR 6 -10.421 -3.004 -5.002 4 HG1 THR 6 HG1 THR 6 -12.146 -3.170 -3.742 5 HG21 THR 6 HG21 THR 6 -9.425 -5.554 -3.764 6 HG23 THR 6 HG22 THR 6 -8.821 -4.754 -5.215 7 HG22 THR 6 HG23 THR 6 -10.430 -5.478 -5.211 No H/Q in entry = 7 In of MODEL 39 1 H GLY 7 H GLY 7 -6.892 -2.938 -3.488 2 HA3 GLY 7 HA2 GLY 7 -6.718 -0.954 -5.520 3 HA2 GLY 7 HA3 GLY 7 -6.298 -0.274 -3.955 No H/Q in entry = 3 In of MODEL 39 1 HA PRO 8 HA PRO 8 -2.380 -1.969 -5.672 2 HB2 PRO 8 HB2 PRO 8 -0.783 -0.028 -4.668 3 HB3 PRO 8 HB3 PRO 8 -1.679 0.167 -6.179 4 HG2 PRO 8 HG2 PRO 8 -2.354 1.161 -3.436 5 HG3 PRO 8 HG3 PRO 8 -2.467 2.007 -4.990 6 HD2 PRO 8 HD2 PRO 8 -4.617 0.892 -3.769 7 HD3 PRO 8 HD3 PRO 8 -4.467 1.000 -5.535 No H/Q in entry = 7 In of MODEL 39 1 H CYS 9 H CYS 9 -2.779 -0.502 -2.440 2 HA CYS 9 HA CYS 9 -0.790 -2.150 -1.225 3 HB2 CYS 9 HB2 CYS 9 -2.577 -0.003 -0.408 4 HB3 CYS 9 HB3 CYS 9 -2.461 -1.259 0.819 No H/Q in entry = 4 In of MODEL 39 1 H CYS 10 H CYS 10 -4.267 -2.310 -1.601 2 HA CYS 10 HA CYS 10 -4.710 -4.461 0.196 3 HB2 CYS 10 HB2 CYS 10 -6.260 -2.834 -1.605 4 HB3 CYS 10 HB3 CYS 10 -6.703 -4.524 -1.797 No H/Q in entry = 4 In of MODEL 39 1 H ARG 11 H ARG 11 -5.652 -6.581 -0.596 2 HA ARG 11 HA ARG 11 -4.862 -7.609 -3.128 3 HB2 ARG 11 HB2 ARG 11 -2.985 -7.830 -0.886 4 HB3 ARG 11 HB3 ARG 11 -3.371 -9.376 -1.630 5 HG2 ARG 11 HG2 ARG 11 -2.738 -7.191 -3.496 6 HG3 ARG 11 HG3 ARG 11 -1.409 -7.744 -2.475 7 HD2 ARG 11 HD2 ARG 11 -1.660 -9.993 -3.256 8 HD3 ARG 11 HD3 ARG 11 -3.141 -9.581 -4.118 9 HE ARG 11 HE ARG 11 -1.066 -7.974 -5.092 10 HH11 ARG 11 HH11 ARG 11 -2.048 -11.322 -5.076 11 HH12 ARG 11 HH12 ARG 11 -1.280 -11.685 -6.585 12 HH21 ARG 11 HH21 ARG 11 -0.055 -8.449 -7.077 13 HH22 ARG 11 HH22 ARG 11 -0.148 -10.054 -7.721 No H/Q in entry = 13 In of MODEL 39 1 H GLN 12 H GLN 12 -5.031 -8.947 0.167 2 HA GLN 12 HA GLN 12 -7.027 -10.883 -0.755 3 HB2 GLN 12 HB2 GLN 12 -5.125 -10.733 1.534 4 HB3 GLN 12 HB3 GLN 12 -6.574 -11.711 1.706 5 HG2 GLN 12 HG2 GLN 12 -5.823 -12.747 -0.555 6 HG3 GLN 12 HG3 GLN 12 -4.249 -12.080 -0.126 7 HE21 GLN 12 HE21 GLN 12 -3.020 -13.653 0.609 8 HE22 GLN 12 HE22 GLN 12 -3.492 -14.872 1.740 No H/Q in entry = 8 In of MODEL 39 1 H CYS 13 H CYS 13 -7.407 -7.953 -0.042 2 HA CYS 13 HA CYS 13 -9.244 -6.769 0.653 3 HB2 CYS 13 HB2 CYS 13 -10.234 -9.354 0.833 4 HB3 CYS 13 HB3 CYS 13 -10.447 -8.722 2.462 No H/Q in entry = 4 In of MODEL 39 1 H LYS 14 H LYS 14 -6.682 -7.017 1.937 2 HA LYS 14 HA LYS 14 -7.354 -5.760 4.451 3 HB2 LYS 14 HB2 LYS 14 -7.049 -8.360 4.731 4 HB3 LYS 14 HB3 LYS 14 -5.339 -7.967 4.622 5 HG2 LYS 14 HG2 LYS 14 -6.974 -6.383 6.514 6 HG3 LYS 14 HG3 LYS 14 -6.641 -8.065 6.931 7 HD2 LYS 14 HD2 LYS 14 -4.409 -6.299 6.023 8 HD3 LYS 14 HD3 LYS 14 -5.001 -6.172 7.680 9 HE2 LYS 14 HE2 LYS 14 -4.053 -8.716 6.367 10 HE3 LYS 14 HE3 LYS 14 -3.087 -7.719 7.454 11 HZ1 LYS 14 HZ1 LYS 14 -5.254 -8.104 8.941 12 HZ3 LYS 14 HZ2 LYS 14 -3.910 -9.130 8.982 13 HZ2 LYS 14 HZ3 LYS 14 -5.262 -9.546 8.055 No H/Q in entry = 13 In of MODEL 39 1 H LEU 15 H LEU 15 -6.249 -3.933 4.289 2 HA LEU 15 HA LEU 15 -4.284 -3.207 2.608 3 HB2 LEU 15 HB2 LEU 15 -3.446 -1.678 4.560 4 HB3 LEU 15 HB3 LEU 15 -5.004 -1.416 3.810 5 HG LEU 15 HG LEU 15 -4.824 -1.273 6.369 6 HD13 LEU 15 HD11 LEU 15 -7.035 -1.399 6.347 7 HD12 LEU 15 HD12 LEU 15 -7.017 -3.112 5.932 8 HD11 LEU 15 HD13 LEU 15 -6.894 -1.895 4.661 9 HD23 LEU 15 HD21 LEU 15 -5.215 -3.440 7.518 10 HD22 LEU 15 HD22 LEU 15 -3.597 -3.269 6.839 11 HD21 LEU 15 HD23 LEU 15 -4.797 -4.265 6.019 No H/Q in entry = 11 In of MODEL 39 1 H LYS 16 H LYS 16 -2.367 -3.935 2.108 2 HA LYS 16 HA LYS 16 -0.944 -5.915 3.342 3 HB2 LYS 16 HB2 LYS 16 -0.212 -3.718 1.479 4 HB3 LYS 16 HB3 LYS 16 1.108 -4.582 2.255 5 HG2 LYS 16 HG2 LYS 16 0.308 -6.681 1.361 6 HG3 LYS 16 HG3 LYS 16 -1.093 -5.872 0.655 7 HD2 LYS 16 HD2 LYS 16 0.936 -4.397 -0.379 8 HD3 LYS 16 HD3 LYS 16 1.697 -5.985 -0.271 9 HE2 LYS 16 HE2 LYS 16 0.285 -6.919 -1.805 10 HE3 LYS 16 HE3 LYS 16 -1.045 -5.835 -1.401 11 HZ1 LYS 16 HZ1 LYS 16 0.428 -4.046 -2.461 12 HZ3 LYS 16 HZ2 LYS 16 -0.373 -5.127 -3.485 13 HZ2 LYS 16 HZ3 LYS 16 1.272 -5.337 -3.156 No H/Q in entry = 13 In of MODEL 39 1 HA PRO 17 HA PRO 17 0.839 -4.432 7.084 2 HB2 PRO 17 HB2 PRO 17 3.379 -5.507 6.889 3 HB3 PRO 17 HB3 PRO 17 1.952 -6.386 7.445 4 HG2 PRO 17 HG2 PRO 17 3.237 -6.368 4.747 5 HG3 PRO 17 HG3 PRO 17 2.537 -7.725 5.648 6 HD2 PRO 17 HD2 PRO 17 1.217 -6.558 3.628 7 HD3 PRO 17 HD3 PRO 17 0.365 -7.150 5.070 No H/Q in entry = 7 In of MODEL 39 1 H ALA 18 H ALA 18 1.970 -2.693 7.817 2 HA ALA 18 HA ALA 18 2.843 -0.732 6.038 3 HB1 ALA 18 HB1 ALA 18 3.576 -1.026 8.949 4 HB3 ALA 18 HB2 ALA 18 2.111 -0.264 8.332 5 HB2 ALA 18 HB3 ALA 18 3.687 0.449 7.989 No H/Q in entry = 5 In of MODEL 39 1 H GLY 19 H GLY 19 5.059 0.257 6.014 2 HA3 GLY 19 HA2 GLY 19 7.280 0.100 5.458 3 HA2 GLY 19 HA3 GLY 19 7.380 -1.149 6.689 No H/Q in entry = 3 In of MODEL 39 1 H THR 20 H THR 20 5.201 -1.602 4.042 2 HA THR 20 HA THR 20 7.107 -3.471 2.796 3 HB THR 20 HB THR 20 4.129 -3.860 3.156 4 HG1 THR 20 HG1 THR 20 4.953 -4.408 5.055 5 HG23 THR 20 HG21 THR 20 4.183 -5.746 1.933 6 HG22 THR 20 HG22 THR 20 5.859 -6.104 2.351 7 HG21 THR 20 HG23 THR 20 5.496 -4.900 1.114 No H/Q in entry = 7 In of MODEL 39 1 H THR 21 H THR 21 7.512 -3.039 0.728 2 HA THR 21 HA THR 21 6.403 -0.915 -0.677 3 HB THR 21 HB THR 21 7.310 -2.950 -2.509 4 HG1 THR 21 HG1 THR 21 8.658 -3.932 -1.242 5 HG23 THR 21 HG21 THR 21 7.579 -0.627 -3.003 6 HG22 THR 21 HG22 THR 21 9.173 -1.368 -2.863 7 HG21 THR 21 HG23 THR 21 8.539 -0.383 -1.544 No H/Q in entry = 7 In of MODEL 39 1 H CYS 22 H CYS 22 4.388 -0.664 -1.327 2 HA CYS 22 HA CYS 22 2.759 -3.001 -1.962 3 HB2 CYS 22 HB2 CYS 22 0.865 -1.450 -1.883 4 HB3 CYS 22 HB3 CYS 22 1.832 -1.341 -0.416 No H/Q in entry = 4 In of MODEL 39 1 H TRP 23 H TRP 23 3.897 0.003 -3.437 2 HA TRP 23 HA TRP 23 2.711 -0.803 -5.982 3 HB2 TRP 23 HB2 TRP 23 2.747 1.625 -4.788 4 HB3 TRP 23 HB3 TRP 23 4.172 1.757 -5.812 5 HD1 TRP 23 HD1 TRP 23 2.061 -0.379 -7.758 6 HE1 TRP 23 HE1 TRP 23 0.647 0.934 -9.460 7 HE3 TRP 23 HE3 TRP 23 2.601 4.314 -5.814 8 HZ2 TRP 23 HZ2 TRP 23 -0.138 3.600 -9.914 9 HZ3 TRP 23 HZ3 TRP 23 1.490 6.194 -6.946 10 HH2 TRP 23 HH2 TRP 23 0.151 5.842 -8.956 No H/Q in entry = 10 In of MODEL 39 1 H LYS 24 H LYS 24 5.797 0.541 -4.861 2 HA LYS 24 HA LYS 24 7.901 0.434 -5.739 3 HB2 LYS 24 HB2 LYS 24 8.786 -1.785 -5.940 4 HB3 LYS 24 HB3 LYS 24 7.617 -1.778 -4.628 5 HG2 LYS 24 HG2 LYS 24 6.007 -2.919 -5.933 6 HG3 LYS 24 HG3 LYS 24 6.938 -2.679 -7.413 7 HD2 LYS 24 HD2 LYS 24 7.639 -4.784 -6.999 8 HD3 LYS 24 HD3 LYS 24 8.758 -3.977 -5.899 9 HE2 LYS 24 HE2 LYS 24 7.677 -5.843 -4.786 10 HE3 LYS 24 HE3 LYS 24 7.175 -4.318 -4.056 11 HZ1 LYS 24 HZ1 LYS 24 5.556 -5.583 -6.174 12 HZ3 LYS 24 HZ2 LYS 24 5.077 -4.467 -4.996 13 HZ2 LYS 24 HZ3 LYS 24 5.400 -6.069 -4.561 No H/Q in entry = 13 In of MODEL 39 1 H THR 25 H THR 25 5.795 1.135 -7.633 2 HA THR 25 HA THR 25 6.146 -0.146 -10.111 3 HB THR 25 HB THR 25 5.424 2.763 -9.756 4 HG1 THR 25 HG1 THR 25 3.306 2.044 -9.435 5 HG23 THR 25 HG21 THR 25 4.180 2.583 -11.711 6 HG22 THR 25 HG22 THR 25 4.224 0.820 -11.688 7 HG21 THR 25 HG23 THR 25 5.682 1.735 -12.074 No H/Q in entry = 7 In of MODEL 39 1 H SER 26 H SER 26 7.488 0.231 -11.829 2 HA SER 26 HA SER 26 10.087 1.079 -11.378 3 HB2 SER 26 HB2 SER 26 9.074 -0.299 -13.340 4 HB3 SER 26 HB3 SER 26 8.859 1.272 -14.113 5 HG SER 26 HG SER 26 10.864 0.342 -14.663 No H/Q in entry = 5 In of MODEL 39 1 H VAL 27 H VAL 27 7.278 2.911 -12.334 2 HA VAL 27 HA VAL 27 8.852 5.287 -12.921 3 HB VAL 27 HB VAL 27 6.885 4.787 -14.315 4 HG13 VAL 27 HG11 VAL 27 5.396 3.719 -12.822 5 HG12 VAL 27 HG12 VAL 27 4.617 5.233 -13.282 6 HG11 VAL 27 HG13 VAL 27 5.406 5.089 -11.711 7 HG23 VAL 27 HG21 VAL 27 6.323 7.278 -12.728 8 HG22 VAL 27 HG22 VAL 27 6.069 6.991 -14.449 9 HG21 VAL 27 HG23 VAL 27 7.707 7.143 -13.813 No H/Q in entry = 9 In of MODEL 39 1 H SER 28 H SER 28 6.915 3.940 -10.360 2 HA SER 28 HA SER 28 7.792 6.027 -8.566 3 HB2 SER 28 HB2 SER 28 5.540 6.675 -9.792 4 HB3 SER 28 HB3 SER 28 4.835 5.590 -8.593 5 HG SER 28 HG SER 28 6.197 8.020 -8.221 No H/Q in entry = 5 In of MODEL 39 1 H SER 29 H SER 29 8.640 4.757 -7.034 2 HA SER 29 HA SER 29 7.191 2.349 -6.202 3 HB2 SER 29 HB2 SER 29 9.394 2.001 -4.861 4 HB3 SER 29 HB3 SER 29 9.421 1.772 -6.609 5 HG SER 29 HG SER 29 10.163 4.159 -5.264 No H/Q in entry = 5 In of MODEL 39 1 H HIS 30 H HIS 30 5.991 2.372 -4.433 2 HA HIS 30 HA HIS 30 6.579 4.366 -2.346 3 HB2 HIS 30 HB2 HIS 30 3.841 3.303 -3.062 4 HB3 HIS 30 HB3 HIS 30 4.215 4.597 -1.927 5 HD1 HIS 30 HD1 HIS 30 3.260 6.630 -2.989 6 HD2 HIS 30 HD2 HIS 30 5.394 4.312 -5.696 7 HE1 HIS 30 HE1 HIS 30 3.304 7.955 -5.128 8 HE2 HIS 30 HE2 HIS 30 4.710 6.593 -6.700 No H/Q in entry = 8 In of MODEL 39 1 H TYR 31 H TYR 31 4.898 3.559 -0.386 2 HA TYR 31 HA TYR 31 5.381 0.716 0.089 3 HB2 TYR 31 HB2 TYR 31 6.628 2.969 1.571 4 HB3 TYR 31 HB3 TYR 31 6.030 1.622 2.534 5 HD1 TYR 31 HD1 TYR 31 8.475 2.658 0.002 6 HD2 TYR 31 HD2 TYR 31 7.090 -0.548 2.431 7 HE1 TYR 31 HE1 TYR 31 10.531 1.403 -0.494 8 HE2 TYR 31 HE2 TYR 31 9.142 -1.813 1.942 9 HH TYR 31 HH TYR 31 11.845 -0.601 0.900 No H/Q in entry = 9 In of MODEL 39 1 H CYS 32 H CYS 32 4.116 -0.150 1.864 2 HA CYS 32 HA CYS 32 1.549 1.190 2.065 3 HB2 CYS 32 HB2 CYS 32 2.201 -1.428 1.764 4 HB3 CYS 32 HB3 CYS 32 1.966 -1.356 3.507 No H/Q in entry = 4 In of MODEL 39 1 H THR 33 H THR 33 0.525 1.725 4.010 2 HA THR 33 HA THR 33 2.380 2.185 6.239 3 HB THR 33 HB THR 33 0.825 3.919 6.974 4 HG1 THR 33 HG1 THR 33 -1.065 4.281 5.969 5 HG22 THR 33 HG21 THR 33 1.300 4.228 4.022 6 HG21 THR 33 HG22 THR 33 2.503 4.538 5.273 7 HG23 THR 33 HG23 THR 33 1.035 5.512 5.201 No H/Q in entry = 7 In of MODEL 39 1 H GLY 34 H GLY 34 0.634 -0.268 5.491 2 HA3 GLY 34 HA2 GLY 34 -0.689 -1.813 6.572 3 HA2 GLY 34 HA3 GLY 34 0.255 -1.344 7.976 No H/Q in entry = 3 In of MODEL 39 1 H ARG 35 H ARG 35 -1.957 0.784 6.255 2 HA ARG 35 HA ARG 35 -3.857 0.577 8.484 3 HB2 ARG 35 HB2 ARG 35 -2.145 2.646 8.365 4 HB3 ARG 35 HB3 ARG 35 -3.423 3.274 7.334 5 HG2 ARG 35 HG2 ARG 35 -4.902 2.417 9.398 6 HG3 ARG 35 HG3 ARG 35 -3.396 2.787 10.241 7 HD2 ARG 35 HD2 ARG 35 -3.539 5.024 9.804 8 HD3 ARG 35 HD3 ARG 35 -4.429 4.784 8.301 9 HE ARG 35 HE ARG 35 -5.530 5.140 10.925 10 HH11 ARG 35 HH11 ARG 35 -6.096 3.770 7.766 11 HH12 ARG 35 HH12 ARG 35 -7.820 3.812 7.920 12 HH21 ARG 35 HH21 ARG 35 -7.797 5.195 11.129 13 HH22 ARG 35 HH22 ARG 35 -8.786 4.621 9.829 No H/Q in entry = 13 In of MODEL 39 1 H SER 36 H SER 36 -3.291 1.851 5.232 2 HA SER 36 HA SER 36 -6.097 1.230 4.591 3 HB2 SER 36 HB2 SER 36 -5.458 3.743 4.812 4 HB3 SER 36 HB3 SER 36 -4.649 3.506 3.263 5 HG SER 36 HG SER 36 -6.846 4.223 3.075 No H/Q in entry = 5 In of MODEL 39 1 H CYS 37 H CYS 37 -6.387 1.198 2.101 2 HA CYS 37 HA CYS 37 -4.209 -0.449 1.023 3 HB2 CYS 37 HB2 CYS 37 -7.145 -0.314 0.348 4 HB3 CYS 37 HB3 CYS 37 -5.980 -1.229 -0.602 No H/Q in entry = 4 In of MODEL 39 1 H GLU 38 H GLU 38 -4.595 2.595 1.007 2 HA GLU 38 HA GLU 38 -4.376 2.975 -1.906 3 HB2 GLU 38 HB2 GLU 38 -4.963 5.133 0.119 4 HB3 GLU 38 HB3 GLU 38 -5.134 5.220 -1.629 5 HG2 GLU 38 HG2 GLU 38 -7.068 3.946 -1.634 6 HG3 GLU 38 HG3 GLU 38 -6.736 3.257 -0.046 No H/Q in entry = 6 In of MODEL 39 1 H CYS 39 H CYS 39 -2.227 2.718 -2.268 2 HA CYS 39 HA CYS 39 -0.142 3.467 -0.579 3 HB2 CYS 39 HB2 CYS 39 -0.112 3.285 -3.599 4 HB3 CYS 39 HB3 CYS 39 1.308 3.283 -2.559 No H/Q in entry = 4 In of MODEL 39 1 HA PRO 40 HA PRO 40 -0.070 7.897 -0.664 2 HB2 PRO 40 HB2 PRO 40 2.886 7.532 -0.659 3 HB3 PRO 40 HB3 PRO 40 1.868 8.493 0.420 4 HG2 PRO 40 HG2 PRO 40 2.905 6.181 1.236 5 HG3 PRO 40 HG3 PRO 40 1.260 6.655 1.699 6 HD2 PRO 40 HD2 PRO 40 2.159 4.670 -0.341 7 HD3 PRO 40 HD3 PRO 40 0.756 4.618 0.745 No H/Q in entry = 7 In of MODEL 39 1 H SER 41 H SER 41 1.236 9.678 -1.847 2 HA SER 41 HA SER 41 1.577 8.829 -4.647 3 HB2 SER 41 HB2 SER 41 0.461 11.332 -3.419 4 HB3 SER 41 HB3 SER 41 1.130 11.370 -5.050 5 HG SER 41 HG SER 41 -0.494 10.189 -5.762 No H/Q in entry = 5 In of MODEL 39 1 H TYR 42 H TYR 42 3.694 8.641 -2.779 2 HA TYR 42 HA TYR 42 5.690 10.148 -4.173 3 HB2 TYR 42 HB2 TYR 42 6.577 11.371 -2.259 4 HB3 TYR 42 HB3 TYR 42 4.909 11.847 -2.562 5 HD1 TYR 42 HD1 TYR 42 7.198 10.225 -0.238 6 HD2 TYR 42 HD2 TYR 42 3.121 11.152 -1.025 7 HE1 TYR 42 HE1 TYR 42 6.636 9.709 2.099 8 HE2 TYR 42 HE2 TYR 42 2.548 10.639 1.310 9 HH TYR 42 HH TYR 42 4.922 10.202 3.733 No H/Q in entry = 9 In of MODEL 39 1 HA PRO 43 HA PRO 43 8.046 6.608 -2.994 2 HB2 PRO 43 HB2 PRO 43 10.570 7.569 -3.229 3 HB3 PRO 43 HB3 PRO 43 9.546 7.217 -4.626 4 HG2 PRO 43 HG2 PRO 43 10.108 9.844 -3.304 5 HG3 PRO 43 HG3 PRO 43 10.039 9.454 -5.033 6 HD2 PRO 43 HD2 PRO 43 7.988 10.642 -3.723 7 HD3 PRO 43 HD3 PRO 43 7.736 9.535 -5.088 No H/Q in entry = 7 In of MODEL 39 1 H GLY 44 H GLY 44 9.419 5.749 -1.345 2 HA3 GLY 44 HA2 GLY 44 10.421 5.664 0.735 3 HA2 GLY 44 HA3 GLY 44 10.421 7.421 0.761 No H/Q in entry = 3 In of MODEL 39 1 H ASN 45 H ASN 45 9.828 5.738 2.974 2 HA ASN 45 HA ASN 45 6.996 5.598 3.349 3 HB2 ASN 45 HB2 ASN 45 8.962 4.267 4.511 4 HB3 ASN 45 HB3 ASN 45 8.893 5.600 5.659 5 HD21 ASN 45 HD21 ASN 45 7.248 5.712 7.092 6 HD22 ASN 45 HD22 ASN 45 6.005 4.521 7.232 No H/Q in entry = 6 In of MODEL 39 1 H GLY 46 H GLY 46 9.505 7.926 4.078 2 HA3 GLY 46 HA2 GLY 46 7.410 9.798 4.951 3 HA2 GLY 46 HA3 GLY 46 8.847 9.592 5.939 No H/Q in entry = 3 In of MODEL 40 1 H1 ALA 1 H1 ALA 1 -19.429 -6.901 5.654 2 H2 ALA 1 H3 ALA 1 -18.836 -6.877 4.046 3 H3 ALA 1 H2 ALA 1 -20.352 -7.605 4.390 4 HA ALA 1 HA ALA 1 -19.442 -9.401 5.379 5 HB3 ALA 1 HB1 ALA 1 -17.702 -10.213 3.845 6 HB2 ALA 1 HB2 ALA 1 -17.511 -8.577 3.214 7 HB1 ALA 1 HB3 ALA 1 -19.035 -9.437 2.990 No H/Q in entry = 7 In of MODEL 40 1 H MET 2 H MET 2 -16.724 -7.152 4.832 2 HA MET 2 HA MET 2 -15.863 -7.210 7.520 3 HB2 MET 2 HB2 MET 2 -15.241 -9.549 6.639 4 HB3 MET 2 HB3 MET 2 -14.006 -8.723 5.699 5 HG2 MET 2 HG2 MET 2 -13.126 -7.772 7.827 6 HG3 MET 2 HG3 MET 2 -14.271 -8.795 8.693 7 HE3 MET 2 HE1 MET 2 -12.443 -11.456 9.667 8 HE2 MET 2 HE2 MET 2 -13.583 -12.057 8.463 9 HE1 MET 2 HE3 MET 2 -14.012 -10.675 9.470 No H/Q in entry = 9 In of MODEL 40 1 H ASP 3 H ASP 3 -14.238 -5.722 7.921 2 HA ASP 3 HA ASP 3 -13.893 -3.683 5.998 3 HB2 ASP 3 HB2 ASP 3 -12.818 -4.237 8.726 4 HB3 ASP 3 HB3 ASP 3 -12.005 -3.021 7.745 No H/Q in entry = 4 In of MODEL 40 1 H CYS 4 H CYS 4 -13.023 -4.739 4.159 2 HA CYS 4 HA CYS 4 -10.266 -5.699 4.405 3 HB2 CYS 4 HB2 CYS 4 -12.487 -6.566 2.880 4 HB3 CYS 4 HB3 CYS 4 -11.298 -5.953 1.742 No H/Q in entry = 4 In of MODEL 40 1 H THR 5 H THR 5 -12.222 -3.538 2.379 2 HA THR 5 HA THR 5 -11.705 -1.584 1.315 3 HB THR 5 HB THR 5 -9.046 -1.634 2.740 4 HG1 THR 5 HG1 THR 5 -10.036 -1.242 4.532 5 HG23 THR 5 HG21 THR 5 -8.942 0.642 2.457 6 HG22 THR 5 HG22 THR 5 -10.681 0.799 2.205 7 HG21 THR 5 HG23 THR 5 -9.663 0.121 0.934 No H/Q in entry = 7 In of MODEL 40 1 H THR 6 H THR 6 -10.843 -1.077 -0.660 2 HA THR 6 HA THR 6 -8.886 -2.999 -1.732 3 HB THR 6 HB THR 6 -10.469 -1.409 -3.645 4 HG1 THR 6 HG1 THR 6 -12.368 -2.393 -3.256 5 HG21 THR 6 HG21 THR 6 -9.002 -3.276 -4.319 6 HG23 THR 6 HG22 THR 6 -10.682 -3.486 -4.815 7 HG22 THR 6 HG23 THR 6 -10.053 -4.378 -3.429 No H/Q in entry = 7 In of MODEL 40 1 H GLY 7 H GLY 7 -7.226 -2.258 -3.093 2 HA3 GLY 7 HA2 GLY 7 -6.664 0.112 -4.188 3 HA2 GLY 7 HA3 GLY 7 -6.370 0.456 -2.491 No H/Q in entry = 3 In of MODEL 40 1 HA PRO 8 HA PRO 8 -2.627 -1.564 -4.655 2 HB2 PRO 8 HB2 PRO 8 -1.008 0.621 -4.744 3 HB3 PRO 8 HB3 PRO 8 -2.095 0.170 -6.062 4 HG2 PRO 8 HG2 PRO 8 -2.480 2.209 -3.903 5 HG3 PRO 8 HG3 PRO 8 -2.844 2.330 -5.634 6 HD2 PRO 8 HD2 PRO 8 -4.750 1.831 -3.788 7 HD3 PRO 8 HD3 PRO 8 -4.819 1.155 -5.428 No H/Q in entry = 7 In of MODEL 40 1 H CYS 9 H CYS 9 -3.375 0.171 -1.818 2 HA CYS 9 HA CYS 9 -0.797 -0.483 -0.580 3 HB2 CYS 9 HB2 CYS 9 -2.428 1.771 -0.389 4 HB3 CYS 9 HB3 CYS 9 -2.674 0.927 1.135 No H/Q in entry = 4 In of MODEL 40 1 H CYS 10 H CYS 10 -2.437 -2.655 -1.141 2 HA CYS 10 HA CYS 10 -2.546 -3.945 1.351 3 HB2 CYS 10 HB2 CYS 10 -5.068 -4.296 1.397 4 HB3 CYS 10 HB3 CYS 10 -4.487 -2.716 1.911 No H/Q in entry = 4 In of MODEL 40 1 H ARG 11 H ARG 11 -2.418 -6.078 1.014 2 HA ARG 11 HA ARG 11 -2.397 -7.126 -1.621 3 HB2 ARG 11 HB2 ARG 11 -2.089 -8.239 1.125 4 HB3 ARG 11 HB3 ARG 11 -2.472 -9.367 -0.168 5 HG2 ARG 11 HG2 ARG 11 -0.462 -7.997 -1.320 6 HG3 ARG 11 HG3 ARG 11 0.006 -7.878 0.377 7 HD2 ARG 11 HD2 ARG 11 0.928 -9.894 0.093 8 HD3 ARG 11 HD3 ARG 11 -0.722 -10.511 0.141 9 HE ARG 11 HE ARG 11 -0.554 -11.002 -2.082 10 HH11 ARG 11 HH11 ARG 11 1.946 -8.710 -1.262 11 HH12 ARG 11 HH12 ARG 11 2.708 -8.796 -2.814 12 HH21 ARG 11 HH21 ARG 11 0.447 -11.116 -4.125 13 HH22 ARG 11 HH22 ARG 11 1.857 -10.161 -4.440 No H/Q in entry = 13 In of MODEL 40 1 H GLN 12 H GLN 12 -4.228 -7.232 -2.772 2 HA GLN 12 HA GLN 12 -6.295 -7.927 -3.440 3 HB2 GLN 12 HB2 GLN 12 -6.560 -9.439 -0.845 4 HB3 GLN 12 HB3 GLN 12 -7.378 -9.755 -2.368 5 HG2 GLN 12 HG2 GLN 12 -5.825 -11.312 -2.685 6 HG3 GLN 12 HG3 GLN 12 -4.743 -9.973 -3.066 7 HE21 GLN 12 HE21 GLN 12 -2.984 -11.235 -2.355 8 HE22 GLN 12 HE22 GLN 12 -2.661 -11.453 -0.672 No H/Q in entry = 8 In of MODEL 40 1 H CYS 13 H CYS 13 -6.609 -7.725 0.089 2 HA CYS 13 HA CYS 13 -7.920 -5.205 0.011 3 HB2 CYS 13 HB2 CYS 13 -10.110 -5.909 0.767 4 HB3 CYS 13 HB3 CYS 13 -9.753 -6.657 -0.779 No H/Q in entry = 4 In of MODEL 40 1 H LYS 14 H LYS 14 -5.692 -6.497 1.339 2 HA LYS 14 HA LYS 14 -6.583 -6.256 4.137 3 HB2 LYS 14 HB2 LYS 14 -4.645 -8.111 2.829 4 HB3 LYS 14 HB3 LYS 14 -4.318 -7.593 4.478 5 HG2 LYS 14 HG2 LYS 14 -5.516 -9.463 4.922 6 HG3 LYS 14 HG3 LYS 14 -6.848 -8.311 4.806 7 HD2 LYS 14 HD2 LYS 14 -6.930 -8.945 2.325 8 HD3 LYS 14 HD3 LYS 14 -5.918 -10.320 2.775 9 HE2 LYS 14 HE2 LYS 14 -8.653 -9.659 3.861 10 HE3 LYS 14 HE3 LYS 14 -8.248 -10.977 2.763 11 HZ2 LYS 14 HZ1 LYS 14 -7.582 -10.692 5.624 12 HZ1 LYS 14 HZ2 LYS 14 -6.684 -11.720 4.625 13 HZ3 LYS 14 HZ3 LYS 14 -8.341 -11.982 4.835 No H/Q in entry = 13 In of MODEL 40 1 H LEU 15 H LEU 15 -5.931 -4.421 5.021 2 HA LEU 15 HA LEU 15 -4.304 -2.508 3.984 3 HB2 LEU 15 HB2 LEU 15 -5.031 -3.236 6.782 4 HB3 LEU 15 HB3 LEU 15 -3.806 -2.006 6.532 5 HG LEU 15 HG LEU 15 -6.582 -1.874 5.358 6 HD12 LEU 15 HD11 LEU 15 -6.831 -0.041 7.120 7 HD11 LEU 15 HD12 LEU 15 -5.456 -0.801 7.923 8 HD13 LEU 15 HD13 LEU 15 -6.942 -1.716 7.662 9 HD21 LEU 15 HD21 LEU 15 -4.387 -0.583 4.500 10 HD23 LEU 15 HD22 LEU 15 -4.916 0.526 5.766 11 HD22 LEU 15 HD23 LEU 15 -6.008 0.109 4.445 No H/Q in entry = 11 In of MODEL 40 1 H LYS 16 H LYS 16 -2.385 -3.004 3.078 2 HA LYS 16 HA LYS 16 -0.527 -4.859 3.979 3 HB2 LYS 16 HB2 LYS 16 -0.709 -3.028 1.871 4 HB3 LYS 16 HB3 LYS 16 0.770 -2.593 2.716 5 HG2 LYS 16 HG2 LYS 16 1.822 -4.247 1.697 6 HG3 LYS 16 HG3 LYS 16 0.748 -5.406 2.484 7 HD2 LYS 16 HD2 LYS 16 0.427 -5.882 0.241 8 HD3 LYS 16 HD3 LYS 16 -0.904 -4.775 0.582 9 HE2 LYS 16 HE2 LYS 16 -0.071 -3.163 -0.750 10 HE3 LYS 16 HE3 LYS 16 1.594 -3.483 -0.264 11 HZ3 LYS 16 HZ1 LYS 16 1.424 -4.047 -2.533 12 HZ2 LYS 16 HZ2 LYS 16 -0.006 -4.921 -2.302 13 HZ1 LYS 16 HZ3 LYS 16 1.457 -5.519 -1.698 No H/Q in entry = 13 In of MODEL 40 1 HA PRO 17 HA PRO 17 1.205 -3.050 7.631 2 HB2 PRO 17 HB2 PRO 17 3.732 -4.130 7.469 3 HB3 PRO 17 HB3 PRO 17 2.318 -4.990 8.086 4 HG2 PRO 17 HG2 PRO 17 3.576 -5.108 5.377 5 HG3 PRO 17 HG3 PRO 17 2.915 -6.424 6.365 6 HD2 PRO 17 HD2 PRO 17 1.548 -5.387 4.299 7 HD3 PRO 17 HD3 PRO 17 0.729 -5.936 5.775 No H/Q in entry = 7 In of MODEL 40 1 H ALA 18 H ALA 18 2.147 -1.147 8.073 2 HA ALA 18 HA ALA 18 3.018 0.633 6.172 3 HB1 ALA 18 HB1 ALA 18 3.691 0.477 9.102 4 HB3 ALA 18 HB2 ALA 18 2.430 1.437 8.328 5 HB2 ALA 18 HB3 ALA 18 4.127 1.845 8.078 No H/Q in entry = 5 In of MODEL 40 1 H GLY 19 H GLY 19 5.225 1.618 5.952 2 HA3 GLY 19 HA2 GLY 19 7.435 1.432 5.354 3 HA2 GLY 19 HA3 GLY 19 7.569 0.198 6.598 No H/Q in entry = 3 In of MODEL 40 1 H THR 20 H THR 20 5.208 -0.396 4.193 2 HA THR 20 HA THR 20 7.046 -2.237 2.812 3 HB THR 20 HB THR 20 4.094 -2.675 3.306 4 HG1 THR 20 HG1 THR 20 4.663 -3.424 5.161 5 HG21 THR 20 HG21 THR 20 6.228 -4.483 2.206 6 HG23 THR 20 HG22 THR 20 4.787 -3.893 1.376 7 HG22 THR 20 HG23 THR 20 4.630 -5.022 2.722 No H/Q in entry = 7 In of MODEL 40 1 H THR 21 H THR 21 7.051 -2.202 0.628 2 HA THR 21 HA THR 21 6.094 0.014 -0.750 3 HB THR 21 HB THR 21 6.359 -2.083 -2.630 4 HG1 THR 21 HG1 THR 21 7.609 -3.455 -1.688 5 HG22 THR 21 HG21 THR 21 8.656 -1.035 -2.945 6 HG21 THR 21 HG22 THR 21 8.165 0.108 -1.694 7 HG23 THR 21 HG23 THR 21 7.243 -0.009 -3.193 No H/Q in entry = 7 In of MODEL 40 1 H CYS 22 H CYS 22 4.199 0.559 -1.601 2 HA CYS 22 HA CYS 22 2.110 -1.508 -1.739 3 HB2 CYS 22 HB2 CYS 22 0.518 0.463 -1.672 4 HB3 CYS 22 HB3 CYS 22 1.426 0.164 -0.195 No H/Q in entry = 4 In of MODEL 40 1 H TRP 23 H TRP 23 4.164 -0.767 -3.799 2 HA TRP 23 HA TRP 23 2.403 -0.823 -6.034 3 HB2 TRP 23 HB2 TRP 23 2.881 1.716 -5.165 4 HB3 TRP 23 HB3 TRP 23 4.170 1.509 -6.346 5 HD1 TRP 23 HD1 TRP 23 1.763 -0.542 -7.865 6 HE1 TRP 23 HE1 TRP 23 0.242 0.713 -9.519 7 HE3 TRP 23 HE3 TRP 23 2.704 4.242 -6.350 8 HZ2 TRP 23 HZ2 TRP 23 -0.463 3.378 -10.101 9 HZ3 TRP 23 HZ3 TRP 23 1.568 6.092 -7.511 10 HH2 TRP 23 HH2 TRP 23 0.021 5.665 -9.350 No H/Q in entry = 10 In of MODEL 40 1 H LYS 24 H LYS 24 5.661 0.539 -5.711 2 HA LYS 24 HA LYS 24 7.644 -0.045 -6.666 3 HB2 LYS 24 HB2 LYS 24 7.369 -1.935 -5.081 4 HB3 LYS 24 HB3 LYS 24 6.572 -2.854 -6.351 5 HG2 LYS 24 HG2 LYS 24 8.518 -3.195 -7.518 6 HG3 LYS 24 HG3 LYS 24 9.298 -1.761 -6.847 7 HD2 LYS 24 HD2 LYS 24 10.034 -2.859 -5.014 8 HD3 LYS 24 HD3 LYS 24 8.582 -3.856 -4.902 9 HE2 LYS 24 HE2 LYS 24 10.493 -4.310 -7.146 10 HE3 LYS 24 HE3 LYS 24 10.896 -4.916 -5.540 11 HZ1 LYS 24 HZ1 LYS 24 8.238 -5.492 -6.643 12 HZ3 LYS 24 HZ2 LYS 24 9.176 -6.401 -5.568 13 HZ2 LYS 24 HZ3 LYS 24 9.562 -6.378 -7.214 No H/Q in entry = 13 In of MODEL 40 1 H THR 25 H THR 25 5.429 0.535 -8.423 2 HA THR 25 HA THR 25 5.089 -1.201 -10.547 3 HB THR 25 HB THR 25 3.830 0.915 -10.222 4 HG1 THR 25 HG1 THR 25 3.780 -0.094 -12.253 5 HG23 THR 25 HG21 THR 25 4.744 2.924 -10.227 6 HG22 THR 25 HG22 THR 25 5.597 2.604 -11.738 7 HG21 THR 25 HG23 THR 25 6.316 2.129 -10.201 No H/Q in entry = 7 In of MODEL 40 1 H SER 26 H SER 26 5.879 -0.527 -12.862 2 HA SER 26 HA SER 26 8.558 -1.313 -13.049 3 HB2 SER 26 HB2 SER 26 6.795 0.007 -15.121 4 HB3 SER 26 HB3 SER 26 8.338 -0.776 -15.462 5 HG SER 26 HG SER 26 7.249 -2.556 -15.575 No H/Q in entry = 5 In of MODEL 40 1 H VAL 27 H VAL 27 7.198 1.856 -12.664 2 HA VAL 27 HA VAL 27 9.868 2.978 -12.576 3 HB VAL 27 HB VAL 27 7.850 4.195 -14.464 4 HG12 VAL 27 HG11 VAL 27 10.210 5.255 -15.159 5 HG11 VAL 27 HG12 VAL 27 10.506 4.988 -13.441 6 HG13 VAL 27 HG13 VAL 27 9.143 5.981 -13.958 7 HG23 VAL 27 HG21 VAL 27 9.402 3.458 -16.260 8 HG22 VAL 27 HG22 VAL 27 8.597 2.126 -15.431 9 HG21 VAL 27 HG23 VAL 27 10.278 2.509 -15.059 No H/Q in entry = 9 In of MODEL 40 1 H SER 28 H SER 28 8.181 2.647 -10.475 2 HA SER 28 HA SER 28 8.081 5.144 -9.284 3 HB2 SER 28 HB2 SER 28 5.822 4.676 -11.025 4 HB3 SER 28 HB3 SER 28 5.283 4.854 -9.355 5 HG SER 28 HG SER 28 5.396 6.885 -10.250 No H/Q in entry = 5 In of MODEL 40 1 H SER 29 H SER 29 8.931 3.776 -7.661 2 HA SER 29 HA SER 29 7.103 1.843 -6.453 3 HB2 SER 29 HB2 SER 29 9.978 2.474 -5.732 4 HB3 SER 29 HB3 SER 29 9.022 1.120 -5.130 5 HG SER 29 HG SER 29 10.093 1.544 -7.695 No H/Q in entry = 5 In of MODEL 40 1 H HIS 30 H HIS 30 6.011 2.208 -4.633 2 HA HIS 30 HA HIS 30 6.695 4.606 -3.061 3 HB2 HIS 30 HB2 HIS 30 3.939 3.510 -3.656 4 HB3 HIS 30 HB3 HIS 30 4.286 4.902 -2.633 5 HD1 HIS 30 HD1 HIS 30 3.571 6.909 -3.897 6 HD2 HIS 30 HD2 HIS 30 5.513 4.159 -6.330 7 HE1 HIS 30 HE1 HIS 30 3.735 8.006 -6.154 8 HE2 HIS 30 HE2 HIS 30 4.992 6.358 -7.586 No H/Q in entry = 8 In of MODEL 40 1 H TYR 31 H TYR 31 5.217 4.399 -0.886 2 HA TYR 31 HA TYR 31 5.647 1.697 0.193 3 HB2 TYR 31 HB2 TYR 31 6.878 4.227 1.051 4 HB3 TYR 31 HB3 TYR 31 6.173 3.284 2.360 5 HD1 TYR 31 HD1 TYR 31 8.126 2.457 -0.726 6 HD2 TYR 31 HD2 TYR 31 7.750 2.052 3.492 7 HE1 TYR 31 HE1 TYR 31 10.123 1.023 -0.692 8 HE2 TYR 31 HE2 TYR 31 9.746 0.617 3.538 9 HH TYR 31 HH TYR 31 11.072 -0.778 0.807 No H/Q in entry = 9 In of MODEL 40 1 H CYS 32 H CYS 32 4.370 1.178 2.071 2 HA CYS 32 HA CYS 32 1.833 2.652 2.108 3 HB2 CYS 32 HB2 CYS 32 2.150 0.047 1.662 4 HB3 CYS 32 HB3 CYS 32 2.131 -0.010 3.420 No H/Q in entry = 4 In of MODEL 40 1 H THR 33 H THR 33 0.816 3.151 4.084 2 HA THR 33 HA THR 33 2.681 3.353 6.350 3 HB THR 33 HB THR 33 2.065 5.536 5.677 4 HG1 THR 33 HG1 THR 33 0.239 4.899 7.745 5 HG23 THR 33 HG21 THR 33 0.263 5.386 4.247 6 HG22 THR 33 HG22 THR 33 -0.434 6.159 5.670 7 HG21 THR 33 HG23 THR 33 -0.694 4.438 5.385 No H/Q in entry = 7 In of MODEL 40 1 H GLY 34 H GLY 34 0.656 1.184 5.472 2 HA3 GLY 34 HA2 GLY 34 -0.903 -0.199 6.456 3 HA2 GLY 34 HA3 GLY 34 0.045 0.094 7.905 No H/Q in entry = 3 In of MODEL 40 1 H ARG 35 H ARG 35 -1.867 2.480 6.137 2 HA ARG 35 HA ARG 35 -3.622 2.688 8.495 3 HB2 ARG 35 HB2 ARG 35 -2.345 4.780 6.786 4 HB3 ARG 35 HB3 ARG 35 -3.897 5.125 7.537 5 HG2 ARG 35 HG2 ARG 35 -2.886 4.549 9.737 6 HG3 ARG 35 HG3 ARG 35 -1.326 4.409 8.924 7 HD2 ARG 35 HD2 ARG 35 -1.288 6.696 8.375 8 HD3 ARG 35 HD3 ARG 35 -3.004 6.892 8.729 9 HE ARG 35 HE ARG 35 -1.716 6.086 11.074 10 HH11 ARG 35 HH11 ARG 35 -1.808 8.833 8.923 11 HH12 ARG 35 HH12 ARG 35 -1.412 9.976 10.163 12 HH21 ARG 35 HH21 ARG 35 -1.195 7.587 12.706 13 HH22 ARG 35 HH22 ARG 35 -1.064 9.268 12.311 No H/Q in entry = 13 In of MODEL 40 1 H SER 36 H SER 36 -3.430 2.918 4.983 2 HA SER 36 HA SER 36 -6.220 2.116 4.804 3 HB2 SER 36 HB2 SER 36 -5.480 4.406 3.049 4 HB3 SER 36 HB3 SER 36 -7.046 3.971 3.735 5 HG SER 36 HG SER 36 -6.443 4.858 5.666 No H/Q in entry = 5 In of MODEL 40 1 H CYS 37 H CYS 37 -6.836 1.788 2.425 2 HA CYS 37 HA CYS 37 -4.837 0.102 1.249 3 HB2 CYS 37 HB2 CYS 37 -7.699 0.701 0.779 4 HB3 CYS 37 HB3 CYS 37 -6.781 0.153 -0.619 No H/Q in entry = 4 In of MODEL 40 1 H GLU 38 H GLU 38 -5.486 3.394 1.036 2 HA GLU 38 HA GLU 38 -4.827 3.766 -1.733 3 HB2 GLU 38 HB2 GLU 38 -4.889 5.775 0.526 4 HB3 GLU 38 HB3 GLU 38 -4.812 6.156 -1.189 5 HG2 GLU 38 HG2 GLU 38 -7.017 4.685 -1.227 6 HG3 GLU 38 HG3 GLU 38 -7.093 5.223 0.451 No H/Q in entry = 6 In of MODEL 40 1 H CYS 39 H CYS 39 -2.863 3.640 -2.567 2 HA CYS 39 HA CYS 39 -0.530 3.674 -0.847 3 HB2 CYS 39 HB2 CYS 39 -0.700 1.972 -2.600 4 HB3 CYS 39 HB3 CYS 39 -0.788 3.229 -3.828 No H/Q in entry = 4 In of MODEL 40 1 HA PRO 40 HA PRO 40 -0.056 8.136 -1.257 2 HB2 PRO 40 HB2 PRO 40 2.731 7.244 -0.624 3 HB3 PRO 40 HB3 PRO 40 1.807 8.597 0.041 4 HG2 PRO 40 HG2 PRO 40 2.088 6.336 1.421 5 HG3 PRO 40 HG3 PRO 40 0.558 7.231 1.436 6 HD2 PRO 40 HD2 PRO 40 1.245 4.682 0.080 7 HD3 PRO 40 HD3 PRO 40 -0.320 5.252 0.692 No H/Q in entry = 7 In of MODEL 40 1 H SER 41 H SER 41 1.257 9.594 -2.553 2 HA SER 41 HA SER 41 2.121 8.315 -5.045 3 HB2 SER 41 HB2 SER 41 0.927 10.949 -4.357 4 HB3 SER 41 HB3 SER 41 2.064 10.915 -5.704 5 HG SER 41 HG SER 41 -0.458 10.254 -5.767 No H/Q in entry = 5 In of MODEL 40 1 H TYR 42 H TYR 42 3.789 8.435 -2.634 2 HA TYR 42 HA TYR 42 6.074 9.845 -3.822 3 HB2 TYR 42 HB2 TYR 42 6.795 10.661 -1.664 4 HB3 TYR 42 HB3 TYR 42 5.140 11.190 -1.944 5 HD1 TYR 42 HD1 TYR 42 7.147 8.592 -0.199 6 HD2 TYR 42 HD2 TYR 42 3.467 10.719 -0.376 7 HE1 TYR 42 HE1 TYR 42 6.478 7.600 1.949 8 HE2 TYR 42 HE2 TYR 42 2.788 9.733 1.773 9 HH TYR 42 HH TYR 42 4.702 8.472 3.906 No H/Q in entry = 9 In of MODEL 40 1 HA PRO 43 HA PRO 43 8.134 5.990 -3.159 2 HB2 PRO 43 HB2 PRO 43 10.710 6.785 -3.250 3 HB3 PRO 43 HB3 PRO 43 9.678 6.770 -4.685 4 HG2 PRO 43 HG2 PRO 43 10.429 9.067 -2.917 5 HG3 PRO 43 HG3 PRO 43 10.357 8.997 -4.688 6 HD2 PRO 43 HD2 PRO 43 8.381 10.081 -3.165 7 HD3 PRO 43 HD3 PRO 43 8.078 9.303 -4.731 No H/Q in entry = 7 In of MODEL 40 1 H GLY 44 H GLY 44 9.080 4.765 -1.549 2 HA3 GLY 44 HA2 GLY 44 8.851 5.647 1.100 3 HA2 GLY 44 HA3 GLY 44 9.701 4.198 0.586 No H/Q in entry = 3 In of MODEL 40 1 H ASN 45 H ASN 45 10.009 7.276 1.921 2 HA ASN 45 HA ASN 45 12.822 7.564 1.223 3 HB2 ASN 45 HB2 ASN 45 11.085 9.487 1.407 4 HB3 ASN 45 HB3 ASN 45 11.343 9.341 3.143 5 HD21 ASN 45 HD21 ASN 45 12.850 10.075 0.076 6 HD22 ASN 45 HD22 ASN 45 14.197 10.939 0.726 No H/Q in entry = 6 In of MODEL 40 1 H GLY 46 H GLY 46 10.887 7.416 4.221 2 HA3 GLY 46 HA2 GLY 46 11.890 5.540 5.709 3 HA2 GLY 46 HA3 GLY 46 13.308 6.577 5.660 No H/Q in entry = 3 In of MODEL 41 1 H1 ALA 1 H3 ALA 1 -14.849 -8.583 11.244 2 H2 ALA 1 H2 ALA 1 -16.564 -8.642 11.228 3 H3 ALA 1 H1 ALA 1 -15.651 -10.063 10.925 4 HA ALA 1 HA ALA 1 -14.990 -9.383 8.880 5 HB1 ALA 1 HB1 ALA 1 -17.172 -10.006 8.528 6 HB3 ALA 1 HB2 ALA 1 -17.185 -8.364 7.884 7 HB2 ALA 1 HB3 ALA 1 -17.821 -8.684 9.498 No H/Q in entry = 7 In of MODEL 41 1 H MET 2 H MET 2 -13.983 -7.878 7.694 2 HA MET 2 HA MET 2 -14.512 -5.045 8.254 3 HB2 MET 2 HB2 MET 2 -11.910 -6.497 8.443 4 HB3 MET 2 HB3 MET 2 -11.904 -4.842 7.849 5 HG2 MET 2 HG2 MET 2 -12.396 -3.969 9.866 6 HG3 MET 2 HG3 MET 2 -13.428 -5.322 10.323 7 HE3 MET 2 HE1 MET 2 -9.026 -5.676 9.824 8 HE2 MET 2 HE2 MET 2 -9.251 -4.282 10.881 9 HE1 MET 2 HE3 MET 2 -10.045 -4.333 9.306 No H/Q in entry = 9 In of MODEL 41 1 H ASP 3 H ASP 3 -14.337 -3.674 6.514 2 HA ASP 3 HA ASP 3 -14.470 -4.906 3.920 3 HB2 ASP 3 HB2 ASP 3 -14.883 -2.605 3.109 4 HB3 ASP 3 HB3 ASP 3 -15.947 -3.042 4.443 No H/Q in entry = 4 In of MODEL 41 1 H CYS 4 H CYS 4 -13.263 -3.712 2.073 2 HA CYS 4 HA CYS 4 -10.522 -3.029 2.839 3 HB2 CYS 4 HB2 CYS 4 -9.793 -4.504 0.832 4 HB3 CYS 4 HB3 CYS 4 -10.119 -5.264 2.384 No H/Q in entry = 4 In of MODEL 41 1 H THR 5 H THR 5 -9.526 -1.587 1.510 2 HA THR 5 HA THR 5 -11.197 -0.417 -0.592 3 HB THR 5 HB THR 5 -8.792 0.674 0.875 4 HG1 THR 5 HG1 THR 5 -10.420 0.914 2.237 5 HG21 THR 5 HG21 THR 5 -10.373 1.793 -1.389 6 HG23 THR 5 HG22 THR 5 -8.635 1.845 -1.095 7 HG22 THR 5 HG23 THR 5 -9.719 2.870 -0.155 No H/Q in entry = 7 In of MODEL 41 1 H THR 6 H THR 6 -10.423 -2.544 -1.688 2 HA THR 6 HA THR 6 -8.096 -3.316 -2.630 3 HB THR 6 HB THR 6 -9.332 -3.276 -5.032 4 HG1 THR 6 HG1 THR 6 -11.547 -3.294 -4.695 5 HG21 THR 6 HG21 THR 6 -8.927 -5.162 -3.114 6 HG23 THR 6 HG22 THR 6 -9.726 -5.436 -4.662 7 HG22 THR 6 HG23 THR 6 -10.687 -5.115 -3.219 No H/Q in entry = 7 In of MODEL 41 1 H GLY 7 H GLY 7 -6.301 -2.373 -3.284 2 HA3 GLY 7 HA2 GLY 7 -6.222 -0.564 -5.477 3 HA2 GLY 7 HA3 GLY 7 -5.986 0.289 -3.959 No H/Q in entry = 3 In of MODEL 41 1 HA PRO 8 HA PRO 8 -1.804 -1.120 -5.131 2 HB2 PRO 8 HB2 PRO 8 -0.493 1.128 -4.519 3 HB3 PRO 8 HB3 PRO 8 -1.447 0.994 -6.002 4 HG2 PRO 8 HG2 PRO 8 -2.141 2.321 -3.414 5 HG3 PRO 8 HG3 PRO 8 -2.442 2.872 -5.072 6 HD2 PRO 8 HD2 PRO 8 -4.314 1.628 -3.467 7 HD3 PRO 8 HD3 PRO 8 -4.374 1.670 -5.239 No H/Q in entry = 7 In of MODEL 41 1 H CYS 9 H CYS 9 -3.070 0.168 -2.145 2 HA CYS 9 HA CYS 9 -0.744 -0.885 -0.687 3 HB2 CYS 9 HB2 CYS 9 -2.285 1.492 -0.387 4 HB3 CYS 9 HB3 CYS 9 -2.516 0.513 1.056 No H/Q in entry = 4 In of MODEL 41 1 H CYS 10 H CYS 10 -2.554 -2.747 -1.696 2 HA CYS 10 HA CYS 10 -3.046 -4.360 0.502 3 HB2 CYS 10 HB2 CYS 10 -5.607 -4.291 0.452 4 HB3 CYS 10 HB3 CYS 10 -4.781 -2.987 1.298 No H/Q in entry = 4 In of MODEL 41 1 H ARG 11 H ARG 11 -4.812 -6.118 -0.106 2 HA ARG 11 HA ARG 11 -5.461 -6.622 -2.773 3 HB2 ARG 11 HB2 ARG 11 -3.764 -8.468 -3.202 4 HB3 ARG 11 HB3 ARG 11 -3.176 -6.817 -3.342 5 HG2 ARG 11 HG2 ARG 11 -2.045 -6.944 -1.271 6 HG3 ARG 11 HG3 ARG 11 -2.858 -8.450 -0.841 7 HD2 ARG 11 HD2 ARG 11 -0.505 -8.755 -1.582 8 HD3 ARG 11 HD3 ARG 11 -1.678 -9.647 -2.549 9 HE ARG 11 HE ARG 11 -1.143 -7.119 -3.709 10 HH11 ARG 11 HH11 ARG 11 0.252 -10.288 -3.269 11 HH12 ARG 11 HH12 ARG 11 1.217 -10.200 -4.704 12 HH21 ARG 11 HH21 ARG 11 0.125 -7.002 -5.597 13 HH22 ARG 11 HH22 ARG 11 1.146 -8.334 -6.026 No H/Q in entry = 13 In of MODEL 41 1 H GLN 12 H GLN 12 -4.511 -7.980 0.330 2 HA GLN 12 HA GLN 12 -6.090 -10.371 -0.064 3 HB2 GLN 12 HB2 GLN 12 -4.469 -9.312 2.243 4 HB3 GLN 12 HB3 GLN 12 -5.452 -10.764 2.377 5 HG2 GLN 12 HG2 GLN 12 -4.088 -11.396 0.179 6 HG3 GLN 12 HG3 GLN 12 -2.917 -10.311 0.927 7 HE21 GLN 12 HE21 GLN 12 -1.505 -11.272 2.183 8 HE22 GLN 12 HE22 GLN 12 -1.751 -12.731 3.074 No H/Q in entry = 8 In of MODEL 41 1 H CYS 13 H CYS 13 -7.040 -7.334 0.413 2 HA CYS 13 HA CYS 13 -8.963 -6.387 1.123 3 HB2 CYS 13 HB2 CYS 13 -10.028 -8.457 0.253 4 HB3 CYS 13 HB3 CYS 13 -9.839 -9.191 1.841 No H/Q in entry = 4 In of MODEL 41 1 H LYS 14 H LYS 14 -6.826 -6.307 2.833 2 HA LYS 14 HA LYS 14 -8.111 -5.771 5.300 3 HB2 LYS 14 HB2 LYS 14 -6.591 -8.314 5.020 4 HB3 LYS 14 HB3 LYS 14 -6.374 -7.403 6.507 5 HG2 LYS 14 HG2 LYS 14 -8.203 -8.375 7.284 6 HG3 LYS 14 HG3 LYS 14 -9.130 -7.461 6.093 7 HD2 LYS 14 HD2 LYS 14 -9.767 -9.627 5.614 8 HD3 LYS 14 HD3 LYS 14 -8.431 -9.394 4.484 9 HE2 LYS 14 HE2 LYS 14 -7.747 -10.437 7.167 10 HE3 LYS 14 HE3 LYS 14 -8.634 -11.522 6.098 11 HZ1 LYS 14 HZ1 LYS 14 -6.779 -10.650 4.428 12 HZ3 LYS 14 HZ2 LYS 14 -6.553 -12.006 5.414 13 HZ2 LYS 14 HZ3 LYS 14 -5.914 -10.509 5.876 No H/Q in entry = 13 In of MODEL 41 1 H LEU 15 H LEU 15 -6.834 -4.093 3.783 2 HA LEU 15 HA LEU 15 -5.050 -2.670 3.509 3 HB2 LEU 15 HB2 LEU 15 -6.184 -2.520 6.028 4 HB3 LEU 15 HB3 LEU 15 -4.462 -2.540 6.357 5 HG LEU 15 HG LEU 15 -5.142 -0.261 6.206 6 HD13 LEU 15 HD11 LEU 15 -3.345 0.338 5.040 7 HD12 LEU 15 HD12 LEU 15 -4.032 -0.263 3.531 8 HD11 LEU 15 HD13 LEU 15 -3.167 -1.362 4.606 9 HD21 LEU 15 HD21 LEU 15 -6.932 -1.257 4.216 10 HD23 LEU 15 HD22 LEU 15 -5.982 0.062 3.531 11 HD22 LEU 15 HD23 LEU 15 -6.914 0.320 5.006 No H/Q in entry = 11 In of MODEL 41 1 H LYS 16 H LYS 16 -3.240 -3.418 2.588 2 HA LYS 16 HA LYS 16 -1.610 -5.480 3.360 3 HB2 LYS 16 HB2 LYS 16 -1.527 -3.461 1.422 4 HB3 LYS 16 HB3 LYS 16 -0.005 -3.320 2.289 5 HG2 LYS 16 HG2 LYS 16 0.777 -5.295 1.518 6 HG3 LYS 16 HG3 LYS 16 -0.820 -6.046 1.500 7 HD2 LYS 16 HD2 LYS 16 -1.366 -5.116 -0.568 8 HD3 LYS 16 HD3 LYS 16 -0.116 -3.876 -0.445 9 HE2 LYS 16 HE2 LYS 16 1.593 -5.681 -0.609 10 HE3 LYS 16 HE3 LYS 16 0.287 -6.829 -0.904 11 HZ2 LYS 16 HZ1 LYS 16 1.403 -4.794 -2.662 12 HZ1 LYS 16 HZ2 LYS 16 -0.270 -5.022 -2.749 13 HZ3 LYS 16 HZ3 LYS 16 0.775 -6.321 -3.033 No H/Q in entry = 13 In of MODEL 41 1 HA PRO 17 HA PRO 17 0.449 -4.317 7.085 2 HB2 PRO 17 HB2 PRO 17 2.884 -5.525 6.669 3 HB3 PRO 17 HB3 PRO 17 1.432 -6.372 7.212 4 HG2 PRO 17 HG2 PRO 17 2.595 -6.172 4.464 5 HG3 PRO 17 HG3 PRO 17 1.880 -7.575 5.280 6 HD2 PRO 17 HD2 PRO 17 0.518 -6.166 3.443 7 HD3 PRO 17 HD3 PRO 17 -0.287 -6.872 4.860 No H/Q in entry = 7 In of MODEL 41 1 H ALA 18 H ALA 18 1.626 -2.625 7.793 2 HA ALA 18 HA ALA 18 2.563 -0.657 6.066 3 HB2 ALA 18 HB1 ALA 18 3.196 0.528 7.945 4 HB1 ALA 18 HB2 ALA 18 3.699 -0.919 8.818 5 HB3 ALA 18 HB3 ALA 18 1.984 -0.571 8.602 No H/Q in entry = 5 In of MODEL 41 1 H GLY 19 H GLY 19 4.874 0.219 6.117 2 HA3 GLY 19 HA2 GLY 19 7.065 -0.050 5.487 3 HA2 GLY 19 HA3 GLY 19 7.090 -1.424 6.582 No H/Q in entry = 3 In of MODEL 41 1 H THR 20 H THR 20 4.789 -1.508 4.028 2 HA THR 20 HA THR 20 6.505 -3.386 2.544 3 HB THR 20 HB THR 20 3.498 -3.467 2.872 4 HG1 THR 20 HG1 THR 20 4.749 -4.124 4.722 5 HG22 THR 20 HG21 THR 20 5.071 -5.744 1.799 6 HG21 THR 20 HG22 THR 20 4.648 -4.416 0.718 7 HG23 THR 20 HG23 THR 20 3.379 -5.315 1.549 No H/Q in entry = 7 In of MODEL 41 1 H THR 21 H THR 21 6.763 -3.046 0.412 2 HA THR 21 HA THR 21 6.133 -0.596 -0.747 3 HB THR 21 HB THR 21 6.431 -2.475 -2.846 4 HG1 THR 21 HG1 THR 21 7.969 -3.817 -2.164 5 HG22 THR 21 HG21 THR 21 8.896 -1.576 -2.616 6 HG21 THR 21 HG22 THR 21 8.111 -0.414 -1.547 7 HG23 THR 21 HG23 THR 21 7.586 -0.564 -3.224 No H/Q in entry = 7 In of MODEL 41 1 H CYS 22 H CYS 22 4.378 0.210 -1.683 2 HA CYS 22 HA CYS 22 2.174 -1.640 -2.298 3 HB2 CYS 22 HB2 CYS 22 0.763 0.513 -2.118 4 HB3 CYS 22 HB3 CYS 22 1.361 -0.214 -0.632 No H/Q in entry = 4 In of MODEL 41 1 H TRP 23 H TRP 23 4.416 -0.906 -4.063 2 HA TRP 23 HA TRP 23 2.889 -0.423 -6.412 3 HB2 TRP 23 HB2 TRP 23 3.902 1.883 -5.100 4 HB3 TRP 23 HB3 TRP 23 4.872 1.644 -6.550 5 HD1 TRP 23 HD1 TRP 23 1.295 0.530 -6.764 6 HE1 TRP 23 HE1 TRP 23 -0.028 2.145 -8.268 7 HE3 TRP 23 HE3 TRP 23 4.770 4.227 -7.264 8 HZ2 TRP 23 HZ2 TRP 23 0.338 4.646 -9.487 9 HZ3 TRP 23 HZ3 TRP 23 4.204 6.208 -8.607 10 HH2 TRP 23 HH2 TRP 23 2.032 6.410 -9.701 No H/Q in entry = 10 In of MODEL 41 1 H LYS 24 H LYS 24 6.222 0.442 -5.649 2 HA LYS 24 HA LYS 24 8.204 -0.235 -6.562 3 HB2 LYS 24 HB2 LYS 24 7.506 -2.219 -5.147 4 HB3 LYS 24 HB3 LYS 24 6.936 -2.972 -6.630 5 HG2 LYS 24 HG2 LYS 24 9.436 -2.321 -7.374 6 HG3 LYS 24 HG3 LYS 24 9.679 -2.562 -5.642 7 HD2 LYS 24 HD2 LYS 24 8.666 -4.782 -5.807 8 HD3 LYS 24 HD3 LYS 24 8.408 -4.539 -7.536 9 HE2 LYS 24 HE2 LYS 24 10.766 -4.462 -7.942 10 HE3 LYS 24 HE3 LYS 24 11.114 -4.459 -6.213 11 HZ2 LYS 24 HZ1 LYS 24 11.213 -6.648 -7.655 12 HZ1 LYS 24 HZ2 LYS 24 9.567 -6.700 -7.268 13 HZ3 LYS 24 HZ3 LYS 24 10.724 -6.671 -6.035 No H/Q in entry = 13 In of MODEL 41 1 H THR 25 H THR 25 5.997 0.538 -8.374 2 HA THR 25 HA THR 25 5.955 -1.078 -10.674 3 HB THR 25 HB THR 25 5.671 1.861 -10.994 4 HG1 THR 25 HG1 THR 25 3.993 2.048 -9.681 5 HG22 THR 25 HG21 THR 25 3.420 1.052 -11.907 6 HG21 THR 25 HG22 THR 25 4.137 -0.559 -11.843 7 HG23 THR 25 HG23 THR 25 4.878 0.698 -12.834 No H/Q in entry = 7 In of MODEL 41 1 H SER 26 H SER 26 6.728 -0.140 -12.861 2 HA SER 26 HA SER 26 9.586 -0.026 -12.752 3 HB2 SER 26 HB2 SER 26 7.873 -0.976 -14.598 4 HB3 SER 26 HB3 SER 26 8.193 0.611 -15.297 5 HG SER 26 HG SER 26 10.332 0.118 -15.446 No H/Q in entry = 5 In of MODEL 41 1 H VAL 27 H VAL 27 7.070 2.305 -12.805 2 HA VAL 27 HA VAL 27 8.870 4.429 -13.711 3 HB VAL 27 HB VAL 27 6.606 4.347 -14.696 4 HG12 VAL 27 HG11 VAL 27 5.642 4.989 -11.909 5 HG11 VAL 27 HG12 VAL 27 5.433 3.441 -12.729 6 HG13 VAL 27 HG13 VAL 27 4.651 4.888 -13.365 7 HG22 VAL 27 HG21 VAL 27 6.266 6.645 -14.681 8 HG21 VAL 27 HG22 VAL 27 7.960 6.498 -14.212 9 HG23 VAL 27 HG23 VAL 27 6.728 6.803 -12.986 No H/Q in entry = 9 In of MODEL 41 1 H SER 28 H SER 28 7.268 3.217 -10.866 2 HA SER 28 HA SER 28 8.726 5.151 -9.247 3 HB2 SER 28 HB2 SER 28 6.456 6.121 -9.762 4 HB3 SER 28 HB3 SER 28 5.755 4.765 -8.882 5 HG SER 28 HG SER 28 7.093 6.996 -7.939 No H/Q in entry = 5 In of MODEL 41 1 H SER 29 H SER 29 7.711 4.665 -6.804 2 HA SER 29 HA SER 29 7.103 2.040 -6.103 3 HB2 SER 29 HB2 SER 29 9.314 1.286 -5.213 4 HB3 SER 29 HB3 SER 29 9.282 1.405 -6.972 5 HG SER 29 HG SER 29 10.342 3.412 -6.787 No H/Q in entry = 5 In of MODEL 41 1 H HIS 30 H HIS 30 6.208 2.267 -4.162 2 HA HIS 30 HA HIS 30 7.409 4.163 -2.259 3 HB2 HIS 30 HB2 HIS 30 4.427 3.829 -2.486 4 HB3 HIS 30 HB3 HIS 30 5.331 5.127 -1.714 5 HD1 HIS 30 HD1 HIS 30 4.831 7.187 -3.006 6 HD2 HIS 30 HD2 HIS 30 5.468 3.916 -5.482 7 HE1 HIS 30 HE1 HIS 30 4.729 8.086 -5.358 8 HE2 HIS 30 HE2 HIS 30 5.242 6.112 -6.824 No H/Q in entry = 8 In of MODEL 41 1 H TYR 31 H TYR 31 5.690 3.813 -0.154 2 HA TYR 31 HA TYR 31 5.720 0.929 0.398 3 HB2 TYR 31 HB2 TYR 31 7.135 3.095 1.869 4 HB3 TYR 31 HB3 TYR 31 6.394 1.817 2.826 5 HD1 TYR 31 HD1 TYR 31 8.521 2.138 -0.237 6 HD2 TYR 31 HD2 TYR 31 7.738 0.030 3.374 7 HE1 TYR 31 HE1 TYR 31 10.473 0.703 -0.658 8 HE2 TYR 31 HE2 TYR 31 9.687 -1.411 2.963 9 HH TYR 31 HH TYR 31 12.076 -0.702 0.809 No H/Q in entry = 9 In of MODEL 41 1 H CYS 32 H CYS 32 4.390 0.341 2.298 2 HA CYS 32 HA CYS 32 2.018 2.065 2.423 3 HB2 CYS 32 HB2 CYS 32 2.096 -0.522 1.758 4 HB3 CYS 32 HB3 CYS 32 1.969 -0.707 3.504 No H/Q in entry = 4 In of MODEL 41 1 H THR 33 H THR 33 0.915 2.320 4.452 2 HA THR 33 HA THR 33 2.757 2.220 6.747 3 HB THR 33 HB THR 33 1.789 4.191 7.594 4 HG1 THR 33 HG1 THR 33 -0.169 4.942 7.017 5 HG22 THR 33 HG21 THR 33 1.695 4.617 4.619 6 HG21 THR 33 HG22 THR 33 3.163 4.643 5.596 7 HG23 THR 33 HG23 THR 33 1.903 5.847 5.866 No H/Q in entry = 7 In of MODEL 41 1 H GLY 34 H GLY 34 0.625 0.273 5.633 2 HA3 GLY 34 HA2 GLY 34 -1.028 -1.103 6.456 3 HA2 GLY 34 HA3 GLY 34 -0.103 -0.996 7.945 No H/Q in entry = 3 In of MODEL 41 1 H ARG 35 H ARG 35 -2.097 1.385 6.196 2 HA ARG 35 HA ARG 35 -3.908 1.478 8.496 3 HB2 ARG 35 HB2 ARG 35 -1.989 3.328 8.341 4 HB3 ARG 35 HB3 ARG 35 -3.164 4.080 7.270 5 HG2 ARG 35 HG2 ARG 35 -4.807 3.574 9.262 6 HG3 ARG 35 HG3 ARG 35 -3.309 3.576 10.194 7 HD2 ARG 35 HD2 ARG 35 -4.459 5.799 8.524 8 HD3 ARG 35 HD3 ARG 35 -4.164 5.788 10.262 9 HE ARG 35 HE ARG 35 -1.723 5.378 8.978 10 HH11 ARG 35 HH11 ARG 35 -4.130 7.884 9.300 11 HH12 ARG 35 HH12 ARG 35 -2.994 9.175 9.091 12 HH21 ARG 35 HH21 ARG 35 -0.228 7.074 8.703 13 HH22 ARG 35 HH22 ARG 35 -0.779 8.715 8.752 No H/Q in entry = 13 In of MODEL 41 1 H SER 36 H SER 36 -3.287 2.595 5.197 2 HA SER 36 HA SER 36 -6.093 2.085 4.551 3 HB2 SER 36 HB2 SER 36 -4.725 4.726 4.428 4 HB3 SER 36 HB3 SER 36 -5.812 4.315 3.102 5 HG SER 36 HG SER 36 -6.376 4.696 5.822 No H/Q in entry = 5 In of MODEL 41 1 H CYS 37 H CYS 37 -6.466 2.138 2.149 2 HA CYS 37 HA CYS 37 -4.326 0.686 0.863 3 HB2 CYS 37 HB2 CYS 37 -7.167 1.314 0.122 4 HB3 CYS 37 HB3 CYS 37 -6.058 0.587 -1.035 No H/Q in entry = 4 In of MODEL 41 1 H GLU 38 H GLU 38 -4.926 3.893 1.216 2 HA GLU 38 HA GLU 38 -4.399 4.757 -1.482 3 HB2 GLU 38 HB2 GLU 38 -5.790 6.100 0.048 4 HB3 GLU 38 HB3 GLU 38 -4.402 6.327 1.102 5 HG2 GLU 38 HG2 GLU 38 -3.470 7.888 -0.230 6 HG3 GLU 38 HG3 GLU 38 -4.034 7.118 -1.712 No H/Q in entry = 6 In of MODEL 41 1 H CYS 39 H CYS 39 -2.410 3.650 -1.881 2 HA CYS 39 HA CYS 39 -0.089 3.876 -0.350 3 HB2 CYS 39 HB2 CYS 39 -0.324 2.258 -2.173 4 HB3 CYS 39 HB3 CYS 39 -0.360 3.566 -3.350 No H/Q in entry = 4 In of MODEL 41 1 HA PRO 40 HA PRO 40 1.125 8.134 -0.549 2 HB2 PRO 40 HB2 PRO 40 3.834 6.933 -0.950 3 HB3 PRO 40 HB3 PRO 40 3.322 8.205 0.166 4 HG2 PRO 40 HG2 PRO 40 3.730 5.727 1.041 5 HG3 PRO 40 HG3 PRO 40 2.383 6.700 1.661 6 HD2 PRO 40 HD2 PRO 40 2.351 4.413 -0.243 7 HD3 PRO 40 HD3 PRO 40 1.131 4.913 0.945 No H/Q in entry = 7 In of MODEL 41 1 H SER 41 H SER 41 1.618 9.660 -2.087 2 HA SER 41 HA SER 41 1.862 8.666 -4.821 3 HB2 SER 41 HB2 SER 41 1.535 11.325 -5.141 4 HB3 SER 41 HB3 SER 41 0.188 10.205 -4.942 5 HG SER 41 HG SER 41 1.381 11.889 -3.012 No H/Q in entry = 5 In of MODEL 41 1 H TYR 42 H TYR 42 4.103 8.991 -2.737 2 HA TYR 42 HA TYR 42 5.993 10.188 -4.606 3 HB2 TYR 42 HB2 TYR 42 7.048 11.568 -2.925 4 HB3 TYR 42 HB3 TYR 42 5.339 11.980 -3.004 5 HD1 TYR 42 HD1 TYR 42 8.003 10.595 -0.952 6 HD2 TYR 42 HD2 TYR 42 3.816 11.312 -1.185 7 HE1 TYR 42 HE1 TYR 42 7.810 10.213 1.469 8 HE2 TYR 42 HE2 TYR 42 3.611 10.933 1.236 9 HH TYR 42 HH TYR 42 5.957 9.480 3.076 No H/Q in entry = 9 In of MODEL 41 1 HA PRO 43 HA PRO 43 8.360 6.639 -3.445 2 HB2 PRO 43 HB2 PRO 43 10.848 7.479 -4.135 3 HB3 PRO 43 HB3 PRO 43 9.627 7.012 -5.325 4 HG2 PRO 43 HG2 PRO 43 10.413 9.749 -4.391 5 HG3 PRO 43 HG3 PRO 43 10.104 9.177 -6.042 6 HD2 PRO 43 HD2 PRO 43 8.265 10.562 -4.631 7 HD3 PRO 43 HD3 PRO 43 7.811 9.294 -5.787 No H/Q in entry = 7 In of MODEL 41 1 H GLY 44 H GLY 44 9.766 5.868 -1.848 2 HA3 GLY 44 HA2 GLY 44 10.854 5.855 0.173 3 HA2 GLY 44 HA3 GLY 44 11.376 7.491 -0.197 No H/Q in entry = 3 In of MODEL 41 1 H ASN 45 H ASN 45 9.997 5.835 2.140 2 HA ASN 45 HA ASN 45 7.602 7.154 2.760 3 HB2 ASN 45 HB2 ASN 45 8.909 5.073 3.850 4 HB3 ASN 45 HB3 ASN 45 9.354 6.322 5.009 5 HD21 ASN 45 HD21 ASN 45 7.531 3.911 5.061 6 HD22 ASN 45 HD22 ASN 45 6.050 4.519 5.710 No H/Q in entry = 6 In of MODEL 41 1 H GLY 46 H GLY 46 10.961 7.970 3.439 2 HA3 GLY 46 HA2 GLY 46 11.875 10.037 3.928 3 HA2 GLY 46 HA3 GLY 46 10.261 10.728 3.844 No H/Q in entry = 3 In of MODEL 42 1 H1 ALA 1 H2 ALA 1 -19.643 -7.866 -1.438 2 H2 ALA 1 H1 ALA 1 -20.621 -6.495 -1.768 3 H3 ALA 1 H3 ALA 1 -19.010 -6.286 -1.221 4 HA ALA 1 HA ALA 1 -20.494 -5.861 0.539 5 HB2 ALA 1 HB1 ALA 1 -21.805 -7.970 1.347 6 HB3 ALA 1 HB2 ALA 1 -21.668 -8.459 -0.342 7 HB1 ALA 1 HB3 ALA 1 -22.470 -6.944 0.076 No H/Q in entry = 7 In of MODEL 42 1 H MET 2 H MET 2 -18.248 -5.829 1.198 2 HA MET 2 HA MET 2 -17.691 -7.926 3.113 3 HB2 MET 2 HB2 MET 2 -15.704 -7.291 0.924 4 HB3 MET 2 HB3 MET 2 -15.429 -8.370 2.284 5 HG2 MET 2 HG2 MET 2 -17.274 -9.801 1.455 6 HG3 MET 2 HG3 MET 2 -17.393 -8.758 0.040 7 HE2 MET 2 HE1 MET 2 -16.534 -12.208 -0.167 8 HE1 MET 2 HE2 MET 2 -16.291 -11.715 1.509 9 HE3 MET 2 HE3 MET 2 -14.941 -12.357 0.575 No H/Q in entry = 9 In of MODEL 42 1 H ASP 3 H ASP 3 -16.051 -7.344 4.645 2 HA ASP 3 HA ASP 3 -15.768 -4.439 4.888 3 HB2 ASP 3 HB2 ASP 3 -16.635 -6.215 6.721 4 HB3 ASP 3 HB3 ASP 3 -14.917 -6.211 7.108 No H/Q in entry = 4 In of MODEL 42 1 H CYS 4 H CYS 4 -14.108 -5.913 3.053 2 HA CYS 4 HA CYS 4 -11.495 -6.054 4.323 3 HB2 CYS 4 HB2 CYS 4 -12.530 -6.723 1.580 4 HB3 CYS 4 HB3 CYS 4 -10.802 -6.620 1.896 No H/Q in entry = 4 In of MODEL 42 1 H THR 5 H THR 5 -9.634 -4.997 3.194 2 HA THR 5 HA THR 5 -10.359 -2.232 2.510 3 HB THR 5 HB THR 5 -7.531 -2.754 3.038 4 HG1 THR 5 HG1 THR 5 -8.247 -4.255 4.495 5 HG23 THR 5 HG21 THR 5 -7.586 -0.688 3.834 6 HG22 THR 5 HG22 THR 5 -8.919 -1.061 4.927 7 HG21 THR 5 HG23 THR 5 -9.249 -0.608 3.255 No H/Q in entry = 7 In of MODEL 42 1 H THR 6 H THR 6 -10.646 -2.261 0.329 2 HA THR 6 HA THR 6 -8.744 -3.614 -1.391 3 HB THR 6 HB THR 6 -10.198 -2.835 -3.226 4 HG1 THR 6 HG1 THR 6 -11.792 -1.670 -1.196 5 HG21 THR 6 HG21 THR 6 -10.864 -4.734 -1.371 6 HG23 THR 6 HG22 THR 6 -11.678 -4.460 -2.911 7 HG22 THR 6 HG23 THR 6 -12.308 -3.723 -1.438 No H/Q in entry = 7 In of MODEL 42 1 H GLY 7 H GLY 7 -7.388 -2.615 -2.891 2 HA3 GLY 7 HA2 GLY 7 -7.006 -0.222 -3.851 3 HA2 GLY 7 HA3 GLY 7 -6.653 0.133 -2.167 No H/Q in entry = 3 In of MODEL 42 1 HA PRO 8 HA PRO 8 -2.782 -1.369 -4.377 2 HB2 PRO 8 HB2 PRO 8 -1.322 0.893 -4.208 3 HB3 PRO 8 HB3 PRO 8 -2.449 0.596 -5.538 4 HG2 PRO 8 HG2 PRO 8 -2.826 2.251 -3.071 5 HG3 PRO 8 HG3 PRO 8 -3.275 2.621 -4.746 6 HD2 PRO 8 HD2 PRO 8 -5.051 1.706 -2.898 7 HD3 PRO 8 HD3 PRO 8 -5.204 1.377 -4.635 No H/Q in entry = 7 In of MODEL 42 1 H CYS 9 H CYS 9 -3.446 0.378 -1.427 2 HA CYS 9 HA CYS 9 -0.967 -0.613 -0.218 3 HB2 CYS 9 HB2 CYS 9 -2.279 1.831 -0.012 4 HB3 CYS 9 HB3 CYS 9 -2.642 1.025 1.509 No H/Q in entry = 4 In of MODEL 42 1 H CYS 10 H CYS 10 -2.702 -2.621 -0.729 2 HA CYS 10 HA CYS 10 -3.306 -3.564 1.938 3 HB2 CYS 10 HB2 CYS 10 -5.616 -4.271 0.440 4 HB3 CYS 10 HB3 CYS 10 -5.522 -3.283 1.891 No H/Q in entry = 4 In of MODEL 42 1 H ARG 11 H ARG 11 -2.856 -5.670 2.113 2 HA ARG 11 HA ARG 11 -1.659 -7.096 0.033 3 HB2 ARG 11 HB2 ARG 11 -1.219 -7.637 2.353 4 HB3 ARG 11 HB3 ARG 11 -2.896 -8.097 2.603 5 HG2 ARG 11 HG2 ARG 11 -2.660 -10.090 1.486 6 HG3 ARG 11 HG3 ARG 11 -1.295 -9.513 0.527 7 HD2 ARG 11 HD2 ARG 11 -0.252 -9.349 3.011 8 HD3 ARG 11 HD3 ARG 11 -1.356 -10.707 3.222 9 HE ARG 11 HE ARG 11 0.016 -11.986 1.910 10 HH11 ARG 11 HH11 ARG 11 0.875 -8.627 1.507 11 HH12 ARG 11 HH12 ARG 11 2.299 -8.973 0.584 12 HH21 ARG 11 HH21 ARG 11 1.889 -12.442 0.696 13 HH22 ARG 11 HH22 ARG 11 2.874 -11.138 0.123 No H/Q in entry = 13 In of MODEL 42 1 H GLN 12 H GLN 12 -4.554 -8.374 1.639 2 HA GLN 12 HA GLN 12 -5.869 -8.667 -0.954 3 HB2 GLN 12 HB2 GLN 12 -4.443 -10.749 -0.064 4 HB3 GLN 12 HB3 GLN 12 -5.939 -11.055 0.807 5 HG2 GLN 12 HG2 GLN 12 -5.980 -10.528 -2.134 6 HG3 GLN 12 HG3 GLN 12 -5.576 -12.127 -1.512 7 HE21 GLN 12 HE21 GLN 12 -8.029 -10.220 -2.587 8 HE22 GLN 12 HE22 GLN 12 -9.370 -11.044 -1.873 No H/Q in entry = 8 In of MODEL 42 1 H CYS 13 H CYS 13 -6.135 -7.503 2.028 2 HA CYS 13 HA CYS 13 -8.884 -7.145 1.991 3 HB2 CYS 13 HB2 CYS 13 -9.073 -9.544 2.420 4 HB3 CYS 13 HB3 CYS 13 -8.037 -9.391 3.833 No H/Q in entry = 4 In of MODEL 42 1 H LYS 14 H LYS 14 -5.938 -7.366 3.869 2 HA LYS 14 HA LYS 14 -6.975 -5.265 5.655 3 HB2 LYS 14 HB2 LYS 14 -4.697 -7.170 6.212 4 HB3 LYS 14 HB3 LYS 14 -5.410 -6.022 7.336 5 HG2 LYS 14 HG2 LYS 14 -7.279 -7.304 7.679 6 HG3 LYS 14 HG3 LYS 14 -7.147 -8.109 6.114 7 HD2 LYS 14 HD2 LYS 14 -4.858 -8.937 7.285 8 HD3 LYS 14 HD3 LYS 14 -5.898 -8.770 8.701 9 HE2 LYS 14 HE2 LYS 14 -6.302 -10.952 8.064 10 HE3 LYS 14 HE3 LYS 14 -7.618 -10.088 7.270 11 HZ3 LYS 14 HZ1 LYS 14 -6.766 -10.479 5.232 12 HZ2 LYS 14 HZ2 LYS 14 -6.054 -11.804 6.007 13 HZ1 LYS 14 HZ3 LYS 14 -5.155 -10.395 5.746 No H/Q in entry = 13 In of MODEL 42 1 H LEU 15 H LEU 15 -5.468 -3.618 6.330 2 HA LEU 15 HA LEU 15 -4.089 -2.427 4.215 3 HB2 LEU 15 HB2 LEU 15 -3.560 -1.951 7.146 4 HB3 LEU 15 HB3 LEU 15 -3.266 -0.838 5.823 5 HG LEU 15 HG LEU 15 -6.065 -1.736 6.165 6 HD12 LEU 15 HD11 LEU 15 -6.092 0.331 7.880 7 HD11 LEU 15 HD12 LEU 15 -4.531 -0.383 8.288 8 HD13 LEU 15 HD13 LEU 15 -5.999 -1.356 8.387 9 HD23 LEU 15 HD21 LEU 15 -6.306 0.813 5.836 10 HD22 LEU 15 HD22 LEU 15 -5.774 -0.174 4.475 11 HD21 LEU 15 HD23 LEU 15 -4.597 0.757 5.401 No H/Q in entry = 11 In of MODEL 42 1 H LYS 16 H LYS 16 -2.107 -2.694 3.394 2 HA LYS 16 HA LYS 16 -0.473 -4.837 4.012 3 HB2 LYS 16 HB2 LYS 16 -0.187 -2.356 2.436 4 HB3 LYS 16 HB3 LYS 16 1.324 -3.098 2.943 5 HG2 LYS 16 HG2 LYS 16 0.818 -5.115 1.809 6 HG3 LYS 16 HG3 LYS 16 -0.849 -4.612 1.523 7 HD2 LYS 16 HD2 LYS 16 0.195 -2.644 0.229 8 HD3 LYS 16 HD3 LYS 16 1.669 -3.615 0.234 9 HE2 LYS 16 HE2 LYS 16 -0.107 -5.463 -0.587 10 HE3 LYS 16 HE3 LYS 16 -0.864 -4.007 -1.232 11 HZ3 LYS 16 HZ1 LYS 16 0.996 -3.538 -2.539 12 HZ2 LYS 16 HZ2 LYS 16 0.790 -5.208 -2.708 13 HZ1 LYS 16 HZ3 LYS 16 1.996 -4.604 -1.688 No H/Q in entry = 13 In of MODEL 42 1 HA PRO 17 HA PRO 17 1.643 -3.843 7.753 2 HB2 PRO 17 HB2 PRO 17 4.126 -4.907 7.166 3 HB3 PRO 17 HB3 PRO 17 2.743 -5.837 7.749 4 HG2 PRO 17 HG2 PRO 17 3.751 -5.486 4.957 5 HG3 PRO 17 HG3 PRO 17 3.119 -6.942 5.748 6 HD2 PRO 17 HD2 PRO 17 1.624 -5.518 4.037 7 HD3 PRO 17 HD3 PRO 17 0.911 -6.284 5.473 No H/Q in entry = 7 In of MODEL 42 1 H ALA 18 H ALA 18 2.301 -1.868 8.286 2 HA ALA 18 HA ALA 18 3.283 0.097 6.672 3 HB3 ALA 18 HB1 ALA 18 2.626 0.008 9.257 4 HB2 ALA 18 HB2 ALA 18 3.531 1.346 8.548 5 HB1 ALA 18 HB3 ALA 18 4.381 0.070 9.420 No H/Q in entry = 5 In of MODEL 42 1 H GLY 19 H GLY 19 5.280 0.878 6.047 2 HA3 GLY 19 HA2 GLY 19 7.563 0.885 5.676 3 HA2 GLY 19 HA3 GLY 19 7.732 -0.323 6.941 No H/Q in entry = 3 In of MODEL 42 1 H THR 20 H THR 20 5.536 -0.843 4.305 2 HA THR 20 HA THR 20 7.457 -2.667 3.029 3 HB THR 20 HB THR 20 4.563 -3.269 3.676 4 HG1 THR 20 HG1 THR 20 7.001 -4.334 4.646 5 HG22 THR 20 HG21 THR 20 6.200 -5.489 2.783 6 HG21 THR 20 HG22 THR 20 5.959 -4.267 1.534 7 HG23 THR 20 HG23 THR 20 4.566 -5.019 2.313 No H/Q in entry = 7 In of MODEL 42 1 H THR 21 H THR 21 7.447 -2.663 0.836 2 HA THR 21 HA THR 21 6.303 -0.523 -0.550 3 HB THR 21 HB THR 21 6.796 -2.686 -2.363 4 HG1 THR 21 HG1 THR 21 8.883 -2.287 -0.492 5 HG22 THR 21 HG21 THR 21 9.041 -1.041 -2.311 6 HG21 THR 21 HG22 THR 21 7.678 0.005 -1.911 7 HG23 THR 21 HG23 THR 21 7.658 -0.939 -3.401 No H/Q in entry = 7 In of MODEL 42 1 H CYS 22 H CYS 22 4.328 -0.172 -1.303 2 HA CYS 22 HA CYS 22 2.452 -2.426 -1.388 3 HB2 CYS 22 HB2 CYS 22 0.676 -0.789 -1.191 4 HB3 CYS 22 HB3 CYS 22 1.857 -0.535 0.088 No H/Q in entry = 4 In of MODEL 42 1 H TRP 23 H TRP 23 3.594 0.346 -3.264 2 HA TRP 23 HA TRP 23 2.042 -0.549 -5.561 3 HB2 TRP 23 HB2 TRP 23 2.589 1.958 -4.667 4 HB3 TRP 23 HB3 TRP 23 3.843 1.764 -5.887 5 HD1 TRP 23 HD1 TRP 23 1.245 -0.214 -7.285 6 HE1 TRP 23 HE1 TRP 23 -0.252 1.107 -8.910 7 HE3 TRP 23 HE3 TRP 23 2.574 4.518 -5.928 8 HZ2 TRP 23 HZ2 TRP 23 -0.793 3.805 -9.529 9 HZ3 TRP 23 HZ3 TRP 23 1.527 6.421 -7.085 10 HH2 TRP 23 HH2 TRP 23 -0.121 6.068 -8.852 No H/Q in entry = 10 In of MODEL 42 1 H LYS 24 H LYS 24 5.350 0.701 -5.306 2 HA LYS 24 HA LYS 24 7.314 0.030 -6.237 3 HB2 LYS 24 HB2 LYS 24 6.835 -2.020 -4.957 4 HB3 LYS 24 HB3 LYS 24 5.977 -2.671 -6.345 5 HG2 LYS 24 HG2 LYS 24 7.877 -3.517 -7.098 6 HG3 LYS 24 HG3 LYS 24 8.523 -1.883 -7.260 7 HD2 LYS 24 HD2 LYS 24 9.766 -2.050 -5.380 8 HD3 LYS 24 HD3 LYS 24 8.540 -2.992 -4.530 9 HE2 LYS 24 HE2 LYS 24 9.864 -4.346 -6.789 10 HE3 LYS 24 HE3 LYS 24 10.890 -3.999 -5.397 11 HZ3 LYS 24 HZ1 LYS 24 9.487 -5.248 -3.993 12 HZ2 LYS 24 HZ2 LYS 24 9.726 -6.202 -5.369 13 HZ1 LYS 24 HZ3 LYS 24 8.270 -5.366 -5.164 No H/Q in entry = 13 In of MODEL 42 1 H THR 25 H THR 25 5.141 1.017 -7.908 2 HA THR 25 HA THR 25 4.965 -0.420 -10.329 3 HB THR 25 HB THR 25 4.780 2.576 -10.210 4 HG1 THR 25 HG1 THR 25 3.292 2.453 -8.764 5 HG23 THR 25 HG21 THR 25 4.199 1.907 -12.331 6 HG22 THR 25 HG22 THR 25 2.635 1.955 -11.517 7 HG21 THR 25 HG23 THR 25 3.451 0.412 -11.770 No H/Q in entry = 7 In of MODEL 42 1 H SER 26 H SER 26 5.754 0.656 -12.456 2 HA SER 26 HA SER 26 8.645 0.809 -12.266 3 HB2 SER 26 HB2 SER 26 7.244 1.099 -14.881 4 HB3 SER 26 HB3 SER 26 8.703 0.193 -14.480 5 HG SER 26 HG SER 26 7.457 -1.482 -14.378 No H/Q in entry = 5 In of MODEL 42 1 H VAL 27 H VAL 27 7.588 3.011 -11.083 2 HA VAL 27 HA VAL 27 8.913 5.140 -12.229 3 HB VAL 27 HB VAL 27 7.272 5.072 -14.047 4 HG11 VAL 27 HG11 VAL 27 5.225 5.500 -11.874 5 HG13 VAL 27 HG12 VAL 27 5.410 4.057 -12.871 6 HG12 VAL 27 HG13 VAL 27 4.906 5.578 -13.607 7 HG22 VAL 27 HG21 VAL 27 6.565 7.394 -13.983 8 HG21 VAL 27 HG22 VAL 27 8.198 7.235 -13.336 9 HG23 VAL 27 HG23 VAL 27 6.833 7.448 -12.240 No H/Q in entry = 9 In of MODEL 42 1 H SER 28 H SER 28 6.114 4.109 -10.386 2 HA SER 28 HA SER 28 6.209 6.451 -8.674 3 HB2 SER 28 HB2 SER 28 4.215 4.579 -9.423 4 HB3 SER 28 HB3 SER 28 4.436 4.428 -7.681 5 HG SER 28 HG SER 28 3.984 6.862 -9.071 No H/Q in entry = 5 In of MODEL 42 1 H SER 29 H SER 29 5.862 3.048 -7.772 2 HA SER 29 HA SER 29 6.793 1.799 -6.125 3 HB2 SER 29 HB2 SER 29 9.151 3.598 -6.717 4 HB3 SER 29 HB3 SER 29 9.235 2.197 -5.650 5 HG SER 29 HG SER 29 9.121 2.323 -8.399 No H/Q in entry = 5 In of MODEL 42 1 H HIS 30 H HIS 30 5.553 2.252 -4.387 2 HA HIS 30 HA HIS 30 6.585 4.275 -2.521 3 HB2 HIS 30 HB2 HIS 30 3.661 3.687 -3.030 4 HB3 HIS 30 HB3 HIS 30 4.313 4.904 -1.931 5 HD1 HIS 30 HD1 HIS 30 3.937 7.133 -2.931 6 HD2 HIS 30 HD2 HIS 30 4.988 4.309 -5.791 7 HE1 HIS 30 HE1 HIS 30 4.083 8.398 -5.099 8 HE2 HIS 30 HE2 HIS 30 4.894 6.706 -6.773 No H/Q in entry = 8 In of MODEL 42 1 H TYR 31 H TYR 31 5.637 3.932 -0.274 2 HA TYR 31 HA TYR 31 5.513 1.045 0.305 3 HB2 TYR 31 HB2 TYR 31 7.020 3.263 1.610 4 HB3 TYR 31 HB3 TYR 31 6.405 1.970 2.635 5 HD1 TYR 31 HD1 TYR 31 8.050 0.460 3.186 6 HD2 TYR 31 HD2 TYR 31 8.018 2.094 -0.741 7 HE1 TYR 31 HE1 TYR 31 9.989 -0.934 2.597 8 HE2 TYR 31 HE2 TYR 31 9.956 0.705 -1.342 9 HH TYR 31 HH TYR 31 11.036 -1.872 0.577 No H/Q in entry = 9 In of MODEL 42 1 H CYS 32 H CYS 32 4.309 0.459 2.258 2 HA CYS 32 HA CYS 32 1.953 2.170 2.548 3 HB2 CYS 32 HB2 CYS 32 2.075 -0.476 2.052 4 HB3 CYS 32 HB3 CYS 32 2.017 -0.512 3.811 No H/Q in entry = 4 In of MODEL 42 1 H THR 33 H THR 33 1.103 2.706 4.576 2 HA THR 33 HA THR 33 3.082 2.648 6.753 3 HB THR 33 HB THR 33 2.200 4.697 7.550 4 HG1 THR 33 HG1 THR 33 0.285 5.578 6.753 5 HG23 THR 33 HG21 THR 33 2.372 6.245 5.745 6 HG22 THR 33 HG22 THR 33 2.034 4.981 4.562 7 HG21 THR 33 HG23 THR 33 3.540 4.951 5.479 No H/Q in entry = 7 In of MODEL 42 1 H GLY 34 H GLY 34 0.849 0.702 5.917 2 HA3 GLY 34 HA2 GLY 34 -0.793 -0.562 6.923 3 HA2 GLY 34 HA3 GLY 34 0.214 -0.377 8.350 No H/Q in entry = 3 In of MODEL 42 1 H ARG 35 H ARG 35 -1.830 1.915 6.533 2 HA ARG 35 HA ARG 35 -3.490 2.236 8.923 3 HB2 ARG 35 HB2 ARG 35 -1.546 4.021 8.485 4 HB3 ARG 35 HB3 ARG 35 -2.788 4.717 7.454 5 HG2 ARG 35 HG2 ARG 35 -4.108 5.308 9.202 6 HG3 ARG 35 HG3 ARG 35 -3.579 3.956 10.204 7 HD2 ARG 35 HD2 ARG 35 -1.795 5.090 11.032 8 HD3 ARG 35 HD3 ARG 35 -1.545 5.999 9.542 9 HE ARG 35 HE ARG 35 -3.929 6.748 10.957 10 HH11 ARG 35 HH11 ARG 35 -0.490 7.270 10.682 11 HH12 ARG 35 HH12 ARG 35 -0.549 8.858 11.370 12 HH21 ARG 35 HH21 ARG 35 -4.010 8.836 11.862 13 HH22 ARG 35 HH22 ARG 35 -2.548 9.747 12.041 No H/Q in entry = 13 In of MODEL 42 1 H SER 36 H SER 36 -3.067 3.093 5.512 2 HA SER 36 HA SER 36 -5.930 2.626 5.110 3 HB2 SER 36 HB2 SER 36 -5.069 5.175 5.320 4 HB3 SER 36 HB3 SER 36 -4.801 4.911 3.597 5 HG SER 36 HG SER 36 -7.017 4.205 3.497 No H/Q in entry = 5 In of MODEL 42 1 H CYS 37 H CYS 37 -6.502 2.388 2.800 2 HA CYS 37 HA CYS 37 -4.571 0.717 1.483 3 HB2 CYS 37 HB2 CYS 37 -7.431 1.414 1.094 4 HB3 CYS 37 HB3 CYS 37 -6.543 0.866 -0.324 No H/Q in entry = 4 In of MODEL 42 1 H GLU 38 H GLU 38 -5.074 4.018 1.514 2 HA GLU 38 HA GLU 38 -4.458 4.501 -1.272 3 HB2 GLU 38 HB2 GLU 38 -4.563 6.460 1.028 4 HB3 GLU 38 HB3 GLU 38 -4.546 6.858 -0.685 5 HG2 GLU 38 HG2 GLU 38 -6.769 7.076 -0.195 6 HG3 GLU 38 HG3 GLU 38 -6.706 5.407 -0.760 No H/Q in entry = 6 In of MODEL 42 1 H CYS 39 H CYS 39 -2.442 3.885 -1.833 2 HA CYS 39 HA CYS 39 -0.180 3.966 -0.170 3 HB2 CYS 39 HB2 CYS 39 -0.510 3.819 -3.163 4 HB3 CYS 39 HB3 CYS 39 1.080 3.841 -2.407 No H/Q in entry = 4 In of MODEL 42 1 HA PRO 40 HA PRO 40 1.055 8.194 0.055 2 HB2 PRO 40 HB2 PRO 40 3.782 7.167 -0.580 3 HB3 PRO 40 HB3 PRO 40 3.251 8.202 0.750 4 HG2 PRO 40 HG2 PRO 40 3.797 5.632 1.170 5 HG3 PRO 40 HG3 PRO 40 2.432 6.418 1.987 6 HD2 PRO 40 HD2 PRO 40 2.429 4.527 -0.321 7 HD3 PRO 40 HD3 PRO 40 1.262 4.692 1.007 No H/Q in entry = 7 In of MODEL 42 1 H SER 41 H SER 41 2.300 9.860 -1.205 2 HA SER 41 HA SER 41 2.086 9.281 -4.085 3 HB2 SER 41 HB2 SER 41 1.947 12.003 -2.776 4 HB3 SER 41 HB3 SER 41 1.549 11.594 -4.445 5 HG SER 41 HG SER 41 -0.239 10.478 -3.727 No H/Q in entry = 5 In of MODEL 42 1 H TYR 42 H TYR 42 4.423 8.906 -2.231 2 HA TYR 42 HA TYR 42 6.377 10.187 -3.955 3 HB2 TYR 42 HB2 TYR 42 7.658 11.167 -2.152 4 HB3 TYR 42 HB3 TYR 42 6.014 11.792 -2.086 5 HD1 TYR 42 HD1 TYR 42 4.697 11.524 -0.148 6 HD2 TYR 42 HD2 TYR 42 8.328 9.342 -0.540 7 HE1 TYR 42 HE1 TYR 42 4.525 10.827 2.204 8 HE2 TYR 42 HE2 TYR 42 8.166 8.638 1.810 9 HH TYR 42 HH TYR 42 6.696 9.935 4.023 No H/Q in entry = 9 In of MODEL 42 1 HA PRO 43 HA PRO 43 8.346 6.273 -3.377 2 HB2 PRO 43 HB2 PRO 43 10.865 6.871 -4.154 3 HB3 PRO 43 HB3 PRO 43 9.520 6.767 -5.297 4 HG2 PRO 43 HG2 PRO 43 10.762 9.190 -4.049 5 HG3 PRO 43 HG3 PRO 43 10.267 8.928 -5.732 6 HD2 PRO 43 HD2 PRO 43 8.754 10.311 -3.952 7 HD3 PRO 43 HD3 PRO 43 8.052 9.366 -5.280 No H/Q in entry = 7 In of MODEL 42 1 H GLY 44 H GLY 44 8.498 5.672 -1.276 2 HA3 GLY 44 HA2 GLY 44 9.799 7.079 0.766 3 HA2 GLY 44 HA3 GLY 44 9.397 5.369 0.813 No H/Q in entry = 3 In of MODEL 42 1 H ASN 45 H ASN 45 11.048 4.839 -1.596 2 HA ASN 45 HA ASN 45 13.426 4.095 -0.318 3 HB2 ASN 45 HB2 ASN 45 12.269 3.416 -2.657 4 HB3 ASN 45 HB3 ASN 45 13.524 4.498 -3.253 5 HD21 ASN 45 HD21 ASN 45 12.808 1.439 -1.889 6 HD22 ASN 45 HD22 ASN 45 14.413 0.800 -1.917 No H/Q in entry = 6 In of MODEL 42 1 H GLY 46 H GLY 46 12.536 7.000 -2.045 2 HA3 GLY 46 HA2 GLY 46 14.871 8.353 -1.024 3 HA2 GLY 46 HA3 GLY 46 14.883 8.151 -2.769 No H/Q in entry = 3
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