NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
457792 | 2w9v | 16151 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ALA 1 H1 ALA 1 -14.882 8.645 0.121 2 H2 ALA 1 H3 ALA 1 -14.796 8.094 1.742 3 H3 ALA 1 H2 ALA 1 -15.951 7.419 0.668 4 HA ALA 1 HA ALA 1 -17.227 9.288 0.635 5 HB2 ALA 1 HB1 ALA 1 -16.156 8.635 3.348 6 HB3 ALA 1 HB2 ALA 1 -17.728 8.259 2.643 7 HB1 ALA 1 HB3 ALA 1 -17.362 9.907 3.151 No H/Q in entry = 7 In of MODEL 1 1 H MET 2 H MET 2 -14.311 10.094 2.527 2 HA MET 2 HA MET 2 -14.382 12.774 1.318 3 HB2 MET 2 HB2 MET 2 -14.036 12.056 4.221 4 HB3 MET 2 HB3 MET 2 -13.460 13.585 3.573 5 HG2 MET 2 HG2 MET 2 -15.531 14.443 3.383 6 HG3 MET 2 HG3 MET 2 -16.251 12.895 2.945 7 HE3 MET 2 HE1 MET 2 -18.251 14.154 4.551 8 HE2 MET 2 HE2 MET 2 -18.490 13.103 5.946 9 HE1 MET 2 HE3 MET 2 -18.226 12.402 4.349 No H/Q in entry = 9 In of MODEL 1 1 H ASP 3 H ASP 3 -12.225 11.174 3.650 2 HA ASP 3 HA ASP 3 -9.868 12.142 2.472 3 HB2 ASP 3 HB2 ASP 3 -10.427 9.893 4.395 4 HB3 ASP 3 HB3 ASP 3 -8.794 10.233 3.831 No H/Q in entry = 4 In of MODEL 1 1 H CYS 4 H CYS 4 -9.360 11.709 0.415 2 HA CYS 4 HA CYS 4 -9.989 9.212 -0.844 3 HB2 CYS 4 HB2 CYS 4 -8.766 11.785 -1.657 4 HB3 CYS 4 HB3 CYS 4 -8.280 10.370 -2.585 No H/Q in entry = 4 In of MODEL 1 1 H THR 5 H THR 5 -7.189 10.615 0.701 2 HA THR 5 HA THR 5 -5.156 9.765 1.268 3 HB THR 5 HB THR 5 -5.963 6.974 0.634 4 HG1 THR 5 HG1 THR 5 -7.137 8.423 2.766 5 HG22 THR 5 HG21 THR 5 -4.982 8.080 3.240 6 HG21 THR 5 HG22 THR 5 -3.888 7.644 1.927 7 HG23 THR 5 HG23 THR 5 -4.926 6.418 2.654 No H/Q in entry = 7 In of MODEL 1 1 H THR 6 H THR 6 -4.056 10.658 -0.488 2 HA THR 6 HA THR 6 -3.793 9.082 -2.921 3 HB THR 6 HB THR 6 -2.144 11.509 -2.601 4 HG1 THR 6 HG1 THR 6 -4.966 11.579 -2.470 5 HG22 THR 6 HG21 THR 6 -3.343 12.065 -4.770 6 HG21 THR 6 HG22 THR 6 -3.987 10.425 -4.697 7 HG23 THR 6 HG23 THR 6 -2.245 10.686 -4.782 No H/Q in entry = 7 In of MODEL 1 1 H GLY 7 H GLY 7 -1.758 8.410 -3.763 2 HA3 GLY 7 HA2 GLY 7 0.751 8.602 -2.901 3 HA2 GLY 7 HA3 GLY 7 0.071 7.561 -1.659 No H/Q in entry = 3 In of MODEL 1 1 HA PRO 8 HA PRO 8 1.559 4.814 -5.068 2 HB2 PRO 8 HB2 PRO 8 2.889 3.060 -3.518 3 HB3 PRO 8 HB3 PRO 8 3.609 4.590 -4.034 4 HG2 PRO 8 HG2 PRO 8 2.346 3.879 -1.415 5 HG3 PRO 8 HG3 PRO 8 3.831 4.795 -1.729 6 HD2 PRO 8 HD2 PRO 8 1.436 5.966 -1.140 7 HD3 PRO 8 HD3 PRO 8 2.689 6.746 -2.125 No H/Q in entry = 7 In of MODEL 1 1 H CYS 9 H CYS 9 0.402 3.788 -1.855 2 HA CYS 9 HA CYS 9 -1.000 1.542 -3.105 3 HB2 CYS 9 HB2 CYS 9 0.502 1.541 -0.881 4 HB3 CYS 9 HB3 CYS 9 -1.058 1.918 -0.159 No H/Q in entry = 4 In of MODEL 1 1 H CYS 10 H CYS 10 -2.353 3.461 -3.998 2 HA CYS 10 HA CYS 10 -4.734 3.649 -2.303 3 HB2 CYS 10 HB2 CYS 10 -3.847 6.047 -3.881 4 HB3 CYS 10 HB3 CYS 10 -4.988 5.966 -2.543 No H/Q in entry = 4 In of MODEL 1 1 H ARG 11 H ARG 11 -6.607 3.359 -3.378 2 HA ARG 11 HA ARG 11 -6.479 2.575 -6.141 3 HB2 ARG 11 HB2 ARG 11 -7.946 1.564 -4.270 4 HB3 ARG 11 HB3 ARG 11 -9.015 2.929 -4.563 5 HG2 ARG 11 HG2 ARG 11 -9.413 2.237 -6.805 6 HG3 ARG 11 HG3 ARG 11 -8.152 1.006 -6.708 7 HD2 ARG 11 HD2 ARG 11 -9.430 -0.238 -5.084 8 HD3 ARG 11 HD3 ARG 11 -10.649 1.034 -5.019 9 HE ARG 11 HE ARG 11 -10.635 0.322 -7.629 10 HH11 ARG 11 HH11 ARG 11 -10.945 -1.486 -4.660 11 HH12 ARG 11 HH12 ARG 11 -11.937 -2.717 -5.367 12 HH21 ARG 11 HH21 ARG 11 -11.940 -1.296 -8.560 13 HH22 ARG 11 HH22 ARG 11 -12.501 -2.610 -7.582 No H/Q in entry = 13 In of MODEL 1 1 H GLN 12 H GLN 12 -5.694 4.818 -6.725 2 HA GLN 12 HA GLN 12 -6.064 6.707 -7.937 3 HB2 GLN 12 HB2 GLN 12 -9.009 6.068 -7.840 4 HB3 GLN 12 HB3 GLN 12 -8.166 7.065 -9.017 5 HG2 GLN 12 HG2 GLN 12 -7.179 5.214 -10.050 6 HG3 GLN 12 HG3 GLN 12 -7.544 4.153 -8.691 7 HE21 GLN 12 HE21 GLN 12 -8.698 2.639 -9.775 8 HE22 GLN 12 HE22 GLN 12 -10.214 2.947 -10.543 No H/Q in entry = 8 In of MODEL 1 1 H CYS 13 H CYS 13 -8.971 6.497 -5.909 2 HA CYS 13 HA CYS 13 -8.077 8.886 -4.462 3 HB2 CYS 13 HB2 CYS 13 -9.966 9.082 -6.409 4 HB3 CYS 13 HB3 CYS 13 -10.976 8.759 -5.005 No H/Q in entry = 4 In of MODEL 1 1 H LYS 14 H LYS 14 -8.029 6.126 -3.691 2 HA LYS 14 HA LYS 14 -9.432 6.352 -1.187 3 HB2 LYS 14 HB2 LYS 14 -10.199 4.231 -3.193 4 HB3 LYS 14 HB3 LYS 14 -10.560 4.107 -1.476 5 HG2 LYS 14 HG2 LYS 14 -11.809 6.261 -1.664 6 HG3 LYS 14 HG3 LYS 14 -11.574 6.175 -3.411 7 HD2 LYS 14 HD2 LYS 14 -12.560 3.706 -2.920 8 HD3 LYS 14 HD3 LYS 14 -13.375 4.635 -1.660 9 HE2 LYS 14 HE2 LYS 14 -13.334 5.483 -4.546 10 HE3 LYS 14 HE3 LYS 14 -14.585 4.436 -3.878 11 HZ1 LYS 14 HZ1 LYS 14 -14.053 6.893 -2.417 12 HZ3 LYS 14 HZ2 LYS 14 -15.524 6.129 -2.751 13 HZ2 LYS 14 HZ3 LYS 14 -14.777 7.078 -3.935 No H/Q in entry = 13 In of MODEL 1 1 H LEU 15 H LEU 15 -9.072 4.247 0.124 2 HA LEU 15 HA LEU 15 -6.255 3.769 0.158 3 HB2 LEU 15 HB2 LEU 15 -8.573 3.126 1.848 4 HB3 LEU 15 HB3 LEU 15 -7.297 1.924 1.883 5 HG LEU 15 HG LEU 15 -6.859 4.855 2.446 6 HD13 LEU 15 HD11 LEU 15 -8.240 4.101 4.195 7 HD12 LEU 15 HD12 LEU 15 -6.594 4.009 4.822 8 HD11 LEU 15 HD13 LEU 15 -7.416 2.544 4.283 9 HD23 LEU 15 HD21 LEU 15 -5.094 2.502 3.082 10 HD22 LEU 15 HD22 LEU 15 -4.702 4.217 3.198 11 HD21 LEU 15 HD23 LEU 15 -4.927 3.469 1.617 No H/Q in entry = 11 In of MODEL 1 1 H LYS 16 H LYS 16 -5.169 2.271 -0.924 2 HA LYS 16 HA LYS 16 -6.369 0.449 -2.682 3 HB2 LYS 16 HB2 LYS 16 -4.075 1.259 -2.964 4 HB3 LYS 16 HB3 LYS 16 -3.583 0.409 -1.506 5 HG2 LYS 16 HG2 LYS 16 -2.896 -1.091 -3.063 6 HG3 LYS 16 HG3 LYS 16 -4.546 -1.670 -2.823 7 HD2 LYS 16 HD2 LYS 16 -4.198 -1.569 -5.167 8 HD3 LYS 16 HD3 LYS 16 -5.220 -0.191 -4.752 9 HE2 LYS 16 HE2 LYS 16 -3.598 1.329 -5.225 10 HE3 LYS 16 HE3 LYS 16 -2.293 0.251 -4.732 11 HZ2 LYS 16 HZ1 LYS 16 -3.616 0.505 -7.325 12 HZ1 LYS 16 HZ2 LYS 16 -3.094 -1.037 -6.866 13 HZ3 LYS 16 HZ3 LYS 16 -1.984 0.236 -6.966 No H/Q in entry = 13 In of MODEL 1 1 HA PRO 17 HA PRO 17 -7.617 -2.854 -0.005 2 HB2 PRO 17 HB2 PRO 17 -7.459 -4.921 -1.807 3 HB3 PRO 17 HB3 PRO 17 -8.807 -3.783 -1.720 4 HG2 PRO 17 HG2 PRO 17 -6.450 -3.792 -3.562 5 HG3 PRO 17 HG3 PRO 17 -8.152 -3.447 -3.922 6 HD2 PRO 17 HD2 PRO 17 -6.344 -1.481 -3.639 7 HD3 PRO 17 HD3 PRO 17 -8.021 -1.290 -3.086 No H/Q in entry = 7 In of MODEL 1 1 H ALA 18 H ALA 18 -6.672 -4.361 1.293 2 HA ALA 18 HA ALA 18 -3.921 -4.471 1.575 3 HB1 ALA 18 HB1 ALA 18 -5.904 -5.239 3.135 4 HB2 ALA 18 HB2 ALA 18 -4.281 -5.904 3.318 5 HB3 ALA 18 HB3 ALA 18 -5.517 -6.820 2.456 No H/Q in entry = 5 In of MODEL 1 1 H GLY 19 H GLY 19 -2.310 -5.824 0.900 2 HA3 GLY 19 HA2 GLY 19 -1.606 -7.963 -0.023 3 HA2 GLY 19 HA3 GLY 19 -3.066 -7.953 -1.000 No H/Q in entry = 3 In of MODEL 1 1 H THR 20 H THR 20 -2.333 -4.900 -1.300 2 HA THR 20 HA THR 20 -1.071 -5.239 -3.849 3 HB THR 20 HB THR 20 -1.460 -2.600 -2.460 4 HG1 THR 20 HG1 THR 20 -3.455 -3.349 -2.248 5 HG22 THR 20 HG21 THR 20 -1.735 -3.392 -5.348 6 HG21 THR 20 HG22 THR 20 -0.359 -2.548 -4.638 7 HG23 THR 20 HG23 THR 20 -1.943 -1.773 -4.681 No H/Q in entry = 7 In of MODEL 1 1 H THR 21 H THR 21 1.036 -5.470 -4.145 2 HA THR 21 HA THR 21 2.970 -5.119 -2.141 3 HB THR 21 HB THR 21 4.412 -4.997 -4.479 4 HG1 THR 21 HG1 THR 21 2.503 -5.115 -5.717 5 HG21 THR 21 HG21 THR 21 3.732 -7.001 -2.557 6 HG23 THR 21 HG22 THR 21 5.187 -6.837 -3.541 7 HG22 THR 21 HG23 THR 21 3.789 -7.706 -4.173 No H/Q in entry = 7 In of MODEL 1 1 H CYS 22 H CYS 22 4.510 -3.539 -1.781 2 HA CYS 22 HA CYS 22 4.662 -1.178 -3.407 3 HB2 CYS 22 HB2 CYS 22 4.069 0.314 -1.386 4 HB3 CYS 22 HB3 CYS 22 2.749 -0.404 -2.302 No H/Q in entry = 4 In of MODEL 1 1 H TRP 23 H TRP 23 6.417 -3.255 -2.343 2 HA TRP 23 HA TRP 23 8.643 -1.691 -1.687 3 HB2 TRP 23 HB2 TRP 23 7.544 -1.374 0.473 4 HB3 TRP 23 HB3 TRP 23 7.388 -3.116 0.670 5 HD1 TRP 23 HD1 TRP 23 9.004 -3.790 2.533 6 HE1 TRP 23 HE1 TRP 23 11.468 -3.313 3.100 7 HE3 TRP 23 HE3 TRP 23 10.049 -0.408 -1.158 8 HZ2 TRP 23 HZ2 TRP 23 13.576 -1.716 2.114 9 HZ3 TRP 23 HZ3 TRP 23 12.313 0.546 -1.276 10 HH2 TRP 23 HH2 TRP 23 14.039 -0.095 0.328 No H/Q in entry = 10 In of MODEL 1 1 H ARG 24 H ARG 24 8.852 -3.316 -3.538 2 HA ARG 24 HA ARG 24 10.014 -5.804 -2.470 3 HB2 ARG 24 HB2 ARG 24 9.418 -6.780 -4.758 4 HB3 ARG 24 HB3 ARG 24 8.098 -6.530 -3.623 5 HG2 ARG 24 HG2 ARG 24 7.407 -4.543 -4.772 6 HG3 ARG 24 HG3 ARG 24 8.820 -4.612 -5.826 7 HD2 ARG 24 HD2 ARG 24 7.962 -6.892 -6.562 8 HD3 ARG 24 HD3 ARG 24 6.456 -6.466 -5.751 9 HE ARG 24 HE ARG 24 7.162 -4.388 -7.495 10 HH11 ARG 24 HH11 ARG 24 6.075 -7.702 -7.598 11 HH12 ARG 24 HH12 ARG 24 5.281 -7.525 -9.127 12 HH21 ARG 24 HH21 ARG 24 6.118 -4.153 -9.506 13 HH22 ARG 24 HH22 ARG 24 5.306 -5.511 -10.210 No H/Q in entry = 13 In of MODEL 1 1 H THR 25 H THR 25 12.149 -5.645 -2.615 2 HA THR 25 HA THR 25 13.302 -4.563 -5.100 3 HB THR 25 HB THR 25 15.062 -3.513 -3.888 4 HG1 THR 25 HG1 THR 25 15.698 -4.396 -2.114 5 HG22 THR 25 HG21 THR 25 12.817 -2.896 -2.035 6 HG21 THR 25 HG22 THR 25 12.684 -2.471 -3.741 7 HG23 THR 25 HG23 THR 25 14.004 -1.818 -2.770 No H/Q in entry = 7 In of MODEL 1 1 H SER 26 H SER 26 15.949 -5.144 -4.628 2 HA SER 26 HA SER 26 16.148 -7.814 -5.402 3 HB2 SER 26 HB2 SER 26 17.862 -5.769 -5.470 4 HB3 SER 26 HB3 SER 26 18.477 -6.569 -4.023 5 HG SER 26 HG SER 26 18.011 -7.954 -6.446 No H/Q in entry = 5 In of MODEL 1 1 H VAL 27 H VAL 27 16.141 -6.360 -2.233 2 HA VAL 27 HA VAL 27 16.248 -9.051 -1.055 3 HB VAL 27 HB VAL 27 17.540 -6.650 0.235 4 HG11 VAL 27 HG11 VAL 27 17.129 -9.483 0.965 5 HG13 VAL 27 HG12 VAL 27 17.243 -8.050 1.987 6 HG12 VAL 27 HG13 VAL 27 18.708 -8.794 1.344 7 HG21 VAL 27 HG21 VAL 27 18.723 -7.213 -1.840 8 HG23 VAL 27 HG22 VAL 27 18.884 -8.881 -1.289 9 HG22 VAL 27 HG23 VAL 27 19.694 -7.581 -0.414 No H/Q in entry = 9 In of MODEL 1 1 H SER 28 H SER 28 14.000 -7.324 -1.723 2 HA SER 28 HA SER 28 12.749 -7.290 0.905 3 HB2 SER 28 HB2 SER 28 13.744 -4.932 -0.007 4 HB3 SER 28 HB3 SER 28 12.122 -4.887 -0.697 5 HG SER 28 HG SER 28 11.257 -5.022 1.326 No H/Q in entry = 5 In of MODEL 1 1 H SER 29 H SER 29 10.435 -7.275 0.823 2 HA SER 29 HA SER 29 8.928 -7.198 -1.543 3 HB2 SER 29 HB2 SER 29 8.445 -9.564 -1.896 4 HB3 SER 29 HB3 SER 29 10.177 -9.275 -2.062 5 HG SER 29 HG SER 29 9.498 -11.138 -0.740 No H/Q in entry = 5 In of MODEL 1 1 H HIS 30 H HIS 30 7.589 -6.013 -0.165 2 HA HIS 30 HA HIS 30 6.152 -7.607 1.856 3 HB2 HIS 30 HB2 HIS 30 6.759 -4.649 1.787 4 HB3 HIS 30 HB3 HIS 30 5.602 -5.371 2.901 5 HD1 HIS 30 HD1 HIS 30 7.593 -4.111 4.473 6 HD2 HIS 30 HD2 HIS 30 8.404 -7.807 2.757 7 HE1 HIS 30 HE1 HIS 30 9.498 -5.068 5.807 8 HE2 HIS 30 HE2 HIS 30 9.913 -7.342 4.805 No H/Q in entry = 8 In of MODEL 1 1 H TYR 31 H TYR 31 3.933 -6.306 2.317 2 HA TYR 31 HA TYR 31 2.682 -5.557 -0.214 3 HB2 TYR 31 HB2 TYR 31 1.564 -7.723 1.578 4 HB3 TYR 31 HB3 TYR 31 0.819 -7.104 0.108 5 HD1 TYR 31 HD1 TYR 31 1.312 -8.070 -1.965 6 HD2 TYR 31 HD2 TYR 31 3.844 -8.870 1.359 7 HE1 TYR 31 HE1 TYR 31 2.503 -9.766 -3.288 8 HE2 TYR 31 HE2 TYR 31 5.043 -10.568 0.045 9 HH TYR 31 HH TYR 31 3.938 -11.972 -2.590 No H/Q in entry = 9 In of MODEL 1 1 H CYS 32 H CYS 32 0.364 -4.820 0.181 2 HA CYS 32 HA CYS 32 0.403 -2.994 2.433 3 HB2 CYS 32 HB2 CYS 32 -0.908 -3.119 -0.168 4 HB3 CYS 32 HB3 CYS 32 -2.013 -2.631 1.113 No H/Q in entry = 4 In of MODEL 1 1 H THR 33 H THR 33 -1.314 -2.793 3.948 2 HA THR 33 HA THR 33 -2.664 -5.349 4.475 3 HB THR 33 HB THR 33 -1.269 -4.736 6.301 4 HG1 THR 33 HG1 THR 33 -3.870 -3.868 7.010 5 HG22 THR 33 HG21 THR 33 -1.488 -2.609 7.507 6 HG21 THR 33 HG22 THR 33 -2.569 -2.024 6.241 7 HG23 THR 33 HG23 THR 33 -0.888 -2.401 5.861 No H/Q in entry = 7 In of MODEL 1 1 H GLY 34 H GLY 34 -3.492 -2.912 2.741 2 HA3 GLY 34 HA2 GLY 34 -5.427 -1.782 2.244 3 HA2 GLY 34 HA3 GLY 34 -6.234 -3.157 2.980 No H/Q in entry = 3 In of MODEL 1 1 H ARG 35 H ARG 35 -4.079 -1.187 4.863 2 HA ARG 35 HA ARG 35 -6.410 -0.111 6.305 3 HB2 ARG 35 HB2 ARG 35 -4.519 -1.715 7.345 4 HB3 ARG 35 HB3 ARG 35 -3.754 -0.156 7.622 5 HG2 ARG 35 HG2 ARG 35 -5.906 0.563 8.728 6 HG3 ARG 35 HG3 ARG 35 -6.399 -1.130 8.660 7 HD2 ARG 35 HD2 ARG 35 -4.355 -1.731 9.918 8 HD3 ARG 35 HD3 ARG 35 -3.966 -0.017 10.052 9 HE ARG 35 HE ARG 35 -6.551 -0.412 11.043 10 HH11 ARG 35 HH11 ARG 35 -3.257 -1.239 11.846 11 HH12 ARG 35 HH12 ARG 35 -3.558 -1.310 13.549 12 HH21 ARG 35 HH21 ARG 35 -6.948 -0.504 13.283 13 HH22 ARG 35 HH22 ARG 35 -5.654 -0.893 14.366 No H/Q in entry = 13 In of MODEL 1 1 H SER 36 H SER 36 -3.275 0.639 4.925 2 HA SER 36 HA SER 36 -3.996 3.463 4.908 3 HB2 SER 36 HB2 SER 36 -1.355 2.479 6.016 4 HB3 SER 36 HB3 SER 36 -1.817 4.166 5.789 5 HG SER 36 HG SER 36 -2.865 2.278 7.610 No H/Q in entry = 5 In of MODEL 1 1 H CYS 37 H CYS 37 -2.691 4.734 3.430 2 HA CYS 37 HA CYS 37 -2.163 3.332 1.008 3 HB2 CYS 37 HB2 CYS 37 -2.108 6.159 1.914 4 HB3 CYS 37 HB3 CYS 37 -1.137 5.761 0.500 No H/Q in entry = 4 In of MODEL 1 1 H GLU 38 H GLU 38 -0.218 4.399 3.677 2 HA GLU 38 HA GLU 38 2.290 4.222 2.287 3 HB2 GLU 38 HB2 GLU 38 1.858 4.199 5.273 4 HB3 GLU 38 HB3 GLU 38 3.311 4.671 4.404 5 HG2 GLU 38 HG2 GLU 38 2.434 6.701 3.765 6 HG3 GLU 38 HG3 GLU 38 0.767 6.155 3.940 No H/Q in entry = 6 In of MODEL 1 1 H CYS 39 H CYS 39 3.718 2.558 2.222 2 HA CYS 39 HA CYS 39 2.728 -0.073 2.695 3 HB2 CYS 39 HB2 CYS 39 4.570 0.930 1.003 4 HB3 CYS 39 HB3 CYS 39 5.636 0.321 2.264 No H/Q in entry = 4 In of MODEL 1 1 HA PRO 40 HA PRO 40 4.043 -0.487 6.920 2 HB2 PRO 40 HB2 PRO 40 3.921 -3.188 7.131 3 HB3 PRO 40 HB3 PRO 40 2.480 -2.164 7.098 4 HG2 PRO 40 HG2 PRO 40 3.736 -3.740 4.883 5 HG3 PRO 40 HG3 PRO 40 2.022 -3.576 5.307 6 HD2 PRO 40 HD2 PRO 40 3.166 -2.178 3.290 7 HD3 PRO 40 HD3 PRO 40 1.830 -1.530 4.263 No H/Q in entry = 7 In of MODEL 1 1 H SER 41 H SER 41 5.771 -1.393 8.198 2 HA SER 41 HA SER 41 8.174 -1.872 6.593 3 HB2 SER 41 HB2 SER 41 8.276 -0.025 8.208 4 HB3 SER 41 HB3 SER 41 7.892 -1.140 9.518 5 HG SER 41 HG SER 41 10.260 -0.536 8.676 No H/Q in entry = 5 In of MODEL 1 1 H TYR 42 H TYR 42 6.290 -3.989 6.910 2 HA TYR 42 HA TYR 42 8.056 -5.972 8.094 3 HB2 TYR 42 HB2 TYR 42 6.039 -7.032 9.257 4 HB3 TYR 42 HB3 TYR 42 6.724 -5.593 10.005 5 HD1 TYR 42 HD1 TYR 42 4.010 -6.668 7.687 6 HD2 TYR 42 HD2 TYR 42 5.343 -3.793 10.525 7 HE1 TYR 42 HE1 TYR 42 1.799 -5.595 7.629 8 HE2 TYR 42 HE2 TYR 42 3.134 -2.712 10.476 9 HH TYR 42 HH TYR 42 0.592 -3.748 9.792 No H/Q in entry = 9 In of MODEL 1 1 HA PRO 43 HA PRO 43 6.731 -8.313 4.599 2 HB2 PRO 43 HB2 PRO 43 7.130 -10.846 5.488 3 HB3 PRO 43 HB3 PRO 43 8.457 -9.761 5.057 4 HG2 PRO 43 HG2 PRO 43 7.353 -10.424 7.760 5 HG3 PRO 43 HG3 PRO 43 9.044 -10.275 7.248 6 HD2 PRO 43 HD2 PRO 43 7.745 -8.303 8.571 7 HD3 PRO 43 HD3 PRO 43 9.011 -7.973 7.372 No H/Q in entry = 7 In of MODEL 1 1 H GLY 44 H GLY 44 5.157 -9.927 3.876 2 HA3 GLY 44 HA2 GLY 44 2.666 -9.632 5.282 3 HA2 GLY 44 HA3 GLY 44 2.914 -10.484 3.765 No H/Q in entry = 3 In of MODEL 2 1 H1 ALA 1 H1 ALA 1 -11.196 12.761 8.173 2 H2 ALA 1 H3 ALA 1 -11.746 14.368 8.399 3 H3 ALA 1 H2 ALA 1 -12.668 13.271 7.454 4 HA ALA 1 HA ALA 1 -11.575 14.704 6.002 5 HB2 ALA 1 HB1 ALA 1 -9.303 15.246 6.092 6 HB1 ALA 1 HB2 ALA 1 -8.931 13.901 7.171 7 HB3 ALA 1 HB3 ALA 1 -9.827 15.295 7.775 No H/Q in entry = 7 In of MODEL 2 1 H MET 2 H MET 2 -11.082 13.918 4.003 2 HA MET 2 HA MET 2 -9.749 11.391 3.652 3 HB2 MET 2 HB2 MET 2 -12.230 10.919 4.224 4 HB3 MET 2 HB3 MET 2 -12.564 11.526 2.608 5 HG2 MET 2 HG2 MET 2 -12.426 9.250 2.281 6 HG3 MET 2 HG3 MET 2 -10.811 9.802 1.840 7 HE2 MET 2 HE1 MET 2 -10.812 6.623 2.491 8 HE1 MET 2 HE2 MET 2 -12.444 7.118 2.941 9 HE3 MET 2 HE3 MET 2 -11.424 6.278 4.109 No H/Q in entry = 9 In of MODEL 2 1 H ASP 3 H ASP 3 -8.329 12.348 2.267 2 HA ASP 3 HA ASP 3 -9.334 13.909 0.023 3 HB2 ASP 3 HB2 ASP 3 -6.968 14.376 -0.443 4 HB3 ASP 3 HB3 ASP 3 -7.368 14.739 1.233 No H/Q in entry = 4 In of MODEL 2 1 H CYS 4 H CYS 4 -10.292 11.457 -0.289 2 HA CYS 4 HA CYS 4 -10.499 9.783 -1.816 3 HB2 CYS 4 HB2 CYS 4 -8.686 11.685 -3.126 4 HB3 CYS 4 HB3 CYS 4 -8.545 10.035 -3.716 No H/Q in entry = 4 In of MODEL 2 1 H THR 5 H THR 5 -8.183 9.962 0.347 2 HA THR 5 HA THR 5 -6.620 8.549 1.203 3 HB THR 5 HB THR 5 -7.454 6.296 -0.539 4 HG1 THR 5 HG1 THR 5 -9.206 7.535 1.313 5 HG22 THR 5 HG21 THR 5 -7.709 6.216 2.398 6 HG21 THR 5 HG22 THR 5 -6.079 6.350 1.738 7 HG23 THR 5 HG23 THR 5 -7.112 4.998 1.271 No H/Q in entry = 7 In of MODEL 2 1 H THR 6 H THR 6 -4.828 9.582 0.296 2 HA THR 6 HA THR 6 -3.767 8.374 -2.170 3 HB THR 6 HB THR 6 -2.220 10.490 -2.004 4 HG1 THR 6 HG1 THR 6 -3.309 12.229 -1.025 5 HG21 THR 6 HG21 THR 6 -4.693 10.012 -3.302 6 HG23 THR 6 HG22 THR 6 -3.372 11.072 -3.791 7 HG22 THR 6 HG23 THR 6 -4.662 11.689 -2.759 No H/Q in entry = 7 In of MODEL 2 1 H GLY 7 H GLY 7 -1.601 7.721 -2.261 2 HA3 GLY 7 HA2 GLY 7 0.470 7.971 -0.587 3 HA2 GLY 7 HA3 GLY 7 -0.545 6.846 0.302 No H/Q in entry = 3 In of MODEL 2 1 HA PRO 8 HA PRO 8 2.014 4.351 -2.634 2 HB2 PRO 8 HB2 PRO 8 3.406 2.899 -0.881 3 HB3 PRO 8 HB3 PRO 8 3.869 4.563 -1.258 4 HG2 PRO 8 HG2 PRO 8 2.406 3.495 1.118 5 HG3 PRO 8 HG3 PRO 8 3.653 4.751 1.041 6 HD2 PRO 8 HD2 PRO 8 0.920 5.218 1.185 7 HD3 PRO 8 HD3 PRO 8 2.126 6.386 0.611 No H/Q in entry = 7 In of MODEL 2 1 H CYS 9 H CYS 9 -0.711 3.898 -1.931 2 HA CYS 9 HA CYS 9 -0.944 1.151 -2.424 3 HB2 CYS 9 HB2 CYS 9 -0.229 1.080 -0.002 4 HB3 CYS 9 HB3 CYS 9 -1.744 1.880 0.396 No H/Q in entry = 4 In of MODEL 2 1 H CYS 10 H CYS 10 -1.996 3.607 -3.390 2 HA CYS 10 HA CYS 10 -4.869 3.103 -2.997 3 HB2 CYS 10 HB2 CYS 10 -3.957 5.878 -3.621 4 HB3 CYS 10 HB3 CYS 10 -5.393 5.339 -2.759 No H/Q in entry = 4 In of MODEL 2 1 H ARG 11 H ARG 11 -6.193 3.476 -4.834 2 HA ARG 11 HA ARG 11 -4.747 3.166 -7.339 3 HB2 ARG 11 HB2 ARG 11 -7.449 2.500 -6.359 4 HB3 ARG 11 HB3 ARG 11 -7.363 2.993 -8.045 5 HG2 ARG 11 HG2 ARG 11 -6.310 1.112 -8.682 6 HG3 ARG 11 HG3 ARG 11 -5.352 1.019 -7.203 7 HD2 ARG 11 HD2 ARG 11 -6.780 -0.836 -7.103 8 HD3 ARG 11 HD3 ARG 11 -7.522 0.358 -6.039 9 HE ARG 11 HE ARG 11 -8.512 0.418 -8.742 10 HH11 ARG 11 HH11 ARG 11 -8.875 -1.022 -5.583 11 HH12 ARG 11 HH12 ARG 11 -10.532 -1.457 -5.835 12 HH21 ARG 11 HH21 ARG 11 -10.690 -0.154 -9.074 13 HH22 ARG 11 HH22 ARG 11 -11.563 -0.965 -7.816 No H/Q in entry = 13 In of MODEL 2 1 H GLN 12 H GLN 12 -7.901 4.693 -7.165 2 HA GLN 12 HA GLN 12 -6.699 7.154 -8.253 3 HB2 GLN 12 HB2 GLN 12 -8.245 5.551 -9.707 4 HB3 GLN 12 HB3 GLN 12 -9.522 6.442 -8.890 5 HG2 GLN 12 HG2 GLN 12 -8.213 8.537 -9.667 6 HG3 GLN 12 HG3 GLN 12 -7.460 7.427 -10.811 7 HE21 GLN 12 HE21 GLN 12 -8.511 8.944 -12.334 8 HE22 GLN 12 HE22 GLN 12 -10.140 8.616 -12.808 No H/Q in entry = 8 In of MODEL 2 1 H CYS 13 H CYS 13 -8.830 5.747 -5.935 2 HA CYS 13 HA CYS 13 -8.946 8.042 -4.338 3 HB2 CYS 13 HB2 CYS 13 -10.447 8.825 -6.180 4 HB3 CYS 13 HB3 CYS 13 -11.535 7.494 -5.803 No H/Q in entry = 4 In of MODEL 2 1 H LYS 14 H LYS 14 -8.472 5.245 -4.070 2 HA LYS 14 HA LYS 14 -10.043 4.724 -1.753 3 HB2 LYS 14 HB2 LYS 14 -11.369 3.986 -3.973 4 HB3 LYS 14 HB3 LYS 14 -10.411 2.534 -3.719 5 HG2 LYS 14 HG2 LYS 14 -11.317 2.303 -1.476 6 HG3 LYS 14 HG3 LYS 14 -12.246 3.789 -1.687 7 HD2 LYS 14 HD2 LYS 14 -12.544 1.282 -3.341 8 HD3 LYS 14 HD3 LYS 14 -13.624 1.786 -2.039 9 HE2 LYS 14 HE2 LYS 14 -14.081 3.874 -3.310 10 HE3 LYS 14 HE3 LYS 14 -13.117 3.229 -4.637 11 HZ2 LYS 14 HZ1 LYS 14 -15.714 2.920 -4.533 12 HZ1 LYS 14 HZ2 LYS 14 -15.292 1.569 -3.607 13 HZ3 LYS 14 HZ3 LYS 14 -14.708 1.726 -5.186 No H/Q in entry = 13 In of MODEL 2 1 H LEU 15 H LEU 15 -9.205 3.051 -0.492 2 HA LEU 15 HA LEU 15 -6.473 2.554 -0.712 3 HB2 LEU 15 HB2 LEU 15 -8.473 2.078 1.162 4 HB3 LEU 15 HB3 LEU 15 -7.878 0.479 0.761 5 HG LEU 15 HG LEU 15 -5.805 2.508 1.325 6 HD13 LEU 15 HD11 LEU 15 -6.252 2.914 3.489 7 HD12 LEU 15 HD12 LEU 15 -6.952 1.317 3.755 8 HD11 LEU 15 HD13 LEU 15 -7.917 2.590 3.008 9 HD23 LEU 15 HD21 LEU 15 -5.749 0.018 2.802 10 HD22 LEU 15 HD22 LEU 15 -4.578 0.683 1.664 11 HD21 LEU 15 HD23 LEU 15 -5.950 -0.251 1.070 No H/Q in entry = 11 In of MODEL 2 1 H LYS 16 H LYS 16 -5.360 1.262 -2.009 2 HA LYS 16 HA LYS 16 -6.509 -0.435 -3.903 3 HB2 LYS 16 HB2 LYS 16 -3.914 0.459 -3.238 4 HB3 LYS 16 HB3 LYS 16 -3.835 -1.297 -3.280 5 HG2 LYS 16 HG2 LYS 16 -4.123 -1.390 -5.508 6 HG3 LYS 16 HG3 LYS 16 -5.260 -0.041 -5.525 7 HD2 LYS 16 HD2 LYS 16 -3.637 1.488 -5.876 8 HD3 LYS 16 HD3 LYS 16 -2.486 0.657 -4.828 9 HE2 LYS 16 HE2 LYS 16 -2.826 -1.052 -6.997 10 HE3 LYS 16 HE3 LYS 16 -2.774 0.562 -7.707 11 HZ1 LYS 16 HZ1 LYS 16 -0.768 0.000 -5.684 12 HZ3 LYS 16 HZ2 LYS 16 -0.626 0.833 -7.150 13 HZ2 LYS 16 HZ3 LYS 16 -0.606 -0.859 -7.133 No H/Q in entry = 13 In of MODEL 2 1 HA PRO 17 HA PRO 17 -7.417 -4.184 -1.765 2 HB2 PRO 17 HB2 PRO 17 -6.815 -6.037 -3.682 3 HB3 PRO 17 HB3 PRO 17 -8.278 -5.047 -3.704 4 HG2 PRO 17 HG2 PRO 17 -5.708 -4.664 -5.189 5 HG3 PRO 17 HG3 PRO 17 -7.374 -4.470 -5.765 6 HD2 PRO 17 HD2 PRO 17 -5.846 -2.360 -5.078 7 HD3 PRO 17 HD3 PRO 17 -7.599 -2.382 -4.798 No H/Q in entry = 7 In of MODEL 2 1 H ALA 18 H ALA 18 -6.461 -5.813 -0.597 2 HA ALA 18 HA ALA 18 -3.812 -5.587 0.150 3 HB3 ALA 18 HB1 ALA 18 -5.888 -7.679 0.482 4 HB1 ALA 18 HB2 ALA 18 -4.992 -6.767 1.697 5 HB2 ALA 18 HB3 ALA 18 -4.220 -8.112 0.857 No H/Q in entry = 5 In of MODEL 2 1 H GLY 19 H GLY 19 -1.975 -6.973 -0.173 2 HA3 GLY 19 HA2 GLY 19 -0.739 -8.598 -1.366 3 HA2 GLY 19 HA3 GLY 19 -2.018 -8.652 -2.570 No H/Q in entry = 3 In of MODEL 2 1 H THR 20 H THR 20 -1.963 -5.588 -2.516 2 HA THR 20 HA THR 20 -0.218 -5.287 -4.743 3 HB THR 20 HB THR 20 -1.491 -3.079 -3.123 4 HG1 THR 20 HG1 THR 20 -3.124 -4.473 -3.697 5 HG23 THR 20 HG21 THR 20 -1.510 -1.816 -5.146 6 HG22 THR 20 HG22 THR 20 -0.879 -3.184 -6.064 7 HG21 THR 20 HG23 THR 20 0.135 -2.386 -4.860 No H/Q in entry = 7 In of MODEL 2 1 H THR 21 H THR 21 1.919 -5.211 -4.576 2 HA THR 21 HA THR 21 3.234 -4.432 -2.146 3 HB THR 21 HB THR 21 5.041 -4.574 -4.380 4 HG1 THR 21 HG1 THR 21 3.252 -6.761 -4.148 5 HG22 THR 21 HG21 THR 21 5.616 -6.792 -3.163 6 HG21 THR 21 HG22 THR 21 4.540 -6.166 -1.914 7 HG23 THR 21 HG23 THR 21 5.965 -5.245 -2.392 No H/Q in entry = 7 In of MODEL 2 1 H CYS 22 H CYS 22 4.222 -2.549 -1.658 2 HA CYS 22 HA CYS 22 3.935 -0.363 -3.603 3 HB2 CYS 22 HB2 CYS 22 3.993 1.156 -1.699 4 HB3 CYS 22 HB3 CYS 22 2.750 -0.067 -1.457 No H/Q in entry = 4 In of MODEL 2 1 H TRP 23 H TRP 23 6.207 -2.058 -1.557 2 HA TRP 23 HA TRP 23 8.402 -0.767 -2.986 3 HB2 TRP 23 HB2 TRP 23 7.802 0.244 -0.585 4 HB3 TRP 23 HB3 TRP 23 8.793 -1.112 -0.056 5 HD1 TRP 23 HD1 TRP 23 9.058 2.000 -2.344 6 HE1 TRP 23 HE1 TRP 23 11.518 2.753 -2.381 7 HE3 TRP 23 HE3 TRP 23 11.106 -1.780 0.423 8 HZ2 TRP 23 HZ2 TRP 23 13.999 1.863 -1.370 9 HZ3 TRP 23 HZ3 TRP 23 13.530 -1.755 0.842 10 HH2 TRP 23 HH2 TRP 23 14.946 0.030 -0.037 No H/Q in entry = 10 In of MODEL 2 1 H ARG 24 H ARG 24 9.183 -2.527 -3.986 2 HA ARG 24 HA ARG 24 10.196 -4.692 -2.304 3 HB2 ARG 24 HB2 ARG 24 9.324 -6.416 -3.787 4 HB3 ARG 24 HB3 ARG 24 8.007 -5.455 -3.128 5 HG2 ARG 24 HG2 ARG 24 7.783 -4.250 -5.198 6 HG3 ARG 24 HG3 ARG 24 9.202 -5.061 -5.863 7 HD2 ARG 24 HD2 ARG 24 7.696 -7.191 -5.151 8 HD3 ARG 24 HD3 ARG 24 6.436 -6.023 -5.550 9 HE ARG 24 HE ARG 24 8.120 -5.860 -7.660 10 HH11 ARG 24 HH11 ARG 24 6.525 -8.531 -6.079 11 HH12 ARG 24 HH12 ARG 24 6.420 -9.484 -7.521 12 HH21 ARG 24 HH21 ARG 24 7.982 -7.112 -9.558 13 HH22 ARG 24 HH22 ARG 24 7.247 -8.679 -9.496 No H/Q in entry = 13 In of MODEL 2 1 H THR 25 H THR 25 12.130 -5.488 -2.954 2 HA THR 25 HA THR 25 13.115 -4.780 -5.623 3 HB THR 25 HB THR 25 15.366 -4.286 -4.454 4 HG1 THR 25 HG1 THR 25 15.293 -3.769 -2.355 5 HG21 THR 25 HG21 THR 25 13.031 -2.411 -4.314 6 HG23 THR 25 HG22 THR 25 14.321 -2.471 -5.515 7 HG22 THR 25 HG23 THR 25 14.671 -1.934 -3.872 No H/Q in entry = 7 In of MODEL 2 1 H SER 26 H SER 26 12.165 -7.272 -4.708 2 HA SER 26 HA SER 26 12.707 -9.480 -4.726 3 HB2 SER 26 HB2 SER 26 15.455 -8.762 -5.718 4 HB3 SER 26 HB3 SER 26 14.471 -10.171 -6.113 5 HG SER 26 HG SER 26 14.674 -8.170 -7.613 No H/Q in entry = 5 In of MODEL 2 1 H VAL 27 H VAL 27 13.149 -8.001 -2.333 2 HA VAL 27 HA VAL 27 14.862 -9.864 -0.963 3 HB VAL 27 HB VAL 27 16.184 -8.013 0.156 4 HG11 VAL 27 HG11 VAL 27 17.003 -9.612 -1.640 5 HG13 VAL 27 HG12 VAL 27 17.920 -8.120 -1.431 6 HG12 VAL 27 HG13 VAL 27 16.791 -8.279 -2.775 7 HG21 VAL 27 HG21 VAL 27 15.019 -6.482 -2.154 8 HG23 VAL 27 HG22 VAL 27 16.510 -5.993 -1.349 9 HG22 VAL 27 HG23 VAL 27 15.000 -6.064 -0.441 No H/Q in entry = 9 In of MODEL 2 1 H SER 28 H SER 28 13.072 -6.823 -0.747 2 HA SER 28 HA SER 28 11.838 -7.808 1.730 3 HB2 SER 28 HB2 SER 28 13.302 -5.252 1.299 4 HB3 SER 28 HB3 SER 28 11.842 -5.192 2.287 5 HG SER 28 HG SER 28 14.293 -6.153 2.905 No H/Q in entry = 5 In of MODEL 2 1 H SER 29 H SER 29 10.120 -8.406 0.246 2 HA SER 29 HA SER 29 8.717 -6.436 -1.257 3 HB2 SER 29 HB2 SER 29 7.803 -9.168 -0.325 4 HB3 SER 29 HB3 SER 29 7.008 -8.184 -1.552 5 HG SER 29 HG SER 29 9.712 -8.992 -1.758 No H/Q in entry = 5 In of MODEL 2 1 H HIS 30 H HIS 30 7.043 -5.156 -0.713 2 HA HIS 30 HA HIS 30 5.966 -5.418 2.019 3 HB2 HIS 30 HB2 HIS 30 6.833 -3.008 0.469 4 HB3 HIS 30 HB3 HIS 30 5.545 -2.847 1.659 5 HD1 HIS 30 HD1 HIS 30 7.526 -1.221 2.695 6 HD2 HIS 30 HD2 HIS 30 8.051 -5.333 2.979 7 HE1 HIS 30 HE1 HIS 30 9.250 -1.555 4.494 8 HE2 HIS 30 HE2 HIS 30 9.611 -4.047 4.592 No H/Q in entry = 8 In of MODEL 2 1 H TYR 31 H TYR 31 4.299 -6.770 1.097 2 HA TYR 31 HA TYR 31 2.527 -5.827 -0.907 3 HB2 TYR 31 HB2 TYR 31 2.058 -7.938 1.209 4 HB3 TYR 31 HB3 TYR 31 1.096 -7.705 -0.247 5 HD1 TYR 31 HD1 TYR 31 3.596 -9.647 1.160 6 HD2 TYR 31 HD2 TYR 31 2.618 -7.677 -2.482 7 HE1 TYR 31 HE1 TYR 31 5.088 -11.174 -0.060 8 HE2 TYR 31 HE2 TYR 31 4.107 -9.199 -3.712 9 HH TYR 31 HH TYR 31 6.146 -10.620 -3.167 No H/Q in entry = 9 In of MODEL 2 1 H CYS 32 H CYS 32 0.231 -5.349 -0.591 2 HA CYS 32 HA CYS 32 -0.122 -3.526 1.654 3 HB2 CYS 32 HB2 CYS 32 -1.406 -3.881 -1.013 4 HB3 CYS 32 HB3 CYS 32 -2.360 -3.141 0.269 No H/Q in entry = 4 In of MODEL 2 1 H THR 33 H THR 33 -1.758 -3.674 3.159 2 HA THR 33 HA THR 33 -2.941 -6.335 3.435 3 HB THR 33 HB THR 33 -3.210 -5.868 5.735 4 HG1 THR 33 HG1 THR 33 -3.075 -3.804 6.582 5 HG23 THR 33 HG21 THR 33 -1.057 -6.008 6.186 6 HG22 THR 33 HG22 THR 33 -0.869 -4.280 5.889 7 HG21 THR 33 HG23 THR 33 -0.679 -5.428 4.564 No H/Q in entry = 7 In of MODEL 2 1 H GLY 34 H GLY 34 -3.864 -3.762 1.820 2 HA3 GLY 34 HA2 GLY 34 -5.865 -2.789 1.246 3 HA2 GLY 34 HA3 GLY 34 -6.546 -4.360 1.636 No H/Q in entry = 3 In of MODEL 2 1 H ARG 35 H ARG 35 -4.952 -2.483 4.091 2 HA ARG 35 HA ARG 35 -7.579 -1.934 5.304 3 HB2 ARG 35 HB2 ARG 35 -5.009 -2.904 6.444 4 HB3 ARG 35 HB3 ARG 35 -5.981 -1.828 7.439 5 HG2 ARG 35 HG2 ARG 35 -7.883 -3.548 6.686 6 HG3 ARG 35 HG3 ARG 35 -6.480 -4.615 6.608 7 HD2 ARG 35 HD2 ARG 35 -6.086 -4.488 8.861 8 HD3 ARG 35 HD3 ARG 35 -6.813 -2.889 9.007 9 HE ARG 35 HE ARG 35 -8.140 -5.427 9.243 10 HH11 ARG 35 HH11 ARG 35 -8.556 -2.039 8.521 11 HH12 ARG 35 HH12 ARG 35 -10.236 -2.028 8.939 12 HH21 ARG 35 HH21 ARG 35 -10.350 -5.415 9.792 13 HH22 ARG 35 HH22 ARG 35 -11.255 -3.944 9.661 No H/Q in entry = 13 In of MODEL 2 1 H SER 36 H SER 36 -4.358 -0.683 4.673 2 HA SER 36 HA SER 36 -5.393 2.027 5.058 3 HB2 SER 36 HB2 SER 36 -4.315 1.749 7.135 4 HB3 SER 36 HB3 SER 36 -2.978 0.849 6.419 5 HG SER 36 HG SER 36 -3.501 3.617 6.342 No H/Q in entry = 5 In of MODEL 2 1 H CYS 37 H CYS 37 -4.411 3.603 3.787 2 HA CYS 37 HA CYS 37 -3.244 2.659 1.362 3 HB2 CYS 37 HB2 CYS 37 -4.352 5.145 2.367 4 HB3 CYS 37 HB3 CYS 37 -2.889 5.429 1.430 No H/Q in entry = 4 In of MODEL 2 1 H GLU 38 H GLU 38 -1.979 3.709 4.376 2 HA GLU 38 HA GLU 38 0.649 4.311 3.264 3 HB2 GLU 38 HB2 GLU 38 -0.641 4.636 5.942 4 HB3 GLU 38 HB3 GLU 38 1.114 4.572 5.846 5 HG2 GLU 38 HG2 GLU 38 0.547 6.371 3.897 6 HG3 GLU 38 HG3 GLU 38 -0.746 6.690 5.052 No H/Q in entry = 6 In of MODEL 2 1 H CYS 39 H CYS 39 2.028 2.713 2.909 2 HA CYS 39 HA CYS 39 1.691 0.073 3.773 3 HB2 CYS 39 HB2 CYS 39 3.822 1.615 2.418 4 HB3 CYS 39 HB3 CYS 39 4.342 0.141 3.227 No H/Q in entry = 4 In of MODEL 2 1 HA PRO 40 HA PRO 40 3.272 0.079 7.894 2 HB2 PRO 40 HB2 PRO 40 4.172 -2.470 8.095 3 HB3 PRO 40 HB3 PRO 40 2.453 -2.063 8.074 4 HG2 PRO 40 HG2 PRO 40 4.193 -3.049 5.846 5 HG3 PRO 40 HG3 PRO 40 2.545 -3.540 6.279 6 HD2 PRO 40 HD2 PRO 40 3.070 -1.810 4.261 7 HD3 PRO 40 HD3 PRO 40 1.594 -1.716 5.242 No H/Q in entry = 7 In of MODEL 2 1 H SER 41 H SER 41 5.294 -0.625 9.156 2 HA SER 41 HA SER 41 7.665 0.037 7.540 3 HB2 SER 41 HB2 SER 41 7.678 0.332 10.511 4 HB3 SER 41 HB3 SER 41 8.509 1.287 9.284 5 HG SER 41 HG SER 41 5.746 1.355 9.928 No H/Q in entry = 5 In of MODEL 2 1 H TYR 42 H TYR 42 6.567 -2.633 7.879 2 HA TYR 42 HA TYR 42 8.974 -3.913 8.910 3 HB2 TYR 42 HB2 TYR 42 7.541 -5.624 10.108 4 HB3 TYR 42 HB3 TYR 42 7.609 -4.032 10.856 5 HD1 TYR 42 HD1 TYR 42 5.656 -2.581 10.874 6 HD2 TYR 42 HD2 TYR 42 5.496 -6.437 9.084 7 HE1 TYR 42 HE1 TYR 42 3.200 -2.460 10.848 8 HE2 TYR 42 HE2 TYR 42 3.039 -6.327 9.053 9 HH TYR 42 HH TYR 42 1.309 -3.795 9.185 No H/Q in entry = 9 In of MODEL 2 1 HA PRO 43 HA PRO 43 8.443 -6.552 5.422 2 HB2 PRO 43 HB2 PRO 43 9.484 -8.896 6.311 3 HB3 PRO 43 HB3 PRO 43 10.481 -7.486 5.932 4 HG2 PRO 43 HG2 PRO 43 9.512 -8.462 8.592 5 HG3 PRO 43 HG3 PRO 43 11.115 -7.853 8.139 6 HD2 PRO 43 HD2 PRO 43 9.288 -6.326 9.427 7 HD3 PRO 43 HD3 PRO 43 10.454 -5.649 8.274 No H/Q in entry = 7 In of MODEL 2 1 H GLY 44 H GLY 44 7.674 -8.893 4.859 2 HA3 GLY 44 HA2 GLY 44 5.121 -9.279 6.273 3 HA2 GLY 44 HA3 GLY 44 5.445 -9.753 4.612 No H/Q in entry = 3 In of MODEL 3 1 H1 ALA 1 H1 ALA 1 -16.307 10.597 7.842 2 H2 ALA 1 H3 ALA 1 -16.932 12.189 7.729 3 H3 ALA 1 H2 ALA 1 -16.883 11.187 6.337 4 HA ALA 1 HA ALA 1 -15.158 12.742 6.193 5 HB3 ALA 1 HB1 ALA 1 -13.584 13.157 7.876 6 HB2 ALA 1 HB2 ALA 1 -14.026 11.703 8.771 7 HB1 ALA 1 HB3 ALA 1 -15.128 13.079 8.725 No H/Q in entry = 7 In of MODEL 3 1 H MET 2 H MET 2 -14.339 11.675 4.500 2 HA MET 2 HA MET 2 -12.589 9.384 5.054 3 HB2 MET 2 HB2 MET 2 -14.892 9.519 3.163 4 HB3 MET 2 HB3 MET 2 -13.471 8.607 2.675 5 HG2 MET 2 HG2 MET 2 -13.820 6.973 4.198 6 HG3 MET 2 HG3 MET 2 -14.531 8.071 5.379 7 HE1 MET 2 HE1 MET 2 -16.159 6.920 6.210 8 HE3 MET 2 HE2 MET 2 -17.534 6.127 5.442 9 HE2 MET 2 HE3 MET 2 -17.544 7.874 5.681 No H/Q in entry = 9 In of MODEL 3 1 H ASP 3 H ASP 3 -10.645 9.536 4.128 2 HA ASP 3 HA ASP 3 -10.210 11.717 2.213 3 HB2 ASP 3 HB2 ASP 3 -8.886 11.266 4.498 4 HB3 ASP 3 HB3 ASP 3 -7.913 10.266 3.423 No H/Q in entry = 4 In of MODEL 3 1 H CYS 4 H CYS 4 -8.166 11.175 0.765 2 HA CYS 4 HA CYS 4 -8.825 8.664 -0.611 3 HB2 CYS 4 HB2 CYS 4 -7.859 11.332 -1.529 4 HB3 CYS 4 HB3 CYS 4 -7.372 9.914 -2.452 No H/Q in entry = 4 In of MODEL 3 1 H THR 5 H THR 5 -6.199 10.528 0.771 2 HA THR 5 HA THR 5 -4.059 9.991 1.326 3 HB THR 5 HB THR 5 -4.556 7.079 0.936 4 HG1 THR 5 HG1 THR 5 -5.920 8.720 2.786 5 HG21 THR 5 HG21 THR 5 -2.484 7.825 1.989 6 HG23 THR 5 HG22 THR 5 -3.482 6.882 3.095 7 HG22 THR 5 HG23 THR 5 -3.419 8.638 3.244 No H/Q in entry = 7 In of MODEL 3 1 H THR 6 H THR 6 -3.480 10.937 -0.762 2 HA THR 6 HA THR 6 -3.112 9.412 -3.095 3 HB THR 6 HB THR 6 -1.285 11.341 -3.446 4 HG1 THR 6 HG1 THR 6 -1.380 12.129 -1.348 5 HG23 THR 6 HG21 THR 6 -2.800 12.233 -4.791 6 HG22 THR 6 HG22 THR 6 -3.879 12.612 -3.448 7 HG21 THR 6 HG23 THR 6 -3.922 11.012 -4.189 No H/Q in entry = 7 In of MODEL 3 1 H GLY 7 H GLY 7 -1.771 7.773 -3.418 2 HA3 GLY 7 HA2 GLY 7 1.001 7.901 -2.922 3 HA2 GLY 7 HA3 GLY 7 0.237 6.968 -1.644 No H/Q in entry = 3 In of MODEL 3 1 HA PRO 8 HA PRO 8 1.187 4.240 -5.370 2 HB2 PRO 8 HB2 PRO 8 2.782 2.468 -4.067 3 HB3 PRO 8 HB3 PRO 8 3.402 3.930 -4.842 4 HG2 PRO 8 HG2 PRO 8 2.779 3.433 -1.956 5 HG3 PRO 8 HG3 PRO 8 4.175 4.259 -2.673 6 HD2 PRO 8 HD2 PRO 8 2.082 5.603 -1.609 7 HD3 PRO 8 HD3 PRO 8 3.010 6.224 -2.989 No H/Q in entry = 7 In of MODEL 3 1 H CYS 9 H CYS 9 0.510 3.490 -1.982 2 HA CYS 9 HA CYS 9 -0.577 0.918 -2.421 3 HB2 CYS 9 HB2 CYS 9 0.214 1.826 -0.216 4 HB3 CYS 9 HB3 CYS 9 -1.247 2.806 -0.162 No H/Q in entry = 4 In of MODEL 3 1 H CYS 10 H CYS 10 -1.796 4.018 -3.111 2 HA CYS 10 HA CYS 10 -4.550 2.987 -3.236 3 HB2 CYS 10 HB2 CYS 10 -3.570 5.849 -3.157 4 HB3 CYS 10 HB3 CYS 10 -5.256 5.357 -3.275 No H/Q in entry = 4 In of MODEL 3 1 H ARG 11 H ARG 11 -5.748 3.221 -5.126 2 HA ARG 11 HA ARG 11 -4.244 3.141 -7.541 3 HB2 ARG 11 HB2 ARG 11 -7.032 2.717 -6.734 4 HB3 ARG 11 HB3 ARG 11 -6.856 3.391 -8.348 5 HG2 ARG 11 HG2 ARG 11 -5.064 1.457 -8.564 6 HG3 ARG 11 HG3 ARG 11 -6.062 0.734 -7.301 7 HD2 ARG 11 HD2 ARG 11 -8.007 1.481 -8.943 8 HD3 ARG 11 HD3 ARG 11 -6.715 1.341 -10.134 9 HE ARG 11 HE ARG 11 -6.723 -0.968 -8.549 10 HH11 ARG 11 HH11 ARG 11 -8.705 0.618 -10.944 11 HH12 ARG 11 HH12 ARG 11 -9.395 -0.858 -11.532 12 HH21 ARG 11 HH21 ARG 11 -7.630 -2.910 -9.320 13 HH22 ARG 11 HH22 ARG 11 -8.785 -2.861 -10.609 No H/Q in entry = 13 In of MODEL 3 1 H GLN 12 H GLN 12 -7.173 5.087 -7.349 2 HA GLN 12 HA GLN 12 -5.618 7.382 -8.348 3 HB2 GLN 12 HB2 GLN 12 -7.260 6.224 -9.941 4 HB3 GLN 12 HB3 GLN 12 -8.532 6.908 -8.938 5 HG2 GLN 12 HG2 GLN 12 -7.035 9.106 -9.410 6 HG3 GLN 12 HG3 GLN 12 -6.766 8.196 -10.896 7 HE21 GLN 12 HE21 GLN 12 -8.040 10.586 -11.004 8 HE22 GLN 12 HE22 GLN 12 -9.712 10.357 -11.373 No H/Q in entry = 8 In of MODEL 3 1 H CYS 13 H CYS 13 -7.896 6.238 -6.021 2 HA CYS 13 HA CYS 13 -7.599 8.426 -4.318 3 HB2 CYS 13 HB2 CYS 13 -9.279 9.088 -6.417 4 HB3 CYS 13 HB3 CYS 13 -10.397 8.642 -5.132 No H/Q in entry = 4 In of MODEL 3 1 H LYS 14 H LYS 14 -7.669 5.586 -4.183 2 HA LYS 14 HA LYS 14 -9.372 5.272 -1.910 3 HB2 LYS 14 HB2 LYS 14 -10.800 4.871 -4.079 4 HB3 LYS 14 HB3 LYS 14 -9.979 3.316 -4.093 5 HG2 LYS 14 HG2 LYS 14 -11.205 4.147 -1.536 6 HG3 LYS 14 HG3 LYS 14 -12.302 3.728 -2.853 7 HD2 LYS 14 HD2 LYS 14 -10.670 1.654 -3.064 8 HD3 LYS 14 HD3 LYS 14 -10.374 2.023 -1.364 9 HE2 LYS 14 HE2 LYS 14 -12.138 0.415 -1.472 10 HE3 LYS 14 HE3 LYS 14 -12.839 1.962 -0.996 11 HZ3 LYS 14 HZ1 LYS 14 -13.771 2.263 -3.101 12 HZ2 LYS 14 HZ2 LYS 14 -14.050 0.630 -2.762 13 HZ1 LYS 14 HZ3 LYS 14 -12.804 1.073 -3.817 No H/Q in entry = 13 In of MODEL 3 1 H LEU 15 H LEU 15 -8.789 3.528 -0.638 2 HA LEU 15 HA LEU 15 -6.177 2.575 -0.861 3 HB2 LEU 15 HB2 LEU 15 -8.419 2.230 0.923 4 HB3 LEU 15 HB3 LEU 15 -7.584 0.705 0.692 5 HG LEU 15 HG LEU 15 -5.961 3.124 1.330 6 HD12 LEU 15 HD11 LEU 15 -7.403 1.516 3.429 7 HD11 LEU 15 HD12 LEU 15 -7.889 3.129 2.906 8 HD13 LEU 15 HD13 LEU 15 -6.324 2.888 3.682 9 HD22 LEU 15 HD21 LEU 15 -4.496 1.424 1.135 10 HD21 LEU 15 HD22 LEU 15 -5.721 0.192 1.438 11 HD23 LEU 15 HD23 LEU 15 -4.998 1.068 2.787 No H/Q in entry = 11 In of MODEL 3 1 H LYS 16 H LYS 16 -5.348 1.184 -2.263 2 HA LYS 16 HA LYS 16 -6.819 -0.367 -4.052 3 HB2 LYS 16 HB2 LYS 16 -3.965 -0.659 -3.105 4 HB3 LYS 16 HB3 LYS 16 -4.647 -1.578 -4.439 5 HG2 LYS 16 HG2 LYS 16 -4.819 0.284 -5.807 6 HG3 LYS 16 HG3 LYS 16 -4.751 1.410 -4.449 7 HD2 LYS 16 HD2 LYS 16 -2.612 1.667 -5.134 8 HD3 LYS 16 HD3 LYS 16 -2.359 0.206 -4.178 9 HE2 LYS 16 HE2 LYS 16 -1.320 -0.260 -6.217 10 HE3 LYS 16 HE3 LYS 16 -2.881 -1.071 -6.333 11 HZ3 LYS 16 HZ1 LYS 16 -2.952 -0.001 -8.294 12 HZ2 LYS 16 HZ2 LYS 16 -1.857 1.199 -7.823 13 HZ1 LYS 16 HZ3 LYS 16 -3.480 1.308 -7.360 No H/Q in entry = 13 In of MODEL 3 1 HA PRO 17 HA PRO 17 -8.181 -4.052 -2.077 2 HB2 PRO 17 HB2 PRO 17 -6.581 -5.582 -4.075 3 HB3 PRO 17 HB3 PRO 17 -8.288 -5.734 -3.647 4 HG2 PRO 17 HG2 PRO 17 -7.563 -4.542 -5.912 5 HG3 PRO 17 HG3 PRO 17 -8.913 -3.917 -4.947 6 HD2 PRO 17 HD2 PRO 17 -6.133 -2.870 -5.222 7 HD3 PRO 17 HD3 PRO 17 -7.659 -1.986 -5.024 No H/Q in entry = 7 In of MODEL 3 1 H ALA 18 H ALA 18 -7.524 -5.447 -0.499 2 HA ALA 18 HA ALA 18 -5.018 -5.141 0.683 3 HB3 ALA 18 HB1 ALA 18 -7.212 -7.148 1.009 4 HB1 ALA 18 HB2 ALA 18 -6.668 -5.894 2.123 5 HB2 ALA 18 HB3 ALA 18 -5.690 -7.341 1.878 No H/Q in entry = 5 In of MODEL 3 1 H GLY 19 H GLY 19 -3.129 -5.694 -0.184 2 HA3 GLY 19 HA2 GLY 19 -1.815 -7.868 -0.456 3 HA2 GLY 19 HA3 GLY 19 -2.974 -8.198 -1.734 No H/Q in entry = 3 In of MODEL 3 1 H THR 20 H THR 20 -2.680 -5.014 -2.004 2 HA THR 20 HA THR 20 -0.998 -5.158 -4.290 3 HB THR 20 HB THR 20 -1.968 -2.700 -2.818 4 HG1 THR 20 HG1 THR 20 -3.832 -3.424 -3.453 5 HG22 THR 20 HG21 THR 20 -1.742 -2.592 -5.717 6 HG21 THR 20 HG22 THR 20 -0.196 -2.783 -4.892 7 HG23 THR 20 HG23 THR 20 -1.248 -1.426 -4.491 No H/Q in entry = 7 In of MODEL 3 1 H THR 21 H THR 21 1.129 -5.415 -4.162 2 HA THR 21 HA THR 21 2.643 -4.617 -1.865 3 HB THR 21 HB THR 21 4.363 -5.184 -4.068 4 HG1 THR 21 HG1 THR 21 2.262 -7.064 -3.793 5 HG23 THR 21 HG21 THR 21 5.169 -5.967 -2.087 6 HG22 THR 21 HG22 THR 21 4.490 -7.448 -2.763 7 HG21 THR 21 HG23 THR 21 3.593 -6.543 -1.544 No H/Q in entry = 7 In of MODEL 3 1 H CYS 22 H CYS 22 4.149 -2.979 -1.678 2 HA CYS 22 HA CYS 22 3.834 -0.795 -3.607 3 HB2 CYS 22 HB2 CYS 22 4.569 -0.928 -0.709 4 HB3 CYS 22 HB3 CYS 22 5.110 0.447 -1.667 No H/Q in entry = 4 In of MODEL 3 1 H TRP 23 H TRP 23 6.526 -1.682 -1.459 2 HA TRP 23 HA TRP 23 8.342 -1.343 -3.751 3 HB2 TRP 23 HB2 TRP 23 8.643 0.226 -1.830 4 HB3 TRP 23 HB3 TRP 23 9.011 -1.159 -0.806 5 HD1 TRP 23 HD1 TRP 23 10.369 -0.525 -4.375 6 HE1 TRP 23 HE1 TRP 23 12.938 -0.437 -4.244 7 HE3 TRP 23 HE3 TRP 23 10.939 -0.896 0.693 8 HZ2 TRP 23 HZ2 TRP 23 14.941 -0.515 -2.257 9 HZ3 TRP 23 HZ3 TRP 23 13.215 -0.882 1.628 10 HH2 TRP 23 HH2 TRP 23 15.173 -0.696 0.182 No H/Q in entry = 10 In of MODEL 3 1 H ARG 24 H ARG 24 7.901 -3.550 -4.399 2 HA ARG 24 HA ARG 24 8.612 -5.724 -2.672 3 HB2 ARG 24 HB2 ARG 24 8.282 -7.126 -4.665 4 HB3 ARG 24 HB3 ARG 24 6.933 -6.027 -4.412 5 HG2 ARG 24 HG2 ARG 24 8.417 -4.531 -6.067 6 HG3 ARG 24 HG3 ARG 24 8.905 -6.141 -6.600 7 HD2 ARG 24 HD2 ARG 24 6.237 -6.479 -6.441 8 HD3 ARG 24 HD3 ARG 24 6.307 -4.763 -6.840 9 HE ARG 24 HE ARG 24 7.967 -6.382 -8.527 10 HH11 ARG 24 HH11 ARG 24 4.724 -5.192 -8.030 11 HH12 ARG 24 HH12 ARG 24 4.279 -5.343 -9.697 12 HH21 ARG 24 HH21 ARG 24 7.384 -6.581 -10.719 13 HH22 ARG 24 HH22 ARG 24 5.789 -6.132 -11.224 No H/Q in entry = 13 In of MODEL 3 1 H THR 25 H THR 25 10.561 -6.562 -2.326 2 HA THR 25 HA THR 25 12.639 -6.355 -4.350 3 HB THR 25 HB THR 25 13.528 -5.586 -1.627 4 HG1 THR 25 HG1 THR 25 12.721 -3.598 -1.697 5 HG21 THR 25 HG21 THR 25 14.386 -5.172 -4.399 6 HG23 THR 25 HG22 THR 25 15.335 -5.340 -2.922 7 HG22 THR 25 HG23 THR 25 14.600 -3.788 -3.327 No H/Q in entry = 7 In of MODEL 3 1 H SER 26 H SER 26 14.777 -7.334 -3.168 2 HA SER 26 HA SER 26 13.971 -10.026 -2.461 3 HB2 SER 26 HB2 SER 26 16.743 -8.864 -2.829 4 HB3 SER 26 HB3 SER 26 16.347 -10.577 -2.687 5 HG SER 26 HG SER 26 16.244 -10.431 -4.791 No H/Q in entry = 5 In of MODEL 3 1 H VAL 27 H VAL 27 15.394 -7.223 -0.937 2 HA VAL 27 HA VAL 27 15.940 -8.707 1.516 3 HB VAL 27 HB VAL 27 16.365 -5.762 1.009 4 HG13 VAL 27 HG11 VAL 27 16.580 -5.922 3.264 5 HG12 VAL 27 HG12 VAL 27 18.212 -6.419 2.813 6 HG11 VAL 27 HG13 VAL 27 16.999 -7.635 3.215 7 HG21 VAL 27 HG21 VAL 27 17.933 -8.121 0.182 8 HG23 VAL 27 HG22 VAL 27 18.845 -6.796 0.905 9 HG22 VAL 27 HG23 VAL 27 17.851 -6.507 -0.523 No H/Q in entry = 9 In of MODEL 3 1 H SER 28 H SER 28 13.725 -6.327 0.219 2 HA SER 28 HA SER 28 12.060 -6.645 2.605 3 HB2 SER 28 HB2 SER 28 13.396 -4.534 2.836 4 HB3 SER 28 HB3 SER 28 12.616 -3.938 1.371 5 HG SER 28 HG SER 28 11.721 -3.719 3.801 No H/Q in entry = 5 In of MODEL 3 1 H SER 29 H SER 29 9.816 -5.972 2.256 2 HA SER 29 HA SER 29 8.835 -5.338 -0.326 3 HB2 SER 29 HB2 SER 29 8.884 -8.226 0.492 4 HB3 SER 29 HB3 SER 29 7.573 -7.618 -0.519 5 HG SER 29 HG SER 29 9.049 -8.182 -1.980 No H/Q in entry = 5 In of MODEL 3 1 H HIS 30 H HIS 30 7.371 -3.949 0.464 2 HA HIS 30 HA HIS 30 5.800 -4.568 2.804 3 HB2 HIS 30 HB2 HIS 30 5.428 -2.227 0.935 4 HB3 HIS 30 HB3 HIS 30 4.935 -2.350 2.621 5 HD1 HIS 30 HD1 HIS 30 6.518 0.040 2.149 6 HD2 HIS 30 HD2 HIS 30 8.360 -3.628 2.796 7 HE1 HIS 30 HE1 HIS 30 8.850 0.585 2.917 8 HE2 HIS 30 HE2 HIS 30 9.972 -1.651 3.219 No H/Q in entry = 8 In of MODEL 3 1 H TYR 31 H TYR 31 3.336 -3.785 2.485 2 HA TYR 31 HA TYR 31 2.128 -4.718 0.047 3 HB2 TYR 31 HB2 TYR 31 2.255 -6.441 2.463 4 HB3 TYR 31 HB3 TYR 31 0.712 -6.372 1.618 5 HD1 TYR 31 HD1 TYR 31 4.124 -7.600 1.536 6 HD2 TYR 31 HD2 TYR 31 0.564 -7.119 -0.743 7 HE1 TYR 31 HE1 TYR 31 4.953 -9.243 -0.095 8 HE2 TYR 31 HE2 TYR 31 1.382 -8.761 -2.380 9 HH TYR 31 HH TYR 31 4.003 -9.563 -3.030 No H/Q in entry = 9 In of MODEL 3 1 H CYS 32 H CYS 32 -0.253 -4.536 0.113 2 HA CYS 32 HA CYS 32 -1.037 -2.347 1.900 3 HB2 CYS 32 HB2 CYS 32 -2.063 -3.264 -0.782 4 HB3 CYS 32 HB3 CYS 32 -2.955 -2.124 0.219 No H/Q in entry = 4 In of MODEL 3 1 H THR 33 H THR 33 -2.364 -2.750 3.532 2 HA THR 33 HA THR 33 -3.778 -5.305 3.615 3 HB THR 33 HB THR 33 -3.973 -4.992 5.957 4 HG1 THR 33 HG1 THR 33 -3.103 -2.317 5.622 5 HG23 THR 33 HG21 THR 33 -1.831 -5.149 6.567 6 HG22 THR 33 HG22 THR 33 -1.403 -3.600 5.841 7 HG21 THR 33 HG23 THR 33 -1.511 -5.045 4.836 No H/Q in entry = 7 In of MODEL 3 1 H GLY 34 H GLY 34 -4.600 -2.861 2.009 2 HA3 GLY 34 HA2 GLY 34 -6.521 -1.701 1.505 3 HA2 GLY 34 HA3 GLY 34 -7.335 -3.139 2.098 No H/Q in entry = 3 In of MODEL 3 1 H ARG 35 H ARG 35 -5.333 -1.241 4.219 2 HA ARG 35 HA ARG 35 -7.764 -0.204 5.521 3 HB2 ARG 35 HB2 ARG 35 -5.341 -1.524 6.659 4 HB3 ARG 35 HB3 ARG 35 -6.141 -0.279 7.609 5 HG2 ARG 35 HG2 ARG 35 -8.288 -1.680 7.072 6 HG3 ARG 35 HG3 ARG 35 -7.117 -2.973 6.805 7 HD2 ARG 35 HD2 ARG 35 -6.569 -3.112 8.996 8 HD3 ARG 35 HD3 ARG 35 -6.755 -1.379 9.261 9 HE ARG 35 HE ARG 35 -9.259 -2.669 8.813 10 HH11 ARG 35 HH11 ARG 35 -6.816 -2.060 11.229 11 HH12 ARG 35 HH12 ARG 35 -7.914 -2.217 12.559 12 HH21 ARG 35 HH21 ARG 35 -10.705 -2.875 10.561 13 HH22 ARG 35 HH22 ARG 35 -10.122 -2.679 12.180 No H/Q in entry = 13 In of MODEL 3 1 H SER 36 H SER 36 -4.340 0.345 4.879 2 HA SER 36 HA SER 36 -4.842 3.227 4.967 3 HB2 SER 36 HB2 SER 36 -2.921 1.707 6.668 4 HB3 SER 36 HB3 SER 36 -2.409 3.278 6.051 5 HG SER 36 HG SER 36 -4.073 4.244 7.118 No H/Q in entry = 5 In of MODEL 3 1 H CYS 37 H CYS 37 -3.567 4.447 3.581 2 HA CYS 37 HA CYS 37 -2.509 3.054 1.330 3 HB2 CYS 37 HB2 CYS 37 -3.581 5.492 1.613 4 HB3 CYS 37 HB3 CYS 37 -1.880 5.934 1.715 No H/Q in entry = 4 In of MODEL 3 1 H GLU 38 H GLU 38 -1.173 4.176 4.286 2 HA GLU 38 HA GLU 38 1.525 4.468 3.383 3 HB2 GLU 38 HB2 GLU 38 0.301 5.364 5.554 4 HB3 GLU 38 HB3 GLU 38 0.886 3.851 6.232 5 HG2 GLU 38 HG2 GLU 38 2.486 5.512 6.745 6 HG3 GLU 38 HG3 GLU 38 3.180 4.500 5.478 No H/Q in entry = 6 In of MODEL 3 1 H CYS 39 H CYS 39 2.087 2.592 2.288 2 HA CYS 39 HA CYS 39 1.677 -0.027 3.115 3 HB2 CYS 39 HB2 CYS 39 3.554 1.334 1.268 4 HB3 CYS 39 HB3 CYS 39 4.008 -0.284 1.790 No H/Q in entry = 4 In of MODEL 3 1 HA PRO 40 HA PRO 40 4.129 0.091 6.922 2 HB2 PRO 40 HB2 PRO 40 3.585 -2.829 6.669 3 HB3 PRO 40 HB3 PRO 40 3.393 -1.765 8.067 4 HG2 PRO 40 HG2 PRO 40 1.271 -2.578 6.683 5 HG3 PRO 40 HG3 PRO 40 1.366 -0.923 7.314 6 HD2 PRO 40 HD2 PRO 40 1.741 -1.915 4.525 7 HD3 PRO 40 HD3 PRO 40 1.010 -0.402 5.097 No H/Q in entry = 7 In of MODEL 3 1 H SER 41 H SER 41 6.047 -1.180 7.697 2 HA SER 41 HA SER 41 7.709 -1.999 5.405 3 HB2 SER 41 HB2 SER 41 8.415 0.117 6.543 4 HB3 SER 41 HB3 SER 41 8.670 -0.813 8.020 5 HG SER 41 HG SER 41 10.546 -1.314 7.251 No H/Q in entry = 5 In of MODEL 3 1 H TYR 42 H TYR 42 6.615 -4.124 5.889 2 HA TYR 42 HA TYR 42 8.118 -5.560 7.979 3 HB2 TYR 42 HB2 TYR 42 5.285 -6.004 7.024 4 HB3 TYR 42 HB3 TYR 42 6.159 -7.143 8.043 5 HD1 TYR 42 HD1 TYR 42 7.503 -5.483 9.984 6 HD2 TYR 42 HD2 TYR 42 3.623 -5.025 8.299 7 HE1 TYR 42 HE1 TYR 42 6.786 -4.246 11.985 8 HE2 TYR 42 HE2 TYR 42 2.896 -3.786 10.295 9 HH TYR 42 HH TYR 42 4.141 -3.869 13.067 No H/Q in entry = 9 In of MODEL 3 1 HA PRO 43 HA PRO 43 9.632 -7.218 3.939 2 HB2 PRO 43 HB2 PRO 43 11.552 -8.345 5.922 3 HB3 PRO 43 HB3 PRO 43 11.865 -7.596 4.352 4 HG2 PRO 43 HG2 PRO 43 12.335 -6.262 6.606 5 HG3 PRO 43 HG3 PRO 43 11.653 -5.442 5.189 6 HD2 PRO 43 HD2 PRO 43 10.309 -6.312 7.707 7 HD3 PRO 43 HD3 PRO 43 10.009 -4.880 6.702 No H/Q in entry = 7 In of MODEL 3 1 H GLY 44 H GLY 44 8.451 -8.891 3.244 2 HA3 GLY 44 HA2 GLY 44 8.630 -11.420 4.712 3 HA2 GLY 44 HA3 GLY 44 7.028 -10.778 4.383 No H/Q in entry = 3 In of MODEL 4 1 H1 ALA 1 H3 ALA 1 -16.320 10.056 5.827 2 H2 ALA 1 H2 ALA 1 -16.131 8.351 5.781 3 H3 ALA 1 H1 ALA 1 -15.422 9.262 7.052 4 HA ALA 1 HA ALA 1 -13.849 10.185 5.699 5 HB1 ALA 1 HB1 ALA 1 -14.268 7.317 4.870 6 HB2 ALA 1 HB2 ALA 1 -13.344 7.894 6.257 7 HB3 ALA 1 HB3 ALA 1 -12.783 8.235 4.620 No H/Q in entry = 7 In of MODEL 4 1 H MET 2 H MET 2 -13.462 11.329 3.913 2 HA MET 2 HA MET 2 -14.797 10.585 1.413 3 HB2 MET 2 HB2 MET 2 -15.125 13.121 2.935 4 HB3 MET 2 HB3 MET 2 -15.025 13.233 1.183 5 HG2 MET 2 HG2 MET 2 -17.045 12.292 0.868 6 HG3 MET 2 HG3 MET 2 -16.870 11.197 2.238 7 HE2 MET 2 HE1 MET 2 -19.103 11.632 4.001 8 HE1 MET 2 HE2 MET 2 -19.347 11.594 2.255 9 HE3 MET 2 HE3 MET 2 -20.117 12.849 3.225 No H/Q in entry = 9 In of MODEL 4 1 H ASP 3 H ASP 3 -12.058 10.326 2.346 2 HA ASP 3 HA ASP 3 -10.657 12.275 0.655 3 HB2 ASP 3 HB2 ASP 3 -10.014 11.746 3.133 4 HB3 ASP 3 HB3 ASP 3 -9.260 10.313 2.443 No H/Q in entry = 4 In of MODEL 4 1 H CYS 4 H CYS 4 -8.777 11.409 -0.596 2 HA CYS 4 HA CYS 4 -9.576 8.911 -1.908 3 HB2 CYS 4 HB2 CYS 4 -9.063 9.884 -3.865 4 HB3 CYS 4 HB3 CYS 4 -8.984 11.392 -2.969 No H/Q in entry = 4 In of MODEL 4 1 H THR 5 H THR 5 -7.026 10.393 -0.087 2 HA THR 5 HA THR 5 -5.135 9.549 0.855 3 HB THR 5 HB THR 5 -5.602 6.767 -0.036 4 HG1 THR 5 HG1 THR 5 -7.382 6.519 1.320 5 HG22 THR 5 HG21 THR 5 -5.507 7.641 2.801 6 HG21 THR 5 HG22 THR 5 -4.032 7.695 1.837 7 HG23 THR 5 HG23 THR 5 -4.892 6.170 2.047 No H/Q in entry = 7 In of MODEL 4 1 H THR 6 H THR 6 -3.431 10.276 -0.254 2 HA THR 6 HA THR 6 -2.745 8.976 -2.800 3 HB THR 6 HB THR 6 -1.097 11.088 -2.765 4 HG1 THR 6 HG1 THR 6 -1.893 12.756 -1.656 5 HG22 THR 6 HG21 THR 6 -3.935 11.704 -3.419 6 HG21 THR 6 HG22 THR 6 -3.063 10.487 -4.352 7 HG23 THR 6 HG23 THR 6 -2.458 12.142 -4.277 No H/Q in entry = 7 In of MODEL 4 1 H GLY 7 H GLY 7 -0.657 8.206 -3.177 2 HA3 GLY 7 HA2 GLY 7 1.660 8.417 -1.879 3 HA2 GLY 7 HA3 GLY 7 0.756 7.414 -0.756 No H/Q in entry = 3 In of MODEL 4 1 HA PRO 8 HA PRO 8 2.784 4.509 -3.685 2 HB2 PRO 8 HB2 PRO 8 3.611 2.724 -1.851 3 HB3 PRO 8 HB3 PRO 8 4.504 4.215 -2.174 4 HG2 PRO 8 HG2 PRO 8 2.616 3.583 0.058 5 HG3 PRO 8 HG3 PRO 8 4.161 4.450 0.109 6 HD2 PRO 8 HD2 PRO 8 1.715 5.687 0.084 7 HD3 PRO 8 HD3 PRO 8 3.207 6.433 -0.522 No H/Q in entry = 7 In of MODEL 4 1 H CYS 9 H CYS 9 0.853 3.558 -0.837 2 HA CYS 9 HA CYS 9 -0.277 1.334 -2.355 3 HB2 CYS 9 HB2 CYS 9 0.556 1.341 0.162 4 HB3 CYS 9 HB3 CYS 9 -1.082 1.910 0.460 No H/Q in entry = 4 In of MODEL 4 1 H CYS 10 H CYS 10 -1.166 3.458 -3.569 2 HA CYS 10 HA CYS 10 -3.966 3.653 -2.721 3 HB2 CYS 10 HB2 CYS 10 -2.602 6.075 -3.847 4 HB3 CYS 10 HB3 CYS 10 -4.077 5.976 -2.893 No H/Q in entry = 4 In of MODEL 4 1 H ARG 11 H ARG 11 -5.033 2.679 -4.320 2 HA ARG 11 HA ARG 11 -4.072 2.597 -7.011 3 HB2 ARG 11 HB2 ARG 11 -5.506 0.842 -5.831 4 HB3 ARG 11 HB3 ARG 11 -6.868 1.919 -6.110 5 HG2 ARG 11 HG2 ARG 11 -6.475 1.793 -8.519 6 HG3 ARG 11 HG3 ARG 11 -5.111 0.709 -8.236 7 HD2 ARG 11 HD2 ARG 11 -6.771 -0.795 -7.022 8 HD3 ARG 11 HD3 ARG 11 -8.033 0.206 -7.740 9 HE ARG 11 HE ARG 11 -6.495 -1.810 -9.044 10 HH11 ARG 11 HH11 ARG 11 -8.122 1.235 -9.555 11 HH12 ARG 11 HH12 ARG 11 -8.391 0.951 -11.242 12 HH21 ARG 11 HH21 ARG 11 -6.848 -2.185 -11.262 13 HH22 ARG 11 HH22 ARG 11 -7.668 -0.991 -12.211 No H/Q in entry = 13 In of MODEL 4 1 H GLN 12 H GLN 12 -3.958 4.572 -7.966 2 HA GLN 12 HA GLN 12 -4.701 6.376 -9.144 3 HB2 GLN 12 HB2 GLN 12 -7.530 5.617 -8.449 4 HB3 GLN 12 HB3 GLN 12 -6.962 6.534 -9.837 5 HG2 GLN 12 HG2 GLN 12 -5.674 4.298 -10.359 6 HG3 GLN 12 HG3 GLN 12 -6.952 3.604 -9.363 7 HE21 GLN 12 HE21 GLN 12 -6.749 6.120 -11.864 8 HE22 GLN 12 HE22 GLN 12 -8.055 5.513 -12.820 No H/Q in entry = 8 In of MODEL 4 1 H CYS 13 H CYS 13 -7.081 6.000 -6.538 2 HA CYS 13 HA CYS 13 -5.999 8.125 -4.986 3 HB2 CYS 13 HB2 CYS 13 -7.689 8.927 -7.082 4 HB3 CYS 13 HB3 CYS 13 -8.673 9.025 -5.626 No H/Q in entry = 4 In of MODEL 4 1 H LYS 14 H LYS 14 -6.620 5.491 -4.433 2 HA LYS 14 HA LYS 14 -8.443 5.834 -2.221 3 HB2 LYS 14 HB2 LYS 14 -9.655 5.022 -4.469 4 HB3 LYS 14 HB3 LYS 14 -9.085 3.462 -3.892 5 HG2 LYS 14 HG2 LYS 14 -10.433 3.501 -2.033 6 HG3 LYS 14 HG3 LYS 14 -10.540 5.262 -2.016 7 HD2 LYS 14 HD2 LYS 14 -12.664 4.456 -2.706 8 HD3 LYS 14 HD3 LYS 14 -11.870 5.091 -4.149 9 HE2 LYS 14 HE2 LYS 14 -11.051 2.517 -4.226 10 HE3 LYS 14 HE3 LYS 14 -12.626 2.328 -3.456 11 HZ1 LYS 14 HZ1 LYS 14 -13.368 3.885 -5.396 12 HZ3 LYS 14 HZ2 LYS 14 -13.194 2.222 -5.650 13 HZ2 LYS 14 HZ3 LYS 14 -11.978 3.285 -6.151 No H/Q in entry = 13 In of MODEL 4 1 H LEU 15 H LEU 15 -8.369 4.047 -0.711 2 HA LEU 15 HA LEU 15 -5.783 3.063 -0.294 3 HB2 LEU 15 HB2 LEU 15 -8.101 3.208 1.176 4 HB3 LEU 15 HB3 LEU 15 -7.912 1.481 0.947 5 HG LEU 15 HG LEU 15 -6.910 2.322 3.057 6 HD11 LEU 15 HD11 LEU 15 -6.109 0.263 1.987 7 HD13 LEU 15 HD12 LEU 15 -4.824 1.106 2.851 8 HD12 LEU 15 HD13 LEU 15 -4.915 1.203 1.093 9 HD21 LEU 15 HD21 LEU 15 -6.052 4.431 1.604 10 HD23 LEU 15 HD22 LEU 15 -4.586 3.453 1.652 11 HD22 LEU 15 HD23 LEU 15 -5.362 3.953 3.154 No H/Q in entry = 11 In of MODEL 4 1 H LYS 16 H LYS 16 -4.721 1.505 -1.306 2 HA LYS 16 HA LYS 16 -5.833 -0.179 -3.243 3 HB2 LYS 16 HB2 LYS 16 -3.232 -0.037 -1.805 4 HB3 LYS 16 HB3 LYS 16 -3.604 -1.527 -2.660 5 HG2 LYS 16 HG2 LYS 16 -4.071 0.932 -4.194 6 HG3 LYS 16 HG3 LYS 16 -2.387 0.615 -3.769 7 HD2 LYS 16 HD2 LYS 16 -2.982 -1.808 -4.616 8 HD3 LYS 16 HD3 LYS 16 -4.242 -0.947 -5.502 9 HE2 LYS 16 HE2 LYS 16 -2.386 -1.067 -6.958 10 HE3 LYS 16 HE3 LYS 16 -2.422 0.587 -6.349 11 HZ3 LYS 16 HZ1 LYS 16 -0.557 0.262 -5.092 12 HZ2 LYS 16 HZ2 LYS 16 -0.211 -0.765 -6.390 13 HZ1 LYS 16 HZ3 LYS 16 -0.794 -1.406 -4.937 No H/Q in entry = 13 In of MODEL 4 1 HA PRO 17 HA PRO 17 -7.565 -3.607 -1.095 2 HB2 PRO 17 HB2 PRO 17 -6.688 -5.739 -2.559 3 HB3 PRO 17 HB3 PRO 17 -7.974 -4.651 -3.092 4 HG2 PRO 17 HG2 PRO 17 -5.078 -4.674 -3.844 5 HG3 PRO 17 HG3 PRO 17 -6.500 -4.427 -4.874 6 HD2 PRO 17 HD2 PRO 17 -4.976 -2.374 -4.019 7 HD3 PRO 17 HD3 PRO 17 -6.731 -2.217 -4.243 No H/Q in entry = 7 In of MODEL 4 1 H ALA 18 H ALA 18 -7.115 -5.010 0.543 2 HA ALA 18 HA ALA 18 -4.598 -4.951 1.765 3 HB1 ALA 18 HB1 ALA 18 -6.382 -5.377 3.197 4 HB2 ALA 18 HB2 ALA 18 -5.561 -6.935 3.097 5 HB3 ALA 18 HB3 ALA 18 -7.032 -6.652 2.166 No H/Q in entry = 5 In of MODEL 4 1 H GLY 19 H GLY 19 -3.131 -6.729 2.199 2 HA3 GLY 19 HA2 GLY 19 -1.780 -8.476 1.566 3 HA2 GLY 19 HA3 GLY 19 -3.179 -9.152 0.745 No H/Q in entry = 3 In of MODEL 4 1 H THR 20 H THR 20 -2.137 -5.971 -0.120 2 HA THR 20 HA THR 20 -1.037 -7.053 -2.630 3 HB THR 20 HB THR 20 -2.438 -4.412 -2.168 4 HG1 THR 20 HG1 THR 20 -3.930 -6.053 -2.181 5 HG21 THR 20 HG21 THR 20 -0.649 -4.613 -4.038 6 HG23 THR 20 HG22 THR 20 -2.220 -3.892 -4.390 7 HG22 THR 20 HG23 THR 20 -1.889 -5.559 -4.860 No H/Q in entry = 7 In of MODEL 4 1 H THR 21 H THR 21 1.008 -6.578 -3.117 2 HA THR 21 HA THR 21 2.720 -5.303 -1.309 3 HB THR 21 HB THR 21 3.972 -5.151 -3.814 4 HG1 THR 21 HG1 THR 21 2.941 -6.490 -5.027 5 HG21 THR 21 HG21 THR 21 3.988 -7.362 -1.778 6 HG23 THR 21 HG22 THR 21 5.096 -5.993 -1.879 7 HG22 THR 21 HG23 THR 21 5.110 -7.234 -3.133 No H/Q in entry = 7 In of MODEL 4 1 H CYS 22 H CYS 22 3.680 -3.289 -1.263 2 HA CYS 22 HA CYS 22 2.541 -1.265 -3.074 3 HB2 CYS 22 HB2 CYS 22 2.657 0.331 -1.139 4 HB3 CYS 22 HB3 CYS 22 1.467 -0.953 -0.957 No H/Q in entry = 4 In of MODEL 4 1 H TRP 23 H TRP 23 5.241 -2.105 -0.938 2 HA TRP 23 HA TRP 23 6.955 -0.308 -2.525 3 HB2 TRP 23 HB2 TRP 23 6.715 0.240 -0.082 4 HB3 TRP 23 HB3 TRP 23 7.485 -1.302 0.281 5 HD1 TRP 23 HD1 TRP 23 8.492 1.485 -2.239 6 HE1 TRP 23 HE1 TRP 23 10.953 2.094 -1.792 7 HE3 TRP 23 HE3 TRP 23 9.382 -1.597 1.742 8 HZ2 TRP 23 HZ2 TRP 23 13.000 1.364 0.009 9 HZ3 TRP 23 HZ3 TRP 23 11.618 -1.582 2.769 10 HH2 TRP 23 HH2 TRP 23 13.389 -0.132 1.918 No H/Q in entry = 10 In of MODEL 4 1 H ARG 24 H ARG 24 7.313 -1.924 -4.114 2 HA ARG 24 HA ARG 24 8.300 -4.506 -3.522 3 HB2 ARG 24 HB2 ARG 24 8.094 -2.804 -5.953 4 HB3 ARG 24 HB3 ARG 24 9.216 -4.157 -6.007 5 HG2 ARG 24 HG2 ARG 24 7.261 -5.051 -6.861 6 HG3 ARG 24 HG3 ARG 24 7.229 -5.562 -5.172 7 HD2 ARG 24 HD2 ARG 24 5.073 -4.783 -5.506 8 HD3 ARG 24 HD3 ARG 24 5.880 -3.388 -4.791 9 HE ARG 24 HE ARG 24 5.965 -3.375 -7.652 10 HH11 ARG 24 HH11 ARG 24 4.005 -2.583 -4.876 11 HH12 ARG 24 HH12 ARG 24 3.088 -1.374 -5.711 12 HH21 ARG 24 HH21 ARG 24 4.760 -1.785 -8.752 13 HH22 ARG 24 HH22 ARG 24 3.517 -0.922 -7.912 No H/Q in entry = 13 In of MODEL 4 1 H THR 25 H THR 25 10.484 -5.281 -4.257 2 HA THR 25 HA THR 25 12.656 -3.400 -4.207 3 HB THR 25 HB THR 25 12.907 -5.390 -2.023 4 HG1 THR 25 HG1 THR 25 11.780 -4.006 -0.593 5 HG22 THR 25 HG21 THR 25 13.490 -2.636 -1.388 6 HG21 THR 25 HG22 THR 25 14.341 -3.173 -2.836 7 HG23 THR 25 HG23 THR 25 14.530 -4.059 -1.323 No H/Q in entry = 7 In of MODEL 4 1 H SER 26 H SER 26 14.801 -4.864 -3.801 2 HA SER 26 HA SER 26 14.821 -6.670 -6.019 3 HB2 SER 26 HB2 SER 26 16.836 -5.547 -4.144 4 HB3 SER 26 HB3 SER 26 17.242 -7.072 -4.931 5 HG SER 26 HG SER 26 16.913 -6.069 -6.931 No H/Q in entry = 5 In of MODEL 4 1 H VAL 27 H VAL 27 14.687 -6.987 -2.543 2 HA VAL 27 HA VAL 27 13.942 -9.754 -2.777 3 HB VAL 27 HB VAL 27 16.395 -9.949 -2.809 4 HG11 VAL 27 HG11 VAL 27 16.640 -7.816 -1.366 5 HG13 VAL 27 HG12 VAL 27 17.803 -9.126 -1.161 6 HG12 VAL 27 HG13 VAL 27 16.492 -8.921 0.000 7 HG22 VAL 27 HG21 VAL 27 15.822 -11.891 -1.865 8 HG21 VAL 27 HG22 VAL 27 14.645 -11.125 -0.800 9 HG23 VAL 27 HG23 VAL 27 16.347 -11.174 -0.342 No H/Q in entry = 9 In of MODEL 4 1 H SER 28 H SER 28 12.398 -7.753 -1.889 2 HA SER 28 HA SER 28 11.993 -8.474 0.890 3 HB2 SER 28 HB2 SER 28 12.899 -5.787 0.017 4 HB3 SER 28 HB3 SER 28 11.606 -5.831 1.216 5 HG SER 28 HG SER 28 13.050 -6.329 2.642 No H/Q in entry = 5 In of MODEL 4 1 H SER 29 H SER 29 10.794 -5.724 -0.983 2 HA SER 29 HA SER 29 8.707 -5.132 -1.668 3 HB2 SER 29 HB2 SER 29 8.655 -8.114 -1.976 4 HB3 SER 29 HB3 SER 29 7.176 -7.188 -2.231 5 HG SER 29 HG SER 29 8.552 -7.554 -4.129 No H/Q in entry = 5 In of MODEL 4 1 H HIS 30 H HIS 30 7.535 -4.133 -0.169 2 HA HIS 30 HA HIS 30 6.649 -5.546 2.208 3 HB2 HIS 30 HB2 HIS 30 6.474 -2.658 1.345 4 HB3 HIS 30 HB3 HIS 30 5.735 -3.259 2.826 5 HD1 HIS 30 HD1 HIS 30 7.470 -1.412 3.852 6 HD2 HIS 30 HD2 HIS 30 9.108 -4.913 2.328 7 HE1 HIS 30 HE1 HIS 30 9.782 -1.553 4.831 8 HE2 HIS 30 HE2 HIS 30 10.785 -3.636 3.828 No H/Q in entry = 8 In of MODEL 4 1 H TYR 31 H TYR 31 4.471 -5.703 2.868 2 HA TYR 31 HA TYR 31 2.563 -5.660 0.629 3 HB2 TYR 31 HB2 TYR 31 2.930 -7.467 2.970 4 HB3 TYR 31 HB3 TYR 31 1.290 -7.206 2.386 5 HD1 TYR 31 HD1 TYR 31 4.223 -9.131 2.006 6 HD2 TYR 31 HD2 TYR 31 0.946 -7.536 -0.190 7 HE1 TYR 31 HE1 TYR 31 4.590 -10.812 0.249 8 HE2 TYR 31 HE2 TYR 31 1.304 -9.213 -1.953 9 HH TYR 31 HH TYR 31 2.873 -11.911 -1.634 No H/Q in entry = 9 In of MODEL 4 1 H CYS 32 H CYS 32 0.286 -5.210 1.216 2 HA CYS 32 HA CYS 32 0.159 -3.118 3.286 3 HB2 CYS 32 HB2 CYS 32 -1.019 -3.344 0.564 4 HB3 CYS 32 HB3 CYS 32 -1.985 -2.540 1.797 No H/Q in entry = 4 In of MODEL 4 1 H THR 33 H THR 33 -2.132 -2.779 4.133 2 HA THR 33 HA THR 33 -3.378 -5.406 4.620 3 HB THR 33 HB THR 33 -3.802 -4.823 6.861 4 HG1 THR 33 HG1 THR 33 -3.570 -2.726 7.640 5 HG22 THR 33 HG21 THR 33 -1.160 -3.468 6.451 6 HG21 THR 33 HG22 THR 33 -1.358 -5.217 6.341 7 HG23 THR 33 HG23 THR 33 -1.725 -4.381 7.850 No H/Q in entry = 7 In of MODEL 4 1 H GLY 34 H GLY 34 -3.921 -3.025 2.704 2 HA3 GLY 34 HA2 GLY 34 -5.753 -1.948 1.836 3 HA2 GLY 34 HA3 GLY 34 -6.655 -3.326 2.445 No H/Q in entry = 3 In of MODEL 4 1 H ARG 35 H ARG 35 -4.920 -1.293 4.659 2 HA ARG 35 HA ARG 35 -7.488 -0.171 5.569 3 HB2 ARG 35 HB2 ARG 35 -6.240 -1.856 7.063 4 HB3 ARG 35 HB3 ARG 35 -5.084 -0.559 7.336 5 HG2 ARG 35 HG2 ARG 35 -6.448 -0.206 9.110 6 HG3 ARG 35 HG3 ARG 35 -7.291 0.785 7.918 7 HD2 ARG 35 HD2 ARG 35 -8.503 -1.528 7.429 8 HD3 ARG 35 HD3 ARG 35 -8.050 -1.828 9.106 9 HE ARG 35 HE ARG 35 -10.100 -0.080 8.171 10 HH11 ARG 35 HH11 ARG 35 -7.761 -0.540 10.720 11 HH12 ARG 35 HH12 ARG 35 -8.663 0.372 11.883 12 HH21 ARG 35 HH21 ARG 35 -11.288 1.120 9.699 13 HH22 ARG 35 HH22 ARG 35 -10.665 1.314 11.304 No H/Q in entry = 13 In of MODEL 4 1 H SER 36 H SER 36 -4.080 0.459 4.993 2 HA SER 36 HA SER 36 -4.683 3.323 4.921 3 HB2 SER 36 HB2 SER 36 -2.754 1.961 6.722 4 HB3 SER 36 HB3 SER 36 -2.212 3.462 5.971 5 HG SER 36 HG SER 36 -3.329 4.411 7.465 No H/Q in entry = 5 In of MODEL 4 1 H CYS 37 H CYS 37 -3.239 4.569 3.634 2 HA CYS 37 HA CYS 37 -2.313 3.194 1.315 3 HB2 CYS 37 HB2 CYS 37 -2.631 5.977 2.192 4 HB3 CYS 37 HB3 CYS 37 -1.257 5.723 1.122 No H/Q in entry = 4 In of MODEL 4 1 H GLU 38 H GLU 38 -0.843 4.207 4.277 2 HA GLU 38 HA GLU 38 1.857 4.157 3.284 3 HB2 GLU 38 HB2 GLU 38 0.734 5.347 5.418 4 HB3 GLU 38 HB3 GLU 38 1.337 3.888 6.192 5 HG2 GLU 38 HG2 GLU 38 3.168 5.440 4.436 6 HG3 GLU 38 HG3 GLU 38 2.800 6.054 6.047 No H/Q in entry = 6 In of MODEL 4 1 H CYS 39 H CYS 39 3.496 2.673 4.019 2 HA CYS 39 HA CYS 39 2.428 -0.034 4.484 3 HB2 CYS 39 HB2 CYS 39 5.101 0.595 3.239 4 HB3 CYS 39 HB3 CYS 39 4.222 -0.930 3.213 No H/Q in entry = 4 In of MODEL 4 1 HA PRO 40 HA PRO 40 4.710 0.853 8.347 2 HB2 PRO 40 HB2 PRO 40 3.420 -1.041 9.817 3 HB3 PRO 40 HB3 PRO 40 2.769 0.577 9.539 4 HG2 PRO 40 HG2 PRO 40 2.120 -1.992 8.146 5 HG3 PRO 40 HG3 PRO 40 1.025 -0.710 8.699 6 HD2 PRO 40 HD2 PRO 40 1.784 -0.947 6.117 7 HD3 PRO 40 HD3 PRO 40 1.466 0.629 6.871 No H/Q in entry = 7 In of MODEL 4 1 H SER 41 H SER 41 6.337 -0.226 6.738 2 HA SER 41 HA SER 41 7.878 -1.854 6.260 3 HB2 SER 41 HB2 SER 41 8.258 -0.940 8.739 4 HB3 SER 41 HB3 SER 41 7.944 -2.630 9.134 5 HG SER 41 HG SER 41 9.749 -3.218 8.148 No H/Q in entry = 5 In of MODEL 4 1 H TYR 42 H TYR 42 5.113 -2.787 6.147 2 HA TYR 42 HA TYR 42 4.763 -5.289 7.344 3 HB2 TYR 42 HB2 TYR 42 3.361 -3.670 5.500 4 HB3 TYR 42 HB3 TYR 42 3.541 -5.249 4.742 5 HD1 TYR 42 HD1 TYR 42 2.715 -3.899 8.136 6 HD2 TYR 42 HD2 TYR 42 1.804 -6.716 5.081 7 HE1 TYR 42 HE1 TYR 42 0.848 -4.754 9.489 8 HE2 TYR 42 HE2 TYR 42 -0.066 -7.578 6.425 9 HH TYR 42 HH TYR 42 -1.593 -6.330 8.469 No H/Q in entry = 9 In of MODEL 4 1 HA PRO 43 HA PRO 43 8.132 -7.448 5.236 2 HB2 PRO 43 HB2 PRO 43 6.655 -9.739 6.443 3 HB3 PRO 43 HB3 PRO 43 8.382 -9.366 6.484 4 HG2 PRO 43 HG2 PRO 43 6.858 -8.947 8.624 5 HG3 PRO 43 HG3 PRO 43 8.140 -7.803 8.182 6 HD2 PRO 43 HD2 PRO 43 5.184 -7.567 7.838 7 HD3 PRO 43 HD3 PRO 43 6.380 -6.314 8.227 No H/Q in entry = 7 In of MODEL 4 1 H GLY 44 H GLY 44 8.053 -9.702 3.990 2 HA3 GLY 44 HA2 GLY 44 5.652 -10.439 2.690 3 HA2 GLY 44 HA3 GLY 44 6.539 -9.306 1.681 No H/Q in entry = 3 In of MODEL 5 1 H1 ALA 1 H2 ALA 1 -11.429 14.968 6.334 2 H2 ALA 1 H1 ALA 1 -11.726 16.620 6.691 3 H3 ALA 1 H3 ALA 1 -12.845 15.735 5.742 4 HA ALA 1 HA ALA 1 -11.724 16.962 4.218 5 HB2 ALA 1 HB1 ALA 1 -9.194 17.041 4.238 6 HB1 ALA 1 HB2 ALA 1 -9.281 16.353 5.860 7 HB3 ALA 1 HB3 ALA 1 -10.014 17.923 5.527 No H/Q in entry = 7 In of MODEL 5 1 H MET 2 H MET 2 -12.553 14.192 4.468 2 HA MET 2 HA MET 2 -10.615 12.524 3.192 3 HB2 MET 2 HB2 MET 2 -13.586 12.210 3.631 4 HB3 MET 2 HB3 MET 2 -12.580 10.975 2.887 5 HG2 MET 2 HG2 MET 2 -11.174 11.381 5.121 6 HG3 MET 2 HG3 MET 2 -12.778 11.820 5.706 7 HE1 MET 2 HE1 MET 2 -10.461 9.196 4.251 8 HE3 MET 2 HE2 MET 2 -11.107 7.705 4.936 9 HE2 MET 2 HE3 MET 2 -10.488 8.968 6.000 No H/Q in entry = 9 In of MODEL 5 1 H ASP 3 H ASP 3 -10.725 11.652 1.065 2 HA ASP 3 HA ASP 3 -12.529 12.490 -0.914 3 HB2 ASP 3 HB2 ASP 3 -11.073 14.622 -0.312 4 HB3 ASP 3 HB3 ASP 3 -9.912 13.849 -1.388 No H/Q in entry = 4 In of MODEL 5 1 H CYS 4 H CYS 4 -9.022 11.926 -0.576 2 HA CYS 4 HA CYS 4 -9.252 9.445 -2.046 3 HB2 CYS 4 HB2 CYS 4 -7.814 11.847 -3.158 4 HB3 CYS 4 HB3 CYS 4 -7.378 10.207 -3.628 No H/Q in entry = 4 In of MODEL 5 1 H THR 5 H THR 5 -8.198 8.125 -0.725 2 HA THR 5 HA THR 5 -6.103 8.986 1.008 3 HB THR 5 HB THR 5 -5.960 6.644 1.676 4 HG1 THR 5 HG1 THR 5 -6.227 5.737 -0.424 5 HG23 THR 5 HG21 THR 5 -8.058 6.346 2.601 6 HG22 THR 5 HG22 THR 5 -8.879 7.086 1.227 7 HG21 THR 5 HG23 THR 5 -7.969 8.091 2.355 No H/Q in entry = 7 In of MODEL 5 1 H THR 6 H THR 6 -4.211 9.590 0.152 2 HA THR 6 HA THR 6 -3.103 8.143 -2.122 3 HB THR 6 HB THR 6 -1.571 10.344 -0.860 4 HG1 THR 6 HG1 THR 6 -4.063 10.750 -2.145 5 HG22 THR 6 HG21 THR 6 -1.381 11.107 -3.193 6 HG21 THR 6 HG22 THR 6 -2.365 9.732 -3.694 7 HG23 THR 6 HG23 THR 6 -0.789 9.463 -2.950 No H/Q in entry = 7 In of MODEL 5 1 H GLY 7 H GLY 7 -0.936 7.323 -2.121 2 HA3 GLY 7 HA2 GLY 7 1.019 7.091 -0.414 3 HA2 GLY 7 HA3 GLY 7 -0.203 6.217 0.497 No H/Q in entry = 3 In of MODEL 5 1 HA PRO 8 HA PRO 8 2.073 3.237 -2.299 2 HB2 PRO 8 HB2 PRO 8 2.709 1.439 -0.372 3 HB3 PRO 8 HB3 PRO 8 3.729 2.830 -0.758 4 HG2 PRO 8 HG2 PRO 8 1.757 2.484 1.467 5 HG3 PRO 8 HG3 PRO 8 3.378 3.203 1.509 6 HD2 PRO 8 HD2 PRO 8 1.114 4.694 1.410 7 HD3 PRO 8 HD3 PRO 8 2.642 5.219 0.675 No H/Q in entry = 7 In of MODEL 5 1 H CYS 9 H CYS 9 -0.149 2.617 0.399 2 HA CYS 9 HA CYS 9 -1.212 0.260 -0.931 3 HB2 CYS 9 HB2 CYS 9 -1.281 1.375 1.781 4 HB3 CYS 9 HB3 CYS 9 -2.815 0.687 1.264 No H/Q in entry = 4 In of MODEL 5 1 H CYS 10 H CYS 10 -1.675 2.223 -2.609 2 HA CYS 10 HA CYS 10 -4.431 2.242 -3.000 3 HB2 CYS 10 HB2 CYS 10 -4.605 4.872 -2.698 4 HB3 CYS 10 HB3 CYS 10 -4.953 3.771 -1.370 No H/Q in entry = 4 In of MODEL 5 1 H ARG 11 H ARG 11 -4.714 2.521 -5.114 2 HA ARG 11 HA ARG 11 -2.594 3.153 -6.832 3 HB2 ARG 11 HB2 ARG 11 -4.402 1.759 -7.595 4 HB3 ARG 11 HB3 ARG 11 -5.570 3.046 -7.335 5 HG2 ARG 11 HG2 ARG 11 -5.175 2.921 -9.664 6 HG3 ARG 11 HG3 ARG 11 -4.355 4.372 -9.083 7 HD2 ARG 11 HD2 ARG 11 -2.302 3.555 -9.545 8 HD3 ARG 11 HD3 ARG 11 -2.738 1.911 -9.079 9 HE ARG 11 HE ARG 11 -3.947 2.773 -11.540 10 HH11 ARG 11 HH11 ARG 11 -1.112 1.341 -10.094 11 HH12 ARG 11 HH12 ARG 11 -0.618 0.545 -11.551 12 HH21 ARG 11 HH21 ARG 11 -3.299 1.726 -13.456 13 HH22 ARG 11 HH22 ARG 11 -1.859 0.764 -13.460 No H/Q in entry = 13 In of MODEL 5 1 H GLN 12 H GLN 12 -5.578 4.977 -7.239 2 HA GLN 12 HA GLN 12 -4.009 7.459 -7.017 3 HB2 GLN 12 HB2 GLN 12 -4.941 6.522 -9.355 4 HB3 GLN 12 HB3 GLN 12 -6.360 7.415 -8.824 5 HG2 GLN 12 HG2 GLN 12 -5.225 9.453 -8.828 6 HG3 GLN 12 HG3 GLN 12 -3.644 8.675 -8.849 7 HE21 GLN 12 HE21 GLN 12 -6.470 9.477 -10.737 8 HE22 GLN 12 HE22 GLN 12 -5.731 9.283 -12.287 No H/Q in entry = 8 In of MODEL 5 1 H CYS 13 H CYS 13 -6.844 5.739 -6.117 2 HA CYS 13 HA CYS 13 -7.552 7.575 -4.119 3 HB2 CYS 13 HB2 CYS 13 -8.288 8.887 -6.131 4 HB3 CYS 13 HB3 CYS 13 -9.447 7.608 -6.475 No H/Q in entry = 4 In of MODEL 5 1 H LYS 14 H LYS 14 -7.189 4.753 -4.442 2 HA LYS 14 HA LYS 14 -9.667 3.866 -3.228 3 HB2 LYS 14 HB2 LYS 14 -8.764 3.003 -5.915 4 HB3 LYS 14 HB3 LYS 14 -9.324 1.731 -4.838 5 HG2 LYS 14 HG2 LYS 14 -11.474 2.416 -4.919 6 HG3 LYS 14 HG3 LYS 14 -11.041 4.123 -5.047 7 HD2 LYS 14 HD2 LYS 14 -10.728 4.002 -7.343 8 HD3 LYS 14 HD3 LYS 14 -10.490 2.253 -7.318 9 HE2 LYS 14 HE2 LYS 14 -12.996 2.346 -6.406 10 HE3 LYS 14 HE3 LYS 14 -12.995 3.837 -7.347 11 HZ2 LYS 14 HZ1 LYS 14 -13.645 1.605 -8.459 12 HZ1 LYS 14 HZ2 LYS 14 -11.974 1.362 -8.561 13 HZ3 LYS 14 HZ3 LYS 14 -12.679 2.708 -9.304 No H/Q in entry = 13 In of MODEL 5 1 H LEU 15 H LEU 15 -9.183 2.679 -1.506 2 HA LEU 15 HA LEU 15 -6.625 2.070 -0.670 3 HB2 LEU 15 HB2 LEU 15 -9.344 1.180 0.088 4 HB3 LEU 15 HB3 LEU 15 -8.020 0.166 0.629 5 HG LEU 15 HG LEU 15 -8.193 3.125 1.186 6 HD11 LEU 15 HD11 LEU 15 -10.053 1.963 2.250 7 HD13 LEU 15 HD12 LEU 15 -8.872 2.500 3.445 8 HD12 LEU 15 HD13 LEU 15 -8.930 0.805 2.963 9 HD21 LEU 15 HD21 LEU 15 -5.936 2.070 1.197 10 HD23 LEU 15 HD22 LEU 15 -6.500 0.991 2.473 11 HD22 LEU 15 HD23 LEU 15 -6.429 2.730 2.755 No H/Q in entry = 11 In of MODEL 5 1 H LYS 16 H LYS 16 -5.179 0.851 -1.692 2 HA LYS 16 HA LYS 16 -5.587 -1.005 -3.658 3 HB2 LYS 16 HB2 LYS 16 -3.395 -0.458 -1.747 4 HB3 LYS 16 HB3 LYS 16 -3.356 -2.032 -2.530 5 HG2 LYS 16 HG2 LYS 16 -3.662 -0.707 -4.718 6 HG3 LYS 16 HG3 LYS 16 -3.160 0.687 -3.758 7 HD2 LYS 16 HD2 LYS 16 -1.080 -0.411 -3.187 8 HD3 LYS 16 HD3 LYS 16 -1.590 -1.876 -4.029 9 HE2 LYS 16 HE2 LYS 16 -1.839 -0.253 -6.068 10 HE3 LYS 16 HE3 LYS 16 -0.728 0.756 -5.143 11 HZ3 LYS 16 HZ1 LYS 16 0.881 -0.989 -5.136 12 HZ2 LYS 16 HZ2 LYS 16 0.379 -0.756 -6.734 13 HZ1 LYS 16 HZ3 LYS 16 -0.200 -2.077 -5.851 No H/Q in entry = 13 In of MODEL 5 1 HA PRO 17 HA PRO 17 -7.372 -4.589 -1.800 2 HB2 PRO 17 HB2 PRO 17 -6.322 -6.547 -3.385 3 HB3 PRO 17 HB3 PRO 17 -7.634 -5.479 -3.895 4 HG2 PRO 17 HG2 PRO 17 -4.707 -5.305 -4.493 5 HG3 PRO 17 HG3 PRO 17 -6.088 -5.045 -5.574 6 HD2 PRO 17 HD2 PRO 17 -4.715 -2.997 -4.479 7 HD3 PRO 17 HD3 PRO 17 -6.461 -2.905 -4.787 No H/Q in entry = 7 In of MODEL 5 1 H ALA 18 H ALA 18 -6.893 -5.822 -0.086 2 HA ALA 18 HA ALA 18 -4.377 -5.846 1.111 3 HB2 ALA 18 HB1 ALA 18 -6.157 -8.115 1.742 4 HB1 ALA 18 HB2 ALA 18 -6.846 -6.503 1.941 5 HB3 ALA 18 HB3 ALA 18 -5.378 -6.949 2.811 No H/Q in entry = 5 In of MODEL 5 1 H GLY 19 H GLY 19 -2.576 -6.861 0.550 2 HA3 GLY 19 HA2 GLY 19 -1.474 -9.030 0.291 3 HA2 GLY 19 HA3 GLY 19 -2.802 -9.498 -0.761 No H/Q in entry = 3 In of MODEL 5 1 H THR 20 H THR 20 -1.669 -6.284 -1.129 2 HA THR 20 HA THR 20 -0.242 -7.080 -3.579 3 HB THR 20 HB THR 20 -1.728 -4.512 -2.992 4 HG1 THR 20 HG1 THR 20 -2.341 -6.710 -4.671 5 HG21 THR 20 HG21 THR 20 0.271 -4.392 -4.587 6 HG23 THR 20 HG22 THR 20 -1.282 -3.765 -5.141 7 HG22 THR 20 HG23 THR 20 -0.728 -5.350 -5.682 No H/Q in entry = 7 In of MODEL 5 1 H THR 21 H THR 21 1.884 -6.896 -3.369 2 HA THR 21 HA THR 21 3.182 -5.488 -1.318 3 HB THR 21 HB THR 21 4.959 -5.764 -3.532 4 HG1 THR 21 HG1 THR 21 4.440 -7.613 -4.409 5 HG22 THR 21 HG21 THR 21 5.105 -8.003 -1.775 6 HG21 THR 21 HG22 THR 21 4.839 -6.533 -0.838 7 HG23 THR 21 HG23 THR 21 6.210 -6.639 -1.942 No H/Q in entry = 7 In of MODEL 5 1 H CYS 22 H CYS 22 3.991 -3.469 -1.153 2 HA CYS 22 HA CYS 22 3.463 -1.641 -3.398 3 HB2 CYS 22 HB2 CYS 22 3.325 0.148 -1.757 4 HB3 CYS 22 HB3 CYS 22 2.229 -1.155 -1.310 No H/Q in entry = 4 In of MODEL 5 1 H TRP 23 H TRP 23 5.834 -2.522 -0.933 2 HA TRP 23 HA TRP 23 7.857 -0.972 -2.408 3 HB2 TRP 23 HB2 TRP 23 7.605 -0.181 -0.128 4 HB3 TRP 23 HB3 TRP 23 7.793 -1.816 0.497 5 HD1 TRP 23 HD1 TRP 23 10.026 -1.801 1.752 6 HE1 TRP 23 HE1 TRP 23 12.437 -1.084 1.208 7 HE3 TRP 23 HE3 TRP 23 9.225 0.354 -2.818 8 HZ2 TRP 23 HZ2 TRP 23 13.816 0.221 -0.880 9 HZ3 TRP 23 HZ3 TRP 23 11.144 1.312 -4.021 10 HH2 TRP 23 HH2 TRP 23 13.391 1.247 -3.070 No H/Q in entry = 10 In of MODEL 5 1 H ARG 24 H ARG 24 8.142 -2.706 -3.910 2 HA ARG 24 HA ARG 24 10.037 -4.689 -2.943 3 HB2 ARG 24 HB2 ARG 24 7.789 -5.761 -2.795 4 HB3 ARG 24 HB3 ARG 24 7.596 -5.512 -4.525 5 HG2 ARG 24 HG2 ARG 24 9.981 -6.803 -4.446 6 HG3 ARG 24 HG3 ARG 24 9.148 -7.525 -3.068 7 HD2 ARG 24 HD2 ARG 24 7.576 -8.527 -4.369 8 HD3 ARG 24 HD3 ARG 24 7.603 -7.245 -5.578 9 HE ARG 24 HE ARG 24 10.033 -8.501 -5.798 10 HH11 ARG 24 HH11 ARG 24 6.689 -9.466 -6.043 11 HH12 ARG 24 HH12 ARG 24 7.007 -10.733 -7.179 12 HH21 ARG 24 HH21 ARG 24 10.455 -10.166 -7.294 13 HH22 ARG 24 HH22 ARG 24 9.145 -11.131 -7.889 No H/Q in entry = 13 In of MODEL 5 1 H THR 25 H THR 25 11.375 -3.182 -4.189 2 HA THR 25 HA THR 25 11.025 -2.977 -7.023 3 HB THR 25 HB THR 25 12.144 -1.178 -5.914 4 HG1 THR 25 HG1 THR 25 14.143 -2.643 -7.284 5 HG22 THR 25 HG21 THR 25 14.422 -1.533 -4.910 6 HG21 THR 25 HG22 THR 25 14.045 -3.256 -4.882 7 HG23 THR 25 HG23 THR 25 13.057 -2.122 -3.961 No H/Q in entry = 7 In of MODEL 5 1 H SER 26 H SER 26 12.834 -5.053 -4.863 2 HA SER 26 HA SER 26 13.111 -7.112 -6.741 3 HB2 SER 26 HB2 SER 26 14.835 -5.236 -7.482 4 HB3 SER 26 HB3 SER 26 15.821 -5.973 -6.219 5 HG SER 26 HG SER 26 16.138 -6.918 -8.305 No H/Q in entry = 5 In of MODEL 5 1 H VAL 27 H VAL 27 14.514 -5.546 -3.916 2 HA VAL 27 HA VAL 27 14.903 -8.198 -2.694 3 HB VAL 27 HB VAL 27 16.969 -6.882 -2.875 4 HG12 VAL 27 HG11 VAL 27 17.226 -4.842 -1.489 5 HG11 VAL 27 HG12 VAL 27 15.490 -4.875 -1.180 6 HG13 VAL 27 HG13 VAL 27 16.089 -4.645 -2.823 7 HG21 VAL 27 HG21 VAL 27 15.927 -7.257 -0.071 8 HG23 VAL 27 HG22 VAL 27 17.619 -6.969 -0.476 9 HG22 VAL 27 HG23 VAL 27 16.812 -8.430 -1.046 No H/Q in entry = 9 In of MODEL 5 1 H SER 28 H SER 28 13.448 -5.041 -2.317 2 HA SER 28 HA SER 28 12.613 -5.418 0.388 3 HB2 SER 28 HB2 SER 28 11.843 -3.449 -1.764 4 HB3 SER 28 HB3 SER 28 11.078 -3.447 -0.175 5 HG SER 28 HG SER 28 13.409 -2.383 -0.885 No H/Q in entry = 5 In of MODEL 5 1 H SER 29 H SER 29 10.154 -5.135 0.857 2 HA SER 29 HA SER 29 8.236 -6.191 -0.897 3 HB2 SER 29 HB2 SER 29 9.858 -8.209 -0.185 4 HB3 SER 29 HB3 SER 29 8.741 -8.257 1.179 5 HG SER 29 HG SER 29 8.262 -8.728 -1.540 No H/Q in entry = 5 In of MODEL 5 1 H HIS 30 H HIS 30 6.367 -5.431 -0.171 2 HA HIS 30 HA HIS 30 5.724 -5.535 2.659 3 HB2 HIS 30 HB2 HIS 30 6.098 -2.970 1.136 4 HB3 HIS 30 HB3 HIS 30 4.982 -3.055 2.494 5 HD1 HIS 30 HD1 HIS 30 5.966 -2.824 4.782 6 HD2 HIS 30 HD2 HIS 30 8.851 -3.548 1.880 7 HE1 HIS 30 HE1 HIS 30 8.177 -2.553 5.949 8 HE2 HIS 30 HE2 HIS 30 9.907 -2.911 4.153 No H/Q in entry = 8 In of MODEL 5 1 H TYR 31 H TYR 31 4.038 -6.905 2.163 2 HA TYR 31 HA TYR 31 2.175 -6.479 0.086 3 HB2 TYR 31 HB2 TYR 31 2.243 -8.195 2.539 4 HB3 TYR 31 HB3 TYR 31 0.738 -8.041 1.638 5 HD1 TYR 31 HD1 TYR 31 4.284 -8.293 0.492 6 HD2 TYR 31 HD2 TYR 31 0.398 -10.025 0.495 7 HE1 TYR 31 HE1 TYR 31 5.058 -10.017 -1.082 8 HE2 TYR 31 HE2 TYR 31 1.161 -11.755 -1.078 9 HH TYR 31 HH TYR 31 4.116 -11.549 -2.744 No H/Q in entry = 9 In of MODEL 5 1 H CYS 32 H CYS 32 0.019 -5.751 0.169 2 HA CYS 32 HA CYS 32 -0.393 -3.586 2.052 3 HB2 CYS 32 HB2 CYS 32 -0.853 -3.466 -0.462 4 HB3 CYS 32 HB3 CYS 32 -2.281 -4.442 -0.137 No H/Q in entry = 4 In of MODEL 5 1 H THR 33 H THR 33 -2.055 -3.432 3.528 2 HA THR 33 HA THR 33 -3.247 -5.977 4.314 3 HB THR 33 HB THR 33 -3.639 -5.004 6.440 4 HG1 THR 33 HG1 THR 33 -4.498 -3.031 5.863 5 HG22 THR 33 HG21 THR 33 -1.303 -3.436 6.396 6 HG21 THR 33 HG22 THR 33 -1.047 -4.789 5.293 7 HG23 THR 33 HG23 THR 33 -1.501 -5.092 6.971 No H/Q in entry = 7 In of MODEL 5 1 H GLY 34 H GLY 34 -4.118 -3.741 2.185 2 HA3 GLY 34 HA2 GLY 34 -6.102 -2.893 1.383 3 HA2 GLY 34 HA3 GLY 34 -6.743 -4.447 1.892 No H/Q in entry = 3 In of MODEL 5 1 H ARG 35 H ARG 35 -5.672 -1.466 3.548 2 HA ARG 35 HA ARG 35 -8.329 -1.050 4.599 3 HB2 ARG 35 HB2 ARG 35 -6.028 -1.848 6.370 4 HB3 ARG 35 HB3 ARG 35 -7.427 -0.976 6.982 5 HG2 ARG 35 HG2 ARG 35 -8.823 -2.870 5.995 6 HG3 ARG 35 HG3 ARG 35 -7.299 -3.750 5.854 7 HD2 ARG 35 HD2 ARG 35 -8.064 -4.443 7.919 8 HD3 ARG 35 HD3 ARG 35 -6.998 -3.107 8.352 9 HE ARG 35 HE ARG 35 -8.811 -2.021 9.197 10 HH11 ARG 35 HH11 ARG 35 -9.940 -4.408 6.914 11 HH12 ARG 35 HH12 ARG 35 -11.614 -4.115 7.246 12 HH21 ARG 35 HH21 ARG 35 -11.013 -1.635 9.635 13 HH22 ARG 35 HH22 ARG 35 -12.224 -2.541 8.790 No H/Q in entry = 13 In of MODEL 5 1 H SER 36 H SER 36 -4.919 -0.130 4.816 2 HA SER 36 HA SER 36 -5.739 2.680 4.620 3 HB2 SER 36 HB2 SER 36 -5.293 2.292 6.986 4 HB3 SER 36 HB3 SER 36 -3.723 1.589 6.598 5 HG SER 36 HG SER 36 -2.970 3.538 6.655 No H/Q in entry = 5 In of MODEL 5 1 H CYS 37 H CYS 37 -4.047 4.110 3.849 2 HA CYS 37 HA CYS 37 -2.557 2.935 1.723 3 HB2 CYS 37 HB2 CYS 37 -2.768 5.727 2.824 4 HB3 CYS 37 HB3 CYS 37 -1.624 5.331 1.547 No H/Q in entry = 4 In of MODEL 5 1 H GLU 38 H GLU 38 -1.845 3.810 5.000 2 HA GLU 38 HA GLU 38 0.965 4.030 4.781 3 HB2 GLU 38 HB2 GLU 38 -0.783 4.535 6.759 4 HB3 GLU 38 HB3 GLU 38 -0.193 2.969 7.298 5 HG2 GLU 38 HG2 GLU 38 1.869 4.906 6.487 6 HG3 GLU 38 HG3 GLU 38 0.954 5.309 7.939 No H/Q in entry = 6 In of MODEL 5 1 H CYS 39 H CYS 39 1.839 2.356 3.605 2 HA CYS 39 HA CYS 39 1.238 -0.358 3.881 3 HB2 CYS 39 HB2 CYS 39 3.139 1.236 2.453 4 HB3 CYS 39 HB3 CYS 39 3.981 -0.129 3.179 No H/Q in entry = 4 In of MODEL 5 1 HA PRO 40 HA PRO 40 3.008 -1.892 7.600 2 HB2 PRO 40 HB2 PRO 40 4.604 -3.772 5.925 3 HB3 PRO 40 HB3 PRO 40 3.541 -4.111 7.295 4 HG2 PRO 40 HG2 PRO 40 2.748 -4.625 4.808 5 HG3 PRO 40 HG3 PRO 40 1.616 -3.972 6.007 6 HD2 PRO 40 HD2 PRO 40 2.971 -2.598 3.730 7 HD3 PRO 40 HD3 PRO 40 1.344 -2.347 4.396 No H/Q in entry = 7 In of MODEL 5 1 H SER 41 H SER 41 4.828 -1.679 8.875 2 HA SER 41 HA SER 41 6.958 -0.071 7.761 3 HB2 SER 41 HB2 SER 41 7.732 0.106 10.103 4 HB3 SER 41 HB3 SER 41 6.028 0.528 9.943 5 HG SER 41 HG SER 41 7.217 -1.661 11.183 No H/Q in entry = 5 In of MODEL 5 1 H TYR 42 H TYR 42 6.480 -3.341 8.894 2 HA TYR 42 HA TYR 42 9.333 -3.917 8.497 3 HB2 TYR 42 HB2 TYR 42 8.859 -6.040 9.693 4 HB3 TYR 42 HB3 TYR 42 8.488 -4.616 10.660 5 HD1 TYR 42 HD1 TYR 42 6.909 -7.185 8.479 6 HD2 TYR 42 HD2 TYR 42 6.370 -4.362 11.616 7 HE1 TYR 42 HE1 TYR 42 4.633 -8.040 8.849 8 HE2 TYR 42 HE2 TYR 42 4.093 -5.210 11.995 9 HH TYR 42 HH TYR 42 2.356 -6.417 10.815 No H/Q in entry = 9 In of MODEL 5 1 HA PRO 43 HA PRO 43 8.825 -6.027 4.671 2 HB2 PRO 43 HB2 PRO 43 10.276 -8.301 5.942 3 HB3 PRO 43 HB3 PRO 43 10.614 -7.456 4.427 4 HG2 PRO 43 HG2 PRO 43 12.098 -7.004 6.589 5 HG3 PRO 43 HG3 PRO 43 11.655 -5.679 5.496 6 HD2 PRO 43 HD2 PRO 43 10.560 -6.367 8.186 7 HD3 PRO 43 HD3 PRO 43 10.824 -4.775 7.445 No H/Q in entry = 7 In of MODEL 5 1 H GLY 44 H GLY 44 7.059 -7.025 3.947 2 HA3 GLY 44 HA2 GLY 44 5.407 -8.619 3.717 3 HA2 GLY 44 HA3 GLY 44 6.226 -9.577 4.941 No H/Q in entry = 3 In of MODEL 6 1 H1 ALA 1 H1 ALA 1 -15.711 10.443 5.503 2 H2 ALA 1 H3 ALA 1 -15.546 11.396 6.919 3 H3 ALA 1 H2 ALA 1 -16.707 11.823 5.729 4 HA ALA 1 HA ALA 1 -15.089 12.412 4.203 5 HB1 ALA 1 HB1 ALA 1 -14.903 13.492 6.950 6 HB2 ALA 1 HB2 ALA 1 -15.326 14.296 5.439 7 HB3 ALA 1 HB3 ALA 1 -13.636 13.964 5.817 No H/Q in entry = 7 In of MODEL 6 1 H MET 2 H MET 2 -13.981 10.418 3.646 2 HA MET 2 HA MET 2 -11.497 9.885 5.082 3 HB2 MET 2 HB2 MET 2 -12.788 8.441 2.760 4 HB3 MET 2 HB3 MET 2 -11.321 7.925 3.581 5 HG2 MET 2 HG2 MET 2 -12.549 7.593 5.637 6 HG3 MET 2 HG3 MET 2 -14.021 8.201 4.881 7 HE2 MET 2 HE1 MET 2 -11.843 4.307 4.409 8 HE1 MET 2 HE2 MET 2 -11.143 5.924 4.493 9 HE3 MET 2 HE3 MET 2 -11.597 5.239 2.932 No H/Q in entry = 9 In of MODEL 6 1 H ASP 3 H ASP 3 -12.622 10.889 1.884 2 HA ASP 3 HA ASP 3 -11.577 11.926 0.151 3 HB2 ASP 3 HB2 ASP 3 -9.549 12.675 2.269 4 HB3 ASP 3 HB3 ASP 3 -9.696 13.420 0.679 No H/Q in entry = 4 In of MODEL 6 1 H CYS 4 H CYS 4 -9.627 11.885 -1.242 2 HA CYS 4 HA CYS 4 -8.665 9.257 -1.546 3 HB2 CYS 4 HB2 CYS 4 -7.571 11.813 -2.739 4 HB3 CYS 4 HB3 CYS 4 -7.233 10.183 -3.310 No H/Q in entry = 4 In of MODEL 6 1 H THR 5 H THR 5 -7.346 8.312 -0.131 2 HA THR 5 HA THR 5 -5.423 9.796 1.406 3 HB THR 5 HB THR 5 -5.529 6.797 1.212 4 HG1 THR 5 HG1 THR 5 -7.284 8.502 2.637 5 HG23 THR 5 HG21 THR 5 -4.898 6.831 3.520 6 HG22 THR 5 HG22 THR 5 -5.031 8.589 3.574 7 HG21 THR 5 HG23 THR 5 -3.769 7.829 2.603 No H/Q in entry = 7 In of MODEL 6 1 H THR 6 H THR 6 -4.410 10.602 -0.670 2 HA THR 6 HA THR 6 -2.991 9.107 -2.475 3 HB THR 6 HB THR 6 -1.309 11.170 -2.266 4 HG1 THR 6 HG1 THR 6 -1.999 12.178 -0.494 5 HG22 THR 6 HG21 THR 6 -3.709 12.355 -3.215 6 HG21 THR 6 HG22 THR 6 -3.654 10.674 -3.747 7 HG23 THR 6 HG23 THR 6 -2.322 11.765 -4.131 No H/Q in entry = 7 In of MODEL 6 1 H GLY 7 H GLY 7 -1.531 7.568 -2.215 2 HA3 GLY 7 HA2 GLY 7 0.860 7.956 -0.732 3 HA2 GLY 7 HA3 GLY 7 -0.239 6.904 0.149 No H/Q in entry = 3 In of MODEL 6 1 HA PRO 8 HA PRO 8 2.313 4.457 -2.981 2 HB2 PRO 8 HB2 PRO 8 3.527 2.808 -1.195 3 HB3 PRO 8 HB3 PRO 8 4.213 4.358 -1.695 4 HG2 PRO 8 HG2 PRO 8 2.666 3.680 0.776 5 HG3 PRO 8 HG3 PRO 8 4.122 4.678 0.606 6 HD2 PRO 8 HD2 PRO 8 1.648 5.747 0.852 7 HD3 PRO 8 HD3 PRO 8 2.929 6.520 -0.103 No H/Q in entry = 7 In of MODEL 6 1 H CYS 9 H CYS 9 0.310 3.679 -0.222 2 HA CYS 9 HA CYS 9 -0.341 1.061 -1.368 3 HB2 CYS 9 HB2 CYS 9 -0.216 2.134 1.324 4 HB3 CYS 9 HB3 CYS 9 -1.767 1.361 1.018 No H/Q in entry = 4 In of MODEL 6 1 H CYS 10 H CYS 10 -1.255 3.574 -2.548 2 HA CYS 10 HA CYS 10 -4.156 3.121 -2.317 3 HB2 CYS 10 HB2 CYS 10 -2.787 5.476 -1.637 4 HB3 CYS 10 HB3 CYS 10 -3.535 5.808 -3.195 No H/Q in entry = 4 In of MODEL 6 1 H ARG 11 H ARG 11 -5.379 3.700 -4.253 2 HA ARG 11 HA ARG 11 -3.759 3.454 -6.703 3 HB2 ARG 11 HB2 ARG 11 -6.058 1.907 -5.745 4 HB3 ARG 11 HB3 ARG 11 -6.238 2.482 -7.397 5 HG2 ARG 11 HG2 ARG 11 -4.353 1.306 -8.133 6 HG3 ARG 11 HG3 ARG 11 -3.766 1.050 -6.489 7 HD2 ARG 11 HD2 ARG 11 -4.652 -1.013 -6.931 8 HD3 ARG 11 HD3 ARG 11 -6.054 -0.215 -6.219 9 HE ARG 11 HE ARG 11 -7.117 -0.412 -8.225 10 HH11 ARG 11 HH11 ARG 11 -3.683 -0.723 -8.769 11 HH12 ARG 11 HH12 ARG 11 -3.858 -1.117 -10.446 12 HH21 ARG 11 HH21 ARG 11 -7.348 -0.931 -10.431 13 HH22 ARG 11 HH22 ARG 11 -5.938 -1.235 -11.390 No H/Q in entry = 13 In of MODEL 6 1 H GLN 12 H GLN 12 -3.751 5.784 -6.783 2 HA GLN 12 HA GLN 12 -4.444 7.729 -7.744 3 HB2 GLN 12 HB2 GLN 12 -5.596 5.984 -9.338 4 HB3 GLN 12 HB3 GLN 12 -7.066 6.539 -8.548 5 HG2 GLN 12 HG2 GLN 12 -5.210 8.595 -9.602 6 HG3 GLN 12 HG3 GLN 12 -6.139 7.648 -10.763 7 HE21 GLN 12 HE21 GLN 12 -8.148 8.259 -11.187 8 HE22 GLN 12 HE22 GLN 12 -9.063 9.408 -10.278 No H/Q in entry = 8 In of MODEL 6 1 H CYS 13 H CYS 13 -7.421 6.195 -6.560 2 HA CYS 13 HA CYS 13 -7.636 8.121 -4.416 3 HB2 CYS 13 HB2 CYS 13 -9.265 8.289 -6.882 4 HB3 CYS 13 HB3 CYS 13 -10.146 8.449 -5.367 No H/Q in entry = 4 In of MODEL 6 1 H LYS 14 H LYS 14 -7.431 5.192 -4.783 2 HA LYS 14 HA LYS 14 -9.633 4.475 -3.025 3 HB2 LYS 14 HB2 LYS 14 -10.305 4.017 -5.449 4 HB3 LYS 14 HB3 LYS 14 -9.070 2.765 -5.441 5 HG2 LYS 14 HG2 LYS 14 -10.252 1.780 -3.443 6 HG3 LYS 14 HG3 LYS 14 -11.566 2.909 -3.777 7 HD2 LYS 14 HD2 LYS 14 -12.153 1.856 -5.738 8 HD3 LYS 14 HD3 LYS 14 -10.539 1.186 -5.984 9 HE2 LYS 14 HE2 LYS 14 -11.048 -0.193 -3.857 10 HE3 LYS 14 HE3 LYS 14 -12.729 0.230 -4.178 11 HZ2 LYS 14 HZ1 LYS 14 -10.890 -1.384 -5.831 12 HZ1 LYS 14 HZ2 LYS 14 -12.262 -0.662 -6.508 13 HZ3 LYS 14 HZ3 LYS 14 -12.430 -1.788 -5.257 No H/Q in entry = 13 In of MODEL 6 1 H LEU 15 H LEU 15 -9.100 2.917 -1.565 2 HA LEU 15 HA LEU 15 -6.443 2.411 -0.970 3 HB2 LEU 15 HB2 LEU 15 -9.028 1.180 -0.150 4 HB3 LEU 15 HB3 LEU 15 -7.543 0.352 0.282 5 HG LEU 15 HG LEU 15 -7.790 3.250 0.939 6 HD11 LEU 15 HD11 LEU 15 -9.279 1.016 2.262 7 HD13 LEU 15 HD12 LEU 15 -9.843 2.629 1.824 8 HD12 LEU 15 HD13 LEU 15 -8.741 2.419 3.185 9 HD22 LEU 15 HD21 LEU 15 -6.385 2.621 2.800 10 HD21 LEU 15 HD22 LEU 15 -5.693 2.000 1.301 11 HD23 LEU 15 HD23 LEU 15 -6.555 0.914 2.390 No H/Q in entry = 11 In of MODEL 6 1 H LYS 16 H LYS 16 -4.955 1.172 -1.877 2 HA LYS 16 HA LYS 16 -5.384 -0.429 -4.112 3 HB2 LYS 16 HB2 LYS 16 -3.183 0.505 -2.777 4 HB3 LYS 16 HB3 LYS 16 -3.088 -1.220 -2.452 5 HG2 LYS 16 HG2 LYS 16 -2.549 -1.723 -4.573 6 HG3 LYS 16 HG3 LYS 16 -3.635 -0.508 -5.249 7 HD2 LYS 16 HD2 LYS 16 -1.958 1.222 -4.438 8 HD3 LYS 16 HD3 LYS 16 -0.854 -0.128 -4.166 9 HE2 LYS 16 HE2 LYS 16 -1.673 -0.654 -6.687 10 HE3 LYS 16 HE3 LYS 16 -1.761 1.107 -6.681 11 HZ3 LYS 16 HZ1 LYS 16 0.518 1.260 -6.127 12 HZ2 LYS 16 HZ2 LYS 16 0.417 0.143 -7.393 13 HZ1 LYS 16 HZ3 LYS 16 0.639 -0.397 -5.805 No H/Q in entry = 13 In of MODEL 6 1 HA PRO 17 HA PRO 17 -7.027 -4.309 -2.840 2 HB2 PRO 17 HB2 PRO 17 -4.718 -5.553 -4.260 3 HB3 PRO 17 HB3 PRO 17 -6.448 -5.874 -4.428 4 HG2 PRO 17 HG2 PRO 17 -5.150 -4.459 -6.270 5 HG3 PRO 17 HG3 PRO 17 -6.796 -4.019 -5.778 6 HD2 PRO 17 HD2 PRO 17 -4.198 -2.734 -5.074 7 HD3 PRO 17 HD3 PRO 17 -5.788 -1.993 -5.347 No H/Q in entry = 7 In of MODEL 6 1 H ALA 18 H ALA 18 -6.851 -5.468 -1.020 2 HA ALA 18 HA ALA 18 -4.723 -5.166 0.766 3 HB2 ALA 18 HB1 ALA 18 -6.397 -7.601 0.999 4 HB1 ALA 18 HB2 ALA 18 -7.223 -6.043 1.037 5 HB3 ALA 18 HB3 ALA 18 -5.961 -6.401 2.216 No H/Q in entry = 5 In of MODEL 6 1 H GLY 19 H GLY 19 -2.727 -5.941 0.627 2 HA3 GLY 19 HA2 GLY 19 -1.241 -7.820 0.706 3 HA2 GLY 19 HA3 GLY 19 -2.354 -8.698 -0.331 No H/Q in entry = 3 In of MODEL 6 1 H THR 20 H THR 20 -1.537 -5.397 -1.046 2 HA THR 20 HA THR 20 0.030 -6.343 -3.353 3 HB THR 20 HB THR 20 -1.558 -3.787 -3.051 4 HG1 THR 20 HG1 THR 20 -2.900 -4.788 -4.621 5 HG23 THR 20 HG21 THR 20 -0.749 -3.029 -4.973 6 HG22 THR 20 HG22 THR 20 -0.849 -4.615 -5.739 7 HG21 THR 20 HG23 THR 20 0.553 -4.199 -4.752 No H/Q in entry = 7 In of MODEL 6 1 H THR 21 H THR 21 2.135 -6.101 -3.020 2 HA THR 21 HA THR 21 3.355 -4.530 -1.090 3 HB THR 21 HB THR 21 4.636 -6.263 -2.051 4 HG1 THR 21 HG1 THR 21 5.719 -3.909 -3.192 5 HG23 THR 21 HG21 THR 21 4.578 -6.884 -4.168 6 HG22 THR 21 HG22 THR 21 5.140 -5.300 -4.703 7 HG21 THR 21 HG23 THR 21 3.417 -5.589 -4.463 No H/Q in entry = 7 In of MODEL 6 1 H CYS 22 H CYS 22 4.641 -2.607 -1.259 2 HA CYS 22 HA CYS 22 3.548 -0.712 -3.225 3 HB2 CYS 22 HB2 CYS 22 4.358 1.035 -1.584 4 HB3 CYS 22 HB3 CYS 22 3.042 0.015 -1.014 No H/Q in entry = 4 In of MODEL 6 1 H TRP 23 H TRP 23 6.537 -1.814 -1.698 2 HA TRP 23 HA TRP 23 8.101 -0.222 -3.591 3 HB2 TRP 23 HB2 TRP 23 8.747 -0.059 -1.236 4 HB3 TRP 23 HB3 TRP 23 8.981 -1.802 -1.167 5 HD1 TRP 23 HD1 TRP 23 10.262 0.104 -4.206 6 HE1 TRP 23 HE1 TRP 23 12.836 0.082 -4.179 7 HE3 TRP 23 HE3 TRP 23 11.009 -1.909 0.434 8 HZ2 TRP 23 HZ2 TRP 23 14.908 -0.688 -2.424 9 HZ3 TRP 23 HZ3 TRP 23 13.317 -2.256 1.211 10 HH2 TRP 23 HH2 TRP 23 15.225 -1.658 -0.189 No H/Q in entry = 10 In of MODEL 6 1 H ARG 24 H ARG 24 8.672 -3.426 -2.188 2 HA ARG 24 HA ARG 24 9.362 -5.391 -3.103 3 HB2 ARG 24 HB2 ARG 24 7.092 -4.746 -4.396 4 HB3 ARG 24 HB3 ARG 24 8.201 -4.776 -5.760 5 HG2 ARG 24 HG2 ARG 24 8.907 -7.082 -4.719 6 HG3 ARG 24 HG3 ARG 24 7.299 -6.992 -3.997 7 HD2 ARG 24 HD2 ARG 24 6.639 -7.945 -5.923 8 HD3 ARG 24 HD3 ARG 24 6.747 -6.304 -6.557 9 HE ARG 24 HE ARG 24 9.244 -7.263 -6.927 10 HH11 ARG 24 HH11 ARG 24 6.083 -8.482 -7.765 11 HH12 ARG 24 HH12 ARG 24 6.643 -9.320 -9.173 12 HH21 ARG 24 HH21 ARG 24 9.981 -8.364 -8.779 13 HH22 ARG 24 HH22 ARG 24 8.855 -9.253 -9.749 No H/Q in entry = 13 In of MODEL 6 1 H THR 25 H THR 25 11.518 -5.394 -3.323 2 HA THR 25 HA THR 25 12.666 -4.108 -5.711 3 HB THR 25 HB THR 25 14.442 -4.899 -3.473 4 HG1 THR 25 HG1 THR 25 13.688 -3.503 -2.081 5 HG23 THR 25 HG21 THR 25 15.822 -3.412 -4.357 6 HG22 THR 25 HG22 THR 25 14.578 -2.162 -4.381 7 HG21 THR 25 HG23 THR 25 14.702 -3.309 -5.715 No H/Q in entry = 7 In of MODEL 6 1 H SER 26 H SER 26 12.614 -7.013 -3.739 2 HA SER 26 HA SER 26 13.069 -8.749 -5.880 3 HB2 SER 26 HB2 SER 26 15.397 -9.551 -5.038 4 HB3 SER 26 HB3 SER 26 15.316 -8.132 -6.082 5 HG SER 26 HG SER 26 15.891 -6.884 -4.458 No H/Q in entry = 5 In of MODEL 6 1 H VAL 27 H VAL 27 13.520 -8.205 -2.431 2 HA VAL 27 HA VAL 27 11.980 -10.585 -1.845 3 HB VAL 27 HB VAL 27 14.276 -11.467 -2.003 4 HG13 VAL 27 HG11 VAL 27 16.077 -10.643 -0.875 5 HG12 VAL 27 HG12 VAL 27 15.100 -10.008 0.449 6 HG11 VAL 27 HG13 VAL 27 15.168 -9.146 -1.089 7 HG21 VAL 27 HG21 VAL 27 12.450 -12.091 -0.179 8 HG23 VAL 27 HG22 VAL 27 13.718 -11.531 0.911 9 HG22 VAL 27 HG23 VAL 27 14.040 -12.853 -0.212 No H/Q in entry = 9 In of MODEL 6 1 H SER 28 H SER 28 11.276 -7.967 -1.459 2 HA SER 28 HA SER 28 11.140 -7.846 1.459 3 HB2 SER 28 HB2 SER 28 12.917 -6.234 0.221 4 HB3 SER 28 HB3 SER 28 11.476 -5.223 0.117 5 HG SER 28 HG SER 28 12.735 -4.922 2.056 No H/Q in entry = 5 In of MODEL 6 1 H SER 29 H SER 29 9.246 -8.661 -0.551 2 HA SER 29 HA SER 29 7.383 -6.613 -1.120 3 HB2 SER 29 HB2 SER 29 6.807 -9.572 -0.861 4 HB3 SER 29 HB3 SER 29 5.882 -8.384 -1.779 5 HG SER 29 HG SER 29 7.438 -9.745 -2.976 No H/Q in entry = 5 In of MODEL 6 1 H HIS 30 H HIS 30 7.111 -5.479 0.848 2 HA HIS 30 HA HIS 30 6.297 -6.617 3.273 3 HB2 HIS 30 HB2 HIS 30 5.765 -3.854 2.163 4 HB3 HIS 30 HB3 HIS 30 5.490 -4.328 3.836 5 HD1 HIS 30 HD1 HIS 30 7.296 -2.184 3.958 6 HD2 HIS 30 HD2 HIS 30 8.718 -5.924 2.839 7 HE1 HIS 30 HE1 HIS 30 9.779 -2.104 4.349 8 HE2 HIS 30 HE2 HIS 30 10.605 -4.406 3.746 No H/Q in entry = 8 In of MODEL 6 1 H TYR 31 H TYR 31 4.483 -5.652 0.438 2 HA TYR 31 HA TYR 31 2.329 -5.994 -0.199 3 HB2 TYR 31 HB2 TYR 31 2.631 -8.079 1.943 4 HB3 TYR 31 HB3 TYR 31 1.076 -7.823 1.159 5 HD1 TYR 31 HD1 TYR 31 1.569 -7.475 -1.594 6 HD2 TYR 31 HD2 TYR 31 3.683 -9.959 1.137 7 HE1 TYR 31 HE1 TYR 31 2.268 -8.920 -3.458 8 HE2 TYR 31 HE2 TYR 31 4.389 -11.410 -0.719 9 HH TYR 31 HH TYR 31 3.577 -11.978 -3.023 No H/Q in entry = 9 In of MODEL 6 1 H CYS 32 H CYS 32 0.442 -4.945 0.124 2 HA CYS 32 HA CYS 32 0.199 -3.321 2.482 3 HB2 CYS 32 HB2 CYS 32 -0.484 -2.856 -0.050 4 HB3 CYS 32 HB3 CYS 32 -2.022 -3.508 0.504 No H/Q in entry = 4 In of MODEL 6 1 H THR 33 H THR 33 -2.081 -3.112 3.472 2 HA THR 33 HA THR 33 -3.042 -5.824 4.106 3 HB THR 33 HB THR 33 -2.086 -4.919 6.069 4 HG1 THR 33 HG1 THR 33 -4.835 -4.277 6.280 5 HG22 THR 33 HG21 THR 33 -3.148 -2.665 6.922 6 HG21 THR 33 HG22 THR 33 -3.309 -2.368 5.191 7 HG23 THR 33 HG23 THR 33 -1.720 -2.687 5.888 No H/Q in entry = 7 In of MODEL 6 1 H GLY 34 H GLY 34 -3.898 -3.485 2.146 2 HA3 GLY 34 HA2 GLY 34 -5.872 -2.713 1.269 3 HA2 GLY 34 HA3 GLY 34 -6.575 -4.186 1.916 No H/Q in entry = 3 In of MODEL 6 1 H ARG 35 H ARG 35 -5.098 -1.888 4.061 2 HA ARG 35 HA ARG 35 -7.772 -1.185 5.064 3 HB2 ARG 35 HB2 ARG 35 -5.170 -1.720 6.401 4 HB3 ARG 35 HB3 ARG 35 -6.223 -0.514 7.128 5 HG2 ARG 35 HG2 ARG 35 -8.017 -2.444 6.804 6 HG3 ARG 35 HG3 ARG 35 -6.566 -3.445 6.898 7 HD2 ARG 35 HD2 ARG 35 -6.114 -1.797 8.967 8 HD3 ARG 35 HD3 ARG 35 -7.877 -1.791 8.968 9 HE ARG 35 HE ARG 35 -6.148 -3.965 9.704 10 HH11 ARG 35 HH11 ARG 35 -9.330 -3.103 8.560 11 HH12 ARG 35 HH12 ARG 35 -10.072 -4.551 9.153 12 HH21 ARG 35 HH21 ARG 35 -7.122 -5.870 10.484 13 HH22 ARG 35 HH22 ARG 35 -8.819 -6.122 10.246 No H/Q in entry = 13 In of MODEL 6 1 H SER 36 H SER 36 -4.527 0.233 5.261 2 HA SER 36 HA SER 36 -5.723 2.856 4.664 3 HB2 SER 36 HB2 SER 36 -4.501 2.452 6.893 4 HB3 SER 36 HB3 SER 36 -3.021 2.439 5.935 5 HG SER 36 HG SER 36 -4.760 4.544 6.513 No H/Q in entry = 5 In of MODEL 6 1 H CYS 37 H CYS 37 -4.031 4.402 3.653 2 HA CYS 37 HA CYS 37 -2.837 2.985 1.373 3 HB2 CYS 37 HB2 CYS 37 -3.878 5.797 1.681 4 HB3 CYS 37 HB3 CYS 37 -2.886 5.307 0.312 No H/Q in entry = 4 In of MODEL 6 1 H GLU 38 H GLU 38 -1.698 3.601 4.141 2 HA GLU 38 HA GLU 38 0.712 5.039 3.243 3 HB2 GLU 38 HB2 GLU 38 -0.754 5.903 5.225 4 HB3 GLU 38 HB3 GLU 38 0.030 4.618 6.133 5 HG2 GLU 38 HG2 GLU 38 1.421 6.867 4.697 6 HG3 GLU 38 HG3 GLU 38 1.163 6.746 6.437 No H/Q in entry = 6 In of MODEL 6 1 H CYS 39 H CYS 39 1.583 3.108 2.339 2 HA CYS 39 HA CYS 39 1.892 0.648 3.504 3 HB2 CYS 39 HB2 CYS 39 2.695 1.631 1.190 4 HB3 CYS 39 HB3 CYS 39 4.226 1.806 2.040 No H/Q in entry = 4 In of MODEL 6 1 HA PRO 40 HA PRO 40 4.348 1.953 7.091 2 HB2 PRO 40 HB2 PRO 40 4.080 -0.379 8.452 3 HB3 PRO 40 HB3 PRO 40 2.824 0.864 8.426 4 HG2 PRO 40 HG2 PRO 40 3.030 -1.654 6.819 5 HG3 PRO 40 HG3 PRO 40 1.615 -0.957 7.630 6 HD2 PRO 40 HD2 PRO 40 2.043 -0.693 4.971 7 HD3 PRO 40 HD3 PRO 40 1.233 0.558 5.935 No H/Q in entry = 7 In of MODEL 6 1 H SER 41 H SER 41 6.153 0.736 8.328 2 HA SER 41 HA SER 41 7.966 -0.351 6.313 3 HB2 SER 41 HB2 SER 41 8.674 0.359 9.159 4 HB3 SER 41 HB3 SER 41 9.749 0.235 7.767 5 HG SER 41 HG SER 41 8.783 2.411 8.625 No H/Q in entry = 5 In of MODEL 6 1 H TYR 42 H TYR 42 6.003 -2.139 6.954 2 HA TYR 42 HA TYR 42 6.945 -3.937 9.013 3 HB2 TYR 42 HB2 TYR 42 4.595 -3.841 7.172 4 HB3 TYR 42 HB3 TYR 42 5.050 -5.392 7.870 5 HD1 TYR 42 HD1 TYR 42 5.110 -1.970 9.353 6 HD2 TYR 42 HD2 TYR 42 3.439 -5.881 9.470 7 HE1 TYR 42 HE1 TYR 42 3.906 -1.387 11.416 8 HE2 TYR 42 HE2 TYR 42 2.229 -5.309 11.533 9 HH TYR 42 HH TYR 42 1.441 -3.377 12.731 No H/Q in entry = 9 In of MODEL 6 1 HA PRO 43 HA PRO 43 9.411 -6.610 6.530 2 HB2 PRO 43 HB2 PRO 43 8.762 -9.082 7.441 3 HB3 PRO 43 HB3 PRO 43 9.718 -7.933 8.385 4 HG2 PRO 43 HG2 PRO 43 6.798 -8.571 8.569 5 HG3 PRO 43 HG3 PRO 43 7.977 -8.337 9.874 6 HD2 PRO 43 HD2 PRO 43 6.238 -6.404 9.118 7 HD3 PRO 43 HD3 PRO 43 7.862 -6.038 9.736 No H/Q in entry = 7 In of MODEL 6 1 H GLY 44 H GLY 44 9.290 -8.703 5.160 2 HA3 GLY 44 HA2 GLY 44 6.831 -9.600 4.119 3 HA2 GLY 44 HA3 GLY 44 7.441 -8.310 3.093 No H/Q in entry = 3 In of MODEL 7 1 H1 ALA 1 H2 ALA 1 -11.904 17.845 1.628 2 H2 ALA 1 H1 ALA 1 -13.590 17.701 1.918 3 H3 ALA 1 H3 ALA 1 -12.507 17.877 3.235 4 HA ALA 1 HA ALA 1 -11.599 15.791 2.918 5 HB2 ALA 1 HB1 ALA 1 -13.514 14.357 3.247 6 HB1 ALA 1 HB2 ALA 1 -14.580 15.564 2.528 7 HB3 ALA 1 HB3 ALA 1 -13.782 15.896 4.065 No H/Q in entry = 7 In of MODEL 7 1 H MET 2 H MET 2 -10.751 14.380 1.528 2 HA MET 2 HA MET 2 -11.695 14.446 -1.249 3 HB2 MET 2 HB2 MET 2 -9.087 13.501 -0.050 4 HB3 MET 2 HB3 MET 2 -9.497 13.355 -1.753 5 HG2 MET 2 HG2 MET 2 -9.611 15.750 -1.978 6 HG3 MET 2 HG3 MET 2 -9.345 15.955 -0.248 7 HE1 MET 2 HE1 MET 2 -7.939 15.703 -3.665 8 HE3 MET 2 HE2 MET 2 -6.251 16.117 -3.366 9 HE2 MET 2 HE3 MET 2 -7.531 17.222 -2.866 No H/Q in entry = 9 In of MODEL 7 1 H ASP 3 H ASP 3 -11.005 12.259 1.423 2 HA ASP 3 HA ASP 3 -11.600 10.103 1.833 3 HB2 ASP 3 HB2 ASP 3 -13.650 10.580 -0.342 4 HB3 ASP 3 HB3 ASP 3 -13.685 9.285 0.851 No H/Q in entry = 4 In of MODEL 7 1 H CYS 4 H CYS 4 -9.544 10.682 -0.138 2 HA CYS 4 HA CYS 4 -9.822 8.381 -1.947 3 HB2 CYS 4 HB2 CYS 4 -8.500 11.009 -2.173 4 HB3 CYS 4 HB3 CYS 4 -7.585 9.653 -2.824 No H/Q in entry = 4 In of MODEL 7 1 H THR 5 H THR 5 -8.332 9.337 0.918 2 HA THR 5 HA THR 5 -6.532 8.608 2.125 3 HB THR 5 HB THR 5 -7.966 6.762 2.529 4 HG1 THR 5 HG1 THR 5 -6.055 6.120 3.262 5 HG23 THR 5 HG21 THR 5 -8.731 6.215 0.318 6 HG22 THR 5 HG22 THR 5 -8.058 4.777 1.085 7 HG21 THR 5 HG23 THR 5 -7.125 5.645 -0.133 No H/Q in entry = 7 In of MODEL 7 1 H THR 6 H THR 6 -4.830 9.633 1.059 2 HA THR 6 HA THR 6 -3.525 8.388 -1.184 3 HB THR 6 HB THR 6 -1.750 10.239 -0.483 4 HG1 THR 6 HG1 THR 6 -2.519 11.754 0.808 5 HG23 THR 6 HG21 THR 6 -2.545 11.425 -2.184 6 HG22 THR 6 HG22 THR 6 -4.126 11.621 -1.427 7 HG21 THR 6 HG23 THR 6 -3.759 10.155 -2.336 No H/Q in entry = 7 In of MODEL 7 1 H GLY 7 H GLY 7 -1.153 7.935 -1.124 2 HA3 GLY 7 HA2 GLY 7 0.637 7.523 0.707 3 HA2 GLY 7 HA3 GLY 7 -0.554 6.371 1.291 No H/Q in entry = 3 In of MODEL 7 1 HA PRO 8 HA PRO 8 2.291 4.401 -1.923 2 HB2 PRO 8 HB2 PRO 8 3.503 2.599 -0.306 3 HB3 PRO 8 HB3 PRO 8 4.125 4.237 -0.542 4 HG2 PRO 8 HG2 PRO 8 2.483 3.141 1.710 5 HG3 PRO 8 HG3 PRO 8 3.892 4.217 1.773 6 HD2 PRO 8 HD2 PRO 8 1.344 5.121 2.000 7 HD3 PRO 8 HD3 PRO 8 2.643 6.087 1.273 No H/Q in entry = 7 In of MODEL 7 1 H CYS 9 H CYS 9 0.203 3.214 0.621 2 HA CYS 9 HA CYS 9 -0.229 0.690 -0.780 3 HB2 CYS 9 HB2 CYS 9 -0.465 1.598 1.958 4 HB3 CYS 9 HB3 CYS 9 -1.950 0.813 1.434 No H/Q in entry = 4 In of MODEL 7 1 H CYS 10 H CYS 10 -1.076 2.789 -2.290 2 HA CYS 10 HA CYS 10 -4.008 2.548 -2.125 3 HB2 CYS 10 HB2 CYS 10 -2.629 4.974 -3.258 4 HB3 CYS 10 HB3 CYS 10 -4.311 4.799 -2.773 No H/Q in entry = 4 In of MODEL 7 1 H ARG 11 H ARG 11 -5.096 2.893 -4.242 2 HA ARG 11 HA ARG 11 -3.611 1.495 -6.322 3 HB2 ARG 11 HB2 ARG 11 -6.113 1.102 -5.442 4 HB3 ARG 11 HB3 ARG 11 -6.449 2.249 -6.730 5 HG2 ARG 11 HG2 ARG 11 -5.925 0.780 -8.366 6 HG3 ARG 11 HG3 ARG 11 -4.670 -0.008 -7.408 7 HD2 ARG 11 HD2 ARG 11 -6.194 -1.677 -7.334 8 HD3 ARG 11 HD3 ARG 11 -6.821 -0.729 -5.987 9 HE ARG 11 HE ARG 11 -8.675 -0.236 -7.238 10 HH11 ARG 11 HH11 ARG 11 -6.201 -1.519 -9.338 11 HH12 ARG 11 HH12 ARG 11 -7.249 -1.631 -10.711 12 HH21 ARG 11 HH21 ARG 11 -10.055 -0.383 -9.043 13 HH22 ARG 11 HH22 ARG 11 -9.437 -0.986 -10.545 No H/Q in entry = 13 In of MODEL 7 1 H GLN 12 H GLN 12 -5.018 4.583 -5.640 2 HA GLN 12 HA GLN 12 -3.525 6.072 -7.392 3 HB2 GLN 12 HB2 GLN 12 -4.538 4.931 -9.266 4 HB3 GLN 12 HB3 GLN 12 -6.150 5.210 -8.624 5 HG2 GLN 12 HG2 GLN 12 -4.553 7.629 -9.093 6 HG3 GLN 12 HG3 GLN 12 -4.975 6.709 -10.536 7 HE21 GLN 12 HE21 GLN 12 -5.882 9.330 -9.809 8 HE22 GLN 12 HE22 GLN 12 -7.602 9.248 -9.660 No H/Q in entry = 8 In of MODEL 7 1 H CYS 13 H CYS 13 -6.571 5.571 -5.795 2 HA CYS 13 HA CYS 13 -6.465 8.147 -4.563 3 HB2 CYS 13 HB2 CYS 13 -7.626 8.242 -7.015 4 HB3 CYS 13 HB3 CYS 13 -9.026 7.875 -6.013 No H/Q in entry = 4 In of MODEL 7 1 H LYS 14 H LYS 14 -6.612 5.338 -3.827 2 HA LYS 14 HA LYS 14 -8.482 5.528 -1.719 3 HB2 LYS 14 HB2 LYS 14 -9.346 4.152 -4.196 4 HB3 LYS 14 HB3 LYS 14 -9.675 3.310 -2.688 5 HG2 LYS 14 HG2 LYS 14 -10.577 5.741 -2.030 6 HG3 LYS 14 HG3 LYS 14 -10.847 5.790 -3.774 7 HD2 LYS 14 HD2 LYS 14 -12.046 3.608 -3.572 8 HD3 LYS 14 HD3 LYS 14 -11.900 3.749 -1.819 9 HE2 LYS 14 HE2 LYS 14 -13.934 4.717 -2.029 10 HE3 LYS 14 HE3 LYS 14 -12.958 6.147 -2.363 11 HZ2 LYS 14 HZ1 LYS 14 -14.480 4.462 -4.229 12 HZ1 LYS 14 HZ2 LYS 14 -13.124 5.300 -4.795 13 HZ3 LYS 14 HZ3 LYS 14 -14.418 6.149 -4.114 No H/Q in entry = 13 In of MODEL 7 1 H LEU 15 H LEU 15 -8.719 3.305 -0.601 2 HA LEU 15 HA LEU 15 -6.164 2.366 0.040 3 HB2 LEU 15 HB2 LEU 15 -8.717 2.074 1.061 4 HB3 LEU 15 HB3 LEU 15 -8.298 0.446 0.565 5 HG LEU 15 HG LEU 15 -6.358 2.003 2.221 6 HD12 LEU 15 HD11 LEU 15 -8.210 0.311 3.729 7 HD11 LEU 15 HD12 LEU 15 -8.935 1.781 3.076 8 HD13 LEU 15 HD13 LEU 15 -7.524 1.886 4.128 9 HD21 LEU 15 HD21 LEU 15 -5.744 -0.175 1.236 10 HD23 LEU 15 HD22 LEU 15 -7.077 -0.924 2.115 11 HD22 LEU 15 HD23 LEU 15 -5.735 -0.198 3.000 No H/Q in entry = 11 In of MODEL 7 1 H LYS 16 H LYS 16 -4.966 0.632 -0.592 2 HA LYS 16 HA LYS 16 -5.640 -0.550 -3.142 3 HB2 LYS 16 HB2 LYS 16 -3.294 0.225 -2.170 4 HB3 LYS 16 HB3 LYS 16 -3.260 -1.428 -1.573 5 HG2 LYS 16 HG2 LYS 16 -3.189 -2.334 -3.694 6 HG3 LYS 16 HG3 LYS 16 -3.884 -0.895 -4.443 7 HD2 LYS 16 HD2 LYS 16 -1.682 0.237 -3.575 8 HD3 LYS 16 HD3 LYS 16 -1.079 -1.422 -3.571 9 HE2 LYS 16 HE2 LYS 16 -2.220 -1.365 -5.998 10 HE3 LYS 16 HE3 LYS 16 -1.798 0.339 -5.835 11 HZ1 LYS 16 HZ1 LYS 16 0.468 -0.797 -5.050 12 HZ3 LYS 16 HZ2 LYS 16 0.151 -0.388 -6.660 13 HZ2 LYS 16 HZ3 LYS 16 -0.073 -1.980 -6.133 No H/Q in entry = 13 In of MODEL 7 1 HA PRO 17 HA PRO 17 -7.525 -4.306 -1.806 2 HB2 PRO 17 HB2 PRO 17 -5.690 -5.641 -3.739 3 HB3 PRO 17 HB3 PRO 17 -7.448 -5.754 -3.593 4 HG2 PRO 17 HG2 PRO 17 -6.339 -4.320 -5.541 5 HG3 PRO 17 HG3 PRO 17 -7.803 -3.755 -4.714 6 HD2 PRO 17 HD2 PRO 17 -4.981 -2.832 -4.420 7 HD3 PRO 17 HD3 PRO 17 -6.489 -1.899 -4.342 No H/Q in entry = 7 In of MODEL 7 1 H ALA 18 H ALA 18 -7.151 -5.860 -0.301 2 HA ALA 18 HA ALA 18 -4.778 -5.854 1.180 3 HB1 ALA 18 HB1 ALA 18 -7.254 -6.757 1.656 4 HB3 ALA 18 HB2 ALA 18 -5.850 -7.251 2.603 5 HB2 ALA 18 HB3 ALA 18 -6.450 -8.288 1.309 No H/Q in entry = 5 In of MODEL 7 1 H GLY 19 H GLY 19 -2.861 -6.480 0.416 2 HA3 GLY 19 HA2 GLY 19 -1.474 -8.473 0.076 3 HA2 GLY 19 HA3 GLY 19 -2.730 -9.071 -0.998 No H/Q in entry = 3 In of MODEL 7 1 H THR 20 H THR 20 -1.881 -5.716 -1.124 2 HA THR 20 HA THR 20 -0.594 -6.190 -3.726 3 HB THR 20 HB THR 20 -1.863 -3.633 -2.733 4 HG1 THR 20 HG1 THR 20 -3.593 -4.246 -4.113 5 HG23 THR 20 HG21 THR 20 -0.422 -3.071 -4.492 6 HG22 THR 20 HG22 THR 20 -2.025 -3.195 -5.217 7 HG21 THR 20 HG23 THR 20 -0.862 -4.505 -5.420 No H/Q in entry = 7 In of MODEL 7 1 H THR 21 H THR 21 1.542 -6.026 -3.693 2 HA THR 21 HA THR 21 3.053 -4.987 -1.587 3 HB THR 21 HB THR 21 4.504 -4.836 -4.081 4 HG1 THR 21 HG1 THR 21 3.112 -7.262 -3.625 5 HG23 THR 21 HG21 THR 21 5.684 -5.351 -2.102 6 HG22 THR 21 HG22 THR 21 5.702 -6.805 -3.101 7 HG21 THR 21 HG23 THR 21 4.604 -6.693 -1.725 No H/Q in entry = 7 In of MODEL 7 1 H CYS 22 H CYS 22 4.285 -3.094 -1.375 2 HA CYS 22 HA CYS 22 3.036 -0.758 -2.541 3 HB2 CYS 22 HB2 CYS 22 5.129 -1.168 -0.414 4 HB3 CYS 22 HB3 CYS 22 4.753 0.433 -1.041 No H/Q in entry = 4 In of MODEL 7 1 H TRP 23 H TRP 23 6.259 -2.241 -2.496 2 HA TRP 23 HA TRP 23 6.829 -1.113 -5.097 3 HB2 TRP 23 HB2 TRP 23 7.515 0.700 -3.569 4 HB3 TRP 23 HB3 TRP 23 8.578 -0.422 -2.725 5 HD1 TRP 23 HD1 TRP 23 8.154 0.673 -6.439 6 HE1 TRP 23 HE1 TRP 23 10.506 1.042 -7.418 7 HE3 TRP 23 HE3 TRP 23 10.943 -0.519 -2.323 8 HZ2 TRP 23 HZ2 TRP 23 13.188 0.852 -6.559 9 HZ3 TRP 23 HZ3 TRP 23 13.395 -0.400 -2.486 10 HH2 TRP 23 HH2 TRP 23 14.493 0.271 -4.561 No H/Q in entry = 10 In of MODEL 7 1 H ARG 24 H ARG 24 6.790 -3.396 -5.553 2 HA ARG 24 HA ARG 24 8.601 -5.213 -4.340 3 HB2 ARG 24 HB2 ARG 24 6.469 -5.742 -5.662 4 HB3 ARG 24 HB3 ARG 24 7.447 -5.513 -7.106 5 HG2 ARG 24 HG2 ARG 24 8.628 -7.430 -6.783 6 HG3 ARG 24 HG3 ARG 24 8.469 -7.365 -5.027 7 HD2 ARG 24 HD2 ARG 24 5.936 -7.773 -5.544 8 HD3 ARG 24 HD3 ARG 24 6.554 -8.394 -7.073 9 HE ARG 24 HE ARG 24 7.873 -9.500 -4.776 10 HH11 ARG 24 HH11 ARG 24 5.111 -9.786 -6.889 11 HH12 ARG 24 HH12 ARG 24 4.874 -11.469 -6.558 12 HH21 ARG 24 HH21 ARG 24 7.564 -11.714 -4.340 13 HH22 ARG 24 HH22 ARG 24 6.267 -12.564 -5.110 No H/Q in entry = 13 In of MODEL 7 1 H THR 25 H THR 25 10.664 -5.713 -4.804 2 HA THR 25 HA THR 25 11.884 -5.103 -7.321 3 HB THR 25 HB THR 25 11.926 -2.872 -6.298 4 HG1 THR 25 HG1 THR 25 13.750 -3.728 -7.554 5 HG22 THR 25 HG21 THR 25 13.471 -2.499 -4.361 6 HG21 THR 25 HG22 THR 25 13.405 -4.238 -4.072 7 HG23 THR 25 HG23 THR 25 11.934 -3.270 -3.971 No H/Q in entry = 7 In of MODEL 7 1 H SER 26 H SER 26 11.496 -7.399 -5.630 2 HA SER 26 HA SER 26 12.676 -9.308 -5.207 3 HB2 SER 26 HB2 SER 26 14.352 -8.218 -6.914 4 HB3 SER 26 HB3 SER 26 15.317 -7.922 -5.468 5 HG SER 26 HG SER 26 15.803 -9.936 -6.467 No H/Q in entry = 5 In of MODEL 7 1 H VAL 27 H VAL 27 14.452 -6.513 -3.927 2 HA VAL 27 HA VAL 27 14.966 -7.860 -1.431 3 HB VAL 27 HB VAL 27 15.973 -5.681 -0.742 4 HG12 VAL 27 HG11 VAL 27 17.084 -6.412 -3.419 5 HG11 VAL 27 HG12 VAL 27 17.110 -7.580 -2.099 6 HG13 VAL 27 HG13 VAL 27 17.932 -6.030 -1.920 7 HG21 VAL 27 HG21 VAL 27 14.456 -4.314 -2.220 8 HG23 VAL 27 HG22 VAL 27 15.466 -4.809 -3.578 9 HG22 VAL 27 HG23 VAL 27 16.162 -3.867 -2.260 No H/Q in entry = 9 In of MODEL 7 1 H SER 28 H SER 28 12.720 -5.474 -2.657 2 HA SER 28 HA SER 28 11.547 -5.202 0.026 3 HB2 SER 28 HB2 SER 28 12.290 -3.148 -1.384 4 HB3 SER 28 HB3 SER 28 10.822 -3.455 -2.311 5 HG SER 28 HG SER 28 10.427 -1.992 -0.619 No H/Q in entry = 5 In of MODEL 7 1 H SER 29 H SER 29 9.343 -5.521 0.347 2 HA SER 29 HA SER 29 7.493 -6.102 -1.700 3 HB2 SER 29 HB2 SER 29 9.015 -8.391 -0.555 4 HB3 SER 29 HB3 SER 29 7.284 -8.613 -0.808 5 HG SER 29 HG SER 29 8.752 -9.152 -2.616 No H/Q in entry = 5 In of MODEL 7 1 H HIS 30 H HIS 30 6.490 -4.555 -0.257 2 HA HIS 30 HA HIS 30 5.475 -5.729 2.240 3 HB2 HIS 30 HB2 HIS 30 5.634 -2.843 1.349 4 HB3 HIS 30 HB3 HIS 30 4.895 -3.381 2.853 5 HD1 HIS 30 HD1 HIS 30 6.410 -3.052 4.766 6 HD2 HIS 30 HD2 HIS 30 8.504 -3.958 1.293 7 HE1 HIS 30 HE1 HIS 30 8.836 -3.051 5.425 8 HE2 HIS 30 HE2 HIS 30 10.089 -3.517 3.289 No H/Q in entry = 8 In of MODEL 7 1 H TYR 31 H TYR 31 3.707 -6.876 1.604 2 HA TYR 31 HA TYR 31 1.825 -5.908 -0.314 3 HB2 TYR 31 HB2 TYR 31 1.582 -8.159 1.692 4 HB3 TYR 31 HB3 TYR 31 0.477 -7.865 0.354 5 HD1 TYR 31 HD1 TYR 31 3.585 -9.365 1.373 6 HD2 TYR 31 HD2 TYR 31 1.344 -8.072 -2.004 7 HE1 TYR 31 HE1 TYR 31 4.997 -10.751 -0.087 8 HE2 TYR 31 HE2 TYR 31 2.749 -9.455 -3.473 9 HH TYR 31 HH TYR 31 4.220 -11.675 -3.058 No H/Q in entry = 9 In of MODEL 7 1 H CYS 32 H CYS 32 -0.083 -4.870 -0.028 2 HA CYS 32 HA CYS 32 -0.487 -3.432 2.397 3 HB2 CYS 32 HB2 CYS 32 -2.205 -3.728 -0.073 4 HB3 CYS 32 HB3 CYS 32 -2.583 -2.644 1.261 No H/Q in entry = 4 In of MODEL 7 1 H THR 33 H THR 33 -2.384 -3.487 3.739 2 HA THR 33 HA THR 33 -3.417 -6.217 4.048 3 HB THR 33 HB THR 33 -3.769 -5.744 6.339 4 HG1 THR 33 HG1 THR 33 -3.228 -3.013 5.812 5 HG21 THR 33 HG21 THR 33 -1.302 -5.760 5.483 6 HG23 THR 33 HG22 THR 33 -1.676 -5.345 7.156 7 HG22 THR 33 HG23 THR 33 -1.339 -4.070 5.985 No H/Q in entry = 7 In of MODEL 7 1 H GLY 34 H GLY 34 -4.392 -3.819 2.304 2 HA3 GLY 34 HA2 GLY 34 -6.403 -2.921 1.646 3 HA2 GLY 34 HA3 GLY 34 -7.061 -4.471 2.148 No H/Q in entry = 3 In of MODEL 7 1 H ARG 35 H ARG 35 -5.524 -2.384 4.466 2 HA ARG 35 HA ARG 35 -8.176 -1.746 5.583 3 HB2 ARG 35 HB2 ARG 35 -6.380 -3.337 6.787 4 HB3 ARG 35 HB3 ARG 35 -5.810 -1.780 7.373 5 HG2 ARG 35 HG2 ARG 35 -7.277 -2.324 9.028 6 HG3 ARG 35 HG3 ARG 35 -8.351 -1.433 7.947 7 HD2 ARG 35 HD2 ARG 35 -9.320 -3.561 8.775 8 HD3 ARG 35 HD3 ARG 35 -9.203 -3.476 7.017 9 HE ARG 35 HE ARG 35 -7.754 -5.242 7.068 10 HH11 ARG 35 HH11 ARG 35 -7.972 -3.885 10.276 11 HH12 ARG 35 HH12 ARG 35 -7.043 -5.149 11.009 12 HH21 ARG 35 HH21 ARG 35 -6.532 -6.906 8.031 13 HH22 ARG 35 HH22 ARG 35 -6.225 -6.864 9.735 No H/Q in entry = 13 In of MODEL 7 1 H SER 36 H SER 36 -4.884 -0.618 5.062 2 HA SER 36 HA SER 36 -5.860 2.136 5.188 3 HB2 SER 36 HB2 SER 36 -3.785 0.924 6.951 4 HB3 SER 36 HB3 SER 36 -3.500 2.562 6.362 5 HG SER 36 HG SER 36 -4.851 3.200 7.823 No H/Q in entry = 5 In of MODEL 7 1 H CYS 37 H CYS 37 -4.022 3.668 4.449 2 HA CYS 37 HA CYS 37 -2.840 2.469 2.046 3 HB2 CYS 37 HB2 CYS 37 -4.122 5.008 2.620 4 HB3 CYS 37 HB3 CYS 37 -2.546 5.241 1.872 No H/Q in entry = 4 In of MODEL 7 1 H GLU 38 H GLU 38 -1.790 2.623 4.950 2 HA GLU 38 HA GLU 38 0.796 3.888 4.332 3 HB2 GLU 38 HB2 GLU 38 -0.722 4.527 6.406 4 HB3 GLU 38 HB3 GLU 38 0.043 3.112 7.115 5 HG2 GLU 38 HG2 GLU 38 1.387 4.873 7.798 6 HG3 GLU 38 HG3 GLU 38 2.255 4.194 6.421 No H/Q in entry = 6 In of MODEL 7 1 H CYS 39 H CYS 39 2.153 2.393 3.570 2 HA CYS 39 HA CYS 39 2.009 -0.360 4.011 3 HB2 CYS 39 HB2 CYS 39 3.546 1.320 2.444 4 HB3 CYS 39 HB3 CYS 39 4.727 0.610 3.540 No H/Q in entry = 4 In of MODEL 7 1 HA PRO 40 HA PRO 40 3.523 -1.169 8.067 2 HB2 PRO 40 HB2 PRO 40 5.285 -3.195 6.773 3 HB3 PRO 40 HB3 PRO 40 4.154 -3.382 8.118 4 HG2 PRO 40 HG2 PRO 40 3.534 -4.286 5.693 5 HG3 PRO 40 HG3 PRO 40 2.307 -3.519 6.719 6 HD2 PRO 40 HD2 PRO 40 3.750 -2.425 4.347 7 HD3 PRO 40 HD3 PRO 40 2.074 -2.162 4.870 No H/Q in entry = 7 In of MODEL 7 1 H SER 41 H SER 41 5.696 -1.555 9.235 2 HA SER 41 HA SER 41 7.624 0.373 8.148 3 HB2 SER 41 HB2 SER 41 6.695 0.905 10.364 4 HB3 SER 41 HB3 SER 41 7.287 -0.637 10.983 5 HG SER 41 HG SER 41 9.382 0.067 10.672 No H/Q in entry = 5 In of MODEL 7 1 H TYR 42 H TYR 42 7.284 -2.913 9.290 2 HA TYR 42 HA TYR 42 10.149 -3.397 8.927 3 HB2 TYR 42 HB2 TYR 42 9.549 -5.684 9.870 4 HB3 TYR 42 HB3 TYR 42 9.363 -4.319 10.965 5 HD1 TYR 42 HD1 TYR 42 7.263 -3.808 11.924 6 HD2 TYR 42 HD2 TYR 42 7.504 -6.655 8.772 7 HE1 TYR 42 HE1 TYR 42 4.928 -4.455 12.338 8 HE2 TYR 42 HE2 TYR 42 5.169 -7.309 9.177 9 HH TYR 42 HH TYR 42 3.100 -6.217 10.195 No H/Q in entry = 9 In of MODEL 7 1 HA PRO 43 HA PRO 43 10.016 -5.453 5.046 2 HB2 PRO 43 HB2 PRO 43 10.987 -7.929 6.393 3 HB3 PRO 43 HB3 PRO 43 11.643 -7.081 4.988 4 HG2 PRO 43 HG2 PRO 43 12.832 -6.889 7.360 5 HG3 PRO 43 HG3 PRO 43 12.714 -5.484 6.285 6 HD2 PRO 43 HD2 PRO 43 11.159 -6.122 8.751 7 HD3 PRO 43 HD3 PRO 43 11.714 -4.550 8.140 No H/Q in entry = 7 In of MODEL 7 1 H GLY 44 H GLY 44 8.612 -6.660 3.841 2 HA3 GLY 44 HA2 GLY 44 6.203 -7.524 4.981 3 HA2 GLY 44 HA3 GLY 44 6.745 -7.900 3.352 No H/Q in entry = 3 In of MODEL 8 1 H1 ALA 1 H3 ALA 1 -13.058 13.787 -2.224 2 H2 ALA 1 H2 ALA 1 -13.353 12.712 -3.528 3 H3 ALA 1 H1 ALA 1 -13.512 14.405 -3.756 4 HA ALA 1 HA ALA 1 -15.423 14.540 -2.581 5 HB2 ALA 1 HB1 ALA 1 -16.843 12.634 -3.422 6 HB3 ALA 1 HB2 ALA 1 -15.363 11.927 -4.069 7 HB1 ALA 1 HB3 ALA 1 -15.915 13.498 -4.649 No H/Q in entry = 7 In of MODEL 8 1 H MET 2 H MET 2 -14.865 14.478 -0.352 2 HA MET 2 HA MET 2 -15.033 13.715 1.784 3 HB2 MET 2 HB2 MET 2 -17.322 13.071 0.849 4 HB3 MET 2 HB3 MET 2 -16.685 11.439 0.702 5 HG2 MET 2 HG2 MET 2 -16.314 11.322 3.078 6 HG3 MET 2 HG3 MET 2 -16.805 13.003 3.269 7 HE2 MET 2 HE1 MET 2 -20.439 12.949 2.102 8 HE1 MET 2 HE2 MET 2 -18.900 13.809 2.129 9 HE3 MET 2 HE3 MET 2 -19.790 13.548 3.629 No H/Q in entry = 9 In of MODEL 8 1 H ASP 3 H ASP 3 -12.817 13.181 1.883 2 HA ASP 3 HA ASP 3 -11.036 11.832 2.306 3 HB2 ASP 3 HB2 ASP 3 -12.952 10.772 3.757 4 HB3 ASP 3 HB3 ASP 3 -12.845 9.460 2.586 No H/Q in entry = 4 In of MODEL 8 1 H CYS 4 H CYS 4 -9.778 9.975 1.481 2 HA CYS 4 HA CYS 4 -10.588 8.400 -0.682 3 HB2 CYS 4 HB2 CYS 4 -10.211 9.600 -2.554 4 HB3 CYS 4 HB3 CYS 4 -10.358 10.998 -1.503 No H/Q in entry = 4 In of MODEL 8 1 H THR 5 H THR 5 -7.926 10.136 0.830 2 HA THR 5 HA THR 5 -5.871 9.457 1.532 3 HB THR 5 HB THR 5 -6.309 6.595 0.916 4 HG1 THR 5 HG1 THR 5 -7.855 7.903 2.897 5 HG23 THR 5 HG21 THR 5 -5.186 6.196 2.836 6 HG22 THR 5 HG22 THR 5 -5.856 7.607 3.656 7 HG21 THR 5 HG23 THR 5 -4.550 7.803 2.486 No H/Q in entry = 7 In of MODEL 8 1 H THR 6 H THR 6 -4.332 10.113 0.181 2 HA THR 6 HA THR 6 -3.931 8.603 -2.318 3 HB THR 6 HB THR 6 -2.651 11.236 -2.166 4 HG1 THR 6 HG1 THR 6 -5.456 10.992 -1.948 5 HG22 THR 6 HG21 THR 6 -4.695 10.434 -4.180 6 HG21 THR 6 HG22 THR 6 -3.090 9.704 -4.207 7 HG23 THR 6 HG23 THR 6 -3.266 11.451 -4.367 No H/Q in entry = 7 In of MODEL 8 1 H GLY 7 H GLY 7 -2.062 7.560 -2.584 2 HA3 GLY 7 HA2 GLY 7 0.457 8.408 -1.741 3 HA2 GLY 7 HA3 GLY 7 -0.181 7.363 -0.481 No H/Q in entry = 3 In of MODEL 8 1 HA PRO 8 HA PRO 8 1.938 4.732 -3.700 2 HB2 PRO 8 HB2 PRO 8 3.503 3.345 -1.980 3 HB3 PRO 8 HB3 PRO 8 3.985 4.902 -2.664 4 HG2 PRO 8 HG2 PRO 8 2.813 4.294 0.024 5 HG3 PRO 8 HG3 PRO 8 4.149 5.383 -0.393 6 HD2 PRO 8 HD2 PRO 8 1.630 6.268 0.088 7 HD3 PRO 8 HD3 PRO 8 2.731 7.076 -1.046 No H/Q in entry = 7 In of MODEL 8 1 H CYS 9 H CYS 9 0.410 4.071 -0.618 2 HA CYS 9 HA CYS 9 -0.184 1.323 -1.438 3 HB2 CYS 9 HB2 CYS 9 0.716 1.759 0.849 4 HB3 CYS 9 HB3 CYS 9 -0.747 2.667 1.211 No H/Q in entry = 4 In of MODEL 8 1 H CYS 10 H CYS 10 -1.500 4.102 -2.204 2 HA CYS 10 HA CYS 10 -4.271 3.189 -1.794 3 HB2 CYS 10 HB2 CYS 10 -3.167 5.986 -2.070 4 HB3 CYS 10 HB3 CYS 10 -4.885 5.613 -2.159 No H/Q in entry = 4 In of MODEL 8 1 H ARG 11 H ARG 11 -5.662 3.145 -3.530 2 HA ARG 11 HA ARG 11 -4.373 3.221 -6.153 3 HB2 ARG 11 HB2 ARG 11 -5.735 1.229 -5.318 4 HB3 ARG 11 HB3 ARG 11 -7.157 2.238 -5.542 5 HG2 ARG 11 HG2 ARG 11 -6.772 2.393 -7.887 6 HG3 ARG 11 HG3 ARG 11 -5.190 1.625 -7.733 7 HD2 ARG 11 HD2 ARG 11 -6.209 -0.455 -7.080 8 HD3 ARG 11 HD3 ARG 11 -7.804 0.295 -7.037 9 HE ARG 11 HE ARG 11 -7.946 0.015 -9.297 10 HH11 ARG 11 HH11 ARG 11 -4.596 -0.255 -8.358 11 HH12 ARG 11 HH12 ARG 11 -4.063 -0.734 -9.934 12 HH21 ARG 11 HH21 ARG 11 -7.247 -0.616 -11.371 13 HH22 ARG 11 HH22 ARG 11 -5.567 -0.939 -11.645 No H/Q in entry = 13 In of MODEL 8 1 H GLN 12 H GLN 12 -4.351 5.309 -6.826 2 HA GLN 12 HA GLN 12 -5.143 7.212 -7.792 3 HB2 GLN 12 HB2 GLN 12 -7.011 5.384 -8.479 4 HB3 GLN 12 HB3 GLN 12 -8.001 6.498 -7.545 5 HG2 GLN 12 HG2 GLN 12 -7.681 8.236 -9.025 6 HG3 GLN 12 HG3 GLN 12 -6.195 7.546 -9.676 7 HE21 GLN 12 HE21 GLN 12 -6.323 5.884 -11.198 8 HE22 GLN 12 HE22 GLN 12 -7.772 5.571 -12.086 No H/Q in entry = 8 In of MODEL 8 1 H CYS 13 H CYS 13 -7.770 6.330 -5.574 2 HA CYS 13 HA CYS 13 -7.024 8.359 -3.682 3 HB2 CYS 13 HB2 CYS 13 -8.758 9.088 -5.799 4 HB3 CYS 13 HB3 CYS 13 -9.750 8.969 -4.351 No H/Q in entry = 4 In of MODEL 8 1 H LYS 14 H LYS 14 -7.380 5.549 -3.575 2 HA LYS 14 HA LYS 14 -9.301 5.418 -1.409 3 HB2 LYS 14 HB2 LYS 14 -10.588 4.861 -3.486 4 HB3 LYS 14 HB3 LYS 14 -9.515 3.488 -3.724 5 HG2 LYS 14 HG2 LYS 14 -10.468 2.277 -2.064 6 HG3 LYS 14 HG3 LYS 14 -10.854 3.700 -1.095 7 HD2 LYS 14 HD2 LYS 14 -12.802 4.134 -2.278 8 HD3 LYS 14 HD3 LYS 14 -12.270 3.212 -3.686 9 HE2 LYS 14 HE2 LYS 14 -12.686 1.805 -1.088 10 HE3 LYS 14 HE3 LYS 14 -14.088 2.249 -2.059 11 HZ3 LYS 14 HZ1 LYS 14 -13.446 0.059 -2.657 12 HZ2 LYS 14 HZ2 LYS 14 -11.828 0.505 -2.865 13 HZ1 LYS 14 HZ3 LYS 14 -13.004 1.067 -3.943 No H/Q in entry = 13 In of MODEL 8 1 H LEU 15 H LEU 15 -8.877 3.779 0.062 2 HA LEU 15 HA LEU 15 -6.236 2.918 0.303 3 HB2 LEU 15 HB2 LEU 15 -8.599 2.782 1.831 4 HB3 LEU 15 HB3 LEU 15 -8.020 1.133 1.689 5 HG LEU 15 HG LEU 15 -6.036 3.208 2.458 6 HD11 LEU 15 HD11 LEU 15 -8.392 3.301 3.770 7 HD13 LEU 15 HD12 LEU 15 -6.833 3.658 4.513 8 HD12 LEU 15 HD13 LEU 15 -7.553 2.059 4.701 9 HD23 LEU 15 HD21 LEU 15 -6.326 0.647 3.887 10 HD22 LEU 15 HD22 LEU 15 -4.882 1.449 3.270 11 HD21 LEU 15 HD23 LEU 15 -5.918 0.534 2.175 No H/Q in entry = 11 In of MODEL 8 1 H LYS 16 H LYS 16 -5.138 1.392 -0.723 2 HA LYS 16 HA LYS 16 -6.202 -0.274 -2.684 3 HB2 LYS 16 HB2 LYS 16 -3.628 -0.372 -1.128 4 HB3 LYS 16 HB3 LYS 16 -4.004 -1.568 -2.360 5 HG2 LYS 16 HG2 LYS 16 -4.218 0.228 -4.020 6 HG3 LYS 16 HG3 LYS 16 -3.789 1.406 -2.778 7 HD2 LYS 16 HD2 LYS 16 -1.615 0.371 -2.503 8 HD3 LYS 16 HD3 LYS 16 -2.044 -0.894 -3.656 9 HE2 LYS 16 HE2 LYS 16 -2.526 1.312 -5.139 10 HE3 LYS 16 HE3 LYS 16 -1.213 1.895 -4.116 11 HZ1 LYS 16 HZ1 LYS 16 -0.138 -0.361 -4.813 12 HZ3 LYS 16 HZ2 LYS 16 -0.055 0.980 -5.841 13 HZ2 LYS 16 HZ3 LYS 16 -1.193 -0.237 -6.130 No H/Q in entry = 13 In of MODEL 8 1 HA PRO 17 HA PRO 17 -7.938 -3.747 -0.607 2 HB2 PRO 17 HB2 PRO 17 -7.151 -5.819 -2.198 3 HB3 PRO 17 HB3 PRO 17 -8.433 -4.685 -2.639 4 HG2 PRO 17 HG2 PRO 17 -5.562 -4.723 -3.484 5 HG3 PRO 17 HG3 PRO 17 -7.012 -4.406 -4.456 6 HD2 PRO 17 HD2 PRO 17 -5.423 -2.419 -3.555 7 HD3 PRO 17 HD3 PRO 17 -7.180 -2.222 -3.722 No H/Q in entry = 7 In of MODEL 8 1 H ALA 18 H ALA 18 -7.454 -5.251 0.932 2 HA ALA 18 HA ALA 18 -4.842 -5.298 2.003 3 HB1 ALA 18 HB1 ALA 18 -6.847 -5.585 3.377 4 HB2 ALA 18 HB2 ALA 18 -5.718 -6.923 3.594 5 HB3 ALA 18 HB3 ALA 18 -7.158 -7.136 2.599 No H/Q in entry = 5 In of MODEL 8 1 H GLY 19 H GLY 19 -3.147 -6.344 1.209 2 HA3 GLY 19 HA2 GLY 19 -2.148 -8.564 0.905 3 HA2 GLY 19 HA3 GLY 19 -3.593 -9.009 0.011 No H/Q in entry = 3 In of MODEL 8 1 H THR 20 H THR 20 -2.262 -5.859 -0.496 2 HA THR 20 HA THR 20 -1.441 -6.686 -3.187 3 HB THR 20 HB THR 20 -1.717 -3.835 -2.280 4 HG1 THR 20 HG1 THR 20 -3.784 -5.610 -3.039 5 HG22 THR 20 HG21 THR 20 -2.609 -3.667 -4.674 6 HG21 THR 20 HG22 THR 20 -1.868 -5.250 -4.909 7 HG23 THR 20 HG23 THR 20 -0.873 -3.871 -4.439 No H/Q in entry = 7 In of MODEL 8 1 H THR 21 H THR 21 0.426 -5.354 -4.106 2 HA THR 21 HA THR 21 2.665 -5.644 -2.286 3 HB THR 21 HB THR 21 3.691 -4.682 -4.667 4 HG1 THR 21 HG1 THR 21 1.942 -4.811 -5.902 5 HG23 THR 21 HG21 THR 21 4.796 -6.515 -3.911 6 HG22 THR 21 HG22 THR 21 3.849 -7.249 -5.205 7 HG21 THR 21 HG23 THR 21 3.315 -7.393 -3.530 No H/Q in entry = 7 In of MODEL 8 1 H CYS 22 H CYS 22 4.435 -3.921 -2.462 2 HA CYS 22 HA CYS 22 3.458 -1.213 -2.807 3 HB2 CYS 22 HB2 CYS 22 2.789 -1.722 -0.504 4 HB3 CYS 22 HB3 CYS 22 4.438 -2.200 -0.120 No H/Q in entry = 4 In of MODEL 8 1 H TRP 23 H TRP 23 6.118 -3.246 -1.619 2 HA TRP 23 HA TRP 23 7.977 -1.531 -3.118 3 HB2 TRP 23 HB2 TRP 23 7.900 -1.435 -0.434 4 HB3 TRP 23 HB3 TRP 23 8.988 -2.805 -0.634 5 HD1 TRP 23 HD1 TRP 23 8.730 0.816 -2.035 6 HE1 TRP 23 HE1 TRP 23 11.116 1.768 -2.187 7 HE3 TRP 23 HE3 TRP 23 11.343 -3.278 -0.438 8 HZ2 TRP 23 HZ2 TRP 23 13.757 0.899 -1.696 9 HZ3 TRP 23 HZ3 TRP 23 13.796 -3.135 -0.309 10 HH2 TRP 23 HH2 TRP 23 14.977 -1.089 -0.926 No H/Q in entry = 10 In of MODEL 8 1 H ARG 24 H ARG 24 8.113 -2.982 -4.816 2 HA ARG 24 HA ARG 24 8.925 -5.727 -4.242 3 HB2 ARG 24 HB2 ARG 24 8.152 -4.335 -6.809 4 HB3 ARG 24 HB3 ARG 24 8.694 -6.006 -6.733 5 HG2 ARG 24 HG2 ARG 24 6.784 -6.709 -5.617 6 HG3 ARG 24 HG3 ARG 24 6.377 -5.076 -5.085 7 HD2 ARG 24 HD2 ARG 24 4.878 -5.257 -6.780 8 HD3 ARG 24 HD3 ARG 24 6.257 -4.681 -7.715 9 HE ARG 24 HE ARG 24 6.284 -7.501 -7.592 10 HH11 ARG 24 HH11 ARG 24 4.559 -4.863 -9.090 11 HH12 ARG 24 HH12 ARG 24 4.095 -5.789 -10.477 12 HH21 ARG 24 HH21 ARG 24 5.675 -8.721 -9.417 13 HH22 ARG 24 HH22 ARG 24 4.728 -7.979 -10.663 No H/Q in entry = 13 In of MODEL 8 1 H THR 25 H THR 25 10.918 -6.528 -4.615 2 HA THR 25 HA THR 25 12.823 -5.326 -6.344 3 HB THR 25 HB THR 25 14.422 -4.968 -4.234 4 HG1 THR 25 HG1 THR 25 11.873 -4.205 -3.259 5 HG21 THR 25 HG21 THR 25 13.347 -3.290 -6.042 6 HG23 THR 25 HG22 THR 25 14.383 -2.780 -4.708 7 HG22 THR 25 HG23 THR 25 12.630 -2.667 -4.556 No H/Q in entry = 7 In of MODEL 8 1 H SER 26 H SER 26 15.160 -6.254 -5.574 2 HA SER 26 HA SER 26 14.714 -9.141 -5.367 3 HB2 SER 26 HB2 SER 26 17.240 -7.671 -6.156 4 HB3 SER 26 HB3 SER 26 16.931 -9.399 -6.318 5 HG SER 26 HG SER 26 16.558 -8.428 -8.292 No H/Q in entry = 5 In of MODEL 8 1 H VAL 27 H VAL 27 14.507 -7.541 -3.012 2 HA VAL 27 HA VAL 27 16.474 -8.910 -1.381 3 HB VAL 27 HB VAL 27 16.194 -5.917 -1.130 4 HG11 VAL 27 HG11 VAL 27 17.880 -7.986 0.249 5 HG13 VAL 27 HG12 VAL 27 16.772 -6.815 0.963 6 HG12 VAL 27 HG13 VAL 27 18.296 -6.272 0.263 7 HG22 VAL 27 HG21 VAL 27 17.336 -6.302 -3.185 8 HG21 VAL 27 HG22 VAL 27 18.342 -7.557 -2.461 9 HG23 VAL 27 HG23 VAL 27 18.553 -5.872 -1.983 No H/Q in entry = 9 In of MODEL 8 1 H SER 28 H SER 28 13.825 -6.564 -1.434 2 HA SER 28 HA SER 28 12.638 -7.968 0.859 3 HB2 SER 28 HB2 SER 28 13.030 -5.003 0.504 4 HB3 SER 28 HB3 SER 28 11.754 -5.639 1.543 5 HG SER 28 HG SER 28 13.313 -5.656 2.966 No H/Q in entry = 5 In of MODEL 8 1 H SER 29 H SER 29 10.266 -7.336 1.116 2 HA SER 29 HA SER 29 8.939 -6.563 -1.345 3 HB2 SER 29 HB2 SER 29 9.428 -9.129 -1.317 4 HB3 SER 29 HB3 SER 29 8.108 -9.190 -0.150 5 HG SER 29 HG SER 29 7.683 -9.378 -2.568 No H/Q in entry = 5 In of MODEL 8 1 H HIS 30 H HIS 30 7.979 -4.869 -0.292 2 HA HIS 30 HA HIS 30 6.610 -5.242 2.218 3 HB2 HIS 30 HB2 HIS 30 6.754 -2.884 0.330 4 HB3 HIS 30 HB3 HIS 30 5.932 -2.855 1.887 5 HD1 HIS 30 HD1 HIS 30 7.350 -1.521 3.409 6 HD2 HIS 30 HD2 HIS 30 9.608 -4.089 1.049 7 HE1 HIS 30 HE1 HIS 30 9.722 -1.247 4.198 8 HE2 HIS 30 HE2 HIS 30 11.081 -2.747 2.697 No H/Q in entry = 8 In of MODEL 8 1 H TYR 31 H TYR 31 4.452 -5.433 2.570 2 HA TYR 31 HA TYR 31 2.714 -5.549 0.193 3 HB2 TYR 31 HB2 TYR 31 2.934 -7.405 2.537 4 HB3 TYR 31 HB3 TYR 31 1.394 -7.235 1.702 5 HD1 TYR 31 HD1 TYR 31 4.845 -8.436 1.435 6 HD2 TYR 31 HD2 TYR 31 1.106 -8.063 -0.561 7 HE1 TYR 31 HE1 TYR 31 5.594 -10.053 -0.260 8 HE2 TYR 31 HE2 TYR 31 1.845 -9.680 -2.260 9 HH TYR 31 HH TYR 31 4.006 -10.517 -3.188 No H/Q in entry = 9 In of MODEL 8 1 H CYS 32 H CYS 32 0.598 -4.796 0.410 2 HA CYS 32 HA CYS 32 0.240 -2.879 2.577 3 HB2 CYS 32 HB2 CYS 32 -0.949 -3.259 -0.135 4 HB3 CYS 32 HB3 CYS 32 -1.892 -2.399 1.077 No H/Q in entry = 4 In of MODEL 8 1 H THR 33 H THR 33 -1.230 -3.069 4.167 2 HA THR 33 HA THR 33 -2.711 -5.573 4.333 3 HB THR 33 HB THR 33 -1.493 -5.072 6.305 4 HG1 THR 33 HG1 THR 33 -4.140 -4.228 6.850 5 HG22 THR 33 HG21 THR 33 -2.075 -2.950 7.613 6 HG21 THR 33 HG22 THR 33 -2.639 -2.322 6.065 7 HG23 THR 33 HG23 THR 33 -0.957 -2.817 6.255 No H/Q in entry = 7 In of MODEL 8 1 H GLY 34 H GLY 34 -3.413 -2.940 2.760 2 HA3 GLY 34 HA2 GLY 34 -5.314 -1.762 2.229 3 HA2 GLY 34 HA3 GLY 34 -6.142 -3.257 2.632 No H/Q in entry = 3 In of MODEL 8 1 H ARG 35 H ARG 35 -4.317 -1.528 5.040 2 HA ARG 35 HA ARG 35 -6.832 -0.926 6.427 3 HB2 ARG 35 HB2 ARG 35 -4.728 -2.282 7.378 4 HB3 ARG 35 HB3 ARG 35 -4.220 -0.657 7.815 5 HG2 ARG 35 HG2 ARG 35 -6.353 -0.345 9.013 6 HG3 ARG 35 HG3 ARG 35 -6.778 -2.015 8.634 7 HD2 ARG 35 HD2 ARG 35 -4.406 -2.471 9.724 8 HD3 ARG 35 HD3 ARG 35 -4.760 -0.946 10.535 9 HE ARG 35 HE ARG 35 -6.012 -3.489 10.999 10 HH11 ARG 35 HH11 ARG 35 -6.401 -0.029 11.238 11 HH12 ARG 35 HH12 ARG 35 -7.583 -0.124 12.499 12 HH21 ARG 35 HH21 ARG 35 -7.568 -3.615 12.657 13 HH22 ARG 35 HH22 ARG 35 -8.246 -2.159 13.305 No H/Q in entry = 13 In of MODEL 8 1 H SER 36 H SER 36 -3.842 0.515 5.288 2 HA SER 36 HA SER 36 -5.050 3.118 5.236 3 HB2 SER 36 HB2 SER 36 -2.777 2.567 7.156 4 HB3 SER 36 HB3 SER 36 -3.280 4.184 6.663 5 HG SER 36 HG SER 36 -4.463 3.884 8.429 No H/Q in entry = 5 In of MODEL 8 1 H CYS 37 H CYS 37 -3.449 4.785 4.419 2 HA CYS 37 HA CYS 37 -2.136 3.720 2.124 3 HB2 CYS 37 HB2 CYS 37 -3.185 6.169 2.792 4 HB3 CYS 37 HB3 CYS 37 -1.454 6.481 2.848 No H/Q in entry = 4 In of MODEL 8 1 H GLU 38 H GLU 38 -1.112 4.704 5.306 2 HA GLU 38 HA GLU 38 1.616 5.093 4.863 3 HB2 GLU 38 HB2 GLU 38 0.037 5.274 7.029 4 HB3 GLU 38 HB3 GLU 38 0.810 3.733 7.374 5 HG2 GLU 38 HG2 GLU 38 2.251 6.315 6.816 6 HG3 GLU 38 HG3 GLU 38 1.972 5.621 8.412 No H/Q in entry = 6 In of MODEL 8 1 H CYS 39 H CYS 39 2.415 3.579 3.407 2 HA CYS 39 HA CYS 39 2.127 0.807 3.577 3 HB2 CYS 39 HB2 CYS 39 2.984 1.991 1.587 4 HB3 CYS 39 HB3 CYS 39 4.468 2.361 2.457 No H/Q in entry = 4 In of MODEL 8 1 HA PRO 40 HA PRO 40 4.618 0.308 7.322 2 HB2 PRO 40 HB2 PRO 40 4.049 -2.323 7.678 3 HB3 PRO 40 HB3 PRO 40 2.941 -1.029 8.149 4 HG2 PRO 40 HG2 PRO 40 2.921 -2.739 5.692 5 HG3 PRO 40 HG3 PRO 40 1.565 -2.249 6.725 6 HD2 PRO 40 HD2 PRO 40 2.108 -1.033 4.371 7 HD3 PRO 40 HD3 PRO 40 1.414 -0.163 5.754 No H/Q in entry = 7 In of MODEL 8 1 H SER 41 H SER 41 6.356 -1.252 7.963 2 HA SER 41 HA SER 41 7.820 -2.183 5.582 3 HB2 SER 41 HB2 SER 41 8.980 -0.321 6.594 4 HB3 SER 41 HB3 SER 41 8.879 -1.069 8.188 5 HG SER 41 HG SER 41 10.722 -1.933 7.700 No H/Q in entry = 5 In of MODEL 8 1 H TYR 42 H TYR 42 6.452 -4.155 6.010 2 HA TYR 42 HA TYR 42 7.714 -5.857 8.059 3 HB2 TYR 42 HB2 TYR 42 4.916 -5.841 6.944 4 HB3 TYR 42 HB3 TYR 42 5.571 -7.248 7.775 5 HD1 TYR 42 HD1 TYR 42 3.430 -4.706 8.286 6 HD2 TYR 42 HD2 TYR 42 6.969 -6.287 10.039 7 HE1 TYR 42 HE1 TYR 42 2.795 -3.716 10.445 8 HE2 TYR 42 HE2 TYR 42 6.344 -5.302 12.204 9 HH TYR 42 HH TYR 42 4.875 -3.306 12.963 No H/Q in entry = 9 In of MODEL 8 1 HA PRO 43 HA PRO 43 9.331 -7.458 4.029 2 HB2 PRO 43 HB2 PRO 43 11.033 -8.824 6.060 3 HB3 PRO 43 HB3 PRO 43 11.498 -8.039 4.546 4 HG2 PRO 43 HG2 PRO 43 11.944 -6.846 6.882 5 HG3 PRO 43 HG3 PRO 43 11.416 -5.912 5.469 6 HD2 PRO 43 HD2 PRO 43 9.860 -6.771 7.866 7 HD3 PRO 43 HD3 PRO 43 9.739 -5.276 6.916 No H/Q in entry = 7 In of MODEL 8 1 H GLY 44 H GLY 44 7.957 -8.948 3.246 2 HA3 GLY 44 HA2 GLY 44 7.501 -11.266 2.907 3 HA2 GLY 44 HA3 GLY 44 7.864 -11.553 4.602 No H/Q in entry = 3 In of MODEL 9 1 H1 ALA 1 H2 ALA 1 -11.225 11.685 7.382 2 H2 ALA 1 H1 ALA 1 -9.796 10.735 7.416 3 H3 ALA 1 H3 ALA 1 -10.590 11.139 8.880 4 HA ALA 1 HA ALA 1 -9.934 13.285 8.826 5 HB3 ALA 1 HB1 ALA 1 -7.697 13.070 9.024 6 HB2 ALA 1 HB2 ALA 1 -7.517 12.331 7.432 7 HB1 ALA 1 HB3 ALA 1 -8.061 11.359 8.800 No H/Q in entry = 7 In of MODEL 9 1 H MET 2 H MET 2 -9.143 11.880 5.649 2 HA MET 2 HA MET 2 -9.874 14.452 4.430 3 HB2 MET 2 HB2 MET 2 -7.348 12.900 4.117 4 HB3 MET 2 HB3 MET 2 -7.993 13.721 2.703 5 HG2 MET 2 HG2 MET 2 -7.569 15.790 3.531 6 HG3 MET 2 HG3 MET 2 -7.780 15.285 5.207 7 HE2 MET 2 HE1 MET 2 -4.677 15.877 6.427 8 HE1 MET 2 HE2 MET 2 -6.193 16.638 5.943 9 HE3 MET 2 HE3 MET 2 -4.700 17.026 5.089 No H/Q in entry = 9 In of MODEL 9 1 H ASP 3 H ASP 3 -9.960 14.091 1.908 2 HA ASP 3 HA ASP 3 -11.793 11.853 1.515 3 HB2 ASP 3 HB2 ASP 3 -11.208 14.316 -0.136 4 HB3 ASP 3 HB3 ASP 3 -12.304 13.038 -0.654 No H/Q in entry = 4 In of MODEL 9 1 H CYS 4 H CYS 4 -11.041 10.020 0.704 2 HA CYS 4 HA CYS 4 -9.850 8.514 -0.514 3 HB2 CYS 4 HB2 CYS 4 -9.929 10.917 -2.240 4 HB3 CYS 4 HB3 CYS 4 -8.702 9.721 -2.644 No H/Q in entry = 4 In of MODEL 9 1 H THR 5 H THR 5 -8.057 7.701 0.322 2 HA THR 5 HA THR 5 -5.927 9.336 1.288 3 HB THR 5 HB THR 5 -6.553 7.215 2.368 4 HG1 THR 5 HG1 THR 5 -3.926 7.071 1.321 5 HG23 THR 5 HG21 THR 5 -7.131 5.747 0.634 6 HG22 THR 5 HG22 THR 5 -5.644 5.100 1.329 7 HG21 THR 5 HG23 THR 5 -5.592 5.990 -0.193 No H/Q in entry = 7 In of MODEL 9 1 H THR 6 H THR 6 -3.646 9.027 0.664 2 HA THR 6 HA THR 6 -3.361 8.520 -2.225 3 HB THR 6 HB THR 6 -1.520 10.279 -2.121 4 HG1 THR 6 HG1 THR 6 -2.858 10.919 0.296 5 HG21 THR 6 HG21 THR 6 -4.396 11.028 -1.738 6 HG23 THR 6 HG22 THR 6 -3.465 10.956 -3.234 7 HG22 THR 6 HG23 THR 6 -3.137 12.222 -2.052 No H/Q in entry = 7 In of MODEL 9 1 H GLY 7 H GLY 7 -1.271 7.781 -2.927 2 HA3 GLY 7 HA2 GLY 7 1.029 7.222 -1.877 3 HA2 GLY 7 HA3 GLY 7 0.058 6.186 -0.843 No H/Q in entry = 3 In of MODEL 9 1 HA PRO 8 HA PRO 8 1.235 3.880 -4.750 2 HB2 PRO 8 HB2 PRO 8 2.999 2.129 -3.751 3 HB3 PRO 8 HB3 PRO 8 3.479 3.768 -4.206 4 HG2 PRO 8 HG2 PRO 8 2.889 2.651 -1.494 5 HG3 PRO 8 HG3 PRO 8 4.192 3.744 -1.994 6 HD2 PRO 8 HD2 PRO 8 1.873 4.568 -0.772 7 HD3 PRO 8 HD3 PRO 8 2.859 5.596 -1.830 No H/Q in entry = 7 In of MODEL 9 1 H CYS 9 H CYS 9 0.113 3.046 -1.592 2 HA CYS 9 HA CYS 9 -0.660 0.356 -2.413 3 HB2 CYS 9 HB2 CYS 9 0.330 0.772 -0.160 4 HB3 CYS 9 HB3 CYS 9 -1.094 1.718 0.248 No H/Q in entry = 4 In of MODEL 9 1 H CYS 10 H CYS 10 -1.907 2.995 -3.373 2 HA CYS 10 HA CYS 10 -4.669 2.088 -3.045 3 HB2 CYS 10 HB2 CYS 10 -5.249 4.648 -3.015 4 HB3 CYS 10 HB3 CYS 10 -4.821 3.821 -1.524 No H/Q in entry = 4 In of MODEL 9 1 H ARG 11 H ARG 11 -6.138 3.177 -4.661 2 HA ARG 11 HA ARG 11 -4.781 3.194 -7.241 3 HB2 ARG 11 HB2 ARG 11 -7.064 1.987 -6.479 4 HB3 ARG 11 HB3 ARG 11 -7.726 3.495 -7.093 5 HG2 ARG 11 HG2 ARG 11 -5.776 1.957 -8.745 6 HG3 ARG 11 HG3 ARG 11 -7.464 1.448 -8.668 7 HD2 ARG 11 HD2 ARG 11 -7.654 2.873 -10.416 8 HD3 ARG 11 HD3 ARG 11 -7.824 4.058 -9.122 9 HE ARG 11 HE ARG 11 -5.151 3.981 -9.562 10 HH11 ARG 11 HH11 ARG 11 -7.914 4.461 -11.638 11 HH12 ARG 11 HH12 ARG 11 -7.059 5.475 -12.751 12 HH21 ARG 11 HH21 ARG 11 -4.024 5.314 -11.025 13 HH22 ARG 11 HH22 ARG 11 -4.850 5.959 -12.404 No H/Q in entry = 13 In of MODEL 9 1 H GLN 12 H GLN 12 -4.156 5.442 -5.836 2 HA GLN 12 HA GLN 12 -3.980 7.694 -6.128 3 HB2 GLN 12 HB2 GLN 12 -5.939 7.429 -8.403 4 HB3 GLN 12 HB3 GLN 12 -4.770 8.715 -8.140 5 HG2 GLN 12 HG2 GLN 12 -4.173 5.855 -8.856 6 HG3 GLN 12 HG3 GLN 12 -4.001 7.269 -9.896 7 HE21 GLN 12 HE21 GLN 12 -2.710 9.071 -8.499 8 HE22 GLN 12 HE22 GLN 12 -1.174 8.498 -7.952 No H/Q in entry = 8 In of MODEL 9 1 H CYS 13 H CYS 13 -6.539 6.188 -4.948 2 HA CYS 13 HA CYS 13 -7.758 8.652 -4.033 3 HB2 CYS 13 HB2 CYS 13 -8.918 7.487 -6.194 4 HB3 CYS 13 HB3 CYS 13 -9.765 6.661 -4.890 No H/Q in entry = 4 In of MODEL 9 1 H LYS 14 H LYS 14 -7.913 5.099 -3.994 2 HA LYS 14 HA LYS 14 -8.009 5.198 -1.077 3 HB2 LYS 14 HB2 LYS 14 -10.071 3.920 -2.848 4 HB3 LYS 14 HB3 LYS 14 -9.758 3.286 -1.238 5 HG2 LYS 14 HG2 LYS 14 -10.289 6.196 -1.540 6 HG3 LYS 14 HG3 LYS 14 -11.638 5.065 -1.665 7 HD2 LYS 14 HD2 LYS 14 -9.795 4.646 0.603 8 HD3 LYS 14 HD3 LYS 14 -10.779 6.110 0.663 9 HE2 LYS 14 HE2 LYS 14 -11.784 4.083 1.764 10 HE3 LYS 14 HE3 LYS 14 -12.794 4.867 0.550 11 HZ1 LYS 14 HZ1 LYS 14 -12.108 3.188 -1.049 12 HZ3 LYS 14 HZ2 LYS 14 -12.826 2.468 0.303 13 HZ2 LYS 14 HZ3 LYS 14 -11.145 2.434 0.120 No H/Q in entry = 13 In of MODEL 9 1 H LEU 15 H LEU 15 -7.450 3.154 -0.073 2 HA LEU 15 HA LEU 15 -5.170 1.985 -0.979 3 HB2 LEU 15 HB2 LEU 15 -5.860 -0.042 0.429 4 HB3 LEU 15 HB3 LEU 15 -5.694 1.506 1.229 5 HG LEU 15 HG LEU 15 -7.706 -0.037 1.795 6 HD11 LEU 15 HD11 LEU 15 -7.222 2.634 2.085 7 HD13 LEU 15 HD12 LEU 15 -8.561 1.749 2.816 8 HD12 LEU 15 HD13 LEU 15 -8.801 2.619 1.301 9 HD23 LEU 15 HD21 LEU 15 -8.843 1.369 -0.613 10 HD22 LEU 15 HD22 LEU 15 -9.667 0.240 0.462 11 HD21 LEU 15 HD23 LEU 15 -8.371 -0.330 -0.589 No H/Q in entry = 11 In of MODEL 9 1 H LYS 16 H LYS 16 -4.649 -0.073 -1.907 2 HA LYS 16 HA LYS 16 -6.462 -0.750 -4.077 3 HB2 LYS 16 HB2 LYS 16 -3.588 -0.936 -3.587 4 HB3 LYS 16 HB3 LYS 16 -4.244 -2.396 -4.314 5 HG2 LYS 16 HG2 LYS 16 -4.707 -1.378 -6.280 6 HG3 LYS 16 HG3 LYS 16 -5.072 0.172 -5.518 7 HD2 LYS 16 HD2 LYS 16 -2.818 0.766 -5.373 8 HD3 LYS 16 HD3 LYS 16 -2.271 -0.899 -5.585 9 HE2 LYS 16 HE2 LYS 16 -3.636 0.756 -7.704 10 HE3 LYS 16 HE3 LYS 16 -1.895 0.512 -7.582 11 HZ2 LYS 16 HZ1 LYS 16 -3.963 -1.312 -8.499 12 HZ1 LYS 16 HZ2 LYS 16 -2.733 -2.004 -7.566 13 HZ3 LYS 16 HZ3 LYS 16 -2.349 -1.170 -8.986 No H/Q in entry = 13 In of MODEL 9 1 HA PRO 17 HA PRO 17 -8.033 -4.671 -2.826 2 HB2 PRO 17 HB2 PRO 17 -6.169 -6.083 -4.678 3 HB3 PRO 17 HB3 PRO 17 -7.923 -6.231 -4.519 4 HG2 PRO 17 HG2 PRO 17 -6.859 -4.882 -6.550 5 HG3 PRO 17 HG3 PRO 17 -8.330 -4.304 -5.746 6 HD2 PRO 17 HD2 PRO 17 -5.531 -3.298 -5.533 7 HD3 PRO 17 HD3 PRO 17 -7.062 -2.401 -5.478 No H/Q in entry = 7 In of MODEL 9 1 H ALA 18 H ALA 18 -7.631 -5.823 -1.043 2 HA ALA 18 HA ALA 18 -5.228 -5.805 0.329 3 HB2 ALA 18 HB1 ALA 18 -6.978 -8.152 0.760 4 HB1 ALA 18 HB2 ALA 18 -7.707 -6.560 0.971 5 HB3 ALA 18 HB3 ALA 18 -6.294 -7.015 1.922 No H/Q in entry = 5 In of MODEL 9 1 H GLY 19 H GLY 19 -3.351 -6.560 -0.426 2 HA3 GLY 19 HA2 GLY 19 -2.275 -8.896 -0.485 3 HA2 GLY 19 HA3 GLY 19 -3.341 -9.130 -1.862 No H/Q in entry = 3 In of MODEL 9 1 H THR 20 H THR 20 -2.707 -6.038 -2.238 2 HA THR 20 HA THR 20 -0.934 -6.357 -4.378 3 HB THR 20 HB THR 20 -0.967 -3.716 -3.044 4 HG1 THR 20 HG1 THR 20 -3.330 -4.924 -4.041 5 HG21 THR 20 HG21 THR 20 -1.183 -4.784 -5.793 6 HG23 THR 20 HG22 THR 20 -0.249 -3.425 -5.169 7 HG22 THR 20 HG23 THR 20 -1.982 -3.251 -5.443 No H/Q in entry = 7 In of MODEL 9 1 H THR 21 H THR 21 1.146 -4.937 -4.479 2 HA THR 21 HA THR 21 2.809 -5.703 -2.174 3 HB THR 21 HB THR 21 4.514 -5.134 -4.319 4 HG1 THR 21 HG1 THR 21 2.378 -6.774 -5.200 5 HG21 THR 21 HG21 THR 21 3.513 -7.748 -3.236 6 HG23 THR 21 HG22 THR 21 5.009 -6.905 -2.835 7 HG22 THR 21 HG23 THR 21 4.798 -7.615 -4.436 No H/Q in entry = 7 In of MODEL 9 1 H CYS 22 H CYS 22 4.513 -4.280 -1.531 2 HA CYS 22 HA CYS 22 4.101 -1.479 -2.341 3 HB2 CYS 22 HB2 CYS 22 3.139 -1.932 -0.099 4 HB3 CYS 22 HB3 CYS 22 4.726 -2.456 0.453 No H/Q in entry = 4 In of MODEL 9 1 H TRP 23 H TRP 23 5.854 -1.525 -3.756 2 HA TRP 23 HA TRP 23 8.021 -1.245 -4.386 3 HB2 TRP 23 HB2 TRP 23 7.841 0.225 -2.195 4 HB3 TRP 23 HB3 TRP 23 8.921 -1.005 -1.545 5 HD1 TRP 23 HD1 TRP 23 9.229 0.156 -5.181 6 HE1 TRP 23 HE1 TRP 23 11.475 1.380 -5.464 7 HE3 TRP 23 HE3 TRP 23 10.683 0.328 -0.282 8 HZ2 TRP 23 HZ2 TRP 23 13.584 2.298 -3.827 9 HZ3 TRP 23 HZ3 TRP 23 12.829 1.397 0.274 10 HH2 TRP 23 HH2 TRP 23 14.248 2.361 -1.463 No H/Q in entry = 10 In of MODEL 9 1 H ARG 24 H ARG 24 9.132 -2.906 -5.147 2 HA ARG 24 HA ARG 24 10.292 -4.837 -3.291 3 HB2 ARG 24 HB2 ARG 24 8.224 -5.441 -5.339 4 HB3 ARG 24 HB3 ARG 24 9.550 -6.585 -5.179 5 HG2 ARG 24 HG2 ARG 24 9.040 -6.839 -2.799 6 HG3 ARG 24 HG3 ARG 24 7.699 -5.704 -2.972 7 HD2 ARG 24 HD2 ARG 24 6.747 -7.864 -3.069 8 HD3 ARG 24 HD3 ARG 24 6.769 -7.264 -4.726 9 HE ARG 24 HE ARG 24 9.108 -8.674 -4.425 10 HH11 ARG 24 HH11 ARG 24 5.701 -9.374 -4.135 11 HH12 ARG 24 HH12 ARG 24 5.875 -11.034 -4.596 12 HH21 ARG 24 HH21 ARG 24 9.339 -10.857 -5.032 13 HH22 ARG 24 HH22 ARG 24 7.940 -11.876 -5.105 No H/Q in entry = 13 In of MODEL 9 1 H THR 25 H THR 25 12.328 -4.065 -3.775 2 HA THR 25 HA THR 25 13.191 -4.050 -6.564 3 HB THR 25 HB THR 25 13.800 -2.123 -5.192 4 HG1 THR 25 HG1 THR 25 15.391 -2.283 -6.571 5 HG21 THR 25 HG21 THR 25 15.329 -4.079 -3.496 6 HG23 THR 25 HG22 THR 25 13.939 -3.115 -2.998 7 HG22 THR 25 HG23 THR 25 15.462 -2.323 -3.406 No H/Q in entry = 7 In of MODEL 9 1 H SER 26 H SER 26 13.782 -5.721 -3.532 2 HA SER 26 HA SER 26 14.589 -8.107 -4.741 3 HB2 SER 26 HB2 SER 26 16.780 -6.188 -4.094 4 HB3 SER 26 HB3 SER 26 17.053 -7.899 -3.766 5 HG SER 26 HG SER 26 16.562 -8.321 -5.954 No H/Q in entry = 5 In of MODEL 9 1 H VAL 27 H VAL 27 14.939 -6.007 -1.937 2 HA VAL 27 HA VAL 27 14.623 -8.363 -0.195 3 HB VAL 27 HB VAL 27 16.731 -7.146 0.168 4 HG11 VAL 27 HG11 VAL 27 15.863 -4.916 -0.516 5 HG13 VAL 27 HG12 VAL 27 16.783 -4.895 0.988 6 HG12 VAL 27 HG13 VAL 27 15.022 -4.819 1.031 7 HG22 VAL 27 HG21 VAL 27 16.317 -8.099 2.162 8 HG21 VAL 27 HG22 VAL 27 14.659 -7.501 2.220 9 HG23 VAL 27 HG23 VAL 27 15.994 -6.447 2.686 No H/Q in entry = 9 In of MODEL 9 1 H SER 28 H SER 28 13.491 -5.118 -0.902 2 HA SER 28 HA SER 28 11.733 -4.837 1.285 3 HB2 SER 28 HB2 SER 28 10.991 -3.567 -1.295 4 HB3 SER 28 HB3 SER 28 11.111 -2.861 0.316 5 HG SER 28 HG SER 28 13.185 -2.463 0.009 No H/Q in entry = 5 In of MODEL 9 1 H SER 29 H SER 29 10.744 -6.934 1.414 2 HA SER 29 HA SER 29 8.784 -7.539 -0.679 3 HB2 SER 29 HB2 SER 29 8.535 -9.699 0.710 4 HB3 SER 29 HB3 SER 29 10.034 -9.472 -0.190 5 HG SER 29 HG SER 29 10.725 -10.010 1.788 No H/Q in entry = 5 In of MODEL 9 1 H HIS 30 H HIS 30 7.399 -5.769 -0.036 2 HA HIS 30 HA HIS 30 5.987 -6.195 2.505 3 HB2 HIS 30 HB2 HIS 30 6.201 -3.788 0.696 4 HB3 HIS 30 HB3 HIS 30 5.052 -3.880 2.027 5 HD1 HIS 30 HD1 HIS 30 5.989 -2.302 3.705 6 HD2 HIS 30 HD2 HIS 30 8.885 -4.853 2.166 7 HE1 HIS 30 HE1 HIS 30 8.070 -1.841 5.041 8 HE2 HIS 30 HE2 HIS 30 9.831 -3.335 4.034 No H/Q in entry = 8 In of MODEL 9 1 H TYR 31 H TYR 31 3.582 -5.226 2.198 2 HA TYR 31 HA TYR 31 2.338 -6.063 -0.267 3 HB2 TYR 31 HB2 TYR 31 2.029 -7.643 2.276 4 HB3 TYR 31 HB3 TYR 31 0.774 -7.638 1.042 5 HD1 TYR 31 HD1 TYR 31 4.118 -8.795 1.926 6 HD2 TYR 31 HD2 TYR 31 1.179 -8.662 -1.148 7 HE1 TYR 31 HE1 TYR 31 5.314 -10.569 0.714 8 HE2 TYR 31 HE2 TYR 31 2.367 -10.437 -2.368 9 HH TYR 31 HH TYR 31 5.457 -11.296 -1.817 No H/Q in entry = 9 In of MODEL 9 1 H CYS 32 H CYS 32 -0.067 -5.756 -0.169 2 HA CYS 32 HA CYS 32 -0.661 -3.425 1.510 3 HB2 CYS 32 HB2 CYS 32 -1.550 -4.311 -1.197 4 HB3 CYS 32 HB3 CYS 32 -2.656 -3.336 -0.236 No H/Q in entry = 4 In of MODEL 9 1 H THR 33 H THR 33 -1.997 -3.656 3.162 2 HA THR 33 HA THR 33 -3.360 -6.117 3.654 3 HB THR 33 HB THR 33 -2.559 -5.010 5.573 4 HG1 THR 33 HG1 THR 33 -5.310 -4.347 5.527 5 HG23 THR 33 HG21 THR 33 -2.197 -2.791 4.953 6 HG22 THR 33 HG22 THR 33 -3.444 -2.713 6.197 7 HG21 THR 33 HG23 THR 33 -3.883 -2.550 4.497 No H/Q in entry = 7 In of MODEL 9 1 H GLY 34 H GLY 34 -4.152 -3.520 1.715 2 HA3 GLY 34 HA2 GLY 34 -6.079 -2.947 0.613 3 HA2 GLY 34 HA3 GLY 34 -6.739 -4.482 1.154 No H/Q in entry = 3 In of MODEL 9 1 H ARG 35 H ARG 35 -5.635 -2.318 3.596 2 HA ARG 35 HA ARG 35 -8.434 -1.627 4.205 3 HB2 ARG 35 HB2 ARG 35 -7.879 -1.648 6.546 4 HB3 ARG 35 HB3 ARG 35 -7.345 -3.163 5.834 5 HG2 ARG 35 HG2 ARG 35 -5.376 -2.796 6.784 6 HG3 ARG 35 HG3 ARG 35 -5.141 -1.495 5.615 7 HD2 ARG 35 HD2 ARG 35 -6.331 0.024 7.228 8 HD3 ARG 35 HD3 ARG 35 -6.255 -1.287 8.405 9 HE ARG 35 HE ARG 35 -3.678 -0.809 7.401 10 HH11 ARG 35 HH11 ARG 35 -6.085 0.706 9.423 11 HH12 ARG 35 HH12 ARG 35 -4.924 1.582 10.363 12 HH21 ARG 35 HH21 ARG 35 -2.150 0.341 8.637 13 HH22 ARG 35 HH22 ARG 35 -2.690 1.375 9.917 No H/Q in entry = 13 In of MODEL 9 1 H SER 36 H SER 36 -5.159 -0.458 3.914 2 HA SER 36 HA SER 36 -6.117 2.256 3.687 3 HB2 SER 36 HB2 SER 36 -4.606 1.299 6.067 4 HB3 SER 36 HB3 SER 36 -4.148 2.865 5.397 5 HG SER 36 HG SER 36 -5.848 3.650 6.323 No H/Q in entry = 5 In of MODEL 9 1 H CYS 37 H CYS 37 -4.646 3.628 2.630 2 HA CYS 37 HA CYS 37 -2.776 2.274 0.951 3 HB2 CYS 37 HB2 CYS 37 -4.157 4.276 0.277 4 HB3 CYS 37 HB3 CYS 37 -3.085 5.261 1.267 No H/Q in entry = 4 In of MODEL 9 1 H GLU 38 H GLU 38 -2.560 3.813 4.007 2 HA GLU 38 HA GLU 38 0.064 4.756 4.003 3 HB2 GLU 38 HB2 GLU 38 -1.789 3.755 6.127 4 HB3 GLU 38 HB3 GLU 38 -0.106 4.060 6.537 5 HG2 GLU 38 HG2 GLU 38 -0.702 6.349 5.256 6 HG3 GLU 38 HG3 GLU 38 -2.281 5.942 5.927 No H/Q in entry = 6 In of MODEL 9 1 H CYS 39 H CYS 39 1.402 3.343 2.862 2 HA CYS 39 HA CYS 39 1.660 0.602 3.259 3 HB2 CYS 39 HB2 CYS 39 3.222 2.724 1.984 4 HB3 CYS 39 HB3 CYS 39 4.216 1.405 2.595 No H/Q in entry = 4 In of MODEL 9 1 HA PRO 40 HA PRO 40 3.113 0.700 7.547 2 HB2 PRO 40 HB2 PRO 40 3.608 -2.151 6.829 3 HB3 PRO 40 HB3 PRO 40 2.803 -1.471 8.247 4 HG2 PRO 40 HG2 PRO 40 1.384 -2.581 6.290 5 HG3 PRO 40 HG3 PRO 40 0.810 -1.118 7.112 6 HD2 PRO 40 HD2 PRO 40 2.040 -1.417 4.410 7 HD3 PRO 40 HD3 PRO 40 0.763 -0.311 4.955 No H/Q in entry = 7 In of MODEL 9 1 H SER 41 H SER 41 5.137 -0.201 8.625 2 HA SER 41 HA SER 41 7.410 0.373 6.883 3 HB2 SER 41 HB2 SER 41 6.951 0.440 9.839 4 HB3 SER 41 HB3 SER 41 8.597 0.246 9.238 5 HG SER 41 HG SER 41 7.966 2.455 9.557 No H/Q in entry = 5 In of MODEL 9 1 H TYR 42 H TYR 42 6.023 -2.196 8.803 2 HA TYR 42 HA TYR 42 8.310 -3.910 8.685 3 HB2 TYR 42 HB2 TYR 42 6.641 -5.669 9.428 4 HB3 TYR 42 HB3 TYR 42 6.804 -4.274 10.490 5 HD1 TYR 42 HD1 TYR 42 4.674 -5.721 7.812 6 HD2 TYR 42 HD2 TYR 42 4.932 -2.973 11.050 7 HE1 TYR 42 HE1 TYR 42 2.248 -5.346 7.679 8 HE2 TYR 42 HE2 TYR 42 2.506 -2.591 10.926 9 HH TYR 42 HH TYR 42 0.633 -3.488 8.326 No H/Q in entry = 9 In of MODEL 9 1 HA PRO 43 HA PRO 43 7.790 -5.628 4.654 2 HB2 PRO 43 HB2 PRO 43 8.840 -8.103 5.011 3 HB3 PRO 43 HB3 PRO 43 9.832 -6.642 4.951 4 HG2 PRO 43 HG2 PRO 43 8.865 -8.178 7.332 5 HG3 PRO 43 HG3 PRO 43 10.467 -7.480 7.026 6 HD2 PRO 43 HD2 PRO 43 8.633 -6.276 8.613 7 HD3 PRO 43 HD3 PRO 43 9.800 -5.360 7.638 No H/Q in entry = 7 In of MODEL 9 1 H GLY 44 H GLY 44 6.518 -7.347 7.431 2 HA3 GLY 44 HA2 GLY 44 4.007 -7.825 6.655 3 HA2 GLY 44 HA3 GLY 44 4.868 -9.082 5.780 No H/Q in entry = 3 In of MODEL 10 1 H1 ALA 1 H2 ALA 1 -14.776 16.634 4.289 2 H2 ALA 1 H1 ALA 1 -16.063 16.173 5.327 3 H3 ALA 1 H3 ALA 1 -14.440 15.870 5.789 4 HA ALA 1 HA ALA 1 -15.490 13.885 5.056 5 HB3 ALA 1 HB1 ALA 1 -15.801 15.238 2.384 6 HB1 ALA 1 HB2 ALA 1 -17.109 15.059 3.554 7 HB2 ALA 1 HB3 ALA 1 -16.354 13.629 2.848 No H/Q in entry = 7 In of MODEL 10 1 H MET 2 H MET 2 -13.917 12.453 4.755 2 HA MET 2 HA MET 2 -11.520 13.313 3.282 3 HB2 MET 2 HB2 MET 2 -11.477 12.602 5.791 4 HB3 MET 2 HB3 MET 2 -11.576 10.967 5.150 5 HG2 MET 2 HG2 MET 2 -9.343 11.093 5.170 6 HG3 MET 2 HG3 MET 2 -9.570 11.953 3.648 7 HE3 MET 2 HE1 MET 2 -6.720 12.654 5.122 8 HE2 MET 2 HE2 MET 2 -6.902 14.331 4.606 9 HE1 MET 2 HE3 MET 2 -7.488 13.023 3.578 No H/Q in entry = 9 In of MODEL 10 1 H ASP 3 H ASP 3 -12.551 12.731 1.263 2 HA ASP 3 HA ASP 3 -13.032 9.890 0.819 3 HB2 ASP 3 HB2 ASP 3 -13.283 12.143 -1.179 4 HB3 ASP 3 HB3 ASP 3 -13.973 10.527 -1.296 No H/Q in entry = 4 In of MODEL 10 1 H CYS 4 H CYS 4 -11.814 8.593 -0.492 2 HA CYS 4 HA CYS 4 -9.987 7.818 -1.602 3 HB2 CYS 4 HB2 CYS 4 -10.548 10.389 -2.758 4 HB3 CYS 4 HB3 CYS 4 -8.808 10.133 -2.719 No H/Q in entry = 4 In of MODEL 10 1 H THR 5 H THR 5 -8.181 7.181 -0.649 2 HA THR 5 HA THR 5 -6.892 8.896 1.308 3 HB THR 5 HB THR 5 -5.453 6.788 1.630 4 HG1 THR 5 HG1 THR 5 -6.193 5.923 -0.464 5 HG23 THR 5 HG21 THR 5 -6.799 6.300 3.312 6 HG22 THR 5 HG22 THR 5 -8.061 5.742 2.214 7 HG21 THR 5 HG23 THR 5 -7.959 7.449 2.647 No H/Q in entry = 7 In of MODEL 10 1 H THR 6 H THR 6 -4.387 8.669 1.359 2 HA THR 6 HA THR 6 -3.267 8.838 -1.344 3 HB THR 6 HB THR 6 -2.162 10.866 0.449 4 HG1 THR 6 HG1 THR 6 -4.850 11.152 -0.407 5 HG23 THR 6 HG21 THR 6 -1.636 10.894 -1.893 6 HG22 THR 6 HG22 THR 6 -2.564 12.337 -1.481 7 HG21 THR 6 HG23 THR 6 -3.346 10.992 -2.312 No H/Q in entry = 7 In of MODEL 10 1 H GLY 7 H GLY 7 -1.237 8.044 -1.542 2 HA3 GLY 7 HA2 GLY 7 0.904 7.949 0.013 3 HA2 GLY 7 HA3 GLY 7 -0.103 6.758 0.821 No H/Q in entry = 3 In of MODEL 10 1 HA PRO 8 HA PRO 8 2.220 4.897 -2.878 2 HB2 PRO 8 HB2 PRO 8 4.263 3.662 -1.633 3 HB3 PRO 8 HB3 PRO 8 4.361 5.350 -2.147 4 HG2 PRO 8 HG2 PRO 8 3.796 4.227 0.570 5 HG3 PRO 8 HG3 PRO 8 4.843 5.584 0.116 6 HD2 PRO 8 HD2 PRO 8 2.316 5.902 1.092 7 HD3 PRO 8 HD3 PRO 8 3.087 7.057 -0.012 No H/Q in entry = 7 In of MODEL 10 1 H CYS 9 H CYS 9 -0.063 3.909 -2.037 2 HA CYS 9 HA CYS 9 0.198 1.136 -2.237 3 HB2 CYS 9 HB2 CYS 9 0.913 1.769 0.258 4 HB3 CYS 9 HB3 CYS 9 -0.830 1.702 0.498 No H/Q in entry = 4 In of MODEL 10 1 H CYS 10 H CYS 10 -1.336 3.056 -3.484 2 HA CYS 10 HA CYS 10 -3.928 1.908 -3.293 3 HB2 CYS 10 HB2 CYS 10 -4.963 4.299 -2.847 4 HB3 CYS 10 HB3 CYS 10 -4.535 3.232 -1.515 No H/Q in entry = 4 In of MODEL 10 1 H ARG 11 H ARG 11 -4.897 2.050 -5.224 2 HA ARG 11 HA ARG 11 -3.608 3.203 -7.430 3 HB2 ARG 11 HB2 ARG 11 -5.565 1.378 -7.165 4 HB3 ARG 11 HB3 ARG 11 -6.542 2.775 -7.595 5 HG2 ARG 11 HG2 ARG 11 -4.832 3.040 -9.535 6 HG3 ARG 11 HG3 ARG 11 -4.475 1.344 -9.201 7 HD2 ARG 11 HD2 ARG 11 -6.498 0.630 -9.947 8 HD3 ARG 11 HD3 ARG 11 -7.329 2.094 -9.424 9 HE ARG 11 HE ARG 11 -7.031 2.942 -11.518 10 HH11 ARG 11 HH11 ARG 11 -4.713 0.378 -11.036 11 HH12 ARG 11 HH12 ARG 11 -4.129 0.430 -12.665 12 HH21 ARG 11 HH21 ARG 11 -6.263 3.013 -13.661 13 HH22 ARG 11 HH22 ARG 11 -5.008 1.927 -14.155 No H/Q in entry = 13 In of MODEL 10 1 H GLN 12 H GLN 12 -3.270 5.334 -7.580 2 HA GLN 12 HA GLN 12 -3.696 7.555 -7.843 3 HB2 GLN 12 HB2 GLN 12 -6.238 6.287 -8.462 4 HB3 GLN 12 HB3 GLN 12 -6.463 7.881 -7.754 5 HG2 GLN 12 HG2 GLN 12 -5.680 8.938 -9.566 6 HG3 GLN 12 HG3 GLN 12 -4.413 7.745 -9.844 7 HE21 GLN 12 HE21 GLN 12 -7.900 7.268 -9.611 8 HE22 GLN 12 HE22 GLN 12 -8.106 6.659 -11.215 No H/Q in entry = 8 In of MODEL 10 1 H CYS 13 H CYS 13 -6.507 6.593 -5.913 2 HA CYS 13 HA CYS 13 -5.356 7.652 -3.495 3 HB2 CYS 13 HB2 CYS 13 -7.242 9.265 -3.144 4 HB3 CYS 13 HB3 CYS 13 -6.127 9.724 -4.425 No H/Q in entry = 4 In of MODEL 10 1 H LYS 14 H LYS 14 -6.452 5.117 -4.501 2 HA LYS 14 HA LYS 14 -8.579 4.759 -2.495 3 HB2 LYS 14 HB2 LYS 14 -9.082 4.591 -5.121 4 HB3 LYS 14 HB3 LYS 14 -8.518 2.948 -4.850 5 HG2 LYS 14 HG2 LYS 14 -10.208 2.917 -2.910 6 HG3 LYS 14 HG3 LYS 14 -10.908 4.332 -3.700 7 HD2 LYS 14 HD2 LYS 14 -10.707 2.718 -5.822 8 HD3 LYS 14 HD3 LYS 14 -10.864 1.496 -4.558 9 HE2 LYS 14 HE2 LYS 14 -12.844 3.034 -3.771 10 HE3 LYS 14 HE3 LYS 14 -12.805 3.578 -5.448 11 HZ3 LYS 14 HZ1 LYS 14 -14.280 1.829 -5.516 12 HZ2 LYS 14 HZ2 LYS 14 -13.430 0.905 -4.383 13 HZ1 LYS 14 HZ3 LYS 14 -12.838 1.063 -5.959 No H/Q in entry = 13 In of MODEL 10 1 H LEU 15 H LEU 15 -8.165 3.278 -0.999 2 HA LEU 15 HA LEU 15 -5.778 2.052 -0.560 3 HB2 LEU 15 HB2 LEU 15 -8.562 1.276 0.236 4 HB3 LEU 15 HB3 LEU 15 -7.190 0.298 0.722 5 HG LEU 15 HG LEU 15 -7.424 3.237 1.351 6 HD11 LEU 15 HD11 LEU 15 -9.272 1.965 2.372 7 HD13 LEU 15 HD12 LEU 15 -8.143 2.604 3.567 8 HD12 LEU 15 HD13 LEU 15 -8.090 0.897 3.129 9 HD23 LEU 15 HD21 LEU 15 -5.743 1.143 2.700 10 HD22 LEU 15 HD22 LEU 15 -5.616 2.898 2.818 11 HD21 LEU 15 HD23 LEU 15 -5.163 2.079 1.323 No H/Q in entry = 11 In of MODEL 10 1 H LYS 16 H LYS 16 -4.628 0.661 -1.711 2 HA LYS 16 HA LYS 16 -5.575 -0.800 -3.892 3 HB2 LYS 16 HB2 LYS 16 -3.086 -0.448 -2.517 4 HB3 LYS 16 HB3 LYS 16 -3.315 -2.160 -2.844 5 HG2 LYS 16 HG2 LYS 16 -3.050 -1.908 -5.060 6 HG3 LYS 16 HG3 LYS 16 -3.906 -0.366 -5.095 7 HD2 LYS 16 HD2 LYS 16 -1.799 0.536 -3.872 8 HD3 LYS 16 HD3 LYS 16 -1.027 -0.923 -4.495 9 HE2 LYS 16 HE2 LYS 16 -2.325 1.292 -6.068 10 HE3 LYS 16 HE3 LYS 16 -0.622 0.837 -6.055 11 HZ1 LYS 16 HZ1 LYS 16 -1.231 -1.282 -7.065 12 HZ3 LYS 16 HZ2 LYS 16 -1.716 0.017 -8.033 13 HZ2 LYS 16 HZ3 LYS 16 -2.857 -0.815 -7.103 No H/Q in entry = 13 In of MODEL 10 1 HA PRO 17 HA PRO 17 -7.548 -4.416 -2.346 2 HB2 PRO 17 HB2 PRO 17 -6.332 -6.393 -3.852 3 HB3 PRO 17 HB3 PRO 17 -7.675 -5.386 -4.401 4 HG2 PRO 17 HG2 PRO 17 -4.749 -5.098 -4.930 5 HG3 PRO 17 HG3 PRO 17 -6.118 -4.842 -6.027 6 HD2 PRO 17 HD2 PRO 17 -4.825 -2.782 -4.899 7 HD3 PRO 17 HD3 PRO 17 -6.581 -2.741 -5.159 No H/Q in entry = 7 In of MODEL 10 1 H ALA 18 H ALA 18 -7.245 -5.524 -0.525 2 HA ALA 18 HA ALA 18 -4.871 -5.666 0.877 3 HB2 ALA 18 HB1 ALA 18 -5.974 -7.022 2.422 4 HB3 ALA 18 HB2 ALA 18 -6.988 -7.767 1.186 5 HB1 ALA 18 HB3 ALA 18 -7.273 -6.096 1.671 No H/Q in entry = 5 In of MODEL 10 1 H GLY 19 H GLY 19 -3.036 -6.624 0.308 2 HA3 GLY 19 HA2 GLY 19 -1.879 -8.774 0.196 3 HA2 GLY 19 HA3 GLY 19 -3.187 -9.347 -0.829 No H/Q in entry = 3 In of MODEL 10 1 H THR 20 H THR 20 -1.873 -6.153 -1.240 2 HA THR 20 HA THR 20 -0.447 -7.064 -3.650 3 HB THR 20 HB THR 20 -2.109 -4.553 -3.356 4 HG1 THR 20 HG1 THR 20 -2.528 -6.967 -4.770 5 HG23 THR 20 HG21 THR 20 -1.568 -3.920 -5.490 6 HG22 THR 20 HG22 THR 20 -1.043 -5.538 -5.955 7 HG21 THR 20 HG23 THR 20 -0.025 -4.547 -4.910 No H/Q in entry = 7 In of MODEL 10 1 H THR 21 H THR 21 1.645 -6.628 -3.531 2 HA THR 21 HA THR 21 2.845 -5.117 -1.513 3 HB THR 21 HB THR 21 4.435 -5.252 -3.960 4 HG1 THR 21 HG1 THR 21 3.427 -7.688 -2.923 5 HG22 THR 21 HG21 THR 21 5.124 -7.058 -1.791 6 HG21 THR 21 HG22 THR 21 4.933 -5.382 -1.274 7 HG23 THR 21 HG23 THR 21 6.073 -5.785 -2.559 No H/Q in entry = 7 In of MODEL 10 1 H CYS 22 H CYS 22 4.068 -3.137 -1.662 2 HA CYS 22 HA CYS 22 2.761 -1.193 -3.433 3 HB2 CYS 22 HB2 CYS 22 3.686 0.500 -1.807 4 HB3 CYS 22 HB3 CYS 22 2.485 -0.599 -1.138 No H/Q in entry = 4 In of MODEL 10 1 H TRP 23 H TRP 23 5.942 -2.178 -2.218 2 HA TRP 23 HA TRP 23 7.249 -0.481 -4.201 3 HB2 TRP 23 HB2 TRP 23 7.959 -0.811 -1.692 4 HB3 TRP 23 HB3 TRP 23 8.746 -2.258 -2.314 5 HD1 TRP 23 HD1 TRP 23 9.440 -0.555 -5.165 6 HE1 TRP 23 HE1 TRP 23 11.539 0.932 -5.083 7 HE3 TRP 23 HE3 TRP 23 9.944 -0.139 -0.094 8 HZ2 TRP 23 HZ2 TRP 23 13.189 2.124 -3.128 9 HZ3 TRP 23 HZ3 TRP 23 11.810 1.193 0.801 10 HH2 TRP 23 HH2 TRP 23 13.398 2.300 -0.686 No H/Q in entry = 10 In of MODEL 10 1 H ARG 24 H ARG 24 6.996 -3.879 -3.278 2 HA ARG 24 HA ARG 24 7.434 -5.814 -4.394 3 HB2 ARG 24 HB2 ARG 24 5.797 -4.647 -5.968 4 HB3 ARG 24 HB3 ARG 24 7.199 -4.212 -6.936 5 HG2 ARG 24 HG2 ARG 24 6.863 -7.065 -6.205 6 HG3 ARG 24 HG3 ARG 24 5.773 -6.385 -7.415 7 HD2 ARG 24 HD2 ARG 24 7.820 -5.532 -8.611 8 HD3 ARG 24 HD3 ARG 24 8.780 -6.502 -7.496 9 HE ARG 24 HE ARG 24 6.836 -8.144 -8.667 10 HH11 ARG 24 HH11 ARG 24 9.724 -6.396 -9.550 11 HH12 ARG 24 HH12 ARG 24 10.139 -7.481 -10.834 12 HH21 ARG 24 HH21 ARG 24 7.381 -9.573 -10.355 13 HH22 ARG 24 HH22 ARG 24 8.809 -9.285 -11.292 No H/Q in entry = 13 In of MODEL 10 1 H THR 25 H THR 25 9.623 -5.728 -3.571 2 HA THR 25 HA THR 25 11.572 -5.495 -5.753 3 HB THR 25 HB THR 25 12.540 -4.741 -3.059 4 HG1 THR 25 HG1 THR 25 10.598 -3.584 -3.142 5 HG23 THR 25 HG21 THR 25 14.229 -4.351 -4.493 6 HG22 THR 25 HG22 THR 25 13.400 -2.807 -4.684 7 HG21 THR 25 HG23 THR 25 13.154 -4.092 -5.867 No H/Q in entry = 7 In of MODEL 10 1 H SER 26 H SER 26 13.830 -6.309 -4.581 2 HA SER 26 HA SER 26 13.313 -9.098 -4.101 3 HB2 SER 26 HB2 SER 26 15.837 -7.461 -4.319 4 HB3 SER 26 HB3 SER 26 15.863 -9.174 -3.902 5 HG SER 26 HG SER 26 15.928 -8.305 -6.269 No H/Q in entry = 5 In of MODEL 10 1 H VAL 27 H VAL 27 14.208 -6.305 -2.206 2 HA VAL 27 HA VAL 27 14.558 -7.986 0.174 3 HB VAL 27 HB VAL 27 16.343 -6.359 -0.270 4 HG12 VAL 27 HG11 VAL 27 15.825 -3.927 0.082 5 HG11 VAL 27 HG12 VAL 27 14.116 -4.346 -0.043 6 HG13 VAL 27 HG13 VAL 27 15.193 -4.620 -1.412 7 HG22 VAL 27 HG21 VAL 27 16.657 -5.861 1.923 8 HG21 VAL 27 HG22 VAL 27 15.286 -6.955 2.107 9 HG23 VAL 27 HG23 VAL 27 15.030 -5.210 2.124 No H/Q in entry = 9 In of MODEL 10 1 H SER 28 H SER 28 12.523 -5.518 -1.227 2 HA SER 28 HA SER 28 10.977 -5.255 1.234 3 HB2 SER 28 HB2 SER 28 10.076 -3.878 -1.231 4 HB3 SER 28 HB3 SER 28 10.209 -3.269 0.419 5 HG SER 28 HG SER 28 12.365 -2.921 0.118 No H/Q in entry = 5 In of MODEL 10 1 H SER 29 H SER 29 9.617 -6.902 1.567 2 HA SER 29 HA SER 29 7.950 -7.794 -0.694 3 HB2 SER 29 HB2 SER 29 8.990 -9.327 1.691 4 HB3 SER 29 HB3 SER 29 7.689 -9.930 0.665 5 HG SER 29 HG SER 29 10.200 -9.128 -0.365 No H/Q in entry = 5 In of MODEL 10 1 H HIS 30 H HIS 30 7.429 -5.542 1.069 2 HA HIS 30 HA HIS 30 5.590 -6.154 3.093 3 HB2 HIS 30 HB2 HIS 30 5.514 -3.666 1.385 4 HB3 HIS 30 HB3 HIS 30 4.984 -3.844 3.054 5 HD1 HIS 30 HD1 HIS 30 6.775 -3.724 4.885 6 HD2 HIS 30 HD2 HIS 30 8.299 -3.404 1.033 7 HE1 HIS 30 HE1 HIS 30 9.156 -2.966 5.165 8 HE2 HIS 30 HE2 HIS 30 10.084 -2.864 2.825 No H/Q in entry = 8 In of MODEL 10 1 H TYR 31 H TYR 31 3.257 -4.898 2.691 2 HA TYR 31 HA TYR 31 1.990 -5.590 0.226 3 HB2 TYR 31 HB2 TYR 31 1.723 -7.403 2.595 4 HB3 TYR 31 HB3 TYR 31 0.342 -7.172 1.528 5 HD1 TYR 31 HD1 TYR 31 3.352 -8.981 2.067 6 HD2 TYR 31 HD2 TYR 31 0.739 -7.596 -0.993 7 HE1 TYR 31 HE1 TYR 31 4.268 -10.667 0.529 8 HE2 TYR 31 HE2 TYR 31 1.648 -9.279 -2.539 9 HH TYR 31 HH TYR 31 2.806 -11.533 -2.334 No H/Q in entry = 9 In of MODEL 10 1 H CYS 32 H CYS 32 -0.234 -4.932 0.149 2 HA CYS 32 HA CYS 32 -0.791 -2.785 2.032 3 HB2 CYS 32 HB2 CYS 32 -1.169 -3.084 -0.711 4 HB3 CYS 32 HB3 CYS 32 -2.793 -3.191 -0.041 No H/Q in entry = 4 In of MODEL 10 1 H THR 33 H THR 33 -2.335 -2.835 3.551 2 HA THR 33 HA THR 33 -3.851 -5.312 3.859 3 HB THR 33 HB THR 33 -4.164 -4.705 6.130 4 HG1 THR 33 HG1 THR 33 -3.191 -2.121 5.491 5 HG22 THR 33 HG21 THR 33 -1.493 -3.461 5.808 6 HG21 THR 33 HG22 THR 33 -1.709 -5.131 5.284 7 HG23 THR 33 HG23 THR 33 -2.048 -4.680 6.955 No H/Q in entry = 7 In of MODEL 10 1 H GLY 34 H GLY 34 -4.456 -2.936 1.983 2 HA3 GLY 34 HA2 GLY 34 -6.296 -1.755 1.266 3 HA2 GLY 34 HA3 GLY 34 -7.187 -3.158 1.836 No H/Q in entry = 3 In of MODEL 10 1 H ARG 35 H ARG 35 -5.355 -1.178 4.041 2 HA ARG 35 HA ARG 35 -7.880 -0.073 5.081 3 HB2 ARG 35 HB2 ARG 35 -6.452 -1.901 6.404 4 HB3 ARG 35 HB3 ARG 35 -5.578 -0.466 6.920 5 HG2 ARG 35 HG2 ARG 35 -8.037 0.397 7.404 6 HG3 ARG 35 HG3 ARG 35 -8.340 -1.336 7.541 7 HD2 ARG 35 HD2 ARG 35 -6.082 -1.131 8.995 8 HD3 ARG 35 HD3 ARG 35 -6.775 0.465 9.277 9 HE ARG 35 HE ARG 35 -8.671 -1.645 9.648 10 HH11 ARG 35 HH11 ARG 35 -6.083 0.128 11.176 11 HH12 ARG 35 HH12 ARG 35 -6.647 -0.188 12.783 12 HH21 ARG 35 HH21 ARG 35 -9.415 -2.062 11.760 13 HH22 ARG 35 HH22 ARG 35 -8.538 -1.432 13.114 No H/Q in entry = 13 In of MODEL 10 1 H SER 36 H SER 36 -4.407 0.429 4.719 2 HA SER 36 HA SER 36 -4.889 3.314 4.628 3 HB2 SER 36 HB2 SER 36 -3.127 1.874 6.566 4 HB3 SER 36 HB3 SER 36 -2.595 3.439 5.949 5 HG SER 36 HG SER 36 -4.862 2.811 7.493 No H/Q in entry = 5 In of MODEL 10 1 H CYS 37 H CYS 37 -3.397 4.484 3.390 2 HA CYS 37 HA CYS 37 -2.182 3.005 1.275 3 HB2 CYS 37 HB2 CYS 37 -2.175 5.939 1.984 4 HB3 CYS 37 HB3 CYS 37 -1.340 5.296 0.574 No H/Q in entry = 4 In of MODEL 10 1 H GLU 38 H GLU 38 -1.096 4.155 4.327 2 HA GLU 38 HA GLU 38 1.681 4.339 3.692 3 HB2 GLU 38 HB2 GLU 38 0.210 5.207 5.772 4 HB3 GLU 38 HB3 GLU 38 0.858 3.732 6.477 5 HG2 GLU 38 HG2 GLU 38 2.956 4.544 6.592 6 HG3 GLU 38 HG3 GLU 38 2.799 5.466 5.098 No H/Q in entry = 6 In of MODEL 10 1 H CYS 39 H CYS 39 2.589 2.548 2.843 2 HA CYS 39 HA CYS 39 1.935 -0.098 3.417 3 HB2 CYS 39 HB2 CYS 39 3.669 1.179 1.694 4 HB3 CYS 39 HB3 CYS 39 4.762 0.305 2.761 No H/Q in entry = 4 In of MODEL 10 1 HA PRO 40 HA PRO 40 3.491 -1.042 7.432 2 HB2 PRO 40 HB2 PRO 40 4.653 -3.475 6.163 3 HB3 PRO 40 HB3 PRO 40 3.596 -3.336 7.573 4 HG2 PRO 40 HG2 PRO 40 2.637 -4.179 5.237 5 HG3 PRO 40 HG3 PRO 40 1.682 -3.108 6.281 6 HD2 PRO 40 HD2 PRO 40 3.184 -2.475 3.780 7 HD3 PRO 40 HD3 PRO 40 1.646 -1.816 4.372 No H/Q in entry = 7 In of MODEL 10 1 H SER 41 H SER 41 5.596 -1.887 8.485 2 HA SER 41 HA SER 41 7.917 -0.827 7.012 3 HB2 SER 41 HB2 SER 41 8.743 0.232 8.972 4 HB3 SER 41 HB3 SER 41 7.033 0.657 8.891 5 HG SER 41 HG SER 41 8.378 -1.000 10.678 No H/Q in entry = 5 In of MODEL 10 1 H TYR 42 H TYR 42 6.989 -3.572 7.223 2 HA TYR 42 HA TYR 42 9.280 -4.732 8.671 3 HB2 TYR 42 HB2 TYR 42 6.683 -6.178 8.164 4 HB3 TYR 42 HB3 TYR 42 7.985 -6.636 9.257 5 HD1 TYR 42 HD1 TYR 42 4.842 -5.016 8.981 6 HD2 TYR 42 HD2 TYR 42 8.452 -5.018 11.233 7 HE1 TYR 42 HE1 TYR 42 3.686 -3.870 10.825 8 HE2 TYR 42 HE2 TYR 42 7.306 -3.873 13.082 9 HH TYR 42 HH TYR 42 4.784 -2.214 12.939 No H/Q in entry = 9 In of MODEL 10 1 HA PRO 43 HA PRO 43 10.070 -5.500 4.183 2 HB2 PRO 43 HB2 PRO 43 12.638 -6.267 5.491 3 HB3 PRO 43 HB3 PRO 43 12.360 -5.306 4.034 4 HG2 PRO 43 HG2 PRO 43 13.052 -4.130 6.318 5 HG3 PRO 43 HG3 PRO 43 11.861 -3.385 5.235 6 HD2 PRO 43 HD2 PRO 43 11.441 -4.832 7.810 7 HD3 PRO 43 HD3 PRO 43 10.565 -3.442 7.139 No H/Q in entry = 7 In of MODEL 10 1 H GLY 44 H GLY 44 8.929 -7.328 3.742 2 HA3 GLY 44 HA2 GLY 44 9.137 -9.755 5.179 3 HA2 GLY 44 HA3 GLY 44 8.411 -9.561 3.591 No H/Q in entry = 3 In of MODEL 11 1 H1 ALA 1 H3 ALA 1 -15.971 11.884 6.647 2 H2 ALA 1 H2 ALA 1 -14.928 13.244 6.727 3 H3 ALA 1 H1 ALA 1 -16.573 13.447 6.282 4 HA ALA 1 HA ALA 1 -16.271 12.329 4.280 5 HB2 ALA 1 HB1 ALA 1 -14.288 13.718 3.344 6 HB1 ALA 1 HB2 ALA 1 -14.270 14.446 4.950 7 HB3 ALA 1 HB3 ALA 1 -15.720 14.549 3.951 No H/Q in entry = 7 In of MODEL 11 1 H MET 2 H MET 2 -14.835 11.272 2.750 2 HA MET 2 HA MET 2 -12.930 9.520 4.134 3 HB2 MET 2 HB2 MET 2 -14.385 9.203 1.505 4 HB3 MET 2 HB3 MET 2 -13.174 8.075 2.099 5 HG2 MET 2 HG2 MET 2 -14.571 7.646 4.073 6 HG3 MET 2 HG3 MET 2 -15.794 8.736 3.424 7 HE3 MET 2 HE1 MET 2 -17.963 6.710 3.035 8 HE2 MET 2 HE2 MET 2 -17.899 6.821 1.276 9 HE1 MET 2 HE3 MET 2 -17.524 8.234 2.263 No H/Q in entry = 9 In of MODEL 11 1 H ASP 3 H ASP 3 -13.255 11.730 1.424 2 HA ASP 3 HA ASP 3 -11.728 12.768 0.097 3 HB2 ASP 3 HB2 ASP 3 -10.722 12.961 2.587 4 HB3 ASP 3 HB3 ASP 3 -9.427 12.043 1.824 No H/Q in entry = 4 In of MODEL 11 1 H CYS 4 H CYS 4 -9.554 12.412 -1.080 2 HA CYS 4 HA CYS 4 -9.480 9.595 -1.902 3 HB2 CYS 4 HB2 CYS 4 -8.862 12.176 -3.298 4 HB3 CYS 4 HB3 CYS 4 -8.151 10.675 -3.880 No H/Q in entry = 4 In of MODEL 11 1 H THR 5 H THR 5 -7.918 8.441 -0.996 2 HA THR 5 HA THR 5 -5.668 9.502 0.307 3 HB THR 5 HB THR 5 -4.839 7.154 0.323 4 HG1 THR 5 HG1 THR 5 -5.809 6.688 -1.799 5 HG23 THR 5 HG21 THR 5 -6.283 7.600 2.107 6 HG22 THR 5 HG22 THR 5 -6.887 6.109 1.386 7 HG21 THR 5 HG23 THR 5 -7.702 7.639 1.061 No H/Q in entry = 7 In of MODEL 11 1 H THR 6 H THR 6 -3.375 8.863 -0.265 2 HA THR 6 HA THR 6 -2.771 8.636 -3.079 3 HB THR 6 HB THR 6 -1.321 10.735 -2.989 4 HG1 THR 6 HG1 THR 6 -1.875 12.260 -1.468 5 HG22 THR 6 HG21 THR 6 -4.251 11.338 -2.773 6 HG21 THR 6 HG22 THR 6 -3.526 10.579 -4.191 7 HG23 THR 6 HG23 THR 6 -3.020 12.196 -3.700 No H/Q in entry = 7 In of MODEL 11 1 H GLY 7 H GLY 7 -1.225 7.147 -3.087 2 HA3 GLY 7 HA2 GLY 7 1.318 7.444 -2.083 3 HA2 GLY 7 HA3 GLY 7 0.424 6.626 -0.810 No H/Q in entry = 3 In of MODEL 11 1 HA PRO 8 HA PRO 8 1.995 3.401 -3.753 2 HB2 PRO 8 HB2 PRO 8 3.338 1.896 -1.982 3 HB3 PRO 8 HB3 PRO 8 4.049 3.350 -2.695 4 HG2 PRO 8 HG2 PRO 8 2.785 2.982 -0.006 5 HG3 PRO 8 HG3 PRO 8 4.262 3.864 -0.437 6 HD2 PRO 8 HD2 PRO 8 1.836 5.066 -0.020 7 HD3 PRO 8 HD3 PRO 8 3.103 5.738 -1.063 No H/Q in entry = 7 In of MODEL 11 1 H CYS 9 H CYS 9 0.695 2.999 -0.470 2 HA CYS 9 HA CYS 9 -0.284 0.365 -0.916 3 HB2 CYS 9 HB2 CYS 9 -0.082 2.153 1.276 4 HB3 CYS 9 HB3 CYS 9 -1.774 1.685 1.144 No H/Q in entry = 4 In of MODEL 11 1 H CYS 10 H CYS 10 -1.691 3.583 -1.185 2 HA CYS 10 HA CYS 10 -4.239 2.413 -2.032 3 HB2 CYS 10 HB2 CYS 10 -5.177 4.637 -1.777 4 HB3 CYS 10 HB3 CYS 10 -4.295 4.200 -0.318 No H/Q in entry = 4 In of MODEL 11 1 H ARG 11 H ARG 11 -5.244 3.052 -3.995 2 HA ARG 11 HA ARG 11 -3.438 3.217 -6.177 3 HB2 ARG 11 HB2 ARG 11 -6.337 2.927 -5.811 4 HB3 ARG 11 HB3 ARG 11 -5.876 3.773 -7.282 5 HG2 ARG 11 HG2 ARG 11 -5.132 1.910 -8.261 6 HG3 ARG 11 HG3 ARG 11 -4.329 1.346 -6.795 7 HD2 ARG 11 HD2 ARG 11 -6.727 0.848 -5.962 8 HD3 ARG 11 HD3 ARG 11 -7.169 0.961 -7.665 9 HE ARG 11 HE ARG 11 -5.748 -1.175 -6.384 10 HH11 ARG 11 HH11 ARG 11 -6.269 0.475 -9.414 11 HH12 ARG 11 HH12 ARG 11 -5.822 -0.891 -10.379 12 HH21 ARG 11 HH21 ARG 11 -5.160 -2.973 -7.651 13 HH22 ARG 11 HH22 ARG 11 -5.192 -2.850 -9.378 No H/Q in entry = 13 In of MODEL 11 1 H GLN 12 H GLN 12 -6.235 5.327 -6.099 2 HA GLN 12 HA GLN 12 -4.463 7.664 -6.228 3 HB2 GLN 12 HB2 GLN 12 -6.330 8.490 -7.930 4 HB3 GLN 12 HB3 GLN 12 -4.911 7.602 -8.465 5 HG2 GLN 12 HG2 GLN 12 -6.098 5.698 -8.909 6 HG3 GLN 12 HG3 GLN 12 -7.357 6.078 -7.734 7 HE21 GLN 12 HE21 GLN 12 -6.227 6.517 -10.970 8 HE22 GLN 12 HE22 GLN 12 -7.644 7.289 -11.587 No H/Q in entry = 8 In of MODEL 11 1 H CYS 13 H CYS 13 -7.382 6.213 -5.155 2 HA CYS 13 HA CYS 13 -8.064 8.701 -3.756 3 HB2 CYS 13 HB2 CYS 13 -9.808 7.067 -5.531 4 HB3 CYS 13 HB3 CYS 13 -10.534 7.792 -4.101 No H/Q in entry = 4 In of MODEL 11 1 H LYS 14 H LYS 14 -8.025 5.192 -3.762 2 HA LYS 14 HA LYS 14 -8.435 5.271 -0.871 3 HB2 LYS 14 HB2 LYS 14 -10.128 3.766 -2.833 4 HB3 LYS 14 HB3 LYS 14 -9.879 3.127 -1.214 5 HG2 LYS 14 HG2 LYS 14 -11.763 4.311 -0.821 6 HG3 LYS 14 HG3 LYS 14 -10.590 5.603 -0.554 7 HD2 LYS 14 HD2 LYS 14 -11.179 6.707 -2.441 8 HD3 LYS 14 HD3 LYS 14 -11.485 5.220 -3.341 9 HE2 LYS 14 HE2 LYS 14 -13.489 5.113 -1.542 10 HE3 LYS 14 HE3 LYS 14 -13.307 6.859 -1.699 11 HZ1 LYS 14 HZ1 LYS 14 -13.358 6.349 -4.212 12 HZ3 LYS 14 HZ2 LYS 14 -14.812 6.351 -3.348 13 HZ2 LYS 14 HZ3 LYS 14 -14.069 4.885 -3.747 No H/Q in entry = 13 In of MODEL 11 1 H LEU 15 H LEU 15 -7.893 3.184 0.172 2 HA LEU 15 HA LEU 15 -5.342 2.325 -0.484 3 HB2 LEU 15 HB2 LEU 15 -5.800 0.417 1.056 4 HB3 LEU 15 HB3 LEU 15 -6.168 1.995 1.725 5 HG LEU 15 HG LEU 15 -8.598 1.389 0.799 6 HD12 LEU 15 HD11 LEU 15 -8.837 -1.113 1.538 7 HD11 LEU 15 HD12 LEU 15 -7.145 -1.198 1.050 8 HD13 LEU 15 HD13 LEU 15 -8.374 -0.701 -0.113 9 HD23 LEU 15 HD21 LEU 15 -8.028 0.009 3.326 10 HD22 LEU 15 HD22 LEU 15 -9.158 1.316 2.972 11 HD21 LEU 15 HD23 LEU 15 -7.452 1.674 3.239 No H/Q in entry = 11 In of MODEL 11 1 H LYS 16 H LYS 16 -4.503 0.535 -1.538 2 HA LYS 16 HA LYS 16 -6.151 -0.536 -3.644 3 HB2 LYS 16 HB2 LYS 16 -3.266 -1.049 -2.900 4 HB3 LYS 16 HB3 LYS 16 -4.057 -1.717 -4.321 5 HG2 LYS 16 HG2 LYS 16 -4.572 0.741 -4.909 6 HG3 LYS 16 HG3 LYS 16 -3.305 1.116 -3.740 7 HD2 LYS 16 HD2 LYS 16 -1.948 -0.667 -5.099 8 HD3 LYS 16 HD3 LYS 16 -3.114 -0.286 -6.369 9 HE2 LYS 16 HE2 LYS 16 -2.221 1.741 -6.750 10 HE3 LYS 16 HE3 LYS 16 -1.957 2.055 -5.035 11 HZ2 LYS 16 HZ1 LYS 16 -0.232 0.480 -6.863 12 HZ1 LYS 16 HZ2 LYS 16 -0.029 0.503 -5.184 13 HZ3 LYS 16 HZ3 LYS 16 0.152 1.928 -6.076 No H/Q in entry = 13 In of MODEL 11 1 HA PRO 17 HA PRO 17 -7.470 -4.426 -2.069 2 HB2 PRO 17 HB2 PRO 17 -5.849 -5.755 -4.190 3 HB3 PRO 17 HB3 PRO 17 -7.556 -5.964 -3.782 4 HG2 PRO 17 HG2 PRO 17 -6.839 -4.563 -5.928 5 HG3 PRO 17 HG3 PRO 17 -8.198 -4.043 -4.915 6 HD2 PRO 17 HD2 PRO 17 -5.431 -2.943 -5.090 7 HD3 PRO 17 HD3 PRO 17 -6.967 -2.099 -4.808 No H/Q in entry = 7 In of MODEL 11 1 H ALA 18 H ALA 18 -6.790 -5.715 -0.455 2 HA ALA 18 HA ALA 18 -4.286 -5.563 0.681 3 HB3 ALA 18 HB1 ALA 18 -6.434 -7.649 0.877 4 HB1 ALA 18 HB2 ALA 18 -5.993 -6.398 2.039 5 HB2 ALA 18 HB3 ALA 18 -4.931 -7.783 1.790 No H/Q in entry = 5 In of MODEL 11 1 H GLY 19 H GLY 19 -2.392 -6.075 -0.202 2 HA3 GLY 19 HA2 GLY 19 -1.099 -8.247 -0.616 3 HA2 GLY 19 HA3 GLY 19 -2.241 -8.454 -1.935 No H/Q in entry = 3 In of MODEL 11 1 H THR 20 H THR 20 -1.903 -5.265 -1.939 2 HA THR 20 HA THR 20 -0.117 -5.269 -4.171 3 HB THR 20 HB THR 20 -1.046 -2.796 -2.733 4 HG1 THR 20 HG1 THR 20 -2.986 -3.565 -3.001 5 HG22 THR 20 HG21 THR 20 -1.422 -2.558 -5.474 6 HG21 THR 20 HG22 THR 20 0.141 -3.353 -5.291 7 HG23 THR 20 HG23 THR 20 -0.160 -1.807 -4.499 No H/Q in entry = 7 In of MODEL 11 1 H THR 21 H THR 21 2.016 -5.320 -4.008 2 HA THR 21 HA THR 21 3.412 -4.857 -1.595 3 HB THR 21 HB THR 21 5.230 -4.628 -3.754 4 HG1 THR 21 HG1 THR 21 3.391 -6.734 -4.192 5 HG21 THR 21 HG21 THR 21 4.449 -6.934 -2.002 6 HG23 THR 21 HG22 THR 21 5.825 -5.846 -1.821 7 HG22 THR 21 HG23 THR 21 5.778 -6.994 -3.160 No H/Q in entry = 7 In of MODEL 11 1 H CYS 22 H CYS 22 4.961 -3.230 -1.109 2 HA CYS 22 HA CYS 22 4.153 -0.610 -2.092 3 HB2 CYS 22 HB2 CYS 22 4.706 -1.494 0.423 4 HB3 CYS 22 HB3 CYS 22 6.248 -0.771 -0.021 No H/Q in entry = 4 In of MODEL 11 1 H TRP 23 H TRP 23 7.316 -2.010 -1.220 2 HA TRP 23 HA TRP 23 8.546 -0.413 -3.335 3 HB2 TRP 23 HB2 TRP 23 9.525 -0.286 -1.079 4 HB3 TRP 23 HB3 TRP 23 9.829 -2.020 -1.118 5 HD1 TRP 23 HD1 TRP 23 10.541 0.052 -4.237 6 HE1 TRP 23 HE1 TRP 23 13.085 0.127 -4.621 7 HE3 TRP 23 HE3 TRP 23 12.087 -2.116 0.128 8 HZ2 TRP 23 HZ2 TRP 23 15.436 -0.632 -3.255 9 HZ3 TRP 23 HZ3 TRP 23 14.501 -2.405 0.511 10 HH2 TRP 23 HH2 TRP 23 16.139 -1.678 -1.146 No H/Q in entry = 10 In of MODEL 11 1 H ARG 24 H ARG 24 9.215 -3.653 -2.056 2 HA ARG 24 HA ARG 24 9.711 -5.627 -3.072 3 HB2 ARG 24 HB2 ARG 24 7.423 -5.276 -4.014 4 HB3 ARG 24 HB3 ARG 24 8.161 -4.512 -5.414 5 HG2 ARG 24 HG2 ARG 24 9.512 -6.814 -5.433 6 HG3 ARG 24 HG3 ARG 24 8.024 -7.362 -4.658 7 HD2 ARG 24 HD2 ARG 24 6.739 -6.365 -6.528 8 HD3 ARG 24 HD3 ARG 24 8.263 -5.956 -7.315 9 HE ARG 24 HE ARG 24 8.412 -8.649 -6.831 10 HH11 ARG 24 HH11 ARG 24 6.220 -6.550 -8.555 11 HH12 ARG 24 HH12 ARG 24 5.775 -7.759 -9.712 12 HH21 ARG 24 HH21 ARG 24 7.828 -10.240 -8.352 13 HH22 ARG 24 HH22 ARG 24 6.687 -9.854 -9.597 No H/Q in entry = 13 In of MODEL 11 1 H THR 25 H THR 25 11.910 -5.437 -3.263 2 HA THR 25 HA THR 25 12.949 -4.274 -5.756 3 HB THR 25 HB THR 25 14.814 -5.044 -3.581 4 HG1 THR 25 HG1 THR 25 13.356 -4.090 -2.276 5 HG22 THR 25 HG21 THR 25 15.694 -2.734 -4.105 6 HG21 THR 25 HG22 THR 25 14.560 -2.718 -5.455 7 HG23 THR 25 HG23 THR 25 15.828 -3.942 -5.383 No H/Q in entry = 7 In of MODEL 11 1 H SER 26 H SER 26 12.858 -7.168 -3.789 2 HA SER 26 HA SER 26 13.351 -8.878 -5.967 3 HB2 SER 26 HB2 SER 26 15.581 -9.768 -4.798 4 HB3 SER 26 HB3 SER 26 15.615 -8.522 -6.046 5 HG SER 26 HG SER 26 16.794 -8.124 -3.984 No H/Q in entry = 5 In of MODEL 11 1 H VAL 27 H VAL 27 14.615 -9.202 -2.681 2 HA VAL 27 HA VAL 27 12.892 -11.525 -2.286 3 HB VAL 27 HB VAL 27 15.280 -11.763 -1.764 4 HG13 VAL 27 HG11 VAL 27 15.829 -9.525 -1.086 5 HG12 VAL 27 HG12 VAL 27 16.193 -10.624 0.244 6 HG11 VAL 27 HG13 VAL 27 14.738 -9.630 0.295 7 HG22 VAL 27 HG21 VAL 27 14.922 -13.125 0.017 8 HG21 VAL 27 HG22 VAL 27 13.239 -12.780 -0.380 9 HG23 VAL 27 HG23 VAL 27 14.037 -11.896 0.920 No H/Q in entry = 9 In of MODEL 11 1 H SER 28 H SER 28 13.391 -8.282 -1.085 2 HA SER 28 HA SER 28 11.525 -8.647 1.110 3 HB2 SER 28 HB2 SER 28 12.461 -5.927 0.369 4 HB3 SER 28 HB3 SER 28 12.330 -6.681 1.958 5 HG SER 28 HG SER 28 14.494 -6.394 0.472 No H/Q in entry = 5 In of MODEL 11 1 H SER 29 H SER 29 9.417 -8.231 1.018 2 HA SER 29 HA SER 29 8.402 -6.467 -1.099 3 HB2 SER 29 HB2 SER 29 7.506 -9.276 -0.483 4 HB3 SER 29 HB3 SER 29 6.428 -8.119 -1.263 5 HG SER 29 HG SER 29 8.876 -9.165 -2.206 No H/Q in entry = 5 In of MODEL 11 1 H HIS 30 H HIS 30 6.963 -5.016 -0.401 2 HA HIS 30 HA HIS 30 5.946 -5.311 2.340 3 HB2 HIS 30 HB2 HIS 30 6.306 -2.844 0.628 4 HB3 HIS 30 HB3 HIS 30 5.587 -2.843 2.235 5 HD1 HIS 30 HD1 HIS 30 7.188 -2.190 3.988 6 HD2 HIS 30 HD2 HIS 30 9.081 -4.095 0.818 7 HE1 HIS 30 HE1 HIS 30 9.634 -2.193 4.571 8 HE2 HIS 30 HE2 HIS 30 10.749 -3.430 2.680 No H/Q in entry = 8 In of MODEL 11 1 H TYR 31 H TYR 31 4.258 -6.745 1.546 2 HA TYR 31 HA TYR 31 2.318 -5.949 -0.334 3 HB2 TYR 31 HB2 TYR 31 2.076 -7.892 1.972 4 HB3 TYR 31 HB3 TYR 31 0.931 -7.750 0.643 5 HD1 TYR 31 HD1 TYR 31 2.088 -7.929 -1.768 6 HD2 TYR 31 HD2 TYR 31 3.654 -9.564 1.833 7 HE1 TYR 31 HE1 TYR 31 3.405 -9.539 -3.079 8 HE2 TYR 31 HE2 TYR 31 4.975 -11.179 0.533 9 HH TYR 31 HH TYR 31 4.421 -11.883 -2.633 No H/Q in entry = 9 In of MODEL 11 1 H CYS 32 H CYS 32 0.360 -4.934 -0.134 2 HA CYS 32 HA CYS 32 0.036 -3.263 2.214 3 HB2 CYS 32 HB2 CYS 32 -0.229 -2.447 -0.182 4 HB3 CYS 32 HB3 CYS 32 -1.746 -3.338 -0.220 No H/Q in entry = 4 In of MODEL 11 1 H THR 33 H THR 33 -1.472 -3.495 3.754 2 HA THR 33 HA THR 33 -2.944 -5.952 3.889 3 HB THR 33 HB THR 33 -2.053 -5.150 5.937 4 HG1 THR 33 HG1 THR 33 -4.802 -4.479 6.030 5 HG23 THR 33 HG21 THR 33 -1.692 -2.978 6.189 6 HG22 THR 33 HG22 THR 33 -3.387 -2.853 6.660 7 HG21 THR 33 HG23 THR 33 -2.912 -2.556 4.987 No H/Q in entry = 7 In of MODEL 11 1 H GLY 34 H GLY 34 -3.583 -3.081 2.338 2 HA3 GLY 34 HA2 GLY 34 -5.477 -2.233 1.361 3 HA2 GLY 34 HA3 GLY 34 -6.235 -3.781 1.700 No H/Q in entry = 3 In of MODEL 11 1 H ARG 35 H ARG 35 -4.903 -1.807 4.245 2 HA ARG 35 HA ARG 35 -7.630 -1.377 5.254 3 HB2 ARG 35 HB2 ARG 35 -5.878 -2.659 6.617 4 HB3 ARG 35 HB3 ARG 35 -5.094 -1.104 6.856 5 HG2 ARG 35 HG2 ARG 35 -6.858 -0.271 8.126 6 HG3 ARG 35 HG3 ARG 35 -7.983 -1.495 7.535 7 HD2 ARG 35 HD2 ARG 35 -6.838 -3.213 8.779 8 HD3 ARG 35 HD3 ARG 35 -5.587 -2.072 9.272 9 HE ARG 35 HE ARG 35 -8.175 -2.411 10.449 10 HH11 ARG 35 HH11 ARG 35 -5.599 -0.126 9.887 11 HH12 ARG 35 HH12 ARG 35 -6.007 0.860 11.251 12 HH21 ARG 35 HH21 ARG 35 -8.713 -1.116 12.244 13 HH22 ARG 35 HH22 ARG 35 -7.775 0.298 12.589 No H/Q in entry = 13 In of MODEL 11 1 H SER 36 H SER 36 -4.670 0.233 4.347 2 HA SER 36 HA SER 36 -5.995 2.742 4.094 3 HB2 SER 36 HB2 SER 36 -4.605 3.988 5.737 4 HB3 SER 36 HB3 SER 36 -5.689 2.829 6.506 5 HG SER 36 HG SER 36 -2.899 2.697 6.161 No H/Q in entry = 5 In of MODEL 11 1 H CYS 37 H CYS 37 -4.485 4.469 3.356 2 HA CYS 37 HA CYS 37 -2.691 3.407 1.410 3 HB2 CYS 37 HB2 CYS 37 -4.080 5.500 1.146 4 HB3 CYS 37 HB3 CYS 37 -2.956 6.298 2.241 No H/Q in entry = 4 In of MODEL 11 1 H GLU 38 H GLU 38 -2.343 4.568 4.647 2 HA GLU 38 HA GLU 38 0.359 5.338 4.601 3 HB2 GLU 38 HB2 GLU 38 -1.562 5.438 6.471 4 HB3 GLU 38 HB3 GLU 38 -0.697 4.018 7.043 5 HG2 GLU 38 HG2 GLU 38 1.355 5.731 6.601 6 HG3 GLU 38 HG3 GLU 38 0.075 6.845 7.080 No H/Q in entry = 6 In of MODEL 11 1 H CYS 39 H CYS 39 1.446 3.798 3.309 2 HA CYS 39 HA CYS 39 1.485 1.045 3.697 3 HB2 CYS 39 HB2 CYS 39 2.719 2.801 1.982 4 HB3 CYS 39 HB3 CYS 39 4.076 2.181 2.917 No H/Q in entry = 4 In of MODEL 11 1 HA PRO 40 HA PRO 40 3.274 1.018 7.859 2 HB2 PRO 40 HB2 PRO 40 3.379 -1.880 7.181 3 HB3 PRO 40 HB3 PRO 40 2.754 -1.085 8.630 4 HG2 PRO 40 HG2 PRO 40 1.090 -2.065 6.799 5 HG3 PRO 40 HG3 PRO 40 0.741 -0.531 7.618 6 HD2 PRO 40 HD2 PRO 40 1.760 -1.017 4.853 7 HD3 PRO 40 HD3 PRO 40 0.634 0.224 5.440 No H/Q in entry = 7 In of MODEL 11 1 H SER 41 H SER 41 5.241 -0.219 8.781 2 HA SER 41 HA SER 41 7.373 -0.238 6.745 3 HB2 SER 41 HB2 SER 41 7.250 0.962 9.471 4 HB3 SER 41 HB3 SER 41 8.791 0.289 8.941 5 HG SER 41 HG SER 41 8.852 1.720 7.278 No H/Q in entry = 5 In of MODEL 11 1 H TYR 42 H TYR 42 5.835 -2.521 7.448 2 HA TYR 42 HA TYR 42 7.822 -4.132 8.913 3 HB2 TYR 42 HB2 TYR 42 4.927 -4.875 8.503 4 HB3 TYR 42 HB3 TYR 42 6.078 -5.586 9.629 5 HD1 TYR 42 HD1 TYR 42 6.966 -4.063 11.510 6 HD2 TYR 42 HD2 TYR 42 3.506 -3.164 9.204 7 HE1 TYR 42 HE1 TYR 42 6.201 -2.525 13.269 8 HE2 TYR 42 HE2 TYR 42 2.731 -1.622 10.956 9 HH TYR 42 HH TYR 42 4.700 -0.518 13.435 No H/Q in entry = 9 In of MODEL 11 1 HA PRO 43 HA PRO 43 8.315 -5.435 4.506 2 HB2 PRO 43 HB2 PRO 43 10.640 -6.705 5.872 3 HB3 PRO 43 HB3 PRO 43 10.578 -5.823 4.343 4 HG2 PRO 43 HG2 PRO 43 11.586 -4.681 6.525 5 HG3 PRO 43 HG3 PRO 43 10.596 -3.750 5.385 6 HD2 PRO 43 HD2 PRO 43 9.879 -4.844 8.067 7 HD3 PRO 43 HD3 PRO 43 9.366 -3.333 7.289 No H/Q in entry = 7 In of MODEL 11 1 H GLY 44 H GLY 44 7.211 -7.148 3.810 2 HA3 GLY 44 HA2 GLY 44 7.472 -9.685 5.283 3 HA2 GLY 44 HA3 GLY 44 5.876 -9.071 4.878 No H/Q in entry = 3 In of MODEL 12 1 H1 ALA 1 H1 ALA 1 -14.020 16.915 -3.527 2 H2 ALA 1 H3 ALA 1 -12.924 16.288 -4.687 3 H3 ALA 1 H2 ALA 1 -14.606 15.987 -4.847 4 HA ALA 1 HA ALA 1 -14.663 14.515 -3.154 5 HB1 ALA 1 HB1 ALA 1 -13.637 13.261 -4.758 6 HB2 ALA 1 HB2 ALA 1 -12.412 13.170 -3.492 7 HB3 ALA 1 HB3 ALA 1 -12.218 14.306 -4.827 No H/Q in entry = 7 In of MODEL 12 1 H MET 2 H MET 2 -13.538 13.411 -1.326 2 HA MET 2 HA MET 2 -11.343 14.612 -0.011 3 HB2 MET 2 HB2 MET 2 -13.496 16.196 0.262 4 HB3 MET 2 HB3 MET 2 -13.783 15.100 1.606 5 HG2 MET 2 HG2 MET 2 -12.590 17.014 2.398 6 HG3 MET 2 HG3 MET 2 -11.526 15.610 2.459 7 HE3 MET 2 HE1 MET 2 -10.227 18.825 2.431 8 HE2 MET 2 HE2 MET 2 -8.804 18.073 1.711 9 HE1 MET 2 HE3 MET 2 -9.735 17.208 2.933 No H/Q in entry = 9 In of MODEL 12 1 H ASP 3 H ASP 3 -10.831 13.580 2.003 2 HA ASP 3 HA ASP 3 -10.631 11.772 3.367 3 HB2 ASP 3 HB2 ASP 3 -13.163 12.584 3.698 4 HB3 ASP 3 HB3 ASP 3 -13.479 10.984 3.032 No H/Q in entry = 4 In of MODEL 12 1 H CYS 4 H CYS 4 -10.230 11.453 0.521 2 HA CYS 4 HA CYS 4 -11.219 8.772 -0.053 3 HB2 CYS 4 HB2 CYS 4 -10.414 11.028 -1.627 4 HB3 CYS 4 HB3 CYS 4 -9.428 9.641 -2.075 No H/Q in entry = 4 In of MODEL 12 1 H THR 5 H THR 5 -8.301 10.413 0.903 2 HA THR 5 HA THR 5 -6.252 9.662 1.544 3 HB THR 5 HB THR 5 -7.067 6.818 1.642 4 HG1 THR 5 HG1 THR 5 -8.903 7.250 2.538 5 HG23 THR 5 HG21 THR 5 -5.652 6.708 3.347 6 HG22 THR 5 HG22 THR 5 -6.341 8.135 4.123 7 HG21 THR 5 HG23 THR 5 -5.122 8.319 2.861 No H/Q in entry = 7 In of MODEL 12 1 H THR 6 H THR 6 -4.854 9.858 -0.095 2 HA THR 6 HA THR 6 -4.676 7.628 -2.011 3 HB THR 6 HB THR 6 -4.144 9.133 -3.784 4 HG1 THR 6 HG1 THR 6 -4.165 11.193 -1.836 5 HG21 THR 6 HG21 THR 6 -6.613 9.109 -2.764 6 HG23 THR 6 HG22 THR 6 -6.157 10.053 -4.182 7 HG22 THR 6 HG23 THR 6 -6.243 10.825 -2.599 No H/Q in entry = 7 In of MODEL 12 1 H GLY 7 H GLY 7 -2.694 6.764 -2.331 2 HA3 GLY 7 HA2 GLY 7 -0.248 8.112 -1.923 3 HA2 GLY 7 HA3 GLY 7 -0.643 7.190 -0.480 No H/Q in entry = 3 In of MODEL 12 1 HA PRO 8 HA PRO 8 1.933 4.490 -3.293 2 HB2 PRO 8 HB2 PRO 8 2.476 3.360 -0.593 3 HB3 PRO 8 HB3 PRO 8 3.596 3.700 -1.917 4 HG2 PRO 8 HG2 PRO 8 3.499 5.287 0.218 5 HG3 PRO 8 HG3 PRO 8 3.719 5.960 -1.408 6 HD2 PRO 8 HD2 PRO 8 1.279 5.918 0.313 7 HD3 PRO 8 HD3 PRO 8 1.858 7.178 -0.795 No H/Q in entry = 7 In of MODEL 12 1 H CYS 9 H CYS 9 0.494 3.190 -0.294 2 HA CYS 9 HA CYS 9 -0.511 0.903 -1.788 3 HB2 CYS 9 HB2 CYS 9 -0.235 1.548 1.132 4 HB3 CYS 9 HB3 CYS 9 -1.270 0.225 0.605 No H/Q in entry = 4 In of MODEL 12 1 H CYS 10 H CYS 10 -1.825 3.027 -2.693 2 HA CYS 10 HA CYS 10 -4.531 2.564 -1.722 3 HB2 CYS 10 HB2 CYS 10 -3.051 5.066 -1.350 4 HB3 CYS 10 HB3 CYS 10 -4.606 5.284 -2.148 No H/Q in entry = 4 In of MODEL 12 1 H ARG 11 H ARG 11 -6.167 3.143 -3.245 2 HA ARG 11 HA ARG 11 -5.172 3.099 -5.993 3 HB2 ARG 11 HB2 ARG 11 -7.717 2.303 -4.658 4 HB3 ARG 11 HB3 ARG 11 -7.781 2.768 -6.352 5 HG2 ARG 11 HG2 ARG 11 -5.723 1.063 -6.452 6 HG3 ARG 11 HG3 ARG 11 -6.601 0.381 -5.081 7 HD2 ARG 11 HD2 ARG 11 -8.635 0.801 -6.806 8 HD3 ARG 11 HD3 ARG 11 -7.321 0.485 -7.938 9 HE ARG 11 HE ARG 11 -7.325 -1.709 -7.281 10 HH11 ARG 11 HH11 ARG 11 -9.135 0.170 -4.963 11 HH12 ARG 11 HH12 ARG 11 -9.723 -1.218 -4.110 12 HH21 ARG 11 HH21 ARG 11 -8.097 -3.535 -6.160 13 HH22 ARG 11 HH22 ARG 11 -9.133 -3.321 -4.789 No H/Q in entry = 13 In of MODEL 12 1 H GLN 12 H GLN 12 -5.030 5.550 -4.490 2 HA GLN 12 HA GLN 12 -5.328 7.774 -4.875 3 HB2 GLN 12 HB2 GLN 12 -5.479 6.769 -7.334 4 HB3 GLN 12 HB3 GLN 12 -7.143 7.316 -7.186 5 HG2 GLN 12 HG2 GLN 12 -6.077 9.115 -8.171 6 HG3 GLN 12 HG3 GLN 12 -6.124 9.561 -6.466 7 HE21 GLN 12 HE21 GLN 12 -4.291 10.112 -8.862 8 HE22 GLN 12 HE22 GLN 12 -2.707 9.866 -8.218 No H/Q in entry = 8 In of MODEL 12 1 H CYS 13 H CYS 13 -7.529 5.795 -3.736 2 HA CYS 13 HA CYS 13 -9.166 7.759 -2.622 3 HB2 CYS 13 HB2 CYS 13 -10.009 6.829 -5.255 4 HB3 CYS 13 HB3 CYS 13 -11.250 6.594 -4.029 No H/Q in entry = 4 In of MODEL 12 1 H LYS 14 H LYS 14 -8.792 4.401 -3.589 2 HA LYS 14 HA LYS 14 -10.156 3.618 -1.098 3 HB2 LYS 14 HB2 LYS 14 -11.110 3.000 -3.522 4 HB3 LYS 14 HB3 LYS 14 -9.976 1.670 -3.334 5 HG2 LYS 14 HG2 LYS 14 -11.899 0.761 -2.481 6 HG3 LYS 14 HG3 LYS 14 -11.126 1.375 -1.018 7 HD2 LYS 14 HD2 LYS 14 -12.543 3.547 -1.772 8 HD3 LYS 14 HD3 LYS 14 -13.586 2.261 -2.382 9 HE2 LYS 14 HE2 LYS 14 -14.420 2.288 -0.291 10 HE3 LYS 14 HE3 LYS 14 -13.006 1.302 0.075 11 HZ2 LYS 14 HZ1 LYS 14 -13.567 3.451 1.445 12 HZ1 LYS 14 HZ2 LYS 14 -12.719 4.212 0.195 13 HZ3 LYS 14 HZ3 LYS 14 -11.965 3.015 1.121 No H/Q in entry = 13 In of MODEL 12 1 H LEU 15 H LEU 15 -9.132 2.197 0.225 2 HA LEU 15 HA LEU 15 -6.386 1.974 0.231 3 HB2 LEU 15 HB2 LEU 15 -8.326 -0.025 1.395 4 HB3 LEU 15 HB3 LEU 15 -6.654 0.192 1.874 5 HG LEU 15 HG LEU 15 -8.725 2.363 2.155 6 HD11 LEU 15 HD11 LEU 15 -8.043 0.077 3.946 7 HD13 LEU 15 HD12 LEU 15 -9.612 0.797 3.587 8 HD12 LEU 15 HD13 LEU 15 -8.480 1.635 4.648 9 HD21 LEU 15 HD21 LEU 15 -5.909 1.960 3.097 10 HD23 LEU 15 HD22 LEU 15 -7.009 3.050 3.942 11 HD22 LEU 15 HD23 LEU 15 -6.611 3.336 2.248 No H/Q in entry = 11 In of MODEL 12 1 H LYS 16 H LYS 16 -4.954 0.835 -0.905 2 HA LYS 16 HA LYS 16 -5.584 -0.693 -3.116 3 HB2 LYS 16 HB2 LYS 16 -3.167 -0.211 -1.505 4 HB3 LYS 16 HB3 LYS 16 -3.151 -1.722 -2.405 5 HG2 LYS 16 HG2 LYS 16 -4.081 0.402 -4.090 6 HG3 LYS 16 HG3 LYS 16 -2.547 0.849 -3.342 7 HD2 LYS 16 HD2 LYS 16 -1.393 -0.656 -4.543 8 HD3 LYS 16 HD3 LYS 16 -2.623 -1.903 -4.333 9 HE2 LYS 16 HE2 LYS 16 -3.811 -1.230 -6.196 10 HE3 LYS 16 HE3 LYS 16 -3.156 0.406 -6.150 11 HZ2 LYS 16 HZ1 LYS 16 -1.926 -2.054 -7.199 12 HZ1 LYS 16 HZ2 LYS 16 -0.940 -0.785 -6.670 13 HZ3 LYS 16 HZ3 LYS 16 -2.050 -0.528 -7.920 No H/Q in entry = 13 In of MODEL 12 1 HA PRO 17 HA PRO 17 -6.895 -4.695 -1.846 2 HB2 PRO 17 HB2 PRO 17 -5.248 -6.303 -3.408 3 HB3 PRO 17 HB3 PRO 17 -6.778 -5.593 -3.930 4 HG2 PRO 17 HG2 PRO 17 -3.987 -4.650 -4.409 5 HG3 PRO 17 HG3 PRO 17 -5.386 -4.621 -5.498 6 HD2 PRO 17 HD2 PRO 17 -4.548 -2.406 -4.246 7 HD3 PRO 17 HD3 PRO 17 -6.277 -2.722 -4.502 No H/Q in entry = 7 In of MODEL 12 1 H ALA 18 H ALA 18 -6.418 -5.543 0.069 2 HA ALA 18 HA ALA 18 -4.076 -5.401 1.464 3 HB3 ALA 18 HB1 ALA 18 -5.912 -7.770 1.696 4 HB1 ALA 18 HB2 ALA 18 -6.344 -6.166 2.287 5 HB2 ALA 18 HB3 ALA 18 -4.947 -7.006 2.959 No H/Q in entry = 5 In of MODEL 12 1 H GLY 19 H GLY 19 -2.105 -6.166 1.129 2 HA3 GLY 19 HA2 GLY 19 -0.644 -8.086 0.958 3 HA2 GLY 19 HA3 GLY 19 -1.815 -8.816 -0.131 No H/Q in entry = 3 In of MODEL 12 1 H THR 20 H THR 20 -1.070 -5.458 -0.483 2 HA THR 20 HA THR 20 0.348 -6.075 -2.981 3 HB THR 20 HB THR 20 -1.110 -3.558 -2.151 4 HG1 THR 20 HG1 THR 20 -1.807 -5.511 -4.084 5 HG21 THR 20 HG21 THR 20 0.837 -3.370 -3.837 6 HG23 THR 20 HG22 THR 20 -0.719 -2.631 -4.220 7 HG22 THR 20 HG23 THR 20 -0.274 -4.176 -4.946 No H/Q in entry = 7 In of MODEL 12 1 H THR 21 H THR 21 2.480 -5.908 -2.840 2 HA THR 21 HA THR 21 3.933 -4.780 -0.775 3 HB THR 21 HB THR 21 5.067 -6.277 -2.199 4 HG1 THR 21 HG1 THR 21 6.802 -5.136 -2.067 5 HG22 THR 21 HG21 THR 21 5.322 -4.809 -4.641 6 HG21 THR 21 HG22 THR 21 3.621 -5.106 -4.279 7 HG23 THR 21 HG23 THR 21 4.752 -6.456 -4.375 No H/Q in entry = 7 In of MODEL 12 1 H CYS 22 H CYS 22 5.273 -2.881 -0.688 2 HA CYS 22 HA CYS 22 4.022 -0.593 -2.044 3 HB2 CYS 22 HB2 CYS 22 3.931 -0.530 0.404 4 HB3 CYS 22 HB3 CYS 22 5.682 -0.682 0.484 No H/Q in entry = 4 In of MODEL 12 1 H TRP 23 H TRP 23 7.123 -2.090 -1.288 2 HA TRP 23 HA TRP 23 8.320 -0.601 -3.502 3 HB2 TRP 23 HB2 TRP 23 8.846 0.598 -1.365 4 HB3 TRP 23 HB3 TRP 23 9.673 -0.855 -0.810 5 HD1 TRP 23 HD1 TRP 23 9.899 1.480 -3.917 6 HE1 TRP 23 HE1 TRP 23 12.389 1.778 -4.492 7 HE3 TRP 23 HE3 TRP 23 11.930 -1.533 -0.320 8 HZ2 TRP 23 HZ2 TRP 23 14.885 0.858 -3.546 9 HZ3 TRP 23 HZ3 TRP 23 14.377 -1.769 -0.224 10 HH2 TRP 23 HH2 TRP 23 15.823 -0.598 -1.805 No H/Q in entry = 10 In of MODEL 12 1 H ARG 24 H ARG 24 8.325 -2.506 -4.701 2 HA ARG 24 HA ARG 24 10.090 -4.638 -3.689 3 HB2 ARG 24 HB2 ARG 24 7.527 -4.972 -4.406 4 HB3 ARG 24 HB3 ARG 24 8.280 -5.169 -5.983 5 HG2 ARG 24 HG2 ARG 24 9.819 -6.858 -4.822 6 HG3 ARG 24 HG3 ARG 24 8.632 -6.829 -3.516 7 HD2 ARG 24 HD2 ARG 24 6.887 -7.526 -5.033 8 HD3 ARG 24 HD3 ARG 24 7.995 -7.433 -6.401 9 HE ARG 24 HE ARG 24 8.886 -9.224 -4.347 10 HH11 ARG 24 HH11 ARG 24 6.846 -8.919 -7.162 11 HH12 ARG 24 HH12 ARG 24 6.879 -10.612 -7.524 12 HH21 ARG 24 HH21 ARG 24 8.931 -11.451 -4.822 13 HH22 ARG 24 HH22 ARG 24 8.063 -12.050 -6.195 No H/Q in entry = 13 In of MODEL 12 1 H THR 25 H THR 25 11.428 -5.731 -5.286 2 HA THR 25 HA THR 25 11.852 -4.529 -7.852 3 HB THR 25 HB THR 25 14.310 -4.379 -6.202 4 HG1 THR 25 HG1 THR 25 12.331 -2.357 -6.062 5 HG23 THR 25 HG21 THR 25 14.864 -2.542 -7.557 6 HG22 THR 25 HG22 THR 25 13.204 -2.359 -8.123 7 HG21 THR 25 HG23 THR 25 14.163 -3.748 -8.635 No H/Q in entry = 7 In of MODEL 12 1 H SER 26 H SER 26 13.226 -6.558 -5.306 2 HA SER 26 HA SER 26 13.285 -8.882 -6.865 3 HB2 SER 26 HB2 SER 26 15.759 -7.210 -6.924 4 HB3 SER 26 HB3 SER 26 15.936 -8.963 -6.844 5 HG SER 26 HG SER 26 15.809 -7.953 -9.007 No H/Q in entry = 5 In of MODEL 12 1 H VAL 27 H VAL 27 14.823 -7.089 -4.254 2 HA VAL 27 HA VAL 27 14.931 -9.570 -2.671 3 HB VAL 27 HB VAL 27 17.116 -8.482 -2.984 4 HG13 VAL 27 HG11 VAL 27 16.389 -6.180 -3.218 5 HG12 VAL 27 HG12 VAL 27 17.571 -6.317 -1.916 6 HG11 VAL 27 HG13 VAL 27 15.856 -6.155 -1.537 7 HG22 VAL 27 HG21 VAL 27 17.352 -9.588 -1.042 8 HG21 VAL 27 HG22 VAL 27 15.859 -8.933 -0.370 9 HG23 VAL 27 HG23 VAL 27 17.341 -7.977 -0.324 No H/Q in entry = 9 In of MODEL 12 1 H SER 28 H SER 28 13.816 -6.251 -2.745 2 HA SER 28 HA SER 28 12.817 -6.313 -0.039 3 HB2 SER 28 HB2 SER 28 13.574 -4.273 -1.630 4 HB3 SER 28 HB3 SER 28 11.836 -4.243 -1.926 5 HG SER 28 HG SER 28 11.534 -3.493 0.015 No H/Q in entry = 5 In of MODEL 12 1 H SER 29 H SER 29 10.596 -6.166 0.550 2 HA SER 29 HA SER 29 8.449 -6.404 -1.240 3 HB2 SER 29 HB2 SER 29 7.919 -8.871 -0.484 4 HB3 SER 29 HB3 SER 29 8.974 -8.572 -1.864 5 HG SER 29 HG SER 29 10.641 -9.281 -0.760 No H/Q in entry = 5 In of MODEL 12 1 H HIS 30 H HIS 30 7.077 -5.264 -0.036 2 HA HIS 30 HA HIS 30 6.546 -6.190 2.705 3 HB2 HIS 30 HB2 HIS 30 6.928 -3.355 1.749 4 HB3 HIS 30 HB3 HIS 30 6.099 -3.737 3.254 5 HD1 HIS 30 HD1 HIS 30 7.565 -3.742 5.239 6 HD2 HIS 30 HD2 HIS 30 9.679 -4.578 1.761 7 HE1 HIS 30 HE1 HIS 30 9.969 -3.946 5.946 8 HE2 HIS 30 HE2 HIS 30 11.240 -4.367 3.812 No H/Q in entry = 8 In of MODEL 12 1 H TYR 31 H TYR 31 4.782 -7.355 1.733 2 HA TYR 31 HA TYR 31 2.739 -6.199 0.217 3 HB2 TYR 31 HB2 TYR 31 2.794 -8.576 2.068 4 HB3 TYR 31 HB3 TYR 31 1.337 -8.114 1.194 5 HD1 TYR 31 HD1 TYR 31 3.808 -10.408 1.118 6 HD2 TYR 31 HD2 TYR 31 2.102 -7.467 -1.438 7 HE1 TYR 31 HE1 TYR 31 4.597 -11.665 -0.843 8 HE2 TYR 31 HE2 TYR 31 2.885 -8.715 -3.407 9 HH TYR 31 HH TYR 31 4.687 -10.371 -3.940 No H/Q in entry = 9 In of MODEL 12 1 H CYS 32 H CYS 32 1.423 -4.592 0.734 2 HA CYS 32 HA CYS 32 1.099 -3.625 3.375 3 HB2 CYS 32 HB2 CYS 32 0.083 -2.933 0.698 4 HB3 CYS 32 HB3 CYS 32 -0.991 -2.506 2.025 No H/Q in entry = 4 In of MODEL 12 1 H THR 33 H THR 33 -1.223 -3.189 4.212 2 HA THR 33 HA THR 33 -2.610 -5.780 4.274 3 HB THR 33 HB THR 33 -1.920 -5.287 6.458 4 HG1 THR 33 HG1 THR 33 -4.506 -4.141 6.375 5 HG23 THR 33 HG21 THR 33 -1.200 -3.000 6.202 6 HG22 THR 33 HG22 THR 33 -2.289 -3.141 7.583 7 HG21 THR 33 HG23 THR 33 -2.874 -2.461 6.064 No H/Q in entry = 7 In of MODEL 12 1 H GLY 34 H GLY 34 -2.897 -3.058 2.608 2 HA3 GLY 34 HA2 GLY 34 -4.626 -1.963 1.573 3 HA2 GLY 34 HA3 GLY 34 -5.562 -3.417 1.881 No H/Q in entry = 3 In of MODEL 12 1 H ARG 35 H ARG 35 -4.194 -1.544 4.484 2 HA ARG 35 HA ARG 35 -6.919 -0.834 5.320 3 HB2 ARG 35 HB2 ARG 35 -4.372 -1.363 6.803 4 HB3 ARG 35 HB3 ARG 35 -5.608 -0.354 7.543 5 HG2 ARG 35 HG2 ARG 35 -6.511 -2.933 6.426 6 HG3 ARG 35 HG3 ARG 35 -5.488 -3.003 7.862 7 HD2 ARG 35 HD2 ARG 35 -7.176 -1.084 8.638 8 HD3 ARG 35 HD3 ARG 35 -8.237 -1.950 7.528 9 HE ARG 35 HE ARG 35 -8.349 -3.671 9.032 10 HH11 ARG 35 HH11 ARG 35 -5.669 -1.604 9.884 11 HH12 ARG 35 HH12 ARG 35 -5.365 -2.408 11.387 12 HH21 ARG 35 HH21 ARG 35 -7.950 -4.729 11.009 13 HH22 ARG 35 HH22 ARG 35 -6.659 -4.182 12.026 No H/Q in entry = 13 In of MODEL 12 1 H SER 36 H SER 36 -3.754 0.485 4.620 2 HA SER 36 HA SER 36 -4.925 3.159 4.544 3 HB2 SER 36 HB2 SER 36 -2.607 2.331 6.270 4 HB3 SER 36 HB3 SER 36 -2.730 3.984 5.667 5 HG SER 36 HG SER 36 -4.324 2.633 7.516 No H/Q in entry = 5 In of MODEL 12 1 H CYS 37 H CYS 37 -3.410 4.745 3.497 2 HA CYS 37 HA CYS 37 -2.443 3.642 1.056 3 HB2 CYS 37 HB2 CYS 37 -2.013 6.431 2.144 4 HB3 CYS 37 HB3 CYS 37 -1.860 5.923 0.466 No H/Q in entry = 4 In of MODEL 12 1 H GLU 38 H GLU 38 -0.975 4.592 4.073 2 HA GLU 38 HA GLU 38 1.706 4.725 3.171 3 HB2 GLU 38 HB2 GLU 38 2.288 4.505 5.572 4 HB3 GLU 38 HB3 GLU 38 1.075 5.742 5.271 5 HG2 GLU 38 HG2 GLU 38 -0.514 3.624 5.763 6 HG3 GLU 38 HG3 GLU 38 0.879 3.217 6.764 No H/Q in entry = 6 In of MODEL 12 1 H CYS 39 H CYS 39 3.397 3.178 4.173 2 HA CYS 39 HA CYS 39 2.509 0.399 4.182 3 HB2 CYS 39 HB2 CYS 39 4.450 -0.140 2.594 4 HB3 CYS 39 HB3 CYS 39 3.003 0.570 1.888 No H/Q in entry = 4 In of MODEL 12 1 HA PRO 40 HA PRO 40 5.663 1.150 7.436 2 HB2 PRO 40 HB2 PRO 40 4.671 -0.717 9.144 3 HB3 PRO 40 HB3 PRO 40 4.045 0.933 9.051 4 HG2 PRO 40 HG2 PRO 40 2.967 -1.574 7.820 5 HG3 PRO 40 HG3 PRO 40 2.095 -0.265 8.640 6 HD2 PRO 40 HD2 PRO 40 2.204 -0.468 5.946 7 HD3 PRO 40 HD3 PRO 40 2.139 1.099 6.779 No H/Q in entry = 7 In of MODEL 12 1 H SER 41 H SER 41 6.987 -0.570 8.683 2 HA SER 41 HA SER 41 8.040 -2.406 6.707 3 HB2 SER 41 HB2 SER 41 8.963 -1.683 9.497 4 HB3 SER 41 HB3 SER 41 9.806 -2.818 8.443 5 HG SER 41 HG SER 41 9.404 -0.044 8.082 No H/Q in entry = 5 In of MODEL 12 1 H TYR 42 H TYR 42 5.684 -3.401 7.088 2 HA TYR 42 HA TYR 42 5.934 -5.522 9.115 3 HB2 TYR 42 HB2 TYR 42 3.614 -4.024 8.012 4 HB3 TYR 42 HB3 TYR 42 3.358 -5.719 8.411 5 HD1 TYR 42 HD1 TYR 42 5.331 -3.012 10.071 6 HD2 TYR 42 HD2 TYR 42 2.185 -5.858 10.396 7 HE1 TYR 42 HE1 TYR 42 5.031 -2.403 12.435 8 HE2 TYR 42 HE2 TYR 42 1.877 -5.257 12.760 9 HH TYR 42 HH TYR 42 3.292 -4.248 14.603 No H/Q in entry = 9 In of MODEL 12 1 HA PRO 43 HA PRO 43 6.583 -7.740 5.135 2 HB2 PRO 43 HB2 PRO 43 8.181 -9.660 6.197 3 HB3 PRO 43 HB3 PRO 43 8.789 -8.083 5.681 4 HG2 PRO 43 HG2 PRO 43 8.092 -9.038 8.432 5 HG3 PRO 43 HG3 PRO 43 9.490 -8.085 7.899 6 HD2 PRO 43 HD2 PRO 43 7.335 -6.963 9.089 7 HD3 PRO 43 HD3 PRO 43 8.291 -6.116 7.857 No H/Q in entry = 7 In of MODEL 12 1 H GLY 44 H GLY 44 5.731 -9.702 4.414 2 HA3 GLY 44 HA2 GLY 44 3.517 -10.709 5.858 3 HA2 GLY 44 HA3 GLY 44 4.187 -11.403 4.389 No H/Q in entry = 3 In of MODEL 13 1 H1 ALA 1 H1 ALA 1 -10.958 7.841 8.266 2 H2 ALA 1 H3 ALA 1 -12.016 9.126 8.675 3 H3 ALA 1 H2 ALA 1 -12.589 7.509 8.687 4 HA ALA 1 HA ALA 1 -12.254 7.342 6.349 5 HB1 ALA 1 HB1 ALA 1 -14.394 8.181 7.372 6 HB3 ALA 1 HB2 ALA 1 -14.126 8.640 5.690 7 HB2 ALA 1 HB3 ALA 1 -13.852 9.812 6.978 No H/Q in entry = 7 In of MODEL 13 1 H MET 2 H MET 2 -12.020 8.564 4.311 2 HA MET 2 HA MET 2 -10.390 10.980 4.503 3 HB2 MET 2 HB2 MET 2 -9.474 8.337 3.469 4 HB3 MET 2 HB3 MET 2 -8.937 9.784 2.628 5 HG2 MET 2 HG2 MET 2 -8.413 10.491 5.172 6 HG3 MET 2 HG3 MET 2 -8.196 8.745 5.275 7 HE3 MET 2 HE1 MET 2 -5.717 7.917 5.123 8 HE2 MET 2 HE2 MET 2 -5.026 7.976 3.502 9 HE1 MET 2 HE3 MET 2 -6.669 7.382 3.738 No H/Q in entry = 9 In of MODEL 13 1 H ASP 3 H ASP 3 -9.739 11.512 2.018 2 HA ASP 3 HA ASP 3 -12.320 11.673 0.649 3 HB2 ASP 3 HB2 ASP 3 -9.810 13.301 0.584 4 HB3 ASP 3 HB3 ASP 3 -10.892 13.338 -0.804 No H/Q in entry = 4 In of MODEL 13 1 H CYS 4 H CYS 4 -9.045 11.698 -0.706 2 HA CYS 4 HA CYS 4 -9.892 9.559 -2.548 3 HB2 CYS 4 HB2 CYS 4 -8.585 12.129 -2.991 4 HB3 CYS 4 HB3 CYS 4 -7.711 10.793 -3.732 No H/Q in entry = 4 In of MODEL 13 1 H THR 5 H THR 5 -7.458 10.647 -0.319 2 HA THR 5 HA THR 5 -5.469 9.767 0.384 3 HB THR 5 HB THR 5 -6.900 8.339 1.619 4 HG1 THR 5 HG1 THR 5 -5.552 6.702 1.905 5 HG21 THR 5 HG21 THR 5 -7.231 6.671 -0.861 6 HG23 THR 5 HG22 THR 5 -8.473 7.627 -0.054 7 HG22 THR 5 HG23 THR 5 -7.782 6.218 0.751 No H/Q in entry = 7 In of MODEL 13 1 H THR 6 H THR 6 -4.022 10.172 -1.251 2 HA THR 6 HA THR 6 -3.662 8.064 -3.268 3 HB THR 6 HB THR 6 -2.585 9.667 -4.654 4 HG1 THR 6 HG1 THR 6 -1.311 10.887 -3.450 5 HG21 THR 6 HG21 THR 6 -5.182 10.037 -3.938 6 HG23 THR 6 HG22 THR 6 -4.350 10.894 -5.236 7 HG22 THR 6 HG23 THR 6 -4.488 11.631 -3.639 No H/Q in entry = 7 In of MODEL 13 1 H GLY 7 H GLY 7 -1.711 7.037 -3.526 2 HA3 GLY 7 HA2 GLY 7 0.778 7.709 -2.640 3 HA2 GLY 7 HA3 GLY 7 0.014 7.005 -1.223 No H/Q in entry = 3 In of MODEL 13 1 HA PRO 8 HA PRO 8 2.183 3.715 -3.869 2 HB2 PRO 8 HB2 PRO 8 2.918 2.892 -1.106 3 HB3 PRO 8 HB3 PRO 8 3.905 2.925 -2.571 4 HG2 PRO 8 HG2 PRO 8 4.223 4.769 -0.678 5 HG3 PRO 8 HG3 PRO 8 4.326 5.199 -2.396 6 HD2 PRO 8 HD2 PRO 8 2.104 5.663 -0.453 7 HD3 PRO 8 HD3 PRO 8 2.689 6.702 -1.769 No H/Q in entry = 7 In of MODEL 13 1 H CYS 9 H CYS 9 0.320 3.602 -0.863 2 HA CYS 9 HA CYS 9 -0.621 0.914 -1.467 3 HB2 CYS 9 HB2 CYS 9 -0.569 2.660 0.906 4 HB3 CYS 9 HB3 CYS 9 -2.008 1.657 0.756 No H/Q in entry = 4 In of MODEL 13 1 H CYS 10 H CYS 10 -1.406 3.662 -2.804 2 HA CYS 10 HA CYS 10 -4.269 3.007 -2.911 3 HB2 CYS 10 HB2 CYS 10 -3.155 5.818 -2.883 4 HB3 CYS 10 HB3 CYS 10 -4.854 5.364 -2.963 No H/Q in entry = 4 In of MODEL 13 1 H ARG 11 H ARG 11 -5.158 2.989 -4.909 2 HA ARG 11 HA ARG 11 -3.529 2.799 -7.169 3 HB2 ARG 11 HB2 ARG 11 -6.469 3.000 -6.714 4 HB3 ARG 11 HB3 ARG 11 -5.862 3.195 -8.352 5 HG2 ARG 11 HG2 ARG 11 -4.817 1.010 -8.255 6 HG3 ARG 11 HG3 ARG 11 -5.345 0.815 -6.582 7 HD2 ARG 11 HD2 ARG 11 -7.708 1.104 -7.430 8 HD3 ARG 11 HD3 ARG 11 -7.049 0.961 -9.059 9 HE ARG 11 HE ARG 11 -7.457 -1.154 -7.164 10 HH11 ARG 11 HH11 ARG 11 -5.587 -0.130 -9.926 11 HH12 ARG 11 HH12 ARG 11 -5.207 -1.744 -10.425 12 HH21 ARG 11 HH21 ARG 11 -6.959 -3.278 -7.818 13 HH22 ARG 11 HH22 ARG 11 -5.986 -3.531 -9.228 No H/Q in entry = 13 In of MODEL 13 1 H GLN 12 H GLN 12 -5.356 5.484 -5.864 2 HA GLN 12 HA GLN 12 -3.814 7.539 -6.753 3 HB2 GLN 12 HB2 GLN 12 -5.223 8.372 -8.735 4 HB3 GLN 12 HB3 GLN 12 -4.071 7.081 -9.042 5 HG2 GLN 12 HG2 GLN 12 -6.415 5.764 -8.360 6 HG3 GLN 12 HG3 GLN 12 -6.941 7.118 -9.358 7 HE21 GLN 12 HE21 GLN 12 -7.586 5.481 -10.881 8 HE22 GLN 12 HE22 GLN 12 -6.417 4.800 -11.955 No H/Q in entry = 8 In of MODEL 13 1 H CYS 13 H CYS 13 -7.021 6.322 -6.192 2 HA CYS 13 HA CYS 13 -7.623 8.636 -4.552 3 HB2 CYS 13 HB2 CYS 13 -8.846 8.190 -7.184 4 HB3 CYS 13 HB3 CYS 13 -10.013 8.428 -5.887 No H/Q in entry = 4 In of MODEL 13 1 H LYS 14 H LYS 14 -7.194 5.714 -4.245 2 HA LYS 14 HA LYS 14 -9.231 5.219 -2.346 3 HB2 LYS 14 HB2 LYS 14 -10.443 4.765 -4.523 4 HB3 LYS 14 HB3 LYS 14 -9.346 3.412 -4.761 5 HG2 LYS 14 HG2 LYS 14 -11.026 2.282 -3.771 6 HG3 LYS 14 HG3 LYS 14 -10.209 2.825 -2.304 7 HD2 LYS 14 HD2 LYS 14 -11.734 4.882 -2.450 8 HD3 LYS 14 HD3 LYS 14 -12.678 3.936 -3.602 9 HE2 LYS 14 HE2 LYS 14 -12.652 2.114 -1.773 10 HE3 LYS 14 HE3 LYS 14 -12.187 3.425 -0.691 11 HZ1 LYS 14 HZ1 LYS 14 -14.628 3.395 -2.382 12 HZ3 LYS 14 HZ2 LYS 14 -14.193 4.604 -1.282 13 HZ2 LYS 14 HZ3 LYS 14 -14.588 3.057 -0.724 No H/Q in entry = 13 In of MODEL 13 1 H LEU 15 H LEU 15 -8.744 3.479 -1.010 2 HA LEU 15 HA LEU 15 -6.073 2.738 -0.783 3 HB2 LEU 15 HB2 LEU 15 -8.451 1.202 0.264 4 HB3 LEU 15 HB3 LEU 15 -6.807 1.117 0.868 5 HG LEU 15 HG LEU 15 -8.227 3.746 0.902 6 HD13 LEU 15 HD11 LEU 15 -9.905 2.583 1.968 7 HD12 LEU 15 HD12 LEU 15 -8.857 3.013 3.320 8 HD11 LEU 15 HD13 LEU 15 -8.796 1.387 2.640 9 HD22 LEU 15 HD21 LEU 15 -6.022 3.975 1.568 10 HD21 LEU 15 HD22 LEU 15 -6.000 2.415 2.390 11 HD23 LEU 15 HD23 LEU 15 -6.864 3.777 3.105 No H/Q in entry = 11 In of MODEL 13 1 H LYS 16 H LYS 16 -4.856 1.378 -1.910 2 HA LYS 16 HA LYS 16 -5.734 -0.118 -4.074 3 HB2 LYS 16 HB2 LYS 16 -3.254 -0.190 -2.395 4 HB3 LYS 16 HB3 LYS 16 -3.504 -1.418 -3.628 5 HG2 LYS 16 HG2 LYS 16 -4.019 0.809 -5.057 6 HG3 LYS 16 HG3 LYS 16 -2.841 1.432 -3.900 7 HD2 LYS 16 HD2 LYS 16 -1.274 -0.325 -4.528 8 HD3 LYS 16 HD3 LYS 16 -2.458 -0.997 -5.651 9 HE2 LYS 16 HE2 LYS 16 -2.241 0.763 -7.137 10 HE3 LYS 16 HE3 LYS 16 -1.617 1.859 -5.905 11 HZ1 LYS 16 HZ1 LYS 16 -0.126 -0.488 -6.943 12 HZ3 LYS 16 HZ2 LYS 16 0.464 0.722 -5.919 13 HZ2 LYS 16 HZ3 LYS 16 0.071 1.090 -7.522 No H/Q in entry = 13 In of MODEL 13 1 HA PRO 17 HA PRO 17 -7.549 -3.896 -2.750 2 HB2 PRO 17 HB2 PRO 17 -5.373 -5.332 -4.200 3 HB3 PRO 17 HB3 PRO 17 -7.126 -5.525 -4.324 4 HG2 PRO 17 HG2 PRO 17 -5.767 -4.240 -6.217 5 HG3 PRO 17 HG3 PRO 17 -7.366 -3.673 -5.699 6 HD2 PRO 17 HD2 PRO 17 -4.666 -2.569 -5.076 7 HD3 PRO 17 HD3 PRO 17 -6.206 -1.720 -5.322 No H/Q in entry = 7 In of MODEL 13 1 H ALA 18 H ALA 18 -7.386 -4.653 -0.742 2 HA ALA 18 HA ALA 18 -5.191 -4.606 0.902 3 HB3 ALA 18 HB1 ALA 18 -7.271 -6.757 1.148 4 HB1 ALA 18 HB2 ALA 18 -7.634 -5.064 1.485 5 HB2 ALA 18 HB3 ALA 18 -6.404 -5.906 2.427 No H/Q in entry = 5 In of MODEL 13 1 H GLY 19 H GLY 19 -3.265 -5.506 0.595 2 HA3 GLY 19 HA2 GLY 19 -2.007 -7.589 0.815 3 HA2 GLY 19 HA3 GLY 19 -3.177 -8.330 -0.267 No H/Q in entry = 3 In of MODEL 13 1 H THR 20 H THR 20 -2.126 -5.128 -0.994 2 HA THR 20 HA THR 20 -0.605 -6.184 -3.274 3 HB THR 20 HB THR 20 -1.829 -3.448 -2.860 4 HG1 THR 20 HG1 THR 20 -3.493 -4.760 -3.274 5 HG23 THR 20 HG21 THR 20 -1.337 -2.946 -5.109 6 HG22 THR 20 HG22 THR 20 -0.769 -4.585 -5.427 7 HG21 THR 20 HG23 THR 20 0.166 -3.514 -4.383 No H/Q in entry = 7 In of MODEL 13 1 H THR 21 H THR 21 1.533 -6.042 -3.223 2 HA THR 21 HA THR 21 3.015 -4.966 -1.142 3 HB THR 21 HB THR 21 4.084 -6.561 -2.508 4 HG1 THR 21 HG1 THR 21 5.264 -4.113 -3.302 5 HG21 THR 21 HG21 THR 21 2.754 -5.351 -4.647 6 HG23 THR 21 HG22 THR 21 3.794 -6.775 -4.685 7 HG22 THR 21 HG23 THR 21 4.477 -5.176 -4.979 No H/Q in entry = 7 In of MODEL 13 1 H CYS 22 H CYS 22 3.510 -2.962 -0.565 2 HA CYS 22 HA CYS 22 3.169 -0.809 -2.540 3 HB2 CYS 22 HB2 CYS 22 3.038 0.672 -0.483 4 HB3 CYS 22 HB3 CYS 22 1.700 -0.449 -0.709 No H/Q in entry = 4 In of MODEL 13 1 H TRP 23 H TRP 23 5.382 -2.248 -0.253 2 HA TRP 23 HA TRP 23 7.405 -0.217 -0.889 3 HB2 TRP 23 HB2 TRP 23 6.746 -1.118 1.535 4 HB3 TRP 23 HB3 TRP 23 7.929 -2.354 1.120 5 HD1 TRP 23 HD1 TRP 23 7.922 1.524 0.761 6 HE1 TRP 23 HE1 TRP 23 10.167 2.397 1.668 7 HE3 TRP 23 HE3 TRP 23 10.018 -2.925 2.158 8 HZ2 TRP 23 HZ2 TRP 23 12.516 1.339 2.823 9 HZ3 TRP 23 HZ3 TRP 23 12.267 -2.907 3.155 10 HH2 TRP 23 HH2 TRP 23 13.489 -0.819 3.480 No H/Q in entry = 10 In of MODEL 13 1 H ARG 24 H ARG 24 7.378 -1.338 -3.078 2 HA ARG 24 HA ARG 24 8.404 -3.922 -3.436 3 HB2 ARG 24 HB2 ARG 24 7.369 -2.106 -5.106 4 HB3 ARG 24 HB3 ARG 24 9.074 -1.835 -5.444 5 HG2 ARG 24 HG2 ARG 24 8.799 -3.461 -6.954 6 HG3 ARG 24 HG3 ARG 24 8.950 -4.539 -5.565 7 HD2 ARG 24 HD2 ARG 24 6.673 -4.924 -5.450 8 HD3 ARG 24 HD3 ARG 24 6.275 -3.431 -6.299 9 HE ARG 24 HE ARG 24 7.693 -5.338 -7.915 10 HH11 ARG 24 HH11 ARG 24 4.553 -4.320 -6.784 11 HH12 ARG 24 HH12 ARG 24 3.705 -5.024 -8.120 12 HH21 ARG 24 HH21 ARG 24 6.580 -6.266 -9.672 13 HH22 ARG 24 HH22 ARG 24 4.856 -6.130 -9.759 No H/Q in entry = 13 In of MODEL 13 1 H THR 25 H THR 25 10.237 -4.523 -2.448 2 HA THR 25 HA THR 25 12.575 -2.758 -2.608 3 HB THR 25 HB THR 25 13.523 -4.397 -0.900 4 HG1 THR 25 HG1 THR 25 12.178 -5.824 0.015 5 HG23 THR 25 HG21 THR 25 12.890 -2.411 0.079 6 HG22 THR 25 HG22 THR 25 11.909 -3.592 0.947 7 HG21 THR 25 HG23 THR 25 11.191 -2.624 -0.340 No H/Q in entry = 7 In of MODEL 13 1 H SER 26 H SER 26 11.256 -5.580 -3.977 2 HA SER 26 HA SER 26 12.031 -7.049 -5.528 3 HB2 SER 26 HB2 SER 26 13.028 -4.966 -6.527 4 HB3 SER 26 HB3 SER 26 14.518 -5.329 -5.656 5 HG SER 26 HG SER 26 13.266 -7.085 -7.500 No H/Q in entry = 5 In of MODEL 13 1 H VAL 27 H VAL 27 12.354 -7.724 -2.880 2 HA VAL 27 HA VAL 27 14.192 -9.826 -3.007 3 HB VAL 27 HB VAL 27 15.898 -8.071 -2.816 4 HG11 VAL 27 HG11 VAL 27 14.573 -6.411 -1.607 5 HG13 VAL 27 HG12 VAL 27 16.097 -6.739 -0.781 6 HG12 VAL 27 HG13 VAL 27 14.595 -7.434 -0.171 7 HG22 VAL 27 HG21 VAL 27 17.210 -9.128 -1.192 8 HG21 VAL 27 HG22 VAL 27 16.080 -10.377 -1.716 9 HG23 VAL 27 HG23 VAL 27 15.813 -9.528 -0.193 No H/Q in entry = 9 In of MODEL 13 1 H SER 28 H SER 28 12.476 -7.559 -0.934 2 HA SER 28 HA SER 28 12.008 -9.703 1.016 3 HB2 SER 28 HB2 SER 28 12.797 -7.154 1.484 4 HB3 SER 28 HB3 SER 28 11.048 -6.969 1.616 5 HG SER 28 HG SER 28 12.392 -7.636 3.557 No H/Q in entry = 5 In of MODEL 13 1 H SER 29 H SER 29 10.377 -7.411 -1.089 2 HA SER 29 HA SER 29 8.242 -7.283 -1.863 3 HB2 SER 29 HB2 SER 29 7.945 -10.155 -0.965 4 HB3 SER 29 HB3 SER 29 7.058 -9.331 -2.248 5 HG SER 29 HG SER 29 9.135 -9.105 -3.316 No H/Q in entry = 5 In of MODEL 13 1 H HIS 30 H HIS 30 6.988 -5.966 -0.713 2 HA HIS 30 HA HIS 30 6.157 -6.720 1.980 3 HB2 HIS 30 HB2 HIS 30 6.269 -4.174 0.435 4 HB3 HIS 30 HB3 HIS 30 5.069 -4.305 1.717 5 HD1 HIS 30 HD1 HIS 30 6.255 -2.583 3.207 6 HD2 HIS 30 HD2 HIS 30 8.611 -5.865 2.237 7 HE1 HIS 30 HE1 HIS 30 8.253 -2.449 4.728 8 HE2 HIS 30 HE2 HIS 30 9.707 -4.396 4.062 No H/Q in entry = 8 In of MODEL 13 1 H TYR 31 H TYR 31 3.782 -5.676 2.394 2 HA TYR 31 HA TYR 31 1.924 -6.324 0.276 3 HB2 TYR 31 HB2 TYR 31 2.336 -8.086 2.653 4 HB3 TYR 31 HB3 TYR 31 0.700 -7.872 2.037 5 HD1 TYR 31 HD1 TYR 31 3.094 -10.178 2.033 6 HD2 TYR 31 HD2 TYR 31 0.990 -7.829 -0.823 7 HE1 TYR 31 HE1 TYR 31 3.524 -11.888 0.319 8 HE2 TYR 31 HE2 TYR 31 1.413 -9.533 -2.545 9 HH TYR 31 HH TYR 31 3.641 -11.698 -2.482 No H/Q in entry = 9 In of MODEL 13 1 H CYS 32 H CYS 32 0.521 -4.709 0.333 2 HA CYS 32 HA CYS 32 0.133 -3.109 2.677 3 HB2 CYS 32 HB2 CYS 32 0.078 -2.309 0.253 4 HB3 CYS 32 HB3 CYS 32 -1.535 -3.009 0.166 No H/Q in entry = 4 In of MODEL 13 1 H THR 33 H THR 33 -2.003 -2.633 3.591 2 HA THR 33 HA THR 33 -3.546 -5.104 3.897 3 HB THR 33 HB THR 33 -2.853 -4.302 5.999 4 HG1 THR 33 HG1 THR 33 -4.840 -3.593 6.956 5 HG21 THR 33 HG21 THR 33 -3.759 -1.571 5.132 6 HG23 THR 33 HG22 THR 33 -2.117 -2.090 5.512 7 HG22 THR 33 HG23 THR 33 -3.330 -1.997 6.789 No H/Q in entry = 7 In of MODEL 13 1 H GLY 34 H GLY 34 -3.703 -2.549 1.917 2 HA3 GLY 34 HA2 GLY 34 -5.373 -1.479 0.762 3 HA2 GLY 34 HA3 GLY 34 -6.295 -2.946 1.050 No H/Q in entry = 3 In of MODEL 13 1 H ARG 35 H ARG 35 -5.193 -1.012 3.722 2 HA ARG 35 HA ARG 35 -7.966 -0.117 4.154 3 HB2 ARG 35 HB2 ARG 35 -6.677 -1.826 5.755 4 HB3 ARG 35 HB3 ARG 35 -6.088 -0.322 6.449 5 HG2 ARG 35 HG2 ARG 35 -8.246 0.373 7.055 6 HG3 ARG 35 HG3 ARG 35 -9.012 -0.836 6.023 7 HD2 ARG 35 HD2 ARG 35 -7.202 -1.853 8.125 8 HD3 ARG 35 HD3 ARG 35 -8.712 -1.128 8.675 9 HE ARG 35 HE ARG 35 -9.209 -2.958 6.579 10 HH11 ARG 35 HH11 ARG 35 -8.354 -2.846 9.960 11 HH12 ARG 35 HH12 ARG 35 -9.062 -4.385 10.319 12 HH21 ARG 35 HH21 ARG 35 -10.141 -4.982 7.049 13 HH22 ARG 35 HH22 ARG 35 -10.076 -5.598 8.666 No H/Q in entry = 13 In of MODEL 13 1 H SER 36 H SER 36 -4.562 0.730 4.451 2 HA SER 36 HA SER 36 -5.321 3.558 4.364 3 HB2 SER 36 HB2 SER 36 -4.879 2.962 6.738 4 HB3 SER 36 HB3 SER 36 -3.254 2.452 6.280 5 HG SER 36 HG SER 36 -2.818 4.475 6.709 No H/Q in entry = 5 In of MODEL 13 1 H CYS 37 H CYS 37 -3.710 4.953 3.507 2 HA CYS 37 HA CYS 37 -2.127 3.734 1.468 3 HB2 CYS 37 HB2 CYS 37 -3.211 6.262 1.912 4 HB3 CYS 37 HB3 CYS 37 -1.471 6.518 1.986 No H/Q in entry = 4 In of MODEL 13 1 H GLU 38 H GLU 38 -1.539 4.704 4.723 2 HA GLU 38 HA GLU 38 1.224 5.201 4.610 3 HB2 GLU 38 HB2 GLU 38 -0.301 5.692 6.547 4 HB3 GLU 38 HB3 GLU 38 -0.284 3.974 6.922 5 HG2 GLU 38 HG2 GLU 38 1.981 4.006 7.504 6 HG3 GLU 38 HG3 GLU 38 2.247 5.566 6.727 No H/Q in entry = 6 In of MODEL 13 1 H CYS 39 H CYS 39 2.127 3.643 3.214 2 HA CYS 39 HA CYS 39 1.896 0.884 3.422 3 HB2 CYS 39 HB2 CYS 39 2.945 1.986 1.509 4 HB3 CYS 39 HB3 CYS 39 4.285 2.508 2.524 No H/Q in entry = 4 In of MODEL 13 1 HA PRO 40 HA PRO 40 3.701 0.398 7.550 2 HB2 PRO 40 HB2 PRO 40 3.509 -2.442 6.669 3 HB3 PRO 40 HB3 PRO 40 2.985 -1.695 8.183 4 HG2 PRO 40 HG2 PRO 40 1.209 -2.368 6.320 5 HG3 PRO 40 HG3 PRO 40 1.027 -0.869 7.251 6 HD2 PRO 40 HD2 PRO 40 1.955 -1.258 4.439 7 HD3 PRO 40 HD3 PRO 40 0.975 0.049 5.135 No H/Q in entry = 7 In of MODEL 13 1 H SER 41 H SER 41 5.542 -1.089 8.359 2 HA SER 41 HA SER 41 7.601 -1.366 6.275 3 HB2 SER 41 HB2 SER 41 7.715 0.133 8.853 4 HB3 SER 41 HB3 SER 41 9.171 -0.705 8.318 5 HG SER 41 HG SER 41 9.246 0.547 6.527 No H/Q in entry = 5 In of MODEL 13 1 H TYR 42 H TYR 42 6.004 -3.461 7.154 2 HA TYR 42 HA TYR 42 7.842 -5.016 8.854 3 HB2 TYR 42 HB2 TYR 42 4.937 -5.666 8.367 4 HB3 TYR 42 HB3 TYR 42 5.997 -6.310 9.616 5 HD1 TYR 42 HD1 TYR 42 3.451 -3.994 8.942 6 HD2 TYR 42 HD2 TYR 42 6.982 -4.487 11.264 7 HE1 TYR 42 HE1 TYR 42 2.667 -2.255 10.494 8 HE2 TYR 42 HE2 TYR 42 6.207 -2.750 12.822 9 HH TYR 42 HH TYR 42 3.201 -1.753 13.119 No H/Q in entry = 9 In of MODEL 13 1 HA PRO 43 HA PRO 43 8.503 -6.766 4.633 2 HB2 PRO 43 HB2 PRO 43 10.629 -8.063 6.272 3 HB3 PRO 43 HB3 PRO 43 10.735 -7.333 4.666 4 HG2 PRO 43 HG2 PRO 43 11.685 -6.056 6.799 5 HG3 PRO 43 HG3 PRO 43 10.844 -5.174 5.510 6 HD2 PRO 43 HD2 PRO 43 9.877 -5.942 8.226 7 HD3 PRO 43 HD3 PRO 43 9.527 -4.488 7.270 No H/Q in entry = 7 In of MODEL 13 1 H GLY 44 H GLY 44 8.546 -9.011 3.895 2 HA3 GLY 44 HA2 GLY 44 7.484 -10.920 5.875 3 HA2 GLY 44 HA3 GLY 44 6.659 -10.678 4.343 No H/Q in entry = 3 In of MODEL 14 1 H1 ALA 1 H3 ALA 1 -14.061 13.090 -3.121 2 H2 ALA 1 H2 ALA 1 -13.429 14.009 -4.425 3 H3 ALA 1 H1 ALA 1 -13.368 12.294 -4.471 4 HA ALA 1 HA ALA 1 -11.754 12.161 -2.900 5 HB2 ALA 1 HB1 ALA 1 -10.803 12.916 -4.949 6 HB1 ALA 1 HB2 ALA 1 -10.012 13.800 -3.644 7 HB3 ALA 1 HB3 ALA 1 -11.257 14.587 -4.614 No H/Q in entry = 7 In of MODEL 14 1 H MET 2 H MET 2 -11.635 12.487 -0.789 2 HA MET 2 HA MET 2 -11.539 15.213 0.243 3 HB2 MET 2 HB2 MET 2 -13.936 14.311 0.317 4 HB3 MET 2 HB3 MET 2 -13.356 13.193 1.544 5 HG2 MET 2 HG2 MET 2 -14.017 14.812 2.945 6 HG3 MET 2 HG3 MET 2 -12.440 15.501 2.561 7 HE2 MET 2 HE1 MET 2 -16.144 17.257 2.785 8 HE1 MET 2 HE2 MET 2 -15.951 15.512 2.612 9 HE3 MET 2 HE3 MET 2 -16.562 16.470 1.263 No H/Q in entry = 9 In of MODEL 14 1 H ASP 3 H ASP 3 -11.701 11.833 1.382 2 HA ASP 3 HA ASP 3 -9.432 12.413 3.160 3 HB2 ASP 3 HB2 ASP 3 -11.705 11.474 4.014 4 HB3 ASP 3 HB3 ASP 3 -11.133 9.945 3.355 No H/Q in entry = 4 In of MODEL 14 1 H CYS 4 H CYS 4 -9.048 11.937 0.366 2 HA CYS 4 HA CYS 4 -8.347 9.291 -0.241 3 HB2 CYS 4 HB2 CYS 4 -7.396 11.938 -1.328 4 HB3 CYS 4 HB3 CYS 4 -6.819 10.401 -1.964 No H/Q in entry = 4 In of MODEL 14 1 H THR 5 H THR 5 -6.964 8.096 0.887 2 HA THR 5 HA THR 5 -4.793 9.246 2.375 3 HB THR 5 HB THR 5 -5.082 6.308 1.831 4 HG1 THR 5 HG1 THR 5 -6.771 6.158 3.137 5 HG23 THR 5 HG21 THR 5 -4.196 5.983 3.966 6 HG22 THR 5 HG22 THR 5 -4.483 7.658 4.436 7 HG21 THR 5 HG23 THR 5 -3.223 7.275 3.263 No H/Q in entry = 7 In of MODEL 14 1 H THR 6 H THR 6 -4.064 10.219 0.183 2 HA THR 6 HA THR 6 -2.861 8.810 -1.840 3 HB THR 6 HB THR 6 -1.165 10.890 -1.693 4 HG1 THR 6 HG1 THR 6 -2.201 12.613 -0.685 5 HG21 THR 6 HG21 THR 6 -3.357 10.339 -3.192 6 HG23 THR 6 HG22 THR 6 -2.365 11.789 -3.343 7 HG22 THR 6 HG23 THR 6 -3.844 11.828 -2.383 No H/Q in entry = 7 In of MODEL 14 1 H GLY 7 H GLY 7 -1.594 7.085 -1.524 2 HA3 GLY 7 HA2 GLY 7 1.017 7.499 -0.347 3 HA2 GLY 7 HA3 GLY 7 0.000 6.364 0.529 No H/Q in entry = 3 In of MODEL 14 1 HA PRO 8 HA PRO 8 2.583 4.367 -3.006 2 HB2 PRO 8 HB2 PRO 8 3.193 2.621 -0.666 3 HB3 PRO 8 HB3 PRO 8 4.247 3.146 -1.984 4 HG2 PRO 8 HG2 PRO 8 4.453 4.243 0.431 5 HG3 PRO 8 HG3 PRO 8 4.620 5.229 -1.034 6 HD2 PRO 8 HD2 PRO 8 2.327 5.024 0.864 7 HD3 PRO 8 HD3 PRO 8 2.928 6.432 -0.035 No H/Q in entry = 7 In of MODEL 14 1 H CYS 9 H CYS 9 0.346 3.369 -0.513 2 HA CYS 9 HA CYS 9 -0.481 1.081 -2.169 3 HB2 CYS 9 HB2 CYS 9 0.225 0.964 0.406 4 HB3 CYS 9 HB3 CYS 9 -1.472 1.378 0.620 No H/Q in entry = 4 In of MODEL 14 1 H CYS 10 H CYS 10 -1.239 3.951 -2.489 2 HA CYS 10 HA CYS 10 -4.141 3.531 -2.464 3 HB2 CYS 10 HB2 CYS 10 -2.775 5.362 -0.793 4 HB3 CYS 10 HB3 CYS 10 -3.582 6.315 -2.032 No H/Q in entry = 4 In of MODEL 14 1 H ARG 11 H ARG 11 -4.342 3.256 -4.635 2 HA ARG 11 HA ARG 11 -3.318 5.405 -6.369 3 HB2 ARG 11 HB2 ARG 11 -2.551 3.009 -6.768 4 HB3 ARG 11 HB3 ARG 11 -4.200 2.666 -7.272 5 HG2 ARG 11 HG2 ARG 11 -3.730 4.778 -8.828 6 HG3 ARG 11 HG3 ARG 11 -2.074 4.197 -8.640 7 HD2 ARG 11 HD2 ARG 11 -4.437 2.614 -9.645 8 HD3 ARG 11 HD3 ARG 11 -3.086 3.210 -10.608 9 HE ARG 11 HE ARG 11 -2.276 1.503 -8.449 10 HH11 ARG 11 HH11 ARG 11 -3.421 1.576 -11.744 11 HH12 ARG 11 HH12 ARG 11 -2.742 0.034 -12.146 12 HH21 ARG 11 HH21 ARG 11 -1.381 -0.524 -8.975 13 HH22 ARG 11 HH22 ARG 11 -1.585 -1.158 -10.574 No H/Q in entry = 13 In of MODEL 14 1 H GLN 12 H GLN 12 -4.726 6.679 -7.400 2 HA GLN 12 HA GLN 12 -6.674 7.560 -8.183 3 HB2 GLN 12 HB2 GLN 12 -7.039 4.657 -8.490 4 HB3 GLN 12 HB3 GLN 12 -8.528 5.588 -8.451 5 HG2 GLN 12 HG2 GLN 12 -6.416 6.652 -10.197 6 HG3 GLN 12 HG3 GLN 12 -7.102 5.101 -10.681 7 HE21 GLN 12 HE21 GLN 12 -9.279 4.983 -11.242 8 HE22 GLN 12 HE22 GLN 12 -10.203 6.390 -11.631 No H/Q in entry = 8 In of MODEL 14 1 H CYS 13 H CYS 13 -6.213 6.711 -5.226 2 HA CYS 13 HA CYS 13 -7.245 7.231 -3.262 3 HB2 CYS 13 HB2 CYS 13 -8.333 9.073 -4.638 4 HB3 CYS 13 HB3 CYS 13 -9.709 7.992 -4.831 No H/Q in entry = 4 In of MODEL 14 1 H LYS 14 H LYS 14 -7.191 4.627 -4.151 2 HA LYS 14 HA LYS 14 -9.620 3.578 -2.901 3 HB2 LYS 14 HB2 LYS 14 -8.616 2.966 -5.640 4 HB3 LYS 14 HB3 LYS 14 -9.289 1.643 -4.699 5 HG2 LYS 14 HG2 LYS 14 -10.815 4.192 -4.977 6 HG3 LYS 14 HG3 LYS 14 -10.814 3.012 -6.289 7 HD2 LYS 14 HD2 LYS 14 -11.987 1.464 -5.082 8 HD3 LYS 14 HD3 LYS 14 -11.356 2.034 -3.535 9 HE2 LYS 14 HE2 LYS 14 -12.811 3.931 -3.565 10 HE3 LYS 14 HE3 LYS 14 -13.315 3.586 -5.219 11 HZ1 LYS 14 HZ1 LYS 14 -13.997 1.316 -4.056 12 HZ3 LYS 14 HZ2 LYS 14 -15.040 2.646 -4.134 13 HZ2 LYS 14 HZ3 LYS 14 -14.158 2.345 -2.722 No H/Q in entry = 13 In of MODEL 14 1 H LEU 15 H LEU 15 -8.872 2.608 -1.133 2 HA LEU 15 HA LEU 15 -6.329 1.835 -0.529 3 HB2 LEU 15 HB2 LEU 15 -8.664 1.748 0.789 4 HB3 LEU 15 HB3 LEU 15 -8.462 0.037 0.463 5 HG LEU 15 HG LEU 15 -6.385 1.733 1.844 6 HD13 LEU 15 HD11 LEU 15 -7.343 1.374 3.835 7 HD12 LEU 15 HD12 LEU 15 -7.841 -0.264 3.412 8 HD11 LEU 15 HD13 LEU 15 -8.816 1.114 2.901 9 HD22 LEU 15 HD21 LEU 15 -5.231 -0.088 1.054 10 HD21 LEU 15 HD22 LEU 15 -6.635 -1.152 1.137 11 HD23 LEU 15 HD23 LEU 15 -5.784 -0.698 2.614 No H/Q in entry = 11 In of MODEL 14 1 H LYS 16 H LYS 16 -5.049 0.677 -1.821 2 HA LYS 16 HA LYS 16 -5.698 -1.202 -3.690 3 HB2 LYS 16 HB2 LYS 16 -3.251 -0.806 -2.007 4 HB3 LYS 16 HB3 LYS 16 -3.344 -2.184 -3.095 5 HG2 LYS 16 HG2 LYS 16 -3.869 0.595 -4.075 6 HG3 LYS 16 HG3 LYS 16 -2.227 -0.034 -3.932 7 HD2 LYS 16 HD2 LYS 16 -2.590 -1.684 -5.542 8 HD3 LYS 16 HD3 LYS 16 -4.346 -1.571 -5.395 9 HE2 LYS 16 HE2 LYS 16 -2.977 0.894 -6.246 10 HE3 LYS 16 HE3 LYS 16 -2.910 -0.445 -7.391 11 HZ2 LYS 16 HZ1 LYS 16 -5.202 1.120 -6.493 12 HZ1 LYS 16 HZ2 LYS 16 -5.470 -0.525 -6.782 13 HZ3 LYS 16 HZ3 LYS 16 -4.869 0.463 -8.017 No H/Q in entry = 13 In of MODEL 14 1 HA PRO 17 HA PRO 17 -7.229 -4.886 -1.829 2 HB2 PRO 17 HB2 PRO 17 -5.205 -6.341 -3.460 3 HB3 PRO 17 HB3 PRO 17 -6.952 -6.585 -3.355 4 HG2 PRO 17 HG2 PRO 17 -5.872 -5.390 -5.475 5 HG3 PRO 17 HG3 PRO 17 -7.417 -4.836 -4.804 6 HD2 PRO 17 HD2 PRO 17 -4.701 -3.622 -4.566 7 HD3 PRO 17 HD3 PRO 17 -6.285 -2.831 -4.698 No H/Q in entry = 7 In of MODEL 14 1 H ALA 18 H ALA 18 -6.789 -6.112 -0.068 2 HA ALA 18 HA ALA 18 -4.470 -5.663 1.439 3 HB1 ALA 18 HB1 ALA 18 -6.883 -6.636 2.034 4 HB3 ALA 18 HB2 ALA 18 -5.474 -6.887 3.063 5 HB2 ALA 18 HB3 ALA 18 -5.988 -8.153 1.947 No H/Q in entry = 5 In of MODEL 14 1 H GLY 19 H GLY 19 -2.704 -6.996 1.943 2 HA3 GLY 19 HA2 GLY 19 -1.132 -8.657 1.620 3 HA2 GLY 19 HA3 GLY 19 -2.301 -9.514 0.629 No H/Q in entry = 3 In of MODEL 14 1 H THR 20 H THR 20 -1.959 -6.340 -0.433 2 HA THR 20 HA THR 20 -0.156 -7.232 -2.578 3 HB THR 20 HB THR 20 -2.182 -4.985 -2.580 4 HG1 THR 20 HG1 THR 20 -3.286 -6.384 -4.027 5 HG22 THR 20 HG21 THR 20 -1.289 -5.963 -5.156 6 HG21 THR 20 HG22 THR 20 0.010 -5.218 -4.223 7 HG23 THR 20 HG23 THR 20 -1.463 -4.310 -4.565 No H/Q in entry = 7 In of MODEL 14 1 H THR 21 H THR 21 1.862 -6.557 -2.325 2 HA THR 21 HA THR 21 2.729 -4.574 -0.574 3 HB THR 21 HB THR 21 4.333 -6.148 -1.280 4 HG1 THR 21 HG1 THR 21 5.957 -4.839 -2.197 5 HG23 THR 21 HG21 THR 21 3.540 -6.979 -3.322 6 HG22 THR 21 HG22 THR 21 5.097 -6.235 -3.687 7 HG21 THR 21 HG23 THR 21 3.600 -5.391 -4.086 No H/Q in entry = 7 In of MODEL 14 1 H CYS 22 H CYS 22 3.584 -2.477 -0.936 2 HA CYS 22 HA CYS 22 2.196 -1.050 -3.085 3 HB2 CYS 22 HB2 CYS 22 2.782 0.990 -1.747 4 HB3 CYS 22 HB3 CYS 22 1.746 -0.156 -0.904 No H/Q in entry = 4 In of MODEL 14 1 H TRP 23 H TRP 23 5.400 -1.599 -1.733 2 HA TRP 23 HA TRP 23 6.549 -0.429 -4.177 3 HB2 TRP 23 HB2 TRP 23 6.869 1.075 -2.214 4 HB3 TRP 23 HB3 TRP 23 7.754 -0.219 -1.411 5 HD1 TRP 23 HD1 TRP 23 8.034 1.662 -4.807 6 HE1 TRP 23 HE1 TRP 23 10.532 2.080 -5.267 7 HE3 TRP 23 HE3 TRP 23 10.011 -0.622 -0.683 8 HZ2 TRP 23 HZ2 TRP 23 13.012 1.515 -4.043 9 HZ3 TRP 23 HZ3 TRP 23 12.456 -0.639 -0.402 10 HH2 TRP 23 HH2 TRP 23 13.924 0.407 -2.049 No H/Q in entry = 10 In of MODEL 14 1 H ARG 24 H ARG 24 7.173 -2.189 -5.278 2 HA ARG 24 HA ARG 24 8.764 -4.214 -3.844 3 HB2 ARG 24 HB2 ARG 24 8.050 -5.829 -5.531 4 HB3 ARG 24 HB3 ARG 24 6.660 -5.109 -4.730 5 HG2 ARG 24 HG2 ARG 24 6.744 -3.457 -6.768 6 HG3 ARG 24 HG3 ARG 24 7.613 -4.792 -7.528 7 HD2 ARG 24 HD2 ARG 24 4.879 -4.944 -6.263 8 HD3 ARG 24 HD3 ARG 24 5.219 -4.915 -7.992 9 HE ARG 24 HE ARG 24 6.639 -7.047 -6.970 10 HH11 ARG 24 HH11 ARG 24 3.290 -6.086 -7.162 11 HH12 ARG 24 HH12 ARG 24 2.695 -7.712 -7.201 12 HH21 ARG 24 HH21 ARG 24 5.859 -9.186 -7.022 13 HH22 ARG 24 HH22 ARG 24 4.154 -9.472 -7.121 No H/Q in entry = 13 In of MODEL 14 1 H THR 25 H THR 25 10.360 -5.363 -5.287 2 HA THR 25 HA THR 25 11.320 -4.143 -7.648 3 HB THR 25 HB THR 25 12.049 -2.338 -6.242 4 HG1 THR 25 HG1 THR 25 13.730 -2.483 -7.485 5 HG22 THR 25 HG21 THR 25 13.959 -3.760 -4.594 6 HG21 THR 25 HG22 THR 25 12.289 -4.188 -4.221 7 HG23 THR 25 HG23 THR 25 12.801 -2.501 -4.163 No H/Q in entry = 7 In of MODEL 14 1 H SER 26 H SER 26 10.733 -6.758 -6.704 2 HA SER 26 HA SER 26 11.546 -8.880 -6.799 3 HB2 SER 26 HB2 SER 26 13.563 -7.325 -8.361 4 HB3 SER 26 HB3 SER 26 13.938 -8.996 -7.942 5 HG SER 26 HG SER 26 12.105 -7.992 -9.732 No H/Q in entry = 5 In of MODEL 14 1 H VAL 27 H VAL 27 11.957 -7.396 -4.413 2 HA VAL 27 HA VAL 27 13.699 -9.092 -3.028 3 HB VAL 27 HB VAL 27 15.473 -7.846 -4.192 4 HG13 VAL 27 HG11 VAL 27 15.861 -5.485 -3.684 5 HG12 VAL 27 HG12 VAL 27 14.367 -5.440 -2.748 6 HG11 VAL 27 HG13 VAL 27 14.310 -5.726 -4.488 7 HG22 VAL 27 HG21 VAL 27 16.470 -8.529 -2.297 8 HG21 VAL 27 HG22 VAL 27 15.162 -7.933 -1.274 9 HG23 VAL 27 HG23 VAL 27 16.405 -6.823 -1.853 No H/Q in entry = 9 In of MODEL 14 1 H SER 28 H SER 28 12.251 -5.885 -3.164 2 HA SER 28 HA SER 28 11.825 -5.945 -0.263 3 HB2 SER 28 HB2 SER 28 11.409 -3.671 -2.220 4 HB3 SER 28 HB3 SER 28 11.272 -3.567 -0.464 5 HG SER 28 HG SER 28 13.347 -3.327 -0.377 No H/Q in entry = 5 In of MODEL 14 1 H SER 29 H SER 29 9.813 -5.945 0.646 2 HA SER 29 HA SER 29 7.422 -5.524 -0.853 3 HB2 SER 29 HB2 SER 29 8.212 -8.353 -0.144 4 HB3 SER 29 HB3 SER 29 6.548 -7.880 -0.487 5 HG SER 29 HG SER 29 7.449 -7.030 -2.528 No H/Q in entry = 5 In of MODEL 14 1 H HIS 30 H HIS 30 6.056 -4.640 0.539 2 HA HIS 30 HA HIS 30 6.347 -5.269 3.393 3 HB2 HIS 30 HB2 HIS 30 5.247 -2.872 1.938 4 HB3 HIS 30 HB3 HIS 30 4.937 -3.140 3.650 5 HD1 HIS 30 HD1 HIS 30 6.519 -1.929 5.097 6 HD2 HIS 30 HD2 HIS 30 8.262 -2.998 1.480 7 HE1 HIS 30 HE1 HIS 30 8.861 -1.018 5.184 8 HE2 HIS 30 HE2 HIS 30 9.868 -1.602 2.950 No H/Q in entry = 8 In of MODEL 14 1 H TYR 31 H TYR 31 4.078 -5.219 0.735 2 HA TYR 31 HA TYR 31 2.008 -6.115 0.461 3 HB2 TYR 31 HB2 TYR 31 3.014 -7.677 2.819 4 HB3 TYR 31 HB3 TYR 31 1.361 -7.893 2.254 5 HD1 TYR 31 HD1 TYR 31 4.196 -9.577 2.222 6 HD2 TYR 31 HD2 TYR 31 1.611 -7.777 -0.637 7 HE1 TYR 31 HE1 TYR 31 4.995 -11.157 0.515 8 HE2 TYR 31 HE2 TYR 31 2.402 -9.352 -2.352 9 HH TYR 31 HH TYR 31 5.006 -10.902 -2.366 No H/Q in entry = 9 In of MODEL 14 1 H CYS 32 H CYS 32 0.113 -5.147 0.766 2 HA CYS 32 HA CYS 32 -0.283 -3.492 3.101 3 HB2 CYS 32 HB2 CYS 32 -1.262 -3.558 0.406 4 HB3 CYS 32 HB3 CYS 32 -2.631 -3.540 1.512 No H/Q in entry = 4 In of MODEL 14 1 H THR 33 H THR 33 -2.609 -3.490 4.026 2 HA THR 33 HA THR 33 -3.407 -6.278 4.554 3 HB THR 33 HB THR 33 -3.791 -5.780 6.829 4 HG1 THR 33 HG1 THR 33 -3.940 -3.750 7.631 5 HG23 THR 33 HG21 THR 33 -1.719 -5.347 7.657 6 HG22 THR 33 HG22 THR 33 -1.420 -4.025 6.527 7 HG21 THR 33 HG23 THR 33 -1.305 -5.697 5.979 No H/Q in entry = 7 In of MODEL 14 1 H GLY 34 H GLY 34 -4.399 -4.068 2.676 2 HA3 GLY 34 HA2 GLY 34 -6.408 -3.223 1.943 3 HA2 GLY 34 HA3 GLY 34 -7.069 -4.720 2.578 No H/Q in entry = 3 In of MODEL 14 1 H ARG 35 H ARG 35 -5.529 -2.436 4.702 2 HA ARG 35 HA ARG 35 -8.179 -1.692 5.753 3 HB2 ARG 35 HB2 ARG 35 -6.537 -3.217 7.128 4 HB3 ARG 35 HB3 ARG 35 -5.741 -1.690 7.485 5 HG2 ARG 35 HG2 ARG 35 -7.493 -0.907 8.735 6 HG3 ARG 35 HG3 ARG 35 -8.682 -1.904 7.892 7 HD2 ARG 35 HD2 ARG 35 -6.551 -3.132 9.609 8 HD3 ARG 35 HD3 ARG 35 -8.052 -2.526 10.309 9 HE ARG 35 HE ARG 35 -8.887 -4.143 8.295 10 HH11 ARG 35 HH11 ARG 35 -6.746 -4.585 11.015 11 HH12 ARG 35 HH12 ARG 35 -7.104 -6.271 11.182 12 HH21 ARG 35 HH21 ARG 35 -9.359 -6.360 8.513 13 HH22 ARG 35 HH22 ARG 35 -8.587 -7.279 9.762 No H/Q in entry = 13 In of MODEL 14 1 H SER 36 H SER 36 -4.878 -0.636 5.150 2 HA SER 36 HA SER 36 -5.832 2.127 5.042 3 HB2 SER 36 HB2 SER 36 -3.775 1.049 6.905 4 HB3 SER 36 HB3 SER 36 -3.460 2.621 6.173 5 HG SER 36 HG SER 36 -4.783 3.400 7.590 No H/Q in entry = 5 In of MODEL 14 1 H CYS 37 H CYS 37 -3.968 3.573 4.187 2 HA CYS 37 HA CYS 37 -2.744 2.142 1.929 3 HB2 CYS 37 HB2 CYS 37 -3.651 4.998 2.246 4 HB3 CYS 37 HB3 CYS 37 -2.607 4.486 0.925 No H/Q in entry = 4 In of MODEL 14 1 H GLU 38 H GLU 38 -1.718 2.606 4.758 2 HA GLU 38 HA GLU 38 0.812 3.925 4.022 3 HB2 GLU 38 HB2 GLU 38 -0.791 3.932 6.534 4 HB3 GLU 38 HB3 GLU 38 0.960 3.993 6.678 5 HG2 GLU 38 HG2 GLU 38 -0.587 5.898 4.950 6 HG3 GLU 38 HG3 GLU 38 -0.261 6.204 6.656 No H/Q in entry = 6 In of MODEL 14 1 H CYS 39 H CYS 39 1.929 2.153 3.292 2 HA CYS 39 HA CYS 39 1.933 -0.411 4.335 3 HB2 CYS 39 HB2 CYS 39 3.909 1.184 2.758 4 HB3 CYS 39 HB3 CYS 39 4.398 -0.381 3.398 No H/Q in entry = 4 In of MODEL 14 1 HA PRO 40 HA PRO 40 3.603 0.527 8.445 2 HB2 PRO 40 HB2 PRO 40 3.692 -2.453 8.435 3 HB3 PRO 40 HB3 PRO 40 3.059 -1.350 9.662 4 HG2 PRO 40 HG2 PRO 40 1.405 -2.692 8.069 5 HG3 PRO 40 HG3 PRO 40 1.068 -1.010 8.521 6 HD2 PRO 40 HD2 PRO 40 2.099 -2.113 5.947 7 HD3 PRO 40 HD3 PRO 40 1.006 -0.744 6.232 No H/Q in entry = 7 In of MODEL 14 1 H SER 41 H SER 41 5.534 -0.476 9.681 2 HA SER 41 HA SER 41 7.775 -0.591 7.804 3 HB2 SER 41 HB2 SER 41 7.860 -0.251 10.810 4 HB3 SER 41 HB3 SER 41 9.183 0.013 9.674 5 HG SER 41 HG SER 41 6.788 1.510 9.919 No H/Q in entry = 5 In of MODEL 14 1 H TYR 42 H TYR 42 6.205 -2.908 7.984 2 HA TYR 42 HA TYR 42 7.879 -4.752 9.544 3 HB2 TYR 42 HB2 TYR 42 5.058 -4.909 8.525 4 HB3 TYR 42 HB3 TYR 42 5.942 -6.377 8.932 5 HD1 TYR 42 HD1 TYR 42 7.344 -5.873 11.327 6 HD2 TYR 42 HD2 TYR 42 3.542 -4.358 10.165 7 HE1 TYR 42 HE1 TYR 42 6.743 -5.582 13.694 8 HE2 TYR 42 HE2 TYR 42 2.931 -4.061 12.529 9 HH TYR 42 HH TYR 42 3.976 -3.818 14.685 No H/Q in entry = 9 In of MODEL 14 1 HA PRO 43 HA PRO 43 9.354 -5.473 5.246 2 HB2 PRO 43 HB2 PRO 43 11.864 -6.201 5.980 3 HB3 PRO 43 HB3 PRO 43 11.375 -4.515 5.776 4 HG2 PRO 43 HG2 PRO 43 11.625 -6.124 8.288 5 HG3 PRO 43 HG3 PRO 43 12.137 -4.456 7.973 6 HD2 PRO 43 HD2 PRO 43 9.850 -5.050 9.293 7 HD3 PRO 43 HD3 PRO 43 10.009 -3.615 8.261 No H/Q in entry = 7 In of MODEL 14 1 H GLY 44 H GLY 44 8.502 -7.333 4.524 2 HA3 GLY 44 HA2 GLY 44 8.815 -9.789 6.064 3 HA2 GLY 44 HA3 GLY 44 7.811 -9.574 4.638 No H/Q in entry = 3 In of MODEL 15 1 H1 ALA 1 H3 ALA 1 -10.673 18.248 4.622 2 H2 ALA 1 H2 ALA 1 -11.405 19.708 4.095 3 H3 ALA 1 H1 ALA 1 -12.029 18.876 5.461 4 HA ALA 1 HA ALA 1 -12.744 17.092 4.159 5 HB1 ALA 1 HB1 ALA 1 -14.365 18.247 2.688 6 HB2 ALA 1 HB2 ALA 1 -13.485 19.753 2.950 7 HB3 ALA 1 HB3 ALA 1 -14.276 18.946 4.305 No H/Q in entry = 7 In of MODEL 15 1 H MET 2 H MET 2 -11.538 15.758 2.945 2 HA MET 2 HA MET 2 -10.989 16.569 0.192 3 HB2 MET 2 HB2 MET 2 -8.926 15.497 2.115 4 HB3 MET 2 HB3 MET 2 -8.717 15.453 0.370 5 HG2 MET 2 HG2 MET 2 -7.694 17.415 0.688 6 HG3 MET 2 HG3 MET 2 -9.337 18.052 0.717 7 HE1 MET 2 HE1 MET 2 -7.972 20.082 1.802 8 HE3 MET 2 HE2 MET 2 -6.467 19.269 2.229 9 HE2 MET 2 HE3 MET 2 -7.403 20.101 3.471 No H/Q in entry = 9 In of MODEL 15 1 H ASP 3 H ASP 3 -10.774 13.907 2.544 2 HA ASP 3 HA ASP 3 -11.319 11.704 2.406 3 HB2 ASP 3 HB2 ASP 3 -13.030 12.478 0.039 4 HB3 ASP 3 HB3 ASP 3 -13.235 11.085 1.097 No H/Q in entry = 4 In of MODEL 15 1 H CYS 4 H CYS 4 -11.668 9.886 0.499 2 HA CYS 4 HA CYS 4 -10.595 8.598 -1.037 3 HB2 CYS 4 HB2 CYS 4 -10.233 11.357 -2.096 4 HB3 CYS 4 HB3 CYS 4 -9.252 10.080 -2.808 No H/Q in entry = 4 In of MODEL 15 1 H THR 5 H THR 5 -8.955 7.393 -0.373 2 HA THR 5 HA THR 5 -6.798 8.262 1.158 3 HB THR 5 HB THR 5 -5.765 6.060 0.588 4 HG1 THR 5 HG1 THR 5 -8.074 5.689 -1.010 5 HG21 THR 5 HG21 THR 5 -8.350 6.448 1.803 6 HG23 THR 5 HG22 THR 5 -7.030 5.375 2.268 7 HG22 THR 5 HG23 THR 5 -8.210 4.852 1.066 No H/Q in entry = 7 In of MODEL 15 1 H THR 6 H THR 6 -4.437 7.806 0.452 2 HA THR 6 HA THR 6 -3.834 8.499 -2.288 3 HB THR 6 HB THR 6 -2.365 10.453 -1.431 4 HG1 THR 6 HG1 THR 6 -3.183 11.457 0.415 5 HG22 THR 6 HG21 THR 6 -5.270 11.098 -1.236 6 HG21 THR 6 HG22 THR 6 -4.571 10.583 -2.771 7 HG23 THR 6 HG23 THR 6 -3.958 12.026 -1.962 No H/Q in entry = 7 In of MODEL 15 1 H GLY 7 H GLY 7 -2.060 7.437 -2.881 2 HA3 GLY 7 HA2 GLY 7 0.406 7.297 -1.944 3 HA2 GLY 7 HA3 GLY 7 -0.398 6.228 -0.804 No H/Q in entry = 3 In of MODEL 15 1 HA PRO 8 HA PRO 8 0.929 3.814 -4.601 2 HB2 PRO 8 HB2 PRO 8 2.586 2.073 -3.373 3 HB3 PRO 8 HB3 PRO 8 3.129 3.659 -3.934 4 HG2 PRO 8 HG2 PRO 8 2.355 2.787 -1.176 5 HG3 PRO 8 HG3 PRO 8 3.723 3.792 -1.688 6 HD2 PRO 8 HD2 PRO 8 1.426 4.825 -0.660 7 HD3 PRO 8 HD3 PRO 8 2.435 5.690 -1.837 No H/Q in entry = 7 In of MODEL 15 1 H CYS 9 H CYS 9 -0.033 2.872 -1.349 2 HA CYS 9 HA CYS 9 -1.098 0.334 -2.320 3 HB2 CYS 9 HB2 CYS 9 0.181 0.451 -0.173 4 HB3 CYS 9 HB3 CYS 9 -1.117 1.434 0.495 No H/Q in entry = 4 In of MODEL 15 1 H CYS 10 H CYS 10 -2.401 2.413 -3.473 2 HA CYS 10 HA CYS 10 -5.088 1.891 -2.916 3 HB2 CYS 10 HB2 CYS 10 -5.780 4.121 -2.029 4 HB3 CYS 10 HB3 CYS 10 -4.835 3.169 -0.890 No H/Q in entry = 4 In of MODEL 15 1 H ARG 11 H ARG 11 -6.554 3.178 -4.253 2 HA ARG 11 HA ARG 11 -5.193 4.050 -6.680 3 HB2 ARG 11 HB2 ARG 11 -7.337 2.461 -6.374 4 HB3 ARG 11 HB3 ARG 11 -8.155 4.008 -6.538 5 HG2 ARG 11 HG2 ARG 11 -7.344 4.344 -8.700 6 HG3 ARG 11 HG3 ARG 11 -6.078 3.129 -8.510 7 HD2 ARG 11 HD2 ARG 11 -8.275 1.616 -8.096 8 HD3 ARG 11 HD3 ARG 11 -8.924 2.816 -9.212 9 HE ARG 11 HE ARG 11 -7.668 1.890 -10.888 10 HH11 ARG 11 HH11 ARG 11 -6.504 0.710 -7.817 11 HH12 ARG 11 HH12 ARG 11 -5.444 -0.461 -8.527 12 HH21 ARG 11 HH21 ARG 11 -6.274 0.350 -11.824 13 HH22 ARG 11 HH22 ARG 11 -5.313 -0.665 -10.801 No H/Q in entry = 13 In of MODEL 15 1 H GLN 12 H GLN 12 -5.066 5.784 -4.397 2 HA GLN 12 HA GLN 12 -5.222 7.997 -3.901 3 HB2 GLN 12 HB2 GLN 12 -5.779 7.898 -6.806 4 HB3 GLN 12 HB3 GLN 12 -6.235 9.376 -5.973 5 HG2 GLN 12 HG2 GLN 12 -3.947 9.620 -5.150 6 HG3 GLN 12 HG3 GLN 12 -3.491 8.139 -5.991 7 HE21 GLN 12 HE21 GLN 12 -3.889 8.141 -8.361 8 HE22 GLN 12 HE22 GLN 12 -3.583 9.606 -9.224 No H/Q in entry = 8 In of MODEL 15 1 H CYS 13 H CYS 13 -7.692 6.059 -3.947 2 HA CYS 13 HA CYS 13 -9.491 7.986 -2.813 3 HB2 CYS 13 HB2 CYS 13 -9.931 6.904 -5.529 4 HB3 CYS 13 HB3 CYS 13 -11.330 6.888 -4.461 No H/Q in entry = 4 In of MODEL 15 1 H LYS 14 H LYS 14 -8.959 4.639 -3.864 2 HA LYS 14 HA LYS 14 -10.395 3.781 -1.446 3 HB2 LYS 14 HB2 LYS 14 -10.534 2.493 -4.178 4 HB3 LYS 14 HB3 LYS 14 -11.213 1.806 -2.709 5 HG2 LYS 14 HG2 LYS 14 -12.018 4.523 -3.684 6 HG3 LYS 14 HG3 LYS 14 -12.784 3.052 -4.287 7 HD2 LYS 14 HD2 LYS 14 -12.556 3.258 -1.357 8 HD3 LYS 14 HD3 LYS 14 -13.635 4.428 -2.119 9 HE2 LYS 14 HE2 LYS 14 -15.071 2.804 -2.890 10 HE3 LYS 14 HE3 LYS 14 -13.824 1.558 -2.903 11 HZ3 LYS 14 HZ1 LYS 14 -14.940 0.907 -1.068 12 HZ2 LYS 14 HZ2 LYS 14 -15.535 2.451 -0.722 13 HZ1 LYS 14 HZ3 LYS 14 -13.945 2.048 -0.312 No H/Q in entry = 13 In of MODEL 15 1 H LEU 15 H LEU 15 -9.255 2.477 -0.171 2 HA LEU 15 HA LEU 15 -6.592 1.944 -0.423 3 HB2 LEU 15 HB2 LEU 15 -8.636 1.244 1.361 4 HB3 LEU 15 HB3 LEU 15 -7.891 -0.275 0.898 5 HG LEU 15 HG LEU 15 -5.800 1.567 1.467 6 HD12 LEU 15 HD11 LEU 15 -7.232 1.297 3.998 7 HD11 LEU 15 HD12 LEU 15 -8.006 2.391 2.852 8 HD13 LEU 15 HD13 LEU 15 -6.334 2.664 3.338 9 HD23 LEU 15 HD21 LEU 15 -6.676 -0.649 3.279 10 HD22 LEU 15 HD22 LEU 15 -5.044 -0.123 2.865 11 HD21 LEU 15 HD23 LEU 15 -6.016 -0.997 1.682 No H/Q in entry = 11 In of MODEL 15 1 H LYS 16 H LYS 16 -5.352 0.598 -1.569 2 HA LYS 16 HA LYS 16 -6.335 -0.835 -3.734 3 HB2 LYS 16 HB2 LYS 16 -3.742 -0.559 -2.369 4 HB3 LYS 16 HB3 LYS 16 -3.942 -2.076 -3.235 5 HG2 LYS 16 HG2 LYS 16 -4.555 -0.765 -5.260 6 HG3 LYS 16 HG3 LYS 16 -4.153 0.703 -4.367 7 HD2 LYS 16 HD2 LYS 16 -1.873 0.032 -4.146 8 HD3 LYS 16 HD3 LYS 16 -2.227 -1.578 -4.773 9 HE2 LYS 16 HE2 LYS 16 -2.406 -0.841 -6.944 10 HE3 LYS 16 HE3 LYS 16 -2.841 0.799 -6.463 11 HZ1 LYS 16 HZ1 LYS 16 -0.174 -0.112 -5.729 12 HZ3 LYS 16 HZ2 LYS 16 -0.690 1.407 -6.263 13 HZ2 LYS 16 HZ3 LYS 16 -0.448 0.158 -7.377 No H/Q in entry = 13 In of MODEL 15 1 HA PRO 17 HA PRO 17 -7.632 -4.793 -2.300 2 HB2 PRO 17 HB2 PRO 17 -6.278 -6.573 -3.876 3 HB3 PRO 17 HB3 PRO 17 -7.667 -5.632 -4.428 4 HG2 PRO 17 HG2 PRO 17 -4.748 -5.123 -4.842 5 HG3 PRO 17 HG3 PRO 17 -6.088 -4.959 -5.992 6 HD2 PRO 17 HD2 PRO 17 -5.006 -2.829 -4.749 7 HD3 PRO 17 HD3 PRO 17 -6.737 -2.911 -5.138 No H/Q in entry = 7 In of MODEL 15 1 H ALA 18 H ALA 18 -7.141 -5.842 -0.486 2 HA ALA 18 HA ALA 18 -4.692 -5.753 0.808 3 HB2 ALA 18 HB1 ALA 18 -6.396 -8.114 1.343 4 HB1 ALA 18 HB2 ALA 18 -7.138 -6.527 1.549 5 HB3 ALA 18 HB3 ALA 18 -5.687 -6.948 2.460 No H/Q in entry = 5 In of MODEL 15 1 H GLY 19 H GLY 19 -2.880 -6.418 -0.224 2 HA3 GLY 19 HA2 GLY 19 -1.754 -8.776 -0.202 3 HA2 GLY 19 HA3 GLY 19 -2.874 -9.044 -1.529 No H/Q in entry = 3 In of MODEL 15 1 H THR 20 H THR 20 -2.406 -6.017 -2.110 2 HA THR 20 HA THR 20 -0.653 -6.339 -4.252 3 HB THR 20 HB THR 20 -0.732 -3.631 -3.103 4 HG1 THR 20 HG1 THR 20 -3.117 -5.036 -3.697 5 HG22 THR 20 HG21 THR 20 -2.034 -3.454 -5.437 6 HG21 THR 20 HG22 THR 20 -1.085 -4.913 -5.725 7 HG23 THR 20 HG23 THR 20 -0.277 -3.407 -5.289 No H/Q in entry = 7 In of MODEL 15 1 H THR 21 H THR 21 1.356 -4.831 -4.473 2 HA THR 21 HA THR 21 3.066 -5.282 -2.115 3 HB THR 21 HB THR 21 4.691 -5.066 -4.428 4 HG1 THR 21 HG1 THR 21 3.079 -5.676 -5.773 5 HG22 THR 21 HG21 THR 21 5.149 -7.487 -3.971 6 HG21 THR 21 HG22 THR 21 3.951 -7.390 -2.680 7 HG23 THR 21 HG23 THR 21 5.404 -6.392 -2.612 No H/Q in entry = 7 In of MODEL 15 1 H CYS 22 H CYS 22 4.572 -3.707 -1.568 2 HA CYS 22 HA CYS 22 4.030 -1.065 -2.728 3 HB2 CYS 22 HB2 CYS 22 3.734 -1.570 -0.214 4 HB3 CYS 22 HB3 CYS 22 5.492 -1.552 -0.144 No H/Q in entry = 4 In of MODEL 15 1 H TRP 23 H TRP 23 6.814 -2.696 -1.200 2 HA TRP 23 HA TRP 23 8.506 -1.615 -3.354 3 HB2 TRP 23 HB2 TRP 23 8.634 -0.600 -0.894 4 HB3 TRP 23 HB3 TRP 23 9.678 -1.995 -0.641 5 HD1 TRP 23 HD1 TRP 23 9.587 0.114 -3.871 6 HE1 TRP 23 HE1 TRP 23 11.915 1.158 -4.214 7 HE3 TRP 23 HE3 TRP 23 11.797 -1.376 0.492 8 HZ2 TRP 23 HZ2 TRP 23 14.363 1.326 -2.821 9 HZ3 TRP 23 HZ3 TRP 23 14.135 -0.732 0.909 10 HH2 TRP 23 HH2 TRP 23 15.390 0.590 -0.714 No H/Q in entry = 10 In of MODEL 15 1 H ARG 24 H ARG 24 10.184 -2.913 -4.072 2 HA ARG 24 HA ARG 24 11.061 -5.280 -2.849 3 HB2 ARG 24 HB2 ARG 24 10.016 -6.917 -4.452 4 HB3 ARG 24 HB3 ARG 24 8.916 -6.232 -3.264 5 HG2 ARG 24 HG2 ARG 24 7.575 -5.844 -5.001 6 HG3 ARG 24 HG3 ARG 24 8.653 -4.492 -5.353 7 HD2 ARG 24 HD2 ARG 24 9.966 -6.590 -6.513 8 HD3 ARG 24 HD3 ARG 24 8.277 -7.026 -6.772 9 HE ARG 24 HE ARG 24 9.727 -4.987 -8.107 10 HH11 ARG 24 HH11 ARG 24 6.561 -5.745 -6.850 11 HH12 ARG 24 HH12 ARG 24 5.733 -4.714 -7.967 12 HH21 ARG 24 HH21 ARG 24 8.639 -3.630 -9.578 13 HH22 ARG 24 HH22 ARG 24 6.912 -3.513 -9.517 No H/Q in entry = 13 In of MODEL 15 1 H THR 25 H THR 25 13.089 -4.845 -3.519 2 HA THR 25 HA THR 25 13.543 -4.562 -6.415 3 HB THR 25 HB THR 25 15.751 -3.550 -5.717 4 HG1 THR 25 HG1 THR 25 15.690 -4.383 -3.556 5 HG22 THR 25 HG21 THR 25 14.673 -1.414 -4.757 6 HG21 THR 25 HG22 THR 25 13.148 -2.243 -5.070 7 HG23 THR 25 HG23 THR 25 14.267 -1.923 -6.396 No H/Q in entry = 7 In of MODEL 15 1 H SER 26 H SER 26 14.534 -6.224 -3.489 2 HA SER 26 HA SER 26 15.278 -8.573 -4.811 3 HB2 SER 26 HB2 SER 26 17.747 -8.503 -4.452 4 HB3 SER 26 HB3 SER 26 17.188 -7.347 -5.661 5 HG SER 26 HG SER 26 18.254 -5.974 -4.475 No H/Q in entry = 5 In of MODEL 15 1 H VAL 27 H VAL 27 15.853 -6.493 -2.028 2 HA VAL 27 HA VAL 27 15.869 -8.874 -0.297 3 HB VAL 27 HB VAL 27 17.867 -7.451 -0.100 4 HG13 VAL 27 HG11 VAL 27 17.753 -5.209 0.765 5 HG12 VAL 27 HG12 VAL 27 15.999 -5.314 0.915 6 HG11 VAL 27 HG13 VAL 27 16.749 -5.316 -0.681 7 HG21 VAL 27 HG21 VAL 27 16.029 -8.025 2.116 8 HG23 VAL 27 HG22 VAL 27 17.284 -6.840 2.481 9 HG22 VAL 27 HG23 VAL 27 17.729 -8.448 1.909 No H/Q in entry = 9 In of MODEL 15 1 H SER 28 H SER 28 14.330 -5.787 -0.902 2 HA SER 28 HA SER 28 12.620 -6.004 1.428 3 HB2 SER 28 HB2 SER 28 12.818 -3.990 -0.813 4 HB3 SER 28 HB3 SER 28 11.560 -3.916 0.420 5 HG SER 28 HG SER 28 13.068 -3.523 1.953 No H/Q in entry = 5 In of MODEL 15 1 H SER 29 H SER 29 10.281 -5.996 1.264 2 HA SER 29 HA SER 29 8.916 -6.595 -1.136 3 HB2 SER 29 HB2 SER 29 10.303 -8.765 -0.414 4 HB3 SER 29 HB3 SER 29 8.884 -9.012 0.603 5 HG SER 29 HG SER 29 7.651 -8.669 -1.405 No H/Q in entry = 5 In of MODEL 15 1 H HIS 30 H HIS 30 7.759 -4.863 -0.044 2 HA HIS 30 HA HIS 30 6.246 -5.591 2.331 3 HB2 HIS 30 HB2 HIS 30 6.490 -3.041 0.739 4 HB3 HIS 30 HB3 HIS 30 5.337 -3.226 2.057 5 HD1 HIS 30 HD1 HIS 30 6.497 -1.458 3.514 6 HD2 HIS 30 HD2 HIS 30 8.953 -4.641 2.464 7 HE1 HIS 30 HE1 HIS 30 8.534 -1.246 4.974 8 HE2 HIS 30 HE2 HIS 30 9.967 -3.231 4.380 No H/Q in entry = 8 In of MODEL 15 1 H TYR 31 H TYR 31 4.034 -5.831 2.423 2 HA TYR 31 HA TYR 31 2.655 -6.015 -0.176 3 HB2 TYR 31 HB2 TYR 31 2.573 -7.812 2.226 4 HB3 TYR 31 HB3 TYR 31 1.193 -7.731 1.136 5 HD1 TYR 31 HD1 TYR 31 4.269 -9.326 1.785 6 HD2 TYR 31 HD2 TYR 31 1.747 -8.075 -1.404 7 HE1 TYR 31 HE1 TYR 31 5.361 -10.947 0.293 8 HE2 TYR 31 HE2 TYR 31 2.831 -9.692 -2.905 9 HH TYR 31 HH TYR 31 4.102 -11.835 -2.695 No H/Q in entry = 9 In of MODEL 15 1 H CYS 32 H CYS 32 0.274 -5.759 -0.038 2 HA CYS 32 HA CYS 32 -0.359 -3.522 1.716 3 HB2 CYS 32 HB2 CYS 32 -1.493 -4.614 -0.823 4 HB3 CYS 32 HB3 CYS 32 -2.543 -3.665 0.225 No H/Q in entry = 4 In of MODEL 15 1 H THR 33 H THR 33 -1.480 -3.769 3.516 2 HA THR 33 HA THR 33 -2.663 -6.318 4.173 3 HB THR 33 HB THR 33 -1.480 -5.213 5.928 4 HG1 THR 33 HG1 THR 33 -3.207 -4.897 7.464 5 HG21 THR 33 HG21 THR 33 -2.790 -2.829 4.927 6 HG23 THR 33 HG22 THR 33 -1.317 -3.001 5.882 7 HG22 THR 33 HG23 THR 33 -2.889 -2.980 6.682 No H/Q in entry = 7 In of MODEL 15 1 H GLY 34 H GLY 34 -3.769 -3.881 2.320 2 HA3 GLY 34 HA2 GLY 34 -5.849 -3.155 1.677 3 HA2 GLY 34 HA3 GLY 34 -6.420 -4.707 2.268 No H/Q in entry = 3 In of MODEL 15 1 H ARG 35 H ARG 35 -4.866 -2.573 4.502 2 HA ARG 35 HA ARG 35 -7.493 -1.950 5.683 3 HB2 ARG 35 HB2 ARG 35 -4.903 -2.791 6.885 4 HB3 ARG 35 HB3 ARG 35 -5.886 -1.649 7.791 5 HG2 ARG 35 HG2 ARG 35 -7.520 -3.172 8.215 6 HG3 ARG 35 HG3 ARG 35 -7.224 -4.070 6.725 7 HD2 ARG 35 HD2 ARG 35 -5.598 -5.352 7.658 8 HD3 ARG 35 HD3 ARG 35 -5.060 -4.071 8.744 9 HE ARG 35 HE ARG 35 -6.438 -4.928 10.343 10 HH11 ARG 35 HH11 ARG 35 -7.533 -6.068 7.232 11 HH12 ARG 35 HH12 ARG 35 -8.744 -7.109 7.900 12 HH21 ARG 35 HH21 ARG 35 -8.031 -6.298 11.223 13 HH22 ARG 35 HH22 ARG 35 -9.027 -7.240 10.166 No H/Q in entry = 13 In of MODEL 15 1 H SER 36 H SER 36 -4.295 -0.735 4.903 2 HA SER 36 HA SER 36 -5.331 1.977 4.898 3 HB2 SER 36 HB2 SER 36 -3.168 1.025 6.757 4 HB3 SER 36 HB3 SER 36 -3.187 2.693 6.184 5 HG SER 36 HG SER 36 -4.927 3.091 7.346 No H/Q in entry = 5 In of MODEL 15 1 H CYS 37 H CYS 37 -4.299 3.298 3.434 2 HA CYS 37 HA CYS 37 -2.718 2.017 1.444 3 HB2 CYS 37 HB2 CYS 37 -4.285 3.837 0.899 4 HB3 CYS 37 HB3 CYS 37 -3.297 4.963 1.825 No H/Q in entry = 4 In of MODEL 15 1 H GLU 38 H GLU 38 -1.982 3.669 4.353 2 HA GLU 38 HA GLU 38 0.604 4.624 3.689 3 HB2 GLU 38 HB2 GLU 38 -1.028 5.005 5.795 4 HB3 GLU 38 HB3 GLU 38 0.055 3.804 6.485 5 HG2 GLU 38 HG2 GLU 38 1.337 6.053 5.076 6 HG3 GLU 38 HG3 GLU 38 0.502 6.443 6.579 No H/Q in entry = 6 In of MODEL 15 1 H CYS 39 H CYS 39 1.934 3.142 2.766 2 HA CYS 39 HA CYS 39 2.150 0.445 3.355 3 HB2 CYS 39 HB2 CYS 39 4.097 2.433 2.220 4 HB3 CYS 39 HB3 CYS 39 4.564 0.755 2.472 No H/Q in entry = 4 In of MODEL 15 1 HA PRO 40 HA PRO 40 3.888 0.925 7.509 2 HB2 PRO 40 HB2 PRO 40 3.674 -1.696 8.190 3 HB3 PRO 40 HB3 PRO 40 2.310 -0.573 8.249 4 HG2 PRO 40 HG2 PRO 40 3.030 -2.569 6.136 5 HG3 PRO 40 HG3 PRO 40 1.441 -2.200 6.831 6 HD2 PRO 40 HD2 PRO 40 2.237 -1.229 4.436 7 HD3 PRO 40 HD3 PRO 40 1.164 -0.322 5.522 No H/Q in entry = 7 In of MODEL 15 1 H SER 41 H SER 41 5.611 -0.425 8.716 2 HA SER 41 HA SER 41 7.774 -0.977 6.811 3 HB2 SER 41 HB2 SER 41 7.705 0.006 9.641 4 HB3 SER 41 HB3 SER 41 9.150 -0.811 9.044 5 HG SER 41 HG SER 41 8.139 1.680 8.427 No H/Q in entry = 5 In of MODEL 15 1 H TYR 42 H TYR 42 5.792 -2.953 7.249 2 HA TYR 42 HA TYR 42 7.307 -4.985 8.752 3 HB2 TYR 42 HB2 TYR 42 4.353 -5.017 8.104 4 HB3 TYR 42 HB3 TYR 42 5.221 -6.156 9.128 5 HD1 TYR 42 HD1 TYR 42 3.125 -3.385 9.165 6 HD2 TYR 42 HD2 TYR 42 6.563 -4.949 11.122 7 HE1 TYR 42 HE1 TYR 42 2.642 -1.979 11.124 8 HE2 TYR 42 HE2 TYR 42 6.089 -3.548 13.087 9 HH TYR 42 HH TYR 42 3.218 -2.140 13.693 No H/Q in entry = 9 In of MODEL 15 1 HA PRO 43 HA PRO 43 7.930 -6.135 4.318 2 HB2 PRO 43 HB2 PRO 43 9.847 -7.895 5.774 3 HB3 PRO 43 HB3 PRO 43 10.086 -6.944 4.303 4 HG2 PRO 43 HG2 PRO 43 11.095 -6.124 6.624 5 HG3 PRO 43 HG3 PRO 43 10.400 -4.966 5.474 6 HD2 PRO 43 HD2 PRO 43 9.261 -6.030 8.019 7 HD3 PRO 43 HD3 PRO 43 9.108 -4.413 7.300 No H/Q in entry = 7 In of MODEL 15 1 H GLY 44 H GLY 44 7.286 -7.967 3.208 2 HA3 GLY 44 HA2 GLY 44 5.518 -9.734 4.612 3 HA2 GLY 44 HA3 GLY 44 5.891 -9.780 2.896 No H/Q in entry = 3 In of MODEL 16 1 H1 ALA 1 H1 ALA 1 -9.892 8.609 0.175 2 H2 ALA 1 H3 ALA 1 -10.245 8.452 1.845 3 H3 ALA 1 H2 ALA 1 -9.834 7.065 0.922 4 HA ALA 1 HA ALA 1 -11.793 7.129 -0.268 5 HB2 ALA 1 HB1 ALA 1 -13.294 6.561 1.385 6 HB1 ALA 1 HB2 ALA 1 -12.770 7.860 2.457 7 HB3 ALA 1 HB3 ALA 1 -11.759 6.430 2.243 No H/Q in entry = 7 In of MODEL 16 1 H MET 2 H MET 2 -12.024 9.815 2.074 2 HA MET 2 HA MET 2 -14.061 11.159 0.640 3 HB2 MET 2 HB2 MET 2 -13.133 11.368 3.148 4 HB3 MET 2 HB3 MET 2 -12.276 12.723 2.425 5 HG2 MET 2 HG2 MET 2 -14.541 13.476 1.546 6 HG3 MET 2 HG3 MET 2 -15.234 12.298 2.660 7 HE2 MET 2 HE1 MET 2 -15.934 15.707 4.455 8 HE1 MET 2 HE2 MET 2 -16.634 14.284 3.683 9 HE3 MET 2 HE3 MET 2 -15.849 15.523 2.703 No H/Q in entry = 9 In of MODEL 16 1 H ASP 3 H ASP 3 -10.705 12.234 1.209 2 HA ASP 3 HA ASP 3 -10.835 13.697 -1.336 3 HB2 ASP 3 HB2 ASP 3 -8.939 15.017 -0.460 4 HB3 ASP 3 HB3 ASP 3 -10.342 15.094 0.600 No H/Q in entry = 4 In of MODEL 16 1 H CYS 4 H CYS 4 -10.355 10.849 -1.195 2 HA CYS 4 HA CYS 4 -9.005 9.270 -2.119 3 HB2 CYS 4 HB2 CYS 4 -7.889 11.763 -3.388 4 HB3 CYS 4 HB3 CYS 4 -7.226 10.171 -3.743 No H/Q in entry = 4 In of MODEL 16 1 H THR 5 H THR 5 -7.793 8.187 -0.716 2 HA THR 5 HA THR 5 -5.913 9.386 1.028 3 HB THR 5 HB THR 5 -5.231 6.962 1.444 4 HG1 THR 5 HG1 THR 5 -6.022 6.300 -0.695 5 HG21 THR 5 HG21 THR 5 -7.495 8.344 2.278 6 HG23 THR 5 HG22 THR 5 -6.783 6.909 3.016 7 HG22 THR 5 HG23 THR 5 -8.070 6.740 1.822 No H/Q in entry = 7 In of MODEL 16 1 H THR 6 H THR 6 -4.248 10.438 0.071 2 HA THR 6 HA THR 6 -2.853 9.446 -2.205 3 HB THR 6 HB THR 6 -1.272 11.295 -1.760 4 HG1 THR 6 HG1 THR 6 -2.873 11.821 0.516 5 HG23 THR 6 HG21 THR 6 -2.913 12.248 -2.983 6 HG22 THR 6 HG22 THR 6 -3.159 13.140 -1.482 7 HG21 THR 6 HG23 THR 6 -4.187 11.759 -1.865 No H/Q in entry = 7 In of MODEL 16 1 H GLY 7 H GLY 7 -1.156 8.114 -2.336 2 HA3 GLY 7 HA2 GLY 7 1.036 7.794 -0.840 3 HA2 GLY 7 HA3 GLY 7 -0.150 6.920 0.118 No H/Q in entry = 3 In of MODEL 16 1 HA PRO 8 HA PRO 8 1.661 4.297 -3.440 2 HB2 PRO 8 HB2 PRO 8 3.328 2.713 -1.996 3 HB3 PRO 8 HB3 PRO 8 3.849 4.229 -2.739 4 HG2 PRO 8 HG2 PRO 8 3.058 3.683 0.096 5 HG3 PRO 8 HG3 PRO 8 4.412 4.648 -0.522 6 HD2 PRO 8 HD2 PRO 8 2.112 5.769 0.359 7 HD3 PRO 8 HD3 PRO 8 3.077 6.478 -0.952 No H/Q in entry = 7 In of MODEL 16 1 H CYS 9 H CYS 9 0.959 3.392 -0.076 2 HA CYS 9 HA CYS 9 0.158 0.756 -0.540 3 HB2 CYS 9 HB2 CYS 9 0.410 2.345 1.670 4 HB3 CYS 9 HB3 CYS 9 -1.338 2.173 1.562 No H/Q in entry = 4 In of MODEL 16 1 H CYS 10 H CYS 10 -1.484 3.759 -1.106 2 HA CYS 10 HA CYS 10 -4.057 2.444 -1.479 3 HB2 CYS 10 HB2 CYS 10 -3.307 5.354 -1.814 4 HB3 CYS 10 HB3 CYS 10 -4.940 4.696 -1.828 No H/Q in entry = 4 In of MODEL 16 1 H ARG 11 H ARG 11 -5.309 3.039 -3.479 2 HA ARG 11 HA ARG 11 -3.611 2.558 -5.805 3 HB2 ARG 11 HB2 ARG 11 -5.756 1.218 -5.159 4 HB3 ARG 11 HB3 ARG 11 -6.610 2.578 -5.875 5 HG2 ARG 11 HG2 ARG 11 -4.434 1.401 -7.485 6 HG3 ARG 11 HG3 ARG 11 -5.876 0.410 -7.253 7 HD2 ARG 11 HD2 ARG 11 -7.002 2.791 -7.854 8 HD3 ARG 11 HD3 ARG 11 -5.508 2.902 -8.783 9 HE ARG 11 HE ARG 11 -6.317 1.307 -10.211 10 HH11 ARG 11 HH11 ARG 11 -8.247 1.300 -7.304 11 HH12 ARG 11 HH12 ARG 11 -9.431 0.211 -7.943 12 HH21 ARG 11 HH21 ARG 11 -7.873 -0.126 -11.054 13 HH22 ARG 11 HH22 ARG 11 -9.219 -0.599 -10.072 No H/Q in entry = 13 In of MODEL 16 1 H GLN 12 H GLN 12 -3.357 5.107 -4.855 2 HA GLN 12 HA GLN 12 -3.210 7.219 -5.701 3 HB2 GLN 12 HB2 GLN 12 -5.075 6.459 -7.937 4 HB3 GLN 12 HB3 GLN 12 -3.856 7.725 -7.915 5 HG2 GLN 12 HG2 GLN 12 -2.194 5.752 -7.613 6 HG3 GLN 12 HG3 GLN 12 -3.521 4.780 -8.248 7 HE21 GLN 12 HE21 GLN 12 -0.809 6.395 -9.081 8 HE22 GLN 12 HE22 GLN 12 -1.154 6.726 -10.741 No H/Q in entry = 8 In of MODEL 16 1 H CYS 13 H CYS 13 -5.831 5.813 -4.403 2 HA CYS 13 HA CYS 13 -7.007 8.211 -3.568 3 HB2 CYS 13 HB2 CYS 13 -7.809 8.357 -5.885 4 HB3 CYS 13 HB3 CYS 13 -8.571 6.779 -5.724 No H/Q in entry = 4 In of MODEL 16 1 H LYS 14 H LYS 14 -7.523 4.777 -4.233 2 HA LYS 14 HA LYS 14 -8.920 4.585 -1.644 3 HB2 LYS 14 HB2 LYS 14 -10.126 4.083 -3.985 4 HB3 LYS 14 HB3 LYS 14 -9.407 2.504 -3.705 5 HG2 LYS 14 HG2 LYS 14 -10.557 2.295 -1.604 6 HG3 LYS 14 HG3 LYS 14 -11.179 3.941 -1.741 7 HD2 LYS 14 HD2 LYS 14 -11.763 1.825 -3.796 8 HD3 LYS 14 HD3 LYS 14 -12.768 2.050 -2.363 9 HE2 LYS 14 HE2 LYS 14 -13.512 4.128 -3.050 10 HE3 LYS 14 HE3 LYS 14 -12.123 4.390 -4.104 11 HZ3 LYS 14 HZ1 LYS 14 -13.065 3.233 -5.789 12 HZ2 LYS 14 HZ2 LYS 14 -14.492 3.739 -5.035 13 HZ1 LYS 14 HZ3 LYS 14 -13.905 2.176 -4.768 No H/Q in entry = 13 In of MODEL 16 1 H LEU 15 H LEU 15 -8.240 3.063 -0.228 2 HA LEU 15 HA LEU 15 -5.683 2.079 -0.255 3 HB2 LEU 15 HB2 LEU 15 -8.051 0.750 1.063 4 HB3 LEU 15 HB3 LEU 15 -6.367 0.538 1.504 5 HG LEU 15 HG LEU 15 -7.469 3.300 1.584 6 HD12 LEU 15 HD11 LEU 15 -8.146 2.741 4.006 7 HD11 LEU 15 HD12 LEU 15 -8.258 1.078 3.429 8 HD13 LEU 15 HD13 LEU 15 -9.260 2.334 2.701 9 HD21 LEU 15 HD21 LEU 15 -5.439 1.684 3.092 10 HD23 LEU 15 HD22 LEU 15 -6.027 3.233 3.695 11 HD22 LEU 15 HD23 LEU 15 -5.202 3.149 2.139 No H/Q in entry = 11 In of MODEL 16 1 H LYS 16 H LYS 16 -4.646 0.577 -1.387 2 HA LYS 16 HA LYS 16 -5.847 -0.945 -3.399 3 HB2 LYS 16 HB2 LYS 16 -3.176 -1.023 -2.044 4 HB3 LYS 16 HB3 LYS 16 -3.615 -2.302 -3.167 5 HG2 LYS 16 HG2 LYS 16 -3.701 -0.850 -4.982 6 HG3 LYS 16 HG3 LYS 16 -3.834 0.578 -3.953 7 HD2 LYS 16 HD2 LYS 16 -1.571 0.530 -3.389 8 HD3 LYS 16 HD3 LYS 16 -1.393 -1.160 -3.865 9 HE2 LYS 16 HE2 LYS 16 -2.096 0.948 -5.877 10 HE3 LYS 16 HE3 LYS 16 -0.421 0.674 -5.400 11 HZ2 LYS 16 HZ1 LYS 16 -1.393 -0.582 -7.419 12 HZ1 LYS 16 HZ2 LYS 16 -2.086 -1.596 -6.256 13 HZ3 LYS 16 HZ3 LYS 16 -0.406 -1.417 -6.326 No H/Q in entry = 13 In of MODEL 16 1 HA PRO 17 HA PRO 17 -7.602 -4.579 -1.656 2 HB2 PRO 17 HB2 PRO 17 -5.693 -6.165 -3.311 3 HB3 PRO 17 HB3 PRO 17 -7.451 -6.293 -3.189 4 HG2 PRO 17 HG2 PRO 17 -6.319 -5.148 -5.308 5 HG3 PRO 17 HG3 PRO 17 -7.814 -4.496 -4.610 6 HD2 PRO 17 HD2 PRO 17 -5.020 -3.471 -4.411 7 HD3 PRO 17 HD3 PRO 17 -6.551 -2.575 -4.487 No H/Q in entry = 7 In of MODEL 16 1 H ALA 18 H ALA 18 -7.202 -5.280 0.340 2 HA ALA 18 HA ALA 18 -4.833 -5.229 1.704 3 HB1 ALA 18 HB1 ALA 18 -6.974 -5.538 2.804 4 HB2 ALA 18 HB2 ALA 18 -5.845 -6.801 3.297 5 HB3 ALA 18 HB3 ALA 18 -7.112 -7.159 2.123 No H/Q in entry = 5 In of MODEL 16 1 H GLY 19 H GLY 19 -2.961 -6.146 1.186 2 HA3 GLY 19 HA2 GLY 19 -1.717 -8.259 1.330 3 HA2 GLY 19 HA3 GLY 19 -2.990 -8.982 0.358 No H/Q in entry = 3 In of MODEL 16 1 H THR 20 H THR 20 -2.056 -5.805 -0.532 2 HA THR 20 HA THR 20 -0.517 -6.901 -2.791 3 HB THR 20 HB THR 20 -2.195 -4.386 -2.688 4 HG1 THR 20 HG1 THR 20 -2.627 -6.926 -3.856 5 HG23 THR 20 HG21 THR 20 -1.671 -3.916 -4.854 6 HG22 THR 20 HG22 THR 20 -1.217 -5.579 -5.225 7 HG21 THR 20 HG23 THR 20 -0.128 -4.556 -4.288 No H/Q in entry = 7 In of MODEL 16 1 H THR 21 H THR 21 1.582 -6.512 -2.601 2 HA THR 21 HA THR 21 2.784 -4.786 -0.791 3 HB THR 21 HB THR 21 4.133 -6.493 -1.692 4 HG1 THR 21 HG1 THR 21 5.032 -4.171 -3.040 5 HG22 THR 21 HG21 THR 21 4.506 -5.725 -4.414 6 HG21 THR 21 HG22 THR 21 2.793 -6.012 -4.107 7 HG23 THR 21 HG23 THR 21 3.976 -7.270 -3.750 No H/Q in entry = 7 In of MODEL 16 1 H CYS 22 H CYS 22 3.157 -2.666 -0.733 2 HA CYS 22 HA CYS 22 2.118 -0.976 -2.804 3 HB2 CYS 22 HB2 CYS 22 2.914 0.875 -1.332 4 HB3 CYS 22 HB3 CYS 22 1.865 -0.275 -0.509 No H/Q in entry = 4 In of MODEL 16 1 H TRP 23 H TRP 23 5.296 -2.007 -1.732 2 HA TRP 23 HA TRP 23 6.444 -0.699 -4.102 3 HB2 TRP 23 HB2 TRP 23 7.013 0.592 -2.058 4 HB3 TRP 23 HB3 TRP 23 7.772 -0.848 -1.387 5 HD1 TRP 23 HD1 TRP 23 8.150 1.132 -4.720 6 HE1 TRP 23 HE1 TRP 23 10.666 1.352 -5.216 7 HE3 TRP 23 HE3 TRP 23 10.000 -1.392 -0.677 8 HZ2 TRP 23 HZ2 TRP 23 13.111 0.560 -4.048 9 HZ3 TRP 23 HZ3 TRP 23 12.438 -1.616 -0.441 10 HH2 TRP 23 HH2 TRP 23 13.961 -0.660 -2.093 No H/Q in entry = 10 In of MODEL 16 1 H ARG 24 H ARG 24 6.924 -2.355 -5.400 2 HA ARG 24 HA ARG 24 8.120 -4.771 -4.232 3 HB2 ARG 24 HB2 ARG 24 7.505 -5.894 -6.312 4 HB3 ARG 24 HB3 ARG 24 6.102 -5.126 -5.582 5 HG2 ARG 24 HG2 ARG 24 6.355 -3.241 -7.151 6 HG3 ARG 24 HG3 ARG 24 7.701 -4.089 -7.913 7 HD2 ARG 24 HD2 ARG 24 5.960 -6.034 -8.119 8 HD3 ARG 24 HD3 ARG 24 4.786 -4.731 -7.944 9 HE ARG 24 HE ARG 24 6.409 -5.298 -10.235 10 HH11 ARG 24 HH11 ARG 24 4.734 -2.773 -8.503 11 HH12 ARG 24 HH12 ARG 24 4.545 -1.768 -9.901 12 HH21 ARG 24 HH21 ARG 24 6.161 -3.977 -12.074 13 HH22 ARG 24 HH22 ARG 24 5.355 -2.451 -11.928 No H/Q in entry = 13 In of MODEL 16 1 H THR 25 H THR 25 9.966 -5.726 -5.217 2 HA THR 25 HA THR 25 11.428 -4.277 -7.231 3 HB THR 25 HB THR 25 13.468 -4.074 -5.725 4 HG1 THR 25 HG1 THR 25 13.209 -4.247 -3.595 5 HG21 THR 25 HG21 THR 25 11.935 -2.154 -6.371 6 HG23 THR 25 HG22 THR 25 12.941 -1.942 -4.938 7 HG22 THR 25 HG23 THR 25 11.230 -2.332 -4.765 No H/Q in entry = 7 In of MODEL 16 1 H SER 26 H SER 26 12.599 -6.341 -4.609 2 HA SER 26 HA SER 26 12.512 -8.778 -5.989 3 HB2 SER 26 HB2 SER 26 14.670 -9.061 -6.875 4 HB3 SER 26 HB3 SER 26 14.233 -7.423 -7.363 5 HG SER 26 HG SER 26 15.655 -6.610 -5.984 No H/Q in entry = 5 In of MODEL 16 1 H VAL 27 H VAL 27 14.302 -6.790 -3.699 2 HA VAL 27 HA VAL 27 14.312 -9.072 -1.839 3 HB VAL 27 HB VAL 27 16.470 -8.163 -0.914 4 HG12 VAL 27 HG11 VAL 27 17.041 -8.915 -3.722 5 HG11 VAL 27 HG12 VAL 27 16.069 -10.034 -2.766 6 HG13 VAL 27 HG13 VAL 27 17.681 -9.575 -2.218 7 HG21 VAL 27 HG21 VAL 27 16.032 -5.954 -2.294 8 HG23 VAL 27 HG22 VAL 27 16.955 -6.819 -3.523 9 HG22 VAL 27 HG23 VAL 27 17.668 -6.508 -1.940 No H/Q in entry = 9 In of MODEL 16 1 H SER 28 H SER 28 12.440 -6.850 -2.113 2 HA SER 28 HA SER 28 12.214 -6.135 0.613 3 HB2 SER 28 HB2 SER 28 14.076 -4.581 -0.263 4 HB3 SER 28 HB3 SER 28 12.789 -3.756 -1.143 5 HG SER 28 HG SER 28 11.757 -3.387 0.855 No H/Q in entry = 5 In of MODEL 16 1 H SER 29 H SER 29 10.103 -6.019 0.961 2 HA SER 29 HA SER 29 8.355 -4.494 -0.723 3 HB2 SER 29 HB2 SER 29 8.450 -7.462 -0.940 4 HB3 SER 29 HB3 SER 29 6.861 -6.699 -0.944 5 HG SER 29 HG SER 29 7.236 -5.952 -2.875 No H/Q in entry = 5 In of MODEL 16 1 H HIS 30 H HIS 30 6.115 -4.490 0.098 2 HA HIS 30 HA HIS 30 5.722 -5.563 2.769 3 HB2 HIS 30 HB2 HIS 30 5.438 -2.594 2.288 4 HB3 HIS 30 HB3 HIS 30 5.264 -3.450 3.816 5 HD1 HIS 30 HD1 HIS 30 7.330 -3.723 5.206 6 HD2 HIS 30 HD2 HIS 30 8.174 -2.506 1.323 7 HE1 HIS 30 HE1 HIS 30 9.789 -3.195 5.186 8 HE2 HIS 30 HE2 HIS 30 10.294 -2.545 2.805 No H/Q in entry = 8 In of MODEL 16 1 H TYR 31 H TYR 31 3.867 -6.615 2.451 2 HA TYR 31 HA TYR 31 1.919 -5.987 0.545 3 HB2 TYR 31 HB2 TYR 31 1.925 -7.692 3.016 4 HB3 TYR 31 HB3 TYR 31 0.433 -7.446 2.114 5 HD1 TYR 31 HD1 TYR 31 2.790 -9.785 2.600 6 HD2 TYR 31 HD2 TYR 31 1.116 -7.587 -0.635 7 HE1 TYR 31 HE1 TYR 31 3.437 -11.583 1.052 8 HE2 TYR 31 HE2 TYR 31 1.758 -9.379 -2.192 9 HH TYR 31 HH TYR 31 2.798 -12.446 -1.138 No H/Q in entry = 9 In of MODEL 16 1 H CYS 32 H CYS 32 0.147 -4.717 0.544 2 HA CYS 32 HA CYS 32 -0.114 -2.771 2.662 3 HB2 CYS 32 HB2 CYS 32 -0.326 -2.300 0.155 4 HB3 CYS 32 HB3 CYS 32 -1.917 -3.046 0.261 No H/Q in entry = 4 In of MODEL 16 1 H THR 33 H THR 33 -1.812 -2.529 4.062 2 HA THR 33 HA THR 33 -3.413 -4.899 4.527 3 HB THR 33 HB THR 33 -4.125 -3.706 6.585 4 HG1 THR 33 HG1 THR 33 -3.053 -1.728 7.049 5 HG22 THR 33 HG21 THR 33 -1.210 -3.289 6.634 6 HG21 THR 33 HG22 THR 33 -1.768 -4.908 6.212 7 HG23 THR 33 HG23 THR 33 -2.255 -4.178 7.742 No H/Q in entry = 7 In of MODEL 16 1 H GLY 34 H GLY 34 -3.792 -2.340 2.530 2 HA3 GLY 34 HA2 GLY 34 -5.586 -1.314 1.533 3 HA2 GLY 34 HA3 GLY 34 -6.439 -2.807 1.893 No H/Q in entry = 3 In of MODEL 16 1 H ARG 35 H ARG 35 -5.181 -0.907 4.509 2 HA ARG 35 HA ARG 35 -7.913 0.029 5.096 3 HB2 ARG 35 HB2 ARG 35 -7.413 -0.246 7.483 4 HB3 ARG 35 HB3 ARG 35 -7.288 -1.769 6.614 5 HG2 ARG 35 HG2 ARG 35 -5.141 -2.022 7.147 6 HG3 ARG 35 HG3 ARG 35 -4.756 -0.344 6.760 7 HD2 ARG 35 HD2 ARG 35 -5.311 0.403 8.899 8 HD3 ARG 35 HD3 ARG 35 -6.248 -1.045 9.262 9 HE ARG 35 HE ARG 35 -4.319 -2.100 9.916 10 HH11 ARG 35 HH11 ARG 35 -3.497 0.831 8.209 11 HH12 ARG 35 HH12 ARG 35 -1.818 0.749 8.622 12 HH21 ARG 35 HH21 ARG 35 -2.111 -2.209 10.460 13 HH22 ARG 35 HH22 ARG 35 -1.030 -0.977 9.899 No H/Q in entry = 13 In of MODEL 16 1 H SER 36 H SER 36 -4.489 0.759 5.137 2 HA SER 36 HA SER 36 -5.152 3.592 5.437 3 HB2 SER 36 HB2 SER 36 -4.465 2.675 7.676 4 HB3 SER 36 HB3 SER 36 -2.889 2.304 6.977 5 HG SER 36 HG SER 36 -3.866 4.671 7.865 No H/Q in entry = 5 In of MODEL 16 1 H CYS 37 H CYS 37 -3.657 5.019 4.485 2 HA CYS 37 HA CYS 37 -2.305 3.964 2.211 3 HB2 CYS 37 HB2 CYS 37 -3.217 6.495 3.069 4 HB3 CYS 37 HB3 CYS 37 -1.485 6.658 2.806 No H/Q in entry = 4 In of MODEL 16 1 H GLU 38 H GLU 38 -1.369 4.659 5.455 2 HA GLU 38 HA GLU 38 1.425 4.977 4.981 3 HB2 GLU 38 HB2 GLU 38 1.594 4.516 7.462 4 HB3 GLU 38 HB3 GLU 38 0.576 5.876 7.007 5 HG2 GLU 38 HG2 GLU 38 -1.275 4.928 7.827 6 HG3 GLU 38 HG3 GLU 38 -0.844 3.328 7.226 No H/Q in entry = 6 In of MODEL 16 1 H CYS 39 H CYS 39 1.984 3.232 3.624 2 HA CYS 39 HA CYS 39 1.500 0.534 4.123 3 HB2 CYS 39 HB2 CYS 39 2.575 1.777 2.067 4 HB3 CYS 39 HB3 CYS 39 4.085 1.389 2.883 No H/Q in entry = 4 In of MODEL 16 1 HA PRO 40 HA PRO 40 3.844 0.178 7.981 2 HB2 PRO 40 HB2 PRO 40 3.308 -2.689 7.365 3 HB3 PRO 40 HB3 PRO 40 3.074 -1.799 8.874 4 HG2 PRO 40 HG2 PRO 40 0.994 -2.433 7.342 5 HG3 PRO 40 HG3 PRO 40 1.071 -0.865 8.167 6 HD2 PRO 40 HD2 PRO 40 1.531 -1.522 5.292 7 HD3 PRO 40 HD3 PRO 40 0.780 -0.086 6.017 No H/Q in entry = 7 In of MODEL 16 1 H SER 41 H SER 41 5.735 -1.193 8.655 2 HA SER 41 HA SER 41 7.510 -1.607 6.346 3 HB2 SER 41 HB2 SER 41 8.170 0.148 8.007 4 HB3 SER 41 HB3 SER 41 8.303 -1.120 9.225 5 HG SER 41 HG SER 41 9.749 -1.063 6.784 No H/Q in entry = 5 In of MODEL 16 1 H TYR 42 H TYR 42 5.642 -3.602 7.235 2 HA TYR 42 HA TYR 42 7.418 -5.622 8.420 3 HB2 TYR 42 HB2 TYR 42 4.404 -5.566 8.166 4 HB3 TYR 42 HB3 TYR 42 5.326 -6.905 8.844 5 HD1 TYR 42 HD1 TYR 42 6.924 -6.265 10.831 6 HD2 TYR 42 HD2 TYR 42 3.585 -3.938 9.592 7 HE1 TYR 42 HE1 TYR 42 6.854 -5.198 13.046 8 HE2 TYR 42 HE2 TYR 42 3.506 -2.864 11.802 9 HH TYR 42 HH TYR 42 6.026 -3.165 14.085 No H/Q in entry = 9 In of MODEL 16 1 HA PRO 43 HA PRO 43 7.327 -6.857 3.989 2 HB2 PRO 43 HB2 PRO 43 9.802 -7.968 4.001 3 HB3 PRO 43 HB3 PRO 43 9.529 -6.237 3.769 4 HG2 PRO 43 HG2 PRO 43 10.324 -7.713 6.250 5 HG3 PRO 43 HG3 PRO 43 10.951 -6.182 5.609 6 HD2 PRO 43 HD2 PRO 43 9.142 -6.287 7.620 7 HD3 PRO 43 HD3 PRO 43 9.178 -4.964 6.437 No H/Q in entry = 7 In of MODEL 16 1 H GLY 44 H GLY 44 7.934 -9.087 3.036 2 HA3 GLY 44 HA2 GLY 44 7.842 -11.315 4.864 3 HA2 GLY 44 HA3 GLY 44 6.333 -11.056 4.002 No H/Q in entry = 3 In of MODEL 17 1 H1 ALA 1 H2 ALA 1 -18.300 12.268 3.780 2 H2 ALA 1 H1 ALA 1 -18.387 11.475 5.300 3 H3 ALA 1 H3 ALA 1 -17.906 13.118 5.219 4 HA ALA 1 HA ALA 1 -15.983 11.927 5.546 5 HB1 ALA 1 HB1 ALA 1 -15.471 10.094 3.740 6 HB2 ALA 1 HB2 ALA 1 -17.229 10.029 3.617 7 HB3 ALA 1 HB3 ALA 1 -16.440 9.713 5.163 No H/Q in entry = 7 In of MODEL 17 1 H MET 2 H MET 2 -14.365 13.150 4.855 2 HA MET 2 HA MET 2 -14.230 13.851 2.003 3 HB2 MET 2 HB2 MET 2 -15.070 15.665 3.782 4 HB3 MET 2 HB3 MET 2 -13.337 15.882 3.983 5 HG2 MET 2 HG2 MET 2 -13.054 16.733 1.889 6 HG3 MET 2 HG3 MET 2 -14.432 15.856 1.226 7 HE3 MET 2 HE1 MET 2 -16.124 19.031 0.416 8 HE2 MET 2 HE2 MET 2 -16.662 17.356 0.535 9 HE1 MET 2 HE3 MET 2 -15.071 17.726 -0.131 No H/Q in entry = 9 In of MODEL 17 1 H ASP 3 H ASP 3 -12.660 12.121 1.935 2 HA ASP 3 HA ASP 3 -9.995 13.081 2.235 3 HB2 ASP 3 HB2 ASP 3 -10.799 12.175 4.577 4 HB3 ASP 3 HB3 ASP 3 -10.467 10.606 3.849 No H/Q in entry = 4 In of MODEL 17 1 H CYS 4 H CYS 4 -8.762 12.175 0.710 2 HA CYS 4 HA CYS 4 -9.785 9.756 -0.613 3 HB2 CYS 4 HB2 CYS 4 -8.353 12.180 -1.589 4 HB3 CYS 4 HB3 CYS 4 -8.038 10.656 -2.412 No H/Q in entry = 4 In of MODEL 17 1 H THR 5 H THR 5 -7.000 11.196 0.920 2 HA THR 5 HA THR 5 -5.001 10.359 1.603 3 HB THR 5 HB THR 5 -4.966 8.172 2.478 4 HG1 THR 5 HG1 THR 5 -6.423 6.563 1.740 5 HG23 THR 5 HG21 THR 5 -6.888 7.961 3.748 6 HG22 THR 5 HG22 THR 5 -7.923 8.601 2.472 7 HG21 THR 5 HG23 THR 5 -6.846 9.680 3.359 No H/Q in entry = 7 In of MODEL 17 1 H THR 6 H THR 6 -3.400 10.625 0.195 2 HA THR 6 HA THR 6 -3.346 9.009 -2.248 3 HB THR 6 HB THR 6 -1.417 10.620 -2.814 4 HG1 THR 6 HG1 THR 6 -1.291 11.358 -0.567 5 HG21 THR 6 HG21 THR 6 -4.291 11.347 -2.649 6 HG23 THR 6 HG22 THR 6 -3.255 11.125 -4.060 7 HG22 THR 6 HG23 THR 6 -3.121 12.591 -3.089 No H/Q in entry = 7 In of MODEL 17 1 H GLY 7 H GLY 7 -1.454 7.882 -2.890 2 HA3 GLY 7 HA2 GLY 7 0.974 7.621 -1.788 3 HA2 GLY 7 HA3 GLY 7 -0.020 6.741 -0.636 No H/Q in entry = 3 In of MODEL 17 1 HA PRO 8 HA PRO 8 1.309 3.901 -4.135 2 HB2 PRO 8 HB2 PRO 8 2.548 2.045 -2.598 3 HB3 PRO 8 HB3 PRO 8 3.381 3.468 -3.236 4 HG2 PRO 8 HG2 PRO 8 2.238 3.007 -0.507 5 HG3 PRO 8 HG3 PRO 8 3.787 3.742 -0.962 6 HD2 PRO 8 HD2 PRO 8 1.620 5.213 -0.264 7 HD3 PRO 8 HD3 PRO 8 2.823 5.780 -1.439 No H/Q in entry = 7 In of MODEL 17 1 H CYS 9 H CYS 9 -0.135 3.400 -0.976 2 HA CYS 9 HA CYS 9 -1.455 0.957 -1.882 3 HB2 CYS 9 HB2 CYS 9 -0.885 2.200 0.746 4 HB3 CYS 9 HB3 CYS 9 -2.394 1.303 0.626 No H/Q in entry = 4 In of MODEL 17 1 H CYS 10 H CYS 10 -2.286 3.127 -3.305 2 HA CYS 10 HA CYS 10 -5.067 3.039 -3.025 3 HB2 CYS 10 HB2 CYS 10 -5.285 5.593 -2.498 4 HB3 CYS 10 HB3 CYS 10 -5.116 4.440 -1.180 No H/Q in entry = 4 In of MODEL 17 1 H ARG 11 H ARG 11 -5.716 3.229 -5.052 2 HA ARG 11 HA ARG 11 -4.141 4.091 -7.161 3 HB2 ARG 11 HB2 ARG 11 -6.504 4.391 -8.313 4 HB3 ARG 11 HB3 ARG 11 -5.865 2.800 -7.926 5 HG2 ARG 11 HG2 ARG 11 -7.449 4.048 -5.792 6 HG3 ARG 11 HG3 ARG 11 -8.340 3.669 -7.267 7 HD2 ARG 11 HD2 ARG 11 -6.877 1.400 -6.914 8 HD3 ARG 11 HD3 ARG 11 -7.181 1.885 -5.246 9 HE ARG 11 HE ARG 11 -9.337 1.212 -5.519 10 HH11 ARG 11 HH11 ARG 11 -8.007 1.888 -8.674 11 HH12 ARG 11 HH12 ARG 11 -9.421 1.359 -9.521 12 HH21 ARG 11 HH21 ARG 11 -11.198 0.516 -6.631 13 HH22 ARG 11 HH22 ARG 11 -11.233 0.581 -8.362 No H/Q in entry = 13 In of MODEL 17 1 H GLN 12 H GLN 12 -7.181 5.830 -6.858 2 HA GLN 12 HA GLN 12 -5.653 8.347 -6.879 3 HB2 GLN 12 HB2 GLN 12 -8.142 7.565 -8.380 4 HB3 GLN 12 HB3 GLN 12 -7.698 9.248 -8.136 5 HG2 GLN 12 HG2 GLN 12 -5.796 7.286 -9.363 6 HG3 GLN 12 HG3 GLN 12 -7.013 8.127 -10.323 7 HE21 GLN 12 HE21 GLN 12 -4.797 8.732 -11.287 8 HE22 GLN 12 HE22 GLN 12 -4.125 10.218 -10.718 No H/Q in entry = 8 In of MODEL 17 1 H CYS 13 H CYS 13 -8.172 6.519 -5.407 2 HA CYS 13 HA CYS 13 -8.381 8.232 -3.196 3 HB2 CYS 13 HB2 CYS 13 -9.585 9.646 -4.877 4 HB3 CYS 13 HB3 CYS 13 -10.781 8.364 -5.031 No H/Q in entry = 4 In of MODEL 17 1 H LYS 14 H LYS 14 -8.078 5.450 -3.726 2 HA LYS 14 HA LYS 14 -10.171 4.445 -1.999 3 HB2 LYS 14 HB2 LYS 14 -10.882 4.228 -4.495 4 HB3 LYS 14 HB3 LYS 14 -9.706 2.922 -4.543 5 HG2 LYS 14 HG2 LYS 14 -11.642 2.839 -2.322 6 HG3 LYS 14 HG3 LYS 14 -12.292 2.572 -3.941 7 HD2 LYS 14 HD2 LYS 14 -11.029 0.658 -4.272 8 HD3 LYS 14 HD3 LYS 14 -9.834 1.116 -3.057 9 HE2 LYS 14 HE2 LYS 14 -11.109 0.356 -1.317 10 HE3 LYS 14 HE3 LYS 14 -12.629 0.646 -2.163 11 HZ3 LYS 14 HZ1 LYS 14 -12.227 -1.707 -1.945 12 HZ2 LYS 14 HZ2 LYS 14 -10.720 -1.565 -2.700 13 HZ1 LYS 14 HZ3 LYS 14 -12.135 -1.273 -3.578 No H/Q in entry = 13 In of MODEL 17 1 H LEU 15 H LEU 15 -9.460 2.833 -0.703 2 HA LEU 15 HA LEU 15 -6.749 2.344 -0.385 3 HB2 LEU 15 HB2 LEU 15 -9.090 0.630 0.450 4 HB3 LEU 15 HB3 LEU 15 -7.448 0.417 1.026 5 HG LEU 15 HG LEU 15 -9.001 2.967 1.428 6 HD12 LEU 15 HD11 LEU 15 -9.052 1.967 3.854 7 HD11 LEU 15 HD12 LEU 15 -8.982 0.432 2.988 8 HD13 LEU 15 HD13 LEU 15 -10.303 1.559 2.679 9 HD23 LEU 15 HD21 LEU 15 -7.298 3.114 3.338 10 HD22 LEU 15 HD22 LEU 15 -6.726 3.416 1.697 11 HD21 LEU 15 HD23 LEU 15 -6.415 1.860 2.467 No H/Q in entry = 11 In of MODEL 17 1 H LYS 16 H LYS 16 -5.341 1.224 -1.550 2 HA LYS 16 HA LYS 16 -5.875 -0.151 -3.865 3 HB2 LYS 16 HB2 LYS 16 -3.594 0.166 -2.091 4 HB3 LYS 16 HB3 LYS 16 -3.604 -1.417 -2.857 5 HG2 LYS 16 HG2 LYS 16 -4.024 -0.069 -5.037 6 HG3 LYS 16 HG3 LYS 16 -3.390 1.286 -4.102 7 HD2 LYS 16 HD2 LYS 16 -1.365 -0.039 -3.614 8 HD3 LYS 16 HD3 LYS 16 -1.997 -1.339 -4.625 9 HE2 LYS 16 HE2 LYS 16 -1.987 0.142 -6.559 10 HE3 LYS 16 HE3 LYS 16 -1.404 1.469 -5.554 11 HZ3 LYS 16 HZ1 LYS 16 0.640 0.331 -5.194 12 HZ2 LYS 16 HZ2 LYS 16 0.349 0.327 -6.860 13 HZ1 LYS 16 HZ3 LYS 16 0.075 -1.073 -5.951 No H/Q in entry = 13 In of MODEL 17 1 HA PRO 17 HA PRO 17 -7.372 -4.183 -2.934 2 HB2 PRO 17 HB2 PRO 17 -5.795 -5.848 -4.411 3 HB3 PRO 17 HB3 PRO 17 -7.058 -4.830 -5.110 4 HG2 PRO 17 HG2 PRO 17 -4.105 -4.360 -4.973 5 HG3 PRO 17 HG3 PRO 17 -5.222 -4.081 -6.322 6 HD2 PRO 17 HD2 PRO 17 -4.358 -2.077 -4.739 7 HD3 PRO 17 HD3 PRO 17 -5.989 -2.088 -5.441 No H/Q in entry = 7 In of MODEL 17 1 H ALA 18 H ALA 18 -7.120 -5.035 -0.971 2 HA ALA 18 HA ALA 18 -4.680 -5.270 0.401 3 HB1 ALA 18 HB1 ALA 18 -7.218 -5.340 1.192 4 HB3 ALA 18 HB2 ALA 18 -5.911 -6.028 2.157 5 HB2 ALA 18 HB3 ALA 18 -6.910 -7.076 1.149 No H/Q in entry = 5 In of MODEL 17 1 H GLY 19 H GLY 19 -3.080 -6.682 0.175 2 HA3 GLY 19 HA2 GLY 19 -2.362 -9.002 0.208 3 HA2 GLY 19 HA3 GLY 19 -3.719 -9.377 -0.844 No H/Q in entry = 3 In of MODEL 17 1 H THR 20 H THR 20 -1.722 -6.559 -1.337 2 HA THR 20 HA THR 20 -0.524 -7.870 -3.690 3 HB THR 20 HB THR 20 -2.294 -6.190 -4.248 4 HG1 THR 20 HG1 THR 20 -0.956 -6.339 -5.892 5 HG23 THR 20 HG21 THR 20 -2.072 -4.527 -2.580 6 HG22 THR 20 HG22 THR 20 -1.611 -3.789 -4.114 7 HG21 THR 20 HG23 THR 20 -0.368 -4.278 -2.962 No H/Q in entry = 7 In of MODEL 17 1 H THR 21 H THR 21 1.394 -6.451 -4.508 2 HA THR 21 HA THR 21 3.186 -6.155 -2.224 3 HB THR 21 HB THR 21 4.504 -5.734 -4.737 4 HG1 THR 21 HG1 THR 21 3.225 -6.927 -5.920 5 HG23 THR 21 HG21 THR 21 5.880 -6.654 -3.176 6 HG22 THR 21 HG22 THR 21 5.412 -8.100 -4.070 7 HG21 THR 21 HG23 THR 21 4.629 -7.719 -2.536 No H/Q in entry = 7 In of MODEL 17 1 H CYS 22 H CYS 22 4.283 -4.294 -1.725 2 HA CYS 22 HA CYS 22 3.193 -1.845 -2.894 3 HB2 CYS 22 HB2 CYS 22 3.116 -2.047 -0.455 4 HB3 CYS 22 HB3 CYS 22 4.861 -2.270 -0.405 No H/Q in entry = 4 In of MODEL 17 1 H TRP 23 H TRP 23 6.408 -2.679 -1.603 2 HA TRP 23 HA TRP 23 7.591 -1.521 -4.038 3 HB2 TRP 23 HB2 TRP 23 7.802 0.048 -2.143 4 HB3 TRP 23 HB3 TRP 23 8.626 -1.199 -1.213 5 HD1 TRP 23 HD1 TRP 23 9.261 0.002 -4.855 6 HE1 TRP 23 HE1 TRP 23 11.750 0.626 -5.054 7 HE3 TRP 23 HE3 TRP 23 10.693 -0.818 -0.016 8 HZ2 TRP 23 HZ2 TRP 23 14.020 0.754 -3.381 9 HZ3 TRP 23 HZ3 TRP 23 13.042 -0.421 0.603 10 HH2 TRP 23 HH2 TRP 23 14.670 0.348 -1.047 No H/Q in entry = 10 In of MODEL 17 1 H ARG 24 H ARG 24 7.937 -3.554 -4.945 2 HA ARG 24 HA ARG 24 9.351 -5.603 -3.504 3 HB2 ARG 24 HB2 ARG 24 8.266 -5.302 -6.273 4 HB3 ARG 24 HB3 ARG 24 9.464 -6.552 -5.963 5 HG2 ARG 24 HG2 ARG 24 7.772 -7.025 -3.931 6 HG3 ARG 24 HG3 ARG 24 6.647 -6.373 -5.124 7 HD2 ARG 24 HD2 ARG 24 6.843 -8.164 -6.478 8 HD3 ARG 24 HD3 ARG 24 8.567 -8.347 -6.157 9 HE ARG 24 HE ARG 24 7.139 -9.085 -3.860 10 HH11 ARG 24 HH11 ARG 24 7.700 -10.196 -7.121 11 HH12 ARG 24 HH12 ARG 24 7.465 -11.865 -6.725 12 HH21 ARG 24 HH21 ARG 24 6.830 -11.280 -3.338 13 HH22 ARG 24 HH22 ARG 24 6.971 -12.481 -4.579 No H/Q in entry = 13 In of MODEL 17 1 H THR 25 H THR 25 11.466 -5.615 -3.185 2 HA THR 25 HA THR 25 13.193 -4.208 -5.108 3 HB THR 25 HB THR 25 14.817 -4.434 -3.010 4 HG1 THR 25 HG1 THR 25 12.254 -4.269 -1.815 5 HG23 THR 25 HG21 THR 25 14.243 -2.296 -3.954 6 HG22 THR 25 HG22 THR 25 14.078 -2.238 -2.199 7 HG21 THR 25 HG23 THR 25 12.643 -2.366 -3.215 No H/Q in entry = 7 In of MODEL 17 1 H SER 26 H SER 26 13.877 -6.647 -2.638 2 HA SER 26 HA SER 26 14.286 -8.815 -4.360 3 HB2 SER 26 HB2 SER 26 16.629 -7.010 -3.957 4 HB3 SER 26 HB3 SER 26 16.913 -8.750 -3.990 5 HG SER 26 HG SER 26 16.879 -7.375 -6.059 No H/Q in entry = 5 In of MODEL 17 1 H VAL 27 H VAL 27 15.357 -7.182 -1.431 2 HA VAL 27 HA VAL 27 15.404 -9.785 -0.053 3 HB VAL 27 HB VAL 27 17.558 -8.597 -0.005 4 HG11 VAL 27 HG11 VAL 27 16.614 -6.306 -0.116 5 HG13 VAL 27 HG12 VAL 27 17.832 -6.503 1.143 6 HG12 VAL 27 HG13 VAL 27 16.121 -6.465 1.570 7 HG23 VAL 27 HG21 VAL 27 17.418 -8.307 2.701 8 HG22 VAL 27 HG22 VAL 27 17.627 -9.843 1.860 9 HG21 VAL 27 HG23 VAL 27 16.021 -9.333 2.379 No H/Q in entry = 9 In of MODEL 17 1 H SER 28 H SER 28 14.141 -6.520 -0.006 2 HA SER 28 HA SER 28 12.854 -6.815 2.550 3 HB2 SER 28 HB2 SER 28 13.507 -4.597 1.965 4 HB3 SER 28 HB3 SER 28 12.701 -4.702 0.400 5 HG SER 28 HG SER 28 11.515 -3.516 2.016 No H/Q in entry = 5 In of MODEL 17 1 H SER 29 H SER 29 11.294 -5.843 -0.471 2 HA SER 29 HA SER 29 9.313 -6.425 -1.426 3 HB2 SER 29 HB2 SER 29 10.076 -9.055 -0.156 4 HB3 SER 29 HB3 SER 29 8.629 -8.869 -1.147 5 HG SER 29 HG SER 29 11.291 -8.317 -1.970 No H/Q in entry = 5 In of MODEL 17 1 H HIS 30 H HIS 30 7.802 -5.172 -0.471 2 HA HIS 30 HA HIS 30 6.664 -6.063 2.086 3 HB2 HIS 30 HB2 HIS 30 6.539 -3.393 0.673 4 HB3 HIS 30 HB3 HIS 30 5.648 -3.766 2.145 5 HD1 HIS 30 HD1 HIS 30 7.225 -1.598 2.873 6 HD2 HIS 30 HD2 HIS 30 9.060 -5.305 2.482 7 HE1 HIS 30 HE1 HIS 30 9.384 -1.418 4.150 8 HE2 HIS 30 HE2 HIS 30 10.517 -3.645 3.827 No H/Q in entry = 8 In of MODEL 17 1 H TYR 31 H TYR 31 4.210 -5.156 2.162 2 HA TYR 31 HA TYR 31 2.799 -5.840 -0.294 3 HB2 TYR 31 HB2 TYR 31 2.609 -7.403 2.270 4 HB3 TYR 31 HB3 TYR 31 1.267 -7.356 1.131 5 HD1 TYR 31 HD1 TYR 31 4.828 -8.316 1.499 6 HD2 TYR 31 HD2 TYR 31 1.274 -8.703 -0.808 7 HE1 TYR 31 HE1 TYR 31 5.872 -10.129 0.206 8 HE2 TYR 31 HE2 TYR 31 2.308 -10.517 -2.107 9 HH TYR 31 HH TYR 31 4.126 -12.188 -1.812 No H/Q in entry = 9 In of MODEL 17 1 H CYS 32 H CYS 32 0.469 -5.364 -0.155 2 HA CYS 32 HA CYS 32 -0.008 -3.116 1.680 3 HB2 CYS 32 HB2 CYS 32 -0.049 -2.733 -0.834 4 HB3 CYS 32 HB3 CYS 32 -1.517 -3.704 -0.866 No H/Q in entry = 4 In of MODEL 17 1 H THR 33 H THR 33 -1.520 -3.296 3.198 2 HA THR 33 HA THR 33 -3.119 -5.714 3.320 3 HB THR 33 HB THR 33 -2.097 -5.097 5.375 4 HG1 THR 33 HG1 THR 33 -4.779 -4.212 5.580 5 HG23 THR 33 HG21 THR 33 -1.537 -2.972 5.690 6 HG22 THR 33 HG22 THR 33 -3.183 -2.753 6.283 7 HG21 THR 33 HG23 THR 33 -2.795 -2.386 4.602 No H/Q in entry = 7 In of MODEL 17 1 H GLY 34 H GLY 34 -3.552 -2.988 1.662 2 HA3 GLY 34 HA2 GLY 34 -5.365 -1.833 0.858 3 HA2 GLY 34 HA3 GLY 34 -6.252 -3.320 1.157 No H/Q in entry = 3 In of MODEL 17 1 H ARG 35 H ARG 35 -4.709 -1.320 3.615 2 HA ARG 35 HA ARG 35 -7.387 -0.732 4.693 3 HB2 ARG 35 HB2 ARG 35 -5.738 -2.255 5.994 4 HB3 ARG 35 HB3 ARG 35 -4.891 -0.759 6.362 5 HG2 ARG 35 HG2 ARG 35 -7.795 -0.755 6.867 6 HG3 ARG 35 HG3 ARG 35 -6.821 -1.798 7.905 7 HD2 ARG 35 HD2 ARG 35 -5.873 0.977 7.428 8 HD3 ARG 35 HD3 ARG 35 -7.263 0.750 8.488 9 HE ARG 35 HE ARG 35 -5.052 -0.961 9.131 10 HH11 ARG 35 HH11 ARG 35 -6.425 2.213 9.595 11 HH12 ARG 35 HH12 ARG 35 -5.605 2.486 11.095 12 HH21 ARG 35 HH21 ARG 35 -3.973 -0.605 11.105 13 HH22 ARG 35 HH22 ARG 35 -4.213 0.886 11.953 No H/Q in entry = 13 In of MODEL 17 1 H SER 36 H SER 36 -4.155 0.531 4.118 2 HA SER 36 HA SER 36 -5.227 3.218 3.976 3 HB2 SER 36 HB2 SER 36 -4.319 2.505 6.414 4 HB3 SER 36 HB3 SER 36 -2.808 3.044 5.683 5 HG SER 36 HG SER 36 -4.272 4.643 6.807 No H/Q in entry = 5 In of MODEL 17 1 H CYS 37 H CYS 37 -3.505 4.794 3.279 2 HA CYS 37 HA CYS 37 -2.111 3.710 1.044 3 HB2 CYS 37 HB2 CYS 37 -2.047 6.468 2.281 4 HB3 CYS 37 HB3 CYS 37 -1.266 6.044 0.762 No H/Q in entry = 4 In of MODEL 17 1 H GLU 38 H GLU 38 -1.227 4.580 4.302 2 HA GLU 38 HA GLU 38 1.563 4.736 3.971 3 HB2 GLU 38 HB2 GLU 38 -0.267 4.258 6.282 4 HB3 GLU 38 HB3 GLU 38 1.451 3.952 6.494 5 HG2 GLU 38 HG2 GLU 38 1.475 6.405 5.319 6 HG3 GLU 38 HG3 GLU 38 -0.002 6.479 6.279 No H/Q in entry = 6 In of MODEL 17 1 H CYS 39 H CYS 39 2.611 3.141 2.930 2 HA CYS 39 HA CYS 39 1.927 0.394 3.109 3 HB2 CYS 39 HB2 CYS 39 4.112 1.984 1.877 4 HB3 CYS 39 HB3 CYS 39 4.442 0.281 2.175 No H/Q in entry = 4 In of MODEL 17 1 HA PRO 40 HA PRO 40 4.026 -0.898 6.762 2 HB2 PRO 40 HB2 PRO 40 4.862 -3.388 6.080 3 HB3 PRO 40 HB3 PRO 40 3.168 -2.999 6.399 4 HG2 PRO 40 HG2 PRO 40 4.589 -3.266 3.777 5 HG3 PRO 40 HG3 PRO 40 2.989 -3.868 4.249 6 HD2 PRO 40 HD2 PRO 40 3.323 -1.615 2.787 7 HD3 PRO 40 HD3 PRO 40 1.986 -1.816 3.938 No H/Q in entry = 7 In of MODEL 17 1 H SER 41 H SER 41 6.099 -1.437 7.671 2 HA SER 41 HA SER 41 8.372 -1.073 5.840 3 HB2 SER 41 HB2 SER 41 7.746 0.436 8.360 4 HB3 SER 41 HB3 SER 41 9.420 0.214 7.854 5 HG SER 41 HG SER 41 8.480 2.156 7.042 No H/Q in entry = 5 In of MODEL 17 1 H TYR 42 H TYR 42 7.274 -3.491 6.973 2 HA TYR 42 HA TYR 42 9.658 -4.396 8.419 3 HB2 TYR 42 HB2 TYR 42 8.208 -5.789 9.902 4 HB3 TYR 42 HB3 TYR 42 8.025 -4.057 10.161 5 HD1 TYR 42 HD1 TYR 42 6.013 -2.892 9.180 6 HD2 TYR 42 HD2 TYR 42 6.363 -7.130 9.303 7 HE1 TYR 42 HE1 TYR 42 3.584 -3.096 8.851 8 HE2 TYR 42 HE2 TYR 42 3.936 -7.347 8.974 9 HH TYR 42 HH TYR 42 2.075 -6.076 8.105 No H/Q in entry = 9 In of MODEL 17 1 HA PRO 43 HA PRO 43 9.545 -7.800 5.623 2 HB2 PRO 43 HB2 PRO 43 10.603 -9.797 7.125 3 HB3 PRO 43 HB3 PRO 43 11.568 -8.456 6.496 4 HG2 PRO 43 HG2 PRO 43 10.408 -8.837 9.230 5 HG3 PRO 43 HG3 PRO 43 12.018 -8.253 8.769 6 HD2 PRO 43 HD2 PRO 43 10.018 -6.583 9.509 7 HD3 PRO 43 HD3 PRO 43 11.256 -6.124 8.321 No H/Q in entry = 7 In of MODEL 17 1 H GLY 44 H GLY 44 7.523 -8.464 5.111 2 HA3 GLY 44 HA2 GLY 44 5.716 -9.599 7.013 3 HA2 GLY 44 HA3 GLY 44 5.482 -9.523 5.274 No H/Q in entry = 3 In of MODEL 18 1 H1 ALA 1 H2 ALA 1 -15.026 13.692 -4.583 2 H2 ALA 1 H1 ALA 1 -14.437 12.080 -4.541 3 H3 ALA 1 H3 ALA 1 -16.109 12.386 -4.320 4 HA ALA 1 HA ALA 1 -15.829 13.263 -2.259 5 HB2 ALA 1 HB1 ALA 1 -15.181 10.739 -2.680 6 HB3 ALA 1 HB2 ALA 1 -15.043 11.472 -1.082 7 HB1 ALA 1 HB3 ALA 1 -13.611 11.291 -2.095 No H/Q in entry = 7 In of MODEL 18 1 H MET 2 H MET 2 -14.494 14.144 -0.563 2 HA MET 2 HA MET 2 -12.361 15.795 -1.644 3 HB2 MET 2 HB2 MET 2 -14.001 15.811 0.855 4 HB3 MET 2 HB3 MET 2 -12.457 16.653 0.848 5 HG2 MET 2 HG2 MET 2 -13.173 18.253 -0.603 6 HG3 MET 2 HG3 MET 2 -14.342 17.185 -1.380 7 HE1 MET 2 HE1 MET 2 -16.153 18.413 -1.617 8 HE3 MET 2 HE2 MET 2 -17.196 19.154 -0.403 9 HE2 MET 2 HE3 MET 2 -17.159 17.400 -0.582 No H/Q in entry = 9 In of MODEL 18 1 H ASP 3 H ASP 3 -12.796 13.572 1.107 2 HA ASP 3 HA ASP 3 -9.991 13.528 1.701 3 HB2 ASP 3 HB2 ASP 3 -10.610 11.762 3.329 4 HB3 ASP 3 HB3 ASP 3 -11.601 13.208 3.493 No H/Q in entry = 4 In of MODEL 18 1 H CYS 4 H CYS 4 -8.512 12.411 0.631 2 HA CYS 4 HA CYS 4 -9.116 9.733 -0.329 3 HB2 CYS 4 HB2 CYS 4 -8.396 12.040 -2.111 4 HB3 CYS 4 HB3 CYS 4 -7.932 10.399 -2.548 No H/Q in entry = 4 In of MODEL 18 1 H THR 5 H THR 5 -7.575 8.562 0.592 2 HA THR 5 HA THR 5 -5.114 9.566 1.509 3 HB THR 5 HB THR 5 -5.005 6.721 0.971 4 HG1 THR 5 HG1 THR 5 -6.943 6.133 1.462 5 HG22 THR 5 HG21 THR 5 -5.363 8.160 3.586 6 HG21 THR 5 HG22 THR 5 -3.811 7.882 2.796 7 HG23 THR 5 HG23 THR 5 -4.780 6.513 3.342 No H/Q in entry = 7 In of MODEL 18 1 H THR 6 H THR 6 -3.062 9.525 0.676 2 HA THR 6 HA THR 6 -2.767 8.581 -2.097 3 HB THR 6 HB THR 6 -1.207 10.544 -2.433 4 HG1 THR 6 HG1 THR 6 -0.950 11.931 -0.885 5 HG21 THR 6 HG21 THR 6 -3.867 10.429 -2.872 6 HG23 THR 6 HG22 THR 6 -2.837 11.787 -3.325 7 HG22 THR 6 HG23 THR 6 -3.761 11.843 -1.824 No H/Q in entry = 7 In of MODEL 18 1 H GLY 7 H GLY 7 -1.174 7.164 -2.339 2 HA3 GLY 7 HA2 GLY 7 1.420 7.368 -1.435 3 HA2 GLY 7 HA3 GLY 7 0.564 6.499 -0.172 No H/Q in entry = 3 In of MODEL 18 1 HA PRO 8 HA PRO 8 1.933 3.436 -3.393 2 HB2 PRO 8 HB2 PRO 8 3.455 1.873 -1.832 3 HB3 PRO 8 HB3 PRO 8 4.079 3.369 -2.537 4 HG2 PRO 8 HG2 PRO 8 3.082 2.854 0.237 5 HG3 PRO 8 HG3 PRO 8 4.500 3.779 -0.288 6 HD2 PRO 8 HD2 PRO 8 2.107 4.918 0.415 7 HD3 PRO 8 HD3 PRO 8 3.266 5.663 -0.702 No H/Q in entry = 7 In of MODEL 18 1 H CYS 9 H CYS 9 0.832 2.979 -0.065 2 HA CYS 9 HA CYS 9 -0.124 0.317 -0.499 3 HB2 CYS 9 HB2 CYS 9 0.438 1.802 1.726 4 HB3 CYS 9 HB3 CYS 9 -1.322 1.835 1.720 No H/Q in entry = 4 In of MODEL 18 1 H CYS 10 H CYS 10 -1.442 3.506 -0.893 2 HA CYS 10 HA CYS 10 -4.080 2.334 -1.480 3 HB2 CYS 10 HB2 CYS 10 -5.061 4.494 -1.005 4 HB3 CYS 10 HB3 CYS 10 -4.049 4.014 0.353 No H/Q in entry = 4 In of MODEL 18 1 H ARG 11 H ARG 11 -4.928 2.550 -3.477 2 HA ARG 11 HA ARG 11 -3.292 3.190 -5.648 3 HB2 ARG 11 HB2 ARG 11 -6.186 2.612 -5.288 4 HB3 ARG 11 HB3 ARG 11 -5.690 3.348 -6.806 5 HG2 ARG 11 HG2 ARG 11 -3.874 1.397 -6.677 6 HG3 ARG 11 HG3 ARG 11 -5.170 0.640 -5.749 7 HD2 ARG 11 HD2 ARG 11 -5.331 1.721 -8.559 8 HD3 ARG 11 HD3 ARG 11 -5.403 0.030 -8.064 9 HE ARG 11 HE ARG 11 -7.467 1.336 -6.756 10 HH11 ARG 11 HH11 ARG 11 -6.531 0.651 -10.048 11 HH12 ARG 11 HH12 ARG 11 -8.160 0.622 -10.637 12 HH21 ARG 11 HH21 ARG 11 -9.609 1.299 -7.529 13 HH22 ARG 11 HH22 ARG 11 -9.907 0.991 -9.207 No H/Q in entry = 13 In of MODEL 18 1 H GLN 12 H GLN 12 -6.363 4.855 -5.660 2 HA GLN 12 HA GLN 12 -4.913 7.417 -5.779 3 HB2 GLN 12 HB2 GLN 12 -5.971 6.476 -7.941 4 HB3 GLN 12 HB3 GLN 12 -7.508 6.916 -7.210 5 HG2 GLN 12 HG2 GLN 12 -6.978 9.203 -7.213 6 HG3 GLN 12 HG3 GLN 12 -5.271 8.889 -7.524 7 HE21 GLN 12 HE21 GLN 12 -4.949 9.891 -9.409 8 HE22 GLN 12 HE22 GLN 12 -5.816 9.564 -10.868 No H/Q in entry = 8 In of MODEL 18 1 H CYS 13 H CYS 13 -7.515 5.624 -4.402 2 HA CYS 13 HA CYS 13 -7.958 7.479 -2.346 3 HB2 CYS 13 HB2 CYS 13 -9.035 8.737 -4.230 4 HB3 CYS 13 HB3 CYS 13 -10.190 7.419 -4.385 No H/Q in entry = 4 In of MODEL 18 1 H LYS 14 H LYS 14 -7.567 4.662 -2.694 2 HA LYS 14 HA LYS 14 -9.629 3.713 -0.955 3 HB2 LYS 14 HB2 LYS 14 -10.452 3.540 -3.459 4 HB3 LYS 14 HB3 LYS 14 -9.428 2.110 -3.469 5 HG2 LYS 14 HG2 LYS 14 -10.792 0.950 -2.075 6 HG3 LYS 14 HG3 LYS 14 -11.341 2.397 -1.226 7 HD2 LYS 14 HD2 LYS 14 -12.436 2.927 -3.571 8 HD3 LYS 14 HD3 LYS 14 -12.339 1.174 -3.750 9 HE2 LYS 14 HE2 LYS 14 -14.484 1.721 -2.835 10 HE3 LYS 14 HE3 LYS 14 -13.523 0.948 -1.575 11 HZ1 LYS 14 HZ1 LYS 14 -13.395 3.854 -1.710 12 HZ3 LYS 14 HZ2 LYS 14 -13.432 2.833 -0.362 13 HZ2 LYS 14 HZ3 LYS 14 -14.863 3.193 -1.189 No H/Q in entry = 13 In of MODEL 18 1 H LEU 15 H LEU 15 -8.707 2.340 0.418 2 HA LEU 15 HA LEU 15 -6.054 1.624 0.395 3 HB2 LEU 15 HB2 LEU 15 -8.376 0.989 1.952 4 HB3 LEU 15 HB3 LEU 15 -7.427 -0.467 1.717 5 HG LEU 15 HG LEU 15 -6.749 0.566 3.771 6 HD12 LEU 15 HD11 LEU 15 -4.459 1.453 2.168 7 HD11 LEU 15 HD12 LEU 15 -5.031 -0.175 1.806 8 HD13 LEU 15 HD13 LEU 15 -4.552 0.246 3.450 9 HD21 LEU 15 HD21 LEU 15 -7.448 2.924 2.663 10 HD23 LEU 15 HD22 LEU 15 -5.691 3.022 2.542 11 HD22 LEU 15 HD23 LEU 15 -6.454 2.773 4.112 No H/Q in entry = 11 In of MODEL 18 1 H LYS 16 H LYS 16 -4.945 0.449 -1.011 2 HA LYS 16 HA LYS 16 -5.933 -1.128 -3.026 3 HB2 LYS 16 HB2 LYS 16 -3.293 -1.320 -1.574 4 HB3 LYS 16 HB3 LYS 16 -3.656 -2.221 -3.039 5 HG2 LYS 16 HG2 LYS 16 -3.951 -0.162 -4.274 6 HG3 LYS 16 HG3 LYS 16 -3.691 0.780 -2.805 7 HD2 LYS 16 HD2 LYS 16 -1.421 0.083 -2.661 8 HD3 LYS 16 HD3 LYS 16 -1.650 -1.134 -3.919 9 HE2 LYS 16 HE2 LYS 16 -2.385 1.051 -5.282 10 HE3 LYS 16 HE3 LYS 16 -1.260 1.790 -4.144 11 HZ2 LYS 16 HZ1 LYS 16 -0.744 -0.060 -6.330 12 HZ1 LYS 16 HZ2 LYS 16 0.173 -0.291 -4.928 13 HZ3 LYS 16 HZ3 LYS 16 0.213 1.199 -5.727 No H/Q in entry = 13 In of MODEL 18 1 HA PRO 17 HA PRO 17 -7.433 -4.987 -1.548 2 HB2 PRO 17 HB2 PRO 17 -5.422 -6.316 -3.301 3 HB3 PRO 17 HB3 PRO 17 -7.170 -6.561 -3.206 4 HG2 PRO 17 HG2 PRO 17 -6.094 -5.195 -5.224 5 HG3 PRO 17 HG3 PRO 17 -7.635 -4.696 -4.501 6 HD2 PRO 17 HD2 PRO 17 -4.918 -3.507 -4.188 7 HD3 PRO 17 HD3 PRO 17 -6.504 -2.710 -4.223 No H/Q in entry = 7 In of MODEL 18 1 H ALA 18 H ALA 18 -7.020 -6.153 0.228 2 HA ALA 18 HA ALA 18 -4.644 -5.935 1.671 3 HB3 ALA 18 HB1 ALA 18 -6.675 -8.147 1.932 4 HB1 ALA 18 HB2 ALA 18 -6.866 -6.533 2.615 5 HB2 ALA 18 HB3 ALA 18 -5.555 -7.575 3.168 No H/Q in entry = 5 In of MODEL 18 1 H GLY 19 H GLY 19 -2.774 -7.042 1.704 2 HA3 GLY 19 HA2 GLY 19 -1.301 -8.816 1.367 3 HA2 GLY 19 HA3 GLY 19 -2.586 -9.696 0.552 No H/Q in entry = 3 In of MODEL 18 1 H THR 20 H THR 20 -1.963 -6.453 -0.450 2 HA THR 20 HA THR 20 -0.721 -7.489 -2.908 3 HB THR 20 HB THR 20 -2.333 -4.963 -2.491 4 HG1 THR 20 HG1 THR 20 -3.622 -6.815 -2.486 5 HG21 THR 20 HG21 THR 20 -0.521 -5.018 -4.343 6 HG23 THR 20 HG22 THR 20 -2.148 -4.454 -4.723 7 HG22 THR 20 HG23 THR 20 -1.655 -6.089 -5.165 No H/Q in entry = 7 In of MODEL 18 1 H THR 21 H THR 21 1.370 -7.078 -3.104 2 HA THR 21 HA THR 21 2.849 -5.439 -1.397 3 HB THR 21 HB THR 21 4.158 -5.688 -3.955 4 HG1 THR 21 HG1 THR 21 3.084 -8.098 -2.923 5 HG23 THR 21 HG21 THR 21 5.568 -5.699 -2.128 6 HG22 THR 21 HG22 THR 21 5.511 -7.399 -2.594 7 HG21 THR 21 HG23 THR 21 4.556 -6.827 -1.225 No H/Q in entry = 7 In of MODEL 18 1 H CYS 22 H CYS 22 3.198 -3.321 -1.316 2 HA CYS 22 HA CYS 22 2.049 -1.630 -3.384 3 HB2 CYS 22 HB2 CYS 22 2.389 0.200 -1.822 4 HB3 CYS 22 HB3 CYS 22 1.613 -1.146 -0.995 No H/Q in entry = 4 In of MODEL 18 1 H TRP 23 H TRP 23 5.191 -2.305 -1.917 2 HA TRP 23 HA TRP 23 6.462 -1.033 -4.239 3 HB2 TRP 23 HB2 TRP 23 6.591 0.531 -2.335 4 HB3 TRP 23 HB3 TRP 23 7.381 -0.715 -1.373 5 HD1 TRP 23 HD1 TRP 23 8.056 1.061 -4.770 6 HE1 TRP 23 HE1 TRP 23 10.590 1.477 -4.946 7 HE3 TRP 23 HE3 TRP 23 9.542 -1.110 -0.386 8 HZ2 TRP 23 HZ2 TRP 23 12.911 0.953 -3.428 9 HZ3 TRP 23 HZ3 TRP 23 11.938 -1.111 0.177 10 HH2 TRP 23 HH2 TRP 23 13.586 -0.100 -1.314 No H/Q in entry = 10 In of MODEL 18 1 H ARG 24 H ARG 24 8.233 -2.074 -5.043 2 HA ARG 24 HA ARG 24 9.462 -4.232 -3.535 3 HB2 ARG 24 HB2 ARG 24 9.150 -5.835 -5.435 4 HB3 ARG 24 HB3 ARG 24 7.673 -5.441 -4.567 5 HG2 ARG 24 HG2 ARG 24 6.748 -4.384 -6.338 6 HG3 ARG 24 HG3 ARG 24 8.298 -3.787 -6.933 7 HD2 ARG 24 HD2 ARG 24 7.157 -5.523 -8.368 8 HD3 ARG 24 HD3 ARG 24 8.827 -5.867 -7.922 9 HE ARG 24 HE ARG 24 6.893 -7.020 -6.136 10 HH11 ARG 24 HH11 ARG 24 8.671 -7.471 -9.105 11 HH12 ARG 24 HH12 ARG 24 8.553 -9.198 -9.060 12 HH21 ARG 24 HH21 ARG 24 6.736 -9.291 -6.075 13 HH22 ARG 24 HH22 ARG 24 7.454 -10.232 -7.340 No H/Q in entry = 13 In of MODEL 18 1 H THR 25 H THR 25 11.515 -4.797 -4.267 2 HA THR 25 HA THR 25 12.577 -3.740 -6.716 3 HB THR 25 HB THR 25 13.938 -2.720 -4.247 4 HG1 THR 25 HG1 THR 25 11.849 -1.394 -5.631 5 HG23 THR 25 HG21 THR 25 14.773 -1.001 -5.675 6 HG22 THR 25 HG22 THR 25 13.741 -1.535 -7.002 7 HG21 THR 25 HG23 THR 25 15.065 -2.559 -6.447 No H/Q in entry = 7 In of MODEL 18 1 H SER 26 H SER 26 12.326 -6.327 -5.621 2 HA SER 26 HA SER 26 13.509 -8.250 -5.355 3 HB2 SER 26 HB2 SER 26 15.562 -6.453 -6.614 4 HB3 SER 26 HB3 SER 26 15.999 -8.082 -6.097 5 HG SER 26 HG SER 26 14.774 -8.920 -7.635 No H/Q in entry = 5 In of MODEL 18 1 H VAL 27 H VAL 27 13.288 -6.338 -3.151 2 HA VAL 27 HA VAL 27 15.615 -7.224 -1.580 3 HB VAL 27 HB VAL 27 15.760 -4.808 -1.996 4 HG11 VAL 27 HG11 VAL 27 13.236 -4.540 -2.156 5 HG13 VAL 27 HG12 VAL 27 14.121 -3.263 -1.322 6 HG12 VAL 27 HG13 VAL 27 13.240 -4.476 -0.393 7 HG21 VAL 27 HG21 VAL 27 16.353 -5.995 0.249 8 HG23 VAL 27 HG22 VAL 27 14.996 -5.063 0.881 9 HG22 VAL 27 HG23 VAL 27 16.372 -4.234 0.153 No H/Q in entry = 9 In of MODEL 18 1 H SER 28 H SER 28 12.215 -6.273 -1.503 2 HA SER 28 HA SER 28 11.586 -8.347 0.365 3 HB2 SER 28 HB2 SER 28 11.895 -5.540 1.302 4 HB3 SER 28 HB3 SER 28 10.511 -6.446 1.915 5 HG SER 28 HG SER 28 13.133 -6.662 2.562 No H/Q in entry = 5 In of MODEL 18 1 H SER 29 H SER 29 9.170 -7.763 1.235 2 HA SER 29 HA SER 29 7.640 -6.727 -1.050 3 HB2 SER 29 HB2 SER 29 6.801 -9.209 0.446 4 HB3 SER 29 HB3 SER 29 6.172 -8.591 -1.080 5 HG SER 29 HG SER 29 8.410 -8.963 -1.867 No H/Q in entry = 5 In of MODEL 18 1 H HIS 30 H HIS 30 6.373 -5.136 -0.387 2 HA HIS 30 HA HIS 30 5.471 -5.113 2.410 3 HB2 HIS 30 HB2 HIS 30 5.614 -2.839 0.419 4 HB3 HIS 30 HB3 HIS 30 5.121 -2.700 2.104 5 HD1 HIS 30 HD1 HIS 30 7.303 -0.915 1.650 6 HD2 HIS 30 HD2 HIS 30 8.046 -4.960 2.247 7 HE1 HIS 30 HE1 HIS 30 9.708 -1.058 2.370 8 HE2 HIS 30 HE2 HIS 30 10.159 -3.522 2.642 No H/Q in entry = 8 In of MODEL 18 1 H TYR 31 H TYR 31 3.716 -6.544 2.067 2 HA TYR 31 HA TYR 31 1.690 -5.994 0.128 3 HB2 TYR 31 HB2 TYR 31 1.612 -7.770 2.577 4 HB3 TYR 31 HB3 TYR 31 0.416 -7.762 1.284 5 HD1 TYR 31 HD1 TYR 31 3.617 -9.007 2.378 6 HD2 TYR 31 HD2 TYR 31 1.112 -8.485 -1.022 7 HE1 TYR 31 HE1 TYR 31 4.942 -10.677 1.152 8 HE2 TYR 31 HE2 TYR 31 2.430 -10.154 -2.256 9 HH TYR 31 HH TYR 31 4.629 -11.158 -2.221 No H/Q in entry = 9 In of MODEL 18 1 H CYS 32 H CYS 32 -0.152 -4.844 0.310 2 HA CYS 32 HA CYS 32 -0.419 -3.055 2.544 3 HB2 CYS 32 HB2 CYS 32 -0.957 -2.667 -0.001 4 HB3 CYS 32 HB3 CYS 32 -2.524 -3.340 0.435 No H/Q in entry = 4 In of MODEL 18 1 H THR 33 H THR 33 -1.965 -3.044 4.121 2 HA THR 33 HA THR 33 -3.388 -5.555 4.522 3 HB THR 33 HB THR 33 -3.610 -4.935 6.789 4 HG1 THR 33 HG1 THR 33 -2.847 -2.296 6.095 5 HG23 THR 33 HG21 THR 33 -1.477 -5.054 7.365 6 HG22 THR 33 HG22 THR 33 -1.127 -3.469 6.675 7 HG21 THR 33 HG23 THR 33 -1.094 -4.904 5.650 No H/Q in entry = 7 In of MODEL 18 1 H GLY 34 H GLY 34 -4.130 -3.027 2.751 2 HA3 GLY 34 HA2 GLY 34 -6.058 -1.950 2.117 3 HA2 GLY 34 HA3 GLY 34 -6.849 -3.440 2.607 No H/Q in entry = 3 In of MODEL 18 1 H ARG 35 H ARG 35 -5.106 -1.528 4.931 2 HA ARG 35 HA ARG 35 -7.678 -0.694 6.102 3 HB2 ARG 35 HB2 ARG 35 -6.142 -2.432 7.304 4 HB3 ARG 35 HB3 ARG 35 -5.184 -1.021 7.732 5 HG2 ARG 35 HG2 ARG 35 -7.536 -0.105 8.514 6 HG3 ARG 35 HG3 ARG 35 -7.888 -1.830 8.643 7 HD2 ARG 35 HD2 ARG 35 -6.163 -2.169 10.209 8 HD3 ARG 35 HD3 ARG 35 -5.428 -0.606 9.857 9 HE ARG 35 HE ARG 35 -7.512 -1.131 11.721 10 HH11 ARG 35 HH11 ARG 35 -6.315 1.274 9.493 11 HH12 ARG 35 HH12 ARG 35 -7.019 2.602 10.353 12 HH21 ARG 35 HH21 ARG 35 -8.439 0.614 12.853 13 HH22 ARG 35 HH22 ARG 35 -8.225 2.228 12.261 No H/Q in entry = 13 In of MODEL 18 1 H SER 36 H SER 36 -4.354 0.226 5.431 2 HA SER 36 HA SER 36 -5.140 3.032 5.593 3 HB2 SER 36 HB2 SER 36 -3.135 1.700 7.345 4 HB3 SER 36 HB3 SER 36 -2.741 3.309 6.739 5 HG SER 36 HG SER 36 -4.251 2.744 8.781 No H/Q in entry = 5 In of MODEL 18 1 H CYS 37 H CYS 37 -3.839 4.440 4.360 2 HA CYS 37 HA CYS 37 -2.660 3.225 2.060 3 HB2 CYS 37 HB2 CYS 37 -3.885 5.320 1.858 4 HB3 CYS 37 HB3 CYS 37 -2.747 6.118 2.938 No H/Q in entry = 4 In of MODEL 18 1 H GLU 38 H GLU 38 -1.459 4.230 5.109 2 HA GLU 38 HA GLU 38 1.230 4.765 4.297 3 HB2 GLU 38 HB2 GLU 38 -0.151 4.355 6.924 4 HB3 GLU 38 HB3 GLU 38 1.606 4.346 6.854 5 HG2 GLU 38 HG2 GLU 38 0.976 6.540 7.416 6 HG3 GLU 38 HG3 GLU 38 1.461 6.587 5.722 No H/Q in entry = 6 In of MODEL 18 1 H CYS 39 H CYS 39 1.785 2.952 3.022 2 HA CYS 39 HA CYS 39 1.610 0.281 3.794 3 HB2 CYS 39 HB2 CYS 39 2.406 1.506 1.548 4 HB3 CYS 39 HB3 CYS 39 3.987 1.114 2.215 No H/Q in entry = 4 In of MODEL 18 1 HA PRO 40 HA PRO 40 4.400 0.474 7.355 2 HB2 PRO 40 HB2 PRO 40 4.050 -2.471 7.062 3 HB3 PRO 40 HB3 PRO 40 3.907 -1.458 8.504 4 HG2 PRO 40 HG2 PRO 40 1.734 -2.400 7.291 5 HG3 PRO 40 HG3 PRO 40 1.763 -0.757 7.960 6 HD2 PRO 40 HD2 PRO 40 1.961 -1.653 5.119 7 HD3 PRO 40 HD3 PRO 40 1.166 -0.219 5.798 No H/Q in entry = 7 In of MODEL 18 1 H SER 41 H SER 41 6.415 -0.890 7.929 2 HA SER 41 HA SER 41 7.972 -1.285 5.461 3 HB2 SER 41 HB2 SER 41 8.670 -0.128 8.131 4 HB3 SER 41 HB3 SER 41 9.933 -0.922 7.191 5 HG SER 41 HG SER 41 10.047 0.864 6.110 No H/Q in entry = 5 In of MODEL 18 1 H TYR 42 H TYR 42 6.325 -3.305 6.741 2 HA TYR 42 HA TYR 42 7.942 -5.078 8.258 3 HB2 TYR 42 HB2 TYR 42 5.295 -5.230 6.899 4 HB3 TYR 42 HB3 TYR 42 6.089 -6.746 7.312 5 HD1 TYR 42 HD1 TYR 42 5.627 -7.667 9.376 6 HD2 TYR 42 HD2 TYR 42 5.269 -3.456 8.889 7 HE1 TYR 42 HE1 TYR 42 4.796 -7.477 11.683 8 HE2 TYR 42 HE2 TYR 42 4.438 -3.253 11.195 9 HH TYR 42 HH TYR 42 4.589 -5.844 13.437 No H/Q in entry = 9 In of MODEL 18 1 HA PRO 43 HA PRO 43 10.345 -7.020 5.107 2 HB2 PRO 43 HB2 PRO 43 10.706 -9.484 6.181 3 HB3 PRO 43 HB3 PRO 43 11.518 -8.041 6.800 4 HG2 PRO 43 HG2 PRO 43 9.072 -9.426 7.831 5 HG3 PRO 43 HG3 PRO 43 10.450 -8.769 8.734 6 HD2 PRO 43 HD2 PRO 43 8.094 -7.452 8.506 7 HD3 PRO 43 HD3 PRO 43 9.652 -6.610 8.627 No H/Q in entry = 7 In of MODEL 18 1 H GLY 44 H GLY 44 10.267 -8.571 3.428 2 HA3 GLY 44 HA2 GLY 44 8.032 -10.410 3.283 3 HA2 GLY 44 HA3 GLY 44 7.944 -9.061 2.160 No H/Q in entry = 3 In of MODEL 19 1 H1 ALA 1 H2 ALA 1 -17.471 12.242 5.372 2 H2 ALA 1 H1 ALA 1 -18.649 13.318 4.741 3 H3 ALA 1 H3 ALA 1 -18.600 11.691 4.203 4 HA ALA 1 HA ALA 1 -17.646 12.881 2.519 5 HB1 ALA 1 HB1 ALA 1 -17.337 14.882 4.191 6 HB3 ALA 1 HB2 ALA 1 -16.346 14.755 2.737 7 HB2 ALA 1 HB3 ALA 1 -15.692 14.255 4.297 No H/Q in entry = 7 In of MODEL 19 1 H MET 2 H MET 2 -15.856 12.158 1.374 2 HA MET 2 HA MET 2 -13.866 10.590 2.855 3 HB2 MET 2 HB2 MET 2 -15.901 9.327 1.630 4 HB3 MET 2 HB3 MET 2 -14.791 9.465 0.273 5 HG2 MET 2 HG2 MET 2 -13.611 8.493 2.784 6 HG3 MET 2 HG3 MET 2 -14.794 7.427 2.028 7 HE3 MET 2 HE1 MET 2 -11.348 5.844 1.000 8 HE2 MET 2 HE2 MET 2 -12.905 5.554 1.775 9 HE1 MET 2 HE3 MET 2 -11.735 6.640 2.525 No H/Q in entry = 9 In of MODEL 19 1 H ASP 3 H ASP 3 -11.948 10.056 1.527 2 HA ASP 3 HA ASP 3 -11.527 11.725 -0.818 3 HB2 ASP 3 HB2 ASP 3 -9.995 12.047 1.760 4 HB3 ASP 3 HB3 ASP 3 -9.344 12.569 0.208 No H/Q in entry = 4 In of MODEL 19 1 H CYS 4 H CYS 4 -9.296 11.324 -1.752 2 HA CYS 4 HA CYS 4 -8.827 8.455 -1.727 3 HB2 CYS 4 HB2 CYS 4 -8.261 10.691 -3.579 4 HB3 CYS 4 HB3 CYS 4 -7.067 9.398 -3.557 No H/Q in entry = 4 In of MODEL 19 1 H THR 5 H THR 5 -7.386 7.603 -0.397 2 HA THR 5 HA THR 5 -5.470 9.147 1.022 3 HB THR 5 HB THR 5 -4.605 6.623 1.419 4 HG1 THR 5 HG1 THR 5 -6.204 5.178 1.129 5 HG22 THR 5 HG21 THR 5 -7.194 7.272 2.715 6 HG21 THR 5 HG22 THR 5 -5.815 8.336 2.992 7 HG23 THR 5 HG23 THR 5 -5.708 6.625 3.410 No H/Q in entry = 7 In of MODEL 19 1 H THR 6 H THR 6 -3.702 9.978 0.137 2 HA THR 6 HA THR 6 -2.506 8.804 -2.218 3 HB THR 6 HB THR 6 -1.071 10.744 -2.245 4 HG1 THR 6 HG1 THR 6 -2.131 11.366 0.310 5 HG23 THR 6 HG21 THR 6 -2.591 12.471 -2.522 6 HG22 THR 6 HG22 THR 6 -3.663 11.861 -1.260 7 HG21 THR 6 HG23 THR 6 -3.554 11.021 -2.807 No H/Q in entry = 7 In of MODEL 19 1 H GLY 7 H GLY 7 -0.801 7.482 -2.276 2 HA3 GLY 7 HA2 GLY 7 1.468 7.474 -0.769 3 HA2 GLY 7 HA3 GLY 7 0.337 6.533 0.191 No H/Q in entry = 3 In of MODEL 19 1 HA PRO 8 HA PRO 8 2.475 3.866 -3.084 2 HB2 PRO 8 HB2 PRO 8 3.810 2.222 -1.385 3 HB3 PRO 8 HB3 PRO 8 4.501 3.725 -2.006 4 HG2 PRO 8 HG2 PRO 8 3.202 3.188 0.637 5 HG3 PRO 8 HG3 PRO 8 4.674 4.112 0.281 6 HD2 PRO 8 HD2 PRO 8 2.288 5.301 0.751 7 HD3 PRO 8 HD3 PRO 8 3.493 5.987 -0.357 No H/Q in entry = 7 In of MODEL 19 1 H CYS 9 H CYS 9 1.209 2.930 0.107 2 HA CYS 9 HA CYS 9 0.395 0.340 -0.551 3 HB2 CYS 9 HB2 CYS 9 0.351 1.876 1.715 4 HB3 CYS 9 HB3 CYS 9 -1.363 1.758 1.335 No H/Q in entry = 4 In of MODEL 19 1 H CYS 10 H CYS 10 -1.038 3.419 -1.266 2 HA CYS 10 HA CYS 10 -3.554 2.202 -2.095 3 HB2 CYS 10 HB2 CYS 10 -2.717 5.106 -2.202 4 HB3 CYS 10 HB3 CYS 10 -4.344 4.474 -2.428 No H/Q in entry = 4 In of MODEL 19 1 H ARG 11 H ARG 11 -4.457 2.901 -4.238 2 HA ARG 11 HA ARG 11 -2.424 2.462 -6.282 3 HB2 ARG 11 HB2 ARG 11 -4.537 1.096 -6.185 4 HB3 ARG 11 HB3 ARG 11 -5.424 2.550 -6.621 5 HG2 ARG 11 HG2 ARG 11 -3.776 2.614 -8.638 6 HG3 ARG 11 HG3 ARG 11 -3.562 0.902 -8.265 7 HD2 ARG 11 HD2 ARG 11 -6.168 0.867 -8.249 8 HD3 ARG 11 HD3 ARG 11 -6.009 2.354 -9.182 9 HE ARG 11 HE ARG 11 -4.370 0.370 -10.314 10 HH11 ARG 11 HH11 ARG 11 -7.746 1.170 -9.930 11 HH12 ARG 11 HH12 ARG 11 -8.232 0.357 -11.379 12 HH21 ARG 11 HH21 ARG 11 -5.008 -0.699 -12.221 13 HH22 ARG 11 HH22 ARG 11 -6.678 -0.704 -12.680 No H/Q in entry = 13 In of MODEL 19 1 H GLN 12 H GLN 12 -2.132 4.938 -5.249 2 HA GLN 12 HA GLN 12 -1.797 7.083 -5.946 3 HB2 GLN 12 HB2 GLN 12 -1.791 5.806 -8.265 4 HB3 GLN 12 HB3 GLN 12 -3.306 6.670 -8.484 5 HG2 GLN 12 HG2 GLN 12 -2.264 8.757 -8.405 6 HG3 GLN 12 HG3 GLN 12 -0.797 8.096 -7.686 7 HE21 GLN 12 HE21 GLN 12 0.840 8.076 -9.031 8 HE22 GLN 12 HE22 GLN 12 0.764 7.812 -10.737 No H/Q in entry = 8 In of MODEL 19 1 H CYS 13 H CYS 13 -4.584 5.807 -5.051 2 HA CYS 13 HA CYS 13 -5.855 8.361 -4.737 3 HB2 CYS 13 HB2 CYS 13 -6.497 7.229 -7.072 4 HB3 CYS 13 HB3 CYS 13 -7.652 6.384 -6.046 No H/Q in entry = 4 In of MODEL 19 1 H LYS 14 H LYS 14 -6.722 4.894 -4.724 2 HA LYS 14 HA LYS 14 -7.569 5.233 -1.921 3 HB2 LYS 14 HB2 LYS 14 -9.284 4.710 -3.929 4 HB3 LYS 14 HB3 LYS 14 -8.803 3.068 -3.526 5 HG2 LYS 14 HG2 LYS 14 -9.498 4.743 -1.222 6 HG3 LYS 14 HG3 LYS 14 -10.825 4.421 -2.339 7 HD2 LYS 14 HD2 LYS 14 -9.165 2.089 -1.663 8 HD3 LYS 14 HD3 LYS 14 -10.084 2.769 -0.319 9 HE2 LYS 14 HE2 LYS 14 -11.697 1.400 -1.116 10 HE3 LYS 14 HE3 LYS 14 -11.993 2.759 -2.199 11 HZ1 LYS 14 HZ1 LYS 14 -10.153 0.547 -2.898 12 HZ3 LYS 14 HZ2 LYS 14 -10.826 1.709 -3.927 13 HZ2 LYS 14 HZ3 LYS 14 -11.805 0.501 -3.263 No H/Q in entry = 13 In of MODEL 19 1 H LEU 15 H LEU 15 -7.396 3.324 -0.578 2 HA LEU 15 HA LEU 15 -4.910 2.091 -0.694 3 HB2 LEU 15 HB2 LEU 15 -6.043 0.385 0.904 4 HB3 LEU 15 HB3 LEU 15 -5.834 2.049 1.413 5 HG LEU 15 HG LEU 15 -8.401 1.492 0.085 6 HD12 LEU 15 HD11 LEU 15 -7.790 0.304 2.788 7 HD11 LEU 15 HD12 LEU 15 -8.122 -0.598 1.309 8 HD13 LEU 15 HD13 LEU 15 -9.381 0.401 2.034 9 HD22 LEU 15 HD21 LEU 15 -9.115 3.197 1.376 10 HD21 LEU 15 HD22 LEU 15 -7.389 3.528 1.533 11 HD23 LEU 15 HD23 LEU 15 -8.234 2.633 2.796 No H/Q in entry = 11 In of MODEL 19 1 H LYS 16 H LYS 16 -4.111 0.345 -1.689 2 HA LYS 16 HA LYS 16 -5.565 -0.918 -3.761 3 HB2 LYS 16 HB2 LYS 16 -2.863 -1.224 -2.554 4 HB3 LYS 16 HB3 LYS 16 -3.476 -2.561 -3.517 5 HG2 LYS 16 HG2 LYS 16 -3.866 -0.958 -5.379 6 HG3 LYS 16 HG3 LYS 16 -3.068 0.282 -4.410 7 HD2 LYS 16 HD2 LYS 16 -1.576 -2.236 -4.683 8 HD3 LYS 16 HD3 LYS 16 -1.802 -1.337 -6.184 9 HE2 LYS 16 HE2 LYS 16 0.051 -0.249 -5.514 10 HE3 LYS 16 HE3 LYS 16 -1.085 0.664 -4.521 11 HZ2 LYS 16 HZ1 LYS 16 0.862 -0.158 -3.282 12 HZ1 LYS 16 HZ2 LYS 16 0.382 -1.748 -3.601 13 HZ3 LYS 16 HZ3 LYS 16 -0.599 -0.742 -2.661 No H/Q in entry = 13 In of MODEL 19 1 HA PRO 17 HA PRO 17 -7.543 -4.464 -2.080 2 HB2 PRO 17 HB2 PRO 17 -5.709 -6.238 -3.614 3 HB3 PRO 17 HB3 PRO 17 -7.476 -6.190 -3.596 4 HG2 PRO 17 HG2 PRO 17 -6.110 -5.211 -5.662 5 HG3 PRO 17 HG3 PRO 17 -7.574 -4.403 -5.070 6 HD2 PRO 17 HD2 PRO 17 -4.708 -3.656 -4.686 7 HD3 PRO 17 HD3 PRO 17 -6.126 -2.613 -4.919 No H/Q in entry = 7 In of MODEL 19 1 H ALA 18 H ALA 18 -7.371 -5.763 -0.317 2 HA ALA 18 HA ALA 18 -5.093 -5.643 1.305 3 HB1 ALA 18 HB1 ALA 18 -7.547 -6.142 1.926 4 HB3 ALA 18 HB2 ALA 18 -6.265 -6.935 2.841 5 HB2 ALA 18 HB3 ALA 18 -7.130 -7.821 1.585 No H/Q in entry = 5 In of MODEL 19 1 H GLY 19 H GLY 19 -3.188 -6.496 0.750 2 HA3 GLY 19 HA2 GLY 19 -1.924 -8.597 0.858 3 HA2 GLY 19 HA3 GLY 19 -3.166 -9.307 -0.162 No H/Q in entry = 3 In of MODEL 19 1 H THR 20 H THR 20 -2.020 -6.086 -0.790 2 HA THR 20 HA THR 20 -0.572 -7.109 -3.144 3 HB THR 20 HB THR 20 -2.065 -4.494 -2.863 4 HG1 THR 20 HG1 THR 20 -3.691 -5.467 -3.773 5 HG23 THR 20 HG21 THR 20 -0.550 -3.938 -4.467 6 HG22 THR 20 HG22 THR 20 -1.796 -4.689 -5.463 7 HG21 THR 20 HG23 THR 20 -0.354 -5.602 -5.019 No H/Q in entry = 7 In of MODEL 19 1 H THR 21 H THR 21 1.543 -6.798 -3.053 2 HA THR 21 HA THR 21 2.828 -5.268 -1.078 3 HB THR 21 HB THR 21 4.023 -7.085 -2.041 4 HG1 THR 21 HG1 THR 21 5.443 -5.472 -1.567 5 HG21 THR 21 HG21 THR 21 2.876 -6.322 -4.465 6 HG23 THR 21 HG22 THR 21 3.973 -7.671 -4.168 7 HG22 THR 21 HG23 THR 21 4.614 -6.106 -4.668 No H/Q in entry = 7 In of MODEL 19 1 H CYS 22 H CYS 22 3.339 -3.180 -0.955 2 HA CYS 22 HA CYS 22 2.587 -1.420 -3.131 3 HB2 CYS 22 HB2 CYS 22 3.024 0.391 -1.542 4 HB3 CYS 22 HB3 CYS 22 1.980 -0.832 -0.826 No H/Q in entry = 4 In of MODEL 19 1 H TRP 23 H TRP 23 5.487 -2.629 -1.608 2 HA TRP 23 HA TRP 23 7.101 -1.022 -3.478 3 HB2 TRP 23 HB2 TRP 23 7.305 -1.167 -0.705 4 HB3 TRP 23 HB3 TRP 23 8.602 -2.208 -1.283 5 HD1 TRP 23 HD1 TRP 23 8.899 0.759 0.131 6 HE1 TRP 23 HE1 TRP 23 10.337 2.505 -1.096 7 HE3 TRP 23 HE3 TRP 23 8.801 -1.261 -4.567 8 HZ2 TRP 23 HZ2 TRP 23 11.302 2.966 -3.708 9 HZ3 TRP 23 HZ3 TRP 23 10.007 -0.104 -6.372 10 HH2 TRP 23 HH2 TRP 23 11.231 1.966 -5.951 No H/Q in entry = 10 In of MODEL 19 1 H ARG 24 H ARG 24 6.946 -2.537 -5.159 2 HA ARG 24 HA ARG 24 8.266 -5.121 -4.652 3 HB2 ARG 24 HB2 ARG 24 5.809 -4.774 -5.696 4 HB3 ARG 24 HB3 ARG 24 6.761 -4.703 -7.172 5 HG2 ARG 24 HG2 ARG 24 6.895 -6.949 -5.174 6 HG3 ARG 24 HG3 ARG 24 5.901 -6.962 -6.632 7 HD2 ARG 24 HD2 ARG 24 7.981 -6.597 -7.961 8 HD3 ARG 24 HD3 ARG 24 8.906 -6.796 -6.474 9 HE ARG 24 HE ARG 24 7.135 -8.987 -6.996 10 HH11 ARG 24 HH11 ARG 24 10.276 -7.647 -7.712 11 HH12 ARG 24 HH12 ARG 24 10.978 -9.179 -8.110 12 HH21 ARG 24 HH21 ARG 24 8.056 -11.004 -7.518 13 HH22 ARG 24 HH22 ARG 24 9.718 -11.085 -8.000 No H/Q in entry = 13 In of MODEL 19 1 H THR 25 H THR 25 10.365 -4.213 -4.862 2 HA THR 25 HA THR 25 11.083 -3.536 -7.640 3 HB THR 25 HB THR 25 11.384 -1.571 -6.295 4 HG1 THR 25 HG1 THR 25 13.648 -1.310 -6.496 5 HG21 THR 25 HG21 THR 25 12.051 -3.361 -4.217 6 HG23 THR 25 HG22 THR 25 11.868 -1.609 -4.145 7 HG22 THR 25 HG23 THR 25 13.444 -2.316 -4.496 No H/Q in entry = 7 In of MODEL 19 1 H SER 26 H SER 26 10.961 -6.175 -6.542 2 HA SER 26 HA SER 26 12.167 -8.102 -6.495 3 HB2 SER 26 HB2 SER 26 13.893 -6.278 -8.112 4 HB3 SER 26 HB3 SER 26 14.569 -7.819 -7.586 5 HG SER 26 HG SER 26 12.337 -7.339 -9.243 No H/Q in entry = 5 In of MODEL 19 1 H VAL 27 H VAL 27 12.196 -6.505 -4.178 2 HA VAL 27 HA VAL 27 14.223 -7.729 -2.689 3 HB VAL 27 HB VAL 27 15.718 -6.167 -3.863 4 HG11 VAL 27 HG11 VAL 27 13.933 -4.389 -4.115 5 HG13 VAL 27 HG12 VAL 27 15.547 -3.820 -3.687 6 HG12 VAL 27 HG13 VAL 27 14.293 -3.927 -2.452 7 HG21 VAL 27 HG21 VAL 27 15.348 -6.223 -0.953 8 HG23 VAL 27 HG22 VAL 27 16.331 -4.884 -1.545 9 HG22 VAL 27 HG23 VAL 27 16.784 -6.546 -1.923 No H/Q in entry = 9 In of MODEL 19 1 H SER 28 H SER 28 12.112 -4.927 -2.986 2 HA SER 28 HA SER 28 11.747 -4.748 -0.114 3 HB2 SER 28 HB2 SER 28 10.311 -3.221 -2.296 4 HB3 SER 28 HB3 SER 28 10.372 -2.813 -0.582 5 HG SER 28 HG SER 28 12.717 -2.664 -0.907 No H/Q in entry = 5 In of MODEL 19 1 H SER 29 H SER 29 9.805 -5.116 0.977 2 HA SER 29 HA SER 29 7.492 -6.134 -0.382 3 HB2 SER 29 HB2 SER 29 8.856 -8.072 1.482 4 HB3 SER 29 HB3 SER 29 7.522 -8.377 0.371 5 HG SER 29 HG SER 29 8.895 -8.398 -1.304 No H/Q in entry = 5 In of MODEL 19 1 H HIS 30 H HIS 30 6.166 -4.774 0.691 2 HA HIS 30 HA HIS 30 6.241 -4.820 3.634 3 HB2 HIS 30 HB2 HIS 30 5.065 -2.729 1.790 4 HB3 HIS 30 HB3 HIS 30 5.074 -2.656 3.549 5 HD1 HIS 30 HD1 HIS 30 6.729 -0.956 4.224 6 HD2 HIS 30 HD2 HIS 30 8.086 -3.241 1.031 7 HE1 HIS 30 HE1 HIS 30 9.063 -0.143 3.760 8 HE2 HIS 30 HE2 HIS 30 9.895 -1.600 1.881 No H/Q in entry = 8 In of MODEL 19 1 H TYR 31 H TYR 31 4.245 -5.307 0.814 2 HA TYR 31 HA TYR 31 2.194 -6.246 0.527 3 HB2 TYR 31 HB2 TYR 31 3.075 -7.327 3.153 4 HB3 TYR 31 HB3 TYR 31 1.371 -7.505 2.746 5 HD1 TYR 31 HD1 TYR 31 4.154 -9.344 2.854 6 HD2 TYR 31 HD2 TYR 31 1.309 -8.094 -0.052 7 HE1 TYR 31 HE1 TYR 31 4.693 -11.315 1.487 8 HE2 TYR 31 HE2 TYR 31 1.840 -10.062 -1.427 9 HH TYR 31 HH TYR 31 4.254 -11.673 -1.480 No H/Q in entry = 9 In of MODEL 19 1 H CYS 32 H CYS 32 0.482 -4.977 0.323 2 HA CYS 32 HA CYS 32 -0.203 -3.076 2.398 3 HB2 CYS 32 HB2 CYS 32 -0.213 -2.678 -0.169 4 HB3 CYS 32 HB3 CYS 32 -1.775 -3.489 -0.129 No H/Q in entry = 4 In of MODEL 19 1 H THR 33 H THR 33 -1.903 -3.186 3.754 2 HA THR 33 HA THR 33 -3.419 -5.674 3.791 3 HB THR 33 HB THR 33 -3.991 -5.150 6.032 4 HG1 THR 33 HG1 THR 33 -3.791 -3.126 6.896 5 HG23 THR 33 HG21 THR 33 -1.986 -5.224 7.043 6 HG22 THR 33 HG22 THR 33 -1.362 -3.834 6.154 7 HG21 THR 33 HG23 THR 33 -1.410 -5.422 5.388 No H/Q in entry = 7 In of MODEL 19 1 H GLY 34 H GLY 34 -3.844 -3.103 2.029 2 HA3 GLY 34 HA2 GLY 34 -5.626 -1.910 1.195 3 HA2 GLY 34 HA3 GLY 34 -6.508 -3.404 1.465 No H/Q in entry = 3 In of MODEL 19 1 H ARG 35 H ARG 35 -5.112 -1.087 3.774 2 HA ARG 35 HA ARG 35 -7.812 -0.392 4.660 3 HB2 ARG 35 HB2 ARG 35 -5.717 -1.772 6.262 4 HB3 ARG 35 HB3 ARG 35 -6.694 -0.553 7.069 5 HG2 ARG 35 HG2 ARG 35 -8.565 -1.819 7.021 6 HG3 ARG 35 HG3 ARG 35 -8.153 -2.565 5.475 7 HD2 ARG 35 HD2 ARG 35 -8.121 -4.098 7.477 8 HD3 ARG 35 HD3 ARG 35 -6.655 -4.081 6.498 9 HE ARG 35 HE ARG 35 -6.578 -2.252 8.711 10 HH11 ARG 35 HH11 ARG 35 -6.018 -5.548 7.712 11 HH12 ARG 35 HH12 ARG 35 -4.890 -5.874 8.985 12 HH21 ARG 35 HH21 ARG 35 -5.095 -2.679 10.386 13 HH22 ARG 35 HH22 ARG 35 -4.366 -4.246 10.503 No H/Q in entry = 13 In of MODEL 19 1 H SER 36 H SER 36 -4.348 0.216 5.051 2 HA SER 36 HA SER 36 -4.963 3.088 5.251 3 HB2 SER 36 HB2 SER 36 -3.246 1.388 6.989 4 HB3 SER 36 HB3 SER 36 -2.666 3.013 6.623 5 HG SER 36 HG SER 36 -4.756 2.202 8.211 No H/Q in entry = 5 In of MODEL 19 1 H CYS 37 H CYS 37 -3.493 4.512 4.288 2 HA CYS 37 HA CYS 37 -2.155 3.469 1.988 3 HB2 CYS 37 HB2 CYS 37 -3.242 5.904 2.662 4 HB3 CYS 37 HB3 CYS 37 -1.515 6.234 2.722 No H/Q in entry = 4 In of MODEL 19 1 H GLU 38 H GLU 38 -1.211 4.092 5.222 2 HA GLU 38 HA GLU 38 1.588 4.473 4.649 3 HB2 GLU 38 HB2 GLU 38 -0.084 4.281 7.112 4 HB3 GLU 38 HB3 GLU 38 1.643 3.982 7.253 5 HG2 GLU 38 HG2 GLU 38 1.731 6.255 5.867 6 HG3 GLU 38 HG3 GLU 38 0.187 6.489 6.684 No H/Q in entry = 6 In of MODEL 19 1 H CYS 39 H CYS 39 2.374 2.700 3.580 2 HA CYS 39 HA CYS 39 1.793 0.025 4.165 3 HB2 CYS 39 HB2 CYS 39 3.419 1.422 2.336 4 HB3 CYS 39 HB3 CYS 39 4.487 0.303 3.174 No H/Q in entry = 4 In of MODEL 19 1 HA PRO 40 HA PRO 40 4.063 -0.730 7.881 2 HB2 PRO 40 HB2 PRO 40 4.483 -3.399 7.664 3 HB3 PRO 40 HB3 PRO 40 2.898 -2.708 8.029 4 HG2 PRO 40 HG2 PRO 40 3.981 -3.687 5.415 5 HG3 PRO 40 HG3 PRO 40 2.377 -3.944 6.129 6 HD2 PRO 40 HD2 PRO 40 2.844 -2.087 4.210 7 HD3 PRO 40 HD3 PRO 40 1.614 -1.872 5.471 No H/Q in entry = 7 In of MODEL 19 1 H SER 41 H SER 41 6.123 -0.334 8.363 2 HA SER 41 HA SER 41 8.190 -0.374 6.454 3 HB2 SER 41 HB2 SER 41 9.630 0.347 8.201 4 HB3 SER 41 HB3 SER 41 8.050 1.035 8.578 5 HG SER 41 HG SER 41 7.742 -0.736 10.024 No H/Q in entry = 5 In of MODEL 19 1 H TYR 42 H TYR 42 7.121 -2.718 8.818 2 HA TYR 42 HA TYR 42 9.440 -4.407 8.488 3 HB2 TYR 42 HB2 TYR 42 8.279 -5.947 9.989 4 HB3 TYR 42 HB3 TYR 42 8.250 -4.312 10.641 5 HD1 TYR 42 HD1 TYR 42 6.222 -6.927 9.011 6 HD2 TYR 42 HD2 TYR 42 6.189 -3.150 10.968 7 HE1 TYR 42 HE1 TYR 42 3.775 -7.059 9.210 8 HE2 TYR 42 HE2 TYR 42 3.741 -3.271 11.174 9 HH TYR 42 HH TYR 42 1.839 -5.066 9.463 No H/Q in entry = 9 In of MODEL 19 1 HA PRO 43 HA PRO 43 8.008 -6.747 5.033 2 HB2 PRO 43 HB2 PRO 43 9.186 -9.144 5.510 3 HB3 PRO 43 HB3 PRO 43 10.089 -7.722 4.978 4 HG2 PRO 43 HG2 PRO 43 9.777 -8.844 7.736 5 HG3 PRO 43 HG3 PRO 43 11.234 -8.222 6.940 6 HD2 PRO 43 HD2 PRO 43 9.808 -6.759 8.716 7 HD3 PRO 43 HD3 PRO 43 10.673 -6.024 7.352 No H/Q in entry = 7 In of MODEL 19 1 H GLY 44 H GLY 44 6.097 -7.663 4.631 2 HA3 GLY 44 HA2 GLY 44 4.542 -9.462 4.814 3 HA2 GLY 44 HA3 GLY 44 5.088 -9.725 6.463 No H/Q in entry = 3 In of MODEL 20 1 H1 ALA 1 H1 ALA 1 -12.888 15.808 0.181 2 H2 ALA 1 H3 ALA 1 -13.628 17.337 0.412 3 H3 ALA 1 H2 ALA 1 -13.919 16.066 1.528 4 HA ALA 1 HA ALA 1 -15.795 16.115 0.269 5 HB3 ALA 1 HB1 ALA 1 -13.918 16.875 -1.887 6 HB1 ALA 1 HB2 ALA 1 -15.524 17.497 -1.505 7 HB2 ALA 1 HB3 ALA 1 -15.352 15.963 -2.359 No H/Q in entry = 7 In of MODEL 20 1 H MET 2 H MET 2 -13.268 14.551 -1.701 2 HA MET 2 HA MET 2 -14.734 12.042 -1.556 3 HB2 MET 2 HB2 MET 2 -13.532 13.120 -3.639 4 HB3 MET 2 HB3 MET 2 -12.115 12.323 -2.970 5 HG2 MET 2 HG2 MET 2 -12.866 10.251 -3.472 6 HG3 MET 2 HG3 MET 2 -14.558 10.687 -3.242 7 HE2 MET 2 HE1 MET 2 -14.551 13.416 -5.512 8 HE1 MET 2 HE2 MET 2 -15.726 12.369 -4.716 9 HE3 MET 2 HE3 MET 2 -15.594 12.369 -6.475 No H/Q in entry = 9 In of MODEL 20 1 H ASP 3 H ASP 3 -11.787 13.489 -0.360 2 HA ASP 3 HA ASP 3 -10.249 12.810 1.170 3 HB2 ASP 3 HB2 ASP 3 -12.673 11.236 1.888 4 HB3 ASP 3 HB3 ASP 3 -11.146 10.759 2.625 No H/Q in entry = 4 In of MODEL 20 1 H CYS 4 H CYS 4 -8.470 11.937 0.342 2 HA CYS 4 HA CYS 4 -8.523 9.089 -0.382 3 HB2 CYS 4 HB2 CYS 4 -6.956 11.155 -1.929 4 HB3 CYS 4 HB3 CYS 4 -7.203 9.461 -2.341 No H/Q in entry = 4 In of MODEL 20 1 H THR 5 H THR 5 -7.308 8.150 1.127 2 HA THR 5 HA THR 5 -5.237 9.449 2.555 3 HB THR 5 HB THR 5 -5.713 6.478 2.262 4 HG1 THR 5 HG1 THR 5 -6.848 8.388 4.014 5 HG21 THR 5 HG21 THR 5 -3.562 7.155 3.338 6 HG23 THR 5 HG22 THR 5 -4.644 6.205 4.356 7 HG22 THR 5 HG23 THR 5 -4.516 7.948 4.591 No H/Q in entry = 7 In of MODEL 20 1 H THR 6 H THR 6 -4.043 10.293 0.681 2 HA THR 6 HA THR 6 -2.743 8.790 -1.237 3 HB THR 6 HB THR 6 -1.040 10.648 -1.251 4 HG1 THR 6 HG1 THR 6 -2.665 11.733 0.799 5 HG22 THR 6 HG21 THR 6 -3.608 12.075 -1.085 6 HG21 THR 6 HG22 THR 6 -3.537 10.718 -2.209 7 HG23 THR 6 HG23 THR 6 -2.394 12.053 -2.364 No H/Q in entry = 7 In of MODEL 20 1 H GLY 7 H GLY 7 -1.444 7.102 -1.003 2 HA3 GLY 7 HA2 GLY 7 0.925 7.263 0.602 3 HA2 GLY 7 HA3 GLY 7 -0.265 6.169 1.289 No H/Q in entry = 3 In of MODEL 20 1 HA PRO 8 HA PRO 8 2.631 4.149 -1.988 2 HB2 PRO 8 HB2 PRO 8 2.998 2.350 0.357 3 HB3 PRO 8 HB3 PRO 8 4.179 2.896 -0.838 4 HG2 PRO 8 HG2 PRO 8 4.162 3.925 1.616 5 HG3 PRO 8 HG3 PRO 8 4.482 4.947 0.203 6 HD2 PRO 8 HD2 PRO 8 2.006 4.714 1.854 7 HD3 PRO 8 HD3 PRO 8 2.716 6.145 1.079 No H/Q in entry = 7 In of MODEL 20 1 H CYS 9 H CYS 9 0.287 3.012 0.385 2 HA CYS 9 HA CYS 9 -0.422 0.756 -1.340 3 HB2 CYS 9 HB2 CYS 9 -0.082 0.525 1.185 4 HB3 CYS 9 HB3 CYS 9 -1.611 1.379 1.359 No H/Q in entry = 4 In of MODEL 20 1 H CYS 10 H CYS 10 -1.032 3.524 -2.064 2 HA CYS 10 HA CYS 10 -3.955 3.261 -2.269 3 HB2 CYS 10 HB2 CYS 10 -2.619 5.262 -0.852 4 HB3 CYS 10 HB3 CYS 10 -3.066 6.026 -2.372 No H/Q in entry = 4 In of MODEL 20 1 H ARG 11 H ARG 11 -4.312 2.765 -4.338 2 HA ARG 11 HA ARG 11 -2.635 3.184 -6.491 3 HB2 ARG 11 HB2 ARG 11 -4.956 1.880 -6.174 4 HB3 ARG 11 HB3 ARG 11 -5.547 3.294 -7.035 5 HG2 ARG 11 HG2 ARG 11 -4.444 2.758 -8.963 6 HG3 ARG 11 HG3 ARG 11 -3.177 1.865 -8.119 7 HD2 ARG 11 HD2 ARG 11 -4.785 0.469 -9.466 8 HD3 ARG 11 HD3 ARG 11 -4.592 -0.002 -7.778 9 HE ARG 11 HE ARG 11 -6.755 1.767 -7.971 10 HH11 ARG 11 HH11 ARG 11 -5.876 -1.472 -8.928 11 HH12 ARG 11 HH12 ARG 11 -7.505 -2.058 -8.894 12 HH21 ARG 11 HH21 ARG 11 -8.898 0.998 -7.926 13 HH22 ARG 11 HH22 ARG 11 -9.221 -0.656 -8.326 No H/Q in entry = 13 In of MODEL 20 1 H GLN 12 H GLN 12 -4.907 5.348 -5.026 2 HA GLN 12 HA GLN 12 -3.827 7.701 -5.919 3 HB2 GLN 12 HB2 GLN 12 -4.345 7.119 -8.204 4 HB3 GLN 12 HB3 GLN 12 -5.998 6.705 -7.776 5 HG2 GLN 12 HG2 GLN 12 -5.488 9.396 -6.990 6 HG3 GLN 12 HG3 GLN 12 -4.979 9.178 -8.664 7 HE21 GLN 12 HE21 GLN 12 -7.590 7.566 -6.927 8 HE22 GLN 12 HE22 GLN 12 -8.867 8.158 -7.930 No H/Q in entry = 8 In of MODEL 20 1 H CYS 13 H CYS 13 -6.692 5.894 -5.121 2 HA CYS 13 HA CYS 13 -7.400 7.583 -2.988 3 HB2 CYS 13 HB2 CYS 13 -8.078 9.056 -4.905 4 HB3 CYS 13 HB3 CYS 13 -9.253 7.828 -5.363 No H/Q in entry = 4 In of MODEL 20 1 H LYS 14 H LYS 14 -7.077 4.779 -3.590 2 HA LYS 14 HA LYS 14 -9.497 3.815 -2.360 3 HB2 LYS 14 HB2 LYS 14 -9.583 3.785 -5.052 4 HB3 LYS 14 HB3 LYS 14 -8.769 2.251 -4.773 5 HG2 LYS 14 HG2 LYS 14 -10.915 1.528 -4.743 6 HG3 LYS 14 HG3 LYS 14 -10.746 1.944 -3.036 7 HD2 LYS 14 HD2 LYS 14 -11.521 4.326 -4.056 8 HD3 LYS 14 HD3 LYS 14 -12.351 3.220 -5.153 9 HE2 LYS 14 HE2 LYS 14 -13.945 3.255 -3.560 10 HE3 LYS 14 HE3 LYS 14 -12.908 2.056 -2.787 11 HZ3 LYS 14 HZ1 LYS 14 -12.236 3.516 -1.213 12 HZ2 LYS 14 HZ2 LYS 14 -13.739 4.219 -1.541 13 HZ1 LYS 14 HZ3 LYS 14 -12.336 4.863 -2.232 No H/Q in entry = 13 In of MODEL 20 1 H LEU 15 H LEU 15 -8.623 2.762 -0.702 2 HA LEU 15 HA LEU 15 -6.089 1.813 -0.389 3 HB2 LEU 15 HB2 LEU 15 -8.360 1.778 1.114 4 HB3 LEU 15 HB3 LEU 15 -8.129 0.067 0.807 5 HG LEU 15 HG LEU 15 -5.732 1.534 1.716 6 HD12 LEU 15 HD11 LEU 15 -6.891 0.943 4.115 7 HD11 LEU 15 HD12 LEU 15 -8.248 1.600 3.201 8 HD13 LEU 15 HD13 LEU 15 -6.779 2.554 3.407 9 HD22 LEU 15 HD21 LEU 15 -5.283 -0.689 1.631 10 HD21 LEU 15 HD22 LEU 15 -6.955 -1.153 1.946 11 HD23 LEU 15 HD23 LEU 15 -5.922 -0.620 3.273 No H/Q in entry = 11 In of MODEL 20 1 H LYS 16 H LYS 16 -4.998 0.581 -1.762 2 HA LYS 16 HA LYS 16 -5.915 -1.155 -3.648 3 HB2 LYS 16 HB2 LYS 16 -3.354 -0.989 -2.123 4 HB3 LYS 16 HB3 LYS 16 -3.622 -2.382 -3.161 5 HG2 LYS 16 HG2 LYS 16 -4.207 -0.608 -4.961 6 HG3 LYS 16 HG3 LYS 16 -3.331 0.495 -3.897 7 HD2 LYS 16 HD2 LYS 16 -2.059 -2.106 -4.580 8 HD3 LYS 16 HD3 LYS 16 -2.107 -0.850 -5.820 9 HE2 LYS 16 HE2 LYS 16 -1.079 -0.373 -3.032 10 HE3 LYS 16 HE3 LYS 16 -0.044 -0.892 -4.362 11 HZ2 LYS 16 HZ1 LYS 16 -0.448 1.647 -3.768 12 HZ1 LYS 16 HZ2 LYS 16 -1.733 1.432 -4.846 13 HZ3 LYS 16 HZ3 LYS 16 -0.148 1.122 -5.348 No H/Q in entry = 13 In of MODEL 20 1 HA PRO 17 HA PRO 17 -7.601 -4.841 -1.940 2 HB2 PRO 17 HB2 PRO 17 -5.558 -6.351 -3.500 3 HB3 PRO 17 HB3 PRO 17 -7.313 -6.548 -3.458 4 HG2 PRO 17 HG2 PRO 17 -6.131 -5.368 -5.530 5 HG3 PRO 17 HG3 PRO 17 -7.680 -4.771 -4.904 6 HD2 PRO 17 HD2 PRO 17 -4.938 -3.641 -4.576 7 HD3 PRO 17 HD3 PRO 17 -6.494 -2.803 -4.738 No H/Q in entry = 7 In of MODEL 20 1 H ALA 18 H ALA 18 -7.299 -5.944 -0.095 2 HA ALA 18 HA ALA 18 -4.974 -5.663 1.441 3 HB2 ALA 18 HB1 ALA 18 -6.759 -7.963 2.003 4 HB1 ALA 18 HB2 ALA 18 -7.475 -6.351 2.036 5 HB3 ALA 18 HB3 ALA 18 -6.115 -6.734 3.091 No H/Q in entry = 5 In of MODEL 20 1 H GLY 19 H GLY 19 -3.056 -6.482 0.888 2 HA3 GLY 19 HA2 GLY 19 -1.705 -8.517 1.031 3 HA2 GLY 19 HA3 GLY 19 -2.958 -9.329 0.105 No H/Q in entry = 3 In of MODEL 20 1 H THR 20 H THR 20 -1.950 -6.104 -0.719 2 HA THR 20 HA THR 20 -0.578 -7.185 -3.093 3 HB THR 20 HB THR 20 -2.154 -4.614 -2.853 4 HG1 THR 20 HG1 THR 20 -3.695 -5.644 -4.029 5 HG22 THR 20 HG21 THR 20 -1.229 -5.821 -5.422 6 HG21 THR 20 HG22 THR 20 -0.197 -4.712 -4.518 7 HG23 THR 20 HG23 THR 20 -1.779 -4.179 -5.089 No H/Q in entry = 7 In of MODEL 20 1 H THR 21 H THR 21 1.458 -6.549 -3.454 2 HA THR 21 HA THR 21 2.937 -5.191 -1.505 3 HB THR 21 HB THR 21 4.293 -4.955 -3.995 4 HG1 THR 21 HG1 THR 21 3.771 -6.679 -5.070 5 HG23 THR 21 HG21 THR 21 5.584 -5.488 -2.140 6 HG22 THR 21 HG22 THR 21 5.548 -6.980 -3.080 7 HG21 THR 21 HG23 THR 21 4.517 -6.808 -1.659 No H/Q in entry = 7 In of MODEL 20 1 H CYS 22 H CYS 22 3.838 -3.130 -1.430 2 HA CYS 22 HA CYS 22 2.316 -1.112 -2.904 3 HB2 CYS 22 HB2 CYS 22 3.294 0.470 -1.219 4 HB3 CYS 22 HB3 CYS 22 2.282 -0.793 -0.526 No H/Q in entry = 4 In of MODEL 20 1 H TRP 23 H TRP 23 5.556 -2.330 -2.455 2 HA TRP 23 HA TRP 23 6.468 -0.523 -4.584 3 HB2 TRP 23 HB2 TRP 23 7.356 0.298 -2.454 4 HB3 TRP 23 HB3 TRP 23 8.035 -1.289 -2.114 5 HD1 TRP 23 HD1 TRP 23 8.346 0.262 -5.599 6 HE1 TRP 23 HE1 TRP 23 10.828 0.770 -6.053 7 HE3 TRP 23 HE3 TRP 23 10.248 -0.762 -0.964 8 HZ2 TRP 23 HZ2 TRP 23 13.269 0.740 -4.636 9 HZ3 TRP 23 HZ3 TRP 23 12.667 -0.498 -0.597 10 HH2 TRP 23 HH2 TRP 23 14.145 0.238 -2.396 No H/Q in entry = 10 In of MODEL 20 1 H ARG 24 H ARG 24 7.994 -3.135 -2.737 2 HA ARG 24 HA ARG 24 9.033 -5.054 -3.380 3 HB2 ARG 24 HB2 ARG 24 6.550 -5.293 -4.277 4 HB3 ARG 24 HB3 ARG 24 7.354 -5.234 -5.839 5 HG2 ARG 24 HG2 ARG 24 8.890 -7.064 -4.658 6 HG3 ARG 24 HG3 ARG 24 7.396 -7.331 -3.758 7 HD2 ARG 24 HD2 ARG 24 6.883 -8.685 -5.477 8 HD3 ARG 24 HD3 ARG 24 6.445 -7.182 -6.287 9 HE ARG 24 HE ARG 24 8.155 -7.561 -7.737 10 HH11 ARG 24 HH11 ARG 24 8.858 -9.265 -4.774 11 HH12 ARG 24 HH12 ARG 24 10.307 -9.988 -5.386 12 HH21 ARG 24 HH21 ARG 24 10.060 -8.511 -8.545 13 HH22 ARG 24 HH22 ARG 24 10.991 -9.560 -7.527 No H/Q in entry = 13 In of MODEL 20 1 H THR 25 H THR 25 11.013 -4.049 -3.859 2 HA THR 25 HA THR 25 11.531 -3.104 -6.541 3 HB THR 25 HB THR 25 12.601 -1.924 -4.739 4 HG1 THR 25 HG1 THR 25 14.553 -3.512 -6.042 5 HG22 THR 25 HG21 THR 25 14.386 -3.029 -3.388 6 HG21 THR 25 HG22 THR 25 13.767 -4.579 -3.958 7 HG23 THR 25 HG23 THR 25 12.739 -3.520 -2.993 No H/Q in entry = 7 In of MODEL 20 1 H SER 26 H SER 26 12.361 -5.884 -4.546 2 HA SER 26 HA SER 26 12.596 -7.660 -6.685 3 HB2 SER 26 HB2 SER 26 15.227 -7.955 -6.225 4 HB3 SER 26 HB3 SER 26 14.597 -6.919 -7.506 5 HG SER 26 HG SER 26 16.214 -6.089 -5.817 No H/Q in entry = 5 In of MODEL 20 1 H VAL 27 H VAL 27 13.755 -6.821 -3.469 2 HA VAL 27 HA VAL 27 13.340 -9.624 -2.659 3 HB VAL 27 HB VAL 27 15.234 -7.678 -1.343 4 HG13 VAL 27 HG11 VAL 27 15.712 -9.284 0.165 5 HG12 VAL 27 HG12 VAL 27 15.537 -10.588 -1.009 6 HG11 VAL 27 HG13 VAL 27 14.106 -9.876 -0.263 7 HG22 VAL 27 HG21 VAL 27 16.908 -8.295 -2.702 8 HG21 VAL 27 HG22 VAL 27 15.626 -8.787 -3.808 9 HG23 VAL 27 HG23 VAL 27 16.380 -9.977 -2.748 No H/Q in entry = 9 In of MODEL 20 1 H SER 28 H SER 28 13.080 -6.241 -1.706 2 HA SER 28 HA SER 28 11.615 -6.876 0.701 3 HB2 SER 28 HB2 SER 28 12.833 -4.491 -0.491 4 HB3 SER 28 HB3 SER 28 11.293 -4.167 0.305 5 HG SER 28 HG SER 28 12.147 -5.178 2.176 No H/Q in entry = 5 In of MODEL 20 1 H SER 29 H SER 29 9.805 -7.994 -0.112 2 HA SER 29 HA SER 29 7.969 -6.491 -1.824 3 HB2 SER 29 HB2 SER 29 7.693 -9.339 -0.842 4 HB3 SER 29 HB3 SER 29 6.787 -8.568 -2.143 5 HG SER 29 HG SER 29 9.601 -8.921 -2.169 No H/Q in entry = 5 In of MODEL 20 1 H HIS 30 H HIS 30 7.471 -4.955 -0.124 2 HA HIS 30 HA HIS 30 6.202 -5.806 2.288 3 HB2 HIS 30 HB2 HIS 30 6.291 -3.103 0.934 4 HB3 HIS 30 HB3 HIS 30 5.634 -3.391 2.542 5 HD1 HIS 30 HD1 HIS 30 7.266 -2.424 4.129 6 HD2 HIS 30 HD2 HIS 30 9.137 -4.539 1.080 7 HE1 HIS 30 HE1 HIS 30 9.716 -2.396 4.697 8 HE2 HIS 30 HE2 HIS 30 10.837 -3.607 2.793 No H/Q in entry = 8 In of MODEL 20 1 H TYR 31 H TYR 31 4.401 -7.018 1.975 2 HA TYR 31 HA TYR 31 2.422 -6.381 0.007 3 HB2 TYR 31 HB2 TYR 31 2.628 -8.387 2.230 4 HB3 TYR 31 HB3 TYR 31 1.089 -8.131 1.414 5 HD1 TYR 31 HD1 TYR 31 1.188 -8.248 -1.212 6 HD2 TYR 31 HD2 TYR 31 4.098 -9.958 1.378 7 HE1 TYR 31 HE1 TYR 31 1.886 -9.772 -3.012 8 HE2 TYR 31 HE2 TYR 31 4.804 -11.486 -0.414 9 HH TYR 31 HH TYR 31 3.696 -12.484 -2.527 No H/Q in entry = 9 In of MODEL 20 1 H CYS 32 H CYS 32 0.161 -5.912 0.507 2 HA CYS 32 HA CYS 32 -0.026 -3.960 2.680 3 HB2 CYS 32 HB2 CYS 32 -1.454 -4.348 0.083 4 HB3 CYS 32 HB3 CYS 32 -2.278 -3.497 1.384 No H/Q in entry = 4 In of MODEL 20 1 H THR 33 H THR 33 -1.898 -3.892 4.034 2 HA THR 33 HA THR 33 -3.072 -6.556 4.463 3 HB THR 33 HB THR 33 -1.840 -5.904 6.385 4 HG1 THR 33 HG1 THR 33 -4.516 -5.165 6.946 5 HG21 THR 33 HG21 THR 33 -2.780 -3.230 5.747 6 HG23 THR 33 HG22 THR 33 -1.355 -3.752 6.645 7 HG22 THR 33 HG23 THR 33 -2.914 -3.629 7.460 No H/Q in entry = 7 In of MODEL 20 1 H GLY 34 H GLY 34 -3.926 -4.067 2.766 2 HA3 GLY 34 HA2 GLY 34 -5.884 -2.992 2.219 3 HA2 GLY 34 HA3 GLY 34 -6.642 -4.494 2.726 No H/Q in entry = 3 In of MODEL 20 1 H ARG 35 H ARG 35 -4.837 -2.561 4.989 2 HA ARG 35 HA ARG 35 -7.353 -1.945 6.377 3 HB2 ARG 35 HB2 ARG 35 -5.423 -3.307 7.457 4 HB3 ARG 35 HB3 ARG 35 -4.632 -1.747 7.631 5 HG2 ARG 35 HG2 ARG 35 -6.031 -1.063 9.265 6 HG3 ARG 35 HG3 ARG 35 -7.419 -1.915 8.586 7 HD2 ARG 35 HD2 ARG 35 -5.855 -4.000 9.305 8 HD3 ARG 35 HD3 ARG 35 -5.402 -2.818 10.533 9 HE ARG 35 HE ARG 35 -7.818 -4.280 10.413 10 HH11 ARG 35 HH11 ARG 35 -6.580 -1.114 11.201 11 HH12 ARG 35 HH12 ARG 35 -7.852 -0.758 12.321 12 HH21 ARG 35 HH21 ARG 35 -9.492 -3.813 11.885 13 HH22 ARG 35 HH22 ARG 35 -9.505 -2.290 12.710 No H/Q in entry = 13 In of MODEL 20 1 H SER 36 H SER 36 -4.449 -0.540 5.040 2 HA SER 36 HA SER 36 -5.662 2.094 5.186 3 HB2 SER 36 HB2 SER 36 -4.054 1.510 7.245 4 HB3 SER 36 HB3 SER 36 -2.826 2.013 6.084 5 HG SER 36 HG SER 36 -3.427 3.999 6.370 No H/Q in entry = 5 In of MODEL 20 1 H CYS 37 H CYS 37 -4.142 3.738 4.067 2 HA CYS 37 HA CYS 37 -3.244 2.480 1.588 3 HB2 CYS 37 HB2 CYS 37 -4.200 5.190 2.350 4 HB3 CYS 37 HB3 CYS 37 -3.051 5.085 1.021 No H/Q in entry = 4 In of MODEL 20 1 H GLU 38 H GLU 38 -1.783 2.928 4.357 2 HA GLU 38 HA GLU 38 0.710 3.950 3.164 3 HB2 GLU 38 HB2 GLU 38 -0.491 5.147 5.194 4 HB3 GLU 38 HB3 GLU 38 0.314 3.890 6.123 5 HG2 GLU 38 HG2 GLU 38 2.047 5.262 4.209 6 HG3 GLU 38 HG3 GLU 38 1.392 6.299 5.476 No H/Q in entry = 6 In of MODEL 20 1 H CYS 39 H CYS 39 2.101 2.373 2.755 2 HA CYS 39 HA CYS 39 1.890 -0.255 3.677 3 HB2 CYS 39 HB2 CYS 39 3.430 1.061 1.808 4 HB3 CYS 39 HB3 CYS 39 4.622 0.558 3.001 No H/Q in entry = 4 In of MODEL 20 1 HA PRO 40 HA PRO 40 3.454 -0.352 7.796 2 HB2 PRO 40 HB2 PRO 40 5.082 -2.678 6.893 3 HB3 PRO 40 HB3 PRO 40 3.963 -2.548 8.254 4 HG2 PRO 40 HG2 PRO 40 3.265 -3.859 6.046 5 HG3 PRO 40 HG3 PRO 40 2.092 -2.853 6.917 6 HD2 PRO 40 HD2 PRO 40 3.554 -2.293 4.375 7 HD3 PRO 40 HD3 PRO 40 1.898 -1.860 4.845 No H/Q in entry = 7 In of MODEL 20 1 H SER 41 H SER 41 5.640 -0.649 8.977 2 HA SER 41 HA SER 41 7.657 0.889 7.491 3 HB2 SER 41 HB2 SER 41 7.055 0.684 10.442 4 HB3 SER 41 HB3 SER 41 8.531 1.424 9.824 5 HG SER 41 HG SER 41 7.242 2.921 8.708 No H/Q in entry = 5 In of MODEL 20 1 H TYR 42 H TYR 42 7.355 -1.996 7.296 2 HA TYR 42 HA TYR 42 10.093 -2.719 7.752 3 HB2 TYR 42 HB2 TYR 42 9.424 -4.801 9.084 4 HB3 TYR 42 HB3 TYR 42 9.439 -3.268 9.949 5 HD1 TYR 42 HD1 TYR 42 7.049 -5.347 7.958 6 HD2 TYR 42 HD2 TYR 42 7.651 -2.831 11.335 7 HE1 TYR 42 HE1 TYR 42 4.717 -5.720 8.644 8 HE2 TYR 42 HE2 TYR 42 5.322 -3.197 12.031 9 HH TYR 42 HH TYR 42 3.355 -5.618 10.672 No H/Q in entry = 9 In of MODEL 20 1 HA PRO 43 HA PRO 43 9.288 -5.320 4.290 2 HB2 PRO 43 HB2 PRO 43 11.014 -7.378 4.689 3 HB3 PRO 43 HB3 PRO 43 11.542 -5.763 4.201 4 HG2 PRO 43 HG2 PRO 43 11.534 -7.011 6.923 5 HG3 PRO 43 HG3 PRO 43 12.790 -6.029 6.146 6 HD2 PRO 43 HD2 PRO 43 11.068 -5.012 7.969 7 HD3 PRO 43 HD3 PRO 43 11.714 -4.047 6.626 No H/Q in entry = 7 In of MODEL 20 1 H GLY 44 H GLY 44 8.559 -7.480 3.613 2 HA3 GLY 44 HA2 GLY 44 6.475 -8.444 5.254 3 HA2 GLY 44 HA3 GLY 44 7.062 -9.211 3.786 No H/Q in entry = 3 In of MODEL 21 1 H1 ALA 1 H2 ALA 1 -13.245 18.900 3.469 2 H2 ALA 1 H1 ALA 1 -11.960 20.012 3.711 3 H3 ALA 1 H3 ALA 1 -12.025 19.078 2.275 4 HA ALA 1 HA ALA 1 -10.397 18.214 3.737 5 HB1 ALA 1 HB1 ALA 1 -10.921 18.781 5.886 6 HB2 ALA 1 HB2 ALA 1 -11.474 17.106 5.876 7 HB3 ALA 1 HB3 ALA 1 -12.635 18.419 5.683 No H/Q in entry = 7 In of MODEL 21 1 H MET 2 H MET 2 -10.675 16.931 1.804 2 HA MET 2 HA MET 2 -12.628 14.843 1.711 3 HB2 MET 2 HB2 MET 2 -10.213 15.541 0.067 4 HB3 MET 2 HB3 MET 2 -11.052 14.016 -0.179 5 HG2 MET 2 HG2 MET 2 -11.834 15.657 -1.757 6 HG3 MET 2 HG3 MET 2 -13.125 15.240 -0.632 7 HE1 MET 2 HE1 MET 2 -14.589 16.697 -0.704 8 HE3 MET 2 HE2 MET 2 -14.373 18.353 -1.270 9 HE2 MET 2 HE3 MET 2 -14.554 18.027 0.454 No H/Q in entry = 9 In of MODEL 21 1 H ASP 3 H ASP 3 -11.953 12.522 1.438 2 HA ASP 3 HA ASP 3 -9.667 11.810 3.134 3 HB2 ASP 3 HB2 ASP 3 -11.124 9.997 4.151 4 HB3 ASP 3 HB3 ASP 3 -11.486 11.644 4.658 No H/Q in entry = 4 In of MODEL 21 1 H CYS 4 H CYS 4 -8.691 11.341 1.062 2 HA CYS 4 HA CYS 4 -9.747 8.942 -0.264 3 HB2 CYS 4 HB2 CYS 4 -7.970 11.183 -1.167 4 HB3 CYS 4 HB3 CYS 4 -7.905 9.629 -1.991 No H/Q in entry = 4 In of MODEL 21 1 H THR 5 H THR 5 -7.046 10.191 1.539 2 HA THR 5 HA THR 5 -5.222 9.196 2.462 3 HB THR 5 HB THR 5 -6.138 6.448 1.814 4 HG1 THR 5 HG1 THR 5 -8.086 6.831 2.449 5 HG23 THR 5 HG21 THR 5 -4.328 6.682 3.362 6 HG22 THR 5 HG22 THR 5 -5.755 6.115 4.230 7 HG21 THR 5 HG23 THR 5 -5.263 7.805 4.350 No H/Q in entry = 7 In of MODEL 21 1 H THR 6 H THR 6 -4.433 10.122 0.267 2 HA THR 6 HA THR 6 -3.752 8.377 -1.836 3 HB THR 6 HB THR 6 -1.882 10.286 -2.101 4 HG1 THR 6 HG1 THR 6 -2.406 12.106 -1.063 5 HG21 THR 6 HG21 THR 6 -4.206 9.798 -3.342 6 HG23 THR 6 HG22 THR 6 -3.198 11.208 -3.667 7 HG22 THR 6 HG23 THR 6 -4.583 11.344 -2.583 No H/Q in entry = 7 In of MODEL 21 1 H GLY 7 H GLY 7 -1.984 7.137 -2.243 2 HA3 GLY 7 HA2 GLY 7 0.523 7.264 -1.108 3 HA2 GLY 7 HA3 GLY 7 -0.426 6.273 -0.010 No H/Q in entry = 3 In of MODEL 21 1 HA PRO 8 HA PRO 8 1.380 3.568 -3.374 2 HB2 PRO 8 HB2 PRO 8 2.429 1.703 -1.701 3 HB3 PRO 8 HB3 PRO 8 3.310 3.153 -2.198 4 HG2 PRO 8 HG2 PRO 8 1.806 2.627 0.336 5 HG3 PRO 8 HG3 PRO 8 3.385 3.403 0.113 6 HD2 PRO 8 HD2 PRO 8 1.116 4.819 0.521 7 HD3 PRO 8 HD3 PRO 8 2.447 5.424 -0.485 No H/Q in entry = 7 In of MODEL 21 1 H CYS 9 H CYS 9 -0.495 2.945 -0.475 2 HA CYS 9 HA CYS 9 -1.629 0.520 -1.664 3 HB2 CYS 9 HB2 CYS 9 -1.659 1.674 1.115 4 HB3 CYS 9 HB3 CYS 9 -2.785 0.406 0.643 No H/Q in entry = 4 In of MODEL 21 1 H CYS 10 H CYS 10 -2.254 3.104 -2.769 2 HA CYS 10 HA CYS 10 -5.151 2.951 -2.570 3 HB2 CYS 10 HB2 CYS 10 -3.711 4.943 -1.190 4 HB3 CYS 10 HB3 CYS 10 -4.421 5.738 -2.588 No H/Q in entry = 4 In of MODEL 21 1 H ARG 11 H ARG 11 -6.216 4.296 -4.263 2 HA ARG 11 HA ARG 11 -4.829 5.460 -6.398 3 HB2 ARG 11 HB2 ARG 11 -5.052 3.734 -8.122 4 HB3 ARG 11 HB3 ARG 11 -4.000 3.196 -6.820 5 HG2 ARG 11 HG2 ARG 11 -5.870 1.909 -5.871 6 HG3 ARG 11 HG3 ARG 11 -6.878 2.409 -7.231 7 HD2 ARG 11 HD2 ARG 11 -4.269 1.178 -7.885 8 HD3 ARG 11 HD3 ARG 11 -5.494 0.115 -7.195 9 HE ARG 11 HE ARG 11 -6.470 1.727 -9.360 10 HH11 ARG 11 HH11 ARG 11 -4.821 -1.234 -8.529 11 HH12 ARG 11 HH12 ARG 11 -5.267 -2.041 -9.995 12 HH21 ARG 11 HH21 ARG 11 -7.058 0.667 -11.289 13 HH22 ARG 11 HH22 ARG 11 -6.537 -0.962 -11.562 No H/Q in entry = 13 In of MODEL 21 1 H GLN 12 H GLN 12 -6.252 6.712 -7.429 2 HA GLN 12 HA GLN 12 -8.215 7.592 -8.182 3 HB2 GLN 12 HB2 GLN 12 -8.650 4.671 -8.349 4 HB3 GLN 12 HB3 GLN 12 -10.089 5.677 -8.415 5 HG2 GLN 12 HG2 GLN 12 -9.275 6.835 -10.339 6 HG3 GLN 12 HG3 GLN 12 -7.704 6.046 -10.209 7 HE21 GLN 12 HE21 GLN 12 -11.141 5.388 -10.694 8 HE22 GLN 12 HE22 GLN 12 -10.916 4.008 -11.709 No H/Q in entry = 8 In of MODEL 21 1 H CYS 13 H CYS 13 -7.689 6.858 -5.224 2 HA CYS 13 HA CYS 13 -8.679 7.485 -3.265 3 HB2 CYS 13 HB2 CYS 13 -9.943 9.150 -4.748 4 HB3 CYS 13 HB3 CYS 13 -11.261 7.983 -4.740 No H/Q in entry = 4 In of MODEL 21 1 H LYS 14 H LYS 14 -8.543 4.827 -4.132 2 HA LYS 14 HA LYS 14 -10.728 3.695 -2.568 3 HB2 LYS 14 HB2 LYS 14 -10.947 3.624 -5.268 4 HB3 LYS 14 HB3 LYS 14 -10.042 2.142 -4.990 5 HG2 LYS 14 HG2 LYS 14 -11.949 1.856 -3.128 6 HG3 LYS 14 HG3 LYS 14 -12.830 2.821 -4.314 7 HD2 LYS 14 HD2 LYS 14 -12.880 1.147 -5.830 8 HD3 LYS 14 HD3 LYS 14 -11.261 0.582 -5.411 9 HE2 LYS 14 HE2 LYS 14 -12.809 -1.128 -4.799 10 HE3 LYS 14 HE3 LYS 14 -12.223 -0.377 -3.315 11 HZ1 LYS 14 HZ1 LYS 14 -14.373 1.096 -3.756 12 HZ3 LYS 14 HZ2 LYS 14 -14.420 -0.341 -2.865 13 HZ2 LYS 14 HZ3 LYS 14 -14.886 -0.340 -4.490 No H/Q in entry = 13 In of MODEL 21 1 H LEU 15 H LEU 15 -9.891 2.394 -1.081 2 HA LEU 15 HA LEU 15 -7.239 1.820 -0.729 3 HB2 LEU 15 HB2 LEU 15 -9.758 0.605 0.252 4 HB3 LEU 15 HB3 LEU 15 -8.290 -0.324 0.484 5 HG LEU 15 HG LEU 15 -8.193 2.515 1.323 6 HD13 LEU 15 HD11 LEU 15 -10.334 2.069 2.199 7 HD12 LEU 15 HD12 LEU 15 -9.212 1.826 3.538 8 HD11 LEU 15 HD13 LEU 15 -9.882 0.435 2.685 9 HD23 LEU 15 HD21 LEU 15 -7.100 1.238 3.312 10 HD22 LEU 15 HD22 LEU 15 -6.235 1.388 1.783 11 HD21 LEU 15 HD23 LEU 15 -7.067 -0.115 2.181 No H/Q in entry = 11 In of MODEL 21 1 H LYS 16 H LYS 16 -5.852 0.785 -1.981 2 HA LYS 16 HA LYS 16 -6.460 -0.825 -4.145 3 HB2 LYS 16 HB2 LYS 16 -4.036 -0.276 -2.542 4 HB3 LYS 16 HB3 LYS 16 -4.001 -1.755 -3.493 5 HG2 LYS 16 HG2 LYS 16 -4.384 -0.532 -5.519 6 HG3 LYS 16 HG3 LYS 16 -4.631 0.965 -4.617 7 HD2 LYS 16 HD2 LYS 16 -2.366 1.103 -4.013 8 HD3 LYS 16 HD3 LYS 16 -2.063 -0.582 -4.439 9 HE2 LYS 16 HE2 LYS 16 -2.189 -0.120 -6.752 10 HE3 LYS 16 HE3 LYS 16 -2.888 1.474 -6.471 11 HZ2 LYS 16 HZ1 LYS 16 -0.418 1.306 -7.072 12 HZ1 LYS 16 HZ2 LYS 16 -0.192 0.815 -5.470 13 HZ3 LYS 16 HZ3 LYS 16 -0.860 2.333 -5.802 No H/Q in entry = 13 In of MODEL 21 1 HA PRO 17 HA PRO 17 -7.412 -4.878 -2.715 2 HB2 PRO 17 HB2 PRO 17 -5.779 -6.500 -4.195 3 HB3 PRO 17 HB3 PRO 17 -7.233 -5.725 -4.833 4 HG2 PRO 17 HG2 PRO 17 -4.372 -4.890 -5.092 5 HG3 PRO 17 HG3 PRO 17 -5.655 -4.885 -6.316 6 HD2 PRO 17 HD2 PRO 17 -4.893 -2.640 -5.039 7 HD3 PRO 17 HD3 PRO 17 -6.579 -2.920 -5.521 No H/Q in entry = 7 In of MODEL 21 1 H ALA 18 H ALA 18 -6.875 -6.186 -1.055 2 HA ALA 18 HA ALA 18 -4.608 -5.707 0.504 3 HB3 ALA 18 HB1 ALA 18 -5.460 -7.237 1.971 4 HB2 ALA 18 HB2 ALA 18 -5.953 -8.351 0.696 5 HB1 ALA 18 HB3 ALA 18 -6.906 -6.903 1.018 No H/Q in entry = 5 In of MODEL 21 1 H GLY 19 H GLY 19 -2.559 -6.296 0.264 2 HA3 GLY 19 HA2 GLY 19 -0.900 -8.016 0.013 3 HA2 GLY 19 HA3 GLY 19 -1.966 -8.821 -1.128 No H/Q in entry = 3 In of MODEL 21 1 H THR 20 H THR 20 -1.585 -5.394 -1.369 2 HA THR 20 HA THR 20 -0.276 -5.738 -3.947 3 HB THR 20 HB THR 20 -1.391 -3.252 -2.632 4 HG1 THR 20 HG1 THR 20 -2.473 -5.085 -4.489 5 HG22 THR 20 HG21 THR 20 -1.454 -2.404 -4.995 6 HG21 THR 20 HG22 THR 20 -0.379 -3.738 -5.415 7 HG23 THR 20 HG23 THR 20 0.146 -2.513 -4.259 No H/Q in entry = 7 In of MODEL 21 1 H THR 21 H THR 21 1.849 -5.583 -4.155 2 HA THR 21 HA THR 21 3.554 -4.838 -2.027 3 HB THR 21 HB THR 21 4.983 -4.667 -4.480 4 HG1 THR 21 HG1 THR 21 3.287 -6.932 -4.404 5 HG21 THR 21 HG21 THR 21 4.735 -6.796 -2.386 6 HG23 THR 21 HG22 THR 21 6.043 -5.639 -2.631 7 HG22 THR 21 HG23 THR 21 5.799 -6.952 -3.783 No H/Q in entry = 7 In of MODEL 21 1 H CYS 22 H CYS 22 4.539 -2.962 -1.524 2 HA CYS 22 HA CYS 22 3.852 -0.620 -3.164 3 HB2 CYS 22 HB2 CYS 22 4.222 0.712 -1.131 4 HB3 CYS 22 HB3 CYS 22 3.006 -0.534 -0.869 No H/Q in entry = 4 In of MODEL 21 1 H TRP 23 H TRP 23 6.483 -2.380 -1.683 2 HA TRP 23 HA TRP 23 8.375 -1.003 -3.388 3 HB2 TRP 23 HB2 TRP 23 8.090 0.197 -1.050 4 HB3 TRP 23 HB3 TRP 23 9.135 -1.108 -0.499 5 HD1 TRP 23 HD1 TRP 23 9.171 1.640 -3.243 6 HE1 TRP 23 HE1 TRP 23 11.605 2.420 -3.545 7 HE3 TRP 23 HE3 TRP 23 11.461 -1.566 0.015 8 HZ2 TRP 23 HZ2 TRP 23 14.158 1.763 -2.536 9 HZ3 TRP 23 HZ3 TRP 23 13.903 -1.425 0.288 10 HH2 TRP 23 HH2 TRP 23 15.222 0.205 -0.962 No H/Q in entry = 10 In of MODEL 21 1 H ARG 24 H ARG 24 8.332 -3.194 -4.246 2 HA ARG 24 HA ARG 24 9.575 -5.246 -2.587 3 HB2 ARG 24 HB2 ARG 24 7.630 -5.865 -3.952 4 HB3 ARG 24 HB3 ARG 24 8.493 -5.387 -5.407 5 HG2 ARG 24 HG2 ARG 24 9.752 -7.420 -3.650 6 HG3 ARG 24 HG3 ARG 24 8.361 -7.902 -4.623 7 HD2 ARG 24 HD2 ARG 24 9.717 -6.660 -6.523 8 HD3 ARG 24 HD3 ARG 24 11.081 -7.049 -5.475 9 HE ARG 24 HE ARG 24 9.535 -9.358 -5.825 10 HH11 ARG 24 HH11 ARG 24 11.611 -7.245 -7.669 11 HH12 ARG 24 HH12 ARG 24 12.112 -8.488 -8.766 12 HH21 ARG 24 HH21 ARG 24 10.192 -10.995 -7.266 13 HH22 ARG 24 HH22 ARG 24 11.306 -10.617 -8.538 No H/Q in entry = 13 In of MODEL 21 1 H THR 25 H THR 25 11.528 -6.239 -3.071 2 HA THR 25 HA THR 25 13.124 -5.136 -5.259 3 HB THR 25 HB THR 25 15.021 -5.249 -3.317 4 HG1 THR 25 HG1 THR 25 13.225 -5.580 -1.785 5 HG22 THR 25 HG21 THR 25 13.397 -2.755 -3.591 6 HG21 THR 25 HG22 THR 25 14.395 -3.350 -4.918 7 HG23 THR 25 HG23 THR 25 15.138 -2.936 -3.373 No H/Q in entry = 7 In of MODEL 21 1 H SER 26 H SER 26 15.474 -6.325 -4.938 2 HA SER 26 HA SER 26 14.901 -9.066 -5.496 3 HB2 SER 26 HB2 SER 26 17.706 -8.195 -5.006 4 HB3 SER 26 HB3 SER 26 17.045 -9.188 -6.305 5 HG SER 26 HG SER 26 16.953 -7.456 -7.470 No H/Q in entry = 5 In of MODEL 21 1 H VAL 27 H VAL 27 16.081 -7.297 -2.728 2 HA VAL 27 HA VAL 27 16.524 -9.823 -1.287 3 HB VAL 27 HB VAL 27 17.352 -7.058 -0.403 4 HG12 VAL 27 HG11 VAL 27 19.029 -8.676 0.859 5 HG11 VAL 27 HG12 VAL 27 17.691 -9.808 0.664 6 HG13 VAL 27 HG13 VAL 27 17.440 -8.284 1.516 7 HG22 VAL 27 HG21 VAL 27 19.607 -7.641 -1.152 8 HG21 VAL 27 HG22 VAL 27 18.469 -7.622 -2.500 9 HG23 VAL 27 HG23 VAL 27 18.998 -9.158 -1.813 No H/Q in entry = 9 In of MODEL 21 1 H SER 28 H SER 28 14.691 -6.839 -1.282 2 HA SER 28 HA SER 28 13.270 -7.719 1.137 3 HB2 SER 28 HB2 SER 28 14.363 -5.280 0.639 4 HB3 SER 28 HB3 SER 28 12.714 -5.020 0.071 5 HG SER 28 HG SER 28 11.964 -5.662 2.102 No H/Q in entry = 5 In of MODEL 21 1 H SER 29 H SER 29 10.892 -7.050 1.145 2 HA SER 29 HA SER 29 9.457 -6.769 -1.260 3 HB2 SER 29 HB2 SER 29 10.423 -9.256 -1.214 4 HB3 SER 29 HB3 SER 29 8.994 -9.522 -0.216 5 HG SER 29 HG SER 29 7.862 -9.487 -1.972 No H/Q in entry = 5 In of MODEL 21 1 H HIS 30 H HIS 30 8.160 -5.354 -0.192 2 HA HIS 30 HA HIS 30 6.751 -6.298 2.203 3 HB2 HIS 30 HB2 HIS 30 6.810 -3.486 1.101 4 HB3 HIS 30 HB3 HIS 30 6.275 -3.999 2.698 5 HD1 HIS 30 HD1 HIS 30 7.922 -3.088 4.302 6 HD2 HIS 30 HD2 HIS 30 9.762 -4.678 0.933 7 HE1 HIS 30 HE1 HIS 30 10.392 -2.916 4.741 8 HE2 HIS 30 HE2 HIS 30 11.485 -3.801 2.651 No H/Q in entry = 8 In of MODEL 21 1 H TYR 31 H TYR 31 4.534 -6.366 2.322 2 HA TYR 31 HA TYR 31 3.065 -5.832 -0.175 3 HB2 TYR 31 HB2 TYR 31 2.980 -8.235 1.623 4 HB3 TYR 31 HB3 TYR 31 1.565 -7.790 0.674 5 HD1 TYR 31 HD1 TYR 31 1.839 -7.603 -1.855 6 HD2 TYR 31 HD2 TYR 31 4.737 -9.446 0.655 7 HE1 TYR 31 HE1 TYR 31 2.777 -8.770 -3.806 8 HE2 TYR 31 HE2 TYR 31 5.684 -10.618 -1.289 9 HH TYR 31 HH TYR 31 4.806 -11.366 -3.596 No H/Q in entry = 9 In of MODEL 21 1 H CYS 32 H CYS 32 0.804 -5.324 0.087 2 HA CYS 32 HA CYS 32 0.341 -3.761 2.492 3 HB2 CYS 32 HB2 CYS 32 -0.147 -3.070 0.014 4 HB3 CYS 32 HB3 CYS 32 -1.631 -3.987 0.246 No H/Q in entry = 4 In of MODEL 21 1 H THR 33 H THR 33 -1.870 -3.810 3.476 2 HA THR 33 HA THR 33 -2.751 -6.604 3.759 3 HB THR 33 HB THR 33 -1.939 -5.840 5.845 4 HG1 THR 33 HG1 THR 33 -4.729 -5.371 5.968 5 HG23 THR 33 HG21 THR 33 -1.704 -3.566 5.823 6 HG22 THR 33 HG22 THR 33 -3.107 -3.751 6.875 7 HG21 THR 33 HG23 THR 33 -3.326 -3.293 5.186 No H/Q in entry = 7 In of MODEL 21 1 H GLY 34 H GLY 34 -3.640 -4.072 2.027 2 HA3 GLY 34 HA2 GLY 34 -5.612 -3.297 1.146 3 HA2 GLY 34 HA3 GLY 34 -6.238 -4.895 1.521 No H/Q in entry = 3 In of MODEL 21 1 H ARG 35 H ARG 35 -5.072 -2.861 4.082 2 HA ARG 35 HA ARG 35 -7.855 -2.455 4.956 3 HB2 ARG 35 HB2 ARG 35 -6.255 -3.915 6.346 4 HB3 ARG 35 HB3 ARG 35 -5.460 -2.407 6.776 5 HG2 ARG 35 HG2 ARG 35 -7.314 -1.619 7.945 6 HG3 ARG 35 HG3 ARG 35 -8.405 -2.771 7.171 7 HD2 ARG 35 HD2 ARG 35 -7.965 -3.420 9.473 8 HD3 ARG 35 HD3 ARG 35 -7.299 -4.607 8.353 9 HE ARG 35 HE ARG 35 -5.229 -4.147 9.186 10 HH11 ARG 35 HH11 ARG 35 -7.333 -1.468 9.943 11 HH12 ARG 35 HH12 ARG 35 -6.148 -0.647 10.902 12 HH21 ARG 35 HH21 ARG 35 -3.670 -3.069 10.448 13 HH22 ARG 35 HH22 ARG 35 -4.069 -1.555 11.189 No H/Q in entry = 13 In of MODEL 21 1 H SER 36 H SER 36 -4.700 -0.964 4.587 2 HA SER 36 HA SER 36 -5.978 1.668 4.904 3 HB2 SER 36 HB2 SER 36 -3.534 0.593 6.215 4 HB3 SER 36 HB3 SER 36 -3.482 2.271 5.674 5 HG SER 36 HG SER 36 -4.794 2.796 7.230 No H/Q in entry = 5 In of MODEL 21 1 H CYS 37 H CYS 37 -4.455 3.429 3.973 2 HA CYS 37 HA CYS 37 -3.482 2.452 1.372 3 HB2 CYS 37 HB2 CYS 37 -4.799 5.025 2.195 4 HB3 CYS 37 HB3 CYS 37 -3.833 4.935 0.727 No H/Q in entry = 4 In of MODEL 21 1 H GLU 38 H GLU 38 -2.041 2.726 4.006 2 HA GLU 38 HA GLU 38 0.196 4.334 2.980 3 HB2 GLU 38 HB2 GLU 38 -1.155 4.485 5.627 4 HB3 GLU 38 HB3 GLU 38 0.596 4.649 5.603 5 HG2 GLU 38 HG2 GLU 38 -1.230 6.307 3.889 6 HG3 GLU 38 HG3 GLU 38 -0.717 6.788 5.506 No H/Q in entry = 6 In of MODEL 21 1 H CYS 39 H CYS 39 1.306 2.527 2.270 2 HA CYS 39 HA CYS 39 1.641 0.109 3.562 3 HB2 CYS 39 HB2 CYS 39 2.427 0.943 1.207 4 HB3 CYS 39 HB3 CYS 39 3.927 1.318 2.049 No H/Q in entry = 4 In of MODEL 21 1 HA PRO 40 HA PRO 40 3.969 1.682 7.117 2 HB2 PRO 40 HB2 PRO 40 3.848 -0.617 8.553 3 HB3 PRO 40 HB3 PRO 40 2.509 0.533 8.470 4 HG2 PRO 40 HG2 PRO 40 2.913 -2.016 6.951 5 HG3 PRO 40 HG3 PRO 40 1.442 -1.394 7.722 6 HD2 PRO 40 HD2 PRO 40 1.885 -1.188 5.062 7 HD3 PRO 40 HD3 PRO 40 0.979 0.036 5.974 No H/Q in entry = 7 In of MODEL 21 1 H SER 41 H SER 41 5.843 0.651 8.412 2 HA SER 41 HA SER 41 7.754 -0.381 6.459 3 HB2 SER 41 HB2 SER 41 9.476 0.347 7.959 4 HB3 SER 41 HB3 SER 41 8.273 1.635 7.894 5 HG SER 41 HG SER 41 7.383 0.644 9.848 No H/Q in entry = 5 In of MODEL 21 1 H TYR 42 H TYR 42 5.932 -2.286 7.131 2 HA TYR 42 HA TYR 42 7.392 -4.043 8.993 3 HB2 TYR 42 HB2 TYR 42 4.483 -4.246 8.191 4 HB3 TYR 42 HB3 TYR 42 5.308 -5.196 9.423 5 HD1 TYR 42 HD1 TYR 42 6.778 -3.232 10.957 6 HD2 TYR 42 HD2 TYR 42 2.891 -2.945 9.252 7 HE1 TYR 42 HE1 TYR 42 6.161 -1.567 12.658 8 HE2 TYR 42 HE2 TYR 42 2.264 -1.278 10.947 9 HH TYR 42 HH TYR 42 3.243 -0.793 13.502 No H/Q in entry = 9 In of MODEL 21 1 HA PRO 43 HA PRO 43 8.310 -5.817 4.827 2 HB2 PRO 43 HB2 PRO 43 10.125 -7.328 6.647 3 HB3 PRO 43 HB3 PRO 43 10.462 -6.597 5.074 4 HG2 PRO 43 HG2 PRO 43 11.310 -5.439 7.314 5 HG3 PRO 43 HG3 PRO 43 10.693 -4.468 5.965 6 HD2 PRO 43 HD2 PRO 43 9.386 -5.164 8.555 7 HD3 PRO 43 HD3 PRO 43 9.279 -3.671 7.600 No H/Q in entry = 7 In of MODEL 21 1 H GLY 44 H GLY 44 7.227 -7.492 3.997 2 HA3 GLY 44 HA2 GLY 44 6.263 -9.583 3.818 3 HA2 GLY 44 HA3 GLY 44 6.963 -9.993 5.376 No H/Q in entry = 3 In of MODEL 22 1 H1 ALA 1 H3 ALA 1 -17.662 14.343 3.929 2 H2 ALA 1 H2 ALA 1 -17.759 16.027 4.242 3 H3 ALA 1 H1 ALA 1 -18.129 15.419 2.680 4 HA ALA 1 HA ALA 1 -16.009 16.412 2.652 5 HB1 ALA 1 HB1 ALA 1 -15.400 16.326 4.948 6 HB3 ALA 1 HB2 ALA 1 -14.194 15.399 4.056 7 HB2 ALA 1 HB3 ALA 1 -15.455 14.564 4.962 No H/Q in entry = 7 In of MODEL 22 1 H MET 2 H MET 2 -14.243 15.517 1.440 2 HA MET 2 HA MET 2 -14.913 12.897 0.289 3 HB2 MET 2 HB2 MET 2 -14.635 15.215 -1.028 4 HB3 MET 2 HB3 MET 2 -12.957 14.689 -1.049 5 HG2 MET 2 HG2 MET 2 -13.674 12.559 -2.065 6 HG3 MET 2 HG3 MET 2 -15.326 13.173 -2.119 7 HE1 MET 2 HE1 MET 2 -16.104 15.023 -3.148 8 HE3 MET 2 HE2 MET 2 -15.857 15.029 -4.894 9 HE2 MET 2 HE3 MET 2 -15.129 16.287 -3.896 No H/Q in entry = 9 In of MODEL 22 1 H ASP 3 H ASP 3 -13.849 11.760 2.008 2 HA ASP 3 HA ASP 3 -11.063 12.135 2.522 3 HB2 ASP 3 HB2 ASP 3 -13.097 10.073 3.312 4 HB3 ASP 3 HB3 ASP 3 -11.387 9.801 3.635 No H/Q in entry = 4 In of MODEL 22 1 H CYS 4 H CYS 4 -9.325 11.113 1.677 2 HA CYS 4 HA CYS 4 -9.638 8.772 0.002 3 HB2 CYS 4 HB2 CYS 4 -8.761 11.438 -1.104 4 HB3 CYS 4 HB3 CYS 4 -8.356 9.913 -1.885 No H/Q in entry = 4 In of MODEL 22 1 H THR 5 H THR 5 -7.297 8.422 -1.103 2 HA THR 5 HA THR 5 -5.200 9.084 0.824 3 HB THR 5 HB THR 5 -4.475 6.588 0.563 4 HG1 THR 5 HG1 THR 5 -6.134 5.185 0.202 5 HG23 THR 5 HG21 THR 5 -5.070 6.355 2.681 6 HG22 THR 5 HG22 THR 5 -6.786 6.448 2.283 7 HG21 THR 5 HG23 THR 5 -5.861 7.926 2.547 No H/Q in entry = 7 In of MODEL 22 1 H THR 6 H THR 6 -3.675 10.023 -0.357 2 HA THR 6 HA THR 6 -3.226 9.103 -3.106 3 HB THR 6 HB THR 6 -1.753 11.277 -3.088 4 HG1 THR 6 HG1 THR 6 -2.018 12.551 -1.445 5 HG23 THR 6 HG21 THR 6 -3.369 12.004 -4.400 6 HG22 THR 6 HG22 THR 6 -4.347 12.396 -2.986 7 HG21 THR 6 HG23 THR 6 -4.469 10.800 -3.728 No H/Q in entry = 7 In of MODEL 22 1 H GLY 7 H GLY 7 -1.745 7.542 -3.221 2 HA3 GLY 7 HA2 GLY 7 0.955 7.984 -2.616 3 HA2 GLY 7 HA3 GLY 7 0.254 7.049 -1.304 No H/Q in entry = 3 In of MODEL 22 1 HA PRO 8 HA PRO 8 1.500 3.998 -4.508 2 HB2 PRO 8 HB2 PRO 8 2.981 2.399 -2.964 3 HB3 PRO 8 HB3 PRO 8 3.620 3.930 -3.574 4 HG2 PRO 8 HG2 PRO 8 2.556 3.267 -0.861 5 HG3 PRO 8 HG3 PRO 8 3.953 4.263 -1.305 6 HD2 PRO 8 HD2 PRO 8 1.452 5.247 -0.633 7 HD3 PRO 8 HD3 PRO 8 2.673 6.130 -1.569 No H/Q in entry = 7 In of MODEL 22 1 H CYS 9 H CYS 9 0.583 3.236 -1.146 2 HA CYS 9 HA CYS 9 -0.770 0.816 -2.047 3 HB2 CYS 9 HB2 CYS 9 0.427 1.729 0.430 4 HB3 CYS 9 HB3 CYS 9 -1.194 1.104 0.704 No H/Q in entry = 4 In of MODEL 22 1 H CYS 10 H CYS 10 -2.008 3.024 -3.063 2 HA CYS 10 HA CYS 10 -4.657 2.693 -2.131 3 HB2 CYS 10 HB2 CYS 10 -5.005 5.129 -1.495 4 HB3 CYS 10 HB3 CYS 10 -4.146 4.132 -0.326 No H/Q in entry = 4 In of MODEL 22 1 H ARG 11 H ARG 11 -5.825 2.793 -3.896 2 HA ARG 11 HA ARG 11 -4.909 3.719 -6.364 3 HB2 ARG 11 HB2 ARG 11 -7.823 3.492 -5.629 4 HB3 ARG 11 HB3 ARG 11 -7.078 3.241 -7.201 5 HG2 ARG 11 HG2 ARG 11 -5.848 1.287 -6.109 6 HG3 ARG 11 HG3 ARG 11 -7.014 1.457 -4.795 7 HD2 ARG 11 HD2 ARG 11 -7.732 -0.223 -6.423 8 HD3 ARG 11 HD3 ARG 11 -8.849 1.139 -6.362 9 HE ARG 11 HE ARG 11 -6.938 1.566 -8.389 10 HH11 ARG 11 HH11 ARG 11 -9.718 -0.416 -7.664 11 HH12 ARG 11 HH12 ARG 11 -10.157 -0.627 -9.326 12 HH21 ARG 11 HH21 ARG 11 -7.515 1.290 -10.575 13 HH22 ARG 11 HH22 ARG 11 -8.906 0.341 -10.979 No H/Q in entry = 13 In of MODEL 22 1 H GLN 12 H GLN 12 -7.058 5.202 -7.418 2 HA GLN 12 HA GLN 12 -6.214 7.808 -7.033 3 HB2 GLN 12 HB2 GLN 12 -7.846 6.622 -8.799 4 HB3 GLN 12 HB3 GLN 12 -9.054 7.410 -7.793 5 HG2 GLN 12 HG2 GLN 12 -8.531 9.458 -8.539 6 HG3 GLN 12 HG3 GLN 12 -6.802 9.115 -8.583 7 HE21 GLN 12 HE21 GLN 12 -6.068 7.708 -10.369 8 HE22 GLN 12 HE22 GLN 12 -6.831 7.887 -11.909 No H/Q in entry = 8 In of MODEL 22 1 H CYS 13 H CYS 13 -8.511 5.955 -5.176 2 HA CYS 13 HA CYS 13 -8.545 7.922 -3.114 3 HB2 CYS 13 HB2 CYS 13 -10.749 7.868 -5.077 4 HB3 CYS 13 HB3 CYS 13 -11.248 7.893 -3.390 No H/Q in entry = 4 In of MODEL 22 1 H LYS 14 H LYS 14 -8.046 5.036 -3.469 2 HA LYS 14 HA LYS 14 -9.527 4.145 -1.166 3 HB2 LYS 14 HB2 LYS 14 -10.199 3.211 -3.894 4 HB3 LYS 14 HB3 LYS 14 -10.043 1.958 -2.671 5 HG2 LYS 14 HG2 LYS 14 -11.888 4.335 -2.581 6 HG3 LYS 14 HG3 LYS 14 -12.341 2.650 -2.849 7 HD2 LYS 14 HD2 LYS 14 -11.165 2.262 -0.554 8 HD3 LYS 14 HD3 LYS 14 -11.423 3.994 -0.341 9 HE2 LYS 14 HE2 LYS 14 -13.788 3.740 -0.584 10 HE3 LYS 14 HE3 LYS 14 -13.611 2.053 -1.062 11 HZ1 LYS 14 HZ1 LYS 14 -12.617 2.936 1.563 12 HZ3 LYS 14 HZ2 LYS 14 -13.143 1.403 1.079 13 HZ2 LYS 14 HZ3 LYS 14 -14.269 2.635 1.353 No H/Q in entry = 13 In of MODEL 22 1 H LEU 15 H LEU 15 -8.227 2.915 0.048 2 HA LEU 15 HA LEU 15 -5.591 2.449 -0.421 3 HB2 LEU 15 HB2 LEU 15 -5.606 0.853 1.346 4 HB3 LEU 15 HB3 LEU 15 -6.785 2.090 1.736 5 HG LEU 15 HG LEU 15 -8.478 0.400 0.647 6 HD11 LEU 15 HD11 LEU 15 -6.004 -1.148 0.900 7 HD13 LEU 15 HD12 LEU 15 -7.434 -1.441 -0.089 8 HD12 LEU 15 HD13 LEU 15 -7.425 -1.916 1.608 9 HD23 LEU 15 HD21 LEU 15 -7.606 -0.598 3.271 10 HD22 LEU 15 HD22 LEU 15 -9.173 0.023 2.753 11 HD21 LEU 15 HD23 LEU 15 -7.879 1.142 3.181 No H/Q in entry = 11 In of MODEL 22 1 H LYS 16 H LYS 16 -4.336 0.963 -1.443 2 HA LYS 16 HA LYS 16 -5.379 -0.410 -3.635 3 HB2 LYS 16 HB2 LYS 16 -2.753 -0.336 -2.241 4 HB3 LYS 16 HB3 LYS 16 -3.042 -1.682 -3.335 5 HG2 LYS 16 HG2 LYS 16 -3.831 0.342 -4.904 6 HG3 LYS 16 HG3 LYS 16 -2.636 1.180 -3.912 7 HD2 LYS 16 HD2 LYS 16 -0.899 -0.203 -4.624 8 HD3 LYS 16 HD3 LYS 16 -2.004 -1.461 -5.182 9 HE2 LYS 16 HE2 LYS 16 -2.736 -0.030 -7.008 10 HE3 LYS 16 HE3 LYS 16 -1.685 1.265 -6.434 11 HZ2 LYS 16 HZ1 LYS 16 -0.913 -0.318 -8.330 12 HZ1 LYS 16 HZ2 LYS 16 -0.510 -1.353 -7.055 13 HZ3 LYS 16 HZ3 LYS 16 0.186 0.186 -7.146 No H/Q in entry = 13 In of MODEL 22 1 HA PRO 17 HA PRO 17 -6.905 -4.345 -2.401 2 HB2 PRO 17 HB2 PRO 17 -4.738 -5.603 -4.021 3 HB3 PRO 17 HB3 PRO 17 -6.482 -5.890 -4.057 4 HG2 PRO 17 HG2 PRO 17 -5.303 -4.458 -5.966 5 HG3 PRO 17 HG3 PRO 17 -6.899 -4.004 -5.341 6 HD2 PRO 17 HD2 PRO 17 -4.237 -2.766 -4.825 7 HD3 PRO 17 HD3 PRO 17 -5.836 -2.003 -4.941 No H/Q in entry = 7 In of MODEL 22 1 H ALA 18 H ALA 18 -6.611 -5.670 -0.698 2 HA ALA 18 HA ALA 18 -4.393 -5.416 0.990 3 HB3 ALA 18 HB1 ALA 18 -5.446 -6.927 2.401 4 HB2 ALA 18 HB2 ALA 18 -6.162 -7.830 1.065 5 HB1 ALA 18 HB3 ALA 18 -6.793 -6.240 1.492 No H/Q in entry = 5 In of MODEL 22 1 H GLY 19 H GLY 19 -2.394 -5.979 0.351 2 HA3 GLY 19 HA2 GLY 19 -0.888 -7.920 0.366 3 HA2 GLY 19 HA3 GLY 19 -2.039 -8.722 -0.690 No H/Q in entry = 3 In of MODEL 22 1 H THR 20 H THR 20 -1.206 -5.358 -1.109 2 HA THR 20 HA THR 20 0.060 -6.062 -3.662 3 HB THR 20 HB THR 20 -1.082 -3.420 -2.730 4 HG1 THR 20 HG1 THR 20 -2.706 -3.926 -4.274 5 HG22 THR 20 HG21 THR 20 -0.816 -3.761 -5.580 6 HG21 THR 20 HG22 THR 20 0.747 -3.834 -4.766 7 HG23 THR 20 HG23 THR 20 -0.297 -2.430 -4.546 No H/Q in entry = 7 In of MODEL 22 1 H THR 21 H THR 21 2.194 -6.242 -3.468 2 HA THR 21 HA THR 21 3.860 -5.278 -1.528 3 HB THR 21 HB THR 21 4.773 -6.842 -3.016 4 HG1 THR 21 HG1 THR 21 6.379 -5.411 -2.504 5 HG23 THR 21 HG21 THR 21 4.268 -6.988 -5.156 6 HG22 THR 21 HG22 THR 21 5.017 -5.424 -5.479 7 HG21 THR 21 HG23 THR 21 3.320 -5.509 -5.004 No H/Q in entry = 7 In of MODEL 22 1 H CYS 22 H CYS 22 4.263 -3.294 -0.836 2 HA CYS 22 HA CYS 22 3.600 -0.965 -2.324 3 HB2 CYS 22 HB2 CYS 22 3.578 -1.149 0.183 4 HB3 CYS 22 HB3 CYS 22 5.338 -1.130 0.145 No H/Q in entry = 4 In of MODEL 22 1 H TRP 23 H TRP 23 6.709 -2.391 -1.340 2 HA TRP 23 HA TRP 23 7.957 -1.301 -3.722 3 HB2 TRP 23 HB2 TRP 23 8.180 0.494 -2.008 4 HB3 TRP 23 HB3 TRP 23 9.053 -0.639 -0.981 5 HD1 TRP 23 HD1 TRP 23 9.463 0.489 -4.687 6 HE1 TRP 23 HE1 TRP 23 11.960 0.967 -5.086 7 HE3 TRP 23 HE3 TRP 23 11.251 -0.585 -0.019 8 HZ2 TRP 23 HZ2 TRP 23 14.369 0.897 -3.617 9 HZ3 TRP 23 HZ3 TRP 23 13.665 -0.354 0.401 10 HH2 TRP 23 HH2 TRP 23 15.190 0.372 -1.362 No H/Q in entry = 10 In of MODEL 22 1 H ARG 24 H ARG 24 8.472 -3.312 -4.452 2 HA ARG 24 HA ARG 24 10.114 -5.008 -2.695 3 HB2 ARG 24 HB2 ARG 24 9.468 -6.884 -4.128 4 HB3 ARG 24 HB3 ARG 24 8.053 -6.075 -3.470 5 HG2 ARG 24 HG2 ARG 24 7.303 -6.144 -5.573 6 HG3 ARG 24 HG3 ARG 24 8.367 -4.759 -5.825 7 HD2 ARG 24 HD2 ARG 24 9.220 -6.023 -7.478 8 HD3 ARG 24 HD3 ARG 24 10.107 -6.802 -6.169 9 HE ARG 24 HE ARG 24 7.806 -8.214 -6.271 10 HH11 ARG 24 HH11 ARG 24 10.150 -7.310 -8.693 11 HH12 ARG 24 HH12 ARG 24 9.875 -8.717 -9.664 12 HH21 ARG 24 HH21 ARG 24 7.443 -10.065 -7.547 13 HH22 ARG 24 HH22 ARG 24 8.338 -10.281 -9.014 No H/Q in entry = 13 In of MODEL 22 1 H THR 25 H THR 25 12.214 -4.755 -3.063 2 HA THR 25 HA THR 25 13.208 -3.846 -5.609 3 HB THR 25 HB THR 25 15.424 -3.956 -4.521 4 HG1 THR 25 HG1 THR 25 14.021 -4.852 -2.230 5 HG22 THR 25 HG21 THR 25 14.342 -2.669 -2.288 6 HG21 THR 25 HG22 THR 25 13.242 -2.339 -3.627 7 HG23 THR 25 HG23 THR 25 14.953 -1.935 -3.771 No H/Q in entry = 7 In of MODEL 22 1 H SER 26 H SER 26 14.499 -6.500 -3.662 2 HA SER 26 HA SER 26 14.002 -8.477 -5.677 3 HB2 SER 26 HB2 SER 26 16.787 -7.366 -5.324 4 HB3 SER 26 HB3 SER 26 16.478 -8.955 -6.023 5 HG SER 26 HG SER 26 16.188 -6.475 -7.128 No H/Q in entry = 5 In of MODEL 22 1 H VAL 27 H VAL 27 13.609 -8.041 -2.800 2 HA VAL 27 HA VAL 27 14.091 -10.624 -1.865 3 HB VAL 27 HB VAL 27 16.454 -9.965 -1.812 4 HG13 VAL 27 HG11 VAL 27 17.242 -8.228 -0.300 5 HG12 VAL 27 HG12 VAL 27 15.580 -7.848 0.149 6 HG11 VAL 27 HG13 VAL 27 16.136 -7.557 -1.499 7 HG22 VAL 27 HG21 VAL 27 16.872 -11.046 0.133 8 HG21 VAL 27 HG22 VAL 27 15.129 -11.317 0.084 9 HG23 VAL 27 HG23 VAL 27 15.792 -10.011 1.068 No H/Q in entry = 9 In of MODEL 22 1 H SER 28 H SER 28 13.757 -7.230 -0.994 2 HA SER 28 HA SER 28 12.699 -7.563 1.577 3 HB2 SER 28 HB2 SER 28 12.752 -5.388 -0.434 4 HB3 SER 28 HB3 SER 28 11.501 -5.274 0.803 5 HG SER 28 HG SER 28 13.212 -4.308 1.719 No H/Q in entry = 5 In of MODEL 22 1 H SER 29 H SER 29 10.700 -6.332 -1.065 2 HA SER 29 HA SER 29 8.533 -6.707 -1.644 3 HB2 SER 29 HB2 SER 29 9.108 -8.877 -2.363 4 HB3 SER 29 HB3 SER 29 9.364 -9.449 -0.715 5 HG SER 29 HG SER 29 6.962 -9.017 -2.102 No H/Q in entry = 5 In of MODEL 22 1 H HIS 30 H HIS 30 7.186 -5.516 -0.448 2 HA HIS 30 HA HIS 30 6.332 -6.608 2.152 3 HB2 HIS 30 HB2 HIS 30 6.632 -3.682 1.439 4 HB3 HIS 30 HB3 HIS 30 6.067 -4.318 2.981 5 HD1 HIS 30 HD1 HIS 30 7.858 -3.921 4.633 6 HD2 HIS 30 HD2 HIS 30 9.382 -5.187 0.981 7 HE1 HIS 30 HE1 HIS 30 10.338 -4.142 4.981 8 HE2 HIS 30 HE2 HIS 30 11.250 -4.827 2.734 No H/Q in entry = 8 In of MODEL 22 1 H TYR 31 H TYR 31 4.488 -7.585 1.377 2 HA TYR 31 HA TYR 31 2.666 -6.421 -0.427 3 HB2 TYR 31 HB2 TYR 31 2.502 -8.674 1.549 4 HB3 TYR 31 HB3 TYR 31 1.055 -8.134 0.704 5 HD1 TYR 31 HD1 TYR 31 3.284 -10.643 0.649 6 HD2 TYR 31 HD2 TYR 31 1.819 -7.636 -1.979 7 HE1 TYR 31 HE1 TYR 31 3.898 -12.039 -1.280 8 HE2 TYR 31 HE2 TYR 31 2.427 -9.024 -3.916 9 HH TYR 31 HH TYR 31 2.905 -12.107 -3.894 No H/Q in entry = 9 In of MODEL 22 1 H CYS 32 H CYS 32 0.775 -5.283 -0.134 2 HA CYS 32 HA CYS 32 0.651 -3.576 2.134 3 HB2 CYS 32 HB2 CYS 32 -0.264 -3.361 -0.391 4 HB3 CYS 32 HB3 CYS 32 -1.751 -3.839 0.418 No H/Q in entry = 4 In of MODEL 22 1 H THR 33 H THR 33 -1.196 -3.324 3.560 2 HA THR 33 HA THR 33 -2.201 -5.928 4.434 3 HB THR 33 HB THR 33 -1.146 -4.722 6.188 4 HG1 THR 33 HG1 THR 33 -2.957 -4.284 7.587 5 HG22 THR 33 HG21 THR 33 -2.539 -2.427 6.712 6 HG21 THR 33 HG22 THR 33 -2.375 -2.394 4.956 7 HG23 THR 33 HG23 THR 33 -0.940 -2.520 5.975 No H/Q in entry = 7 In of MODEL 22 1 H GLY 34 H GLY 34 -3.241 -3.624 2.380 2 HA3 GLY 34 HA2 GLY 34 -5.293 -2.956 1.596 3 HA2 GLY 34 HA3 GLY 34 -5.861 -4.503 2.201 No H/Q in entry = 3 In of MODEL 22 1 H ARG 35 H ARG 35 -4.515 -2.071 4.315 2 HA ARG 35 HA ARG 35 -7.217 -1.585 5.385 3 HB2 ARG 35 HB2 ARG 35 -5.282 -2.880 6.727 4 HB3 ARG 35 HB3 ARG 35 -4.871 -1.227 7.164 5 HG2 ARG 35 HG2 ARG 35 -7.495 -1.149 7.649 6 HG3 ARG 35 HG3 ARG 35 -7.206 -2.869 7.922 7 HD2 ARG 35 HD2 ARG 35 -5.208 -2.035 9.358 8 HD3 ARG 35 HD3 ARG 35 -6.081 -0.504 9.369 9 HE ARG 35 HE ARG 35 -7.701 -2.755 10.116 10 HH11 ARG 35 HH11 ARG 35 -5.462 -0.340 11.269 11 HH12 ARG 35 HH12 ARG 35 -6.032 -0.411 12.903 12 HH21 ARG 35 HH21 ARG 35 -8.453 -2.850 12.264 13 HH22 ARG 35 HH22 ARG 35 -7.730 -1.837 13.468 No H/Q in entry = 13 In of MODEL 22 1 H SER 36 H SER 36 -4.007 -0.218 4.862 2 HA SER 36 HA SER 36 -5.191 2.399 4.456 3 HB2 SER 36 HB2 SER 36 -3.195 3.261 6.017 4 HB3 SER 36 HB3 SER 36 -4.798 2.899 6.657 5 HG SER 36 HG SER 36 -3.829 1.499 7.871 No H/Q in entry = 5 In of MODEL 22 1 H CYS 37 H CYS 37 -3.676 3.940 3.515 2 HA CYS 37 HA CYS 37 -1.984 2.684 1.592 3 HB2 CYS 37 HB2 CYS 37 -3.343 4.847 1.317 4 HB3 CYS 37 HB3 CYS 37 -2.028 5.637 2.180 No H/Q in entry = 4 In of MODEL 22 1 H GLU 38 H GLU 38 -1.489 4.054 4.723 2 HA GLU 38 HA GLU 38 1.212 4.768 4.557 3 HB2 GLU 38 HB2 GLU 38 -0.647 4.021 6.759 4 HB3 GLU 38 HB3 GLU 38 1.075 4.013 7.112 5 HG2 GLU 38 HG2 GLU 38 0.018 6.401 5.735 6 HG3 GLU 38 HG3 GLU 38 -0.475 6.163 7.411 No H/Q in entry = 6 In of MODEL 22 1 H CYS 39 H CYS 39 2.333 3.234 3.344 2 HA CYS 39 HA CYS 39 2.349 0.478 3.761 3 HB2 CYS 39 HB2 CYS 39 4.532 2.285 2.708 4 HB3 CYS 39 HB3 CYS 39 4.570 0.527 2.613 No H/Q in entry = 4 In of MODEL 22 1 HA PRO 40 HA PRO 40 4.150 0.491 7.915 2 HB2 PRO 40 HB2 PRO 40 4.298 -2.408 7.240 3 HB3 PRO 40 HB3 PRO 40 3.671 -1.621 8.693 4 HG2 PRO 40 HG2 PRO 40 2.009 -2.624 6.874 5 HG3 PRO 40 HG3 PRO 40 1.644 -1.094 7.694 6 HD2 PRO 40 HD2 PRO 40 2.645 -1.570 4.922 7 HD3 PRO 40 HD3 PRO 40 1.515 -0.338 5.519 No H/Q in entry = 7 In of MODEL 22 1 H SER 41 H SER 41 6.140 -0.709 8.839 2 HA SER 41 HA SER 41 8.331 -0.272 6.968 3 HB2 SER 41 HB2 SER 41 8.079 -0.403 9.943 4 HB3 SER 41 HB3 SER 41 9.646 -0.761 9.217 5 HG SER 41 HG SER 41 9.513 1.283 8.164 No H/Q in entry = 5 In of MODEL 22 1 H TYR 42 H TYR 42 6.790 -2.841 8.766 2 HA TYR 42 HA TYR 42 8.865 -4.763 8.164 3 HB2 TYR 42 HB2 TYR 42 7.226 -6.385 9.206 4 HB3 TYR 42 HB3 TYR 42 7.761 -5.075 10.253 5 HD1 TYR 42 HD1 TYR 42 6.218 -3.442 11.075 6 HD2 TYR 42 HD2 TYR 42 4.944 -6.358 8.252 7 HE1 TYR 42 HE1 TYR 42 3.876 -2.827 11.506 8 HE2 TYR 42 HE2 TYR 42 2.598 -5.751 8.674 9 HH TYR 42 HH TYR 42 1.477 -4.353 11.149 No H/Q in entry = 9 In of MODEL 22 1 HA PRO 43 HA PRO 43 7.265 -6.188 4.310 2 HB2 PRO 43 HB2 PRO 43 7.994 -8.800 4.363 3 HB3 PRO 43 HB3 PRO 43 9.153 -7.487 4.133 4 HG2 PRO 43 HG2 PRO 43 8.491 -9.014 6.621 5 HG3 PRO 43 HG3 PRO 43 10.078 -8.524 5.998 6 HD2 PRO 43 HD2 PRO 43 8.809 -7.178 7.976 7 HD3 PRO 43 HD3 PRO 43 9.869 -6.374 6.801 No H/Q in entry = 7 In of MODEL 22 1 H GLY 44 H GLY 44 6.041 -8.252 3.411 2 HA3 GLY 44 HA2 GLY 44 4.061 -9.411 3.350 3 HA2 GLY 44 HA3 GLY 44 4.315 -9.716 5.062 No H/Q in entry = 3 In of MODEL 23 1 H1 ALA 1 H1 ALA 1 -14.346 18.086 1.645 2 H2 ALA 1 H3 ALA 1 -14.524 17.523 3.254 3 H3 ALA 1 H2 ALA 1 -14.034 19.142 2.961 4 HA ALA 1 HA ALA 1 -11.984 18.506 2.166 5 HB1 ALA 1 HB1 ALA 1 -11.803 18.514 4.463 6 HB2 ALA 1 HB2 ALA 1 -11.232 16.893 4.068 7 HB3 ALA 1 HB3 ALA 1 -12.876 17.128 4.660 No H/Q in entry = 7 In of MODEL 23 1 H MET 2 H MET 2 -11.886 17.467 0.206 2 HA MET 2 HA MET 2 -12.271 14.556 0.189 3 HB2 MET 2 HB2 MET 2 -13.260 16.354 -1.540 4 HB3 MET 2 HB3 MET 2 -11.722 16.030 -2.330 5 HG2 MET 2 HG2 MET 2 -13.212 14.540 -3.315 6 HG3 MET 2 HG3 MET 2 -12.332 13.566 -2.138 7 HE3 MET 2 HE1 MET 2 -15.949 12.799 -3.136 8 HE2 MET 2 HE2 MET 2 -15.324 11.659 -1.945 9 HE1 MET 2 HE3 MET 2 -14.269 12.271 -3.218 No H/Q in entry = 9 In of MODEL 23 1 H ASP 3 H ASP 3 -10.270 14.146 1.281 2 HA ASP 3 HA ASP 3 -7.796 14.927 0.008 3 HB2 ASP 3 HB2 ASP 3 -8.493 13.327 2.455 4 HB3 ASP 3 HB3 ASP 3 -6.849 13.334 1.824 No H/Q in entry = 4 In of MODEL 23 1 H CYS 4 H CYS 4 -9.753 12.017 0.347 2 HA CYS 4 HA CYS 4 -9.757 10.039 -0.773 3 HB2 CYS 4 HB2 CYS 4 -8.453 11.900 -2.676 4 HB3 CYS 4 HB3 CYS 4 -8.229 10.183 -2.991 No H/Q in entry = 4 In of MODEL 23 1 H THR 5 H THR 5 -8.661 8.142 -0.622 2 HA THR 5 HA THR 5 -6.220 8.108 0.815 3 HB THR 5 HB THR 5 -6.315 5.653 0.477 4 HG1 THR 5 HG1 THR 5 -8.648 6.186 -1.038 5 HG22 THR 5 HG21 THR 5 -8.615 5.262 1.424 6 HG21 THR 5 HG22 THR 5 -8.862 7.004 1.301 7 HG23 THR 5 HG23 THR 5 -7.577 6.366 2.326 No H/Q in entry = 7 In of MODEL 23 1 H THR 6 H THR 6 -4.961 9.463 -0.675 2 HA THR 6 HA THR 6 -4.083 8.167 -3.133 3 HB THR 6 HB THR 6 -2.842 10.266 -3.529 4 HG1 THR 6 HG1 THR 6 -4.022 11.170 -1.119 5 HG23 THR 6 HG21 THR 6 -4.630 11.623 -4.061 6 HG22 THR 6 HG22 THR 6 -5.570 11.109 -2.660 7 HG21 THR 6 HG23 THR 6 -5.356 10.016 -4.028 No H/Q in entry = 7 In of MODEL 23 1 H GLY 7 H GLY 7 -2.569 6.651 -2.913 2 HA3 GLY 7 HA2 GLY 7 0.013 7.264 -1.940 3 HA2 GLY 7 HA3 GLY 7 -0.855 6.323 -0.735 No H/Q in entry = 3 In of MODEL 23 1 HA PRO 8 HA PRO 8 1.197 3.473 -3.859 2 HB2 PRO 8 HB2 PRO 8 2.650 2.040 -2.072 3 HB3 PRO 8 HB3 PRO 8 3.250 3.521 -2.827 4 HG2 PRO 8 HG2 PRO 8 2.039 3.133 -0.117 5 HG3 PRO 8 HG3 PRO 8 3.454 4.096 -0.582 6 HD2 PRO 8 HD2 PRO 8 1.020 5.200 -0.145 7 HD3 PRO 8 HD3 PRO 8 2.167 5.856 -1.331 No H/Q in entry = 7 In of MODEL 23 1 H CYS 9 H CYS 9 -0.353 3.019 -0.747 2 HA CYS 9 HA CYS 9 -1.295 0.369 -1.613 3 HB2 CYS 9 HB2 CYS 9 -0.964 1.579 1.130 4 HB3 CYS 9 HB3 CYS 9 -1.898 0.113 0.854 No H/Q in entry = 4 In of MODEL 23 1 H CYS 10 H CYS 10 -2.436 2.824 -2.579 2 HA CYS 10 HA CYS 10 -5.174 2.256 -2.193 3 HB2 CYS 10 HB2 CYS 10 -5.738 4.536 -1.167 4 HB3 CYS 10 HB3 CYS 10 -5.098 3.304 -0.086 No H/Q in entry = 4 In of MODEL 23 1 H ARG 11 H ARG 11 -5.914 2.620 -4.164 2 HA ARG 11 HA ARG 11 -5.184 5.128 -5.511 3 HB2 ARG 11 HB2 ARG 11 -3.961 3.000 -6.351 4 HB3 ARG 11 HB3 ARG 11 -5.513 2.573 -7.057 5 HG2 ARG 11 HG2 ARG 11 -5.506 4.510 -8.440 6 HG3 ARG 11 HG3 ARG 11 -4.102 5.173 -7.601 7 HD2 ARG 11 HD2 ARG 11 -3.816 2.489 -8.827 8 HD3 ARG 11 HD3 ARG 11 -3.912 3.870 -9.920 9 HE ARG 11 HE ARG 11 -2.027 4.253 -7.798 10 HH11 ARG 11 HH11 ARG 11 -2.491 2.842 -10.956 11 HH12 ARG 11 HH12 ARG 11 -0.809 2.895 -11.364 12 HH21 ARG 11 HH21 ARG 11 0.186 4.323 -8.333 13 HH22 ARG 11 HH22 ARG 11 0.711 3.735 -9.876 No H/Q in entry = 13 In of MODEL 23 1 H GLN 12 H GLN 12 -6.723 5.797 -7.171 2 HA GLN 12 HA GLN 12 -8.821 6.192 -7.974 3 HB2 GLN 12 HB2 GLN 12 -8.650 3.532 -8.086 4 HB3 GLN 12 HB3 GLN 12 -9.919 3.661 -6.877 5 HG2 GLN 12 HG2 GLN 12 -11.096 5.208 -8.530 6 HG3 GLN 12 HG3 GLN 12 -9.944 4.604 -9.721 7 HE21 GLN 12 HE21 GLN 12 -12.975 4.268 -8.844 8 HE22 GLN 12 HE22 GLN 12 -13.237 2.587 -9.146 No H/Q in entry = 8 In of MODEL 23 1 H CYS 13 H CYS 13 -7.983 6.350 -4.962 2 HA CYS 13 HA CYS 13 -8.875 7.428 -3.159 3 HB2 CYS 13 HB2 CYS 13 -10.339 8.567 -4.939 4 HB3 CYS 13 HB3 CYS 13 -11.582 7.406 -4.484 No H/Q in entry = 4 In of MODEL 23 1 H LYS 14 H LYS 14 -8.653 4.632 -3.318 2 HA LYS 14 HA LYS 14 -10.463 3.888 -1.202 3 HB2 LYS 14 HB2 LYS 14 -10.830 2.927 -3.967 4 HB3 LYS 14 HB3 LYS 14 -10.833 1.670 -2.737 5 HG2 LYS 14 HG2 LYS 14 -12.485 4.036 -2.152 6 HG3 LYS 14 HG3 LYS 14 -13.020 3.029 -3.499 7 HD2 LYS 14 HD2 LYS 14 -13.008 1.066 -2.053 8 HD3 LYS 14 HD3 LYS 14 -12.427 2.048 -0.707 9 HE2 LYS 14 HE2 LYS 14 -14.565 3.474 -1.238 10 HE3 LYS 14 HE3 LYS 14 -15.119 1.977 -1.988 11 HZ1 LYS 14 HZ1 LYS 14 -14.241 1.056 0.342 12 HZ3 LYS 14 HZ2 LYS 14 -15.834 1.566 0.092 13 HZ2 LYS 14 HZ3 LYS 14 -14.718 2.608 0.819 No H/Q in entry = 13 In of MODEL 23 1 H LEU 15 H LEU 15 -9.620 2.316 0.101 2 HA LEU 15 HA LEU 15 -6.889 1.829 0.084 3 HB2 LEU 15 HB2 LEU 15 -9.079 1.187 1.727 4 HB3 LEU 15 HB3 LEU 15 -8.289 -0.337 1.373 5 HG LEU 15 HG LEU 15 -7.411 0.564 3.430 6 HD13 LEU 15 HD11 LEU 15 -5.656 -0.553 2.548 7 HD12 LEU 15 HD12 LEU 15 -4.962 1.067 2.477 8 HD11 LEU 15 HD13 LEU 15 -5.692 0.356 1.037 9 HD23 LEU 15 HD21 LEU 15 -6.135 2.904 2.179 10 HD22 LEU 15 HD22 LEU 15 -6.831 2.712 3.787 11 HD21 LEU 15 HD23 LEU 15 -7.881 3.012 2.403 No H/Q in entry = 11 In of MODEL 23 1 H LYS 16 H LYS 16 -5.652 0.613 -1.168 2 HA LYS 16 HA LYS 16 -6.578 -1.006 -3.229 3 HB2 LYS 16 HB2 LYS 16 -4.157 -0.018 -2.540 4 HB3 LYS 16 HB3 LYS 16 -3.936 -1.705 -2.094 5 HG2 LYS 16 HG2 LYS 16 -3.966 -2.421 -4.239 6 HG3 LYS 16 HG3 LYS 16 -5.110 -1.181 -4.754 7 HD2 LYS 16 HD2 LYS 16 -3.224 0.486 -4.466 8 HD3 LYS 16 HD3 LYS 16 -2.147 -0.903 -4.302 9 HE2 LYS 16 HE2 LYS 16 -2.250 0.032 -6.606 10 HE3 LYS 16 HE3 LYS 16 -2.698 -1.670 -6.502 11 HZ3 LYS 16 HZ1 LYS 16 -4.962 -1.146 -6.749 12 HZ2 LYS 16 HZ2 LYS 16 -4.164 -0.219 -7.917 13 HZ1 LYS 16 HZ3 LYS 16 -4.706 0.507 -6.489 No H/Q in entry = 13 In of MODEL 23 1 HA PRO 17 HA PRO 17 -7.858 -4.862 -1.532 2 HB2 PRO 17 HB2 PRO 17 -6.132 -6.126 -3.605 3 HB3 PRO 17 HB3 PRO 17 -7.844 -6.387 -3.253 4 HG2 PRO 17 HG2 PRO 17 -7.096 -4.971 -5.380 5 HG3 PRO 17 HG3 PRO 17 -8.509 -4.497 -4.419 6 HD2 PRO 17 HD2 PRO 17 -5.773 -3.307 -4.484 7 HD3 PRO 17 HD3 PRO 17 -7.347 -2.510 -4.287 No H/Q in entry = 7 In of MODEL 23 1 H ALA 18 H ALA 18 -7.154 -6.283 -0.014 2 HA ALA 18 HA ALA 18 -4.606 -5.969 1.129 3 HB2 ALA 18 HB1 ALA 18 -5.224 -7.700 2.648 4 HB3 ALA 18 HB2 ALA 18 -6.441 -8.324 1.534 5 HB1 ALA 18 HB3 ALA 18 -6.673 -6.755 2.306 No H/Q in entry = 5 In of MODEL 23 1 H GLY 19 H GLY 19 -2.721 -6.654 0.368 2 HA3 GLY 19 HA2 GLY 19 -1.446 -8.779 -0.006 3 HA2 GLY 19 HA3 GLY 19 -2.677 -9.160 -1.198 No H/Q in entry = 3 In of MODEL 23 1 H THR 20 H THR 20 -2.153 -5.893 -1.368 2 HA THR 20 HA THR 20 -0.804 -6.101 -3.871 3 HB THR 20 HB THR 20 -1.044 -3.512 -2.390 4 HG1 THR 20 HG1 THR 20 -3.108 -3.711 -2.231 5 HG23 THR 20 HG21 THR 20 -0.242 -3.074 -4.491 6 HG22 THR 20 HG22 THR 20 -1.980 -2.905 -4.734 7 HG21 THR 20 HG23 THR 20 -1.160 -4.384 -5.234 No H/Q in entry = 7 In of MODEL 23 1 H THR 21 H THR 21 1.112 -4.537 -4.278 2 HA THR 21 HA THR 21 3.146 -5.135 -2.241 3 HB THR 21 HB THR 21 4.433 -4.315 -4.599 4 HG1 THR 21 HG1 THR 21 2.364 -6.170 -5.159 5 HG22 THR 21 HG21 THR 21 5.003 -6.742 -4.816 6 HG21 THR 21 HG22 THR 21 3.952 -7.036 -3.430 7 HG23 THR 21 HG23 THR 21 5.377 -6.010 -3.256 No H/Q in entry = 7 In of MODEL 23 1 H CYS 22 H CYS 22 4.970 -3.541 -2.135 2 HA CYS 22 HA CYS 22 3.856 -0.824 -2.134 3 HB2 CYS 22 HB2 CYS 22 5.130 -2.261 -0.125 4 HB3 CYS 22 HB3 CYS 22 6.374 -1.159 -0.705 No H/Q in entry = 4 In of MODEL 23 1 H TRP 23 H TRP 23 7.163 -2.141 -2.298 2 HA TRP 23 HA TRP 23 7.602 -0.613 -4.758 3 HB2 TRP 23 HB2 TRP 23 8.421 0.774 -2.903 4 HB3 TRP 23 HB3 TRP 23 9.440 -0.554 -2.358 5 HD1 TRP 23 HD1 TRP 23 9.136 0.459 -6.055 6 HE1 TRP 23 HE1 TRP 23 11.438 1.279 -6.863 7 HE3 TRP 23 HE3 TRP 23 11.631 0.400 -1.593 8 HZ2 TRP 23 HZ2 TRP 23 13.976 1.827 -5.755 9 HZ3 TRP 23 HZ3 TRP 23 13.994 1.087 -1.554 10 HH2 TRP 23 HH2 TRP 23 15.141 1.785 -3.593 No H/Q in entry = 10 In of MODEL 23 1 H ARG 24 H ARG 24 9.640 -2.507 -2.557 2 HA ARG 24 HA ARG 24 10.967 -4.325 -2.886 3 HB2 ARG 24 HB2 ARG 24 8.805 -5.406 -3.383 4 HB3 ARG 24 HB3 ARG 24 8.978 -4.958 -5.074 5 HG2 ARG 24 HG2 ARG 24 11.254 -6.272 -4.826 6 HG3 ARG 24 HG3 ARG 24 10.376 -7.058 -3.512 7 HD2 ARG 24 HD2 ARG 24 8.513 -7.466 -5.163 8 HD3 ARG 24 HD3 ARG 24 9.622 -6.929 -6.423 9 HE ARG 24 HE ARG 24 11.017 -8.864 -5.142 10 HH11 ARG 24 HH11 ARG 24 7.833 -8.746 -6.565 11 HH12 ARG 24 HH12 ARG 24 7.821 -10.427 -6.982 12 HH21 ARG 24 HH21 ARG 24 11.003 -11.075 -5.690 13 HH22 ARG 24 HH22 ARG 24 9.620 -11.749 -6.485 No H/Q in entry = 13 In of MODEL 23 1 H THR 25 H THR 25 12.926 -3.766 -3.594 2 HA THR 25 HA THR 25 13.251 -3.033 -6.421 3 HB THR 25 HB THR 25 15.270 -2.647 -4.212 4 HG1 THR 25 HG1 THR 25 13.348 -1.504 -3.732 5 HG22 THR 25 HG21 THR 25 15.168 -0.718 -6.384 6 HG21 THR 25 HG22 THR 25 15.577 -2.350 -6.912 7 HG23 THR 25 HG23 THR 25 16.545 -1.556 -5.669 No H/Q in entry = 7 In of MODEL 23 1 H SER 26 H SER 26 14.353 -5.230 -3.922 2 HA SER 26 HA SER 26 15.022 -7.275 -5.710 3 HB2 SER 26 HB2 SER 26 16.947 -5.418 -5.912 4 HB3 SER 26 HB3 SER 26 17.574 -6.314 -4.529 5 HG SER 26 HG SER 26 18.344 -7.553 -6.057 No H/Q in entry = 5 In of MODEL 23 1 H VAL 27 H VAL 27 15.729 -5.787 -2.598 2 HA VAL 27 HA VAL 27 15.729 -8.465 -1.369 3 HB VAL 27 HB VAL 27 16.839 -5.935 -0.154 4 HG11 VAL 27 HG11 VAL 27 16.892 -8.835 0.624 5 HG13 VAL 27 HG12 VAL 27 16.346 -7.449 1.568 6 HG12 VAL 27 HG13 VAL 27 18.066 -7.677 1.251 7 HG22 VAL 27 HG21 VAL 27 19.018 -6.607 -0.810 8 HG21 VAL 27 HG22 VAL 27 18.014 -6.676 -2.258 9 HG23 VAL 27 HG23 VAL 27 18.434 -8.161 -1.405 No H/Q in entry = 9 In of MODEL 23 1 H SER 28 H SER 28 14.367 -5.239 -1.252 2 HA SER 28 HA SER 28 12.876 -5.637 1.149 3 HB2 SER 28 HB2 SER 28 13.419 -3.382 0.479 4 HB3 SER 28 HB3 SER 28 12.609 -3.599 -1.072 5 HG SER 28 HG SER 28 10.643 -3.770 0.039 No H/Q in entry = 5 In of MODEL 23 1 H SER 29 H SER 29 10.829 -6.351 1.445 2 HA SER 29 HA SER 29 9.188 -6.947 -0.908 3 HB2 SER 29 HB2 SER 29 9.912 -8.927 1.261 4 HB3 SER 29 HB3 SER 29 8.609 -9.177 0.100 5 HG SER 29 HG SER 29 10.398 -10.151 -0.746 No H/Q in entry = 5 In of MODEL 23 1 H HIS 30 H HIS 30 8.056 -5.048 -0.124 2 HA HIS 30 HA HIS 30 6.506 -5.483 2.331 3 HB2 HIS 30 HB2 HIS 30 7.070 -2.994 0.717 4 HB3 HIS 30 HB3 HIS 30 5.906 -3.040 2.037 5 HD1 HIS 30 HD1 HIS 30 6.919 -1.988 4.022 6 HD2 HIS 30 HD2 HIS 30 9.684 -4.256 1.907 7 HE1 HIS 30 HE1 HIS 30 9.055 -1.844 5.340 8 HE2 HIS 30 HE2 HIS 30 10.690 -3.295 4.087 No H/Q in entry = 8 In of MODEL 23 1 H TYR 31 H TYR 31 4.267 -5.390 2.343 2 HA TYR 31 HA TYR 31 2.917 -5.213 -0.256 3 HB2 TYR 31 HB2 TYR 31 2.679 -7.461 1.742 4 HB3 TYR 31 HB3 TYR 31 1.460 -7.159 0.508 5 HD1 TYR 31 HD1 TYR 31 1.644 -8.277 -1.505 6 HD2 TYR 31 HD2 TYR 31 5.153 -7.649 0.817 7 HE1 TYR 31 HE1 TYR 31 2.941 -9.607 -3.116 8 HE2 TYR 31 HE2 TYR 31 6.460 -8.976 -0.788 9 HH TYR 31 HH TYR 31 5.670 -9.595 -3.739 No H/Q in entry = 9 In of MODEL 23 1 H CYS 32 H CYS 32 0.597 -4.838 -0.085 2 HA CYS 32 HA CYS 32 -0.001 -3.138 2.210 3 HB2 CYS 32 HB2 CYS 32 -1.635 -3.508 -0.304 4 HB3 CYS 32 HB3 CYS 32 -1.775 -2.211 0.878 No H/Q in entry = 4 In of MODEL 23 1 H THR 33 H THR 33 -1.528 -3.573 3.701 2 HA THR 33 HA THR 33 -2.779 -6.207 3.595 3 HB THR 33 HB THR 33 -1.662 -5.801 5.646 4 HG1 THR 33 HG1 THR 33 -4.380 -5.213 6.177 5 HG22 THR 33 HG21 THR 33 -2.804 -3.750 7.005 6 HG21 THR 33 HG22 THR 33 -2.708 -3.088 5.373 7 HG23 THR 33 HG23 THR 33 -1.250 -3.675 6.174 No H/Q in entry = 7 In of MODEL 23 1 H GLY 34 H GLY 34 -3.664 -3.558 2.200 2 HA3 GLY 34 HA2 GLY 34 -5.645 -2.532 1.663 3 HA2 GLY 34 HA3 GLY 34 -6.376 -4.082 2.049 No H/Q in entry = 3 In of MODEL 23 1 H ARG 35 H ARG 35 -4.655 -2.317 4.496 2 HA ARG 35 HA ARG 35 -7.220 -1.778 5.830 3 HB2 ARG 35 HB2 ARG 35 -5.263 -3.275 6.818 4 HB3 ARG 35 HB3 ARG 35 -4.633 -1.710 7.312 5 HG2 ARG 35 HG2 ARG 35 -5.860 -2.448 9.148 6 HG3 ARG 35 HG3 ARG 35 -6.935 -1.305 8.340 7 HD2 ARG 35 HD2 ARG 35 -8.378 -2.932 7.656 8 HD3 ARG 35 HD3 ARG 35 -7.115 -4.157 7.546 9 HE ARG 35 HE ARG 35 -8.747 -3.550 9.830 10 HH11 ARG 35 HH11 ARG 35 -5.708 -4.897 8.769 11 HH12 ARG 35 HH12 ARG 35 -5.505 -5.876 10.183 12 HH21 ARG 35 HH21 ARG 35 -8.482 -4.836 11.691 13 HH22 ARG 35 HH22 ARG 35 -7.080 -5.842 11.842 No H/Q in entry = 13 In of MODEL 23 1 H SER 36 H SER 36 -4.142 -0.382 4.893 2 HA SER 36 HA SER 36 -5.259 2.260 4.934 3 HB2 SER 36 HB2 SER 36 -4.553 1.801 7.345 4 HB3 SER 36 HB3 SER 36 -2.893 1.804 6.752 5 HG SER 36 HG SER 36 -2.962 3.900 6.603 No H/Q in entry = 5 In of MODEL 23 1 H CYS 37 H CYS 37 -3.624 3.904 4.222 2 HA CYS 37 HA CYS 37 -2.206 2.902 1.964 3 HB2 CYS 37 HB2 CYS 37 -2.178 5.657 3.215 4 HB3 CYS 37 HB3 CYS 37 -1.517 5.251 1.635 No H/Q in entry = 4 In of MODEL 23 1 H GLU 38 H GLU 38 -1.334 3.745 5.227 2 HA GLU 38 HA GLU 38 1.438 4.065 4.884 3 HB2 GLU 38 HB2 GLU 38 -0.219 3.199 7.249 4 HB3 GLU 38 HB3 GLU 38 1.524 3.406 7.342 5 HG2 GLU 38 HG2 GLU 38 1.305 5.743 6.740 6 HG3 GLU 38 HG3 GLU 38 -0.438 5.550 6.560 No H/Q in entry = 6 In of MODEL 23 1 H CYS 39 H CYS 39 2.791 2.623 4.060 2 HA CYS 39 HA CYS 39 2.255 -0.114 3.766 3 HB2 CYS 39 HB2 CYS 39 4.045 1.518 2.650 4 HB3 CYS 39 HB3 CYS 39 5.088 0.803 3.875 No H/Q in entry = 4 In of MODEL 23 1 HA PRO 40 HA PRO 40 2.985 -1.877 7.759 2 HB2 PRO 40 HB2 PRO 40 4.344 -4.039 6.221 3 HB3 PRO 40 HB3 PRO 40 3.064 -4.155 7.434 4 HG2 PRO 40 HG2 PRO 40 2.510 -4.457 4.850 5 HG3 PRO 40 HG3 PRO 40 1.398 -3.585 5.922 6 HD2 PRO 40 HD2 PRO 40 3.306 -2.516 3.891 7 HD3 PRO 40 HD3 PRO 40 1.695 -1.927 4.348 No H/Q in entry = 7 In of MODEL 23 1 H SER 41 H SER 41 4.814 -2.831 9.057 2 HA SER 41 HA SER 41 7.302 -1.431 8.369 3 HB2 SER 41 HB2 SER 41 7.835 -1.556 10.765 4 HB3 SER 41 HB3 SER 41 6.269 -0.788 10.508 5 HG SER 41 HG SER 41 5.298 -2.805 11.010 No H/Q in entry = 5 In of MODEL 23 1 H TYR 42 H TYR 42 5.966 -4.556 9.201 2 HA TYR 42 HA TYR 42 8.627 -5.777 9.052 3 HB2 TYR 42 HB2 TYR 42 7.359 -7.850 9.822 4 HB3 TYR 42 HB3 TYR 42 7.468 -6.524 10.976 5 HD1 TYR 42 HD1 TYR 42 5.504 -5.292 11.643 6 HD2 TYR 42 HD2 TYR 42 5.234 -8.377 8.725 7 HE1 TYR 42 HE1 TYR 42 3.055 -5.284 11.869 8 HE2 TYR 42 HE2 TYR 42 2.784 -8.377 8.943 9 HH TYR 42 HH TYR 42 1.017 -6.289 9.848 No H/Q in entry = 9 In of MODEL 23 1 HA PRO 43 HA PRO 43 7.950 -7.427 5.022 2 HB2 PRO 43 HB2 PRO 43 9.248 -9.805 5.164 3 HB3 PRO 43 HB3 PRO 43 10.093 -8.254 5.108 4 HG2 PRO 43 HG2 PRO 43 9.466 -9.986 7.469 5 HG3 PRO 43 HG3 PRO 43 10.967 -9.124 7.080 6 HD2 PRO 43 HD2 PRO 43 9.164 -8.178 8.865 7 HD3 PRO 43 HD3 PRO 43 10.159 -7.109 7.855 No H/Q in entry = 7 In of MODEL 23 1 H GLY 44 H GLY 44 7.076 -9.331 3.828 2 HA3 GLY 44 HA2 GLY 44 5.281 -10.992 5.464 3 HA2 GLY 44 HA3 GLY 44 4.615 -10.050 4.139 No H/Q in entry = 3 In of MODEL 24 1 H1 ALA 1 H3 ALA 1 -8.194 16.740 -2.466 2 H2 ALA 1 H2 ALA 1 -8.678 15.967 -3.920 3 H3 ALA 1 H1 ALA 1 -9.779 16.975 -3.074 4 HA ALA 1 HA ALA 1 -10.303 14.706 -2.723 5 HB3 ALA 1 HB1 ALA 1 -8.546 13.442 -1.275 6 HB2 ALA 1 HB2 ALA 1 -7.406 14.566 -2.015 7 HB1 ALA 1 HB3 ALA 1 -8.368 13.492 -3.029 No H/Q in entry = 7 In of MODEL 24 1 H MET 2 H MET 2 -11.712 14.771 -1.111 2 HA MET 2 HA MET 2 -11.061 16.353 1.271 3 HB2 MET 2 HB2 MET 2 -13.688 15.421 0.114 4 HB3 MET 2 HB3 MET 2 -13.553 16.190 1.690 5 HG2 MET 2 HG2 MET 2 -13.067 18.242 0.805 6 HG3 MET 2 HG3 MET 2 -12.387 17.565 -0.674 7 HE1 MET 2 HE1 MET 2 -13.356 19.233 -2.036 8 HE3 MET 2 HE2 MET 2 -15.003 19.214 -2.666 9 HE2 MET 2 HE3 MET 2 -13.908 17.877 -3.020 No H/Q in entry = 9 In of MODEL 24 1 H ASP 3 H ASP 3 -12.024 13.149 0.228 2 HA ASP 3 HA ASP 3 -11.264 12.103 2.839 3 HB2 ASP 3 HB2 ASP 3 -13.849 12.546 2.592 4 HB3 ASP 3 HB3 ASP 3 -13.805 11.056 1.654 No H/Q in entry = 4 In of MODEL 24 1 H CYS 4 H CYS 4 -10.006 12.018 0.275 2 HA CYS 4 HA CYS 4 -10.329 9.201 -0.498 3 HB2 CYS 4 HB2 CYS 4 -9.250 11.607 -1.942 4 HB3 CYS 4 HB3 CYS 4 -8.841 9.979 -2.472 No H/Q in entry = 4 In of MODEL 24 1 H THR 5 H THR 5 -8.967 7.865 0.480 2 HA THR 5 HA THR 5 -6.664 8.611 1.877 3 HB THR 5 HB THR 5 -6.119 6.192 1.885 4 HG1 THR 5 HG1 THR 5 -7.575 4.794 0.793 5 HG23 THR 5 HG21 THR 5 -8.127 5.353 2.954 6 HG22 THR 5 HG22 THR 5 -9.050 6.715 2.317 7 HG21 THR 5 HG23 THR 5 -7.766 6.993 3.494 No H/Q in entry = 7 In of MODEL 24 1 H THR 6 H THR 6 -5.304 9.885 0.644 2 HA THR 6 HA THR 6 -4.271 8.869 -1.872 3 HB THR 6 HB THR 6 -2.825 11.070 -1.537 4 HG1 THR 6 HG1 THR 6 -3.507 12.347 -0.019 5 HG22 THR 6 HG21 THR 6 -5.390 12.129 -2.056 6 HG21 THR 6 HG22 THR 6 -5.311 10.524 -2.783 7 HG23 THR 6 HG23 THR 6 -4.106 11.742 -3.201 No H/Q in entry = 7 In of MODEL 24 1 H GLY 7 H GLY 7 -2.625 7.499 -1.921 2 HA3 GLY 7 HA2 GLY 7 -0.150 7.964 -0.686 3 HA2 GLY 7 HA3 GLY 7 -1.047 6.826 0.308 No H/Q in entry = 3 In of MODEL 24 1 HA PRO 8 HA PRO 8 1.212 4.584 -3.164 2 HB2 PRO 8 HB2 PRO 8 2.791 3.028 -1.607 3 HB3 PRO 8 HB3 PRO 8 3.271 4.644 -2.140 4 HG2 PRO 8 HG2 PRO 8 2.126 3.777 0.488 5 HG3 PRO 8 HG3 PRO 8 3.462 4.898 0.165 6 HD2 PRO 8 HD2 PRO 8 0.954 5.740 0.761 7 HD3 PRO 8 HD3 PRO 8 2.043 6.651 -0.306 No H/Q in entry = 7 In of MODEL 24 1 H CYS 9 H CYS 9 -0.297 3.623 -0.154 2 HA CYS 9 HA CYS 9 -0.790 0.921 -1.104 3 HB2 CYS 9 HB2 CYS 9 -0.243 1.608 1.326 4 HB3 CYS 9 HB3 CYS 9 -1.928 2.105 1.413 No H/Q in entry = 4 In of MODEL 24 1 H CYS 10 H CYS 10 -2.137 3.737 -1.899 2 HA CYS 10 HA CYS 10 -4.842 2.583 -2.077 3 HB2 CYS 10 HB2 CYS 10 -4.151 5.518 -1.829 4 HB3 CYS 10 HB3 CYS 10 -5.769 4.833 -1.929 No H/Q in entry = 4 In of MODEL 24 1 H ARG 11 H ARG 11 -6.046 3.091 -3.980 2 HA ARG 11 HA ARG 11 -4.345 3.365 -6.308 3 HB2 ARG 11 HB2 ARG 11 -5.985 1.602 -6.360 4 HB3 ARG 11 HB3 ARG 11 -7.283 2.734 -6.013 5 HG2 ARG 11 HG2 ARG 11 -7.611 2.966 -8.188 6 HG3 ARG 11 HG3 ARG 11 -6.006 3.683 -8.331 7 HD2 ARG 11 HD2 ARG 11 -5.039 1.715 -9.020 8 HD3 ARG 11 HD3 ARG 11 -6.254 0.716 -8.225 9 HE ARG 11 HE ARG 11 -7.411 2.215 -10.332 10 HH11 ARG 11 HH11 ARG 11 -5.382 -0.559 -9.727 11 HH12 ARG 11 HH12 ARG 11 -5.829 -1.363 -11.193 12 HH21 ARG 11 HH21 ARG 11 -8.001 1.159 -12.262 13 HH22 ARG 11 HH22 ARG 11 -7.315 -0.388 -12.633 No H/Q in entry = 13 In of MODEL 24 1 H GLN 12 H GLN 12 -7.630 4.618 -6.222 2 HA GLN 12 HA GLN 12 -6.546 7.279 -6.870 3 HB2 GLN 12 HB2 GLN 12 -8.877 5.753 -7.970 4 HB3 GLN 12 HB3 GLN 12 -8.906 7.511 -7.985 5 HG2 GLN 12 HG2 GLN 12 -6.430 6.343 -9.014 6 HG3 GLN 12 HG3 GLN 12 -7.871 5.939 -9.946 7 HE21 GLN 12 HE21 GLN 12 -6.979 8.868 -8.168 8 HE22 GLN 12 HE22 GLN 12 -7.091 9.935 -9.523 No H/Q in entry = 8 In of MODEL 24 1 H CYS 13 H CYS 13 -8.711 5.444 -4.892 2 HA CYS 13 HA CYS 13 -8.982 7.442 -2.954 3 HB2 CYS 13 HB2 CYS 13 -10.402 8.488 -4.739 4 HB3 CYS 13 HB3 CYS 13 -11.484 7.105 -4.620 No H/Q in entry = 4 In of MODEL 24 1 H LYS 14 H LYS 14 -8.476 4.629 -3.133 2 HA LYS 14 HA LYS 14 -10.238 3.733 -1.057 3 HB2 LYS 14 HB2 LYS 14 -10.454 2.614 -3.830 4 HB3 LYS 14 HB3 LYS 14 -10.754 1.579 -2.441 5 HG2 LYS 14 HG2 LYS 14 -12.862 2.283 -2.629 6 HG3 LYS 14 HG3 LYS 14 -12.279 3.749 -1.838 7 HD2 LYS 14 HD2 LYS 14 -13.242 4.715 -3.657 8 HD3 LYS 14 HD3 LYS 14 -11.660 4.368 -4.359 9 HE2 LYS 14 HE2 LYS 14 -13.343 3.647 -5.903 10 HE3 LYS 14 HE3 LYS 14 -12.579 2.218 -5.209 11 HZ3 LYS 14 HZ1 LYS 14 -14.450 1.646 -4.087 12 HZ2 LYS 14 HZ2 LYS 14 -15.182 2.455 -5.380 13 HZ1 LYS 14 HZ3 LYS 14 -14.982 3.241 -3.896 No H/Q in entry = 13 In of MODEL 24 1 H LEU 15 H LEU 15 -9.266 2.241 0.217 2 HA LEU 15 HA LEU 15 -6.526 1.803 0.044 3 HB2 LEU 15 HB2 LEU 15 -8.712 0.942 1.741 4 HB3 LEU 15 HB3 LEU 15 -7.537 -0.341 1.526 5 HG LEU 15 HG LEU 15 -6.744 2.432 2.386 6 HD12 LEU 15 HD11 LEU 15 -7.164 0.117 4.250 7 HD11 LEU 15 HD12 LEU 15 -8.428 1.302 3.925 8 HD13 LEU 15 HD13 LEU 15 -6.901 1.816 4.642 9 HD23 LEU 15 HD21 LEU 15 -4.961 0.705 3.451 10 HD22 LEU 15 HD22 LEU 15 -4.759 1.493 1.887 11 HD21 LEU 15 HD23 LEU 15 -5.395 -0.150 1.972 No H/Q in entry = 11 In of MODEL 24 1 H LYS 16 H LYS 16 -5.438 0.681 -1.421 2 HA LYS 16 HA LYS 16 -6.483 -1.051 -3.296 3 HB2 LYS 16 HB2 LYS 16 -3.964 -0.040 -2.683 4 HB3 LYS 16 HB3 LYS 16 -3.760 -1.783 -2.574 5 HG2 LYS 16 HG2 LYS 16 -3.449 -1.731 -4.774 6 HG3 LYS 16 HG3 LYS 16 -5.190 -1.476 -4.900 7 HD2 LYS 16 HD2 LYS 16 -4.472 0.317 -6.111 8 HD3 LYS 16 HD3 LYS 16 -4.468 1.046 -4.504 9 HE2 LYS 16 HE2 LYS 16 -2.138 -0.011 -6.082 10 HE3 LYS 16 HE3 LYS 16 -2.402 1.628 -5.489 11 HZ3 LYS 16 HZ1 LYS 16 -0.783 0.504 -4.130 12 HZ2 LYS 16 HZ2 LYS 16 -1.853 -0.769 -3.825 13 HZ1 LYS 16 HZ3 LYS 16 -2.183 0.775 -3.218 No H/Q in entry = 13 In of MODEL 24 1 HA PRO 17 HA PRO 17 -7.474 -4.895 -1.385 2 HB2 PRO 17 HB2 PRO 17 -5.921 -6.156 -3.594 3 HB3 PRO 17 HB3 PRO 17 -7.575 -6.471 -3.059 4 HG2 PRO 17 HG2 PRO 17 -7.112 -5.084 -5.282 5 HG3 PRO 17 HG3 PRO 17 -8.430 -4.631 -4.185 6 HD2 PRO 17 HD2 PRO 17 -5.761 -3.354 -4.573 7 HD3 PRO 17 HD3 PRO 17 -7.331 -2.605 -4.222 No H/Q in entry = 7 In of MODEL 24 1 H ALA 18 H ALA 18 -6.584 -6.282 0.071 2 HA ALA 18 HA ALA 18 -3.980 -5.855 1.007 3 HB3 ALA 18 HB1 ALA 18 -4.461 -7.380 2.654 4 HB2 ALA 18 HB2 ALA 18 -5.367 -8.433 1.568 5 HB1 ALA 18 HB3 ALA 18 -6.086 -6.928 2.140 No H/Q in entry = 5 In of MODEL 24 1 H GLY 19 H GLY 19 -2.060 -6.616 0.389 2 HA3 GLY 19 HA2 GLY 19 -0.731 -8.595 -0.205 3 HA2 GLY 19 HA3 GLY 19 -2.009 -9.018 -1.332 No H/Q in entry = 3 In of MODEL 24 1 H THR 20 H THR 20 -1.844 -5.797 -1.639 2 HA THR 20 HA THR 20 -0.325 -5.971 -4.080 3 HB THR 20 HB THR 20 -1.385 -3.420 -2.895 4 HG1 THR 20 HG1 THR 20 -3.264 -4.348 -2.878 5 HG23 THR 20 HG21 THR 20 -1.834 -2.828 -5.201 6 HG22 THR 20 HG22 THR 20 -1.225 -4.394 -5.737 7 HG21 THR 20 HG23 THR 20 -0.133 -3.235 -4.978 No H/Q in entry = 7 In of MODEL 24 1 H THR 21 H THR 21 1.819 -5.885 -4.047 2 HA THR 21 HA THR 21 3.338 -4.885 -1.888 3 HB THR 21 HB THR 21 4.932 -4.895 -4.250 4 HG1 THR 21 HG1 THR 21 3.922 -6.259 -5.459 5 HG23 THR 21 HG21 THR 21 5.825 -5.619 -2.168 6 HG22 THR 21 HG22 THR 21 5.852 -6.988 -3.280 7 HG21 THR 21 HG23 THR 21 4.612 -6.892 -2.029 No H/Q in entry = 7 In of MODEL 24 1 H CYS 22 H CYS 22 4.600 -3.026 -1.700 2 HA CYS 22 HA CYS 22 3.553 -0.735 -3.163 3 HB2 CYS 22 HB2 CYS 22 5.184 -1.056 -0.658 4 HB3 CYS 22 HB3 CYS 22 5.061 0.508 -1.458 No H/Q in entry = 4 In of MODEL 24 1 H TRP 23 H TRP 23 6.842 -1.387 -1.978 2 HA TRP 23 HA TRP 23 7.962 -0.081 -4.296 3 HB2 TRP 23 HB2 TRP 23 8.940 0.248 -2.053 4 HB3 TRP 23 HB3 TRP 23 9.347 -1.464 -1.989 5 HD1 TRP 23 HD1 TRP 23 9.913 0.675 -5.130 6 HE1 TRP 23 HE1 TRP 23 12.443 0.789 -5.590 7 HE3 TRP 23 HE3 TRP 23 11.611 -1.663 -0.913 8 HZ2 TRP 23 HZ2 TRP 23 14.841 -0.007 -4.332 9 HZ3 TRP 23 HZ3 TRP 23 14.037 -1.947 -0.618 10 HH2 TRP 23 HH2 TRP 23 15.617 -1.136 -2.293 No H/Q in entry = 10 In of MODEL 24 1 H ARG 24 H ARG 24 7.684 -3.346 -3.034 2 HA ARG 24 HA ARG 24 8.076 -5.390 -3.952 3 HB2 ARG 24 HB2 ARG 24 6.754 -4.007 -5.842 4 HB3 ARG 24 HB3 ARG 24 8.247 -4.325 -6.715 5 HG2 ARG 24 HG2 ARG 24 6.853 -6.565 -5.327 6 HG3 ARG 24 HG3 ARG 24 6.248 -5.981 -6.879 7 HD2 ARG 24 HD2 ARG 24 8.547 -6.296 -7.803 8 HD3 ARG 24 HD3 ARG 24 8.999 -7.056 -6.278 9 HE ARG 24 HE ARG 24 6.741 -8.373 -7.226 10 HH11 ARG 24 HH11 ARG 24 10.060 -7.881 -8.184 11 HH12 ARG 24 HH12 ARG 24 10.173 -9.391 -9.023 12 HH21 ARG 24 HH21 ARG 24 6.887 -10.360 -8.329 13 HH22 ARG 24 HH22 ARG 24 8.372 -10.799 -9.106 No H/Q in entry = 13 In of MODEL 24 1 H THR 25 H THR 25 10.031 -6.160 -3.477 2 HA THR 25 HA THR 25 12.191 -5.782 -5.358 3 HB THR 25 HB THR 25 13.015 -5.273 -2.553 4 HG1 THR 25 HG1 THR 25 11.875 -3.230 -4.150 5 HG22 THR 25 HG21 THR 25 14.038 -3.402 -4.422 6 HG21 THR 25 HG22 THR 25 14.170 -5.019 -5.114 7 HG23 THR 25 HG23 THR 25 14.890 -4.671 -3.542 No H/Q in entry = 7 In of MODEL 24 1 H SER 26 H SER 26 14.061 -7.189 -4.848 2 HA SER 26 HA SER 26 13.106 -9.735 -3.845 3 HB2 SER 26 HB2 SER 26 14.440 -9.510 -5.970 4 HB3 SER 26 HB3 SER 26 15.835 -9.086 -4.978 5 HG SER 26 HG SER 26 15.488 -11.398 -5.618 No H/Q in entry = 5 In of MODEL 24 1 H VAL 27 H VAL 27 13.064 -8.295 -1.692 2 HA VAL 27 HA VAL 27 14.834 -9.521 0.093 3 HB VAL 27 HB VAL 27 16.521 -8.030 -0.886 4 HG11 VAL 27 HG11 VAL 27 14.773 -6.228 -1.407 5 HG13 VAL 27 HG12 VAL 27 16.375 -5.701 -0.894 6 HG12 VAL 27 HG13 VAL 27 15.034 -5.688 0.252 7 HG22 VAL 27 HG21 VAL 27 16.825 -8.656 1.410 8 HG21 VAL 27 HG22 VAL 27 15.722 -7.389 1.949 9 HG23 VAL 27 HG23 VAL 27 17.276 -6.960 1.232 No H/Q in entry = 9 In of MODEL 24 1 H SER 28 H SER 28 12.855 -6.683 -0.561 2 HA SER 28 HA SER 28 11.593 -7.043 2.068 3 HB2 SER 28 HB2 SER 28 11.456 -4.613 2.365 4 HB3 SER 28 HB3 SER 28 13.137 -5.124 2.211 5 HG SER 28 HG SER 28 12.926 -3.402 0.873 No H/Q in entry = 5 In of MODEL 24 1 H SER 29 H SER 29 9.924 -8.154 0.948 2 HA SER 29 HA SER 29 8.434 -6.822 -1.123 3 HB2 SER 29 HB2 SER 29 8.767 -9.406 -0.643 4 HB3 SER 29 HB3 SER 29 7.329 -9.176 0.351 5 HG SER 29 HG SER 29 6.191 -8.566 -1.431 No H/Q in entry = 5 In of MODEL 24 1 H HIS 30 H HIS 30 7.862 -4.872 -0.022 2 HA HIS 30 HA HIS 30 6.275 -4.904 2.348 3 HB2 HIS 30 HB2 HIS 30 6.841 -2.756 0.303 4 HB3 HIS 30 HB3 HIS 30 5.854 -2.483 1.735 5 HD1 HIS 30 HD1 HIS 30 7.411 -0.895 2.933 6 HD2 HIS 30 HD2 HIS 30 9.253 -4.458 1.848 7 HE1 HIS 30 HE1 HIS 30 9.648 -0.872 4.082 8 HE2 HIS 30 HE2 HIS 30 10.776 -3.002 3.348 No H/Q in entry = 8 In of MODEL 24 1 H TYR 31 H TYR 31 4.479 -6.186 2.056 2 HA TYR 31 HA TYR 31 2.705 -5.721 -0.188 3 HB2 TYR 31 HB2 TYR 31 2.749 -7.662 2.103 4 HB3 TYR 31 HB3 TYR 31 1.288 -7.455 1.143 5 HD1 TYR 31 HD1 TYR 31 1.994 -7.342 -1.550 6 HD2 TYR 31 HD2 TYR 31 3.944 -9.539 1.528 7 HE1 TYR 31 HE1 TYR 31 2.873 -8.907 -3.232 8 HE2 TYR 31 HE2 TYR 31 4.829 -11.109 -0.145 9 HH TYR 31 HH TYR 31 3.668 -11.412 -3.178 No H/Q in entry = 9 In of MODEL 24 1 H CYS 32 H CYS 32 0.452 -5.181 0.075 2 HA CYS 32 HA CYS 32 0.070 -3.198 2.183 3 HB2 CYS 32 HB2 CYS 32 -0.965 -3.603 -0.546 4 HB3 CYS 32 HB3 CYS 32 -2.155 -3.015 0.610 No H/Q in entry = 4 In of MODEL 24 1 H THR 33 H THR 33 -1.418 -3.368 3.769 2 HA THR 33 HA THR 33 -2.804 -5.929 4.010 3 HB THR 33 HB THR 33 -2.966 -5.506 6.329 4 HG1 THR 33 HG1 THR 33 -2.618 -3.474 7.220 5 HG22 THR 33 HG21 THR 33 -0.467 -4.059 6.265 6 HG21 THR 33 HG22 THR 33 -0.482 -5.411 5.132 7 HG23 THR 33 HG23 THR 33 -0.820 -5.688 6.841 No H/Q in entry = 7 In of MODEL 24 1 H GLY 34 H GLY 34 -3.582 -3.331 2.429 2 HA3 GLY 34 HA2 GLY 34 -5.501 -2.147 1.963 3 HA2 GLY 34 HA3 GLY 34 -6.293 -3.675 2.311 No H/Q in entry = 3 In of MODEL 24 1 H ARG 35 H ARG 35 -4.516 -1.933 4.760 2 HA ARG 35 HA ARG 35 -7.076 -1.297 6.074 3 HB2 ARG 35 HB2 ARG 35 -4.510 -2.390 7.110 4 HB3 ARG 35 HB3 ARG 35 -5.408 -1.298 8.155 5 HG2 ARG 35 HG2 ARG 35 -6.967 -3.464 6.903 6 HG3 ARG 35 HG3 ARG 35 -5.774 -3.953 8.108 7 HD2 ARG 35 HD2 ARG 35 -6.759 -2.398 9.716 8 HD3 ARG 35 HD3 ARG 35 -7.943 -1.895 8.511 9 HE ARG 35 HE ARG 35 -8.020 -4.257 10.123 10 HH11 ARG 35 HH11 ARG 35 -9.003 -2.892 7.066 11 HH12 ARG 35 HH12 ARG 35 -10.350 -3.964 6.878 12 HH21 ARG 35 HH21 ARG 35 -9.791 -5.669 9.877 13 HH22 ARG 35 HH22 ARG 35 -10.797 -5.540 8.474 No H/Q in entry = 13 In of MODEL 24 1 H SER 36 H SER 36 -3.836 -0.160 5.335 2 HA SER 36 HA SER 36 -4.728 2.569 5.959 3 HB2 SER 36 HB2 SER 36 -2.360 1.121 7.014 4 HB3 SER 36 HB3 SER 36 -2.111 2.801 6.541 5 HG SER 36 HG SER 36 -3.686 3.424 7.986 No H/Q in entry = 5 In of MODEL 24 1 H CYS 37 H CYS 37 -3.711 4.235 4.739 2 HA CYS 37 HA CYS 37 -3.160 3.490 2.046 3 HB2 CYS 37 HB2 CYS 37 -4.144 5.727 3.150 4 HB3 CYS 37 HB3 CYS 37 -2.463 6.221 2.983 No H/Q in entry = 4 In of MODEL 24 1 H GLU 38 H GLU 38 -1.211 4.068 4.839 2 HA GLU 38 HA GLU 38 1.225 4.328 3.249 3 HB2 GLU 38 HB2 GLU 38 0.944 4.342 6.256 4 HB3 GLU 38 HB3 GLU 38 2.342 4.852 5.321 5 HG2 GLU 38 HG2 GLU 38 1.489 6.879 4.909 6 HG3 GLU 38 HG3 GLU 38 -0.142 6.257 4.661 No H/Q in entry = 6 In of MODEL 24 1 H CYS 39 H CYS 39 2.491 2.651 2.801 2 HA CYS 39 HA CYS 39 1.837 0.016 3.452 3 HB2 CYS 39 HB2 CYS 39 3.744 1.322 1.837 4 HB3 CYS 39 HB3 CYS 39 4.655 0.253 2.898 No H/Q in entry = 4 In of MODEL 24 1 HA PRO 40 HA PRO 40 3.496 -0.500 7.517 2 HB2 PRO 40 HB2 PRO 40 3.866 -3.176 7.558 3 HB3 PRO 40 HB3 PRO 40 2.259 -2.442 7.592 4 HG2 PRO 40 HG2 PRO 40 3.754 -3.624 5.282 5 HG3 PRO 40 HG3 PRO 40 2.046 -3.810 5.722 6 HD2 PRO 40 HD2 PRO 40 2.896 -2.098 3.790 7 HD3 PRO 40 HD3 PRO 40 1.454 -1.796 4.781 No H/Q in entry = 7 In of MODEL 24 1 H SER 41 H SER 41 5.367 -1.720 8.643 2 HA SER 41 HA SER 41 7.787 -1.248 7.052 3 HB2 SER 41 HB2 SER 41 7.213 -1.203 10.003 4 HB3 SER 41 HB3 SER 41 8.866 -1.377 9.413 5 HG SER 41 HG SER 41 8.576 0.584 8.269 No H/Q in entry = 5 In of MODEL 24 1 H TYR 42 H TYR 42 6.252 -3.665 6.745 2 HA TYR 42 HA TYR 42 8.019 -5.674 7.961 3 HB2 TYR 42 HB2 TYR 42 5.187 -5.698 7.046 4 HB3 TYR 42 HB3 TYR 42 6.104 -7.192 6.883 5 HD1 TYR 42 HD1 TYR 42 4.844 -4.698 9.296 6 HD2 TYR 42 HD2 TYR 42 6.652 -8.515 8.789 7 HE1 TYR 42 HE1 TYR 42 4.426 -5.204 11.665 8 HE2 TYR 42 HE2 TYR 42 6.237 -9.033 11.157 9 HH TYR 42 HH TYR 42 5.825 -7.911 13.242 No H/Q in entry = 9 In of MODEL 24 1 HA PRO 43 HA PRO 43 9.562 -5.525 3.632 2 HB2 PRO 43 HB2 PRO 43 12.090 -6.294 4.261 3 HB3 PRO 43 HB3 PRO 43 11.541 -4.617 4.366 4 HG2 PRO 43 HG2 PRO 43 11.820 -6.658 6.539 5 HG3 PRO 43 HG3 PRO 43 12.274 -4.944 6.550 6 HD2 PRO 43 HD2 PRO 43 9.996 -5.851 7.695 7 HD3 PRO 43 HD3 PRO 43 10.112 -4.245 6.948 No H/Q in entry = 7 In of MODEL 24 1 H GLY 44 H GLY 44 8.368 -7.309 2.938 2 HA3 GLY 44 HA2 GLY 44 8.720 -9.445 1.896 3 HA2 GLY 44 HA3 GLY 44 9.767 -9.882 3.238 No H/Q in entry = 3 In of MODEL 25 1 H1 ALA 1 H3 ALA 1 -11.212 16.744 3.312 2 H2 ALA 1 H2 ALA 1 -11.541 15.904 1.851 3 H3 ALA 1 H1 ALA 1 -12.667 17.048 2.459 4 HA ALA 1 HA ALA 1 -13.230 15.720 4.244 5 HB3 ALA 1 HB1 ALA 1 -13.042 13.575 2.223 6 HB1 ALA 1 HB2 ALA 1 -13.830 15.068 1.715 7 HB2 ALA 1 HB3 ALA 1 -14.439 14.181 3.112 No H/Q in entry = 7 In of MODEL 25 1 H MET 2 H MET 2 -13.067 13.378 5.112 2 HA MET 2 HA MET 2 -10.223 12.856 5.610 3 HB2 MET 2 HB2 MET 2 -12.179 13.246 7.413 4 HB3 MET 2 HB3 MET 2 -12.309 11.503 7.228 5 HG2 MET 2 HG2 MET 2 -9.943 11.269 7.793 6 HG3 MET 2 HG3 MET 2 -9.822 13.016 7.990 7 HE2 MET 2 HE1 MET 2 -9.402 12.750 11.393 8 HE1 MET 2 HE2 MET 2 -8.629 12.183 9.912 9 HE3 MET 2 HE3 MET 2 -9.256 11.020 11.081 No H/Q in entry = 9 In of MODEL 25 1 H ASP 3 H ASP 3 -11.411 11.959 3.184 2 HA ASP 3 HA ASP 3 -11.177 9.051 3.572 3 HB2 ASP 3 HB2 ASP 3 -13.054 10.433 1.642 4 HB3 ASP 3 HB3 ASP 3 -12.847 8.693 1.813 No H/Q in entry = 4 In of MODEL 25 1 H CYS 4 H CYS 4 -10.359 7.879 1.731 2 HA CYS 4 HA CYS 4 -8.847 7.519 0.070 3 HB2 CYS 4 HB2 CYS 4 -9.814 10.234 -0.846 4 HB3 CYS 4 HB3 CYS 4 -8.808 9.153 -1.805 No H/Q in entry = 4 In of MODEL 25 1 H THR 5 H THR 5 -6.821 7.446 0.785 2 HA THR 5 HA THR 5 -5.474 9.954 1.502 3 HB THR 5 HB THR 5 -3.967 7.549 2.098 4 HG1 THR 5 HG1 THR 5 -5.361 6.473 3.290 5 HG21 THR 5 HG21 THR 5 -4.945 9.929 3.579 6 HG23 THR 5 HG22 THR 5 -3.305 9.313 3.379 7 HG22 THR 5 HG23 THR 5 -4.418 8.512 4.488 No H/Q in entry = 7 In of MODEL 25 1 H THR 6 H THR 6 -4.909 10.662 -0.554 2 HA THR 6 HA THR 6 -3.916 9.297 -2.687 3 HB THR 6 HB THR 6 -2.393 11.493 -2.898 4 HG1 THR 6 HG1 THR 6 -2.962 13.049 -1.574 5 HG21 THR 6 HG21 THR 6 -4.951 10.769 -3.772 6 HG23 THR 6 HG22 THR 6 -3.905 12.039 -4.409 7 HG22 THR 6 HG23 THR 6 -5.085 12.416 -3.154 No H/Q in entry = 7 In of MODEL 25 1 H GLY 7 H GLY 7 -2.584 7.581 -2.301 2 HA3 GLY 7 HA2 GLY 7 0.194 8.245 -1.718 3 HA2 GLY 7 HA3 GLY 7 -0.577 7.103 -0.627 No H/Q in entry = 3 In of MODEL 25 1 HA PRO 8 HA PRO 8 1.235 4.724 -4.189 2 HB2 PRO 8 HB2 PRO 8 2.663 2.963 -2.734 3 HB3 PRO 8 HB3 PRO 8 3.285 4.566 -3.145 4 HG2 PRO 8 HG2 PRO 8 2.043 3.614 -0.593 5 HG3 PRO 8 HG3 PRO 8 3.472 4.638 -0.828 6 HD2 PRO 8 HD2 PRO 8 1.011 5.627 -0.199 7 HD3 PRO 8 HD3 PRO 8 2.214 6.535 -1.134 No H/Q in entry = 7 In of MODEL 25 1 H CYS 9 H CYS 9 -0.350 3.779 -1.207 2 HA CYS 9 HA CYS 9 -1.209 1.248 -2.401 3 HB2 CYS 9 HB2 CYS 9 -0.764 2.204 0.317 4 HB3 CYS 9 HB3 CYS 9 -2.306 1.375 0.145 No H/Q in entry = 4 In of MODEL 25 1 H CYS 10 H CYS 10 -2.243 3.779 -3.363 2 HA CYS 10 HA CYS 10 -5.045 3.138 -3.258 3 HB2 CYS 10 HB2 CYS 10 -3.950 5.534 -1.843 4 HB3 CYS 10 HB3 CYS 10 -5.503 5.669 -2.659 No H/Q in entry = 4 In of MODEL 25 1 H ARG 11 H ARG 11 -5.454 3.140 -5.368 2 HA ARG 11 HA ARG 11 -4.023 4.452 -7.341 3 HB2 ARG 11 HB2 ARG 11 -6.321 4.209 -8.641 4 HB3 ARG 11 HB3 ARG 11 -5.321 2.815 -8.264 5 HG2 ARG 11 HG2 ARG 11 -6.815 1.966 -6.804 6 HG3 ARG 11 HG3 ARG 11 -7.325 3.556 -6.231 7 HD2 ARG 11 HD2 ARG 11 -9.204 3.062 -7.379 8 HD3 ARG 11 HD3 ARG 11 -8.262 3.647 -8.750 9 HE ARG 11 HE ARG 11 -7.665 1.005 -8.656 10 HH11 ARG 11 HH11 ARG 11 -10.663 2.788 -8.749 11 HH12 ARG 11 HH12 ARG 11 -11.522 1.543 -9.591 12 HH21 ARG 11 HH21 ARG 11 -8.793 -0.634 -9.763 13 HH22 ARG 11 HH22 ARG 11 -10.461 -0.400 -10.166 No H/Q in entry = 13 In of MODEL 25 1 H GLN 12 H GLN 12 -7.422 5.360 -7.085 2 HA GLN 12 HA GLN 12 -6.580 8.181 -7.008 3 HB2 GLN 12 HB2 GLN 12 -7.701 7.043 -9.163 4 HB3 GLN 12 HB3 GLN 12 -9.164 7.477 -8.289 5 HG2 GLN 12 HG2 GLN 12 -7.076 9.558 -8.573 6 HG3 GLN 12 HG3 GLN 12 -7.990 9.112 -10.013 7 HE21 GLN 12 HE21 GLN 12 -8.519 11.487 -9.651 8 HE22 GLN 12 HE22 GLN 12 -9.940 11.818 -8.726 No H/Q in entry = 8 In of MODEL 25 1 H CYS 13 H CYS 13 -8.572 5.727 -5.661 2 HA CYS 13 HA CYS 13 -9.262 7.166 -3.394 3 HB2 CYS 13 HB2 CYS 13 -10.883 7.865 -5.635 4 HB3 CYS 13 HB3 CYS 13 -11.887 6.972 -4.500 No H/Q in entry = 4 In of MODEL 25 1 H LYS 14 H LYS 14 -8.430 4.529 -4.137 2 HA LYS 14 HA LYS 14 -10.448 3.024 -2.685 3 HB2 LYS 14 HB2 LYS 14 -10.752 2.869 -5.286 4 HB3 LYS 14 HB3 LYS 14 -9.381 1.772 -5.186 5 HG2 LYS 14 HG2 LYS 14 -11.463 0.541 -5.157 6 HG3 LYS 14 HG3 LYS 14 -10.623 0.367 -3.614 7 HD2 LYS 14 HD2 LYS 14 -12.104 1.854 -2.530 8 HD3 LYS 14 HD3 LYS 14 -12.768 2.428 -4.061 9 HE2 LYS 14 HE2 LYS 14 -13.173 -0.243 -2.741 10 HE3 LYS 14 HE3 LYS 14 -14.388 0.973 -3.133 11 HZ1 LYS 14 HZ1 LYS 14 -13.591 0.547 -5.543 12 HZ3 LYS 14 HZ2 LYS 14 -14.657 -0.546 -4.816 13 HZ2 LYS 14 HZ3 LYS 14 -13.010 -0.914 -4.919 No H/Q in entry = 13 In of MODEL 25 1 H LEU 15 H LEU 15 -9.433 1.969 -1.129 2 HA LEU 15 HA LEU 15 -6.729 1.828 -0.714 3 HB2 LEU 15 HB2 LEU 15 -8.959 0.034 0.201 4 HB3 LEU 15 HB3 LEU 15 -7.302 -0.244 0.703 5 HG LEU 15 HG LEU 15 -8.752 2.356 1.175 6 HD12 LEU 15 HD11 LEU 15 -8.587 1.262 3.616 7 HD11 LEU 15 HD12 LEU 15 -8.818 -0.197 2.653 8 HD13 LEU 15 HD13 LEU 15 -10.004 1.106 2.578 9 HD22 LEU 15 HD21 LEU 15 -6.588 2.933 1.495 10 HD21 LEU 15 HD22 LEU 15 -6.075 1.273 1.796 11 HD23 LEU 15 HD23 LEU 15 -6.869 2.196 3.072 No H/Q in entry = 11 In of MODEL 25 1 H LYS 16 H LYS 16 -5.169 0.948 -1.887 2 HA LYS 16 HA LYS 16 -5.415 -0.707 -4.043 3 HB2 LYS 16 HB2 LYS 16 -3.223 0.042 -2.234 4 HB3 LYS 16 HB3 LYS 16 -2.973 -1.484 -3.071 5 HG2 LYS 16 HG2 LYS 16 -3.758 0.006 -5.142 6 HG3 LYS 16 HG3 LYS 16 -3.060 1.272 -4.129 7 HD2 LYS 16 HD2 LYS 16 -0.947 0.478 -4.359 8 HD3 LYS 16 HD3 LYS 16 -1.473 -1.205 -4.430 9 HE2 LYS 16 HE2 LYS 16 -1.741 -1.169 -6.681 10 HE3 LYS 16 HE3 LYS 16 -2.251 0.518 -6.701 11 HZ1 LYS 16 HZ1 LYS 16 0.545 -0.394 -6.292 12 HZ3 LYS 16 HZ2 LYS 16 0.021 1.207 -6.440 13 HZ2 LYS 16 HZ3 LYS 16 -0.082 0.159 -7.763 No H/Q in entry = 13 In of MODEL 25 1 HA PRO 17 HA PRO 17 -6.668 -4.749 -2.789 2 HB2 PRO 17 HB2 PRO 17 -4.434 -5.684 -4.535 3 HB3 PRO 17 HB3 PRO 17 -6.130 -6.182 -4.514 4 HG2 PRO 17 HG2 PRO 17 -5.225 -4.551 -6.410 5 HG3 PRO 17 HG3 PRO 17 -6.831 -4.314 -5.698 6 HD2 PRO 17 HD2 PRO 17 -4.312 -2.784 -5.250 7 HD3 PRO 17 HD3 PRO 17 -5.994 -2.216 -5.260 No H/Q in entry = 7 In of MODEL 25 1 H ALA 18 H ALA 18 -6.204 -5.777 -0.956 2 HA ALA 18 HA ALA 18 -3.891 -5.440 0.535 3 HB1 ALA 18 HB1 ALA 18 -6.276 -6.481 1.084 4 HB3 ALA 18 HB2 ALA 18 -4.857 -6.797 2.082 5 HB2 ALA 18 HB3 ALA 18 -5.374 -7.983 0.884 No H/Q in entry = 5 In of MODEL 25 1 H GLY 19 H GLY 19 -1.943 -5.869 -0.357 2 HA3 GLY 19 HA2 GLY 19 -0.516 -8.032 -0.283 3 HA2 GLY 19 HA3 GLY 19 -1.532 -8.478 -1.646 No H/Q in entry = 3 In of MODEL 25 1 H THR 20 H THR 20 -1.446 -5.402 -2.234 2 HA THR 20 HA THR 20 0.572 -5.575 -4.225 3 HB THR 20 HB THR 20 -0.824 -3.090 -3.216 4 HG1 THR 20 HG1 THR 20 -1.634 -4.832 -5.298 5 HG23 THR 20 HG21 THR 20 0.823 -2.348 -4.675 6 HG22 THR 20 HG22 THR 20 -0.612 -2.488 -5.690 7 HG21 THR 20 HG23 THR 20 0.634 -3.736 -5.746 No H/Q in entry = 7 In of MODEL 25 1 H THR 21 H THR 21 2.672 -5.530 -3.789 2 HA THR 21 HA THR 21 3.740 -4.422 -1.394 3 HB THR 21 HB THR 21 5.788 -4.781 -3.357 4 HG1 THR 21 HG1 THR 21 4.446 -6.043 -4.564 5 HG22 THR 21 HG21 THR 21 6.422 -6.693 -1.949 6 HG21 THR 21 HG22 THR 21 4.927 -6.484 -1.035 7 HG23 THR 21 HG23 THR 21 6.152 -5.215 -1.025 No H/Q in entry = 7 In of MODEL 25 1 H CYS 22 H CYS 22 4.907 -2.568 -1.059 2 HA CYS 22 HA CYS 22 4.326 -0.378 -2.817 3 HB2 CYS 22 HB2 CYS 22 4.770 -0.588 -0.127 4 HB3 CYS 22 HB3 CYS 22 6.301 0.079 -0.684 No H/Q in entry = 4 In of MODEL 25 1 H TRP 23 H TRP 23 7.379 -1.761 -1.592 2 HA TRP 23 HA TRP 23 8.739 -0.621 -3.934 3 HB2 TRP 23 HB2 TRP 23 9.620 0.106 -1.758 4 HB3 TRP 23 HB3 TRP 23 9.907 -1.573 -1.312 5 HD1 TRP 23 HD1 TRP 23 10.789 -0.423 -4.836 6 HE1 TRP 23 HE1 TRP 23 13.349 -0.447 -5.103 7 HE3 TRP 23 HE3 TRP 23 12.103 -1.320 0.023 8 HZ2 TRP 23 HZ2 TRP 23 15.624 -0.799 -3.469 9 HZ3 TRP 23 HZ3 TRP 23 14.492 -1.486 0.587 10 HH2 TRP 23 HH2 TRP 23 16.215 -1.231 -1.124 No H/Q in entry = 10 In of MODEL 25 1 H ARG 24 H ARG 24 9.390 -3.399 -1.827 2 HA ARG 24 HA ARG 24 9.953 -5.557 -2.273 3 HB2 ARG 24 HB2 ARG 24 7.659 -5.480 -3.311 4 HB3 ARG 24 HB3 ARG 24 8.440 -5.185 -4.859 5 HG2 ARG 24 HG2 ARG 24 9.134 -7.578 -3.197 6 HG3 ARG 24 HG3 ARG 24 7.746 -7.579 -4.287 7 HD2 ARG 24 HD2 ARG 24 9.436 -6.749 -6.058 8 HD3 ARG 24 HD3 ARG 24 10.661 -7.343 -4.938 9 HE ARG 24 HE ARG 24 10.092 -9.491 -5.500 10 HH11 ARG 24 HH11 ARG 24 7.616 -7.319 -6.654 11 HH12 ARG 24 HH12 ARG 24 6.795 -8.540 -7.567 12 HH21 ARG 24 HH21 ARG 24 9.015 -11.098 -6.701 13 HH22 ARG 24 HH22 ARG 24 7.589 -10.685 -7.594 No H/Q in entry = 13 In of MODEL 25 1 H THR 25 H THR 25 12.139 -5.461 -2.510 2 HA THR 25 HA THR 25 13.257 -4.735 -5.110 3 HB THR 25 HB THR 25 15.034 -5.582 -2.892 4 HG1 THR 25 HG1 THR 25 13.376 -3.299 -2.778 5 HG22 THR 25 HG21 THR 25 16.000 -3.246 -3.585 6 HG21 THR 25 HG22 THR 25 15.049 -3.537 -5.042 7 HG23 THR 25 HG23 THR 25 16.298 -4.686 -4.559 No H/Q in entry = 7 In of MODEL 25 1 H SER 26 H SER 26 12.888 -7.478 -2.962 2 HA SER 26 HA SER 26 13.089 -9.381 -5.000 3 HB2 SER 26 HB2 SER 26 15.284 -10.445 -4.201 4 HB3 SER 26 HB3 SER 26 15.414 -8.997 -5.199 5 HG SER 26 HG SER 26 16.378 -8.055 -3.601 No H/Q in entry = 5 In of MODEL 25 1 H VAL 27 H VAL 27 13.636 -8.705 -1.589 2 HA VAL 27 HA VAL 27 12.085 -11.117 -0.937 3 HB VAL 27 HB VAL 27 14.458 -11.533 -0.439 4 HG12 VAL 27 HG11 VAL 27 14.242 -9.281 1.552 5 HG11 VAL 27 HG12 VAL 27 15.048 -9.152 -0.011 6 HG13 VAL 27 HG13 VAL 27 15.659 -10.272 1.207 7 HG21 VAL 27 HG21 VAL 27 12.326 -11.533 1.580 8 HG23 VAL 27 HG22 VAL 27 13.960 -11.686 2.226 9 HG22 VAL 27 HG23 VAL 27 13.373 -12.842 1.031 No H/Q in entry = 9 In of MODEL 25 1 H SER 28 H SER 28 13.205 -7.956 0.180 2 HA SER 28 HA SER 28 11.454 -7.763 2.388 3 HB2 SER 28 HB2 SER 28 13.499 -6.366 2.075 4 HB3 SER 28 HB3 SER 28 12.662 -5.493 0.792 5 HG SER 28 HG SER 28 11.491 -4.471 2.235 No H/Q in entry = 5 In of MODEL 25 1 H SER 29 H SER 29 9.320 -8.010 2.087 2 HA SER 29 HA SER 29 8.006 -6.188 0.190 3 HB2 SER 29 HB2 SER 29 7.346 -9.107 0.645 4 HB3 SER 29 HB3 SER 29 6.329 -7.989 -0.263 5 HG SER 29 HG SER 29 8.069 -9.390 -1.356 No H/Q in entry = 5 In of MODEL 25 1 H HIS 30 H HIS 30 6.787 -4.822 1.300 2 HA HIS 30 HA HIS 30 5.939 -5.380 3.983 3 HB2 HIS 30 HB2 HIS 30 5.066 -3.060 2.262 4 HB3 HIS 30 HB3 HIS 30 5.107 -3.142 4.020 5 HD1 HIS 30 HD1 HIS 30 6.529 -0.821 2.839 6 HD2 HIS 30 HD2 HIS 30 8.388 -4.498 3.372 7 HE1 HIS 30 HE1 HIS 30 8.994 -0.326 2.897 8 HE2 HIS 30 HE2 HIS 30 10.102 -2.576 3.133 No H/Q in entry = 8 In of MODEL 25 1 H TYR 31 H TYR 31 4.411 -5.226 0.821 2 HA TYR 31 HA TYR 31 2.393 -5.938 0.056 3 HB2 TYR 31 HB2 TYR 31 2.395 -7.481 2.658 4 HB3 TYR 31 HB3 TYR 31 1.223 -7.713 1.364 5 HD1 TYR 31 HD1 TYR 31 3.826 -9.284 2.764 6 HD2 TYR 31 HD2 TYR 31 2.723 -7.770 -1.056 7 HE1 TYR 31 HE1 TYR 31 5.339 -10.900 1.693 8 HE2 TYR 31 HE2 TYR 31 4.232 -9.383 -2.137 9 HH TYR 31 HH TYR 31 5.300 -11.504 -1.672 No H/Q in entry = 9 In of MODEL 25 1 H CYS 32 H CYS 32 0.552 -4.833 -0.084 2 HA CYS 32 HA CYS 32 -0.182 -2.973 1.953 3 HB2 CYS 32 HB2 CYS 32 -0.495 -2.912 -0.680 4 HB3 CYS 32 HB3 CYS 32 -2.045 -3.644 -0.280 No H/Q in entry = 4 In of MODEL 25 1 H THR 33 H THR 33 -1.888 -3.002 3.356 2 HA THR 33 HA THR 33 -3.111 -5.615 3.809 3 HB THR 33 HB THR 33 -3.610 -4.870 6.010 4 HG1 THR 33 HG1 THR 33 -4.079 -2.877 6.388 5 HG23 THR 33 HG21 THR 33 -1.535 -4.886 6.778 6 HG22 THR 33 HG22 THR 33 -1.171 -3.330 6.031 7 HG21 THR 33 HG23 THR 33 -1.000 -4.817 5.098 No H/Q in entry = 7 In of MODEL 25 1 H GLY 34 H GLY 34 -3.889 -3.396 1.764 2 HA3 GLY 34 HA2 GLY 34 -5.819 -2.478 0.909 3 HA2 GLY 34 HA3 GLY 34 -6.545 -3.981 1.455 No H/Q in entry = 3 In of MODEL 25 1 H ARG 35 H ARG 35 -5.159 -1.617 3.645 2 HA ARG 35 HA ARG 35 -7.807 -0.599 4.330 3 HB2 ARG 35 HB2 ARG 35 -6.963 -2.716 5.725 4 HB3 ARG 35 HB3 ARG 35 -6.131 -1.459 6.629 5 HG2 ARG 35 HG2 ARG 35 -8.234 -0.345 7.076 6 HG3 ARG 35 HG3 ARG 35 -9.094 -1.538 6.099 7 HD2 ARG 35 HD2 ARG 35 -7.600 -2.028 8.671 8 HD3 ARG 35 HD3 ARG 35 -9.345 -2.094 8.429 9 HE ARG 35 HE ARG 35 -7.433 -4.142 7.815 10 HH11 ARG 35 HH11 ARG 35 -10.566 -2.840 6.997 11 HH12 ARG 35 HH12 ARG 35 -11.162 -4.338 6.364 12 HH21 ARG 35 HH21 ARG 35 -8.215 -6.112 6.982 13 HH22 ARG 35 HH22 ARG 35 -9.828 -6.196 6.355 No H/Q in entry = 13 In of MODEL 25 1 H SER 36 H SER 36 -5.092 0.345 3.265 2 HA SER 36 HA SER 36 -5.139 2.916 4.367 3 HB2 SER 36 HB2 SER 36 -3.306 3.005 5.832 4 HB3 SER 36 HB3 SER 36 -4.125 1.514 6.295 5 HG SER 36 HG SER 36 -2.603 0.359 5.093 No H/Q in entry = 5 In of MODEL 25 1 H CYS 37 H CYS 37 -4.066 4.302 3.049 2 HA CYS 37 HA CYS 37 -2.825 3.206 0.699 3 HB2 CYS 37 HB2 CYS 37 -2.876 6.127 1.394 4 HB3 CYS 37 HB3 CYS 37 -2.905 5.373 -0.195 No H/Q in entry = 4 In of MODEL 25 1 H GLU 38 H GLU 38 -1.686 3.974 3.753 2 HA GLU 38 HA GLU 38 0.969 4.761 2.818 3 HB2 GLU 38 HB2 GLU 38 -0.251 5.884 4.778 4 HB3 GLU 38 HB3 GLU 38 0.127 4.429 5.689 5 HG2 GLU 38 HG2 GLU 38 1.865 5.813 6.259 6 HG3 GLU 38 HG3 GLU 38 2.561 4.890 4.927 No H/Q in entry = 6 In of MODEL 25 1 H CYS 39 H CYS 39 1.794 2.875 1.960 2 HA CYS 39 HA CYS 39 1.617 0.319 3.052 3 HB2 CYS 39 HB2 CYS 39 3.710 -0.141 1.716 4 HB3 CYS 39 HB3 CYS 39 2.376 0.557 0.805 No H/Q in entry = 4 In of MODEL 25 1 HA PRO 40 HA PRO 40 3.947 1.093 6.857 2 HB2 PRO 40 HB2 PRO 40 3.740 -1.880 6.902 3 HB3 PRO 40 HB3 PRO 40 3.393 -0.708 8.179 4 HG2 PRO 40 HG2 PRO 40 1.412 -1.894 6.857 5 HG3 PRO 40 HG3 PRO 40 1.306 -0.183 7.312 6 HD2 PRO 40 HD2 PRO 40 1.865 -1.408 4.648 7 HD3 PRO 40 HD3 PRO 40 0.952 0.061 5.047 No H/Q in entry = 7 In of MODEL 25 1 H SER 41 H SER 41 5.932 -0.063 7.827 2 HA SER 41 HA SER 41 7.781 -0.713 5.628 3 HB2 SER 41 HB2 SER 41 8.866 0.183 8.243 4 HB3 SER 41 HB3 SER 41 9.416 0.548 6.608 5 HG SER 41 HG SER 41 7.484 1.895 6.456 No H/Q in entry = 5 In of MODEL 25 1 H TYR 42 H TYR 42 6.148 -2.681 6.855 2 HA TYR 42 HA TYR 42 8.140 -4.231 8.376 3 HB2 TYR 42 HB2 TYR 42 5.165 -4.728 8.380 4 HB3 TYR 42 HB3 TYR 42 6.370 -5.363 9.495 5 HD1 TYR 42 HD1 TYR 42 7.692 -3.516 10.851 6 HD2 TYR 42 HD2 TYR 42 3.881 -2.928 9.052 7 HE1 TYR 42 HE1 TYR 42 7.263 -1.644 12.386 8 HE2 TYR 42 HE2 TYR 42 3.442 -1.053 10.581 9 HH TYR 42 HH TYR 42 4.640 0.520 11.958 No H/Q in entry = 9 In of MODEL 25 1 HA PRO 43 HA PRO 43 8.023 -6.268 4.229 2 HB2 PRO 43 HB2 PRO 43 10.370 -7.534 5.563 3 HB3 PRO 43 HB3 PRO 43 10.212 -6.909 3.917 4 HG2 PRO 43 HG2 PRO 43 11.552 -5.539 5.764 5 HG3 PRO 43 HG3 PRO 43 10.522 -4.708 4.582 6 HD2 PRO 43 HD2 PRO 43 10.021 -5.275 7.469 7 HD3 PRO 43 HD3 PRO 43 9.554 -3.865 6.496 No H/Q in entry = 7 In of MODEL 25 1 H GLY 44 H GLY 44 8.480 -8.770 3.845 2 HA3 GLY 44 HA2 GLY 44 7.358 -10.346 6.053 3 HA2 GLY 44 HA3 GLY 44 6.521 -10.351 4.508 No H/Q in entry = 3 In of MODEL 26 1 H1 ALA 1 H1 ALA 1 -9.440 17.441 3.724 2 H2 ALA 1 H3 ALA 1 -9.301 19.148 3.652 3 H3 ALA 1 H2 ALA 1 -9.638 18.255 2.226 4 HA ALA 1 HA ALA 1 -7.390 18.939 2.238 5 HB1 ALA 1 HB1 ALA 1 -6.932 19.253 4.529 6 HB3 ALA 1 HB2 ALA 1 -5.886 17.933 4.009 7 HB2 ALA 1 HB3 ALA 1 -7.354 17.587 4.922 No H/Q in entry = 7 In of MODEL 26 1 H MET 2 H MET 2 -7.651 17.655 0.392 2 HA MET 2 HA MET 2 -7.196 15.903 -0.981 3 HB2 MET 2 HB2 MET 2 -5.463 15.404 1.365 4 HB3 MET 2 HB3 MET 2 -5.751 14.022 0.317 5 HG2 MET 2 HG2 MET 2 -4.761 15.062 -1.524 6 HG3 MET 2 HG3 MET 2 -4.853 16.659 -0.782 7 HE2 MET 2 HE1 MET 2 -2.042 16.807 1.712 8 HE1 MET 2 HE2 MET 2 -3.740 17.195 1.432 9 HE3 MET 2 HE3 MET 2 -2.513 17.723 0.280 No H/Q in entry = 9 In of MODEL 26 1 H ASP 3 H ASP 3 -7.264 14.036 2.034 2 HA ASP 3 HA ASP 3 -8.604 12.344 2.749 3 HB2 ASP 3 HB2 ASP 3 -10.289 14.385 2.214 4 HB3 ASP 3 HB3 ASP 3 -10.920 13.176 1.099 No H/Q in entry = 4 In of MODEL 26 1 H CYS 4 H CYS 4 -10.430 10.718 1.721 2 HA CYS 4 HA CYS 4 -10.828 8.996 0.287 3 HB2 CYS 4 HB2 CYS 4 -9.932 11.150 -1.452 4 HB3 CYS 4 HB3 CYS 4 -9.530 9.565 -2.099 No H/Q in entry = 4 In of MODEL 26 1 H THR 5 H THR 5 -8.012 9.637 1.631 2 HA THR 5 HA THR 5 -6.058 8.523 1.952 3 HB THR 5 HB THR 5 -6.977 6.078 0.560 4 HG1 THR 5 HG1 THR 5 -8.922 6.353 1.342 5 HG22 THR 5 HG21 THR 5 -6.366 6.198 3.456 6 HG21 THR 5 HG22 THR 5 -5.045 6.438 2.313 7 HG23 THR 5 HG23 THR 5 -5.993 4.951 2.266 No H/Q in entry = 7 In of MODEL 26 1 H THR 6 H THR 6 -4.468 9.363 0.752 2 HA THR 6 HA THR 6 -4.287 8.568 -2.078 3 HB THR 6 HB THR 6 -2.626 10.591 -2.094 4 HG1 THR 6 HG1 THR 6 -2.917 12.050 -0.518 5 HG22 THR 6 HG21 THR 6 -4.852 12.130 -1.993 6 HG21 THR 6 HG22 THR 6 -5.542 10.536 -2.299 7 HG23 THR 6 HG23 THR 6 -4.332 11.199 -3.398 No H/Q in entry = 7 In of MODEL 26 1 H GLY 7 H GLY 7 -2.693 7.242 -2.650 2 HA3 GLY 7 HA2 GLY 7 -0.045 7.345 -1.924 3 HA2 GLY 7 HA3 GLY 7 -0.798 6.314 -0.717 No H/Q in entry = 3 In of MODEL 26 1 HA PRO 8 HA PRO 8 0.337 3.625 -4.306 2 HB2 PRO 8 HB2 PRO 8 1.724 1.772 -2.949 3 HB3 PRO 8 HB3 PRO 8 2.454 3.308 -3.434 4 HG2 PRO 8 HG2 PRO 8 1.360 2.486 -0.772 5 HG3 PRO 8 HG3 PRO 8 2.845 3.382 -1.143 6 HD2 PRO 8 HD2 PRO 8 0.509 4.565 -0.329 7 HD3 PRO 8 HD3 PRO 8 1.738 5.379 -1.317 No H/Q in entry = 7 In of MODEL 26 1 H CYS 9 H CYS 9 -0.657 2.584 -1.048 2 HA CYS 9 HA CYS 9 -2.021 0.263 -2.116 3 HB2 CYS 9 HB2 CYS 9 -1.391 1.304 0.604 4 HB3 CYS 9 HB3 CYS 9 -2.755 0.205 0.439 No H/Q in entry = 4 In of MODEL 26 1 H CYS 10 H CYS 10 -3.203 2.236 -3.359 2 HA CYS 10 HA CYS 10 -5.901 2.028 -2.723 3 HB2 CYS 10 HB2 CYS 10 -6.400 4.350 -1.990 4 HB3 CYS 10 HB3 CYS 10 -5.476 3.437 -0.804 No H/Q in entry = 4 In of MODEL 26 1 H ARG 11 H ARG 11 -7.005 2.420 -4.527 2 HA ARG 11 HA ARG 11 -5.790 3.142 -6.913 3 HB2 ARG 11 HB2 ARG 11 -8.127 2.033 -6.358 4 HB3 ARG 11 HB3 ARG 11 -8.700 3.683 -6.556 5 HG2 ARG 11 HG2 ARG 11 -8.961 2.639 -8.648 6 HG3 ARG 11 HG3 ARG 11 -7.549 3.686 -8.800 7 HD2 ARG 11 HD2 ARG 11 -7.004 0.931 -7.912 8 HD3 ARG 11 HD3 ARG 11 -7.609 1.091 -9.560 9 HE ARG 11 HE ARG 11 -5.510 2.933 -9.073 10 HH11 ARG 11 HH11 ARG 11 -6.119 -0.448 -9.683 11 HH12 ARG 11 HH12 ARG 11 -4.566 -0.728 -10.396 12 HH21 ARG 11 HH21 ARG 11 -3.467 2.568 -10.011 13 HH22 ARG 11 HH22 ARG 11 -3.060 0.984 -10.583 No H/Q in entry = 13 In of MODEL 26 1 H GLN 12 H GLN 12 -7.629 5.110 -4.651 2 HA GLN 12 HA GLN 12 -6.317 7.469 -4.924 3 HB2 GLN 12 HB2 GLN 12 -7.997 6.951 -7.267 4 HB3 GLN 12 HB3 GLN 12 -8.353 8.489 -6.492 5 HG2 GLN 12 HG2 GLN 12 -6.374 9.401 -7.074 6 HG3 GLN 12 HG3 GLN 12 -5.502 7.875 -6.934 7 HE21 GLN 12 HE21 GLN 12 -5.049 9.594 -9.026 8 HE22 GLN 12 HE22 GLN 12 -5.628 8.885 -10.491 No H/Q in entry = 8 In of MODEL 26 1 H CYS 13 H CYS 13 -9.381 5.851 -4.623 2 HA CYS 13 HA CYS 13 -10.080 7.680 -2.443 3 HB2 CYS 13 HB2 CYS 13 -11.645 7.164 -4.907 4 HB3 CYS 13 HB3 CYS 13 -12.548 7.220 -3.397 No H/Q in entry = 4 In of MODEL 26 1 H LYS 14 H LYS 14 -9.262 4.672 -3.057 2 HA LYS 14 HA LYS 14 -10.738 3.628 -0.825 3 HB2 LYS 14 HB2 LYS 14 -11.352 2.783 -3.622 4 HB3 LYS 14 HB3 LYS 14 -11.366 1.562 -2.357 5 HG2 LYS 14 HG2 LYS 14 -12.895 3.298 -1.126 6 HG3 LYS 14 HG3 LYS 14 -13.170 3.893 -2.765 7 HD2 LYS 14 HD2 LYS 14 -14.825 2.344 -2.714 8 HD3 LYS 14 HD3 LYS 14 -13.508 1.272 -3.194 9 HE2 LYS 14 HE2 LYS 14 -14.360 1.751 -0.342 10 HE3 LYS 14 HE3 LYS 14 -14.914 0.399 -1.329 11 HZ1 LYS 14 HZ1 LYS 14 -12.428 -0.069 -1.630 12 HZ3 LYS 14 HZ2 LYS 14 -13.140 -0.472 -0.150 13 HZ2 LYS 14 HZ3 LYS 14 -12.208 0.933 -0.285 No H/Q in entry = 13 In of MODEL 26 1 H LEU 15 H LEU 15 -9.547 2.150 0.242 2 HA LEU 15 HA LEU 15 -6.880 1.747 -0.249 3 HB2 LEU 15 HB2 LEU 15 -6.889 0.145 1.448 4 HB3 LEU 15 HB3 LEU 15 -8.243 1.186 1.839 5 HG LEU 15 HG LEU 15 -9.618 -0.623 0.505 6 HD12 LEU 15 HD11 LEU 15 -8.299 -2.832 1.444 7 HD11 LEU 15 HD12 LEU 15 -6.984 -1.836 0.819 8 HD13 LEU 15 HD13 LEU 15 -8.326 -2.288 -0.233 9 HD21 LEU 15 HD21 LEU 15 -9.358 0.023 3.103 10 HD23 LEU 15 HD22 LEU 15 -8.793 -1.647 3.144 11 HD22 LEU 15 HD23 LEU 15 -10.400 -1.275 2.520 No H/Q in entry = 11 In of MODEL 26 1 H LYS 16 H LYS 16 -5.686 0.497 -1.558 2 HA LYS 16 HA LYS 16 -6.894 -0.861 -3.713 3 HB2 LYS 16 HB2 LYS 16 -4.145 -0.373 -2.759 4 HB3 LYS 16 HB3 LYS 16 -4.347 -1.827 -3.726 5 HG2 LYS 16 HG2 LYS 16 -5.667 -0.125 -5.287 6 HG3 LYS 16 HG3 LYS 16 -4.575 1.017 -4.501 7 HD2 LYS 16 HD2 LYS 16 -2.680 -0.491 -5.134 8 HD3 LYS 16 HD3 LYS 16 -3.829 -1.442 -6.077 9 HE2 LYS 16 HE2 LYS 16 -2.648 0.133 -7.503 10 HE3 LYS 16 HE3 LYS 16 -4.362 0.538 -7.416 11 HZ1 LYS 16 HZ1 LYS 16 -2.494 1.829 -5.553 12 HZ3 LYS 16 HZ2 LYS 16 -3.951 2.410 -6.187 13 HZ2 LYS 16 HZ3 LYS 16 -2.563 2.377 -7.153 No H/Q in entry = 13 In of MODEL 26 1 HA PRO 17 HA PRO 17 -7.561 -4.968 -2.267 2 HB2 PRO 17 HB2 PRO 17 -6.522 -6.509 -4.277 3 HB3 PRO 17 HB3 PRO 17 -8.074 -5.672 -4.384 4 HG2 PRO 17 HG2 PRO 17 -5.404 -4.860 -5.464 5 HG3 PRO 17 HG3 PRO 17 -7.001 -4.754 -6.228 6 HD2 PRO 17 HD2 PRO 17 -5.811 -2.610 -5.118 7 HD3 PRO 17 HD3 PRO 17 -7.571 -2.838 -5.063 No H/Q in entry = 7 In of MODEL 26 1 H ALA 18 H ALA 18 -6.581 -6.342 -0.895 2 HA ALA 18 HA ALA 18 -3.999 -6.024 0.001 3 HB3 ALA 18 HB1 ALA 18 -4.423 -7.741 1.425 4 HB2 ALA 18 HB2 ALA 18 -5.113 -8.765 0.165 5 HB1 ALA 18 HB3 ALA 18 -6.071 -7.460 0.864 No H/Q in entry = 5 In of MODEL 26 1 H GLY 19 H GLY 19 -2.113 -7.411 -0.146 2 HA3 GLY 19 HA2 GLY 19 -0.782 -9.040 -1.237 3 HA2 GLY 19 HA3 GLY 19 -1.941 -9.067 -2.557 No H/Q in entry = 3 In of MODEL 26 1 H THR 20 H THR 20 -1.802 -5.962 -2.324 2 HA THR 20 HA THR 20 -0.143 -5.520 -4.518 3 HB THR 20 HB THR 20 -0.319 -3.174 -2.822 4 HG1 THR 20 HG1 THR 20 -2.754 -4.518 -3.367 5 HG23 THR 20 HG21 THR 20 -0.211 -2.708 -5.076 6 HG22 THR 20 HG22 THR 20 -1.927 -2.504 -4.724 7 HG21 THR 20 HG23 THR 20 -1.355 -3.981 -5.501 No H/Q in entry = 7 In of MODEL 26 1 H THR 21 H THR 21 1.691 -3.792 -4.380 2 HA THR 21 HA THR 21 3.533 -4.552 -2.212 3 HB THR 21 HB THR 21 5.006 -3.890 -4.577 4 HG1 THR 21 HG1 THR 21 3.094 -4.616 -5.658 5 HG22 THR 21 HG21 THR 21 5.834 -6.215 -4.362 6 HG21 THR 21 HG22 THR 21 4.672 -6.461 -3.058 7 HG23 THR 21 HG23 THR 21 5.958 -5.267 -2.880 No H/Q in entry = 7 In of MODEL 26 1 H CYS 22 H CYS 22 4.559 -2.922 -1.216 2 HA CYS 22 HA CYS 22 4.000 -0.208 -2.147 3 HB2 CYS 22 HB2 CYS 22 3.625 -1.109 0.277 4 HB3 CYS 22 HB3 CYS 22 5.357 -0.847 0.451 No H/Q in entry = 4 In of MODEL 26 1 H TRP 23 H TRP 23 6.649 -2.412 -1.563 2 HA TRP 23 HA TRP 23 8.413 -0.878 -3.196 3 HB2 TRP 23 HB2 TRP 23 8.490 0.338 -0.972 4 HB3 TRP 23 HB3 TRP 23 9.222 -1.114 -0.296 5 HD1 TRP 23 HD1 TRP 23 10.082 0.504 -3.705 6 HE1 TRP 23 HE1 TRP 23 12.582 1.115 -3.687 7 HE3 TRP 23 HE3 TRP 23 11.191 -0.745 1.128 8 HZ2 TRP 23 HZ2 TRP 23 14.739 1.074 -1.867 9 HZ3 TRP 23 HZ3 TRP 23 13.496 -0.429 1.928 10 HH2 TRP 23 HH2 TRP 23 15.232 0.462 0.461 No H/Q in entry = 10 In of MODEL 26 1 H ARG 24 H ARG 24 8.378 -2.936 -4.243 2 HA ARG 24 HA ARG 24 9.850 -5.061 -2.842 3 HB2 ARG 24 HB2 ARG 24 8.989 -6.503 -4.747 4 HB3 ARG 24 HB3 ARG 24 7.782 -5.911 -3.614 5 HG2 ARG 24 HG2 ARG 24 6.809 -4.538 -5.147 6 HG3 ARG 24 HG3 ARG 24 8.308 -4.295 -6.046 7 HD2 ARG 24 HD2 ARG 24 6.889 -6.942 -5.992 8 HD3 ARG 24 HD3 ARG 24 6.479 -5.687 -7.160 9 HE ARG 24 HE ARG 24 9.281 -6.319 -7.080 10 HH11 ARG 24 HH11 ARG 24 6.194 -7.182 -8.458 11 HH12 ARG 24 HH12 ARG 24 6.887 -7.928 -9.859 12 HH21 ARG 24 HH21 ARG 24 10.195 -7.299 -8.921 13 HH22 ARG 24 HH22 ARG 24 9.158 -7.995 -10.122 No H/Q in entry = 13 In of MODEL 26 1 H THR 25 H THR 25 11.971 -4.785 -3.194 2 HA THR 25 HA THR 25 12.853 -4.378 -5.977 3 HB THR 25 HB THR 25 14.504 -3.631 -3.577 4 HG1 THR 25 HG1 THR 25 13.447 -1.827 -3.350 5 HG21 THR 25 HG21 THR 25 14.560 -2.957 -6.482 6 HG23 THR 25 HG22 THR 25 15.866 -3.506 -5.431 7 HG22 THR 25 HG23 THR 25 15.255 -1.857 -5.292 No H/Q in entry = 7 In of MODEL 26 1 H SER 26 H SER 26 12.287 -6.899 -4.605 2 HA SER 26 HA SER 26 13.169 -8.983 -4.378 3 HB2 SER 26 HB2 SER 26 15.465 -7.872 -6.010 4 HB3 SER 26 HB3 SER 26 15.050 -9.574 -5.805 5 HG SER 26 HG SER 26 13.725 -7.578 -7.274 No H/Q in entry = 5 In of MODEL 26 1 H VAL 27 H VAL 27 13.782 -6.949 -2.380 2 HA VAL 27 HA VAL 27 16.221 -8.166 -1.271 3 HB VAL 27 HB VAL 27 15.437 -5.283 -0.857 4 HG12 VAL 27 HG11 VAL 27 18.142 -6.456 -0.363 5 HG11 VAL 27 HG12 VAL 27 16.863 -6.646 0.837 6 HG13 VAL 27 HG13 VAL 27 17.388 -5.032 0.356 7 HG21 VAL 27 HG21 VAL 27 17.051 -6.578 -2.969 8 HG23 VAL 27 HG22 VAL 27 17.713 -5.106 -2.257 9 HG22 VAL 27 HG23 VAL 27 16.118 -5.082 -3.009 No H/Q in entry = 9 In of MODEL 26 1 H SER 28 H SER 28 13.227 -6.427 -0.553 2 HA SER 28 HA SER 28 13.179 -7.737 2.085 3 HB2 SER 28 HB2 SER 28 11.795 -5.882 2.874 4 HB3 SER 28 HB3 SER 28 13.306 -5.270 2.200 5 HG SER 28 HG SER 28 12.232 -4.314 0.653 No H/Q in entry = 5 In of MODEL 26 1 H SER 29 H SER 29 11.307 -6.893 -0.767 2 HA SER 29 HA SER 29 9.367 -7.709 -1.629 3 HB2 SER 29 HB2 SER 29 10.430 -9.989 -0.031 4 HB3 SER 29 HB3 SER 29 8.767 -10.101 -0.609 5 HG SER 29 HG SER 29 9.725 -9.510 -2.728 No H/Q in entry = 5 In of MODEL 26 1 H HIS 30 H HIS 30 8.265 -5.960 -0.526 2 HA HIS 30 HA HIS 30 6.857 -6.654 1.930 3 HB2 HIS 30 HB2 HIS 30 7.085 -4.096 0.346 4 HB3 HIS 30 HB3 HIS 30 6.009 -4.267 1.728 5 HD1 HIS 30 HD1 HIS 30 7.304 -2.529 3.113 6 HD2 HIS 30 HD2 HIS 30 9.599 -5.782 1.922 7 HE1 HIS 30 HE1 HIS 30 9.427 -2.381 4.453 8 HE2 HIS 30 HE2 HIS 30 10.835 -4.310 3.653 No H/Q in entry = 8 In of MODEL 26 1 H TYR 31 H TYR 31 4.512 -6.148 2.077 2 HA TYR 31 HA TYR 31 3.061 -6.457 -0.445 3 HB2 TYR 31 HB2 TYR 31 3.013 -8.368 1.868 4 HB3 TYR 31 HB3 TYR 31 1.579 -8.163 0.867 5 HD1 TYR 31 HD1 TYR 31 2.715 -7.869 -1.815 6 HD2 TYR 31 HD2 TYR 31 3.855 -10.471 1.352 7 HE1 TYR 31 HE1 TYR 31 3.632 -9.454 -3.455 8 HE2 TYR 31 HE2 TYR 31 4.775 -12.064 -0.280 9 HH TYR 31 HH TYR 31 5.723 -11.626 -2.946 No H/Q in entry = 9 In of MODEL 26 1 H CYS 32 H CYS 32 0.850 -5.828 -0.344 2 HA CYS 32 HA CYS 32 0.376 -3.745 1.598 3 HB2 CYS 32 HB2 CYS 32 -0.163 -3.587 -0.883 4 HB3 CYS 32 HB3 CYS 32 -1.513 -4.670 -0.565 No H/Q in entry = 4 In of MODEL 26 1 H THR 33 H THR 33 -0.951 -3.818 3.302 2 HA THR 33 HA THR 33 -1.932 -6.310 4.239 3 HB THR 33 HB THR 33 -1.194 -4.524 5.753 4 HG1 THR 33 HG1 THR 33 -3.022 -4.625 7.166 5 HG21 THR 33 HG21 THR 33 -2.987 -2.909 4.236 6 HG23 THR 33 HG22 THR 33 -1.832 -2.430 5.480 7 HG22 THR 33 HG23 THR 33 -3.472 -2.897 5.932 No H/Q in entry = 7 In of MODEL 26 1 H GLY 34 H GLY 34 -3.217 -4.082 2.037 2 HA3 GLY 34 HA2 GLY 34 -5.261 -3.918 1.008 3 HA2 GLY 34 HA3 GLY 34 -5.559 -5.552 1.583 No H/Q in entry = 3 In of MODEL 26 1 H ARG 35 H ARG 35 -4.923 -2.889 3.754 2 HA ARG 35 HA ARG 35 -7.750 -2.949 4.580 3 HB2 ARG 35 HB2 ARG 35 -5.920 -3.969 6.133 4 HB3 ARG 35 HB3 ARG 35 -5.535 -2.290 6.489 5 HG2 ARG 35 HG2 ARG 35 -8.377 -3.084 6.688 6 HG3 ARG 35 HG3 ARG 35 -7.274 -3.708 7.916 7 HD2 ARG 35 HD2 ARG 35 -6.610 -1.500 8.541 8 HD3 ARG 35 HD3 ARG 35 -7.475 -0.795 7.176 9 HE ARG 35 HE ARG 35 -9.399 -2.103 8.603 10 HH11 ARG 35 HH11 ARG 35 -7.041 0.360 9.343 11 HH12 ARG 35 HH12 ARG 35 -8.016 1.101 10.568 12 HH21 ARG 35 HH21 ARG 35 -10.682 -1.130 10.213 13 HH22 ARG 35 HH22 ARG 35 -10.083 0.255 11.062 No H/Q in entry = 13 In of MODEL 26 1 H SER 36 H SER 36 -4.840 -1.001 4.235 2 HA SER 36 HA SER 36 -6.445 1.349 3.737 3 HB2 SER 36 HB2 SER 36 -4.373 1.596 5.906 4 HB3 SER 36 HB3 SER 36 -5.693 2.696 5.508 5 HG SER 36 HG SER 36 -6.181 1.500 7.370 No H/Q in entry = 5 In of MODEL 26 1 H CYS 37 H CYS 37 -5.144 3.169 2.956 2 HA CYS 37 HA CYS 37 -3.069 2.260 1.222 3 HB2 CYS 37 HB2 CYS 37 -4.786 4.187 0.870 4 HB3 CYS 37 HB3 CYS 37 -3.614 5.164 1.747 No H/Q in entry = 4 In of MODEL 26 1 H GLU 38 H GLU 38 -3.151 3.705 4.367 2 HA GLU 38 HA GLU 38 -0.610 4.866 4.472 3 HB2 GLU 38 HB2 GLU 38 -2.532 3.802 6.480 4 HB3 GLU 38 HB3 GLU 38 -0.880 4.087 7.010 5 HG2 GLU 38 HG2 GLU 38 -2.605 6.155 5.670 6 HG3 GLU 38 HG3 GLU 38 -2.433 5.980 7.416 No H/Q in entry = 6 In of MODEL 26 1 H CYS 39 H CYS 39 0.857 3.533 3.380 2 HA CYS 39 HA CYS 39 1.309 0.829 3.819 3 HB2 CYS 39 HB2 CYS 39 2.875 3.078 2.700 4 HB3 CYS 39 HB3 CYS 39 3.801 1.668 3.204 No H/Q in entry = 4 In of MODEL 26 1 HA PRO 40 HA PRO 40 2.819 1.233 8.068 2 HB2 PRO 40 HB2 PRO 40 2.832 -1.425 8.606 3 HB3 PRO 40 HB3 PRO 40 1.360 -0.448 8.644 4 HG2 PRO 40 HG2 PRO 40 2.385 -2.247 6.480 5 HG3 PRO 40 HG3 PRO 40 0.734 -2.077 7.105 6 HD2 PRO 40 HD2 PRO 40 1.548 -0.902 4.806 7 HD3 PRO 40 HD3 PRO 40 0.328 -0.174 5.870 No H/Q in entry = 7 In of MODEL 26 1 H SER 41 H SER 41 4.610 -0.019 9.284 2 HA SER 41 HA SER 41 6.905 -0.221 7.469 3 HB2 SER 41 HB2 SER 41 7.207 1.421 9.209 4 HB3 SER 41 HB3 SER 41 6.742 0.259 10.452 5 HG SER 41 HG SER 41 8.824 -0.058 10.552 No H/Q in entry = 5 In of MODEL 26 1 H TYR 42 H TYR 42 5.182 -2.411 7.524 2 HA TYR 42 HA TYR 42 6.619 -4.407 9.132 3 HB2 TYR 42 HB2 TYR 42 3.896 -4.447 7.831 4 HB3 TYR 42 HB3 TYR 42 4.652 -5.889 8.502 5 HD1 TYR 42 HD1 TYR 42 5.720 -5.265 10.997 6 HD2 TYR 42 HD2 TYR 42 2.261 -3.573 9.188 7 HE1 TYR 42 HE1 TYR 42 4.843 -4.693 13.222 8 HE2 TYR 42 HE2 TYR 42 1.375 -2.995 11.408 9 HH TYR 42 HH TYR 42 3.277 -3.167 14.248 No H/Q in entry = 9 In of MODEL 26 1 HA PRO 43 HA PRO 43 8.338 -5.152 4.933 2 HB2 PRO 43 HB2 PRO 43 10.700 -6.151 5.827 3 HB3 PRO 43 HB3 PRO 43 10.396 -4.420 5.645 4 HG2 PRO 43 HG2 PRO 43 10.287 -6.112 8.112 5 HG3 PRO 43 HG3 PRO 43 10.984 -4.496 7.894 6 HD2 PRO 43 HD2 PRO 43 8.556 -4.888 9.018 7 HD3 PRO 43 HD3 PRO 43 8.931 -3.453 8.042 No H/Q in entry = 7 In of MODEL 26 1 H GLY 44 H GLY 44 7.423 -6.901 4.044 2 HA3 GLY 44 HA2 GLY 44 7.012 -9.110 3.562 3 HA2 GLY 44 HA3 GLY 44 8.362 -9.511 4.613 No H/Q in entry = 3 In of MODEL 27 1 H1 ALA 1 H1 ALA 1 -13.429 13.568 5.520 2 H2 ALA 1 H3 ALA 1 -14.186 14.682 6.580 3 H3 ALA 1 H2 ALA 1 -15.118 13.849 5.404 4 HA ALA 1 HA ALA 1 -14.863 15.913 4.521 5 HB2 ALA 1 HB1 ALA 1 -13.130 17.327 4.885 6 HB3 ALA 1 HB2 ALA 1 -11.922 16.045 4.816 7 HB1 ALA 1 HB3 ALA 1 -12.884 16.271 6.276 No H/Q in entry = 7 In of MODEL 27 1 H MET 2 H MET 2 -14.606 13.163 3.588 2 HA MET 2 HA MET 2 -14.165 12.026 1.669 3 HB2 MET 2 HB2 MET 2 -15.159 14.084 0.669 4 HB3 MET 2 HB3 MET 2 -13.539 14.750 0.518 5 HG2 MET 2 HG2 MET 2 -12.954 13.312 -1.172 6 HG3 MET 2 HG3 MET 2 -14.141 12.099 -0.697 7 HE1 MET 2 HE1 MET 2 -13.890 12.161 -3.278 8 HE3 MET 2 HE2 MET 2 -14.896 13.151 -4.335 9 HE2 MET 2 HE3 MET 2 -15.629 11.877 -3.360 No H/Q in entry = 9 In of MODEL 27 1 H ASP 3 H ASP 3 -12.315 11.098 2.754 2 HA ASP 3 HA ASP 3 -9.713 12.221 2.046 3 HB2 ASP 3 HB2 ASP 3 -8.829 10.415 3.545 4 HB3 ASP 3 HB3 ASP 3 -9.916 11.547 4.345 No H/Q in entry = 4 In of MODEL 27 1 H CYS 4 H CYS 4 -8.517 11.467 0.424 2 HA CYS 4 HA CYS 4 -9.369 8.975 -0.882 3 HB2 CYS 4 HB2 CYS 4 -8.332 11.555 -1.868 4 HB3 CYS 4 HB3 CYS 4 -7.667 10.133 -2.665 No H/Q in entry = 4 In of MODEL 27 1 H THR 5 H THR 5 -6.625 10.669 0.488 2 HA THR 5 HA THR 5 -4.569 9.962 1.156 3 HB THR 5 HB THR 5 -4.989 7.090 0.756 4 HG1 THR 5 HG1 THR 5 -6.983 7.065 1.371 5 HG21 THR 5 HG21 THR 5 -3.310 8.130 2.289 6 HG23 THR 5 HG22 THR 5 -4.345 6.905 3.024 7 HG22 THR 5 HG23 THR 5 -4.655 8.616 3.320 No H/Q in entry = 7 In of MODEL 27 1 H THR 6 H THR 6 -2.640 9.772 0.145 2 HA THR 6 HA THR 6 -2.639 8.576 -2.548 3 HB THR 6 HB THR 6 -0.658 10.694 -2.085 4 HG1 THR 6 HG1 THR 6 -2.241 11.775 -1.039 5 HG23 THR 6 HG21 THR 6 -0.766 10.157 -4.296 6 HG22 THR 6 HG22 THR 6 -1.894 11.511 -4.245 7 HG21 THR 6 HG23 THR 6 -2.503 9.856 -4.255 No H/Q in entry = 7 In of MODEL 27 1 H GLY 7 H GLY 7 -1.036 7.179 -3.016 2 HA3 GLY 7 HA2 GLY 7 1.542 7.068 -2.158 3 HA2 GLY 7 HA3 GLY 7 0.652 6.290 -0.858 No H/Q in entry = 3 In of MODEL 27 1 HA PRO 8 HA PRO 8 1.577 3.045 -4.022 2 HB2 PRO 8 HB2 PRO 8 2.766 1.270 -2.400 3 HB3 PRO 8 HB3 PRO 8 3.644 2.653 -3.064 4 HG2 PRO 8 HG2 PRO 8 2.457 2.292 -0.342 5 HG3 PRO 8 HG3 PRO 8 4.015 3.003 -0.798 6 HD2 PRO 8 HD2 PRO 8 1.770 4.468 -0.195 7 HD3 PRO 8 HD3 PRO 8 3.088 5.048 -1.231 No H/Q in entry = 7 In of MODEL 27 1 H CYS 9 H CYS 9 0.504 2.496 -0.667 2 HA CYS 9 HA CYS 9 -0.875 0.100 -1.157 3 HB2 CYS 9 HB2 CYS 9 -0.654 2.029 1.033 4 HB3 CYS 9 HB3 CYS 9 -2.224 1.237 0.961 No H/Q in entry = 4 In of MODEL 27 1 H CYS 10 H CYS 10 -1.769 3.423 -1.661 2 HA CYS 10 HA CYS 10 -4.489 2.568 -2.396 3 HB2 CYS 10 HB2 CYS 10 -5.197 4.873 -2.046 4 HB3 CYS 10 HB3 CYS 10 -4.407 4.255 -0.600 No H/Q in entry = 4 In of MODEL 27 1 H ARG 11 H ARG 11 -5.086 2.675 -4.463 2 HA ARG 11 HA ARG 11 -3.268 3.182 -6.514 3 HB2 ARG 11 HB2 ARG 11 -6.166 2.648 -6.331 4 HB3 ARG 11 HB3 ARG 11 -5.639 3.458 -7.799 5 HG2 ARG 11 HG2 ARG 11 -4.539 1.643 -8.573 6 HG3 ARG 11 HG3 ARG 11 -4.066 1.105 -6.960 7 HD2 ARG 11 HD2 ARG 11 -5.593 -0.513 -7.623 8 HD3 ARG 11 HD3 ARG 11 -6.573 0.581 -6.648 9 HE ARG 11 HE ARG 11 -7.764 1.139 -8.524 10 HH11 ARG 11 HH11 ARG 11 -4.849 -0.525 -9.481 11 HH12 ARG 11 HH12 ARG 11 -5.322 -0.659 -11.141 12 HH21 ARG 11 HH21 ARG 11 -8.387 0.963 -10.707 13 HH22 ARG 11 HH22 ARG 11 -7.330 0.186 -11.838 No H/Q in entry = 13 In of MODEL 27 1 H GLN 12 H GLN 12 -6.270 4.991 -6.691 2 HA GLN 12 HA GLN 12 -4.696 7.476 -6.832 3 HB2 GLN 12 HB2 GLN 12 -5.855 6.363 -8.983 4 HB3 GLN 12 HB3 GLN 12 -7.218 7.298 -8.383 5 HG2 GLN 12 HG2 GLN 12 -6.285 9.269 -8.933 6 HG3 GLN 12 HG3 GLN 12 -4.653 8.732 -8.535 7 HE21 GLN 12 HE21 GLN 12 -4.469 10.084 -10.617 8 HE22 GLN 12 HE22 GLN 12 -4.480 9.182 -12.090 No H/Q in entry = 8 In of MODEL 27 1 H CYS 13 H CYS 13 -7.410 5.844 -5.504 2 HA CYS 13 HA CYS 13 -7.932 7.931 -3.666 3 HB2 CYS 13 HB2 CYS 13 -9.501 7.883 -6.149 4 HB3 CYS 13 HB3 CYS 13 -10.479 7.919 -4.686 No H/Q in entry = 4 In of MODEL 27 1 H LYS 14 H LYS 14 -7.487 5.011 -3.787 2 HA LYS 14 HA LYS 14 -9.347 4.256 -1.788 3 HB2 LYS 14 HB2 LYS 14 -10.807 4.021 -3.776 4 HB3 LYS 14 HB3 LYS 14 -9.662 2.875 -4.459 5 HG2 LYS 14 HG2 LYS 14 -10.225 1.215 -2.975 6 HG3 LYS 14 HG3 LYS 14 -10.806 2.354 -1.758 7 HD2 LYS 14 HD2 LYS 14 -12.758 2.847 -3.135 8 HD3 LYS 14 HD3 LYS 14 -12.169 1.743 -4.380 9 HE2 LYS 14 HE2 LYS 14 -12.761 -0.109 -3.210 10 HE3 LYS 14 HE3 LYS 14 -12.432 0.642 -1.649 11 HZ1 LYS 14 HZ1 LYS 14 -14.515 2.048 -2.265 12 HZ3 LYS 14 HZ2 LYS 14 -14.702 0.497 -1.619 13 HZ2 LYS 14 HZ3 LYS 14 -14.869 0.744 -3.283 No H/Q in entry = 13 In of MODEL 27 1 H LEU 15 H LEU 15 -8.230 2.977 -0.483 2 HA LEU 15 HA LEU 15 -5.695 2.026 -0.908 3 HB2 LEU 15 HB2 LEU 15 -6.393 0.236 0.868 4 HB3 LEU 15 HB3 LEU 15 -6.291 1.931 1.302 5 HG LEU 15 HG LEU 15 -8.944 1.065 0.365 6 HD13 LEU 15 HD11 LEU 15 -8.955 -0.827 1.571 7 HD12 LEU 15 HD12 LEU 15 -9.146 0.262 2.944 8 HD11 LEU 15 HD13 LEU 15 -7.548 -0.353 2.521 9 HD21 LEU 15 HD21 LEU 15 -7.962 3.250 1.599 10 HD23 LEU 15 HD22 LEU 15 -8.528 2.329 2.993 11 HD22 LEU 15 HD23 LEU 15 -9.649 2.743 1.695 No H/Q in entry = 11 In of MODEL 27 1 H LYS 16 H LYS 16 -4.934 0.667 -2.374 2 HA LYS 16 HA LYS 16 -6.332 -0.915 -4.099 3 HB2 LYS 16 HB2 LYS 16 -3.537 -0.945 -3.090 4 HB3 LYS 16 HB3 LYS 16 -4.080 -2.366 -3.970 5 HG2 LYS 16 HG2 LYS 16 -4.773 -0.849 -5.830 6 HG3 LYS 16 HG3 LYS 16 -3.996 0.473 -4.958 7 HD2 LYS 16 HD2 LYS 16 -2.072 -1.514 -4.985 8 HD3 LYS 16 HD3 LYS 16 -2.821 -1.638 -6.578 9 HE2 LYS 16 HE2 LYS 16 -2.261 1.105 -5.711 10 HE3 LYS 16 HE3 LYS 16 -0.827 0.099 -5.912 11 HZ1 LYS 16 HZ1 LYS 16 -2.796 -0.049 -8.043 12 HZ3 LYS 16 HZ2 LYS 16 -1.107 -0.012 -8.129 13 HZ2 LYS 16 HZ3 LYS 16 -1.973 1.423 -7.904 No H/Q in entry = 13 In of MODEL 27 1 HA PRO 17 HA PRO 17 -7.864 -4.581 -2.209 2 HB2 PRO 17 HB2 PRO 17 -6.625 -6.599 -3.663 3 HB3 PRO 17 HB3 PRO 17 -8.099 -5.754 -4.142 4 HG2 PRO 17 HG2 PRO 17 -5.278 -5.288 -5.006 5 HG3 PRO 17 HG3 PRO 17 -6.772 -5.217 -5.959 6 HD2 PRO 17 HD2 PRO 17 -5.539 -2.987 -5.138 7 HD3 PRO 17 HD3 PRO 17 -7.311 -3.095 -5.184 No H/Q in entry = 7 In of MODEL 27 1 H ALA 18 H ALA 18 -7.379 -5.766 -0.448 2 HA ALA 18 HA ALA 18 -4.948 -5.550 0.866 3 HB1 ALA 18 HB1 ALA 18 -6.570 -6.157 2.331 4 HB2 ALA 18 HB2 ALA 18 -5.895 -7.758 2.027 5 HB3 ALA 18 HB3 ALA 18 -7.356 -7.243 1.185 No H/Q in entry = 5 In of MODEL 27 1 H GLY 19 H GLY 19 -3.021 -6.375 0.422 2 HA3 GLY 19 HA2 GLY 19 -1.720 -8.460 0.287 3 HA2 GLY 19 HA3 GLY 19 -2.902 -9.024 -0.884 No H/Q in entry = 3 In of MODEL 27 1 H THR 20 H THR 20 -2.137 -5.731 -1.238 2 HA THR 20 HA THR 20 -0.651 -6.330 -3.671 3 HB THR 20 HB THR 20 -1.558 -3.626 -2.678 4 HG1 THR 20 HG1 THR 20 -3.315 -5.124 -2.899 5 HG22 THR 20 HG21 THR 20 -1.762 -3.460 -5.318 6 HG21 THR 20 HG22 THR 20 -0.451 -4.637 -5.223 7 HG23 THR 20 HG23 THR 20 -0.279 -3.061 -4.451 No H/Q in entry = 7 In of MODEL 27 1 H THR 21 H THR 21 1.489 -6.352 -3.671 2 HA THR 21 HA THR 21 3.143 -5.785 -1.546 3 HB THR 21 HB THR 21 4.048 -7.061 -3.309 4 HG1 THR 21 HG1 THR 21 5.894 -6.141 -3.038 5 HG22 THR 21 HG21 THR 21 4.361 -5.156 -5.419 6 HG21 THR 21 HG22 THR 21 2.654 -5.345 -5.018 7 HG23 THR 21 HG23 THR 21 3.620 -6.756 -5.452 No H/Q in entry = 7 In of MODEL 27 1 H CYS 22 H CYS 22 4.253 -4.045 -0.792 2 HA CYS 22 HA CYS 22 3.606 -1.448 -2.025 3 HB2 CYS 22 HB2 CYS 22 2.641 -1.709 0.207 4 HB3 CYS 22 HB3 CYS 22 4.227 -2.096 0.865 No H/Q in entry = 4 In of MODEL 27 1 H TRP 23 H TRP 23 5.319 -1.003 -3.302 2 HA TRP 23 HA TRP 23 7.432 -0.438 -3.923 3 HB2 TRP 23 HB2 TRP 23 7.261 1.096 -1.998 4 HB3 TRP 23 HB3 TRP 23 7.881 -0.169 -0.942 5 HD1 TRP 23 HD1 TRP 23 9.040 1.983 -3.942 6 HE1 TRP 23 HE1 TRP 23 11.594 2.258 -3.786 7 HE3 TRP 23 HE3 TRP 23 9.938 -1.048 0.076 8 HZ2 TRP 23 HZ2 TRP 23 13.710 1.314 -2.173 9 HZ3 TRP 23 HZ3 TRP 23 12.255 -1.308 0.862 10 HH2 TRP 23 HH2 TRP 23 14.101 -0.151 -0.240 No H/Q in entry = 10 In of MODEL 27 1 H ARG 24 H ARG 24 8.110 -2.348 -4.819 2 HA ARG 24 HA ARG 24 9.615 -4.164 -3.052 3 HB2 ARG 24 HB2 ARG 24 9.169 -5.939 -4.674 4 HB3 ARG 24 HB3 ARG 24 7.669 -5.235 -4.088 5 HG2 ARG 24 HG2 ARG 24 7.150 -5.247 -6.276 6 HG3 ARG 24 HG3 ARG 24 8.043 -3.725 -6.270 7 HD2 ARG 24 HD2 ARG 24 9.125 -4.738 -7.989 8 HD3 ARG 24 HD3 ARG 24 10.086 -5.386 -6.660 9 HE ARG 24 HE ARG 24 8.108 -7.213 -6.953 10 HH11 ARG 24 HH11 ARG 24 10.390 -5.774 -9.168 11 HH12 ARG 24 HH12 ARG 24 10.462 -7.167 -10.194 12 HH21 ARG 24 HH21 ARG 24 8.203 -9.046 -8.302 13 HH22 ARG 24 HH22 ARG 24 9.220 -9.024 -9.703 No H/Q in entry = 13 In of MODEL 27 1 H THR 25 H THR 25 11.736 -4.336 -3.374 2 HA THR 25 HA THR 25 12.920 -2.952 -5.648 3 HB THR 25 HB THR 25 15.074 -3.680 -4.297 4 HG1 THR 25 HG1 THR 25 14.646 -3.912 -2.116 5 HG21 THR 25 HG21 THR 25 13.278 -1.413 -4.033 6 HG23 THR 25 HG22 THR 25 15.038 -1.466 -4.128 7 HG22 THR 25 HG23 THR 25 14.230 -1.720 -2.581 No H/Q in entry = 7 In of MODEL 27 1 H SER 26 H SER 26 14.054 -5.865 -3.996 2 HA SER 26 HA SER 26 13.573 -7.684 -6.073 3 HB2 SER 26 HB2 SER 26 15.447 -5.980 -6.951 4 HB3 SER 26 HB3 SER 26 16.491 -7.105 -6.083 5 HG SER 26 HG SER 26 15.498 -7.405 -8.484 No H/Q in entry = 5 In of MODEL 27 1 H VAL 27 H VAL 27 13.450 -7.615 -3.247 2 HA VAL 27 HA VAL 27 14.513 -10.120 -2.599 3 HB VAL 27 HB VAL 27 16.680 -8.964 -2.601 4 HG12 VAL 27 HG11 VAL 27 15.632 -7.318 -0.307 5 HG11 VAL 27 HG12 VAL 27 15.738 -6.730 -1.966 6 HG13 VAL 27 HG13 VAL 27 17.203 -7.191 -1.099 7 HG22 VAL 27 HG21 VAL 27 16.378 -10.844 -1.101 8 HG21 VAL 27 HG22 VAL 27 15.722 -9.778 0.142 9 HG23 VAL 27 HG23 VAL 27 17.410 -9.630 -0.345 No H/Q in entry = 9 In of MODEL 27 1 H SER 28 H SER 28 13.543 -6.963 -1.376 2 HA SER 28 HA SER 28 12.555 -8.026 1.110 3 HB2 SER 28 HB2 SER 28 11.742 -5.727 1.506 4 HB3 SER 28 HB3 SER 28 13.440 -5.747 1.030 5 HG SER 28 HG SER 28 12.839 -5.108 -1.031 No H/Q in entry = 5 In of MODEL 27 1 H SER 29 H SER 29 10.768 -5.992 -1.164 2 HA SER 29 HA SER 29 8.635 -6.082 -1.949 3 HB2 SER 29 HB2 SER 29 9.183 -8.008 -3.196 4 HB3 SER 29 HB3 SER 29 9.294 -9.016 -1.754 5 HG SER 29 HG SER 29 7.214 -9.339 -1.829 No H/Q in entry = 5 In of MODEL 27 1 H HIS 30 H HIS 30 7.215 -5.209 -0.586 2 HA HIS 30 HA HIS 30 6.540 -6.581 1.899 3 HB2 HIS 30 HB2 HIS 30 5.552 -3.889 0.947 4 HB3 HIS 30 HB3 HIS 30 5.511 -4.525 2.588 5 HD1 HIS 30 HD1 HIS 30 6.799 -1.912 2.457 6 HD2 HIS 30 HD2 HIS 30 8.926 -5.384 1.625 7 HE1 HIS 30 HE1 HIS 30 9.217 -1.318 2.805 8 HE2 HIS 30 HE2 HIS 30 10.478 -3.458 2.382 No H/Q in entry = 8 In of MODEL 27 1 H TYR 31 H TYR 31 3.973 -5.759 2.347 2 HA TYR 31 HA TYR 31 2.310 -6.532 0.104 3 HB2 TYR 31 HB2 TYR 31 2.831 -8.309 2.439 4 HB3 TYR 31 HB3 TYR 31 1.188 -8.242 1.808 5 HD1 TYR 31 HD1 TYR 31 4.013 -10.132 1.694 6 HD2 TYR 31 HD2 TYR 31 1.291 -8.241 -0.973 7 HE1 TYR 31 HE1 TYR 31 4.632 -11.736 -0.064 8 HE2 TYR 31 HE2 TYR 31 1.901 -9.840 -2.739 9 HH TYR 31 HH TYR 31 2.857 -12.068 -2.956 No H/Q in entry = 9 In of MODEL 27 1 H CYS 32 H CYS 32 0.822 -4.987 0.123 2 HA CYS 32 HA CYS 32 0.136 -3.466 2.404 3 HB2 CYS 32 HB2 CYS 32 -0.059 -2.747 -0.019 4 HB3 CYS 32 HB3 CYS 32 -1.517 -3.730 -0.109 No H/Q in entry = 4 In of MODEL 27 1 H THR 33 H THR 33 -1.663 -3.496 3.717 2 HA THR 33 HA THR 33 -3.012 -6.069 3.902 3 HB THR 33 HB THR 33 -2.166 -5.289 5.977 4 HG1 THR 33 HG1 THR 33 -4.910 -4.593 6.009 5 HG22 THR 33 HG21 THR 33 -3.310 -3.043 6.833 6 HG21 THR 33 HG22 THR 33 -3.203 -2.667 5.113 7 HG23 THR 33 HG23 THR 33 -1.746 -3.076 6.020 No H/Q in entry = 7 In of MODEL 27 1 H GLY 34 H GLY 34 -3.604 -3.595 2.008 2 HA3 GLY 34 HA2 GLY 34 -5.464 -2.616 1.079 3 HA2 GLY 34 HA3 GLY 34 -6.242 -4.146 1.452 No H/Q in entry = 3 In of MODEL 27 1 H ARG 35 H ARG 35 -4.975 -2.077 3.960 2 HA ARG 35 HA ARG 35 -7.721 -1.641 4.899 3 HB2 ARG 35 HB2 ARG 35 -5.066 -1.827 6.264 4 HB3 ARG 35 HB3 ARG 35 -6.360 -0.918 7.031 5 HG2 ARG 35 HG2 ARG 35 -7.015 -3.637 6.066 6 HG3 ARG 35 HG3 ARG 35 -5.960 -3.506 7.475 7 HD2 ARG 35 HD2 ARG 35 -7.599 -2.646 8.793 8 HD3 ARG 35 HD3 ARG 35 -8.391 -1.816 7.453 9 HE ARG 35 HE ARG 35 -8.833 -4.445 6.936 10 HH11 ARG 35 HH11 ARG 35 -9.400 -2.398 9.705 11 HH12 ARG 35 HH12 ARG 35 -10.783 -3.292 10.240 12 HH21 ARG 35 HH21 ARG 35 -10.652 -5.622 7.638 13 HH22 ARG 35 HH22 ARG 35 -11.494 -5.122 9.067 No H/Q in entry = 13 In of MODEL 27 1 H SER 36 H SER 36 -4.739 0.024 4.088 2 HA SER 36 HA SER 36 -6.125 2.448 3.524 3 HB2 SER 36 HB2 SER 36 -4.718 2.159 6.132 4 HB3 SER 36 HB3 SER 36 -4.518 3.683 5.267 5 HG SER 36 HG SER 36 -6.774 2.595 6.468 No H/Q in entry = 5 In of MODEL 27 1 H CYS 37 H CYS 37 -4.477 4.261 3.047 2 HA CYS 37 HA CYS 37 -2.548 3.181 1.231 3 HB2 CYS 37 HB2 CYS 37 -3.927 5.344 0.979 4 HB3 CYS 37 HB3 CYS 37 -2.721 6.076 2.032 No H/Q in entry = 4 In of MODEL 27 1 H GLU 38 H GLU 38 -2.471 4.373 4.485 2 HA GLU 38 HA GLU 38 0.213 5.114 4.706 3 HB2 GLU 38 HB2 GLU 38 -1.437 3.778 6.855 4 HB3 GLU 38 HB3 GLU 38 -0.049 4.832 7.087 5 HG2 GLU 38 HG2 GLU 38 -1.663 6.462 5.673 6 HG3 GLU 38 HG3 GLU 38 -2.858 5.491 6.531 No H/Q in entry = 6 In of MODEL 27 1 H CYS 39 H CYS 39 1.475 3.657 3.517 2 HA CYS 39 HA CYS 39 1.500 0.878 3.826 3 HB2 CYS 39 HB2 CYS 39 2.596 2.155 1.977 4 HB3 CYS 39 HB3 CYS 39 3.857 2.631 3.109 No H/Q in entry = 4 In of MODEL 27 1 HA PRO 40 HA PRO 40 2.972 0.764 8.104 2 HB2 PRO 40 HB2 PRO 40 3.281 -2.094 7.319 3 HB3 PRO 40 HB3 PRO 40 2.517 -1.397 8.752 4 HG2 PRO 40 HG2 PRO 40 1.036 -2.370 6.768 5 HG3 PRO 40 HG3 PRO 40 0.554 -0.892 7.622 6 HD2 PRO 40 HD2 PRO 40 1.776 -1.208 4.917 7 HD3 PRO 40 HD3 PRO 40 0.564 -0.039 5.480 No H/Q in entry = 7 In of MODEL 27 1 H SER 41 H SER 41 4.927 -0.398 9.137 2 HA SER 41 HA SER 41 7.196 -0.381 7.259 3 HB2 SER 41 HB2 SER 41 7.668 0.501 10.061 4 HB3 SER 41 HB3 SER 41 8.431 1.040 8.566 5 HG SER 41 HG SER 41 6.779 2.398 8.191 No H/Q in entry = 5 In of MODEL 27 1 H TYR 42 H TYR 42 6.465 -2.751 7.434 2 HA TYR 42 HA TYR 42 8.187 -4.028 9.423 3 HB2 TYR 42 HB2 TYR 42 6.488 -5.703 9.967 4 HB3 TYR 42 HB3 TYR 42 5.917 -4.087 10.369 5 HD1 TYR 42 HD1 TYR 42 3.846 -3.364 9.588 6 HD2 TYR 42 HD2 TYR 42 5.738 -6.665 7.684 7 HE1 TYR 42 HE1 TYR 42 1.822 -3.742 8.244 8 HE2 TYR 42 HE2 TYR 42 3.720 -7.051 6.334 9 HH TYR 42 HH TYR 42 0.921 -6.217 6.928 No H/Q in entry = 9 In of MODEL 27 1 HA PRO 43 HA PRO 43 9.706 -6.491 6.107 2 HB2 PRO 43 HB2 PRO 43 9.335 -8.819 7.931 3 HB3 PRO 43 HB3 PRO 43 10.773 -8.303 7.043 4 HG2 PRO 43 HG2 PRO 43 10.579 -7.885 9.664 5 HG3 PRO 43 HG3 PRO 43 11.312 -6.670 8.600 6 HD2 PRO 43 HD2 PRO 43 8.617 -6.691 9.882 7 HD3 PRO 43 HD3 PRO 43 9.705 -5.326 9.562 No H/Q in entry = 7 In of MODEL 27 1 H GLY 44 H GLY 44 8.639 -7.184 4.367 2 HA3 GLY 44 HA2 GLY 44 5.919 -7.852 4.359 3 HA2 GLY 44 HA3 GLY 44 7.038 -8.148 3.036 No H/Q in entry = 3 In of MODEL 28 1 H1 ALA 1 H2 ALA 1 -10.902 16.703 -5.269 2 H2 ALA 1 H1 ALA 1 -11.050 15.306 -6.255 3 H3 ALA 1 H3 ALA 1 -12.186 15.595 -5.004 4 HA ALA 1 HA ALA 1 -10.808 13.987 -4.176 5 HB2 ALA 1 HB1 ALA 1 -8.563 15.633 -5.320 6 HB3 ALA 1 HB2 ALA 1 -9.060 14.006 -5.786 7 HB1 ALA 1 HB3 ALA 1 -8.316 14.283 -4.211 No H/Q in entry = 7 In of MODEL 28 1 H MET 2 H MET 2 -11.100 14.174 -2.065 2 HA MET 2 HA MET 2 -9.669 16.147 -0.535 3 HB2 MET 2 HB2 MET 2 -11.682 17.401 -1.278 4 HB3 MET 2 HB3 MET 2 -12.692 16.194 -0.495 5 HG2 MET 2 HG2 MET 2 -11.113 16.874 1.566 6 HG3 MET 2 HG3 MET 2 -11.113 18.390 0.666 7 HE1 MET 2 HE1 MET 2 -12.833 20.082 0.758 8 HE3 MET 2 HE2 MET 2 -14.555 19.814 1.027 9 HE2 MET 2 HE3 MET 2 -13.776 19.161 -0.414 No H/Q in entry = 9 In of MODEL 28 1 H ASP 3 H ASP 3 -12.423 13.889 -0.376 2 HA ASP 3 HA ASP 3 -11.352 12.880 2.171 3 HB2 ASP 3 HB2 ASP 3 -13.619 11.930 2.521 4 HB3 ASP 3 HB3 ASP 3 -13.635 13.682 2.346 No H/Q in entry = 4 In of MODEL 28 1 H CYS 4 H CYS 4 -10.295 12.146 -0.436 2 HA CYS 4 HA CYS 4 -11.063 9.306 -0.549 3 HB2 CYS 4 HB2 CYS 4 -10.426 11.284 -2.608 4 HB3 CYS 4 HB3 CYS 4 -9.533 9.780 -2.801 No H/Q in entry = 4 In of MODEL 28 1 H THR 5 H THR 5 -9.682 7.939 0.343 2 HA THR 5 HA THR 5 -7.147 8.681 1.317 3 HB THR 5 HB THR 5 -6.837 6.228 1.697 4 HG1 THR 5 HG1 THR 5 -7.943 5.366 -0.025 5 HG21 THR 5 HG21 THR 5 -9.146 7.755 2.678 6 HG23 THR 5 HG22 THR 5 -7.867 6.923 3.563 7 HG22 THR 5 HG23 THR 5 -9.223 6.008 2.903 No H/Q in entry = 7 In of MODEL 28 1 H THR 6 H THR 6 -5.493 9.228 0.054 2 HA THR 6 HA THR 6 -4.946 7.571 -2.322 3 HB THR 6 HB THR 6 -4.106 10.445 -1.928 4 HG1 THR 6 HG1 THR 6 -6.276 9.486 -3.475 5 HG23 THR 6 HG21 THR 6 -2.812 9.942 -3.675 6 HG22 THR 6 HG22 THR 6 -4.312 10.042 -4.597 7 HG21 THR 6 HG23 THR 6 -3.714 8.474 -4.053 No H/Q in entry = 7 In of MODEL 28 1 H GLY 7 H GLY 7 -2.710 7.224 -2.865 2 HA3 GLY 7 HA2 GLY 7 -0.404 7.914 -1.775 3 HA2 GLY 7 HA3 GLY 7 -1.068 6.952 -0.464 No H/Q in entry = 3 In of MODEL 28 1 HA PRO 8 HA PRO 8 1.276 4.152 -3.376 2 HB2 PRO 8 HB2 PRO 8 2.817 2.969 -1.488 3 HB3 PRO 8 HB3 PRO 8 3.274 4.481 -2.282 4 HG2 PRO 8 HG2 PRO 8 2.016 4.055 0.402 5 HG3 PRO 8 HG3 PRO 8 3.331 5.154 -0.056 6 HD2 PRO 8 HD2 PRO 8 0.768 5.984 0.256 7 HD3 PRO 8 HD3 PRO 8 1.884 6.734 -0.902 No H/Q in entry = 7 In of MODEL 28 1 H CYS 9 H CYS 9 -0.053 3.541 -0.147 2 HA CYS 9 HA CYS 9 -0.763 0.815 -0.958 3 HB2 CYS 9 HB2 CYS 9 -0.110 2.108 1.580 4 HB3 CYS 9 HB3 CYS 9 -1.549 1.100 1.680 No H/Q in entry = 4 In of MODEL 28 1 H CYS 10 H CYS 10 -2.152 3.135 -2.011 2 HA CYS 10 HA CYS 10 -4.855 2.359 -1.235 3 HB2 CYS 10 HB2 CYS 10 -3.758 5.159 -1.071 4 HB3 CYS 10 HB3 CYS 10 -5.479 4.855 -1.287 No H/Q in entry = 4 In of MODEL 28 1 H ARG 11 H ARG 11 -6.491 3.115 -2.785 2 HA ARG 11 HA ARG 11 -5.378 3.116 -5.490 3 HB2 ARG 11 HB2 ARG 11 -7.975 2.301 -4.281 4 HB3 ARG 11 HB3 ARG 11 -7.985 2.839 -5.954 5 HG2 ARG 11 HG2 ARG 11 -5.920 0.859 -5.240 6 HG3 ARG 11 HG3 ARG 11 -7.593 0.296 -5.215 7 HD2 ARG 11 HD2 ARG 11 -7.561 1.663 -7.547 8 HD3 ARG 11 HD3 ARG 11 -5.892 1.100 -7.482 9 HE ARG 11 HE ARG 11 -6.643 -0.996 -7.960 10 HH11 ARG 11 HH11 ARG 11 -9.312 0.855 -6.684 11 HH12 ARG 11 HH12 ARG 11 -10.476 -0.396 -6.964 12 HH21 ARG 11 HH21 ARG 11 -8.173 -2.643 -8.329 13 HH22 ARG 11 HH22 ARG 11 -9.830 -2.382 -7.897 No H/Q in entry = 13 In of MODEL 28 1 H GLN 12 H GLN 12 -5.320 5.521 -3.865 2 HA GLN 12 HA GLN 12 -5.573 7.761 -4.199 3 HB2 GLN 12 HB2 GLN 12 -5.541 6.864 -6.689 4 HB3 GLN 12 HB3 GLN 12 -7.226 7.364 -6.646 5 HG2 GLN 12 HG2 GLN 12 -6.457 9.355 -7.276 6 HG3 GLN 12 HG3 GLN 12 -5.974 9.541 -5.591 7 HE21 GLN 12 HE21 GLN 12 -4.753 10.815 -7.797 8 HE22 GLN 12 HE22 GLN 12 -3.122 10.255 -7.899 No H/Q in entry = 8 In of MODEL 28 1 H CYS 13 H CYS 13 -7.866 5.757 -3.289 2 HA CYS 13 HA CYS 13 -9.629 7.834 -2.433 3 HB2 CYS 13 HB2 CYS 13 -10.357 6.148 -4.759 4 HB3 CYS 13 HB3 CYS 13 -11.610 6.386 -3.546 No H/Q in entry = 4 In of MODEL 28 1 H LYS 14 H LYS 14 -9.149 4.350 -2.868 2 HA LYS 14 HA LYS 14 -10.185 3.968 -0.140 3 HB2 LYS 14 HB2 LYS 14 -10.530 1.989 -2.393 4 HB3 LYS 14 HB3 LYS 14 -11.220 1.895 -0.779 5 HG2 LYS 14 HG2 LYS 14 -12.753 3.610 -1.210 6 HG3 LYS 14 HG3 LYS 14 -11.878 4.147 -2.645 7 HD2 LYS 14 HD2 LYS 14 -12.414 1.888 -3.654 8 HD3 LYS 14 HD3 LYS 14 -13.514 1.644 -2.296 9 HE2 LYS 14 HE2 LYS 14 -13.783 4.192 -3.768 10 HE3 LYS 14 HE3 LYS 14 -14.262 2.733 -4.635 11 HZ1 LYS 14 HZ1 LYS 14 -15.734 2.180 -2.783 12 HZ3 LYS 14 HZ2 LYS 14 -16.132 3.677 -3.462 13 HZ2 LYS 14 HZ3 LYS 14 -15.297 3.611 -1.993 No H/Q in entry = 13 In of MODEL 28 1 H LEU 15 H LEU 15 -9.338 2.067 0.963 2 HA LEU 15 HA LEU 15 -6.551 1.904 0.853 3 HB2 LEU 15 HB2 LEU 15 -8.459 -0.121 2.025 4 HB3 LEU 15 HB3 LEU 15 -6.758 0.046 2.417 5 HG LEU 15 HG LEU 15 -8.835 2.168 2.954 6 HD13 LEU 15 HD11 LEU 15 -9.436 0.441 4.395 7 HD12 LEU 15 HD12 LEU 15 -8.355 1.438 5.369 8 HD11 LEU 15 HD13 LEU 15 -7.764 -0.059 4.647 9 HD21 LEU 15 HD21 LEU 15 -5.905 1.907 3.491 10 HD23 LEU 15 HD22 LEU 15 -6.925 2.864 4.565 11 HD22 LEU 15 HD23 LEU 15 -6.809 3.281 2.855 No H/Q in entry = 11 In of MODEL 28 1 H LYS 16 H LYS 16 -5.153 0.658 -0.245 2 HA LYS 16 HA LYS 16 -5.935 -0.720 -2.548 3 HB2 LYS 16 HB2 LYS 16 -3.445 -0.255 -1.080 4 HB3 LYS 16 HB3 LYS 16 -3.469 -1.795 -1.929 5 HG2 LYS 16 HG2 LYS 16 -3.858 -0.718 -4.022 6 HG3 LYS 16 HG3 LYS 16 -4.104 0.841 -3.232 7 HD2 LYS 16 HD2 LYS 16 -1.825 1.014 -2.644 8 HD3 LYS 16 HD3 LYS 16 -1.523 -0.687 -3.006 9 HE2 LYS 16 HE2 LYS 16 -2.370 0.099 -5.408 10 HE3 LYS 16 HE3 LYS 16 -1.743 1.642 -4.829 11 HZ2 LYS 16 HZ1 LYS 16 -0.232 -0.127 -6.057 12 HZ1 LYS 16 HZ2 LYS 16 -0.039 -0.699 -4.477 13 HZ3 LYS 16 HZ3 LYS 16 0.378 0.896 -4.855 No H/Q in entry = 13 In of MODEL 28 1 HA PRO 17 HA PRO 17 -7.345 -4.713 -1.353 2 HB2 PRO 17 HB2 PRO 17 -5.374 -5.780 -3.319 3 HB3 PRO 17 HB3 PRO 17 -7.105 -6.101 -3.174 4 HG2 PRO 17 HG2 PRO 17 -6.178 -4.494 -5.083 5 HG3 PRO 17 HG3 PRO 17 -7.696 -4.130 -4.242 6 HD2 PRO 17 HD2 PRO 17 -5.007 -2.878 -3.932 7 HD3 PRO 17 HD3 PRO 17 -6.618 -2.143 -3.809 No H/Q in entry = 7 In of MODEL 28 1 H ALA 18 H ALA 18 -6.777 -5.665 0.493 2 HA ALA 18 HA ALA 18 -4.301 -5.640 1.698 3 HB3 ALA 18 HB1 ALA 18 -6.706 -7.377 2.024 4 HB1 ALA 18 HB2 ALA 18 -6.012 -6.195 3.134 5 HB2 ALA 18 HB3 ALA 18 -5.230 -7.760 2.909 No H/Q in entry = 5 In of MODEL 28 1 H GLY 19 H GLY 19 -2.459 -6.369 0.854 2 HA3 GLY 19 HA2 GLY 19 -1.113 -8.412 0.626 3 HA2 GLY 19 HA3 GLY 19 -2.452 -9.097 -0.284 No H/Q in entry = 3 In of MODEL 28 1 H THR 20 H THR 20 -1.575 -5.784 -0.796 2 HA THR 20 HA THR 20 -0.633 -6.489 -3.479 3 HB THR 20 HB THR 20 -1.484 -3.790 -2.413 4 HG1 THR 20 HG1 THR 20 -2.948 -5.613 -4.015 5 HG22 THR 20 HG21 THR 20 -1.744 -3.166 -4.749 6 HG21 THR 20 HG22 THR 20 -1.114 -4.738 -5.244 7 HG23 THR 20 HG23 THR 20 -0.075 -3.603 -4.383 No H/Q in entry = 7 In of MODEL 28 1 H THR 21 H THR 21 1.437 -6.259 -4.022 2 HA THR 21 HA THR 21 3.475 -5.794 -2.242 3 HB THR 21 HB THR 21 4.602 -4.971 -4.606 4 HG1 THR 21 HG1 THR 21 3.493 -5.708 -6.251 5 HG23 THR 21 HG21 THR 21 5.685 -6.749 -3.729 6 HG22 THR 21 HG22 THR 21 4.780 -7.578 -4.997 7 HG21 THR 21 HG23 THR 21 4.195 -7.607 -3.333 No H/Q in entry = 7 In of MODEL 28 1 H CYS 22 H CYS 22 5.100 -4.034 -2.234 2 HA CYS 22 HA CYS 22 4.177 -1.401 -2.989 3 HB2 CYS 22 HB2 CYS 22 3.048 -1.695 -0.845 4 HB3 CYS 22 HB3 CYS 22 4.570 -2.137 -0.081 No H/Q in entry = 4 In of MODEL 28 1 H TRP 23 H TRP 23 6.566 -3.259 -1.127 2 HA TRP 23 HA TRP 23 8.757 -2.323 -2.622 3 HB2 TRP 23 HB2 TRP 23 7.943 -0.324 -1.036 4 HB3 TRP 23 HB3 TRP 23 8.969 -1.177 0.112 5 HD1 TRP 23 HD1 TRP 23 11.145 0.175 0.217 6 HE1 TRP 23 HE1 TRP 23 12.810 1.114 -1.507 7 HE3 TRP 23 HE3 TRP 23 8.602 -0.959 -4.072 8 HZ2 TRP 23 HZ2 TRP 23 13.019 1.343 -4.312 9 HZ3 TRP 23 HZ3 TRP 23 9.604 -0.345 -6.234 10 HH2 TRP 23 HH2 TRP 23 11.767 0.782 -6.350 No H/Q in entry = 10 In of MODEL 28 1 H ARG 24 H ARG 24 10.882 -2.641 -1.154 2 HA ARG 24 HA ARG 24 10.939 -4.413 0.968 3 HB2 ARG 24 HB2 ARG 24 9.838 -6.033 -0.485 4 HB3 ARG 24 HB3 ARG 24 11.088 -5.825 -1.701 5 HG2 ARG 24 HG2 ARG 24 12.469 -7.251 -0.687 6 HG3 ARG 24 HG3 ARG 24 12.141 -6.574 0.910 7 HD2 ARG 24 HD2 ARG 24 10.725 -8.221 1.401 8 HD3 ARG 24 HD3 ARG 24 9.848 -8.003 -0.113 9 HE ARG 24 HE ARG 24 10.898 -9.864 -0.882 10 HH11 ARG 24 HH11 ARG 24 12.909 -8.443 1.591 11 HH12 ARG 24 HH12 ARG 24 14.102 -9.696 1.517 12 HH21 ARG 24 HH21 ARG 24 12.465 -11.514 -0.980 13 HH22 ARG 24 HH22 ARG 24 13.850 -11.439 0.057 No H/Q in entry = 13 In of MODEL 28 1 H THR 25 H THR 25 12.418 -3.381 -2.036 2 HA THR 25 HA THR 25 14.521 -2.608 -2.469 3 HB THR 25 HB THR 25 15.588 -3.293 0.222 4 HG1 THR 25 HG1 THR 25 13.995 -2.340 1.176 5 HG23 THR 25 HG21 THR 25 17.091 -2.050 -1.043 6 HG22 THR 25 HG22 THR 25 16.337 -0.862 0.020 7 HG21 THR 25 HG23 THR 25 15.831 -0.984 -1.666 No H/Q in entry = 7 In of MODEL 28 1 H SER 26 H SER 26 13.880 -5.086 -3.263 2 HA SER 26 HA SER 26 16.348 -6.324 -3.680 3 HB2 SER 26 HB2 SER 26 14.805 -7.308 -1.339 4 HB3 SER 26 HB3 SER 26 15.520 -8.527 -2.393 5 HG SER 26 HG SER 26 16.714 -7.021 -0.543 No H/Q in entry = 5 In of MODEL 28 1 H VAL 27 H VAL 27 13.194 -7.779 -2.981 2 HA VAL 27 HA VAL 27 12.950 -8.442 -5.843 3 HB VAL 27 HB VAL 27 13.501 -10.447 -4.539 4 HG13 VAL 27 HG11 VAL 27 12.646 -9.930 -2.384 5 HG12 VAL 27 HG12 VAL 27 11.751 -11.334 -2.967 6 HG11 VAL 27 HG13 VAL 27 11.009 -9.734 -3.009 7 HG22 VAL 27 HG21 VAL 27 12.125 -11.762 -5.753 8 HG21 VAL 27 HG22 VAL 27 11.630 -10.226 -6.465 9 HG23 VAL 27 HG23 VAL 27 10.668 -10.953 -5.178 No H/Q in entry = 9 In of MODEL 28 1 H SER 28 H SER 28 11.626 -6.692 -3.365 2 HA SER 28 HA SER 28 9.632 -5.662 -3.015 3 HB2 SER 28 HB2 SER 28 8.472 -4.898 -4.906 4 HB3 SER 28 HB3 SER 28 10.110 -5.157 -5.507 5 HG SER 28 HG SER 28 8.201 -6.051 -6.732 No H/Q in entry = 5 In of MODEL 28 1 H SER 29 H SER 29 8.393 -6.747 -1.617 2 HA SER 29 HA SER 29 6.159 -8.217 -2.467 3 HB2 SER 29 HB2 SER 29 7.724 -9.998 -2.989 4 HB3 SER 29 HB3 SER 29 8.437 -9.887 -1.380 5 HG SER 29 HG SER 29 6.959 -11.582 -1.436 No H/Q in entry = 5 In of MODEL 28 1 H HIS 30 H HIS 30 6.789 -6.095 -0.652 2 HA HIS 30 HA HIS 30 6.773 -6.961 2.037 3 HB2 HIS 30 HB2 HIS 30 6.443 -4.423 0.601 4 HB3 HIS 30 HB3 HIS 30 5.534 -4.507 2.106 5 HD1 HIS 30 HD1 HIS 30 6.890 -3.180 3.708 6 HD2 HIS 30 HD2 HIS 30 9.224 -5.801 1.483 7 HE1 HIS 30 HE1 HIS 30 9.205 -3.006 4.676 8 HE2 HIS 30 HE2 HIS 30 10.579 -4.667 3.372 No H/Q in entry = 8 In of MODEL 28 1 H TYR 31 H TYR 31 4.259 -6.519 -0.335 2 HA TYR 31 HA TYR 31 2.033 -6.980 -0.329 3 HB2 TYR 31 HB2 TYR 31 2.959 -8.695 1.968 4 HB3 TYR 31 HB3 TYR 31 1.273 -8.656 1.462 5 HD1 TYR 31 HD1 TYR 31 1.472 -8.566 -1.450 6 HD2 TYR 31 HD2 TYR 31 3.775 -10.781 1.359 7 HE1 TYR 31 HE1 TYR 31 1.950 -10.249 -3.178 8 HE2 TYR 31 HE2 TYR 31 4.260 -12.469 -0.361 9 HH TYR 31 HH TYR 31 4.353 -12.524 -2.914 No H/Q in entry = 9 In of MODEL 28 1 H CYS 32 H CYS 32 0.896 -5.184 0.066 2 HA CYS 32 HA CYS 32 0.942 -3.790 2.544 3 HB2 CYS 32 HB2 CYS 32 0.450 -2.807 0.251 4 HB3 CYS 32 HB3 CYS 32 -1.155 -3.517 0.390 No H/Q in entry = 4 In of MODEL 28 1 H THR 33 H THR 33 -0.950 -3.372 3.899 2 HA THR 33 HA THR 33 -2.485 -5.837 4.301 3 HB THR 33 HB THR 33 -1.320 -5.237 6.268 4 HG1 THR 33 HG1 THR 33 -3.904 -4.140 6.633 5 HG21 THR 33 HG21 THR 33 -1.871 -2.505 5.448 6 HG23 THR 33 HG22 THR 33 -0.582 -3.152 6.464 7 HG22 THR 33 HG23 THR 33 -2.160 -2.790 7.164 No H/Q in entry = 7 In of MODEL 28 1 H GLY 34 H GLY 34 -2.959 -3.180 2.572 2 HA3 GLY 34 HA2 GLY 34 -4.771 -1.910 1.940 3 HA2 GLY 34 HA3 GLY 34 -5.662 -3.398 2.215 No H/Q in entry = 3 In of MODEL 28 1 H ARG 35 H ARG 35 -4.010 -1.502 4.687 2 HA ARG 35 HA ARG 35 -6.625 -1.040 5.951 3 HB2 ARG 35 HB2 ARG 35 -3.889 -1.547 7.032 4 HB3 ARG 35 HB3 ARG 35 -5.004 -0.580 7.987 5 HG2 ARG 35 HG2 ARG 35 -5.903 -3.210 6.911 6 HG3 ARG 35 HG3 ARG 35 -4.858 -3.157 8.332 7 HD2 ARG 35 HD2 ARG 35 -7.449 -1.639 8.077 8 HD3 ARG 35 HD3 ARG 35 -7.301 -3.219 8.846 9 HE ARG 35 HE ARG 35 -5.503 -1.263 9.926 10 HH11 ARG 35 HH11 ARG 35 -8.754 -2.525 10.074 11 HH12 ARG 35 HH12 ARG 35 -9.019 -1.995 11.701 12 HH21 ARG 35 HH21 ARG 35 -5.850 -0.566 12.066 13 HH22 ARG 35 HH22 ARG 35 -7.371 -0.883 12.832 No H/Q in entry = 13 In of MODEL 28 1 H SER 36 H SER 36 -3.586 0.489 5.059 2 HA SER 36 HA SER 36 -4.897 3.071 5.008 3 HB2 SER 36 HB2 SER 36 -3.102 4.139 6.395 4 HB3 SER 36 HB3 SER 36 -4.158 3.058 7.304 5 HG SER 36 HG SER 36 -1.611 2.363 6.259 No H/Q in entry = 5 In of MODEL 28 1 H CYS 37 H CYS 37 -3.512 4.753 4.034 2 HA CYS 37 HA CYS 37 -2.154 3.727 1.751 3 HB2 CYS 37 HB2 CYS 37 -2.123 6.580 2.747 4 HB3 CYS 37 HB3 CYS 37 -1.851 6.019 1.101 No H/Q in entry = 4 In of MODEL 28 1 H GLU 38 H GLU 38 -1.156 4.858 4.885 2 HA GLU 38 HA GLU 38 1.545 5.412 4.325 3 HB2 GLU 38 HB2 GLU 38 0.156 4.538 6.857 4 HB3 GLU 38 HB3 GLU 38 1.863 4.957 6.799 5 HG2 GLU 38 HG2 GLU 38 1.168 7.010 7.314 6 HG3 GLU 38 HG3 GLU 38 0.737 7.123 5.608 No H/Q in entry = 6 In of MODEL 28 1 H CYS 39 H CYS 39 2.224 3.739 2.912 2 HA CYS 39 HA CYS 39 2.134 1.010 3.392 3 HB2 CYS 39 HB2 CYS 39 2.823 1.974 1.249 4 HB3 CYS 39 HB3 CYS 39 4.299 2.586 1.986 No H/Q in entry = 4 In of MODEL 28 1 HA PRO 40 HA PRO 40 4.849 1.023 7.017 2 HB2 PRO 40 HB2 PRO 40 4.335 -1.529 7.762 3 HB3 PRO 40 HB3 PRO 40 3.227 -0.195 8.105 4 HG2 PRO 40 HG2 PRO 40 3.118 -2.232 5.912 5 HG3 PRO 40 HG3 PRO 40 1.806 -1.621 6.938 6 HD2 PRO 40 HD2 PRO 40 2.220 -0.737 4.409 7 HD3 PRO 40 HD3 PRO 40 1.554 0.297 5.689 No H/Q in entry = 7 In of MODEL 28 1 H SER 41 H SER 41 6.529 -0.659 7.795 2 HA SER 41 HA SER 41 8.000 -1.606 5.429 3 HB2 SER 41 HB2 SER 41 8.890 -0.494 8.071 4 HB3 SER 41 HB3 SER 41 9.966 -1.548 7.155 5 HG SER 41 HG SER 41 10.284 -0.004 5.754 No H/Q in entry = 5 In of MODEL 28 1 H TYR 42 H TYR 42 6.166 -3.365 6.053 2 HA TYR 42 HA TYR 42 7.403 -5.346 7.837 3 HB2 TYR 42 HB2 TYR 42 4.576 -4.955 6.878 4 HB3 TYR 42 HB3 TYR 42 5.104 -6.477 7.588 5 HD1 TYR 42 HD1 TYR 42 4.354 -6.705 9.752 6 HD2 TYR 42 HD2 TYR 42 5.652 -2.872 8.437 7 HE1 TYR 42 HE1 TYR 42 3.944 -5.800 12.002 8 HE2 TYR 42 HE2 TYR 42 5.247 -1.958 10.683 9 HH TYR 42 HH TYR 42 5.177 -3.224 13.202 No H/Q in entry = 9 In of MODEL 28 1 HA PRO 43 HA PRO 43 8.378 -7.035 3.671 2 HB2 PRO 43 HB2 PRO 43 10.650 -8.296 4.455 3 HB3 PRO 43 HB3 PRO 43 10.607 -6.587 4.009 4 HG2 PRO 43 HG2 PRO 43 10.576 -7.835 6.730 5 HG3 PRO 43 HG3 PRO 43 11.487 -6.425 6.156 6 HD2 PRO 43 HD2 PRO 43 9.207 -6.195 7.596 7 HD3 PRO 43 HD3 PRO 43 9.674 -5.015 6.355 No H/Q in entry = 7 In of MODEL 28 1 H GLY 44 H GLY 44 7.368 -8.831 3.046 2 HA3 GLY 44 HA2 GLY 44 7.555 -11.225 4.744 3 HA2 GLY 44 HA3 GLY 44 5.972 -10.664 4.228 No H/Q in entry = 3 In of MODEL 29 1 H1 ALA 1 H3 ALA 1 -17.269 12.591 3.517 2 H2 ALA 1 H2 ALA 1 -18.629 12.740 2.480 3 H3 ALA 1 H1 ALA 1 -17.814 11.236 2.620 4 HA ALA 1 HA ALA 1 -17.239 12.269 0.593 5 HB2 ALA 1 HB1 ALA 1 -16.697 14.447 0.353 6 HB3 ALA 1 HB2 ALA 1 -15.841 14.517 1.893 7 HB1 ALA 1 HB3 ALA 1 -17.601 14.612 1.858 No H/Q in entry = 7 In of MODEL 29 1 H MET 2 H MET 2 -15.112 13.216 3.297 2 HA MET 2 HA MET 2 -13.006 12.577 3.871 3 HB2 MET 2 HB2 MET 2 -13.956 10.038 2.548 4 HB3 MET 2 HB3 MET 2 -12.391 10.173 3.338 5 HG2 MET 2 HG2 MET 2 -13.277 10.141 5.409 6 HG3 MET 2 HG3 MET 2 -14.724 11.024 4.925 7 HE3 MET 2 HE1 MET 2 -14.348 6.640 5.681 8 HE2 MET 2 HE2 MET 2 -14.052 8.035 6.719 9 HE1 MET 2 HE3 MET 2 -12.956 7.682 5.383 No H/Q in entry = 9 In of MODEL 29 1 H ASP 3 H ASP 3 -10.842 11.958 2.985 2 HA ASP 3 HA ASP 3 -10.441 13.290 0.475 3 HB2 ASP 3 HB2 ASP 3 -8.457 11.824 2.230 4 HB3 ASP 3 HB3 ASP 3 -8.054 12.895 0.890 No H/Q in entry = 4 In of MODEL 29 1 H CYS 4 H CYS 4 -8.542 12.081 -0.893 2 HA CYS 4 HA CYS 4 -9.851 9.651 -1.858 3 HB2 CYS 4 HB2 CYS 4 -8.153 11.752 -3.068 4 HB3 CYS 4 HB3 CYS 4 -7.921 10.122 -3.691 No H/Q in entry = 4 In of MODEL 29 1 H THR 5 H THR 5 -7.618 10.216 0.385 2 HA THR 5 HA THR 5 -5.808 9.127 1.243 3 HB THR 5 HB THR 5 -5.918 6.568 0.810 4 HG1 THR 5 HG1 THR 5 -7.698 5.831 -0.174 5 HG23 THR 5 HG21 THR 5 -7.794 6.261 2.317 6 HG22 THR 5 HG22 THR 5 -8.277 7.939 2.074 7 HG21 THR 5 HG23 THR 5 -6.747 7.568 2.868 No H/Q in entry = 7 In of MODEL 29 1 H THR 6 H THR 6 -4.526 10.391 -0.379 2 HA THR 6 HA THR 6 -3.514 8.931 -2.657 3 HB THR 6 HB THR 6 -1.898 11.054 -2.576 4 HG1 THR 6 HG1 THR 6 -2.551 12.580 -1.295 5 HG21 THR 6 HG21 THR 6 -4.346 10.478 -3.868 6 HG23 THR 6 HG22 THR 6 -3.059 11.572 -4.377 7 HG22 THR 6 HG23 THR 6 -4.376 12.169 -3.368 No H/Q in entry = 7 In of MODEL 29 1 H GLY 7 H GLY 7 -1.291 8.392 -2.981 2 HA3 GLY 7 HA2 GLY 7 0.892 8.593 -1.473 3 HA2 GLY 7 HA3 GLY 7 -0.040 7.443 -0.527 No H/Q in entry = 3 In of MODEL 29 1 HA PRO 8 HA PRO 8 2.419 5.054 -3.653 2 HB2 PRO 8 HB2 PRO 8 3.567 3.321 -1.941 3 HB3 PRO 8 HB3 PRO 8 4.233 4.933 -2.234 4 HG2 PRO 8 HG2 PRO 8 2.551 3.962 0.043 5 HG3 PRO 8 HG3 PRO 8 3.972 5.022 0.073 6 HD2 PRO 8 HD2 PRO 8 1.399 5.936 0.212 7 HD3 PRO 8 HD3 PRO 8 2.743 6.886 -0.450 No H/Q in entry = 7 In of MODEL 29 1 H CYS 9 H CYS 9 0.766 3.719 -0.786 2 HA CYS 9 HA CYS 9 -0.114 1.428 -2.369 3 HB2 CYS 9 HB2 CYS 9 0.774 1.560 0.190 4 HB3 CYS 9 HB3 CYS 9 -0.964 1.651 0.453 No H/Q in entry = 4 In of MODEL 29 1 H CYS 10 H CYS 10 -1.313 3.556 -3.379 2 HA CYS 10 HA CYS 10 -4.077 3.314 -2.409 3 HB2 CYS 10 HB2 CYS 10 -3.116 5.919 -3.537 4 HB3 CYS 10 HB3 CYS 10 -4.482 5.604 -2.474 No H/Q in entry = 4 In of MODEL 29 1 H ARG 11 H ARG 11 -5.674 3.355 -3.985 2 HA ARG 11 HA ARG 11 -4.685 3.008 -6.731 3 HB2 ARG 11 HB2 ARG 11 -6.828 1.753 -5.142 4 HB3 ARG 11 HB3 ARG 11 -7.263 2.125 -6.805 5 HG2 ARG 11 HG2 ARG 11 -4.658 0.818 -6.485 6 HG3 ARG 11 HG3 ARG 11 -6.046 -0.156 -5.995 7 HD2 ARG 11 HD2 ARG 11 -6.981 0.802 -8.313 8 HD3 ARG 11 HD3 ARG 11 -5.256 0.826 -8.673 9 HE ARG 11 HE ARG 11 -6.046 -1.664 -7.552 10 HH11 ARG 11 HH11 ARG 11 -6.104 0.190 -10.508 11 HH12 ARG 11 HH12 ARG 11 -6.164 -1.206 -11.530 12 HH21 ARG 11 HH21 ARG 11 -6.124 -3.502 -8.895 13 HH22 ARG 11 HH22 ARG 11 -6.176 -3.303 -10.615 No H/Q in entry = 13 In of MODEL 29 1 H GLN 12 H GLN 12 -4.591 5.394 -6.851 2 HA GLN 12 HA GLN 12 -5.376 7.324 -7.766 3 HB2 GLN 12 HB2 GLN 12 -6.827 5.434 -9.041 4 HB3 GLN 12 HB3 GLN 12 -8.117 6.327 -8.247 5 HG2 GLN 12 HG2 GLN 12 -6.028 7.525 -10.053 6 HG3 GLN 12 HG3 GLN 12 -7.679 7.122 -10.522 7 HE21 GLN 12 HE21 GLN 12 -5.632 9.436 -9.128 8 HE22 GLN 12 HE22 GLN 12 -6.839 10.587 -8.679 No H/Q in entry = 8 In of MODEL 29 1 H CYS 13 H CYS 13 -8.294 5.932 -6.303 2 HA CYS 13 HA CYS 13 -8.245 7.992 -4.238 3 HB2 CYS 13 HB2 CYS 13 -9.570 8.892 -6.161 4 HB3 CYS 13 HB3 CYS 13 -10.682 7.542 -5.971 No H/Q in entry = 4 In of MODEL 29 1 H LYS 14 H LYS 14 -7.865 5.090 -4.290 2 HA LYS 14 HA LYS 14 -9.741 4.437 -2.182 3 HB2 LYS 14 HB2 LYS 14 -9.660 2.983 -4.811 4 HB3 LYS 14 HB3 LYS 14 -10.143 2.154 -3.337 5 HG2 LYS 14 HG2 LYS 14 -12.197 2.820 -3.938 6 HG3 LYS 14 HG3 LYS 14 -11.710 4.345 -3.196 7 HD2 LYS 14 HD2 LYS 14 -11.450 5.398 -5.205 8 HD3 LYS 14 HD3 LYS 14 -11.007 3.912 -6.048 9 HE2 LYS 14 HE2 LYS 14 -13.292 3.185 -6.093 10 HE3 LYS 14 HE3 LYS 14 -13.787 4.525 -5.059 11 HZ3 LYS 14 HZ1 LYS 14 -14.333 4.971 -7.356 12 HZ2 LYS 14 HZ2 LYS 14 -12.721 4.758 -7.822 13 HZ1 LYS 14 HZ3 LYS 14 -13.148 6.059 -6.829 No H/Q in entry = 13 In of MODEL 29 1 H LEU 15 H LEU 15 -8.751 3.320 -0.620 2 HA LEU 15 HA LEU 15 -6.039 2.867 -0.538 3 HB2 LEU 15 HB2 LEU 15 -8.089 2.610 1.230 4 HB3 LEU 15 HB3 LEU 15 -7.651 0.929 0.989 5 HG LEU 15 HG LEU 15 -5.407 2.778 1.528 6 HD13 LEU 15 HD11 LEU 15 -5.927 3.394 3.623 7 HD12 LEU 15 HD12 LEU 15 -6.784 1.891 3.965 8 HD11 LEU 15 HD13 LEU 15 -7.590 3.184 3.076 9 HD23 LEU 15 HD21 LEU 15 -4.805 0.835 3.027 10 HD22 LEU 15 HD22 LEU 15 -4.891 0.483 1.301 11 HD21 LEU 15 HD23 LEU 15 -6.213 0.004 2.365 No H/Q in entry = 11 In of MODEL 29 1 H LYS 16 H LYS 16 -4.738 1.506 -1.560 2 HA LYS 16 HA LYS 16 -5.523 -0.390 -3.402 3 HB2 LYS 16 HB2 LYS 16 -3.062 0.493 -2.239 4 HB3 LYS 16 HB3 LYS 16 -3.044 -1.263 -2.321 5 HG2 LYS 16 HG2 LYS 16 -2.901 -1.288 -4.561 6 HG3 LYS 16 HG3 LYS 16 -3.992 0.086 -4.751 7 HD2 LYS 16 HD2 LYS 16 -2.269 1.642 -4.376 8 HD3 LYS 16 HD3 LYS 16 -1.192 0.412 -3.711 9 HE2 LYS 16 HE2 LYS 16 -2.136 0.056 -6.502 10 HE3 LYS 16 HE3 LYS 16 -0.951 1.326 -6.198 11 HZ1 LYS 16 HZ1 LYS 16 0.354 -0.471 -4.998 12 HZ3 LYS 16 HZ2 LYS 16 0.299 -0.564 -6.685 13 HZ2 LYS 16 HZ3 LYS 16 -0.675 -1.583 -5.751 No H/Q in entry = 13 In of MODEL 29 1 HA PRO 17 HA PRO 17 -6.826 -3.993 -1.229 2 HB2 PRO 17 HB2 PRO 17 -5.712 -5.991 -2.728 3 HB3 PRO 17 HB3 PRO 17 -7.143 -5.078 -3.220 4 HG2 PRO 17 HG2 PRO 17 -4.288 -4.717 -4.042 5 HG3 PRO 17 HG3 PRO 17 -5.756 -4.653 -5.035 6 HD2 PRO 17 HD2 PRO 17 -4.497 -2.421 -4.206 7 HD3 PRO 17 HD3 PRO 17 -6.264 -2.497 -4.369 No H/Q in entry = 7 In of MODEL 29 1 H ALA 18 H ALA 18 -6.177 -5.353 0.381 2 HA ALA 18 HA ALA 18 -3.688 -4.985 1.590 3 HB2 ALA 18 HB1 ALA 18 -4.363 -6.540 3.190 4 HB3 ALA 18 HB2 ALA 18 -5.332 -7.452 2.033 5 HB1 ALA 18 HB3 ALA 18 -5.881 -5.872 2.591 No H/Q in entry = 5 In of MODEL 29 1 H GLY 19 H GLY 19 -2.106 -6.754 2.099 2 HA3 GLY 19 HA2 GLY 19 -0.519 -8.257 1.401 3 HA2 GLY 19 HA3 GLY 19 -1.793 -9.013 0.457 No H/Q in entry = 3 In of MODEL 29 1 H THR 20 H THR 20 -1.207 -5.701 -0.212 2 HA THR 20 HA THR 20 0.188 -6.472 -2.687 3 HB THR 20 HB THR 20 -1.547 -4.055 -2.145 4 HG1 THR 20 HG1 THR 20 -2.035 -6.307 -3.794 5 HG21 THR 20 HG21 THR 20 0.414 -4.235 -4.046 6 HG23 THR 20 HG22 THR 20 -1.001 -3.184 -4.114 7 HG22 THR 20 HG23 THR 20 -1.030 -4.754 -4.917 No H/Q in entry = 7 In of MODEL 29 1 H THR 21 H THR 21 2.291 -6.075 -2.572 2 HA THR 21 HA THR 21 3.570 -4.438 -0.721 3 HB THR 21 HB THR 21 4.865 -6.093 -1.803 4 HG1 THR 21 HG1 THR 21 6.598 -4.925 -2.332 5 HG21 THR 21 HG21 THR 21 3.417 -5.466 -4.102 6 HG23 THR 21 HG22 THR 21 4.663 -6.700 -3.914 7 HG22 THR 21 HG23 THR 21 5.099 -5.085 -4.473 No H/Q in entry = 7 In of MODEL 29 1 H CYS 22 H CYS 22 4.992 -2.537 -1.298 2 HA CYS 22 HA CYS 22 3.416 -0.629 -2.888 3 HB2 CYS 22 HB2 CYS 22 5.329 -0.187 -0.590 4 HB3 CYS 22 HB3 CYS 22 4.627 1.116 -1.543 No H/Q in entry = 4 In of MODEL 29 1 H TRP 23 H TRP 23 6.714 -1.714 -2.205 2 HA TRP 23 HA TRP 23 7.531 -0.588 -4.799 3 HB2 TRP 23 HB2 TRP 23 8.421 0.810 -2.975 4 HB3 TRP 23 HB3 TRP 23 9.186 -0.608 -2.265 5 HD1 TRP 23 HD1 TRP 23 9.284 1.129 -5.749 6 HE1 TRP 23 HE1 TRP 23 11.732 1.149 -6.544 7 HE3 TRP 23 HE3 TRP 23 11.441 -1.294 -1.797 8 HZ2 TRP 23 HZ2 TRP 23 14.245 0.256 -5.618 9 HZ3 TRP 23 HZ3 TRP 23 13.872 -1.672 -1.830 10 HH2 TRP 23 HH2 TRP 23 15.244 -0.913 -3.702 No H/Q in entry = 10 In of MODEL 29 1 H ARG 24 H ARG 24 7.174 -2.681 -5.687 2 HA ARG 24 HA ARG 24 8.332 -5.048 -4.727 3 HB2 ARG 24 HB2 ARG 24 8.090 -5.804 -7.156 4 HB3 ARG 24 HB3 ARG 24 6.625 -5.292 -6.329 5 HG2 ARG 24 HG2 ARG 24 6.377 -3.436 -7.617 6 HG3 ARG 24 HG3 ARG 24 8.112 -3.246 -7.873 7 HD2 ARG 24 HD2 ARG 24 7.838 -5.488 -9.209 8 HD3 ARG 24 HD3 ARG 24 6.154 -4.976 -9.311 9 HE ARG 24 HE ARG 24 7.526 -2.779 -10.100 10 HH11 ARG 24 HH11 ARG 24 7.576 -6.121 -11.103 11 HH12 ARG 24 HH12 ARG 24 8.022 -5.754 -12.735 12 HH21 ARG 24 HH21 ARG 24 8.111 -2.294 -12.247 13 HH22 ARG 24 HH22 ARG 24 8.326 -3.582 -13.385 No H/Q in entry = 13 In of MODEL 29 1 H THR 25 H THR 25 10.290 -5.986 -4.980 2 HA THR 25 HA THR 25 12.183 -5.260 -6.953 3 HB THR 25 HB THR 25 12.517 -3.237 -5.740 4 HG1 THR 25 HG1 THR 25 14.528 -5.012 -4.834 5 HG23 THR 25 HG21 THR 25 11.693 -3.301 -3.638 6 HG22 THR 25 HG22 THR 25 13.391 -3.592 -3.262 7 HG21 THR 25 HG23 THR 25 12.262 -4.944 -3.343 No H/Q in entry = 7 In of MODEL 29 1 H SER 26 H SER 26 14.275 -6.363 -6.637 2 HA SER 26 HA SER 26 13.843 -8.926 -5.338 3 HB2 SER 26 HB2 SER 26 16.288 -8.128 -6.913 4 HB3 SER 26 HB3 SER 26 15.640 -9.746 -6.644 5 HG SER 26 HG SER 26 14.724 -9.420 -8.509 No H/Q in entry = 5 In of MODEL 29 1 H VAL 27 H VAL 27 13.993 -7.222 -3.347 2 HA VAL 27 HA VAL 27 16.496 -7.911 -2.058 3 HB VAL 27 HB VAL 27 15.631 -5.022 -2.119 4 HG13 VAL 27 HG11 VAL 27 16.822 -5.207 -0.177 5 HG12 VAL 27 HG12 VAL 27 18.140 -4.906 -1.310 6 HG11 VAL 27 HG13 VAL 27 17.798 -6.550 -0.773 7 HG21 VAL 27 HG21 VAL 27 17.795 -6.421 -3.682 8 HG23 VAL 27 HG22 VAL 27 17.679 -4.671 -3.503 9 HG22 VAL 27 HG23 VAL 27 16.395 -5.560 -4.323 No H/Q in entry = 9 In of MODEL 29 1 H SER 28 H SER 28 13.447 -6.136 -1.787 2 HA SER 28 HA SER 28 12.649 -7.603 0.519 3 HB2 SER 28 HB2 SER 28 14.357 -5.844 1.368 4 HB3 SER 28 HB3 SER 28 13.068 -4.677 1.077 5 HG SER 28 HG SER 28 12.976 -6.941 2.785 No H/Q in entry = 5 In of MODEL 29 1 H SER 29 H SER 29 10.478 -7.542 0.752 2 HA SER 29 HA SER 29 9.017 -5.544 -0.849 3 HB2 SER 29 HB2 SER 29 7.230 -7.277 -1.071 4 HB3 SER 29 HB3 SER 29 8.752 -7.742 -1.829 5 HG SER 29 HG SER 29 9.065 -9.242 -0.331 No H/Q in entry = 5 In of MODEL 29 1 H HIS 30 H HIS 30 7.077 -4.710 -0.012 2 HA HIS 30 HA HIS 30 6.609 -5.225 2.848 3 HB2 HIS 30 HB2 HIS 30 6.555 -2.524 1.485 4 HB3 HIS 30 HB3 HIS 30 6.155 -2.829 3.172 5 HD1 HIS 30 HD1 HIS 30 8.013 -2.372 4.726 6 HD2 HIS 30 HD2 HIS 30 9.392 -3.425 0.950 7 HE1 HIS 30 HE1 HIS 30 10.519 -2.199 4.853 8 HE2 HIS 30 HE2 HIS 30 11.326 -2.756 2.532 No H/Q in entry = 8 In of MODEL 29 1 H TYR 31 H TYR 31 4.928 -6.655 2.077 2 HA TYR 31 HA TYR 31 2.793 -5.863 0.450 3 HB2 TYR 31 HB2 TYR 31 3.100 -7.982 2.560 4 HB3 TYR 31 HB3 TYR 31 1.550 -7.720 1.768 5 HD1 TYR 31 HD1 TYR 31 4.287 -9.757 1.717 6 HD2 TYR 31 HD2 TYR 31 1.941 -7.423 -0.956 7 HE1 TYR 31 HE1 TYR 31 5.011 -11.182 -0.153 8 HE2 TYR 31 HE2 TYR 31 2.657 -8.841 -2.833 9 HH TYR 31 HH TYR 31 4.799 -10.371 -3.272 No H/Q in entry = 9 In of MODEL 29 1 H CYS 32 H CYS 32 0.997 -4.699 0.791 2 HA CYS 32 HA CYS 32 0.747 -3.200 3.223 3 HB2 CYS 32 HB2 CYS 32 -0.568 -3.225 0.566 4 HB3 CYS 32 HB3 CYS 32 -1.531 -2.613 1.906 No H/Q in entry = 4 In of MODEL 29 1 H THR 33 H THR 33 -1.567 -2.968 4.156 2 HA THR 33 HA THR 33 -2.623 -5.679 4.631 3 HB THR 33 HB THR 33 -3.024 -5.149 6.885 4 HG1 THR 33 HG1 THR 33 -3.230 -3.143 7.649 5 HG23 THR 33 HG21 THR 33 -0.971 -4.588 7.818 6 HG22 THR 33 HG22 THR 33 -0.540 -3.533 6.471 7 HG21 THR 33 HG23 THR 33 -0.555 -5.283 6.252 No H/Q in entry = 7 In of MODEL 29 1 H GLY 34 H GLY 34 -3.377 -3.282 2.774 2 HA3 GLY 34 HA2 GLY 34 -5.305 -2.333 1.965 3 HA2 GLY 34 HA3 GLY 34 -6.080 -3.805 2.531 No H/Q in entry = 3 In of MODEL 29 1 H ARG 35 H ARG 35 -4.500 -1.723 4.812 2 HA ARG 35 HA ARG 35 -7.143 -0.868 5.794 3 HB2 ARG 35 HB2 ARG 35 -4.626 -1.634 7.248 4 HB3 ARG 35 HB3 ARG 35 -5.845 -0.628 8.019 5 HG2 ARG 35 HG2 ARG 35 -7.420 -2.604 7.162 6 HG3 ARG 35 HG3 ARG 35 -5.909 -3.500 7.332 7 HD2 ARG 35 HD2 ARG 35 -6.932 -1.720 9.519 8 HD3 ARG 35 HD3 ARG 35 -7.488 -3.385 9.355 9 HE ARG 35 HE ARG 35 -4.971 -2.510 10.372 10 HH11 ARG 35 HH11 ARG 35 -6.545 -5.103 8.646 11 HH12 ARG 35 HH12 ARG 35 -5.393 -6.298 9.138 12 HH21 ARG 35 HH21 ARG 35 -3.454 -4.080 11.020 13 HH22 ARG 35 HH22 ARG 35 -3.638 -5.718 10.486 No H/Q in entry = 13 In of MODEL 29 1 H SER 36 H SER 36 -3.856 0.112 5.086 2 HA SER 36 HA SER 36 -4.726 2.903 5.129 3 HB2 SER 36 HB2 SER 36 -2.621 1.702 6.850 4 HB3 SER 36 HB3 SER 36 -2.264 3.272 6.131 5 HG SER 36 HG SER 36 -3.845 4.178 7.269 No H/Q in entry = 5 In of MODEL 29 1 H CYS 37 H CYS 37 -3.351 4.326 3.890 2 HA CYS 37 HA CYS 37 -2.430 3.117 1.484 3 HB2 CYS 37 HB2 CYS 37 -2.784 5.847 2.525 4 HB3 CYS 37 HB3 CYS 37 -1.466 5.674 1.371 No H/Q in entry = 4 In of MODEL 29 1 H GLU 38 H GLU 38 -0.911 4.102 4.443 2 HA GLU 38 HA GLU 38 1.752 4.272 3.470 3 HB2 GLU 38 HB2 GLU 38 0.477 4.069 6.163 4 HB3 GLU 38 HB3 GLU 38 2.202 3.760 6.026 5 HG2 GLU 38 HG2 GLU 38 1.983 6.067 4.629 6 HG3 GLU 38 HG3 GLU 38 0.710 6.275 5.831 No H/Q in entry = 6 In of MODEL 29 1 H CYS 39 H CYS 39 3.499 2.784 3.956 2 HA CYS 39 HA CYS 39 2.598 -0.021 3.923 3 HB2 CYS 39 HB2 CYS 39 4.231 1.404 2.097 4 HB3 CYS 39 HB3 CYS 39 5.276 0.261 2.933 No H/Q in entry = 4 In of MODEL 29 1 HA PRO 40 HA PRO 40 4.904 0.320 7.871 2 HB2 PRO 40 HB2 PRO 40 3.687 -1.829 9.017 3 HB3 PRO 40 HB3 PRO 40 2.993 -0.204 9.027 4 HG2 PRO 40 HG2 PRO 40 2.375 -2.517 7.230 5 HG3 PRO 40 HG3 PRO 40 1.263 -1.374 8.007 6 HD2 PRO 40 HD2 PRO 40 1.976 -1.154 5.412 7 HD3 PRO 40 HD3 PRO 40 1.642 0.265 6.426 No H/Q in entry = 7 In of MODEL 29 1 H SER 41 H SER 41 6.020 -1.524 9.148 2 HA SER 41 HA SER 41 7.644 -2.982 7.247 3 HB2 SER 41 HB2 SER 41 7.918 -3.105 10.247 4 HB3 SER 41 HB3 SER 41 9.164 -3.335 9.021 5 HG SER 41 HG SER 41 7.962 -0.949 9.908 No H/Q in entry = 5 In of MODEL 29 1 H TYR 42 H TYR 42 5.344 -4.110 6.881 2 HA TYR 42 HA TYR 42 5.432 -6.620 8.422 3 HB2 TYR 42 HB2 TYR 42 3.098 -4.955 7.565 4 HB3 TYR 42 HB3 TYR 42 2.906 -6.701 7.680 5 HD1 TYR 42 HD1 TYR 42 2.656 -3.677 9.437 6 HD2 TYR 42 HD2 TYR 42 3.775 -7.749 9.952 7 HE1 TYR 42 HE1 TYR 42 2.279 -3.467 11.858 8 HE2 TYR 42 HE2 TYR 42 3.401 -7.551 12.374 9 HH TYR 42 HH TYR 42 3.453 -5.321 14.069 No H/Q in entry = 9 In of MODEL 29 1 HA PRO 43 HA PRO 43 6.199 -7.533 3.934 2 HB2 PRO 43 HB2 PRO 43 8.155 -9.361 4.377 3 HB3 PRO 43 HB3 PRO 43 8.471 -7.626 4.268 4 HG2 PRO 43 HG2 PRO 43 8.171 -9.347 6.699 5 HG3 PRO 43 HG3 PRO 43 9.358 -8.070 6.371 6 HD2 PRO 43 HD2 PRO 43 7.171 -7.662 7.913 7 HD3 PRO 43 HD3 PRO 43 7.880 -6.384 6.906 No H/Q in entry = 7 In of MODEL 29 1 H GLY 44 H GLY 44 5.683 -9.539 6.761 2 HA3 GLY 44 HA2 GLY 44 4.613 -11.676 5.034 3 HA2 GLY 44 HA3 GLY 44 5.173 -11.903 6.684 No H/Q in entry = 3 In of MODEL 30 1 H1 ALA 1 H2 ALA 1 -17.588 12.999 2.847 2 H2 ALA 1 H1 ALA 1 -16.922 12.386 4.305 3 H3 ALA 1 H3 ALA 1 -17.719 13.904 4.300 4 HA ALA 1 HA ALA 1 -16.061 14.925 3.126 5 HB1 ALA 1 HB1 ALA 1 -15.210 14.898 5.237 6 HB3 ALA 1 HB2 ALA 1 -13.940 13.993 4.413 7 HB2 ALA 1 HB3 ALA 1 -15.184 13.136 5.325 No H/Q in entry = 7 In of MODEL 30 1 H MET 2 H MET 2 -14.597 14.938 1.496 2 HA MET 2 HA MET 2 -14.138 12.392 0.136 3 HB2 MET 2 HB2 MET 2 -14.067 15.265 -0.701 4 HB3 MET 2 HB3 MET 2 -13.184 14.071 -1.642 5 HG2 MET 2 HG2 MET 2 -15.539 12.825 -1.479 6 HG3 MET 2 HG3 MET 2 -16.090 14.495 -1.355 7 HE3 MET 2 HE1 MET 2 -13.790 12.174 -4.103 8 HE2 MET 2 HE2 MET 2 -15.357 12.135 -4.912 9 HE1 MET 2 HE3 MET 2 -15.228 11.670 -3.215 No H/Q in entry = 9 In of MODEL 30 1 H ASP 3 H ASP 3 -12.531 11.634 1.622 2 HA ASP 3 HA ASP 3 -9.970 13.068 1.521 3 HB2 ASP 3 HB2 ASP 3 -10.869 12.512 3.766 4 HB3 ASP 3 HB3 ASP 3 -10.809 10.803 3.344 No H/Q in entry = 4 In of MODEL 30 1 H CYS 4 H CYS 4 -8.607 12.407 0.007 2 HA CYS 4 HA CYS 4 -8.699 9.602 -0.865 3 HB2 CYS 4 HB2 CYS 4 -7.800 12.134 -2.215 4 HB3 CYS 4 HB3 CYS 4 -7.280 10.559 -2.804 No H/Q in entry = 4 In of MODEL 30 1 H THR 5 H THR 5 -7.254 8.359 0.121 2 HA THR 5 HA THR 5 -4.892 9.387 1.352 3 HB THR 5 HB THR 5 -5.892 7.487 2.372 4 HG1 THR 5 HG1 THR 5 -3.969 6.780 2.736 5 HG23 THR 5 HG21 THR 5 -7.162 6.364 0.819 6 HG22 THR 5 HG22 THR 5 -5.816 5.254 1.070 7 HG21 THR 5 HG23 THR 5 -5.850 6.288 -0.357 No H/Q in entry = 7 In of MODEL 30 1 H THR 6 H THR 6 -4.327 10.413 -0.860 2 HA THR 6 HA THR 6 -3.322 8.910 -2.980 3 HB THR 6 HB THR 6 -1.762 11.086 -3.143 4 HG1 THR 6 HG1 THR 6 -2.195 12.423 -1.606 5 HG23 THR 6 HG21 THR 6 -3.179 11.790 -4.710 6 HG22 THR 6 HG22 THR 6 -4.538 11.857 -3.588 7 HG21 THR 6 HG23 THR 6 -4.087 10.325 -4.336 No H/Q in entry = 7 In of MODEL 30 1 H GLY 7 H GLY 7 -1.864 7.337 -2.780 2 HA3 GLY 7 HA2 GLY 7 0.786 7.977 -1.842 3 HA2 GLY 7 HA3 GLY 7 -0.063 6.837 -0.809 No H/Q in entry = 3 In of MODEL 30 1 HA PRO 8 HA PRO 8 2.049 4.402 -4.137 2 HB2 PRO 8 HB2 PRO 8 3.257 2.611 -2.532 3 HB3 PRO 8 HB3 PRO 8 3.953 4.205 -2.848 4 HG2 PRO 8 HG2 PRO 8 2.391 3.256 -0.477 5 HG3 PRO 8 HG3 PRO 8 3.853 4.258 -0.525 6 HD2 PRO 8 HD2 PRO 8 1.342 5.278 -0.199 7 HD3 PRO 8 HD3 PRO 8 2.673 6.178 -0.953 No H/Q in entry = 7 In of MODEL 30 1 H CYS 9 H CYS 9 0.263 3.346 -1.273 2 HA CYS 9 HA CYS 9 -0.662 0.974 -2.731 3 HB2 CYS 9 HB2 CYS 9 0.313 0.969 -0.294 4 HB3 CYS 9 HB3 CYS 9 -1.310 1.487 0.146 No H/Q in entry = 4 In of MODEL 30 1 H CYS 10 H CYS 10 -1.632 3.682 -3.289 2 HA CYS 10 HA CYS 10 -4.477 3.113 -3.008 3 HB2 CYS 10 HB2 CYS 10 -3.398 5.837 -2.284 4 HB3 CYS 10 HB3 CYS 10 -5.052 5.256 -2.119 No H/Q in entry = 4 In of MODEL 30 1 H ARG 11 H ARG 11 -5.074 3.034 -5.073 2 HA ARG 11 HA ARG 11 -4.180 5.200 -6.862 3 HB2 ARG 11 HB2 ARG 11 -3.344 2.829 -7.353 4 HB3 ARG 11 HB3 ARG 11 -5.006 2.455 -7.790 5 HG2 ARG 11 HG2 ARG 11 -4.909 4.300 -9.461 6 HG3 ARG 11 HG3 ARG 11 -3.191 4.469 -9.094 7 HD2 ARG 11 HD2 ARG 11 -2.666 2.394 -9.998 8 HD3 ARG 11 HD3 ARG 11 -4.324 1.809 -9.867 9 HE ARG 11 HE ARG 11 -4.771 2.725 -11.915 10 HH11 ARG 11 HH11 ARG 11 -1.794 4.084 -10.702 11 HH12 ARG 11 HH12 ARG 11 -1.419 4.903 -12.181 12 HH21 ARG 11 HH21 ARG 11 -4.280 3.802 -13.861 13 HH22 ARG 11 HH22 ARG 11 -2.830 4.744 -13.974 No H/Q in entry = 13 In of MODEL 30 1 H GLN 12 H GLN 12 -5.702 6.259 -8.055 2 HA GLN 12 HA GLN 12 -7.746 7.013 -8.720 3 HB2 GLN 12 HB2 GLN 12 -8.082 4.092 -8.584 4 HB3 GLN 12 HB3 GLN 12 -9.575 5.015 -8.515 5 HG2 GLN 12 HG2 GLN 12 -9.278 4.571 -10.778 6 HG3 GLN 12 HG3 GLN 12 -8.714 6.230 -10.586 7 HE21 GLN 12 HE21 GLN 12 -6.567 6.702 -10.870 8 HE22 GLN 12 HE22 GLN 12 -5.429 5.573 -11.515 No H/Q in entry = 8 In of MODEL 30 1 H CYS 13 H CYS 13 -6.936 6.590 -5.752 2 HA CYS 13 HA CYS 13 -7.750 7.341 -3.764 3 HB2 CYS 13 HB2 CYS 13 -8.975 9.028 -5.177 4 HB3 CYS 13 HB3 CYS 13 -10.349 7.929 -5.192 No H/Q in entry = 4 In of MODEL 30 1 H LYS 14 H LYS 14 -7.688 4.697 -4.101 2 HA LYS 14 HA LYS 14 -9.962 3.818 -2.517 3 HB2 LYS 14 HB2 LYS 14 -10.118 3.382 -5.179 4 HB3 LYS 14 HB3 LYS 14 -9.225 1.947 -4.692 5 HG2 LYS 14 HG2 LYS 14 -11.609 2.607 -3.086 6 HG3 LYS 14 HG3 LYS 14 -11.895 2.079 -4.745 7 HD2 LYS 14 HD2 LYS 14 -10.294 0.148 -4.192 8 HD3 LYS 14 HD3 LYS 14 -10.545 0.604 -2.505 9 HE2 LYS 14 HE2 LYS 14 -12.802 0.011 -4.407 10 HE3 LYS 14 HE3 LYS 14 -12.048 -1.221 -3.396 11 HZ3 LYS 14 HZ1 LYS 14 -13.006 -0.412 -1.538 12 HZ2 LYS 14 HZ2 LYS 14 -14.151 0.189 -2.629 13 HZ1 LYS 14 HZ3 LYS 14 -12.929 1.201 -2.044 No H/Q in entry = 13 In of MODEL 30 1 H LEU 15 H LEU 15 -8.954 3.090 -0.761 2 HA LEU 15 HA LEU 15 -6.359 2.341 -0.421 3 HB2 LEU 15 HB2 LEU 15 -8.873 1.807 1.004 4 HB3 LEU 15 HB3 LEU 15 -7.595 0.653 1.334 5 HG LEU 15 HG LEU 15 -7.173 3.622 1.585 6 HD13 LEU 15 HD11 LEU 15 -8.995 3.061 3.063 7 HD12 LEU 15 HD12 LEU 15 -7.528 3.316 4.007 8 HD11 LEU 15 HD13 LEU 15 -8.100 1.678 3.693 9 HD21 LEU 15 HD21 LEU 15 -5.625 1.171 2.150 10 HD23 LEU 15 HD22 LEU 15 -5.524 2.460 3.349 11 HD22 LEU 15 HD23 LEU 15 -5.077 2.778 1.673 No H/Q in entry = 11 In of MODEL 30 1 H LYS 16 H LYS 16 -5.298 1.013 -1.763 2 HA LYS 16 HA LYS 16 -6.220 -1.089 -3.238 3 HB2 LYS 16 HB2 LYS 16 -3.541 -0.507 -2.031 4 HB3 LYS 16 HB3 LYS 16 -3.795 -2.018 -2.894 5 HG2 LYS 16 HG2 LYS 16 -4.617 0.502 -4.229 6 HG3 LYS 16 HG3 LYS 16 -2.893 0.145 -4.102 7 HD2 LYS 16 HD2 LYS 16 -3.792 -2.241 -4.950 8 HD3 LYS 16 HD3 LYS 16 -5.000 -1.188 -5.688 9 HE2 LYS 16 HE2 LYS 16 -3.520 -0.282 -7.133 10 HE3 LYS 16 HE3 LYS 16 -2.201 -0.312 -5.963 11 HZ2 LYS 16 HZ1 LYS 16 -3.041 -2.359 -7.870 12 HZ1 LYS 16 HZ2 LYS 16 -2.435 -2.890 -6.383 13 HZ3 LYS 16 HZ3 LYS 16 -1.485 -1.910 -7.381 No H/Q in entry = 13 In of MODEL 30 1 HA PRO 17 HA PRO 17 -7.290 -4.385 -0.509 2 HB2 PRO 17 HB2 PRO 17 -6.583 -6.550 -2.019 3 HB3 PRO 17 HB3 PRO 17 -8.036 -5.588 -2.309 4 HG2 PRO 17 HG2 PRO 17 -5.377 -5.464 -3.678 5 HG3 PRO 17 HG3 PRO 17 -7.004 -5.387 -4.381 6 HD2 PRO 17 HD2 PRO 17 -5.511 -3.178 -3.993 7 HD3 PRO 17 HD3 PRO 17 -7.278 -3.161 -3.821 No H/Q in entry = 7 In of MODEL 30 1 H ALA 18 H ALA 18 -6.388 -5.625 1.072 2 HA ALA 18 HA ALA 18 -3.721 -5.309 1.772 3 HB3 ALA 18 HB1 ALA 18 -5.618 -7.504 2.599 4 HB1 ALA 18 HB2 ALA 18 -5.424 -5.936 3.383 5 HB2 ALA 18 HB3 ALA 18 -4.103 -7.104 3.407 No H/Q in entry = 5 In of MODEL 30 1 H GLY 19 H GLY 19 -1.968 -6.831 1.867 2 HA3 GLY 19 HA2 GLY 19 -0.740 -8.686 1.156 3 HA2 GLY 19 HA3 GLY 19 -2.108 -9.185 0.173 No H/Q in entry = 3 In of MODEL 30 1 H THR 20 H THR 20 -1.830 -6.068 -0.617 2 HA THR 20 HA THR 20 -0.251 -6.690 -2.988 3 HB THR 20 HB THR 20 -1.934 -4.264 -2.330 4 HG1 THR 20 HG1 THR 20 -2.461 -6.539 -3.936 5 HG22 THR 20 HG21 THR 20 -1.362 -4.935 -5.128 6 HG21 THR 20 HG22 THR 20 -0.001 -4.300 -4.203 7 HG23 THR 20 HG23 THR 20 -1.492 -3.366 -4.333 No H/Q in entry = 7 In of MODEL 30 1 H THR 21 H THR 21 1.853 -6.295 -2.928 2 HA THR 21 HA THR 21 3.171 -4.769 -0.995 3 HB THR 21 HB THR 21 4.439 -6.398 -2.147 4 HG1 THR 21 HG1 THR 21 6.180 -5.220 -2.788 5 HG23 THR 21 HG21 THR 21 4.183 -6.930 -4.272 6 HG22 THR 21 HG22 THR 21 4.697 -5.319 -4.776 7 HG21 THR 21 HG23 THR 21 2.997 -5.633 -4.424 No H/Q in entry = 7 In of MODEL 30 1 H CYS 22 H CYS 22 4.634 -2.874 -1.535 2 HA CYS 22 HA CYS 22 3.638 -1.054 -3.553 3 HB2 CYS 22 HB2 CYS 22 3.336 0.766 -1.772 4 HB3 CYS 22 HB3 CYS 22 2.064 -0.443 -1.911 No H/Q in entry = 4 In of MODEL 30 1 H TRP 23 H TRP 23 6.142 -2.400 -2.955 2 HA TRP 23 HA TRP 23 7.924 -0.265 -3.402 3 HB2 TRP 23 HB2 TRP 23 7.530 0.094 -0.968 4 HB3 TRP 23 HB3 TRP 23 8.163 -1.520 -0.660 5 HD1 TRP 23 HD1 TRP 23 9.494 1.577 -2.612 6 HE1 TRP 23 HE1 TRP 23 11.966 1.899 -1.974 7 HE3 TRP 23 HE3 TRP 23 10.011 -2.338 0.635 8 HZ2 TRP 23 HZ2 TRP 23 13.882 0.658 -0.314 9 HZ3 TRP 23 HZ3 TRP 23 12.196 -2.702 1.705 10 HH2 TRP 23 HH2 TRP 23 14.091 -1.234 1.239 No H/Q in entry = 10 In of MODEL 30 1 H ARG 24 H ARG 24 8.409 -1.715 -5.106 2 HA ARG 24 HA ARG 24 9.829 -4.166 -4.325 3 HB2 ARG 24 HB2 ARG 24 8.307 -3.335 -6.744 4 HB3 ARG 24 HB3 ARG 24 9.657 -4.438 -6.972 5 HG2 ARG 24 HG2 ARG 24 8.446 -5.692 -4.959 6 HG3 ARG 24 HG3 ARG 24 7.046 -4.875 -5.657 7 HD2 ARG 24 HD2 ARG 24 7.083 -6.133 -7.534 8 HD3 ARG 24 HD3 ARG 24 8.844 -6.203 -7.577 9 HE ARG 24 HE ARG 24 7.791 -7.745 -5.431 10 HH11 ARG 24 HH11 ARG 24 8.305 -7.773 -8.883 11 HH12 ARG 24 HH12 ARG 24 8.371 -9.500 -8.985 12 HH21 ARG 24 HH21 ARG 24 7.879 -10.017 -5.564 13 HH22 ARG 24 HH22 ARG 24 8.129 -10.775 -7.101 No H/Q in entry = 13 In of MODEL 30 1 H THR 25 H THR 25 11.970 -4.197 -4.399 2 HA THR 25 HA THR 25 13.425 -2.778 -6.449 3 HB THR 25 HB THR 25 13.983 -2.110 -3.556 4 HG1 THR 25 HG1 THR 25 12.594 -0.567 -3.730 5 HG21 THR 25 HG21 THR 25 15.159 -1.203 -6.145 6 HG23 THR 25 HG22 THR 25 15.968 -1.715 -4.664 7 HG22 THR 25 HG23 THR 25 15.162 -0.147 -4.733 No H/Q in entry = 7 In of MODEL 30 1 H SER 26 H SER 26 13.033 -5.534 -5.591 2 HA SER 26 HA SER 26 14.227 -7.451 -5.325 3 HB2 SER 26 HB2 SER 26 16.536 -5.642 -6.074 4 HB3 SER 26 HB3 SER 26 16.614 -7.403 -6.014 5 HG SER 26 HG SER 26 16.187 -6.821 -8.114 No H/Q in entry = 5 In of MODEL 30 1 H VAL 27 H VAL 27 13.781 -5.685 -3.033 2 HA VAL 27 HA VAL 27 16.068 -6.484 -1.354 3 HB VAL 27 HB VAL 27 15.256 -4.669 0.218 4 HG12 VAL 27 HG11 VAL 27 16.035 -3.288 -2.271 5 HG11 VAL 27 HG12 VAL 27 17.089 -4.601 -1.744 6 HG13 VAL 27 HG13 VAL 27 16.768 -3.241 -0.668 7 HG21 VAL 27 HG21 VAL 27 13.022 -4.385 -0.707 8 HG23 VAL 27 HG22 VAL 27 13.710 -3.831 -2.234 9 HG22 VAL 27 HG23 VAL 27 13.919 -2.867 -0.772 No H/Q in entry = 9 In of MODEL 30 1 H SER 28 H SER 28 12.565 -6.266 -1.583 2 HA SER 28 HA SER 28 12.109 -8.609 -0.113 3 HB2 SER 28 HB2 SER 28 12.851 -7.219 1.799 4 HB3 SER 28 HB3 SER 28 11.555 -6.075 1.450 5 HG SER 28 HG SER 28 11.204 -7.827 3.098 No H/Q in entry = 5 In of MODEL 30 1 H SER 29 H SER 29 9.623 -8.245 0.924 2 HA SER 29 HA SER 29 8.055 -7.025 -1.244 3 HB2 SER 29 HB2 SER 29 8.360 -9.699 -1.118 4 HB3 SER 29 HB3 SER 29 6.981 -9.514 -0.035 5 HG SER 29 HG SER 29 6.070 -8.198 -1.824 No H/Q in entry = 5 In of MODEL 30 1 H HIS 30 H HIS 30 7.628 -5.262 0.135 2 HA HIS 30 HA HIS 30 6.420 -5.656 2.710 3 HB2 HIS 30 HB2 HIS 30 6.879 -3.226 0.985 4 HB3 HIS 30 HB3 HIS 30 6.014 -3.139 2.516 5 HD1 HIS 30 HD1 HIS 30 7.500 -2.343 4.309 6 HD2 HIS 30 HD2 HIS 30 9.543 -4.696 1.561 7 HE1 HIS 30 HE1 HIS 30 9.871 -2.442 5.141 8 HE2 HIS 30 HE2 HIS 30 11.068 -3.943 3.509 No H/Q in entry = 8 In of MODEL 30 1 H TYR 31 H TYR 31 4.646 -7.026 2.072 2 HA TYR 31 HA TYR 31 2.625 -6.204 0.282 3 HB2 TYR 31 HB2 TYR 31 2.637 -8.188 2.556 4 HB3 TYR 31 HB3 TYR 31 1.231 -7.931 1.528 5 HD1 TYR 31 HD1 TYR 31 2.150 -7.796 -1.133 6 HD2 TYR 31 HD2 TYR 31 3.706 -10.160 2.043 7 HE1 TYR 31 HE1 TYR 31 3.051 -9.393 -2.771 8 HE2 TYR 31 HE2 TYR 31 4.613 -11.763 0.414 9 HH TYR 31 HH TYR 31 4.829 -11.093 -2.901 No H/Q in entry = 9 In of MODEL 30 1 H CYS 32 H CYS 32 0.711 -5.138 0.582 2 HA CYS 32 HA CYS 32 0.582 -3.322 2.797 3 HB2 CYS 32 HB2 CYS 32 -1.077 -3.805 0.348 4 HB3 CYS 32 HB3 CYS 32 -1.712 -2.798 1.644 No H/Q in entry = 4 In of MODEL 30 1 H THR 33 H THR 33 -1.498 -3.020 4.018 2 HA THR 33 HA THR 33 -2.502 -5.649 4.878 3 HB THR 33 HB THR 33 -2.817 -4.766 7.055 4 HG1 THR 33 HG1 THR 33 -2.265 -2.206 5.967 5 HG21 THR 33 HG21 THR 33 -0.239 -3.818 5.867 6 HG23 THR 33 HG22 THR 33 -0.538 -5.210 6.909 7 HG22 THR 33 HG23 THR 33 -0.621 -3.577 7.572 No H/Q in entry = 7 In of MODEL 30 1 H GLY 34 H GLY 34 -3.452 -3.460 2.804 2 HA3 GLY 34 HA2 GLY 34 -5.461 -2.655 2.037 3 HA2 GLY 34 HA3 GLY 34 -6.133 -4.109 2.758 No H/Q in entry = 3 In of MODEL 30 1 H ARG 35 H ARG 35 -4.699 -1.157 4.151 2 HA ARG 35 HA ARG 35 -7.261 -0.408 5.283 3 HB2 ARG 35 HB2 ARG 35 -4.899 -1.181 6.994 4 HB3 ARG 35 HB3 ARG 35 -6.263 -0.247 7.592 5 HG2 ARG 35 HG2 ARG 35 -7.663 -2.248 6.662 6 HG3 ARG 35 HG3 ARG 35 -6.130 -3.113 6.797 7 HD2 ARG 35 HD2 ARG 35 -6.827 -3.504 8.903 8 HD3 ARG 35 HD3 ARG 35 -6.208 -1.879 9.196 9 HE ARG 35 HE ARG 35 -8.343 -1.240 9.643 10 HH11 ARG 35 HH11 ARG 35 -8.472 -4.042 7.566 11 HH12 ARG 35 HH12 ARG 35 -10.201 -4.137 7.594 12 HH21 ARG 35 HH21 ARG 35 -10.617 -1.365 9.681 13 HH22 ARG 35 HH22 ARG 35 -11.419 -2.618 8.794 No H/Q in entry = 13 In of MODEL 30 1 H SER 36 H SER 36 -3.781 0.235 5.221 2 HA SER 36 HA SER 36 -4.390 3.083 4.854 3 HB2 SER 36 HB2 SER 36 -3.763 2.852 7.189 4 HB3 SER 36 HB3 SER 36 -2.315 1.949 6.745 5 HG SER 36 HG SER 36 -2.341 4.435 7.146 No H/Q in entry = 5 In of MODEL 30 1 H CYS 37 H CYS 37 -2.788 4.278 3.714 2 HA CYS 37 HA CYS 37 -1.527 2.793 1.640 3 HB2 CYS 37 HB2 CYS 37 -2.281 5.468 2.066 4 HB3 CYS 37 HB3 CYS 37 -0.536 5.499 1.839 No H/Q in entry = 4 In of MODEL 30 1 H GLU 38 H GLU 38 -0.505 3.986 4.720 2 HA GLU 38 HA GLU 38 2.254 4.184 4.327 3 HB2 GLU 38 HB2 GLU 38 0.520 3.642 6.705 4 HB3 GLU 38 HB3 GLU 38 2.264 3.477 6.858 5 HG2 GLU 38 HG2 GLU 38 2.077 5.893 5.647 6 HG3 GLU 38 HG3 GLU 38 0.605 5.881 6.617 No H/Q in entry = 6 In of MODEL 30 1 H CYS 39 H CYS 39 3.395 2.631 3.347 2 HA CYS 39 HA CYS 39 2.822 -0.120 3.430 3 HB2 CYS 39 HB2 CYS 39 5.434 1.266 2.795 4 HB3 CYS 39 HB3 CYS 39 5.059 -0.414 2.428 No H/Q in entry = 4 In of MODEL 30 1 HA PRO 40 HA PRO 40 4.149 -0.838 7.691 2 HB2 PRO 40 HB2 PRO 40 3.957 -3.636 6.679 3 HB3 PRO 40 HB3 PRO 40 3.299 -2.926 8.158 4 HG2 PRO 40 HG2 PRO 40 1.713 -3.453 6.088 5 HG3 PRO 40 HG3 PRO 40 1.487 -1.984 7.056 6 HD2 PRO 40 HD2 PRO 40 2.692 -2.303 4.344 7 HD3 PRO 40 HD3 PRO 40 1.703 -0.979 4.993 No H/Q in entry = 7 In of MODEL 30 1 H SER 41 H SER 41 5.981 -1.827 8.714 2 HA SER 41 HA SER 41 8.257 -2.098 6.889 3 HB2 SER 41 HB2 SER 41 7.978 -1.332 9.775 4 HB3 SER 41 HB3 SER 41 9.518 -1.954 9.184 5 HG SER 41 HG SER 41 8.119 0.355 8.342 No H/Q in entry = 5 In of MODEL 30 1 H TYR 42 H TYR 42 6.348 -4.252 7.266 2 HA TYR 42 HA TYR 42 8.245 -6.329 8.004 3 HB2 TYR 42 HB2 TYR 42 6.457 -7.496 9.372 4 HB3 TYR 42 HB3 TYR 42 7.173 -6.068 10.112 5 HD1 TYR 42 HD1 TYR 42 4.221 -7.166 8.122 6 HD2 TYR 42 HD2 TYR 42 5.801 -4.354 10.896 7 HE1 TYR 42 HE1 TYR 42 1.978 -6.204 8.416 8 HE2 TYR 42 HE2 TYR 42 3.561 -3.385 11.199 9 HH TYR 42 HH TYR 42 1.227 -4.021 10.924 No H/Q in entry = 9 In of MODEL 30 1 HA PRO 43 HA PRO 43 6.408 -8.384 4.563 2 HB2 PRO 43 HB2 PRO 43 6.832 -10.987 5.202 3 HB3 PRO 43 HB3 PRO 43 8.130 -9.902 4.688 4 HG2 PRO 43 HG2 PRO 43 7.351 -10.748 7.453 5 HG3 PRO 43 HG3 PRO 43 8.969 -10.599 6.742 6 HD2 PRO 43 HD2 PRO 43 7.911 -8.706 8.363 7 HD3 PRO 43 HD3 PRO 43 9.028 -8.314 7.040 No H/Q in entry = 7 In of MODEL 30 1 H GLY 44 H GLY 44 4.414 -9.022 3.958 2 HA3 GLY 44 HA2 GLY 44 2.352 -9.263 5.899 3 HA2 GLY 44 HA3 GLY 44 2.177 -9.513 4.168 No H/Q in entry = 3 In of MODEL 31 1 H1 ALA 1 H3 ALA 1 -12.842 14.260 8.381 2 H2 ALA 1 H2 ALA 1 -13.679 15.380 7.387 3 H3 ALA 1 H1 ALA 1 -14.555 14.321 8.415 4 HA ALA 1 HA ALA 1 -13.829 12.449 7.188 5 HB1 ALA 1 HB1 ALA 1 -15.861 13.781 6.528 6 HB2 ALA 1 HB2 ALA 1 -15.159 12.783 5.254 7 HB3 ALA 1 HB3 ALA 1 -14.870 14.523 5.272 No H/Q in entry = 7 In of MODEL 31 1 H MET 2 H MET 2 -13.313 12.204 4.569 2 HA MET 2 HA MET 2 -10.862 13.653 3.946 3 HB2 MET 2 HB2 MET 2 -11.015 10.727 4.560 4 HB3 MET 2 HB3 MET 2 -9.861 11.297 3.362 5 HG2 MET 2 HG2 MET 2 -8.505 11.485 5.131 6 HG3 MET 2 HG3 MET 2 -9.348 13.015 5.368 7 HE2 MET 2 HE1 MET 2 -8.710 10.041 8.436 8 HE1 MET 2 HE2 MET 2 -7.788 10.548 7.020 9 HE3 MET 2 HE3 MET 2 -8.970 9.246 6.883 No H/Q in entry = 9 In of MODEL 31 1 H ASP 3 H ASP 3 -10.024 12.991 1.740 2 HA ASP 3 HA ASP 3 -12.185 12.079 -0.025 3 HB2 ASP 3 HB2 ASP 3 -11.711 14.706 0.183 4 HB3 ASP 3 HB3 ASP 3 -10.476 14.305 -1.007 No H/Q in entry = 4 In of MODEL 31 1 H CYS 4 H CYS 4 -11.344 10.220 -0.755 2 HA CYS 4 HA CYS 4 -9.980 8.761 -1.842 3 HB2 CYS 4 HB2 CYS 4 -9.083 11.393 -2.966 4 HB3 CYS 4 HB3 CYS 4 -8.220 9.919 -3.391 No H/Q in entry = 4 In of MODEL 31 1 H THR 5 H THR 5 -8.670 7.599 -0.605 2 HA THR 5 HA THR 5 -6.761 8.743 1.166 3 HB THR 5 HB THR 5 -6.680 5.863 0.340 4 HG1 THR 5 HG1 THR 5 -8.460 5.444 1.598 5 HG21 THR 5 HG21 THR 5 -5.201 6.916 2.155 6 HG23 THR 5 HG22 THR 5 -6.041 5.408 2.515 7 HG22 THR 5 HG23 THR 5 -6.672 6.937 3.127 No H/Q in entry = 7 In of MODEL 31 1 H THR 6 H THR 6 -5.078 9.808 0.297 2 HA THR 6 HA THR 6 -3.732 8.817 -2.064 3 HB THR 6 HB THR 6 -2.167 10.851 -1.308 4 HG1 THR 6 HG1 THR 6 -2.985 11.940 0.263 5 HG23 THR 6 HG21 THR 6 -3.030 11.767 -3.118 6 HG22 THR 6 HG22 THR 6 -4.529 12.116 -2.257 7 HG21 THR 6 HG23 THR 6 -4.328 10.574 -3.089 No H/Q in entry = 7 In of MODEL 31 1 H GLY 7 H GLY 7 -1.414 8.436 -2.130 2 HA3 GLY 7 HA2 GLY 7 0.529 8.245 -0.407 3 HA2 GLY 7 HA3 GLY 7 -0.532 7.033 0.294 No H/Q in entry = 3 In of MODEL 31 1 HA PRO 8 HA PRO 8 2.211 4.977 -2.864 2 HB2 PRO 8 HB2 PRO 8 3.230 3.071 -1.250 3 HB3 PRO 8 HB3 PRO 8 3.925 4.693 -1.350 4 HG2 PRO 8 HG2 PRO 8 2.083 3.545 0.711 5 HG3 PRO 8 HG3 PRO 8 3.512 4.571 0.934 6 HD2 PRO 8 HD2 PRO 8 0.960 5.527 0.998 7 HD3 PRO 8 HD3 PRO 8 2.351 6.500 0.481 No H/Q in entry = 7 In of MODEL 31 1 H CYS 9 H CYS 9 0.360 3.379 -0.267 2 HA CYS 9 HA CYS 9 -0.326 1.181 -2.029 3 HB2 CYS 9 HB2 CYS 9 0.196 0.731 0.329 4 HB3 CYS 9 HB3 CYS 9 -1.158 1.740 0.826 No H/Q in entry = 4 In of MODEL 31 1 H CYS 10 H CYS 10 -1.325 3.167 -3.329 2 HA CYS 10 HA CYS 10 -4.214 3.023 -2.829 3 HB2 CYS 10 HB2 CYS 10 -3.013 5.581 -3.839 4 HB3 CYS 10 HB3 CYS 10 -4.567 5.317 -3.057 No H/Q in entry = 4 In of MODEL 31 1 H ARG 11 H ARG 11 -5.411 2.647 -4.613 2 HA ARG 11 HA ARG 11 -4.185 1.812 -6.994 3 HB2 ARG 11 HB2 ARG 11 -6.528 1.252 -6.022 4 HB3 ARG 11 HB3 ARG 11 -7.051 2.690 -6.888 5 HG2 ARG 11 HG2 ARG 11 -5.468 0.761 -8.451 6 HG3 ARG 11 HG3 ARG 11 -7.066 0.218 -7.936 7 HD2 ARG 11 HD2 ARG 11 -7.753 1.256 -9.810 8 HD3 ARG 11 HD3 ARG 11 -7.643 2.709 -8.818 9 HE ARG 11 HE ARG 11 -5.864 3.393 -10.083 10 HH11 ARG 11 HH11 ARG 11 -6.406 -0.007 -10.654 11 HH12 ARG 11 HH12 ARG 11 -5.260 -0.100 -11.949 12 HH21 ARG 11 HH21 ARG 11 -4.357 3.273 -11.786 13 HH22 ARG 11 HH22 ARG 11 -4.096 1.762 -12.592 No H/Q in entry = 13 In of MODEL 31 1 H GLN 12 H GLN 12 -5.571 4.862 -6.023 2 HA GLN 12 HA GLN 12 -4.140 6.533 -7.609 3 HB2 GLN 12 HB2 GLN 12 -6.199 5.151 -9.171 4 HB3 GLN 12 HB3 GLN 12 -6.305 6.902 -9.286 5 HG2 GLN 12 HG2 GLN 12 -3.611 6.395 -9.593 6 HG3 GLN 12 HG3 GLN 12 -4.390 5.071 -10.458 7 HE21 GLN 12 HE21 GLN 12 -2.974 7.791 -11.079 8 HE22 GLN 12 HE22 GLN 12 -3.954 8.434 -12.348 No H/Q in entry = 8 In of MODEL 31 1 H CYS 13 H CYS 13 -7.248 5.755 -6.259 2 HA CYS 13 HA CYS 13 -7.393 8.353 -5.005 3 HB2 CYS 13 HB2 CYS 13 -8.658 8.135 -7.423 4 HB3 CYS 13 HB3 CYS 13 -9.949 7.700 -6.308 No H/Q in entry = 4 In of MODEL 31 1 H LYS 14 H LYS 14 -7.185 5.472 -4.293 2 HA LYS 14 HA LYS 14 -8.882 5.495 -2.041 3 HB2 LYS 14 HB2 LYS 14 -10.442 4.886 -4.031 4 HB3 LYS 14 HB3 LYS 14 -9.649 3.318 -3.962 5 HG2 LYS 14 HG2 LYS 14 -10.518 2.827 -1.868 6 HG3 LYS 14 HG3 LYS 14 -10.858 4.520 -1.505 7 HD2 LYS 14 HD2 LYS 14 -12.248 3.378 -3.849 8 HD3 LYS 14 HD3 LYS 14 -12.740 2.760 -2.271 9 HE2 LYS 14 HE2 LYS 14 -14.100 4.679 -2.976 10 HE3 LYS 14 HE3 LYS 14 -13.196 5.013 -1.500 11 HZ2 LYS 14 HZ1 LYS 14 -13.195 6.817 -3.227 12 HZ1 LYS 14 HZ2 LYS 14 -12.224 5.813 -4.181 13 HZ3 LYS 14 HZ3 LYS 14 -11.669 6.341 -2.673 No H/Q in entry = 13 In of MODEL 31 1 H LEU 15 H LEU 15 -8.825 3.308 -0.894 2 HA LEU 15 HA LEU 15 -6.159 2.516 -0.566 3 HB2 LEU 15 HB2 LEU 15 -8.762 1.278 0.294 4 HB3 LEU 15 HB3 LEU 15 -7.215 0.562 0.703 5 HG LEU 15 HG LEU 15 -8.054 3.356 1.475 6 HD11 LEU 15 HD11 LEU 15 -8.454 0.725 2.758 7 HD13 LEU 15 HD12 LEU 15 -9.407 2.205 2.875 8 HD12 LEU 15 HD13 LEU 15 -7.913 2.042 3.799 9 HD21 LEU 15 HD21 LEU 15 -5.713 1.656 2.326 10 HD23 LEU 15 HD22 LEU 15 -6.120 3.247 2.968 11 HD22 LEU 15 HD23 LEU 15 -5.642 3.074 1.280 No H/Q in entry = 11 In of MODEL 31 1 H LYS 16 H LYS 16 -4.955 0.861 -1.351 2 HA LYS 16 HA LYS 16 -5.767 -0.348 -3.806 3 HB2 LYS 16 HB2 LYS 16 -3.329 -0.127 -2.227 4 HB3 LYS 16 HB3 LYS 16 -3.510 -1.724 -2.939 5 HG2 LYS 16 HG2 LYS 16 -3.543 -0.858 -5.127 6 HG3 LYS 16 HG3 LYS 16 -3.785 0.792 -4.552 7 HD2 LYS 16 HD2 LYS 16 -1.552 0.776 -3.557 8 HD3 LYS 16 HD3 LYS 16 -1.311 -0.880 -4.118 9 HE2 LYS 16 HE2 LYS 16 -2.069 1.180 -6.120 10 HE3 LYS 16 HE3 LYS 16 -0.425 1.210 -5.485 11 HZ3 LYS 16 HZ1 LYS 16 -0.481 -0.125 -7.451 12 HZ2 LYS 16 HZ2 LYS 16 -1.757 -1.062 -6.856 13 HZ1 LYS 16 HZ3 LYS 16 -0.232 -1.151 -6.129 No H/Q in entry = 13 In of MODEL 31 1 HA PRO 17 HA PRO 17 -7.651 -4.115 -2.528 2 HB2 PRO 17 HB2 PRO 17 -6.344 -5.949 -4.136 3 HB3 PRO 17 HB3 PRO 17 -7.713 -4.955 -4.644 4 HG2 PRO 17 HG2 PRO 17 -4.791 -4.539 -5.104 5 HG3 PRO 17 HG3 PRO 17 -6.153 -4.253 -6.203 6 HD2 PRO 17 HD2 PRO 17 -4.938 -2.236 -4.918 7 HD3 PRO 17 HD3 PRO 17 -6.690 -2.228 -5.211 No H/Q in entry = 7 In of MODEL 31 1 H ALA 18 H ALA 18 -7.330 -5.285 -0.752 2 HA ALA 18 HA ALA 18 -4.972 -5.449 0.664 3 HB1 ALA 18 HB1 ALA 18 -7.477 -6.098 1.243 4 HB3 ALA 18 HB2 ALA 18 -6.112 -6.721 2.170 5 HB2 ALA 18 HB3 ALA 18 -6.863 -7.721 0.927 No H/Q in entry = 5 In of MODEL 31 1 H GLY 19 H GLY 19 -3.105 -6.385 0.183 2 HA3 GLY 19 HA2 GLY 19 -1.923 -8.507 -0.052 3 HA2 GLY 19 HA3 GLY 19 -3.164 -8.996 -1.196 No H/Q in entry = 3 In of MODEL 31 1 H THR 20 H THR 20 -1.988 -5.752 -1.349 2 HA THR 20 HA THR 20 -0.503 -6.444 -3.796 3 HB THR 20 HB THR 20 -1.893 -3.854 -3.080 4 HG1 THR 20 HG1 THR 20 -2.555 -5.816 -5.017 5 HG22 THR 20 HG21 THR 20 -0.922 -4.532 -5.814 6 HG21 THR 20 HG22 THR 20 0.172 -3.796 -4.642 7 HG23 THR 20 HG23 THR 20 -1.308 -2.960 -5.113 No H/Q in entry = 7 In of MODEL 31 1 H THR 21 H THR 21 1.622 -6.322 -3.570 2 HA THR 21 HA THR 21 2.948 -5.191 -1.382 3 HB THR 21 HB THR 21 4.084 -6.870 -2.606 4 HG1 THR 21 HG1 THR 21 5.373 -4.458 -3.341 5 HG23 THR 21 HG21 THR 21 3.982 -7.137 -4.794 6 HG22 THR 21 HG22 THR 21 4.733 -5.565 -5.064 7 HG21 THR 21 HG23 THR 21 2.982 -5.688 -4.890 No H/Q in entry = 7 In of MODEL 31 1 H CYS 22 H CYS 22 4.111 -3.294 -1.108 2 HA CYS 22 HA CYS 22 3.133 -1.040 -2.639 3 HB2 CYS 22 HB2 CYS 22 4.980 -1.180 -0.248 4 HB3 CYS 22 HB3 CYS 22 4.388 0.312 -0.970 No H/Q in entry = 4 In of MODEL 31 1 H TRP 23 H TRP 23 6.411 -1.941 -1.556 2 HA TRP 23 HA TRP 23 7.455 -0.782 -4.049 3 HB2 TRP 23 HB2 TRP 23 8.289 0.248 -1.974 4 HB3 TRP 23 HB3 TRP 23 8.883 -1.319 -1.435 5 HD1 TRP 23 HD1 TRP 23 9.367 0.621 -4.776 6 HE1 TRP 23 HE1 TRP 23 11.886 0.655 -5.303 7 HE3 TRP 23 HE3 TRP 23 11.092 -1.877 -0.661 8 HZ2 TRP 23 HZ2 TRP 23 14.286 -0.257 -4.130 9 HZ3 TRP 23 HZ3 TRP 23 13.513 -2.255 -0.440 10 HH2 TRP 23 HH2 TRP 23 15.076 -1.461 -2.140 No H/Q in entry = 10 In of MODEL 31 1 H ARG 24 H ARG 24 8.955 -1.903 -5.295 2 HA ARG 24 HA ARG 24 9.079 -4.796 -4.757 3 HB2 ARG 24 HB2 ARG 24 8.761 -3.211 -7.257 4 HB3 ARG 24 HB3 ARG 24 9.672 -4.711 -7.355 5 HG2 ARG 24 HG2 ARG 24 7.797 -5.974 -6.561 6 HG3 ARG 24 HG3 ARG 24 6.885 -4.498 -6.240 7 HD2 ARG 24 HD2 ARG 24 7.236 -4.019 -8.757 8 HD3 ARG 24 HD3 ARG 24 7.615 -5.737 -8.868 9 HE ARG 24 HE ARG 24 5.257 -5.716 -7.550 10 HH11 ARG 24 HH11 ARG 24 6.332 -4.245 -10.526 11 HH12 ARG 24 HH12 ARG 24 4.766 -4.300 -11.265 12 HH21 ARG 24 HH21 ARG 24 3.198 -5.790 -8.519 13 HH22 ARG 24 HH22 ARG 24 2.987 -5.176 -10.126 No H/Q in entry = 13 In of MODEL 31 1 H THR 25 H THR 25 11.017 -5.876 -4.917 2 HA THR 25 HA THR 25 13.393 -4.835 -5.984 3 HB THR 25 HB THR 25 13.453 -3.225 -4.242 4 HG1 THR 25 HG1 THR 25 15.036 -5.374 -3.297 5 HG22 THR 25 HG21 THR 25 13.525 -4.198 -1.800 6 HG21 THR 25 HG22 THR 25 12.482 -5.429 -2.513 7 HG23 THR 25 HG23 THR 25 12.007 -3.731 -2.565 No H/Q in entry = 7 In of MODEL 31 1 H SER 26 H SER 26 15.302 -6.165 -5.411 2 HA SER 26 HA SER 26 14.467 -8.924 -4.998 3 HB2 SER 26 HB2 SER 26 16.060 -8.028 -6.871 4 HB3 SER 26 HB3 SER 26 17.289 -8.106 -5.609 5 HG SER 26 HG SER 26 16.173 -10.109 -7.048 No H/Q in entry = 5 In of MODEL 31 1 H VAL 27 H VAL 27 14.180 -7.683 -2.662 2 HA VAL 27 HA VAL 27 16.196 -8.958 -1.015 3 HB VAL 27 HB VAL 27 15.593 -6.034 -0.586 4 HG13 VAL 27 HG11 VAL 27 16.939 -6.111 1.246 5 HG12 VAL 27 HG12 VAL 27 17.935 -7.414 0.598 6 HG11 VAL 27 HG13 VAL 27 16.347 -7.772 1.275 7 HG22 VAL 27 HG21 VAL 27 16.871 -6.210 -2.613 8 HG21 VAL 27 HG22 VAL 27 17.999 -7.334 -1.855 9 HG23 VAL 27 HG23 VAL 27 17.937 -5.653 -1.324 No H/Q in entry = 9 In of MODEL 31 1 H SER 28 H SER 28 13.320 -6.898 -1.067 2 HA SER 28 HA SER 28 11.951 -8.703 0.721 3 HB2 SER 28 HB2 SER 28 12.844 -5.974 1.591 4 HB3 SER 28 HB3 SER 28 11.333 -6.638 2.211 5 HG SER 28 HG SER 28 13.900 -7.273 2.853 No H/Q in entry = 5 In of MODEL 31 1 H SER 29 H SER 29 9.717 -7.539 1.328 2 HA SER 29 HA SER 29 8.720 -5.899 -0.850 3 HB2 SER 29 HB2 SER 29 8.544 -8.301 -1.615 4 HB3 SER 29 HB3 SER 29 7.416 -8.568 -0.286 5 HG SER 29 HG SER 29 6.492 -8.004 -2.407 No H/Q in entry = 5 In of MODEL 31 1 H HIS 30 H HIS 30 6.814 -4.812 -0.360 2 HA HIS 30 HA HIS 30 5.990 -5.004 2.459 3 HB2 HIS 30 HB2 HIS 30 6.036 -2.687 0.531 4 HB3 HIS 30 HB3 HIS 30 5.113 -2.636 2.030 5 HD1 HIS 30 HD1 HIS 30 6.384 -2.175 4.165 6 HD2 HIS 30 HD2 HIS 30 8.875 -2.805 0.900 7 HE1 HIS 30 HE1 HIS 30 8.690 -1.555 4.950 8 HE2 HIS 30 HE2 HIS 30 10.194 -2.027 2.984 No H/Q in entry = 8 In of MODEL 31 1 H TYR 31 H TYR 31 4.518 -6.730 1.943 2 HA TYR 31 HA TYR 31 2.416 -6.437 0.068 3 HB2 TYR 31 HB2 TYR 31 2.995 -8.299 2.333 4 HB3 TYR 31 HB3 TYR 31 1.372 -8.277 1.650 5 HD1 TYR 31 HD1 TYR 31 4.470 -9.838 1.466 6 HD2 TYR 31 HD2 TYR 31 1.376 -8.338 -1.040 7 HE1 TYR 31 HE1 TYR 31 5.218 -11.331 -0.340 8 HE2 TYR 31 HE2 TYR 31 2.115 -9.827 -2.853 9 HH TYR 31 HH TYR 31 3.362 -11.897 -3.144 No H/Q in entry = 9 In of MODEL 31 1 H CYS 32 H CYS 32 0.886 -4.938 0.190 2 HA CYS 32 HA CYS 32 0.157 -3.654 2.632 3 HB2 CYS 32 HB2 CYS 32 0.042 -2.855 0.091 4 HB3 CYS 32 HB3 CYS 32 -1.603 -3.464 0.236 No H/Q in entry = 4 In of MODEL 31 1 H THR 33 H THR 33 -1.778 -3.770 3.778 2 HA THR 33 HA THR 33 -3.155 -6.335 3.533 3 HB THR 33 HB THR 33 -2.370 -5.913 5.735 4 HG1 THR 33 HG1 THR 33 -5.108 -5.190 5.764 5 HG22 THR 33 HG21 THR 33 -3.132 -3.930 7.039 6 HG21 THR 33 HG22 THR 33 -3.685 -3.221 5.523 7 HG23 THR 33 HG23 THR 33 -1.973 -3.574 5.758 No H/Q in entry = 7 In of MODEL 31 1 H GLY 34 H GLY 34 -3.604 -3.647 1.974 2 HA3 GLY 34 HA2 GLY 34 -5.392 -2.509 1.091 3 HA2 GLY 34 HA3 GLY 34 -6.265 -4.015 1.328 No H/Q in entry = 3 In of MODEL 31 1 H ARG 35 H ARG 35 -4.931 -2.334 4.060 2 HA ARG 35 HA ARG 35 -7.665 -1.665 4.910 3 HB2 ARG 35 HB2 ARG 35 -6.091 -3.253 6.254 4 HB3 ARG 35 HB3 ARG 35 -5.315 -1.763 6.771 5 HG2 ARG 35 HG2 ARG 35 -7.476 -0.964 7.636 6 HG3 ARG 35 HG3 ARG 35 -8.207 -2.501 7.170 7 HD2 ARG 35 HD2 ARG 35 -7.212 -3.645 8.863 8 HD3 ARG 35 HD3 ARG 35 -5.773 -2.626 8.850 9 HE ARG 35 HE ARG 35 -6.742 -1.310 10.445 10 HH11 ARG 35 HH11 ARG 35 -9.225 -3.249 8.945 11 HH12 ARG 35 HH12 ARG 35 -10.458 -2.753 10.055 12 HH21 ARG 35 HH21 ARG 35 -8.362 -0.657 11.907 13 HH22 ARG 35 HH22 ARG 35 -9.968 -1.282 11.737 No H/Q in entry = 13 In of MODEL 31 1 H SER 36 H SER 36 -4.422 -0.400 4.505 2 HA SER 36 HA SER 36 -5.494 2.307 4.613 3 HB2 SER 36 HB2 SER 36 -3.497 3.003 6.044 4 HB3 SER 36 HB3 SER 36 -4.780 2.119 6.871 5 HG SER 36 HG SER 36 -2.198 1.288 6.176 No H/Q in entry = 5 In of MODEL 31 1 H CYS 37 H CYS 37 -4.204 3.855 3.529 2 HA CYS 37 HA CYS 37 -2.736 2.791 1.329 3 HB2 CYS 37 HB2 CYS 37 -3.722 5.425 2.182 4 HB3 CYS 37 HB3 CYS 37 -2.217 5.480 1.270 No H/Q in entry = 4 In of MODEL 31 1 H GLU 38 H GLU 38 -1.886 3.910 4.475 2 HA GLU 38 HA GLU 38 0.873 4.457 3.827 3 HB2 GLU 38 HB2 GLU 38 -0.808 4.533 6.283 4 HB3 GLU 38 HB3 GLU 38 0.928 4.349 6.491 5 HG2 GLU 38 HG2 GLU 38 1.151 6.383 4.970 6 HG3 GLU 38 HG3 GLU 38 -0.574 6.622 5.243 No H/Q in entry = 6 In of MODEL 31 1 H CYS 39 H CYS 39 1.993 2.712 3.161 2 HA CYS 39 HA CYS 39 1.595 0.068 3.972 3 HB2 CYS 39 HB2 CYS 39 4.230 1.221 3.051 4 HB3 CYS 39 HB3 CYS 39 3.668 -0.439 2.883 No H/Q in entry = 4 In of MODEL 31 1 HA PRO 40 HA PRO 40 3.439 -0.148 7.976 2 HB2 PRO 40 HB2 PRO 40 4.251 -2.733 8.027 3 HB3 PRO 40 HB3 PRO 40 2.550 -2.264 8.129 4 HG2 PRO 40 HG2 PRO 40 4.110 -3.226 5.762 5 HG3 PRO 40 HG3 PRO 40 2.474 -3.674 6.281 6 HD2 PRO 40 HD2 PRO 40 2.940 -1.887 4.297 7 HD3 PRO 40 HD3 PRO 40 1.531 -1.779 5.371 No H/Q in entry = 7 In of MODEL 31 1 H SER 41 H SER 41 5.510 -1.026 9.069 2 HA SER 41 HA SER 41 7.762 -0.003 7.543 3 HB2 SER 41 HB2 SER 41 8.960 0.013 9.648 4 HB3 SER 41 HB3 SER 41 7.361 0.712 9.903 5 HG SER 41 HG SER 41 6.749 -1.484 10.591 No H/Q in entry = 5 In of MODEL 31 1 H TYR 42 H TYR 42 6.574 -3.023 8.835 2 HA TYR 42 HA TYR 42 9.041 -4.430 8.248 3 HB2 TYR 42 HB2 TYR 42 7.816 -6.425 9.056 4 HB3 TYR 42 HB3 TYR 42 7.783 -5.102 10.217 5 HD1 TYR 42 HD1 TYR 42 5.772 -6.836 7.629 6 HD2 TYR 42 HD2 TYR 42 5.737 -4.210 10.976 7 HE1 TYR 42 HE1 TYR 42 3.318 -6.973 7.703 8 HE2 TYR 42 HE2 TYR 42 3.283 -4.340 11.060 9 HH TYR 42 HH TYR 42 1.503 -6.652 9.319 No H/Q in entry = 9 In of MODEL 31 1 HA PRO 43 HA PRO 43 8.270 -5.651 4.091 2 HB2 PRO 43 HB2 PRO 43 8.938 -8.412 4.979 3 HB3 PRO 43 HB3 PRO 43 9.623 -7.459 3.659 4 HG2 PRO 43 HG2 PRO 43 10.980 -7.815 5.921 5 HG3 PRO 43 HG3 PRO 43 11.017 -6.258 5.072 6 HD2 PRO 43 HD2 PRO 43 9.538 -7.036 7.546 7 HD3 PRO 43 HD3 PRO 43 10.303 -5.490 7.126 No H/Q in entry = 7 In of MODEL 31 1 H GLY 44 H GLY 44 7.345 -8.386 6.163 2 HA3 GLY 44 HA2 GLY 44 4.556 -8.106 5.498 3 HA2 GLY 44 HA3 GLY 44 5.328 -9.462 4.690 No H/Q in entry = 3 In of MODEL 32 1 H1 ALA 1 H3 ALA 1 -12.604 15.516 6.718 2 H2 ALA 1 H2 ALA 1 -14.152 15.378 7.446 3 H3 ALA 1 H1 ALA 1 -13.079 14.039 7.447 4 HA ALA 1 HA ALA 1 -14.751 13.709 5.839 5 HB2 ALA 1 HB1 ALA 1 -15.474 15.267 4.368 6 HB3 ALA 1 HB2 ALA 1 -13.876 15.985 4.172 7 HB1 ALA 1 HB3 ALA 1 -14.849 16.374 5.591 No H/Q in entry = 7 In of MODEL 32 1 H MET 2 H MET 2 -14.291 12.622 3.883 2 HA MET 2 HA MET 2 -11.584 11.772 3.639 3 HB2 MET 2 HB2 MET 2 -13.935 10.609 3.056 4 HB3 MET 2 HB3 MET 2 -13.499 11.180 1.452 5 HG2 MET 2 HG2 MET 2 -11.177 10.047 2.191 6 HG3 MET 2 HG3 MET 2 -12.313 9.048 3.095 7 HE3 MET 2 HE1 MET 2 -10.331 8.512 -0.034 8 HE2 MET 2 HE2 MET 2 -11.207 6.981 -0.053 9 HE1 MET 2 HE3 MET 2 -10.603 7.632 1.470 No H/Q in entry = 9 In of MODEL 32 1 H ASP 3 H ASP 3 -10.378 11.774 1.576 2 HA ASP 3 HA ASP 3 -10.984 13.797 -0.371 3 HB2 ASP 3 HB2 ASP 3 -8.927 15.126 0.022 4 HB3 ASP 3 HB3 ASP 3 -10.066 15.232 1.361 No H/Q in entry = 4 In of MODEL 32 1 H CYS 4 H CYS 4 -10.513 10.982 -0.409 2 HA CYS 4 HA CYS 4 -9.413 9.409 -1.628 3 HB2 CYS 4 HB2 CYS 4 -8.464 11.899 -3.044 4 HB3 CYS 4 HB3 CYS 4 -8.042 10.279 -3.586 No H/Q in entry = 4 In of MODEL 32 1 H THR 5 H THR 5 -7.965 8.278 -0.515 2 HA THR 5 HA THR 5 -5.760 9.382 0.849 3 HB THR 5 HB THR 5 -5.481 6.552 0.148 4 HG1 THR 5 HG1 THR 5 -7.880 7.475 1.339 5 HG23 THR 5 HG21 THR 5 -4.363 7.528 2.076 6 HG22 THR 5 HG22 THR 5 -5.473 6.244 2.555 7 HG21 THR 5 HG23 THR 5 -5.927 7.933 2.782 No H/Q in entry = 7 In of MODEL 32 1 H THR 6 H THR 6 -3.541 9.295 0.413 2 HA THR 6 HA THR 6 -2.823 8.715 -2.384 3 HB THR 6 HB THR 6 -1.296 10.628 -2.355 4 HG1 THR 6 HG1 THR 6 -2.397 11.203 0.192 5 HG21 THR 6 HG21 THR 6 -3.732 10.939 -2.987 6 HG23 THR 6 HG22 THR 6 -2.820 12.386 -2.556 7 HG22 THR 6 HG23 THR 6 -3.935 11.667 -1.393 No H/Q in entry = 7 In of MODEL 32 1 H GLY 7 H GLY 7 -1.150 7.381 -2.648 2 HA3 GLY 7 HA2 GLY 7 1.247 7.241 -1.433 3 HA2 GLY 7 HA3 GLY 7 0.221 6.371 -0.303 No H/Q in entry = 3 In of MODEL 32 1 HA PRO 8 HA PRO 8 1.678 3.360 -3.516 2 HB2 PRO 8 HB2 PRO 8 2.825 1.573 -1.876 3 HB3 PRO 8 HB3 PRO 8 3.672 3.035 -2.397 4 HG2 PRO 8 HG2 PRO 8 2.280 2.471 0.190 5 HG3 PRO 8 HG3 PRO 8 3.824 3.292 -0.094 6 HD2 PRO 8 HD2 PRO 8 1.451 4.594 0.374 7 HD3 PRO 8 HD3 PRO 8 2.813 5.300 -0.518 No H/Q in entry = 7 In of MODEL 32 1 H CYS 9 H CYS 9 0.359 2.539 -0.302 2 HA CYS 9 HA CYS 9 -0.820 0.106 -1.070 3 HB2 CYS 9 HB2 CYS 9 -0.768 1.789 1.275 4 HB3 CYS 9 HB3 CYS 9 -2.390 1.158 1.011 No H/Q in entry = 4 In of MODEL 32 1 H CYS 10 H CYS 10 -1.959 3.416 -1.241 2 HA CYS 10 HA CYS 10 -4.544 2.481 -2.266 3 HB2 CYS 10 HB2 CYS 10 -5.340 4.764 -1.913 4 HB3 CYS 10 HB3 CYS 10 -4.644 4.112 -0.435 No H/Q in entry = 4 In of MODEL 32 1 H ARG 11 H ARG 11 -5.314 3.098 -4.276 2 HA ARG 11 HA ARG 11 -3.323 3.523 -6.270 3 HB2 ARG 11 HB2 ARG 11 -6.212 2.969 -6.197 4 HB3 ARG 11 HB3 ARG 11 -5.690 3.925 -7.577 5 HG2 ARG 11 HG2 ARG 11 -4.045 1.561 -6.990 6 HG3 ARG 11 HG3 ARG 11 -5.698 1.232 -7.512 7 HD2 ARG 11 HD2 ARG 11 -4.771 1.381 -9.567 8 HD3 ARG 11 HD3 ARG 11 -5.026 3.106 -9.309 9 HE ARG 11 HE ARG 11 -2.494 2.257 -8.321 10 HH11 ARG 11 HH11 ARG 11 -4.208 3.089 -11.245 11 HH12 ARG 11 HH12 ARG 11 -2.779 3.576 -12.093 12 HH21 ARG 11 HH21 ARG 11 -0.613 2.897 -9.435 13 HH22 ARG 11 HH22 ARG 11 -0.738 3.467 -11.066 No H/Q in entry = 13 In of MODEL 32 1 H GLN 12 H GLN 12 -6.329 5.381 -6.127 2 HA GLN 12 HA GLN 12 -4.791 7.869 -6.034 3 HB2 GLN 12 HB2 GLN 12 -5.464 6.978 -8.436 4 HB3 GLN 12 HB3 GLN 12 -7.011 7.698 -8.013 5 HG2 GLN 12 HG2 GLN 12 -6.157 9.568 -8.869 6 HG3 GLN 12 HG3 GLN 12 -5.277 9.687 -7.346 7 HE21 GLN 12 HE21 GLN 12 -3.096 9.158 -7.285 8 HE22 GLN 12 HE22 GLN 12 -2.141 9.017 -8.718 No H/Q in entry = 8 In of MODEL 32 1 H CYS 13 H CYS 13 -7.051 6.163 -4.567 2 HA CYS 13 HA CYS 13 -8.194 8.336 -3.214 3 HB2 CYS 13 HB2 CYS 13 -9.379 8.457 -5.479 4 HB3 CYS 13 HB3 CYS 13 -10.209 6.983 -4.995 No H/Q in entry = 4 In of MODEL 32 1 H LYS 14 H LYS 14 -8.316 4.929 -4.068 2 HA LYS 14 HA LYS 14 -9.331 4.397 -1.358 3 HB2 LYS 14 HB2 LYS 14 -10.854 3.952 -3.522 4 HB3 LYS 14 HB3 LYS 14 -9.962 2.436 -3.494 5 HG2 LYS 14 HG2 LYS 14 -10.744 1.942 -1.286 6 HG3 LYS 14 HG3 LYS 14 -11.487 3.537 -1.145 7 HD2 LYS 14 HD2 LYS 14 -12.931 2.925 -3.109 8 HD3 LYS 14 HD3 LYS 14 -12.294 1.285 -2.978 9 HE2 LYS 14 HE2 LYS 14 -14.157 1.042 -1.696 10 HE3 LYS 14 HE3 LYS 14 -13.041 1.606 -0.453 11 HZ3 LYS 14 HZ1 LYS 14 -13.911 3.796 -0.625 12 HZ2 LYS 14 HZ2 LYS 14 -15.232 2.750 -0.475 13 HZ1 LYS 14 HZ3 LYS 14 -14.838 3.402 -1.985 No H/Q in entry = 13 In of MODEL 32 1 H LEU 15 H LEU 15 -8.445 2.673 -0.273 2 HA LEU 15 HA LEU 15 -5.797 1.997 -0.798 3 HB2 LEU 15 HB2 LEU 15 -6.249 0.090 0.837 4 HB3 LEU 15 HB3 LEU 15 -6.507 1.726 1.413 5 HG LEU 15 HG LEU 15 -8.900 0.443 0.281 6 HD11 LEU 15 HD11 LEU 15 -7.293 -0.919 2.293 7 HD13 LEU 15 HD12 LEU 15 -8.649 -1.509 1.332 8 HD12 LEU 15 HD13 LEU 15 -8.947 -0.603 2.815 9 HD23 LEU 15 HD21 LEU 15 -9.485 1.305 2.798 10 HD22 LEU 15 HD22 LEU 15 -9.585 2.294 1.342 11 HD21 LEU 15 HD23 LEU 15 -8.146 2.365 2.358 No H/Q in entry = 11 In of MODEL 32 1 H LYS 16 H LYS 16 -4.895 0.645 -2.208 2 HA LYS 16 HA LYS 16 -6.335 -0.788 -4.109 3 HB2 LYS 16 HB2 LYS 16 -3.481 -1.128 -3.171 4 HB3 LYS 16 HB3 LYS 16 -4.147 -1.927 -4.588 5 HG2 LYS 16 HG2 LYS 16 -4.041 -0.072 -5.846 6 HG3 LYS 16 HG3 LYS 16 -4.520 0.985 -4.516 7 HD2 LYS 16 HD2 LYS 16 -2.393 1.453 -3.973 8 HD3 LYS 16 HD3 LYS 16 -1.878 -0.223 -4.170 9 HE2 LYS 16 HE2 LYS 16 -2.198 1.875 -6.304 10 HE3 LYS 16 HE3 LYS 16 -0.714 1.075 -5.791 11 HZ2 LYS 16 HZ1 LYS 16 -2.753 0.175 -7.625 12 HZ1 LYS 16 HZ2 LYS 16 -2.252 -1.004 -6.521 13 HZ3 LYS 16 HZ3 LYS 16 -1.119 -0.253 -7.526 No H/Q in entry = 13 In of MODEL 32 1 HA PRO 17 HA PRO 17 -7.606 -4.614 -2.338 2 HB2 PRO 17 HB2 PRO 17 -6.551 -6.434 -4.161 3 HB3 PRO 17 HB3 PRO 17 -8.101 -5.605 -4.322 4 HG2 PRO 17 HG2 PRO 17 -5.461 -4.947 -5.550 5 HG3 PRO 17 HG3 PRO 17 -7.087 -4.828 -6.248 6 HD2 PRO 17 HD2 PRO 17 -5.782 -2.655 -5.392 7 HD3 PRO 17 HD3 PRO 17 -7.537 -2.819 -5.172 No H/Q in entry = 7 In of MODEL 32 1 H ALA 18 H ALA 18 -6.865 -6.054 -0.858 2 HA ALA 18 HA ALA 18 -4.347 -5.864 0.238 3 HB3 ALA 18 HB1 ALA 18 -6.036 -8.356 0.336 4 HB1 ALA 18 HB2 ALA 18 -6.367 -6.907 1.286 5 HB2 ALA 18 HB3 ALA 18 -4.864 -7.798 1.530 No H/Q in entry = 5 In of MODEL 32 1 H GLY 19 H GLY 19 -2.439 -6.271 -0.666 2 HA3 GLY 19 HA2 GLY 19 -1.136 -8.426 -1.249 3 HA2 GLY 19 HA3 GLY 19 -2.233 -8.460 -2.621 No H/Q in entry = 3 In of MODEL 32 1 H THR 20 H THR 20 -1.958 -5.324 -2.352 2 HA THR 20 HA THR 20 -0.060 -5.075 -4.457 3 HB THR 20 HB THR 20 -1.008 -2.750 -2.814 4 HG1 THR 20 HG1 THR 20 -2.962 -3.442 -3.142 5 HG22 THR 20 HG21 THR 20 -1.307 -2.539 -5.664 6 HG21 THR 20 HG22 THR 20 0.350 -2.957 -5.229 7 HG23 THR 20 HG23 THR 20 -0.405 -1.517 -4.545 No H/Q in entry = 7 In of MODEL 32 1 H THR 21 H THR 21 2.068 -5.099 -4.239 2 HA THR 21 HA THR 21 3.350 -4.869 -1.710 3 HB THR 21 HB THR 21 5.258 -4.545 -3.790 4 HG1 THR 21 HG1 THR 21 3.387 -6.591 -4.366 5 HG21 THR 21 HG21 THR 21 4.410 -6.952 -2.207 6 HG23 THR 21 HG22 THR 21 5.731 -5.841 -1.847 7 HG22 THR 21 HG23 THR 21 5.826 -6.895 -3.258 No H/Q in entry = 7 In of MODEL 32 1 H CYS 22 H CYS 22 4.770 -3.283 -0.963 2 HA CYS 22 HA CYS 22 4.069 -0.604 -1.787 3 HB2 CYS 22 HB2 CYS 22 4.668 -1.704 0.636 4 HB3 CYS 22 HB3 CYS 22 6.199 -0.938 0.224 No H/Q in entry = 4 In of MODEL 32 1 H TRP 23 H TRP 23 6.785 -2.780 -2.048 2 HA TRP 23 HA TRP 23 8.087 -0.875 -3.843 3 HB2 TRP 23 HB2 TRP 23 9.026 -0.986 -1.360 4 HB3 TRP 23 HB3 TRP 23 9.851 -2.407 -1.994 5 HD1 TRP 23 HD1 TRP 23 9.308 0.662 -4.211 6 HE1 TRP 23 HE1 TRP 23 11.597 1.719 -4.728 7 HE3 TRP 23 HE3 TRP 23 12.224 -2.144 -1.086 8 HZ2 TRP 23 HZ2 TRP 23 14.283 1.405 -3.919 9 HZ3 TRP 23 HZ3 TRP 23 14.644 -1.702 -1.018 10 HH2 TRP 23 HH2 TRP 23 15.651 0.036 -2.406 No H/Q in entry = 10 In of MODEL 32 1 H ARG 24 H ARG 24 8.802 -4.049 -2.425 2 HA ARG 24 HA ARG 24 9.282 -6.069 -3.355 3 HB2 ARG 24 HB2 ARG 24 6.980 -5.370 -4.483 4 HB3 ARG 24 HB3 ARG 24 7.977 -5.324 -5.930 5 HG2 ARG 24 HG2 ARG 24 8.698 -7.662 -5.400 6 HG3 ARG 24 HG3 ARG 24 7.482 -7.673 -4.120 7 HD2 ARG 24 HD2 ARG 24 5.732 -7.697 -5.594 8 HD3 ARG 24 HD3 ARG 24 6.639 -6.859 -6.852 9 HE ARG 24 HE ARG 24 6.461 -9.691 -6.445 10 HH11 ARG 24 HH11 ARG 24 8.443 -7.126 -7.738 11 HH12 ARG 24 HH12 ARG 24 9.266 -8.158 -8.859 12 HH21 ARG 24 HH21 ARG 24 7.542 -11.050 -7.918 13 HH22 ARG 24 HH22 ARG 24 8.755 -10.385 -8.962 No H/Q in entry = 13 In of MODEL 32 1 H THR 25 H THR 25 11.396 -6.277 -3.731 2 HA THR 25 HA THR 25 12.408 -5.626 -6.374 3 HB THR 25 HB THR 25 14.438 -4.514 -5.391 4 HG1 THR 25 HG1 THR 25 14.600 -4.405 -3.320 5 HG23 THR 25 HG21 THR 25 13.543 -2.372 -5.281 6 HG22 THR 25 HG22 THR 25 12.005 -2.946 -4.638 7 HG21 THR 25 HG23 THR 25 12.426 -3.253 -6.323 No H/Q in entry = 7 In of MODEL 32 1 H SER 26 H SER 26 11.838 -8.081 -5.060 2 HA SER 26 HA SER 26 12.770 -10.166 -5.034 3 HB2 SER 26 HB2 SER 26 14.452 -9.127 -6.694 4 HB3 SER 26 HB3 SER 26 15.528 -8.991 -5.304 5 HG SER 26 HG SER 26 14.274 -11.424 -6.019 No H/Q in entry = 5 In of MODEL 32 1 H VAL 27 H VAL 27 14.961 -7.870 -3.442 2 HA VAL 27 HA VAL 27 15.379 -9.678 -1.228 3 HB VAL 27 HB VAL 27 16.273 -6.804 -1.445 4 HG13 VAL 27 HG11 VAL 27 17.577 -7.161 0.377 5 HG12 VAL 27 HG12 VAL 27 17.817 -8.869 0.009 6 HG11 VAL 27 HG13 VAL 27 16.307 -8.329 0.743 7 HG21 VAL 27 HG21 VAL 27 16.991 -8.257 -3.375 8 HG23 VAL 27 HG22 VAL 27 17.879 -9.234 -2.206 9 HG22 VAL 27 HG23 VAL 27 18.300 -7.537 -2.439 No H/Q in entry = 9 In of MODEL 32 1 H SER 28 H SER 28 13.464 -6.843 -1.934 2 HA SER 28 HA SER 28 12.362 -6.957 0.797 3 HB2 SER 28 HB2 SER 28 11.850 -4.574 0.612 4 HB3 SER 28 HB3 SER 28 13.570 -4.847 0.340 5 HG SER 28 HG SER 28 13.303 -3.906 -1.506 No H/Q in entry = 5 In of MODEL 32 1 H SER 29 H SER 29 10.081 -6.361 0.988 2 HA SER 29 HA SER 29 8.344 -6.129 -1.202 3 HB2 SER 29 HB2 SER 29 7.287 -8.489 -0.863 4 HB3 SER 29 HB3 SER 29 8.714 -8.331 -1.887 5 HG SER 29 HG SER 29 9.313 -9.918 -0.579 No H/Q in entry = 5 In of MODEL 32 1 H HIS 30 H HIS 30 6.734 -5.028 -0.322 2 HA HIS 30 HA HIS 30 5.746 -5.850 2.329 3 HB2 HIS 30 HB2 HIS 30 6.062 -3.029 1.282 4 HB3 HIS 30 HB3 HIS 30 5.269 -3.457 2.795 5 HD1 HIS 30 HD1 HIS 30 6.783 -2.832 4.639 6 HD2 HIS 30 HD2 HIS 30 8.854 -4.494 1.444 7 HE1 HIS 30 HE1 HIS 30 9.184 -2.944 5.380 8 HE2 HIS 30 HE2 HIS 30 10.403 -4.035 3.463 No H/Q in entry = 8 In of MODEL 32 1 H TYR 31 H TYR 31 4.041 -7.033 1.469 2 HA TYR 31 HA TYR 31 2.280 -6.051 -0.521 3 HB2 TYR 31 HB2 TYR 31 1.798 -8.191 1.563 4 HB3 TYR 31 HB3 TYR 31 0.834 -7.931 0.113 5 HD1 TYR 31 HD1 TYR 31 2.068 -8.129 -2.151 6 HD2 TYR 31 HD2 TYR 31 3.611 -9.652 1.509 7 HE1 TYR 31 HE1 TYR 31 3.546 -9.638 -3.410 8 HE2 TYR 31 HE2 TYR 31 5.094 -11.165 0.261 9 HH TYR 31 HH TYR 31 4.762 -12.141 -2.576 No H/Q in entry = 9 In of MODEL 32 1 H CYS 32 H CYS 32 0.194 -5.208 -0.341 2 HA CYS 32 HA CYS 32 -0.229 -3.577 2.004 3 HB2 CYS 32 HB2 CYS 32 -0.629 -2.845 -0.410 4 HB3 CYS 32 HB3 CYS 32 -2.085 -3.831 -0.359 No H/Q in entry = 4 In of MODEL 32 1 H THR 33 H THR 33 -1.691 -3.880 3.580 2 HA THR 33 HA THR 33 -2.901 -6.445 3.874 3 HB THR 33 HB THR 33 -2.155 -5.367 5.857 4 HG1 THR 33 HG1 THR 33 -4.970 -5.059 5.863 5 HG22 THR 33 HG21 THR 33 -3.802 -3.210 6.359 6 HG21 THR 33 HG22 THR 33 -3.305 -2.993 4.680 7 HG23 THR 33 HG23 THR 33 -2.088 -3.155 5.946 No H/Q in entry = 7 In of MODEL 32 1 H GLY 34 H GLY 34 -3.864 -3.697 2.191 2 HA3 GLY 34 HA2 GLY 34 -5.817 -3.195 1.091 3 HA2 GLY 34 HA3 GLY 34 -6.389 -4.799 1.526 No H/Q in entry = 3 In of MODEL 32 1 H ARG 35 H ARG 35 -5.396 -2.271 3.772 2 HA ARG 35 HA ARG 35 -8.183 -2.125 4.717 3 HB2 ARG 35 HB2 ARG 35 -5.606 -2.367 6.185 4 HB3 ARG 35 HB3 ARG 35 -6.868 -1.383 6.913 5 HG2 ARG 35 HG2 ARG 35 -8.305 -3.560 6.308 6 HG3 ARG 35 HG3 ARG 35 -6.720 -4.303 6.533 7 HD2 ARG 35 HD2 ARG 35 -6.689 -3.881 8.753 8 HD3 ARG 35 HD3 ARG 35 -7.521 -2.337 8.578 9 HE ARG 35 HE ARG 35 -8.707 -4.881 9.134 10 HH11 ARG 35 HH11 ARG 35 -9.267 -1.758 7.680 11 HH12 ARG 35 HH12 ARG 35 -10.984 -1.827 7.894 12 HH21 ARG 35 HH21 ARG 35 -10.965 -4.973 9.416 13 HH22 ARG 35 HH22 ARG 35 -11.948 -3.652 8.879 No H/Q in entry = 13 In of MODEL 32 1 H SER 36 H SER 36 -5.190 -0.353 4.178 2 HA SER 36 HA SER 36 -6.639 2.056 3.615 3 HB2 SER 36 HB2 SER 36 -5.437 3.416 5.365 4 HB3 SER 36 HB3 SER 36 -6.655 2.312 6.003 5 HG SER 36 HG SER 36 -5.012 1.786 7.246 No H/Q in entry = 5 In of MODEL 32 1 H CYS 37 H CYS 37 -5.012 3.923 3.245 2 HA CYS 37 HA CYS 37 -3.069 2.973 1.385 3 HB2 CYS 37 HB2 CYS 37 -4.395 5.121 1.180 4 HB3 CYS 37 HB3 CYS 37 -3.341 5.797 2.415 No H/Q in entry = 4 In of MODEL 32 1 H GLU 38 H GLU 38 -3.001 3.743 4.732 2 HA GLU 38 HA GLU 38 -0.322 4.531 5.030 3 HB2 GLU 38 HB2 GLU 38 -2.368 3.316 6.845 4 HB3 GLU 38 HB3 GLU 38 -0.700 3.431 7.389 5 HG2 GLU 38 HG2 GLU 38 -2.249 5.790 6.363 6 HG3 GLU 38 HG3 GLU 38 -2.226 5.315 8.061 No H/Q in entry = 6 In of MODEL 32 1 H CYS 39 H CYS 39 0.955 3.220 3.692 2 HA CYS 39 HA CYS 39 1.000 0.430 3.682 3 HB2 CYS 39 HB2 CYS 39 2.340 2.408 2.334 4 HB3 CYS 39 HB3 CYS 39 3.623 1.699 3.308 No H/Q in entry = 4 In of MODEL 32 1 HA PRO 40 HA PRO 40 2.686 -0.878 7.541 2 HB2 PRO 40 HB2 PRO 40 4.431 -2.658 5.910 3 HB3 PRO 40 HB3 PRO 40 3.356 -3.060 7.254 4 HG2 PRO 40 HG2 PRO 40 2.664 -3.632 4.750 5 HG3 PRO 40 HG3 PRO 40 1.461 -3.050 5.916 6 HD2 PRO 40 HD2 PRO 40 2.789 -1.594 3.674 7 HD3 PRO 40 HD3 PRO 40 1.128 -1.457 4.284 No H/Q in entry = 7 In of MODEL 32 1 H SER 41 H SER 41 4.709 -1.002 8.742 2 HA SER 41 HA SER 41 6.771 0.746 7.577 3 HB2 SER 41 HB2 SER 41 7.379 1.178 10.010 4 HB3 SER 41 HB3 SER 41 5.823 1.818 9.482 5 HG SER 41 HG SER 41 5.072 0.737 11.117 No H/Q in entry = 5 In of MODEL 32 1 H TYR 42 H TYR 42 6.167 -2.285 9.199 2 HA TYR 42 HA TYR 42 8.979 -2.890 9.513 3 HB2 TYR 42 HB2 TYR 42 8.081 -5.138 10.267 4 HB3 TYR 42 HB3 TYR 42 7.575 -3.753 11.228 5 HD1 TYR 42 HD1 TYR 42 6.485 -6.251 8.755 6 HD2 TYR 42 HD2 TYR 42 5.272 -3.084 11.323 7 HE1 TYR 42 HE1 TYR 42 4.133 -6.890 8.422 8 HE2 TYR 42 HE2 TYR 42 2.917 -3.714 10.998 9 HH TYR 42 HH TYR 42 1.671 -5.911 10.354 No H/Q in entry = 9 In of MODEL 32 1 HA PRO 43 HA PRO 43 9.951 -5.000 5.785 2 HB2 PRO 43 HB2 PRO 43 10.416 -7.479 7.373 3 HB3 PRO 43 HB3 PRO 43 11.482 -6.662 6.225 4 HG2 PRO 43 HG2 PRO 43 11.911 -6.469 8.843 5 HG3 PRO 43 HG3 PRO 43 12.154 -5.073 7.776 6 HD2 PRO 43 HD2 PRO 43 9.916 -5.651 9.664 7 HD3 PRO 43 HD3 PRO 43 10.669 -4.099 9.245 No H/Q in entry = 7 In of MODEL 32 1 H GLY 44 H GLY 44 9.577 -7.329 4.714 2 HA3 GLY 44 HA2 GLY 44 7.019 -8.496 5.431 3 HA2 GLY 44 HA3 GLY 44 7.025 -7.597 3.921 No H/Q in entry = 3 In of MODEL 33 1 H1 ALA 1 H1 ALA 1 -14.782 16.414 -0.435 2 H2 ALA 1 H3 ALA 1 -13.795 17.477 -1.348 3 H3 ALA 1 H2 ALA 1 -14.610 16.183 -2.127 4 HA ALA 1 HA ALA 1 -13.317 14.596 -1.008 5 HB2 ALA 1 HB1 ALA 1 -11.933 16.804 -2.460 6 HB3 ALA 1 HB2 ALA 1 -12.250 15.146 -2.970 7 HB1 ALA 1 HB3 ALA 1 -10.985 15.478 -1.786 No H/Q in entry = 7 In of MODEL 33 1 H MET 2 H MET 2 -12.366 13.993 0.829 2 HA MET 2 HA MET 2 -11.514 16.098 2.693 3 HB2 MET 2 HB2 MET 2 -12.667 13.369 3.037 4 HB3 MET 2 HB3 MET 2 -11.595 13.981 4.289 5 HG2 MET 2 HG2 MET 2 -13.798 15.737 3.365 6 HG3 MET 2 HG3 MET 2 -14.206 14.348 4.371 7 HE3 MET 2 HE1 MET 2 -13.835 18.158 5.331 8 HE2 MET 2 HE2 MET 2 -14.611 17.276 6.646 9 HE1 MET 2 HE3 MET 2 -15.036 16.918 4.972 No H/Q in entry = 9 In of MODEL 33 1 H ASP 3 H ASP 3 -10.473 13.177 1.067 2 HA ASP 3 HA ASP 3 -7.746 13.848 1.217 3 HB2 ASP 3 HB2 ASP 3 -8.511 12.917 3.625 4 HB3 ASP 3 HB3 ASP 3 -8.133 11.390 2.833 No H/Q in entry = 4 In of MODEL 33 1 H CYS 4 H CYS 4 -10.093 11.215 0.995 2 HA CYS 4 HA CYS 4 -10.385 9.559 -0.537 3 HB2 CYS 4 HB2 CYS 4 -8.775 11.552 -2.003 4 HB3 CYS 4 HB3 CYS 4 -8.737 9.920 -2.659 No H/Q in entry = 4 In of MODEL 33 1 H THR 5 H THR 5 -7.835 9.827 1.346 2 HA THR 5 HA THR 5 -6.045 8.542 1.921 3 HB THR 5 HB THR 5 -7.189 6.198 0.482 4 HG1 THR 5 HG1 THR 5 -9.001 6.180 1.585 5 HG23 THR 5 HG21 THR 5 -6.330 4.976 2.148 6 HG22 THR 5 HG22 THR 5 -6.781 6.149 3.385 7 HG21 THR 5 HG23 THR 5 -5.327 6.400 2.419 No H/Q in entry = 7 In of MODEL 33 1 H THR 6 H THR 6 -4.848 9.865 0.286 2 HA THR 6 HA THR 6 -4.163 8.503 -2.184 3 HB THR 6 HB THR 6 -2.511 10.583 -2.228 4 HG1 THR 6 HG1 THR 6 -2.814 11.533 -0.330 5 HG23 THR 6 HG21 THR 6 -3.891 11.204 -3.832 6 HG22 THR 6 HG22 THR 6 -5.026 11.809 -2.626 7 HG21 THR 6 HG23 THR 6 -5.139 10.140 -3.184 No H/Q in entry = 7 In of MODEL 33 1 H GLY 7 H GLY 7 -2.054 7.833 -2.747 2 HA3 GLY 7 HA2 GLY 7 0.322 7.934 -1.613 3 HA2 GLY 7 HA3 GLY 7 -0.507 6.926 -0.436 No H/Q in entry = 3 In of MODEL 33 1 HA PRO 8 HA PRO 8 1.443 4.186 -3.675 2 HB2 PRO 8 HB2 PRO 8 2.129 2.577 -1.307 3 HB3 PRO 8 HB3 PRO 8 3.168 3.152 -2.614 4 HG2 PRO 8 HG2 PRO 8 3.310 4.188 -0.141 5 HG3 PRO 8 HG3 PRO 8 3.561 5.182 -1.588 6 HD2 PRO 8 HD2 PRO 8 1.136 4.950 0.157 7 HD3 PRO 8 HD3 PRO 8 1.864 6.397 -0.574 No H/Q in entry = 7 In of MODEL 33 1 H CYS 9 H CYS 9 0.113 2.802 -0.659 2 HA CYS 9 HA CYS 9 -1.250 0.744 -2.156 3 HB2 CYS 9 HB2 CYS 9 -1.160 1.363 0.801 4 HB3 CYS 9 HB3 CYS 9 -2.013 -0.011 0.108 No H/Q in entry = 4 In of MODEL 33 1 H CYS 10 H CYS 10 -2.347 2.862 -3.169 2 HA CYS 10 HA CYS 10 -5.008 2.978 -1.933 3 HB2 CYS 10 HB2 CYS 10 -3.817 5.398 -3.264 4 HB3 CYS 10 HB3 CYS 10 -5.201 5.307 -2.181 No H/Q in entry = 4 In of MODEL 33 1 H ARG 11 H ARG 11 -6.702 3.689 -3.470 2 HA ARG 11 HA ARG 11 -6.021 3.093 -6.267 3 HB2 ARG 11 HB2 ARG 11 -7.174 1.196 -4.851 4 HB3 ARG 11 HB3 ARG 11 -8.626 2.144 -5.144 5 HG2 ARG 11 HG2 ARG 11 -7.779 2.040 -7.637 6 HG3 ARG 11 HG3 ARG 11 -6.949 0.599 -7.046 7 HD2 ARG 11 HD2 ARG 11 -9.147 -0.195 -6.152 8 HD3 ARG 11 HD3 ARG 11 -9.907 1.168 -6.972 9 HE ARG 11 HE ARG 11 -9.017 -1.272 -8.158 10 HH11 ARG 11 HH11 ARG 11 -9.492 2.133 -8.760 11 HH12 ARG 11 HH12 ARG 11 -9.681 1.932 -10.470 12 HH21 ARG 11 HH21 ARG 11 -9.266 -1.538 -10.406 13 HH22 ARG 11 HH22 ARG 11 -9.554 -0.152 -11.404 No H/Q in entry = 13 In of MODEL 33 1 H GLN 12 H GLN 12 -6.065 5.446 -6.408 2 HA GLN 12 HA GLN 12 -7.055 7.342 -7.184 3 HB2 GLN 12 HB2 GLN 12 -8.513 5.586 -8.396 4 HB3 GLN 12 HB3 GLN 12 -9.724 5.967 -7.180 5 HG2 GLN 12 HG2 GLN 12 -10.270 7.313 -9.000 6 HG3 GLN 12 HG3 GLN 12 -9.435 8.394 -7.885 7 HE21 GLN 12 HE21 GLN 12 -7.604 9.383 -8.520 8 HE22 GLN 12 HE22 GLN 12 -6.871 9.182 -10.072 No H/Q in entry = 8 In of MODEL 33 1 H CYS 13 H CYS 13 -9.571 5.833 -5.180 2 HA CYS 13 HA CYS 13 -9.235 7.881 -3.153 3 HB2 CYS 13 HB2 CYS 13 -10.822 8.827 -4.857 4 HB3 CYS 13 HB3 CYS 13 -11.923 7.506 -4.481 No H/Q in entry = 4 In of MODEL 33 1 H LYS 14 H LYS 14 -8.909 4.985 -3.301 2 HA LYS 14 HA LYS 14 -10.413 4.312 -0.933 3 HB2 LYS 14 HB2 LYS 14 -11.883 3.745 -2.953 4 HB3 LYS 14 HB3 LYS 14 -10.712 2.481 -3.306 5 HG2 LYS 14 HG2 LYS 14 -11.898 2.620 -0.580 6 HG3 LYS 14 HG3 LYS 14 -12.864 1.974 -1.908 7 HD2 LYS 14 HD2 LYS 14 -10.546 0.656 -2.315 8 HD3 LYS 14 HD3 LYS 14 -10.491 0.851 -0.562 9 HE2 LYS 14 HE2 LYS 14 -12.842 -0.284 -2.067 10 HE3 LYS 14 HE3 LYS 14 -11.572 -1.263 -1.336 11 HZ1 LYS 14 HZ1 LYS 14 -12.953 0.706 0.338 12 HZ3 LYS 14 HZ2 LYS 14 -12.283 -0.788 0.763 13 HZ2 LYS 14 HZ3 LYS 14 -13.766 -0.727 -0.049 No H/Q in entry = 13 In of MODEL 33 1 H LEU 15 H LEU 15 -9.500 2.632 0.244 2 HA LEU 15 HA LEU 15 -6.765 2.224 0.014 3 HB2 LEU 15 HB2 LEU 15 -8.794 1.491 1.796 4 HB3 LEU 15 HB3 LEU 15 -8.060 -0.023 1.302 5 HG LEU 15 HG LEU 15 -6.241 2.178 2.134 6 HD13 LEU 15 HD11 LEU 15 -6.601 1.968 4.403 7 HD12 LEU 15 HD12 LEU 15 -7.458 0.437 4.233 8 HD11 LEU 15 HD13 LEU 15 -8.246 1.945 3.768 9 HD21 LEU 15 HD21 LEU 15 -5.843 -0.375 1.365 10 HD23 LEU 15 HD22 LEU 15 -5.966 -0.585 3.112 11 HD22 LEU 15 HD23 LEU 15 -4.758 0.509 2.438 No H/Q in entry = 11 In of MODEL 33 1 H LYS 16 H LYS 16 -5.520 0.927 -1.179 2 HA LYS 16 HA LYS 16 -6.500 -0.524 -3.346 3 HB2 LYS 16 HB2 LYS 16 -3.925 -0.004 -2.135 4 HB3 LYS 16 HB3 LYS 16 -4.014 -1.663 -2.712 5 HG2 LYS 16 HG2 LYS 16 -4.459 -0.966 -4.928 6 HG3 LYS 16 HG3 LYS 16 -4.745 0.699 -4.419 7 HD2 LYS 16 HD2 LYS 16 -2.404 0.920 -3.779 8 HD3 LYS 16 HD3 LYS 16 -2.109 -0.759 -4.234 9 HE2 LYS 16 HE2 LYS 16 -2.283 -0.318 -6.491 10 HE3 LYS 16 HE3 LYS 16 -3.268 1.123 -6.239 11 HZ1 LYS 16 HZ1 LYS 16 -1.309 2.263 -5.391 12 HZ3 LYS 16 HZ2 LYS 16 -1.042 1.699 -6.963 13 HZ2 LYS 16 HZ3 LYS 16 -0.367 0.880 -5.646 No H/Q in entry = 13 In of MODEL 33 1 HA PRO 17 HA PRO 17 -7.802 -4.509 -2.021 2 HB2 PRO 17 HB2 PRO 17 -5.745 -5.720 -3.796 3 HB3 PRO 17 HB3 PRO 17 -7.490 -5.989 -3.748 4 HG2 PRO 17 HG2 PRO 17 -6.389 -4.538 -5.692 5 HG3 PRO 17 HG3 PRO 17 -7.952 -4.085 -4.987 6 HD2 PRO 17 HD2 PRO 17 -5.251 -2.889 -4.543 7 HD3 PRO 17 HD3 PRO 17 -6.837 -2.096 -4.632 No H/Q in entry = 7 In of MODEL 33 1 H ALA 18 H ALA 18 -7.306 -6.069 -0.533 2 HA ALA 18 HA ALA 18 -4.947 -5.711 1.017 3 HB3 ALA 18 HB1 ALA 18 -7.363 -7.400 1.157 4 HB1 ALA 18 HB2 ALA 18 -6.580 -6.431 2.404 5 HB2 ALA 18 HB3 ALA 18 -5.931 -8.016 1.983 No H/Q in entry = 5 In of MODEL 33 1 H GLY 19 H GLY 19 -3.042 -6.254 0.112 2 HA3 GLY 19 HA2 GLY 19 -1.561 -8.239 0.003 3 HA2 GLY 19 HA3 GLY 19 -2.807 -8.992 -0.980 No H/Q in entry = 3 In of MODEL 33 1 H THR 20 H THR 20 -1.859 -5.634 -1.315 2 HA THR 20 HA THR 20 -0.970 -6.222 -4.042 3 HB THR 20 HB THR 20 -1.313 -3.446 -2.969 4 HG1 THR 20 HG1 THR 20 -3.399 -5.198 -3.748 5 HG22 THR 20 HG21 THR 20 -2.383 -3.254 -5.317 6 HG21 THR 20 HG22 THR 20 -1.517 -4.757 -5.638 7 HG23 THR 20 HG23 THR 20 -0.628 -3.311 -5.159 No H/Q in entry = 7 In of MODEL 33 1 H THR 21 H THR 21 0.815 -4.656 -4.831 2 HA THR 21 HA THR 21 2.928 -4.526 -2.780 3 HB THR 21 HB THR 21 3.855 -4.786 -5.550 4 HG1 THR 21 HG1 THR 21 2.302 -6.822 -4.357 5 HG21 THR 21 HG21 THR 21 4.482 -6.147 -2.954 6 HG23 THR 21 HG22 THR 21 5.485 -5.035 -3.886 7 HG22 THR 21 HG23 THR 21 5.176 -6.663 -4.491 No H/Q in entry = 7 In of MODEL 33 1 H CYS 22 H CYS 22 3.380 -2.481 -2.330 2 HA CYS 22 HA CYS 22 2.913 -0.404 -4.313 3 HB2 CYS 22 HB2 CYS 22 3.261 1.166 -2.496 4 HB3 CYS 22 HB3 CYS 22 2.139 -0.090 -1.983 No H/Q in entry = 4 In of MODEL 33 1 H TRP 23 H TRP 23 5.567 -1.941 -2.609 2 HA TRP 23 HA TRP 23 7.450 -1.130 -4.581 3 HB2 TRP 23 HB2 TRP 23 7.294 0.985 -3.318 4 HB3 TRP 23 HB3 TRP 23 7.732 0.129 -1.843 5 HD1 TRP 23 HD1 TRP 23 9.274 0.910 -5.316 6 HE1 TRP 23 HE1 TRP 23 11.823 1.108 -5.023 7 HE3 TRP 23 HE3 TRP 23 9.619 -0.305 -0.361 8 HZ2 TRP 23 HZ2 TRP 23 13.729 0.790 -2.964 9 HZ3 TRP 23 HZ3 TRP 23 11.842 -0.335 0.693 10 HH2 TRP 23 HH2 TRP 23 13.853 0.201 -0.583 No H/Q in entry = 10 In of MODEL 33 1 H ARG 24 H ARG 24 8.027 -3.261 -4.709 2 HA ARG 24 HA ARG 24 8.999 -4.579 -2.277 3 HB2 ARG 24 HB2 ARG 24 8.938 -6.649 -3.607 4 HB3 ARG 24 HB3 ARG 24 7.376 -5.843 -3.579 5 HG2 ARG 24 HG2 ARG 24 7.753 -4.966 -5.805 6 HG3 ARG 24 HG3 ARG 24 9.365 -5.685 -5.835 7 HD2 ARG 24 HD2 ARG 24 7.963 -7.877 -5.282 8 HD3 ARG 24 HD3 ARG 24 6.700 -6.963 -6.107 9 HE ARG 24 HE ARG 24 7.794 -7.312 -8.083 10 HH11 ARG 24 HH11 ARG 24 9.995 -7.973 -5.456 11 HH12 ARG 24 HH12 ARG 24 11.236 -8.601 -6.488 12 HH21 ARG 24 HH21 ARG 24 9.425 -8.138 -9.442 13 HH22 ARG 24 HH22 ARG 24 10.912 -8.695 -8.751 No H/Q in entry = 13 In of MODEL 33 1 H THR 25 H THR 25 11.030 -5.690 -2.289 2 HA THR 25 HA THR 25 12.924 -4.835 -4.360 3 HB THR 25 HB THR 25 14.551 -4.646 -2.257 4 HG1 THR 25 HG1 THR 25 12.692 -5.109 -0.850 5 HG23 THR 25 HG21 THR 25 14.693 -2.523 -2.854 6 HG22 THR 25 HG22 THR 25 13.054 -2.193 -2.294 7 HG21 THR 25 HG23 THR 25 13.322 -2.800 -3.928 No H/Q in entry = 7 In of MODEL 33 1 H SER 26 H SER 26 15.195 -5.941 -3.639 2 HA SER 26 HA SER 26 14.651 -8.767 -3.816 3 HB2 SER 26 HB2 SER 26 17.443 -7.807 -3.498 4 HB3 SER 26 HB3 SER 26 16.775 -8.976 -4.637 5 HG SER 26 HG SER 26 17.355 -7.118 -5.748 No H/Q in entry = 5 In of MODEL 33 1 H VAL 27 H VAL 27 15.874 -6.519 -1.428 2 HA VAL 27 HA VAL 27 16.680 -8.617 0.395 3 HB VAL 27 HB VAL 27 17.059 -6.704 1.989 4 HG12 VAL 27 HG11 VAL 27 18.949 -5.720 0.544 5 HG11 VAL 27 HG12 VAL 27 18.410 -6.868 -0.682 6 HG13 VAL 27 HG13 VAL 27 18.970 -7.450 0.886 7 HG22 VAL 27 HG21 VAL 27 16.869 -4.466 1.282 8 HG21 VAL 27 HG22 VAL 27 15.354 -5.233 0.806 9 HG23 VAL 27 HG23 VAL 27 16.608 -4.934 -0.398 No H/Q in entry = 9 In of MODEL 33 1 H SER 28 H SER 28 13.954 -6.475 -0.087 2 HA SER 28 HA SER 28 12.434 -8.009 1.869 3 HB2 SER 28 HB2 SER 28 13.423 -5.969 3.021 4 HB3 SER 28 HB3 SER 28 12.400 -4.990 1.971 5 HG SER 28 HG SER 28 10.989 -5.298 3.506 No H/Q in entry = 5 In of MODEL 33 1 H SER 29 H SER 29 10.101 -6.636 1.897 2 HA SER 29 HA SER 29 9.315 -5.837 -0.753 3 HB2 SER 29 HB2 SER 29 9.345 -8.486 -0.531 4 HB3 SER 29 HB3 SER 29 7.786 -8.199 0.243 5 HG SER 29 HG SER 29 7.195 -7.016 -1.661 No H/Q in entry = 5 In of MODEL 33 1 H HIS 30 H HIS 30 7.767 -4.356 -0.571 2 HA HIS 30 HA HIS 30 6.334 -4.149 1.978 3 HB2 HIS 30 HB2 HIS 30 6.769 -2.145 -0.243 4 HB3 HIS 30 HB3 HIS 30 5.778 -1.838 1.180 5 HD1 HIS 30 HD1 HIS 30 7.631 0.158 1.424 6 HD2 HIS 30 HD2 HIS 30 8.907 -3.720 2.194 7 HE1 HIS 30 HE1 HIS 30 9.764 0.400 2.733 8 HE2 HIS 30 HE2 HIS 30 10.563 -1.959 3.113 No H/Q in entry = 8 In of MODEL 33 1 H TYR 31 H TYR 31 4.548 -5.395 1.874 2 HA TYR 31 HA TYR 31 2.831 -5.173 -0.500 3 HB2 TYR 31 HB2 TYR 31 3.255 -7.301 1.552 4 HB3 TYR 31 HB3 TYR 31 1.677 -7.185 0.781 5 HD1 TYR 31 HD1 TYR 31 5.171 -8.095 0.348 6 HD2 TYR 31 HD2 TYR 31 1.453 -7.555 -1.647 7 HE1 TYR 31 HE1 TYR 31 6.029 -9.359 -1.579 8 HE2 TYR 31 HE2 TYR 31 2.299 -8.818 -3.579 9 HH TYR 31 HH TYR 31 5.456 -9.420 -4.142 No H/Q in entry = 9 In of MODEL 33 1 H CYS 32 H CYS 32 0.629 -4.717 -0.300 2 HA CYS 32 HA CYS 32 -0.039 -3.107 2.024 3 HB2 CYS 32 HB2 CYS 32 -1.825 -3.591 -0.352 4 HB3 CYS 32 HB3 CYS 32 -1.808 -2.212 0.741 No H/Q in entry = 4 In of MODEL 33 1 H THR 33 H THR 33 -1.499 -3.626 3.559 2 HA THR 33 HA THR 33 -2.595 -6.334 3.485 3 HB THR 33 HB THR 33 -1.381 -5.817 5.486 4 HG1 THR 33 HG1 THR 33 -4.140 -5.611 6.100 5 HG23 THR 33 HG21 THR 33 -1.277 -3.545 5.779 6 HG22 THR 33 HG22 THR 33 -2.430 -4.014 7.029 7 HG21 THR 33 HG23 THR 33 -3.006 -3.321 5.513 No H/Q in entry = 7 In of MODEL 33 1 H GLY 34 H GLY 34 -3.689 -3.834 2.070 2 HA3 GLY 34 HA2 GLY 34 -5.739 -2.907 1.610 3 HA2 GLY 34 HA3 GLY 34 -6.377 -4.469 2.097 No H/Q in entry = 3 In of MODEL 33 1 H ARG 35 H ARG 35 -4.612 -2.543 4.383 2 HA ARG 35 HA ARG 35 -7.148 -1.911 5.744 3 HB2 ARG 35 HB2 ARG 35 -5.766 -3.612 6.907 4 HB3 ARG 35 HB3 ARG 35 -4.458 -2.442 7.016 5 HG2 ARG 35 HG2 ARG 35 -5.369 -2.155 9.071 6 HG3 ARG 35 HG3 ARG 35 -6.350 -0.994 8.175 7 HD2 ARG 35 HD2 ARG 35 -7.845 -3.165 7.793 8 HD3 ARG 35 HD3 ARG 35 -7.083 -3.632 9.313 9 HE ARG 35 HE ARG 35 -9.142 -1.712 8.967 10 HH11 ARG 35 HH11 ARG 35 -6.281 -2.377 10.852 11 HH12 ARG 35 HH12 ARG 35 -6.815 -1.457 12.218 12 HH21 ARG 35 HH21 ARG 35 -9.846 -0.501 10.763 13 HH22 ARG 35 HH22 ARG 35 -8.839 -0.392 12.168 No H/Q in entry = 13 In of MODEL 33 1 H SER 36 H SER 36 -3.902 -0.798 4.973 2 HA SER 36 HA SER 36 -4.819 1.957 5.300 3 HB2 SER 36 HB2 SER 36 -2.416 0.757 6.676 4 HB3 SER 36 HB3 SER 36 -2.580 2.492 6.408 5 HG SER 36 HG SER 36 -3.477 2.198 8.358 No H/Q in entry = 5 In of MODEL 33 1 H CYS 37 H CYS 37 -3.624 3.494 4.090 2 HA CYS 37 HA CYS 37 -2.599 2.466 1.635 3 HB2 CYS 37 HB2 CYS 37 -3.208 5.128 2.767 4 HB3 CYS 37 HB3 CYS 37 -1.949 5.097 1.537 No H/Q in entry = 4 In of MODEL 33 1 H GLU 38 H GLU 38 -1.184 3.387 4.641 2 HA GLU 38 HA GLU 38 1.451 3.874 3.601 3 HB2 GLU 38 HB2 GLU 38 0.361 4.726 5.818 4 HB3 GLU 38 HB3 GLU 38 0.899 3.183 6.466 5 HG2 GLU 38 HG2 GLU 38 3.188 3.922 5.388 6 HG3 GLU 38 HG3 GLU 38 2.484 5.528 5.575 No H/Q in entry = 6 In of MODEL 33 1 H CYS 39 H CYS 39 2.715 2.318 2.844 2 HA CYS 39 HA CYS 39 2.247 -0.430 3.179 3 HB2 CYS 39 HB2 CYS 39 4.917 0.787 2.470 4 HB3 CYS 39 HB3 CYS 39 4.285 -0.786 1.994 No H/Q in entry = 4 In of MODEL 33 1 HA PRO 40 HA PRO 40 4.115 -1.399 7.052 2 HB2 PRO 40 HB2 PRO 40 5.082 -3.891 6.589 3 HB3 PRO 40 HB3 PRO 40 3.356 -3.549 6.761 4 HG2 PRO 40 HG2 PRO 40 4.975 -3.919 4.270 5 HG3 PRO 40 HG3 PRO 40 3.367 -4.554 4.663 6 HD2 PRO 40 HD2 PRO 40 3.730 -2.380 3.090 7 HD3 PRO 40 HD3 PRO 40 2.318 -2.567 4.150 No H/Q in entry = 7 In of MODEL 33 1 H SER 41 H SER 41 6.083 -1.464 8.137 2 HA SER 41 HA SER 41 8.413 -0.831 6.480 3 HB2 SER 41 HB2 SER 41 9.395 0.093 8.524 4 HB3 SER 41 HB3 SER 41 7.793 0.778 8.250 5 HG SER 41 HG SER 41 6.978 -0.689 9.790 No H/Q in entry = 5 In of MODEL 33 1 H TYR 42 H TYR 42 7.540 -3.545 6.669 2 HA TYR 42 HA TYR 42 10.018 -4.746 7.512 3 HB2 TYR 42 HB2 TYR 42 8.829 -6.454 8.959 4 HB3 TYR 42 HB3 TYR 42 8.967 -4.838 9.645 5 HD1 TYR 42 HD1 TYR 42 6.908 -3.266 9.240 6 HD2 TYR 42 HD2 TYR 42 6.767 -7.509 8.961 7 HE1 TYR 42 HE1 TYR 42 4.474 -3.202 9.583 8 HE2 TYR 42 HE2 TYR 42 4.333 -7.457 9.302 9 HH TYR 42 HH TYR 42 2.681 -5.678 10.509 No H/Q in entry = 9 In of MODEL 33 1 HA PRO 43 HA PRO 43 9.344 -7.527 4.175 2 HB2 PRO 43 HB2 PRO 43 9.909 -9.742 6.089 3 HB3 PRO 43 HB3 PRO 43 10.648 -9.392 4.523 4 HG2 PRO 43 HG2 PRO 43 11.948 -8.857 6.782 5 HG3 PRO 43 HG3 PRO 43 12.041 -7.755 5.396 6 HD2 PRO 43 HD2 PRO 43 10.498 -7.484 7.936 7 HD3 PRO 43 HD3 PRO 43 11.301 -6.235 6.963 No H/Q in entry = 7 In of MODEL 33 1 H GLY 44 H GLY 44 7.981 -9.298 3.431 2 HA3 GLY 44 HA2 GLY 44 5.404 -9.242 4.743 3 HA2 GLY 44 HA3 GLY 44 5.778 -10.007 3.206 No H/Q in entry = 3 In of MODEL 34 1 H1 ALA 1 H1 ALA 1 -12.974 12.392 4.084 2 H2 ALA 1 H3 ALA 1 -11.674 11.486 4.737 3 H3 ALA 1 H2 ALA 1 -12.963 11.989 5.752 4 HA ALA 1 HA ALA 1 -12.382 14.248 5.459 5 HB3 ALA 1 HB1 ALA 1 -11.347 12.955 7.272 6 HB1 ALA 1 HB2 ALA 1 -10.290 14.239 6.686 7 HB2 ALA 1 HB3 ALA 1 -9.993 12.568 6.209 No H/Q in entry = 7 In of MODEL 34 1 H MET 2 H MET 2 -9.573 12.410 4.261 2 HA MET 2 HA MET 2 -8.788 14.603 2.570 3 HB2 MET 2 HB2 MET 2 -7.669 11.897 3.200 4 HB3 MET 2 HB3 MET 2 -7.069 12.778 1.802 5 HG2 MET 2 HG2 MET 2 -7.192 14.290 4.326 6 HG3 MET 2 HG3 MET 2 -6.020 12.976 4.261 7 HE2 MET 2 HE1 MET 2 -4.857 16.295 4.420 8 HE1 MET 2 HE2 MET 2 -6.592 16.317 4.108 9 HE3 MET 2 HE3 MET 2 -5.483 17.092 2.977 No H/Q in entry = 9 In of MODEL 34 1 H ASP 3 H ASP 3 -9.304 14.910 0.505 2 HA ASP 3 HA ASP 3 -11.210 13.343 -0.824 3 HB2 ASP 3 HB2 ASP 3 -10.673 14.713 -2.808 4 HB3 ASP 3 HB3 ASP 3 -10.875 15.697 -1.362 No H/Q in entry = 4 In of MODEL 34 1 H CYS 4 H CYS 4 -10.905 11.314 -1.463 2 HA CYS 4 HA CYS 4 -10.023 9.470 -2.459 3 HB2 CYS 4 HB2 CYS 4 -8.625 11.660 -3.976 4 HB3 CYS 4 HB3 CYS 4 -8.282 9.965 -4.305 No H/Q in entry = 4 In of MODEL 34 1 H THR 5 H THR 5 -8.858 8.160 -1.227 2 HA THR 5 HA THR 5 -6.696 8.921 0.374 3 HB THR 5 HB THR 5 -6.425 6.616 0.884 4 HG1 THR 5 HG1 THR 5 -6.818 5.034 -0.491 5 HG23 THR 5 HG21 THR 5 -8.392 6.550 1.879 6 HG22 THR 5 HG22 THR 5 -9.101 5.949 0.380 7 HG21 THR 5 HG23 THR 5 -9.064 7.682 0.706 No H/Q in entry = 7 In of MODEL 34 1 H THR 6 H THR 6 -4.786 9.630 -0.302 2 HA THR 6 HA THR 6 -3.596 8.395 -2.699 3 HB THR 6 HB THR 6 -2.157 10.650 -2.442 4 HG1 THR 6 HG1 THR 6 -4.736 11.370 -1.515 5 HG21 THR 6 HG21 THR 6 -4.121 9.777 -4.183 6 HG23 THR 6 HG22 THR 6 -3.065 11.174 -4.390 7 HG22 THR 6 HG23 THR 6 -4.663 11.376 -3.672 No H/Q in entry = 7 In of MODEL 34 1 H GLY 7 H GLY 7 -1.472 7.713 -2.652 2 HA3 GLY 7 HA2 GLY 7 0.606 8.149 -1.065 3 HA2 GLY 7 HA3 GLY 7 -0.414 7.219 0.022 No H/Q in entry = 3 In of MODEL 34 1 HA PRO 8 HA PRO 8 2.145 4.166 -2.297 2 HB2 PRO 8 HB2 PRO 8 2.817 2.639 -0.184 3 HB3 PRO 8 HB3 PRO 8 3.679 4.133 -0.574 4 HG2 PRO 8 HG2 PRO 8 1.553 3.651 1.477 5 HG3 PRO 8 HG3 PRO 8 3.049 4.593 1.615 6 HD2 PRO 8 HD2 PRO 8 0.596 5.711 1.164 7 HD3 PRO 8 HD3 PRO 8 2.121 6.442 0.626 No H/Q in entry = 7 In of MODEL 34 1 H CYS 9 H CYS 9 -0.094 3.433 0.382 2 HA CYS 9 HA CYS 9 -0.929 0.994 -0.996 3 HB2 CYS 9 HB2 CYS 9 -1.098 2.000 1.796 4 HB3 CYS 9 HB3 CYS 9 -2.381 0.925 1.252 No H/Q in entry = 4 In of MODEL 34 1 H CYS 10 H CYS 10 -1.770 2.871 -2.555 2 HA CYS 10 HA CYS 10 -4.577 2.666 -2.546 3 HB2 CYS 10 HB2 CYS 10 -4.712 5.369 -2.476 4 HB3 CYS 10 HB3 CYS 10 -5.040 4.340 -1.090 No H/Q in entry = 4 In of MODEL 34 1 H ARG 11 H ARG 11 -5.346 2.975 -4.551 2 HA ARG 11 HA ARG 11 -3.716 4.507 -6.455 3 HB2 ARG 11 HB2 ARG 11 -4.351 1.643 -6.516 4 HB3 ARG 11 HB3 ARG 11 -4.743 2.483 -8.010 5 HG2 ARG 11 HG2 ARG 11 -2.425 3.359 -8.067 6 HG3 ARG 11 HG3 ARG 11 -2.061 2.375 -6.649 7 HD2 ARG 11 HD2 ARG 11 -1.952 0.476 -7.845 8 HD3 ARG 11 HD3 ARG 11 -3.336 0.912 -8.845 9 HE ARG 11 HE ARG 11 -1.858 1.556 -10.444 10 HH11 ARG 11 HH11 ARG 11 -0.267 1.814 -7.349 11 HH12 ARG 11 HH12 ARG 11 1.248 2.306 -8.029 12 HH21 ARG 11 HH21 ARG 11 0.134 2.202 -11.340 13 HH22 ARG 11 HH22 ARG 11 1.476 2.527 -10.294 No H/Q in entry = 13 In of MODEL 34 1 H GLN 12 H GLN 12 -4.862 5.403 -8.215 2 HA GLN 12 HA GLN 12 -6.625 6.377 -9.268 3 HB2 GLN 12 HB2 GLN 12 -7.693 3.817 -8.347 4 HB3 GLN 12 HB3 GLN 12 -8.929 5.056 -8.517 5 HG2 GLN 12 HG2 GLN 12 -6.987 4.696 -10.733 6 HG3 GLN 12 HG3 GLN 12 -8.250 3.485 -10.516 7 HE21 GLN 12 HE21 GLN 12 -8.593 4.499 -12.770 8 HE22 GLN 12 HE22 GLN 12 -9.749 5.782 -12.833 No H/Q in entry = 8 In of MODEL 34 1 H CYS 13 H CYS 13 -8.293 5.243 -6.353 2 HA CYS 13 HA CYS 13 -8.211 7.776 -5.052 3 HB2 CYS 13 HB2 CYS 13 -10.496 7.138 -6.821 4 HB3 CYS 13 HB3 CYS 13 -10.911 7.770 -5.232 No H/Q in entry = 4 In of MODEL 34 1 H LYS 14 H LYS 14 -7.782 4.925 -4.486 2 HA LYS 14 HA LYS 14 -9.093 4.839 -1.948 3 HB2 LYS 14 HB2 LYS 14 -10.225 3.347 -4.203 4 HB3 LYS 14 HB3 LYS 14 -9.887 2.345 -2.799 5 HG2 LYS 14 HG2 LYS 14 -11.525 3.277 -1.569 6 HG3 LYS 14 HG3 LYS 14 -11.268 4.885 -2.248 7 HD2 LYS 14 HD2 LYS 14 -12.425 4.233 -4.285 8 HD3 LYS 14 HD3 LYS 14 -12.630 2.593 -3.664 9 HE2 LYS 14 HE2 LYS 14 -14.252 3.214 -2.170 10 HE3 LYS 14 HE3 LYS 14 -13.642 4.862 -2.028 11 HZ2 LYS 14 HZ1 LYS 14 -15.823 4.495 -3.271 12 HZ1 LYS 14 HZ2 LYS 14 -14.871 3.900 -4.536 13 HZ3 LYS 14 HZ3 LYS 14 -14.667 5.492 -4.001 No H/Q in entry = 13 In of MODEL 34 1 H LEU 15 H LEU 15 -8.373 3.024 -0.631 2 HA LEU 15 HA LEU 15 -5.636 2.535 -0.858 3 HB2 LEU 15 HB2 LEU 15 -5.905 0.966 0.962 4 HB3 LEU 15 HB3 LEU 15 -6.876 2.397 1.253 5 HG LEU 15 HG LEU 15 -8.746 0.866 0.101 6 HD11 LEU 15 HD11 LEU 15 -6.643 -0.989 1.103 7 HD13 LEU 15 HD12 LEU 15 -7.690 -1.126 -0.309 8 HD12 LEU 15 HD13 LEU 15 -8.340 -1.427 1.302 9 HD23 LEU 15 HD21 LEU 15 -9.001 0.000 2.643 10 HD22 LEU 15 HD22 LEU 15 -9.439 1.623 2.107 11 HD21 LEU 15 HD23 LEU 15 -7.876 1.339 2.874 No H/Q in entry = 11 In of MODEL 34 1 H LYS 16 H LYS 16 -4.424 0.902 -1.684 2 HA LYS 16 HA LYS 16 -5.417 -0.577 -3.844 3 HB2 LYS 16 HB2 LYS 16 -2.883 -0.415 -2.348 4 HB3 LYS 16 HB3 LYS 16 -3.164 -1.955 -3.150 5 HG2 LYS 16 HG2 LYS 16 -3.797 -0.252 -5.142 6 HG3 LYS 16 HG3 LYS 16 -2.579 0.693 -4.284 7 HD2 LYS 16 HD2 LYS 16 -1.412 -1.768 -4.353 8 HD3 LYS 16 HD3 LYS 16 -2.293 -1.752 -5.882 9 HE2 LYS 16 HE2 LYS 16 -1.215 0.686 -5.999 10 HE3 LYS 16 HE3 LYS 16 -0.004 -0.098 -4.984 11 HZ1 LYS 16 HZ1 LYS 16 -0.920 -1.215 -7.573 12 HZ3 LYS 16 HZ2 LYS 16 0.413 -1.703 -6.653 13 HZ2 LYS 16 HZ3 LYS 16 0.425 -0.199 -7.427 No H/Q in entry = 13 In of MODEL 34 1 HA PRO 17 HA PRO 17 -7.095 -4.304 -2.210 2 HB2 PRO 17 HB2 PRO 17 -5.844 -6.282 -3.623 3 HB3 PRO 17 HB3 PRO 17 -7.125 -5.263 -4.289 4 HG2 PRO 17 HG2 PRO 17 -4.159 -5.028 -4.605 5 HG3 PRO 17 HG3 PRO 17 -5.434 -4.827 -5.821 6 HD2 PRO 17 HD2 PRO 17 -4.223 -2.719 -4.660 7 HD3 PRO 17 HD3 PRO 17 -5.938 -2.682 -5.122 No H/Q in entry = 7 In of MODEL 34 1 H ALA 18 H ALA 18 -6.786 -5.729 -0.563 2 HA ALA 18 HA ALA 18 -4.518 -5.569 1.041 3 HB3 ALA 18 HB1 ALA 18 -6.896 -7.337 0.945 4 HB1 ALA 18 HB2 ALA 18 -6.295 -6.312 2.249 5 HB2 ALA 18 HB3 ALA 18 -5.525 -7.865 1.921 No H/Q in entry = 5 In of MODEL 34 1 H GLY 19 H GLY 19 -2.966 -7.236 1.614 2 HA3 GLY 19 HA2 GLY 19 -1.323 -8.753 1.099 3 HA2 GLY 19 HA3 GLY 19 -2.514 -9.549 0.080 No H/Q in entry = 3 In of MODEL 34 1 H THR 20 H THR 20 -1.711 -6.231 -0.520 2 HA THR 20 HA THR 20 -0.158 -7.068 -2.882 3 HB THR 20 HB THR 20 -1.972 -4.664 -2.607 4 HG1 THR 20 HG1 THR 20 -2.286 -7.158 -3.896 5 HG21 THR 20 HG21 THR 20 0.096 -4.655 -4.231 6 HG23 THR 20 HG22 THR 20 -1.472 -4.016 -4.725 7 HG22 THR 20 HG23 THR 20 -0.982 -5.634 -5.226 No H/Q in entry = 7 In of MODEL 34 1 H THR 21 H THR 21 1.870 -6.372 -2.955 2 HA THR 21 HA THR 21 3.077 -4.879 -0.936 3 HB THR 21 HB THR 21 4.484 -6.257 -2.231 4 HG1 THR 21 HG1 THR 21 5.333 -4.112 -1.726 5 HG21 THR 21 HG21 THR 21 2.900 -5.482 -4.418 6 HG23 THR 21 HG22 THR 21 4.196 -6.677 -4.376 7 HG22 THR 21 HG23 THR 21 4.556 -4.999 -4.783 No H/Q in entry = 7 In of MODEL 34 1 H CYS 22 H CYS 22 3.797 -2.754 -0.796 2 HA CYS 22 HA CYS 22 2.382 -0.872 -2.557 3 HB2 CYS 22 HB2 CYS 22 2.538 0.744 -0.746 4 HB3 CYS 22 HB3 CYS 22 1.812 -0.746 -0.154 No H/Q in entry = 4 In of MODEL 34 1 H TRP 23 H TRP 23 5.501 -1.544 -1.040 2 HA TRP 23 HA TRP 23 6.754 0.574 -2.615 3 HB2 TRP 23 HB2 TRP 23 7.323 0.435 -0.226 4 HB3 TRP 23 HB3 TRP 23 7.922 -1.203 -0.465 5 HD1 TRP 23 HD1 TRP 23 8.751 1.532 -3.002 6 HE1 TRP 23 HE1 TRP 23 11.278 2.011 -2.903 7 HE3 TRP 23 HE3 TRP 23 9.951 -1.286 1.091 8 HZ2 TRP 23 HZ2 TRP 23 13.488 1.289 -1.301 9 HZ3 TRP 23 HZ3 TRP 23 12.294 -1.338 1.841 10 HH2 TRP 23 HH2 TRP 23 14.024 -0.077 0.669 No H/Q in entry = 10 In of MODEL 34 1 H ARG 24 H ARG 24 7.790 -2.704 -1.742 2 HA ARG 24 HA ARG 24 8.781 -4.366 -2.939 3 HB2 ARG 24 HB2 ARG 24 6.579 -3.790 -4.323 4 HB3 ARG 24 HB3 ARG 24 7.762 -3.292 -5.524 5 HG2 ARG 24 HG2 ARG 24 8.748 -5.497 -5.525 6 HG3 ARG 24 HG3 ARG 24 7.660 -6.011 -4.234 7 HD2 ARG 24 HD2 ARG 24 5.914 -6.280 -5.635 8 HD3 ARG 24 HD3 ARG 24 6.346 -4.874 -6.607 9 HE ARG 24 HE ARG 24 8.180 -7.007 -7.008 10 HH11 ARG 24 HH11 ARG 24 4.974 -5.916 -7.851 11 HH12 ARG 24 HH12 ARG 24 4.938 -6.782 -9.350 12 HH21 ARG 24 HH21 ARG 24 8.134 -8.147 -8.979 13 HH22 ARG 24 HH22 ARG 24 6.731 -8.050 -9.990 No H/Q in entry = 13 In of MODEL 34 1 H THR 25 H THR 25 10.550 -4.827 -4.369 2 HA THR 25 HA THR 25 11.857 -2.655 -5.741 3 HB THR 25 HB THR 25 14.009 -3.054 -4.407 4 HG1 THR 25 HG1 THR 25 12.109 -4.068 -2.564 5 HG21 THR 25 HG21 THR 25 12.433 -1.037 -4.208 6 HG23 THR 25 HG22 THR 25 13.599 -1.332 -2.919 7 HG22 THR 25 HG23 THR 25 11.910 -1.788 -2.700 No H/Q in entry = 7 In of MODEL 34 1 H SER 26 H SER 26 13.226 -5.551 -4.243 2 HA SER 26 HA SER 26 13.031 -7.255 -6.453 3 HB2 SER 26 HB2 SER 26 14.758 -5.283 -7.100 4 HB3 SER 26 HB3 SER 26 15.869 -6.413 -6.327 5 HG SER 26 HG SER 26 14.489 -6.630 -8.711 No H/Q in entry = 5 In of MODEL 34 1 H VAL 27 H VAL 27 15.010 -6.244 -3.721 2 HA VAL 27 HA VAL 27 15.601 -9.059 -3.122 3 HB VAL 27 HB VAL 27 17.551 -7.571 -3.243 4 HG12 VAL 27 HG11 VAL 27 17.867 -5.873 -1.443 5 HG11 VAL 27 HG12 VAL 27 16.171 -6.091 -1.011 6 HG13 VAL 27 HG13 VAL 27 16.602 -5.471 -2.605 7 HG22 VAL 27 HG21 VAL 27 18.622 -8.604 -1.538 8 HG21 VAL 27 HG22 VAL 27 17.099 -9.486 -1.419 9 HG23 VAL 27 HG23 VAL 27 17.415 -8.124 -0.345 No H/Q in entry = 9 In of MODEL 34 1 H SER 28 H SER 28 14.057 -6.176 -1.876 2 HA SER 28 HA SER 28 13.020 -7.772 0.373 3 HB2 SER 28 HB2 SER 28 13.957 -4.906 0.341 4 HB3 SER 28 HB3 SER 28 12.864 -5.513 1.586 5 HG SER 28 HG SER 28 15.323 -6.774 0.980 No H/Q in entry = 5 In of MODEL 34 1 H SER 29 H SER 29 10.980 -8.233 -0.153 2 HA SER 29 HA SER 29 9.346 -6.191 -1.478 3 HB2 SER 29 HB2 SER 29 8.641 -9.093 -1.004 4 HB3 SER 29 HB3 SER 29 7.849 -7.963 -2.102 5 HG SER 29 HG SER 29 9.402 -8.235 -3.523 No H/Q in entry = 5 In of MODEL 34 1 H HIS 30 H HIS 30 7.038 -6.054 -0.776 2 HA HIS 30 HA HIS 30 6.715 -6.504 2.110 3 HB2 HIS 30 HB2 HIS 30 6.588 -3.935 0.621 4 HB3 HIS 30 HB3 HIS 30 5.374 -4.192 1.870 5 HD1 HIS 30 HD1 HIS 30 6.063 -3.583 4.172 6 HD2 HIS 30 HD2 HIS 30 9.332 -4.254 1.696 7 HE1 HIS 30 HE1 HIS 30 8.083 -2.998 5.552 8 HE2 HIS 30 HE2 HIS 30 10.043 -3.329 4.004 No H/Q in entry = 8 In of MODEL 34 1 H TYR 31 H TYR 31 4.257 -5.679 2.594 2 HA TYR 31 HA TYR 31 2.423 -6.509 0.514 3 HB2 TYR 31 HB2 TYR 31 3.096 -8.220 2.853 4 HB3 TYR 31 HB3 TYR 31 1.401 -8.120 2.389 5 HD1 TYR 31 HD1 TYR 31 1.561 -7.976 -0.535 6 HD2 TYR 31 HD2 TYR 31 3.800 -10.339 2.204 7 HE1 TYR 31 HE1 TYR 31 1.943 -9.648 -2.298 8 HE2 TYR 31 HE2 TYR 31 4.189 -12.016 0.449 9 HH TYR 31 HH TYR 31 3.081 -12.743 -1.682 No H/Q in entry = 9 In of MODEL 34 1 H CYS 32 H CYS 32 0.679 -5.263 0.622 2 HA CYS 32 HA CYS 32 0.254 -3.586 2.939 3 HB2 CYS 32 HB2 CYS 32 0.047 -2.847 0.496 4 HB3 CYS 32 HB3 CYS 32 -1.490 -3.705 0.483 No H/Q in entry = 4 In of MODEL 34 1 H THR 33 H THR 33 -1.758 -3.417 4.061 2 HA THR 33 HA THR 33 -3.070 -6.008 4.358 3 HB THR 33 HB THR 33 -2.331 -5.119 6.426 4 HG1 THR 33 HG1 THR 33 -5.072 -4.424 6.287 5 HG21 THR 33 HG21 THR 33 -3.151 -2.556 5.316 6 HG23 THR 33 HG22 THR 33 -1.942 -2.933 6.545 7 HG22 THR 33 HG23 THR 33 -3.642 -2.794 6.993 No H/Q in entry = 7 In of MODEL 34 1 H GLY 34 H GLY 34 -3.576 -3.390 2.477 2 HA3 GLY 34 HA2 GLY 34 -5.398 -2.515 1.393 3 HA2 GLY 34 HA3 GLY 34 -6.160 -4.065 1.712 No H/Q in entry = 3 In of MODEL 34 1 H ARG 35 H ARG 35 -5.095 -1.671 4.086 2 HA ARG 35 HA ARG 35 -7.914 -1.340 4.880 3 HB2 ARG 35 HB2 ARG 35 -6.041 -2.499 6.414 4 HB3 ARG 35 HB3 ARG 35 -5.767 -0.820 6.862 5 HG2 ARG 35 HG2 ARG 35 -8.432 -0.903 7.096 6 HG3 ARG 35 HG3 ARG 35 -8.053 -2.592 7.442 7 HD2 ARG 35 HD2 ARG 35 -7.780 -1.824 9.544 8 HD3 ARG 35 HD3 ARG 35 -6.185 -1.366 8.948 9 HE ARG 35 HE ARG 35 -7.696 0.801 8.378 10 HH11 ARG 35 HH11 ARG 35 -7.198 -1.051 11.293 11 HH12 ARG 35 HH12 ARG 35 -7.455 0.301 12.345 12 HH21 ARG 35 HH21 ARG 35 -8.034 2.580 9.759 13 HH22 ARG 35 HH22 ARG 35 -7.930 2.362 11.474 No H/Q in entry = 13 In of MODEL 34 1 H SER 36 H SER 36 -4.795 0.233 4.480 2 HA SER 36 HA SER 36 -6.063 2.742 3.905 3 HB2 SER 36 HB2 SER 36 -6.097 2.909 6.325 4 HB3 SER 36 HB3 SER 36 -4.391 2.474 6.414 5 HG SER 36 HG SER 36 -4.123 4.562 6.350 No H/Q in entry = 5 In of MODEL 34 1 H CYS 37 H CYS 37 -4.281 4.495 3.639 2 HA CYS 37 HA CYS 37 -2.412 3.485 1.751 3 HB2 CYS 37 HB2 CYS 37 -2.708 6.224 2.996 4 HB3 CYS 37 HB3 CYS 37 -1.588 5.853 1.690 No H/Q in entry = 4 In of MODEL 34 1 H GLU 38 H GLU 38 -2.269 4.267 5.134 2 HA GLU 38 HA GLU 38 0.510 4.563 5.427 3 HB2 GLU 38 HB2 GLU 38 -1.496 4.926 7.105 4 HB3 GLU 38 HB3 GLU 38 -1.114 3.277 7.581 5 HG2 GLU 38 HG2 GLU 38 1.348 4.376 7.616 6 HG3 GLU 38 HG3 GLU 38 0.362 5.774 8.044 No H/Q in entry = 6 In of MODEL 34 1 H CYS 39 H CYS 39 1.438 2.952 4.078 2 HA CYS 39 HA CYS 39 0.984 0.192 4.359 3 HB2 CYS 39 HB2 CYS 39 2.258 1.567 2.515 4 HB3 CYS 39 HB3 CYS 39 3.662 1.244 3.527 No H/Q in entry = 4 In of MODEL 34 1 HA PRO 40 HA PRO 40 3.059 -0.555 8.223 2 HB2 PRO 40 HB2 PRO 40 3.217 -3.257 8.080 3 HB3 PRO 40 HB3 PRO 40 1.707 -2.405 8.426 4 HG2 PRO 40 HG2 PRO 40 2.683 -3.554 5.839 5 HG3 PRO 40 HG3 PRO 40 1.064 -3.636 6.560 6 HD2 PRO 40 HD2 PRO 40 1.699 -1.886 4.592 7 HD3 PRO 40 HD3 PRO 40 0.503 -1.517 5.850 No H/Q in entry = 7 In of MODEL 34 1 H SER 41 H SER 41 5.004 -1.804 9.029 2 HA SER 41 HA SER 41 7.117 -1.761 6.976 3 HB2 SER 41 HB2 SER 41 7.464 0.002 8.599 4 HB3 SER 41 HB3 SER 41 7.283 -1.138 9.933 5 HG SER 41 HG SER 41 9.381 -1.256 9.757 No H/Q in entry = 5 In of MODEL 34 1 H TYR 42 H TYR 42 5.482 -4.044 7.531 2 HA TYR 42 HA TYR 42 7.359 -5.836 8.911 3 HB2 TYR 42 HB2 TYR 42 4.459 -6.298 8.182 4 HB3 TYR 42 HB3 TYR 42 5.484 -7.409 9.084 5 HD1 TYR 42 HD1 TYR 42 3.010 -4.990 9.402 6 HD2 TYR 42 HD2 TYR 42 6.642 -6.254 11.220 7 HE1 TYR 42 HE1 TYR 42 2.332 -3.900 11.499 8 HE2 TYR 42 HE2 TYR 42 5.975 -5.168 13.322 9 HH TYR 42 HH TYR 42 3.099 -4.412 14.171 No H/Q in entry = 9 In of MODEL 34 1 HA PRO 43 HA PRO 43 8.066 -6.856 4.478 2 HB2 PRO 43 HB2 PRO 43 10.663 -7.569 4.810 3 HB3 PRO 43 HB3 PRO 43 10.151 -5.892 4.584 4 HG2 PRO 43 HG2 PRO 43 10.831 -7.341 7.115 5 HG3 PRO 43 HG3 PRO 43 11.286 -5.704 6.606 6 HD2 PRO 43 HD2 PRO 43 9.262 -6.180 8.341 7 HD3 PRO 43 HD3 PRO 43 9.246 -4.814 7.207 No H/Q in entry = 7 In of MODEL 34 1 H GLY 44 H GLY 44 6.759 -8.693 4.497 2 HA3 GLY 44 HA2 GLY 44 7.487 -11.120 4.009 3 HA2 GLY 44 HA3 GLY 44 7.895 -11.118 5.718 No H/Q in entry = 3 In of MODEL 35 1 H1 ALA 1 H3 ALA 1 -14.389 5.374 6.243 2 H2 ALA 1 H2 ALA 1 -13.419 4.653 5.026 3 H3 ALA 1 H1 ALA 1 -12.846 4.743 6.641 4 HA ALA 1 HA ALA 1 -12.661 7.048 6.550 5 HB2 ALA 1 HB1 ALA 1 -11.541 6.419 3.893 6 HB1 ALA 1 HB2 ALA 1 -11.052 5.365 5.219 7 HB3 ALA 1 HB3 ALA 1 -10.766 7.102 5.322 No H/Q in entry = 7 In of MODEL 35 1 H MET 2 H MET 2 -12.249 8.702 4.446 2 HA MET 2 HA MET 2 -14.474 8.751 2.641 3 HB2 MET 2 HB2 MET 2 -15.513 10.797 3.493 4 HB3 MET 2 HB3 MET 2 -15.600 9.504 4.681 5 HG2 MET 2 HG2 MET 2 -14.257 10.568 6.145 6 HG3 MET 2 HG3 MET 2 -13.273 11.302 4.881 7 HE1 MET 2 HE1 MET 2 -13.806 12.458 7.359 8 HE3 MET 2 HE2 MET 2 -15.365 13.200 7.720 9 HE2 MET 2 HE3 MET 2 -14.103 14.142 6.926 No H/Q in entry = 9 In of MODEL 35 1 H ASP 3 H ASP 3 -11.632 8.850 2.423 2 HA ASP 3 HA ASP 3 -11.386 11.373 0.968 3 HB2 ASP 3 HB2 ASP 3 -9.574 10.430 3.166 4 HB3 ASP 3 HB3 ASP 3 -8.935 11.419 1.857 No H/Q in entry = 4 In of MODEL 35 1 H CYS 4 H CYS 4 -9.831 11.336 -0.724 2 HA CYS 4 HA CYS 4 -9.695 8.920 -2.136 3 HB2 CYS 4 HB2 CYS 4 -8.573 11.640 -2.451 4 HB3 CYS 4 HB3 CYS 4 -7.719 10.356 -3.301 No H/Q in entry = 4 In of MODEL 35 1 H THR 5 H THR 5 -7.462 10.441 0.093 2 HA THR 5 HA THR 5 -5.584 9.687 1.130 3 HB THR 5 HB THR 5 -5.860 6.909 0.136 4 HG1 THR 5 HG1 THR 5 -7.694 6.536 1.364 5 HG23 THR 5 HG21 THR 5 -5.507 6.307 2.413 6 HG22 THR 5 HG22 THR 5 -5.742 7.973 2.944 7 HG21 THR 5 HG23 THR 5 -4.328 7.545 1.980 No H/Q in entry = 7 In of MODEL 35 1 H THR 6 H THR 6 -3.467 9.717 0.606 2 HA THR 6 HA THR 6 -2.711 8.881 -2.113 3 HB THR 6 HB THR 6 -0.982 10.877 -1.779 4 HG1 THR 6 HG1 THR 6 -1.550 12.269 -0.329 5 HG23 THR 6 HG21 THR 6 -2.043 11.713 -3.522 6 HG22 THR 6 HG22 THR 6 -3.412 12.181 -2.513 7 HG21 THR 6 HG23 THR 6 -3.357 10.572 -3.234 No H/Q in entry = 7 In of MODEL 35 1 H GLY 7 H GLY 7 -0.798 7.810 -2.318 2 HA3 GLY 7 HA2 GLY 7 1.467 7.838 -0.859 3 HA2 GLY 7 HA3 GLY 7 0.407 6.849 0.135 No H/Q in entry = 3 In of MODEL 35 1 HA PRO 8 HA PRO 8 2.559 4.079 -2.924 2 HB2 PRO 8 HB2 PRO 8 3.319 2.198 -1.129 3 HB3 PRO 8 HB3 PRO 8 4.280 3.644 -1.460 4 HG2 PRO 8 HG2 PRO 8 2.389 3.104 0.797 5 HG3 PRO 8 HG3 PRO 8 3.991 3.862 0.838 6 HD2 PRO 8 HD2 PRO 8 1.690 5.296 0.893 7 HD3 PRO 8 HD3 PRO 8 3.181 5.904 0.147 No H/Q in entry = 7 In of MODEL 35 1 H CYS 9 H CYS 9 0.208 3.545 -0.384 2 HA CYS 9 HA CYS 9 -0.732 1.097 -1.683 3 HB2 CYS 9 HB2 CYS 9 -0.976 2.258 1.031 4 HB3 CYS 9 HB3 CYS 9 -2.369 1.356 0.446 No H/Q in entry = 4 In of MODEL 35 1 H CYS 10 H CYS 10 -1.098 3.744 -2.884 2 HA CYS 10 HA CYS 10 -4.044 3.777 -2.963 3 HB2 CYS 10 HB2 CYS 10 -2.106 6.086 -3.023 4 HB3 CYS 10 HB3 CYS 10 -3.759 6.239 -3.610 No H/Q in entry = 4 In of MODEL 35 1 H ARG 11 H ARG 11 -5.001 3.839 -4.959 2 HA ARG 11 HA ARG 11 -3.296 3.173 -7.198 3 HB2 ARG 11 HB2 ARG 11 -6.185 2.983 -6.583 4 HB3 ARG 11 HB3 ARG 11 -5.768 3.203 -8.277 5 HG2 ARG 11 HG2 ARG 11 -4.870 1.140 -8.468 6 HG3 ARG 11 HG3 ARG 11 -4.254 1.134 -6.815 7 HD2 ARG 11 HD2 ARG 11 -6.297 0.466 -5.925 8 HD3 ARG 11 HD3 ARG 11 -7.197 0.995 -7.345 9 HE ARG 11 HE ARG 11 -5.989 -1.557 -6.930 10 HH11 ARG 11 HH11 ARG 11 -6.845 0.774 -9.382 11 HH12 ARG 11 HH12 ARG 11 -6.961 -0.408 -10.642 12 HH21 ARG 11 HH21 ARG 11 -6.139 -3.112 -8.587 13 HH22 ARG 11 HH22 ARG 11 -6.560 -2.614 -10.191 No H/Q in entry = 13 In of MODEL 35 1 H GLN 12 H GLN 12 -6.216 5.094 -7.584 2 HA GLN 12 HA GLN 12 -4.567 7.228 -8.771 3 HB2 GLN 12 HB2 GLN 12 -6.006 5.778 -10.330 4 HB3 GLN 12 HB3 GLN 12 -7.386 6.605 -9.619 5 HG2 GLN 12 HG2 GLN 12 -5.145 8.224 -10.719 6 HG3 GLN 12 HG3 GLN 12 -6.286 7.466 -11.829 7 HE21 GLN 12 HE21 GLN 12 -5.643 10.184 -10.071 8 HE22 GLN 12 HE22 GLN 12 -7.226 10.874 -10.026 No H/Q in entry = 8 In of MODEL 35 1 H CYS 13 H CYS 13 -7.080 6.417 -6.555 2 HA CYS 13 HA CYS 13 -7.013 8.867 -5.226 3 HB2 CYS 13 HB2 CYS 13 -8.359 9.231 -7.556 4 HB3 CYS 13 HB3 CYS 13 -9.683 8.769 -6.491 No H/Q in entry = 4 In of MODEL 35 1 H LYS 14 H LYS 14 -7.050 6.103 -4.606 2 HA LYS 14 HA LYS 14 -8.970 6.105 -2.504 3 HB2 LYS 14 HB2 LYS 14 -9.539 4.564 -4.986 4 HB3 LYS 14 HB3 LYS 14 -9.895 3.789 -3.449 5 HG2 LYS 14 HG2 LYS 14 -11.068 6.136 -2.997 6 HG3 LYS 14 HG3 LYS 14 -11.191 6.102 -4.757 7 HD2 LYS 14 HD2 LYS 14 -11.955 3.655 -3.249 8 HD3 LYS 14 HD3 LYS 14 -13.054 5.034 -3.206 9 HE2 LYS 14 HE2 LYS 14 -13.497 3.356 -5.026 10 HE3 LYS 14 HE3 LYS 14 -13.303 5.024 -5.564 11 HZ3 LYS 14 HZ1 LYS 14 -11.133 4.568 -6.337 12 HZ2 LYS 14 HZ2 LYS 14 -12.105 3.308 -6.911 13 HZ1 LYS 14 HZ3 LYS 14 -11.088 3.054 -5.583 No H/Q in entry = 13 In of MODEL 35 1 H LEU 15 H LEU 15 -8.570 4.512 -0.961 2 HA LEU 15 HA LEU 15 -5.944 3.584 -0.761 3 HB2 LEU 15 HB2 LEU 15 -8.154 3.717 0.900 4 HB3 LEU 15 HB3 LEU 15 -7.863 1.994 0.755 5 HG LEU 15 HG LEU 15 -5.495 3.671 1.344 6 HD12 LEU 15 HD11 LEU 15 -7.618 3.131 3.415 7 HD11 LEU 15 HD12 LEU 15 -7.203 4.712 2.754 8 HD13 LEU 15 HD13 LEU 15 -6.022 3.819 3.712 9 HD23 LEU 15 HD21 LEU 15 -6.262 1.273 2.898 10 HD22 LEU 15 HD22 LEU 15 -4.690 1.762 2.264 11 HD21 LEU 15 HD23 LEU 15 -5.887 1.037 1.191 No H/Q in entry = 11 In of MODEL 35 1 H LYS 16 H LYS 16 -4.954 2.016 -1.828 2 HA LYS 16 HA LYS 16 -6.177 0.245 -3.592 3 HB2 LYS 16 HB2 LYS 16 -3.492 0.200 -2.229 4 HB3 LYS 16 HB3 LYS 16 -3.972 -1.050 -3.368 5 HG2 LYS 16 HG2 LYS 16 -4.524 1.127 -4.834 6 HG3 LYS 16 HG3 LYS 16 -3.208 1.756 -3.840 7 HD2 LYS 16 HD2 LYS 16 -3.085 -0.787 -5.460 8 HD3 LYS 16 HD3 LYS 16 -2.432 0.770 -5.976 9 HE2 LYS 16 HE2 LYS 16 -1.103 0.715 -3.783 10 HE3 LYS 16 HE3 LYS 16 -1.529 -0.994 -3.721 11 HZ3 LYS 16 HZ1 LYS 16 0.497 -0.992 -4.799 12 HZ2 LYS 16 HZ2 LYS 16 0.168 0.418 -5.673 13 HZ1 LYS 16 HZ3 LYS 16 -0.587 -1.035 -6.098 No H/Q in entry = 13 In of MODEL 35 1 HA PRO 17 HA PRO 17 -7.761 -3.058 -1.142 2 HB2 PRO 17 HB2 PRO 17 -7.259 -5.219 -2.713 3 HB3 PRO 17 HB3 PRO 17 -8.518 -4.034 -3.079 4 HG2 PRO 17 HG2 PRO 17 -5.751 -4.266 -4.199 5 HG3 PRO 17 HG3 PRO 17 -7.274 -3.925 -5.041 6 HD2 PRO 17 HD2 PRO 17 -5.511 -1.980 -4.395 7 HD3 PRO 17 HD3 PRO 17 -7.264 -1.702 -4.424 No H/Q in entry = 7 In of MODEL 35 1 H ALA 18 H ALA 18 -7.146 -4.531 0.385 2 HA ALA 18 HA ALA 18 -4.504 -4.585 1.269 3 HB1 ALA 18 HB1 ALA 18 -6.853 -5.297 2.360 4 HB3 ALA 18 HB2 ALA 18 -5.289 -5.762 3.029 5 HB2 ALA 18 HB3 ALA 18 -6.185 -6.892 2.014 No H/Q in entry = 5 In of MODEL 35 1 H GLY 19 H GLY 19 -2.767 -5.634 0.566 2 HA3 GLY 19 HA2 GLY 19 -1.898 -7.942 0.112 3 HA2 GLY 19 HA3 GLY 19 -3.179 -8.050 -1.086 No H/Q in entry = 3 In of MODEL 35 1 H THR 20 H THR 20 -2.719 -5.168 -1.807 2 HA THR 20 HA THR 20 -0.924 -5.622 -3.948 3 HB THR 20 HB THR 20 -1.748 -2.897 -2.972 4 HG1 THR 20 HG1 THR 20 -3.736 -3.241 -3.572 5 HG21 THR 20 HG21 THR 20 -1.333 -4.016 -5.732 6 HG23 THR 20 HG22 THR 20 -0.271 -2.893 -4.883 7 HG22 THR 20 HG23 THR 20 -1.892 -2.386 -5.359 No H/Q in entry = 7 In of MODEL 35 1 H THR 21 H THR 21 1.217 -5.607 -3.923 2 HA THR 21 HA THR 21 2.656 -4.637 -1.623 3 HB THR 21 HB THR 21 4.441 -5.305 -3.740 4 HG1 THR 21 HG1 THR 21 3.109 -6.528 -4.854 5 HG21 THR 21 HG21 THR 21 3.683 -6.432 -1.117 6 HG23 THR 21 HG22 THR 21 5.264 -5.964 -1.743 7 HG22 THR 21 HG23 THR 21 4.533 -7.489 -2.244 No H/Q in entry = 7 In of MODEL 35 1 H CYS 22 H CYS 22 3.986 -2.882 -1.487 2 HA CYS 22 HA CYS 22 3.768 -0.944 -3.684 3 HB2 CYS 22 HB2 CYS 22 4.410 0.738 -1.940 4 HB3 CYS 22 HB3 CYS 22 2.885 -0.083 -1.623 No H/Q in entry = 4 In of MODEL 35 1 H TRP 23 H TRP 23 6.081 -2.395 -1.430 2 HA TRP 23 HA TRP 23 8.262 -1.419 -3.155 3 HB2 TRP 23 HB2 TRP 23 8.128 -0.669 -0.683 4 HB3 TRP 23 HB3 TRP 23 8.644 -2.309 -0.307 5 HD1 TRP 23 HD1 TRP 23 9.970 0.041 -3.096 6 HE1 TRP 23 HE1 TRP 23 12.513 0.284 -2.780 7 HE3 TRP 23 HE3 TRP 23 10.520 -2.683 1.196 8 HZ2 TRP 23 HZ2 TRP 23 14.490 -0.567 -0.954 9 HZ3 TRP 23 HZ3 TRP 23 12.770 -2.920 2.162 10 HH2 TRP 23 HH2 TRP 23 14.714 -1.884 1.108 No H/Q in entry = 10 In of MODEL 35 1 H ARG 24 H ARG 24 9.865 -2.840 -3.795 2 HA ARG 24 HA ARG 24 10.190 -5.465 -2.855 3 HB2 ARG 24 HB2 ARG 24 7.920 -5.655 -3.965 4 HB3 ARG 24 HB3 ARG 24 8.733 -5.359 -5.495 5 HG2 ARG 24 HG2 ARG 24 9.807 -7.395 -5.476 6 HG3 ARG 24 HG3 ARG 24 9.689 -7.559 -3.723 7 HD2 ARG 24 HD2 ARG 24 7.928 -8.877 -4.059 8 HD3 ARG 24 HD3 ARG 24 7.051 -7.446 -4.596 9 HE ARG 24 HE ARG 24 8.058 -9.583 -6.236 10 HH11 ARG 24 HH11 ARG 24 7.069 -6.237 -6.180 11 HH12 ARG 24 HH12 ARG 24 6.703 -6.187 -7.871 12 HH21 ARG 24 HH21 ARG 24 7.577 -9.519 -8.461 13 HH22 ARG 24 HH22 ARG 24 6.990 -8.050 -9.166 No H/Q in entry = 13 In of MODEL 35 1 H THR 25 H THR 25 12.353 -4.916 -3.027 2 HA THR 25 HA THR 25 13.469 -4.072 -5.549 3 HB THR 25 HB THR 25 14.454 -3.184 -3.539 4 HG1 THR 25 HG1 THR 25 16.605 -3.757 -3.911 5 HG22 THR 25 HG21 THR 25 15.750 -4.669 -2.008 6 HG21 THR 25 HG22 THR 25 14.932 -6.042 -2.752 7 HG23 THR 25 HG23 THR 25 13.997 -4.821 -1.889 No H/Q in entry = 7 In of MODEL 35 1 H SER 26 H SER 26 13.312 -7.020 -3.644 2 HA SER 26 HA SER 26 13.594 -8.725 -5.840 3 HB2 SER 26 HB2 SER 26 15.890 -8.072 -6.013 4 HB3 SER 26 HB3 SER 26 16.134 -8.247 -4.275 5 HG SER 26 HG SER 26 16.860 -10.135 -4.938 No H/Q in entry = 5 In of MODEL 35 1 H VAL 27 H VAL 27 14.204 -8.300 -2.398 2 HA VAL 27 HA VAL 27 13.042 -10.967 -1.926 3 HB VAL 27 HB VAL 27 15.393 -10.844 -1.224 4 HG13 VAL 27 HG11 VAL 27 16.127 -9.386 0.539 5 HG12 VAL 27 HG12 VAL 27 14.499 -8.736 0.736 6 HG11 VAL 27 HG13 VAL 27 15.406 -8.410 -0.740 7 HG22 VAL 27 HG21 VAL 27 15.052 -12.086 0.640 8 HG21 VAL 27 HG22 VAL 27 13.369 -11.966 0.126 9 HG23 VAL 27 HG23 VAL 27 13.988 -10.888 1.377 No H/Q in entry = 9 In of MODEL 35 1 H SER 28 H SER 28 13.171 -7.615 -0.866 2 HA SER 28 HA SER 28 11.416 -7.817 1.317 3 HB2 SER 28 HB2 SER 28 12.407 -5.605 -0.414 4 HB3 SER 28 HB3 SER 28 10.975 -5.291 0.567 5 HG SER 28 HG SER 28 12.311 -6.178 2.354 No H/Q in entry = 5 In of MODEL 35 1 H SER 29 H SER 29 9.202 -7.124 1.484 2 HA SER 29 HA SER 29 7.572 -6.743 -0.817 3 HB2 SER 29 HB2 SER 29 6.212 -8.922 -0.252 4 HB3 SER 29 HB3 SER 29 7.621 -9.010 -1.309 5 HG SER 29 HG SER 29 7.651 -9.506 1.486 No H/Q in entry = 5 In of MODEL 35 1 H HIS 30 H HIS 30 6.284 -5.231 0.000 2 HA HIS 30 HA HIS 30 5.057 -5.718 2.636 3 HB2 HIS 30 HB2 HIS 30 5.628 -3.016 1.404 4 HB3 HIS 30 HB3 HIS 30 5.028 -3.335 3.028 5 HD1 HIS 30 HD1 HIS 30 6.739 -3.660 4.827 6 HD2 HIS 30 HD2 HIS 30 8.385 -3.841 1.016 7 HE1 HIS 30 HE1 HIS 30 9.228 -3.739 5.173 8 HE2 HIS 30 HE2 HIS 30 10.206 -3.763 2.851 No H/Q in entry = 8 In of MODEL 35 1 H TYR 31 H TYR 31 3.157 -6.627 1.964 2 HA TYR 31 HA TYR 31 1.619 -5.586 -0.208 3 HB2 TYR 31 HB2 TYR 31 0.784 -7.482 1.997 4 HB3 TYR 31 HB3 TYR 31 -0.083 -7.200 0.491 5 HD1 TYR 31 HD1 TYR 31 1.892 -9.492 2.071 6 HD2 TYR 31 HD2 TYR 31 1.665 -7.428 -1.641 7 HE1 TYR 31 HE1 TYR 31 3.185 -11.289 1.000 8 HE2 TYR 31 HE2 TYR 31 2.955 -9.219 -2.724 9 HH TYR 31 HH TYR 31 4.756 -11.050 -1.727 No H/Q in entry = 9 In of MODEL 35 1 H CYS 32 H CYS 32 -0.482 -4.625 -0.067 2 HA CYS 32 HA CYS 32 -0.622 -2.569 1.917 3 HB2 CYS 32 HB2 CYS 32 -2.359 -3.374 -0.402 4 HB3 CYS 32 HB3 CYS 32 -2.888 -2.141 0.737 No H/Q in entry = 4 In of MODEL 35 1 H THR 33 H THR 33 -2.187 -2.260 3.509 2 HA THR 33 HA THR 33 -3.350 -4.733 4.526 3 HB THR 33 HB THR 33 -3.849 -3.264 6.547 4 HG1 THR 33 HG1 THR 33 -3.567 -1.287 5.232 5 HG21 THR 33 HG21 THR 33 -1.463 -4.495 5.781 6 HG23 THR 33 HG22 THR 33 -1.971 -4.040 7.408 7 HG22 THR 33 HG23 THR 33 -1.010 -2.923 6.438 No H/Q in entry = 7 In of MODEL 35 1 H GLY 34 H GLY 34 -4.374 -2.602 2.357 2 HA3 GLY 34 HA2 GLY 34 -6.417 -1.841 1.637 3 HA2 GLY 34 HA3 GLY 34 -7.048 -3.281 2.420 No H/Q in entry = 3 In of MODEL 35 1 H ARG 35 H ARG 35 -5.420 -0.794 4.244 2 HA ARG 35 HA ARG 35 -7.994 0.256 5.173 3 HB2 ARG 35 HB2 ARG 35 -7.045 0.205 7.529 4 HB3 ARG 35 HB3 ARG 35 -7.529 -1.343 6.849 5 HG2 ARG 35 HG2 ARG 35 -5.178 -1.804 6.286 6 HG3 ARG 35 HG3 ARG 35 -4.719 -0.278 7.045 7 HD2 ARG 35 HD2 ARG 35 -4.347 -2.043 8.620 8 HD3 ARG 35 HD3 ARG 35 -5.735 -1.101 9.162 9 HE ARG 35 HE ARG 35 -6.607 -3.280 7.597 10 HH11 ARG 35 HH11 ARG 35 -5.257 -2.560 10.734 11 HH12 ARG 35 HH12 ARG 35 -5.977 -3.938 11.498 12 HH21 ARG 35 HH21 ARG 35 -7.554 -5.092 8.600 13 HH22 ARG 35 HH22 ARG 35 -7.280 -5.376 10.287 No H/Q in entry = 13 In of MODEL 35 1 H SER 36 H SER 36 -4.474 0.596 5.268 2 HA SER 36 HA SER 36 -4.843 3.519 5.289 3 HB2 SER 36 HB2 SER 36 -3.057 1.785 6.911 4 HB3 SER 36 HB3 SER 36 -2.377 3.306 6.334 5 HG SER 36 HG SER 36 -3.770 4.412 7.538 No H/Q in entry = 5 In of MODEL 35 1 H CYS 37 H CYS 37 -3.642 4.716 3.874 2 HA CYS 37 HA CYS 37 -2.527 3.327 1.629 3 HB2 CYS 37 HB2 CYS 37 -3.824 5.492 1.509 4 HB3 CYS 37 HB3 CYS 37 -2.407 6.294 2.178 No H/Q in entry = 4 In of MODEL 35 1 H GLU 38 H GLU 38 -1.270 4.377 4.594 2 HA GLU 38 HA GLU 38 1.410 4.886 3.636 3 HB2 GLU 38 HB2 GLU 38 0.171 4.749 6.379 4 HB3 GLU 38 HB3 GLU 38 1.905 4.923 6.147 5 HG2 GLU 38 HG2 GLU 38 1.653 7.027 5.108 6 HG3 GLU 38 HG3 GLU 38 -0.089 6.814 4.941 No H/Q in entry = 6 In of MODEL 35 1 H CYS 39 H CYS 39 2.396 3.127 2.815 2 HA CYS 39 HA CYS 39 2.012 0.478 3.609 3 HB2 CYS 39 HB2 CYS 39 3.763 1.919 1.820 4 HB3 CYS 39 HB3 CYS 39 4.651 0.647 2.652 No H/Q in entry = 4 In of MODEL 35 1 HA PRO 40 HA PRO 40 4.250 0.126 7.398 2 HB2 PRO 40 HB2 PRO 40 4.958 -2.491 7.325 3 HB3 PRO 40 HB3 PRO 40 3.299 -1.957 7.618 4 HG2 PRO 40 HG2 PRO 40 4.554 -2.936 5.082 5 HG3 PRO 40 HG3 PRO 40 2.966 -3.329 5.769 6 HD2 PRO 40 HD2 PRO 40 3.287 -1.527 3.771 7 HD3 PRO 40 HD3 PRO 40 2.009 -1.381 4.994 No H/Q in entry = 7 In of MODEL 35 1 H SER 41 H SER 41 6.388 -0.846 8.254 2 HA SER 41 HA SER 41 8.503 -0.134 6.341 3 HB2 SER 41 HB2 SER 41 8.501 1.276 8.307 4 HB3 SER 41 HB3 SER 41 8.491 -0.134 9.367 5 HG SER 41 HG SER 41 10.583 1.123 8.278 No H/Q in entry = 5 In of MODEL 35 1 H TYR 42 H TYR 42 7.370 -2.633 8.501 2 HA TYR 42 HA TYR 42 9.742 -4.256 8.156 3 HB2 TYR 42 HB2 TYR 42 8.386 -5.949 9.462 4 HB3 TYR 42 HB3 TYR 42 8.708 -4.431 10.294 5 HD1 TYR 42 HD1 TYR 42 6.926 -2.941 10.886 6 HD2 TYR 42 HD2 TYR 42 6.127 -6.440 8.602 7 HE1 TYR 42 HE1 TYR 42 4.518 -2.645 11.286 8 HE2 TYR 42 HE2 TYR 42 3.717 -6.154 8.995 9 HH TYR 42 HH TYR 42 2.153 -4.261 9.551 No H/Q in entry = 9 In of MODEL 35 1 HA PRO 43 HA PRO 43 8.704 -6.513 4.526 2 HB2 PRO 43 HB2 PRO 43 9.252 -8.965 6.130 3 HB3 PRO 43 HB3 PRO 43 9.913 -8.472 4.567 4 HG2 PRO 43 HG2 PRO 43 11.379 -8.274 6.779 5 HG3 PRO 43 HG3 PRO 43 11.450 -7.022 5.525 6 HD2 PRO 43 HD2 PRO 43 10.087 -6.974 8.179 7 HD3 PRO 43 HD3 PRO 43 10.898 -5.661 7.301 No H/Q in entry = 7 In of MODEL 35 1 H GLY 44 H GLY 44 7.441 -8.653 3.925 2 HA3 GLY 44 HA2 GLY 44 5.222 -9.216 5.711 3 HA2 GLY 44 HA3 GLY 44 4.796 -8.355 4.240 No H/Q in entry = 3 In of MODEL 36 1 H1 ALA 1 H1 ALA 1 -15.157 16.825 -2.907 2 H2 ALA 1 H3 ALA 1 -16.439 15.688 -2.874 3 H3 ALA 1 H2 ALA 1 -15.952 16.472 -1.427 4 HA ALA 1 HA ALA 1 -15.056 14.387 -1.286 5 HB2 ALA 1 HB1 ALA 1 -14.349 14.761 -4.184 6 HB1 ALA 1 HB2 ALA 1 -15.395 13.539 -3.460 7 HB3 ALA 1 HB3 ALA 1 -13.654 13.481 -3.189 No H/Q in entry = 7 In of MODEL 36 1 H MET 2 H MET 2 -13.765 15.255 0.271 2 HA MET 2 HA MET 2 -11.371 16.728 -0.559 3 HB2 MET 2 HB2 MET 2 -13.107 17.332 1.395 4 HB3 MET 2 HB3 MET 2 -11.995 16.330 2.316 5 HG2 MET 2 HG2 MET 2 -11.346 18.620 2.533 6 HG3 MET 2 HG3 MET 2 -10.136 17.773 1.571 7 HE3 MET 2 HE1 MET 2 -12.862 21.130 0.732 8 HE2 MET 2 HE2 MET 2 -11.210 21.537 1.197 9 HE1 MET 2 HE3 MET 2 -12.171 20.459 2.209 No H/Q in entry = 9 In of MODEL 36 1 H ASP 3 H ASP 3 -9.296 16.141 0.183 2 HA ASP 3 HA ASP 3 -7.594 14.694 0.610 3 HB2 ASP 3 HB2 ASP 3 -9.569 13.174 2.318 4 HB3 ASP 3 HB3 ASP 3 -7.815 13.194 2.470 No H/Q in entry = 4 In of MODEL 36 1 H CYS 4 H CYS 4 -6.784 12.535 0.165 2 HA CYS 4 HA CYS 4 -8.535 10.614 -1.074 3 HB2 CYS 4 HB2 CYS 4 -7.260 12.604 -2.694 4 HB3 CYS 4 HB3 CYS 4 -6.556 11.034 -3.065 No H/Q in entry = 4 In of MODEL 36 1 H THR 5 H THR 5 -7.788 8.671 -0.564 2 HA THR 5 HA THR 5 -5.361 8.251 0.775 3 HB THR 5 HB THR 5 -6.004 5.762 -0.187 4 HG1 THR 5 HG1 THR 5 -8.258 5.680 -0.241 5 HG23 THR 5 HG21 THR 5 -6.235 5.435 1.980 6 HG22 THR 5 HG22 THR 5 -7.796 6.254 1.937 7 HG21 THR 5 HG23 THR 5 -6.325 7.176 2.248 No H/Q in entry = 7 In of MODEL 36 1 H THR 6 H THR 6 -3.438 8.607 -0.136 2 HA THR 6 HA THR 6 -2.945 7.478 -2.813 3 HB THR 6 HB THR 6 -1.175 9.641 -1.834 4 HG1 THR 6 HG1 THR 6 -2.650 11.115 -1.729 5 HG23 THR 6 HG21 THR 6 -0.723 8.936 -4.018 6 HG22 THR 6 HG22 THR 6 -1.597 10.457 -4.193 7 HG21 THR 6 HG23 THR 6 -2.431 8.925 -4.459 No H/Q in entry = 7 In of MODEL 36 1 H GLY 7 H GLY 7 -0.493 7.141 -3.167 2 HA3 GLY 7 HA2 GLY 7 1.622 6.651 -2.008 3 HA2 GLY 7 HA3 GLY 7 0.656 5.954 -0.716 No H/Q in entry = 3 In of MODEL 36 1 HA PRO 8 HA PRO 8 2.193 2.802 -4.047 2 HB2 PRO 8 HB2 PRO 8 3.383 1.679 -1.558 3 HB3 PRO 8 HB3 PRO 8 4.044 1.735 -3.196 4 HG2 PRO 8 HG2 PRO 8 4.943 3.388 -1.312 5 HG3 PRO 8 HG3 PRO 8 4.735 3.938 -2.985 6 HD2 PRO 8 HD2 PRO 8 3.041 4.473 -0.587 7 HD3 PRO 8 HD3 PRO 8 3.427 5.533 -1.958 No H/Q in entry = 7 In of MODEL 36 1 H CYS 9 H CYS 9 0.749 2.756 -0.862 2 HA CYS 9 HA CYS 9 -0.582 0.210 -1.492 3 HB2 CYS 9 HB2 CYS 9 0.767 0.462 0.658 4 HB3 CYS 9 HB3 CYS 9 -0.501 1.553 1.206 No H/Q in entry = 4 In of MODEL 36 1 H CYS 10 H CYS 10 -1.321 2.923 -2.489 2 HA CYS 10 HA CYS 10 -4.143 2.707 -1.970 3 HB2 CYS 10 HB2 CYS 10 -2.513 4.938 -0.830 4 HB3 CYS 10 HB3 CYS 10 -4.133 5.290 -1.420 No H/Q in entry = 4 In of MODEL 36 1 H ARG 11 H ARG 11 -4.826 2.695 -4.008 2 HA ARG 11 HA ARG 11 -3.891 4.841 -5.798 3 HB2 ARG 11 HB2 ARG 11 -4.155 1.914 -6.271 4 HB3 ARG 11 HB3 ARG 11 -4.580 2.992 -7.594 5 HG2 ARG 11 HG2 ARG 11 -2.007 3.500 -6.228 6 HG3 ARG 11 HG3 ARG 11 -2.119 2.050 -7.227 7 HD2 ARG 11 HD2 ARG 11 -2.400 3.239 -9.165 8 HD3 ARG 11 HD3 ARG 11 -3.124 4.619 -8.340 9 HE ARG 11 HE ARG 11 -0.475 4.459 -7.515 10 HH11 ARG 11 HH11 ARG 11 -2.246 5.029 -10.468 11 HH12 ARG 11 HH12 ARG 11 -1.014 6.028 -11.162 12 HH21 ARG 11 HH21 ARG 11 1.147 5.773 -8.426 13 HH22 ARG 11 HH22 ARG 11 0.913 6.450 -10.003 No H/Q in entry = 13 In of MODEL 36 1 H GLN 12 H GLN 12 -5.423 5.821 -7.104 2 HA GLN 12 HA GLN 12 -7.474 6.570 -7.753 3 HB2 GLN 12 HB2 GLN 12 -7.865 3.671 -7.395 4 HB3 GLN 12 HB3 GLN 12 -9.333 4.636 -7.369 5 HG2 GLN 12 HG2 GLN 12 -7.341 5.010 -9.559 6 HG3 GLN 12 HG3 GLN 12 -8.465 3.653 -9.605 7 HE21 GLN 12 HE21 GLN 12 -9.131 4.785 -11.597 8 HE22 GLN 12 HE22 GLN 12 -10.330 6.022 -11.468 No H/Q in entry = 8 In of MODEL 36 1 H CYS 13 H CYS 13 -6.576 6.328 -4.789 2 HA CYS 13 HA CYS 13 -7.311 7.212 -2.825 3 HB2 CYS 13 HB2 CYS 13 -9.931 7.794 -4.216 4 HB3 CYS 13 HB3 CYS 13 -9.321 8.533 -2.740 No H/Q in entry = 4 In of MODEL 36 1 H LYS 14 H LYS 14 -7.363 4.531 -3.071 2 HA LYS 14 HA LYS 14 -9.473 3.811 -1.238 3 HB2 LYS 14 HB2 LYS 14 -9.437 2.886 -4.067 4 HB3 LYS 14 HB3 LYS 14 -9.854 1.705 -2.834 5 HG2 LYS 14 HG2 LYS 14 -11.583 3.352 -2.017 6 HG3 LYS 14 HG3 LYS 14 -11.267 4.272 -3.489 7 HD2 LYS 14 HD2 LYS 14 -11.689 2.005 -4.686 8 HD3 LYS 14 HD3 LYS 14 -12.484 1.556 -3.176 9 HE2 LYS 14 HE2 LYS 14 -14.190 3.050 -3.469 10 HE3 LYS 14 HE3 LYS 14 -13.197 4.163 -4.410 11 HZ3 LYS 14 HZ1 LYS 14 -13.545 2.991 -6.333 12 HZ2 LYS 14 HZ2 LYS 14 -15.034 2.765 -5.563 13 HZ1 LYS 14 HZ3 LYS 14 -13.874 1.534 -5.537 No H/Q in entry = 13 In of MODEL 36 1 H LEU 15 H LEU 15 -8.619 2.528 0.261 2 HA LEU 15 HA LEU 15 -6.005 1.731 0.391 3 HB2 LEU 15 HB2 LEU 15 -8.500 0.847 1.728 4 HB3 LEU 15 HB3 LEU 15 -7.105 -0.203 1.889 5 HG LEU 15 HG LEU 15 -7.368 1.392 3.770 6 HD12 LEU 15 HD11 LEU 15 -4.998 2.279 3.643 7 HD11 LEU 15 HD12 LEU 15 -4.915 1.543 2.043 8 HD13 LEU 15 HD13 LEU 15 -5.198 0.536 3.463 9 HD22 LEU 15 HD21 LEU 15 -8.293 3.283 2.588 10 HD21 LEU 15 HD22 LEU 15 -6.819 3.448 1.634 11 HD23 LEU 15 HD23 LEU 15 -6.785 3.759 3.370 No H/Q in entry = 11 In of MODEL 36 1 H LYS 16 H LYS 16 -4.807 0.338 -0.711 2 HA LYS 16 HA LYS 16 -5.657 -1.240 -2.789 3 HB2 LYS 16 HB2 LYS 16 -3.228 -0.670 -1.630 4 HB3 LYS 16 HB3 LYS 16 -3.377 -2.401 -1.358 5 HG2 LYS 16 HG2 LYS 16 -3.123 -2.901 -3.535 6 HG3 LYS 16 HG3 LYS 16 -4.036 -1.491 -4.075 7 HD2 LYS 16 HD2 LYS 16 -1.374 -1.047 -2.826 8 HD3 LYS 16 HD3 LYS 16 -1.426 -1.694 -4.467 9 HE2 LYS 16 HE2 LYS 16 -3.106 0.253 -4.883 10 HE3 LYS 16 HE3 LYS 16 -2.375 0.946 -3.436 11 HZ1 LYS 16 HZ1 LYS 16 -0.185 0.362 -4.734 12 HZ3 LYS 16 HZ2 LYS 16 -1.016 1.807 -5.022 13 HZ2 LYS 16 HZ3 LYS 16 -1.203 0.499 -6.079 No H/Q in entry = 13 In of MODEL 36 1 HA PRO 17 HA PRO 17 -7.745 -4.823 -1.321 2 HB2 PRO 17 HB2 PRO 17 -5.843 -6.414 -2.970 3 HB3 PRO 17 HB3 PRO 17 -7.610 -6.423 -2.966 4 HG2 PRO 17 HG2 PRO 17 -6.259 -5.233 -4.929 5 HG3 PRO 17 HG3 PRO 17 -7.756 -4.528 -4.291 6 HD2 PRO 17 HD2 PRO 17 -4.925 -3.708 -3.830 7 HD3 PRO 17 HD3 PRO 17 -6.384 -2.706 -3.966 No H/Q in entry = 7 In of MODEL 36 1 H ALA 18 H ALA 18 -7.424 -5.481 0.708 2 HA ALA 18 HA ALA 18 -4.964 -5.831 1.971 3 HB3 ALA 18 HB1 ALA 18 -6.515 -7.372 3.507 4 HB2 ALA 18 HB2 ALA 18 -7.770 -6.534 2.594 5 HB1 ALA 18 HB3 ALA 18 -6.594 -5.610 3.530 No H/Q in entry = 5 In of MODEL 36 1 H GLY 19 H GLY 19 -3.438 -7.274 1.527 2 HA3 GLY 19 HA2 GLY 19 -2.887 -9.674 1.798 3 HA2 GLY 19 HA3 GLY 19 -4.284 -10.008 0.786 No H/Q in entry = 3 In of MODEL 36 1 H THR 20 H THR 20 -2.476 -7.268 -0.163 2 HA THR 20 HA THR 20 -1.205 -8.849 -2.301 3 HB THR 20 HB THR 20 -3.016 -7.272 -3.015 4 HG1 THR 20 HG1 THR 20 -0.592 -6.319 -4.058 5 HG21 THR 20 HG21 THR 20 -1.079 -5.157 -2.113 6 HG23 THR 20 HG22 THR 20 -2.705 -5.440 -1.491 7 HG22 THR 20 HG23 THR 20 -2.480 -4.879 -3.148 No H/Q in entry = 7 In of MODEL 36 1 H THR 21 H THR 21 0.707 -7.537 -3.292 2 HA THR 21 HA THR 21 2.623 -7.210 -1.191 3 HB THR 21 HB THR 21 3.170 -8.203 -3.406 4 HG1 THR 21 HG1 THR 21 4.684 -5.864 -2.907 5 HG22 THR 21 HG21 THR 21 3.768 -5.874 -4.873 6 HG21 THR 21 HG22 THR 21 2.068 -5.789 -4.411 7 HG23 THR 21 HG23 THR 21 2.672 -7.188 -5.298 No H/Q in entry = 7 In of MODEL 36 1 H CYS 22 H CYS 22 4.084 -5.283 -1.101 2 HA CYS 22 HA CYS 22 2.544 -2.802 -1.504 3 HB2 CYS 22 HB2 CYS 22 3.433 -3.886 0.909 4 HB3 CYS 22 HB3 CYS 22 4.586 -2.604 0.554 No H/Q in entry = 4 In of MODEL 36 1 H TRP 23 H TRP 23 3.507 -2.416 -3.528 2 HA TRP 23 HA TRP 23 5.040 -1.544 -4.965 3 HB2 TRP 23 HB2 TRP 23 5.117 0.077 -2.889 4 HB3 TRP 23 HB3 TRP 23 6.726 -0.605 -2.679 5 HD1 TRP 23 HD1 TRP 23 5.156 0.213 -6.104 6 HE1 TRP 23 HE1 TRP 23 6.606 2.007 -7.245 7 HE3 TRP 23 HE3 TRP 23 8.407 1.185 -2.279 8 HZ2 TRP 23 HZ2 TRP 23 8.833 3.621 -6.609 9 HZ3 TRP 23 HZ3 TRP 23 10.168 2.868 -2.627 10 HH2 TRP 23 HH2 TRP 23 10.376 4.059 -4.749 No H/Q in entry = 10 In of MODEL 36 1 H ARG 24 H ARG 24 7.507 -1.482 -5.453 2 HA ARG 24 HA ARG 24 9.092 -3.544 -4.240 3 HB2 ARG 24 HB2 ARG 24 7.531 -4.093 -6.676 4 HB3 ARG 24 HB3 ARG 24 9.234 -4.517 -6.789 5 HG2 ARG 24 HG2 ARG 24 7.923 -5.398 -4.321 6 HG3 ARG 24 HG3 ARG 24 7.291 -6.129 -5.797 7 HD2 ARG 24 HD2 ARG 24 10.231 -5.986 -5.558 8 HD3 ARG 24 HD3 ARG 24 9.412 -7.086 -4.450 9 HE ARG 24 HE ARG 24 9.725 -7.397 -7.290 10 HH11 ARG 24 HH11 ARG 24 7.805 -8.275 -4.511 11 HH12 ARG 24 HH12 ARG 24 7.210 -9.734 -5.228 12 HH21 ARG 24 HH21 ARG 24 8.942 -9.316 -8.234 13 HH22 ARG 24 HH22 ARG 24 7.855 -10.326 -7.341 No H/Q in entry = 13 In of MODEL 36 1 H THR 25 H THR 25 10.952 -2.471 -4.118 2 HA THR 25 HA THR 25 11.933 -1.109 -6.541 3 HB THR 25 HB THR 25 13.280 0.215 -4.652 4 HG1 THR 25 HG1 THR 25 12.097 -1.050 -3.021 5 HG21 THR 25 HG21 THR 25 11.634 1.107 -6.385 6 HG23 THR 25 HG22 THR 25 11.853 2.032 -4.900 7 HG22 THR 25 HG23 THR 25 10.431 1.008 -5.100 No H/Q in entry = 7 In of MODEL 36 1 H SER 26 H SER 26 12.361 -3.868 -5.663 2 HA SER 26 HA SER 26 14.035 -5.397 -5.492 3 HB2 SER 26 HB2 SER 26 16.089 -3.378 -6.280 4 HB3 SER 26 HB3 SER 26 15.876 -5.039 -6.833 5 HG SER 26 HG SER 26 14.346 -4.399 -8.228 No H/Q in entry = 5 In of MODEL 36 1 H VAL 27 H VAL 27 13.486 -3.452 -3.241 2 HA VAL 27 HA VAL 27 15.349 -4.448 -1.404 3 HB VAL 27 HB VAL 27 16.912 -2.923 -2.563 4 HG13 VAL 27 HG11 VAL 27 16.610 -0.655 -2.776 5 HG12 VAL 27 HG12 VAL 27 15.476 -0.569 -1.428 6 HG11 VAL 27 HG13 VAL 27 14.957 -1.235 -2.977 7 HG22 VAL 27 HG21 VAL 27 17.987 -2.393 -0.644 8 HG21 VAL 27 HG22 VAL 27 16.704 -3.367 0.075 9 HG23 VAL 27 HG23 VAL 27 16.573 -1.608 0.060 No H/Q in entry = 9 In of MODEL 36 1 H SER 28 H SER 28 12.538 -4.049 -1.625 2 HA SER 28 HA SER 28 11.877 -3.259 0.950 3 HB2 SER 28 HB2 SER 28 11.903 -1.045 -1.031 4 HB3 SER 28 HB3 SER 28 10.509 -1.124 0.046 5 HG SER 28 HG SER 28 12.010 -1.162 1.803 No H/Q in entry = 5 In of MODEL 36 1 H SER 29 H SER 29 10.892 -5.341 0.231 2 HA SER 29 HA SER 29 8.370 -4.930 -1.225 3 HB2 SER 29 HB2 SER 29 8.417 -7.190 -1.865 4 HB3 SER 29 HB3 SER 29 10.106 -6.694 -1.972 5 HG SER 29 HG SER 29 10.144 -8.563 -0.844 No H/Q in entry = 5 In of MODEL 36 1 H HIS 30 H HIS 30 6.508 -5.013 -0.164 2 HA HIS 30 HA HIS 30 6.346 -6.494 2.358 3 HB2 HIS 30 HB2 HIS 30 5.200 -3.714 2.090 4 HB3 HIS 30 HB3 HIS 30 5.347 -4.687 3.549 5 HD1 HIS 30 HD1 HIS 30 7.697 -4.815 4.655 6 HD2 HIS 30 HD2 HIS 30 7.484 -2.298 1.355 7 HE1 HIS 30 HE1 HIS 30 9.804 -3.444 4.718 8 HE2 HIS 30 HE2 HIS 30 9.613 -1.869 2.761 No H/Q in entry = 8 In of MODEL 36 1 H TYR 31 H TYR 31 3.723 -5.699 3.016 2 HA TYR 31 HA TYR 31 2.146 -6.447 0.661 3 HB2 TYR 31 HB2 TYR 31 2.196 -7.863 3.316 4 HB3 TYR 31 HB3 TYR 31 0.795 -7.952 2.254 5 HD1 TYR 31 HD1 TYR 31 0.930 -9.126 0.112 6 HD2 TYR 31 HD2 TYR 31 4.256 -8.996 2.762 7 HE1 TYR 31 HE1 TYR 31 1.988 -10.961 -1.136 8 HE2 TYR 31 HE2 TYR 31 5.324 -10.830 1.520 9 HH TYR 31 HH TYR 31 3.924 -12.869 -0.316 No H/Q in entry = 9 In of MODEL 36 1 H CYS 32 H CYS 32 0.043 -5.676 0.620 2 HA CYS 32 HA CYS 32 -0.472 -3.444 2.394 3 HB2 CYS 32 HB2 CYS 32 -1.601 -4.422 -0.190 4 HB3 CYS 32 HB3 CYS 32 -2.595 -3.373 0.813 No H/Q in entry = 4 In of MODEL 36 1 H THR 33 H THR 33 -1.764 -3.519 4.108 2 HA THR 33 HA THR 33 -3.292 -5.947 4.614 3 HB THR 33 HB THR 33 -3.424 -5.239 6.879 4 HG1 THR 33 HG1 THR 33 -2.649 -2.698 5.905 5 HG21 THR 33 HG21 THR 33 -1.022 -5.671 5.779 6 HG23 THR 33 HG22 THR 33 -1.268 -5.344 7.494 7 HG22 THR 33 HG23 THR 33 -0.780 -4.042 6.409 No H/Q in entry = 7 In of MODEL 36 1 H GLY 34 H GLY 34 -4.007 -3.554 2.743 2 HA3 GLY 34 HA2 GLY 34 -5.884 -2.351 2.167 3 HA2 GLY 34 HA3 GLY 34 -6.733 -3.780 2.735 No H/Q in entry = 3 In of MODEL 36 1 H ARG 35 H ARG 35 -4.849 -1.387 4.567 2 HA ARG 35 HA ARG 35 -7.316 -0.472 5.849 3 HB2 ARG 35 HB2 ARG 35 -5.852 -2.348 7.096 4 HB3 ARG 35 HB3 ARG 35 -5.004 -0.911 7.651 5 HG2 ARG 35 HG2 ARG 35 -6.554 -1.151 9.307 6 HG3 ARG 35 HG3 ARG 35 -7.424 -0.077 8.211 7 HD2 ARG 35 HD2 ARG 35 -8.300 -2.300 7.174 8 HD3 ARG 35 HD3 ARG 35 -7.820 -2.995 8.721 9 HE ARG 35 HE ARG 35 -10.102 -1.371 8.212 10 HH11 ARG 35 HH11 ARG 35 -7.713 -2.135 10.639 11 HH12 ARG 35 HH12 ARG 35 -8.740 -1.704 11.965 12 HH21 ARG 35 HH21 ARG 35 -11.454 -0.803 9.955 13 HH22 ARG 35 HH22 ARG 35 -10.864 -0.948 11.577 No H/Q in entry = 13 In of MODEL 36 1 H SER 36 H SER 36 -3.812 -0.034 5.582 2 HA SER 36 HA SER 36 -4.262 2.872 5.597 3 HB2 SER 36 HB2 SER 36 -2.337 1.275 7.245 4 HB3 SER 36 HB3 SER 36 -1.890 2.903 6.734 5 HG SER 36 HG SER 36 -3.881 3.614 7.698 No H/Q in entry = 5 In of MODEL 36 1 H CYS 37 H CYS 37 -2.855 4.104 4.327 2 HA CYS 37 HA CYS 37 -1.851 2.774 2.012 3 HB2 CYS 37 HB2 CYS 37 -1.385 5.648 2.818 4 HB3 CYS 37 HB3 CYS 37 -1.300 4.968 1.197 No H/Q in entry = 4 In of MODEL 36 1 H GLU 38 H GLU 38 -0.490 3.665 5.038 2 HA GLU 38 HA GLU 38 2.234 3.808 4.142 3 HB2 GLU 38 HB2 GLU 38 1.047 3.538 6.908 4 HB3 GLU 38 HB3 GLU 38 2.759 3.770 6.582 5 HG2 GLU 38 HG2 GLU 38 0.733 5.706 5.543 6 HG3 GLU 38 HG3 GLU 38 1.310 5.804 7.206 No H/Q in entry = 6 In of MODEL 36 1 H CYS 39 H CYS 39 3.164 2.040 3.330 2 HA CYS 39 HA CYS 39 2.421 -0.603 3.804 3 HB2 CYS 39 HB2 CYS 39 5.048 0.563 2.877 4 HB3 CYS 39 HB3 CYS 39 4.707 -1.164 2.892 No H/Q in entry = 4 In of MODEL 36 1 HA PRO 40 HA PRO 40 3.816 -0.889 8.103 2 HB2 PRO 40 HB2 PRO 40 3.262 -3.752 7.484 3 HB3 PRO 40 HB3 PRO 40 2.751 -2.780 8.869 4 HG2 PRO 40 HG2 PRO 40 1.031 -3.382 6.930 5 HG3 PRO 40 HG3 PRO 40 1.015 -1.782 7.696 6 HD2 PRO 40 HD2 PRO 40 2.064 -2.596 5.023 7 HD3 PRO 40 HD3 PRO 40 1.260 -1.091 5.510 No H/Q in entry = 7 In of MODEL 36 1 H SER 41 H SER 41 5.347 -2.517 9.221 2 HA SER 41 HA SER 41 7.680 -2.839 7.478 3 HB2 SER 41 HB2 SER 41 7.537 -1.632 9.881 4 HB3 SER 41 HB3 SER 41 7.930 -3.269 10.405 5 HG SER 41 HG SER 41 9.403 -1.572 8.688 No H/Q in entry = 5 In of MODEL 36 1 H TYR 42 H TYR 42 5.465 -4.720 7.429 2 HA TYR 42 HA TYR 42 6.739 -7.120 8.558 3 HB2 TYR 42 HB2 TYR 42 3.908 -6.358 8.033 4 HB3 TYR 42 HB3 TYR 42 4.341 -8.055 7.862 5 HD1 TYR 42 HD1 TYR 42 2.683 -6.182 9.995 6 HD2 TYR 42 HD2 TYR 42 6.280 -8.456 10.004 7 HE1 TYR 42 HE1 TYR 42 2.489 -6.469 12.430 8 HE2 TYR 42 HE2 TYR 42 6.095 -8.750 12.438 9 HH TYR 42 HH TYR 42 4.437 -8.681 14.182 No H/Q in entry = 9 In of MODEL 36 1 HA PRO 43 HA PRO 43 7.487 -7.429 3.998 2 HB2 PRO 43 HB2 PRO 43 9.951 -8.544 4.228 3 HB3 PRO 43 HB3 PRO 43 9.681 -6.798 4.267 4 HG2 PRO 43 HG2 PRO 43 10.084 -8.704 6.541 5 HG3 PRO 43 HG3 PRO 43 10.774 -7.088 6.300 6 HD2 PRO 43 HD2 PRO 43 8.657 -7.539 7.926 7 HD3 PRO 43 HD3 PRO 43 8.860 -6.025 7.022 No H/Q in entry = 7 In of MODEL 36 1 H GLY 44 H GLY 44 8.207 -9.432 2.748 2 HA3 GLY 44 HA2 GLY 44 6.819 -11.728 3.906 3 HA2 GLY 44 HA3 GLY 44 7.264 -11.526 2.218 No H/Q in entry = 3 In of MODEL 37 1 H1 ALA 1 H1 ALA 1 -13.849 11.189 8.488 2 H2 ALA 1 H3 ALA 1 -14.912 12.360 9.147 3 H3 ALA 1 H2 ALA 1 -15.546 10.988 8.334 4 HA ALA 1 HA ALA 1 -15.744 12.724 6.861 5 HB1 ALA 1 HB1 ALA 1 -13.086 13.489 7.941 6 HB3 ALA 1 HB2 ALA 1 -14.497 14.487 7.589 7 HB2 ALA 1 HB3 ALA 1 -13.463 13.928 6.275 No H/Q in entry = 7 In of MODEL 37 1 H MET 2 H MET 2 -14.827 12.873 4.609 2 HA MET 2 HA MET 2 -13.747 10.247 3.869 3 HB2 MET 2 HB2 MET 2 -14.626 10.740 1.616 4 HB3 MET 2 HB3 MET 2 -15.881 10.798 2.846 5 HG2 MET 2 HG2 MET 2 -14.544 13.349 2.204 6 HG3 MET 2 HG3 MET 2 -15.582 12.660 0.958 7 HE2 MET 2 HE1 MET 2 -17.673 15.458 2.256 8 HE1 MET 2 HE2 MET 2 -16.027 15.214 1.672 9 HE3 MET 2 HE3 MET 2 -16.313 15.593 3.371 No H/Q in entry = 9 In of MODEL 37 1 H ASP 3 H ASP 3 -11.903 10.018 2.686 2 HA ASP 3 HA ASP 3 -10.565 12.357 1.600 3 HB2 ASP 3 HB2 ASP 3 -9.904 11.985 4.085 4 HB3 ASP 3 HB3 ASP 3 -8.991 10.610 3.472 No H/Q in entry = 4 In of MODEL 37 1 H CYS 4 H CYS 4 -8.491 11.698 0.473 2 HA CYS 4 HA CYS 4 -9.034 9.271 -1.043 3 HB2 CYS 4 HB2 CYS 4 -7.291 11.676 -1.470 4 HB3 CYS 4 HB3 CYS 4 -7.003 10.204 -2.392 No H/Q in entry = 4 In of MODEL 37 1 H THR 5 H THR 5 -6.699 10.566 1.209 2 HA THR 5 HA THR 5 -4.947 9.630 2.316 3 HB THR 5 HB THR 5 -5.663 6.864 1.511 4 HG1 THR 5 HG1 THR 5 -7.654 6.984 2.117 5 HG22 THR 5 HG21 THR 5 -5.274 8.146 4.205 6 HG21 THR 5 HG22 THR 5 -4.051 7.255 3.299 7 HG23 THR 5 HG23 THR 5 -5.492 6.425 3.888 No H/Q in entry = 7 In of MODEL 37 1 H THR 6 H THR 6 -3.932 10.635 0.255 2 HA THR 6 HA THR 6 -2.979 9.115 -1.858 3 HB THR 6 HB THR 6 -0.975 10.872 -1.622 4 HG1 THR 6 HG1 THR 6 -1.281 12.200 -0.051 5 HG22 THR 6 HG21 THR 6 -3.331 12.401 -2.264 6 HG21 THR 6 HG22 THR 6 -3.357 10.815 -3.036 7 HG23 THR 6 HG23 THR 6 -1.991 11.900 -3.296 No H/Q in entry = 7 In of MODEL 37 1 H GLY 7 H GLY 7 -1.163 7.898 -2.238 2 HA3 GLY 7 HA2 GLY 7 1.127 7.631 -0.771 3 HA2 GLY 7 HA3 GLY 7 -0.022 6.582 0.045 No H/Q in entry = 3 In of MODEL 37 1 HA PRO 8 HA PRO 8 2.053 4.361 -3.575 2 HB2 PRO 8 HB2 PRO 8 3.222 2.385 -2.120 3 HB3 PRO 8 HB3 PRO 8 4.023 3.919 -2.478 4 HG2 PRO 8 HG2 PRO 8 2.597 3.063 0.011 5 HG3 PRO 8 HG3 PRO 8 4.132 3.935 -0.155 6 HD2 PRO 8 HD2 PRO 8 1.808 5.188 0.433 7 HD3 PRO 8 HD3 PRO 8 3.086 5.957 -0.530 No H/Q in entry = 7 In of MODEL 37 1 H CYS 9 H CYS 9 0.260 3.344 -0.737 2 HA CYS 9 HA CYS 9 -0.791 1.020 -2.184 3 HB2 CYS 9 HB2 CYS 9 0.098 0.715 0.133 4 HB3 CYS 9 HB3 CYS 9 -1.183 1.770 0.720 No H/Q in entry = 4 In of MODEL 37 1 H CYS 10 H CYS 10 -1.618 3.538 -3.083 2 HA CYS 10 HA CYS 10 -4.485 3.331 -2.568 3 HB2 CYS 10 HB2 CYS 10 -3.044 5.279 -1.295 4 HB3 CYS 10 HB3 CYS 10 -3.553 6.114 -2.757 No H/Q in entry = 4 In of MODEL 37 1 H ARG 11 H ARG 11 -5.321 2.961 -4.511 2 HA ARG 11 HA ARG 11 -4.031 3.645 -6.941 3 HB2 ARG 11 HB2 ARG 11 -5.899 1.837 -6.323 4 HB3 ARG 11 HB3 ARG 11 -6.958 3.107 -6.919 5 HG2 ARG 11 HG2 ARG 11 -4.607 2.186 -8.525 6 HG3 ARG 11 HG3 ARG 11 -6.139 1.311 -8.560 7 HD2 ARG 11 HD2 ARG 11 -7.189 2.932 -9.731 8 HD3 ARG 11 HD3 ARG 11 -6.326 4.230 -8.908 9 HE ARG 11 HE ARG 11 -4.895 4.283 -10.672 10 HH11 ARG 11 HH11 ARG 11 -6.323 1.102 -10.541 11 HH12 ARG 11 HH12 ARG 11 -5.536 0.553 -11.983 12 HH21 ARG 11 HH21 ARG 11 -3.860 3.564 -12.569 13 HH22 ARG 11 HH22 ARG 11 -4.138 1.950 -13.135 No H/Q in entry = 13 In of MODEL 37 1 H GLN 12 H GLN 12 -3.700 5.949 -6.471 2 HA GLN 12 HA GLN 12 -4.115 8.122 -7.009 3 HB2 GLN 12 HB2 GLN 12 -5.529 6.803 -8.884 4 HB3 GLN 12 HB3 GLN 12 -6.840 7.632 -8.058 5 HG2 GLN 12 HG2 GLN 12 -5.588 9.767 -8.385 6 HG3 GLN 12 HG3 GLN 12 -4.446 8.872 -9.386 7 HE21 GLN 12 HE21 GLN 12 -5.158 10.493 -10.979 8 HE22 GLN 12 HE22 GLN 12 -6.561 10.147 -11.925 No H/Q in entry = 8 In of MODEL 37 1 H CYS 13 H CYS 13 -7.315 6.792 -6.235 2 HA CYS 13 HA CYS 13 -7.379 8.335 -3.769 3 HB2 CYS 13 HB2 CYS 13 -9.042 8.912 -6.164 4 HB3 CYS 13 HB3 CYS 13 -9.847 8.972 -4.600 No H/Q in entry = 4 In of MODEL 37 1 H LYS 14 H LYS 14 -7.324 5.490 -4.526 2 HA LYS 14 HA LYS 14 -9.669 4.665 -2.987 3 HB2 LYS 14 HB2 LYS 14 -8.961 3.752 -5.748 4 HB3 LYS 14 HB3 LYS 14 -9.722 2.622 -4.638 5 HG2 LYS 14 HG2 LYS 14 -11.478 4.489 -4.310 6 HG3 LYS 14 HG3 LYS 14 -10.821 5.139 -5.814 7 HD2 LYS 14 HD2 LYS 14 -11.866 2.330 -5.463 8 HD3 LYS 14 HD3 LYS 14 -12.787 3.667 -6.157 9 HE2 LYS 14 HE2 LYS 14 -11.978 2.875 -8.104 10 HE3 LYS 14 HE3 LYS 14 -10.544 3.795 -7.651 11 HZ1 LYS 14 HZ1 LYS 14 -9.966 1.560 -6.434 12 HZ3 LYS 14 HZ2 LYS 14 -9.616 1.778 -8.074 13 HZ2 LYS 14 HZ3 LYS 14 -10.987 0.903 -7.612 No H/Q in entry = 13 In of MODEL 37 1 H LEU 15 H LEU 15 -9.352 2.866 -1.707 2 HA LEU 15 HA LEU 15 -6.746 2.321 -0.850 3 HB2 LEU 15 HB2 LEU 15 -9.080 1.924 0.275 4 HB3 LEU 15 HB3 LEU 15 -8.943 0.335 -0.454 5 HG LEU 15 HG LEU 15 -8.186 0.283 1.853 6 HD13 LEU 15 HD11 LEU 15 -6.153 -0.866 1.531 7 HD12 LEU 15 HD12 LEU 15 -5.758 0.077 0.094 8 HD11 LEU 15 HD13 LEU 15 -7.076 -1.095 0.045 9 HD21 LEU 15 HD21 LEU 15 -7.313 2.798 1.492 10 HD23 LEU 15 HD22 LEU 15 -5.791 1.922 1.324 11 HD22 LEU 15 HD23 LEU 15 -6.749 1.750 2.794 No H/Q in entry = 11 In of MODEL 37 1 H LYS 16 H LYS 16 -5.204 1.314 -1.939 2 HA LYS 16 HA LYS 16 -5.567 -0.250 -4.216 3 HB2 LYS 16 HB2 LYS 16 -3.440 0.826 -3.656 4 HB3 LYS 16 HB3 LYS 16 -3.247 -0.248 -2.277 5 HG2 LYS 16 HG2 LYS 16 -2.046 -1.525 -3.645 6 HG3 LYS 16 HG3 LYS 16 -3.589 -2.003 -4.356 7 HD2 LYS 16 HD2 LYS 16 -2.176 0.459 -5.310 8 HD3 LYS 16 HD3 LYS 16 -1.692 -1.133 -5.898 9 HE2 LYS 16 HE2 LYS 16 -4.583 -0.453 -5.937 10 HE3 LYS 16 HE3 LYS 16 -3.539 0.326 -7.125 11 HZ1 LYS 16 HZ1 LYS 16 -3.511 -2.603 -6.725 12 HZ3 LYS 16 HZ2 LYS 16 -2.956 -1.717 -8.054 13 HZ2 LYS 16 HZ3 LYS 16 -4.617 -1.864 -7.772 No H/Q in entry = 13 In of MODEL 37 1 HA PRO 17 HA PRO 17 -7.171 -4.106 -2.694 2 HB2 PRO 17 HB2 PRO 17 -5.461 -5.221 -4.871 3 HB3 PRO 17 HB3 PRO 17 -7.166 -5.522 -4.514 4 HG2 PRO 17 HG2 PRO 17 -6.469 -3.938 -6.533 5 HG3 PRO 17 HG3 PRO 17 -7.860 -3.542 -5.506 6 HD2 PRO 17 HD2 PRO 17 -5.133 -2.337 -5.555 7 HD3 PRO 17 HD3 PRO 17 -6.701 -1.572 -5.228 No H/Q in entry = 7 In of MODEL 37 1 H ALA 18 H ALA 18 -6.505 -5.598 -1.243 2 HA ALA 18 HA ALA 18 -3.994 -5.442 -0.045 3 HB3 ALA 18 HB1 ALA 18 -5.782 -7.861 0.057 4 HB1 ALA 18 HB2 ALA 18 -6.106 -6.379 0.955 5 HB2 ALA 18 HB3 ALA 18 -4.639 -7.303 1.278 No H/Q in entry = 5 In of MODEL 37 1 H GLY 19 H GLY 19 -2.179 -6.797 -0.068 2 HA3 GLY 19 HA2 GLY 19 -0.883 -8.614 -0.862 3 HA2 GLY 19 HA3 GLY 19 -2.034 -8.829 -2.173 No H/Q in entry = 3 In of MODEL 37 1 H THR 20 H THR 20 -1.958 -5.861 -2.681 2 HA THR 20 HA THR 20 0.066 -5.909 -4.670 3 HB THR 20 HB THR 20 -1.521 -3.566 -3.601 4 HG1 THR 20 HG1 THR 20 -3.102 -4.342 -4.711 5 HG23 THR 20 HG21 THR 20 -0.126 -2.385 -4.893 6 HG22 THR 20 HG22 THR 20 -1.116 -3.022 -6.206 7 HG21 THR 20 HG23 THR 20 0.411 -3.802 -5.795 No H/Q in entry = 7 In of MODEL 37 1 H THR 21 H THR 21 2.160 -5.853 -4.177 2 HA THR 21 HA THR 21 3.144 -4.566 -1.807 3 HB THR 21 HB THR 21 5.228 -5.213 -3.695 4 HG1 THR 21 HG1 THR 21 3.943 -6.673 -4.673 5 HG22 THR 21 HG21 THR 21 5.778 -6.944 -1.973 6 HG21 THR 21 HG22 THR 21 4.370 -6.386 -1.069 7 HG23 THR 21 HG23 THR 21 5.710 -5.284 -1.384 No H/Q in entry = 7 In of MODEL 37 1 H CYS 22 H CYS 22 4.053 -2.605 -1.592 2 HA CYS 22 HA CYS 22 3.809 -0.742 -3.774 3 HB2 CYS 22 HB2 CYS 22 4.581 0.928 -2.120 4 HB3 CYS 22 HB3 CYS 22 3.224 -0.023 -1.526 No H/Q in entry = 4 In of MODEL 37 1 H TRP 23 H TRP 23 6.443 -2.234 -1.949 2 HA TRP 23 HA TRP 23 8.437 -0.868 -3.564 3 HB2 TRP 23 HB2 TRP 23 8.447 -1.679 -0.960 4 HB3 TRP 23 HB3 TRP 23 9.332 -2.992 -1.731 5 HD1 TRP 23 HD1 TRP 23 9.626 0.656 -2.902 6 HE1 TRP 23 HE1 TRP 23 12.045 1.443 -2.506 7 HE3 TRP 23 HE3 TRP 23 11.399 -3.410 -0.359 8 HZ2 TRP 23 HZ2 TRP 23 14.393 0.469 -1.279 9 HZ3 TRP 23 HZ3 TRP 23 13.743 -3.403 0.390 10 HH2 TRP 23 HH2 TRP 23 15.208 -1.502 -0.062 No H/Q in entry = 10 In of MODEL 37 1 H ARG 24 H ARG 24 8.085 -4.266 -2.605 2 HA ARG 24 HA ARG 24 8.424 -6.216 -3.728 3 HB2 ARG 24 HB2 ARG 24 6.654 -4.888 -5.212 4 HB3 ARG 24 HB3 ARG 24 7.976 -4.919 -6.371 5 HG2 ARG 24 HG2 ARG 24 7.121 -7.440 -5.021 6 HG3 ARG 24 HG3 ARG 24 6.199 -6.806 -6.385 7 HD2 ARG 24 HD2 ARG 24 7.839 -7.263 -7.880 8 HD3 ARG 24 HD3 ARG 24 9.130 -6.934 -6.726 9 HE ARG 24 HE ARG 24 7.693 -9.320 -6.095 10 HH11 ARG 24 HH11 ARG 24 10.210 -8.008 -8.126 11 HH12 ARG 24 HH12 ARG 24 11.014 -9.528 -8.325 12 HH21 ARG 24 HH21 ARG 24 8.750 -11.320 -6.355 13 HH22 ARG 24 HH22 ARG 24 10.186 -11.409 -7.320 No H/Q in entry = 13 In of MODEL 37 1 H THR 25 H THR 25 10.685 -6.058 -3.176 2 HA THR 25 HA THR 25 12.430 -5.292 -5.410 3 HB THR 25 HB THR 25 14.218 -5.614 -3.512 4 HG1 THR 25 HG1 THR 25 13.307 -5.081 -1.473 5 HG21 THR 25 HG21 THR 25 13.525 -3.442 -4.587 6 HG23 THR 25 HG22 THR 25 14.129 -3.339 -2.934 7 HG22 THR 25 HG23 THR 25 12.396 -3.247 -3.247 No H/Q in entry = 7 In of MODEL 37 1 H SER 26 H SER 26 12.923 -7.597 -2.774 2 HA SER 26 HA SER 26 12.675 -9.947 -4.276 3 HB2 SER 26 HB2 SER 26 15.236 -10.447 -4.292 4 HB3 SER 26 HB3 SER 26 14.544 -9.472 -5.588 5 HG SER 26 HG SER 26 15.577 -7.766 -4.871 No H/Q in entry = 5 In of MODEL 37 1 H VAL 27 H VAL 27 14.415 -8.318 -1.684 2 HA VAL 27 HA VAL 27 14.528 -10.759 -0.105 3 HB VAL 27 HB VAL 27 16.468 -9.253 -0.086 4 HG12 VAL 27 HG11 VAL 27 16.323 -7.090 1.095 5 HG11 VAL 27 HG12 VAL 27 14.572 -7.283 1.186 6 HG13 VAL 27 HG13 VAL 27 15.362 -7.127 -0.383 7 HG23 VAL 27 HG21 VAL 27 15.510 -8.945 2.682 8 HG22 VAL 27 HG22 VAL 27 16.964 -9.727 2.062 9 HG21 VAL 27 HG23 VAL 27 15.419 -10.576 2.018 No H/Q in entry = 9 In of MODEL 37 1 H SER 28 H SER 28 12.741 -7.761 -0.271 2 HA SER 28 HA SER 28 11.090 -8.678 1.991 3 HB2 SER 28 HB2 SER 28 10.827 -6.479 2.779 4 HB3 SER 28 HB3 SER 28 12.534 -6.563 2.343 5 HG SER 28 HG SER 28 11.781 -5.686 0.238 No H/Q in entry = 5 In of MODEL 37 1 H SER 29 H SER 29 8.872 -7.487 1.920 2 HA SER 29 HA SER 29 7.853 -6.817 -0.669 3 HB2 SER 29 HB2 SER 29 6.659 -9.316 0.506 4 HB3 SER 29 HB3 SER 29 6.518 -8.688 -1.136 5 HG SER 29 HG SER 29 8.676 -10.027 0.077 No H/Q in entry = 5 In of MODEL 37 1 H HIS 30 H HIS 30 6.952 -5.010 0.205 2 HA HIS 30 HA HIS 30 5.287 -5.198 2.575 3 HB2 HIS 30 HB2 HIS 30 5.905 -2.815 0.814 4 HB3 HIS 30 HB3 HIS 30 5.089 -2.761 2.373 5 HD1 HIS 30 HD1 HIS 30 6.597 -2.048 4.184 6 HD2 HIS 30 HD2 HIS 30 8.634 -4.141 1.229 7 HE1 HIS 30 HE1 HIS 30 9.001 -2.083 4.921 8 HE2 HIS 30 HE2 HIS 30 10.199 -3.430 3.161 No H/Q in entry = 8 In of MODEL 37 1 H TYR 31 H TYR 31 3.736 -6.658 1.536 2 HA TYR 31 HA TYR 31 2.145 -5.838 -0.657 3 HB2 TYR 31 HB2 TYR 31 1.422 -7.796 1.533 4 HB3 TYR 31 HB3 TYR 31 0.687 -7.689 -0.064 5 HD1 TYR 31 HD1 TYR 31 2.621 -7.741 -2.014 6 HD2 TYR 31 HD2 TYR 31 2.847 -9.574 1.819 7 HE1 TYR 31 HE1 TYR 31 4.272 -9.342 -2.884 8 HE2 TYR 31 HE2 TYR 31 4.499 -11.180 0.960 9 HH TYR 31 HH TYR 31 4.954 -12.004 -1.891 No H/Q in entry = 9 In of MODEL 37 1 H CYS 32 H CYS 32 -0.094 -5.217 -0.640 2 HA CYS 32 HA CYS 32 -0.647 -3.225 1.363 3 HB2 CYS 32 HB2 CYS 32 -1.875 -4.056 -1.228 4 HB3 CYS 32 HB3 CYS 32 -2.863 -3.142 -0.093 No H/Q in entry = 4 In of MODEL 37 1 H THR 33 H THR 33 -2.335 -3.205 2.829 2 HA THR 33 HA THR 33 -3.388 -5.845 3.513 3 HB THR 33 HB THR 33 -3.761 -5.018 5.697 4 HG1 THR 33 HG1 THR 33 -4.059 -2.956 6.165 5 HG22 THR 33 HG21 THR 33 -1.495 -3.313 5.630 6 HG21 THR 33 HG22 THR 33 -1.216 -4.665 4.533 7 HG23 THR 33 HG23 THR 33 -1.621 -4.969 6.223 No H/Q in entry = 7 In of MODEL 37 1 H GLY 34 H GLY 34 -4.387 -3.665 1.453 2 HA3 GLY 34 HA2 GLY 34 -6.413 -2.877 0.695 3 HA2 GLY 34 HA3 GLY 34 -7.015 -4.420 1.280 No H/Q in entry = 3 In of MODEL 37 1 H ARG 35 H ARG 35 -5.650 -2.071 3.465 2 HA ARG 35 HA ARG 35 -8.355 -1.364 4.378 3 HB2 ARG 35 HB2 ARG 35 -5.997 -2.215 6.052 4 HB3 ARG 35 HB3 ARG 35 -7.393 -1.385 6.724 5 HG2 ARG 35 HG2 ARG 35 -8.731 -3.203 6.558 6 HG3 ARG 35 HG3 ARG 35 -7.931 -3.796 5.101 7 HD2 ARG 35 HD2 ARG 35 -6.116 -4.676 6.352 8 HD3 ARG 35 HD3 ARG 35 -6.638 -3.846 7.817 9 HE ARG 35 HE ARG 35 -7.578 -6.361 6.834 10 HH11 ARG 35 HH11 ARG 35 -8.475 -3.547 8.692 11 HH12 ARG 35 HH12 ARG 35 -9.685 -4.382 9.607 12 HH21 ARG 35 HH21 ARG 35 -9.169 -7.461 8.036 13 HH22 ARG 35 HH22 ARG 35 -10.079 -6.604 9.235 No H/Q in entry = 13 In of MODEL 37 1 H SER 36 H SER 36 -4.925 -0.514 4.460 2 HA SER 36 HA SER 36 -5.706 2.311 4.763 3 HB2 SER 36 HB2 SER 36 -3.245 0.840 5.709 4 HB3 SER 36 HB3 SER 36 -3.321 2.600 5.625 5 HG SER 36 HG SER 36 -4.518 2.616 7.354 No H/Q in entry = 5 In of MODEL 37 1 H CYS 37 H CYS 37 -4.112 3.860 3.771 2 HA CYS 37 HA CYS 37 -3.271 2.823 1.150 3 HB2 CYS 37 HB2 CYS 37 -4.342 5.476 2.041 4 HB3 CYS 37 HB3 CYS 37 -3.333 5.383 0.603 No H/Q in entry = 4 In of MODEL 37 1 H GLU 38 H GLU 38 -1.778 2.922 3.784 2 HA GLU 38 HA GLU 38 0.599 4.320 2.754 3 HB2 GLU 38 HB2 GLU 38 -0.314 4.159 5.633 4 HB3 GLU 38 HB3 GLU 38 1.223 4.828 5.100 5 HG2 GLU 38 HG2 GLU 38 0.151 6.627 3.987 6 HG3 GLU 38 HG3 GLU 38 -1.436 5.887 4.187 No H/Q in entry = 6 In of MODEL 37 1 H CYS 39 H CYS 39 1.990 2.790 2.163 2 HA CYS 39 HA CYS 39 1.976 0.130 2.961 3 HB2 CYS 39 HB2 CYS 39 3.385 1.612 1.132 4 HB3 CYS 39 HB3 CYS 39 4.640 1.169 2.284 No H/Q in entry = 4 In of MODEL 37 1 HA PRO 40 HA PRO 40 3.595 -0.093 7.056 2 HB2 PRO 40 HB2 PRO 40 5.292 -2.307 6.010 3 HB3 PRO 40 HB3 PRO 40 4.200 -2.286 7.400 4 HG2 PRO 40 HG2 PRO 40 3.500 -3.516 5.146 5 HG3 PRO 40 HG3 PRO 40 2.312 -2.596 6.088 6 HD2 PRO 40 HD2 PRO 40 3.693 -1.865 3.545 7 HD3 PRO 40 HD3 PRO 40 2.035 -1.513 4.072 No H/Q in entry = 7 In of MODEL 37 1 H SER 41 H SER 41 5.770 -0.275 8.214 2 HA SER 41 HA SER 41 7.735 1.341 6.738 3 HB2 SER 41 HB2 SER 41 8.522 2.115 8.927 4 HB3 SER 41 HB3 SER 41 6.790 2.403 8.756 5 HG SER 41 HG SER 41 6.982 1.482 10.716 No H/Q in entry = 5 In of MODEL 37 1 H TYR 42 H TYR 42 7.288 -1.569 8.618 2 HA TYR 42 HA TYR 42 10.142 -2.200 8.418 3 HB2 TYR 42 HB2 TYR 42 9.468 -4.173 9.888 4 HB3 TYR 42 HB3 TYR 42 9.347 -2.574 10.615 5 HD1 TYR 42 HD1 TYR 42 7.206 -4.926 8.643 6 HD2 TYR 42 HD2 TYR 42 7.448 -2.130 11.840 7 HE1 TYR 42 HE1 TYR 42 4.850 -5.364 9.197 8 HE2 TYR 42 HE2 TYR 42 5.094 -2.560 12.404 9 HH TYR 42 HH TYR 42 3.449 -5.034 11.668 No H/Q in entry = 9 In of MODEL 37 1 HA PRO 43 HA PRO 43 9.598 -5.090 5.137 2 HB2 PRO 43 HB2 PRO 43 11.389 -7.028 5.773 3 HB3 PRO 43 HB3 PRO 43 11.871 -5.433 5.185 4 HG2 PRO 43 HG2 PRO 43 11.784 -6.471 7.992 5 HG3 PRO 43 HG3 PRO 43 13.034 -5.495 7.199 6 HD2 PRO 43 HD2 PRO 43 11.184 -4.421 8.858 7 HD3 PRO 43 HD3 PRO 43 11.858 -3.532 7.477 No H/Q in entry = 7 In of MODEL 37 1 H GLY 44 H GLY 44 8.161 -6.646 4.676 2 HA3 GLY 44 HA2 GLY 44 6.598 -7.880 6.646 3 HA2 GLY 44 HA3 GLY 44 6.653 -8.353 4.954 No H/Q in entry = 3 In of MODEL 38 1 H1 ALA 1 H2 ALA 1 -15.953 11.015 6.210 2 H2 ALA 1 H1 ALA 1 -14.840 10.497 7.410 3 H3 ALA 1 H3 ALA 1 -14.587 11.981 6.591 4 HA ALA 1 HA ALA 1 -13.123 10.528 5.631 5 HB2 ALA 1 HB1 ALA 1 -13.673 8.418 6.354 6 HB1 ALA 1 HB2 ALA 1 -14.148 8.327 4.658 7 HB3 ALA 1 HB3 ALA 1 -15.369 8.587 5.903 No H/Q in entry = 7 In of MODEL 38 1 H MET 2 H MET 2 -13.015 12.024 4.017 2 HA MET 2 HA MET 2 -14.427 11.398 1.579 3 HB2 MET 2 HB2 MET 2 -15.181 13.802 1.297 4 HB3 MET 2 HB3 MET 2 -16.087 12.842 2.458 5 HG2 MET 2 HG2 MET 2 -15.046 13.906 4.292 6 HG3 MET 2 HG3 MET 2 -13.837 14.662 3.255 7 HE2 MET 2 HE1 MET 2 -16.270 16.416 5.424 8 HE1 MET 2 HE2 MET 2 -16.815 14.770 5.104 9 HE3 MET 2 HE3 MET 2 -17.796 16.140 4.584 No H/Q in entry = 9 In of MODEL 38 1 H ASP 3 H ASP 3 -11.698 11.330 2.407 2 HA ASP 3 HA ASP 3 -10.576 13.304 0.535 3 HB2 ASP 3 HB2 ASP 3 -9.649 12.580 3.292 4 HB3 ASP 3 HB3 ASP 3 -8.474 13.093 2.085 No H/Q in entry = 4 In of MODEL 38 1 H CYS 4 H CYS 4 -8.248 12.617 -0.083 2 HA CYS 4 HA CYS 4 -8.347 9.758 -0.762 3 HB2 CYS 4 HB2 CYS 4 -6.846 12.011 -2.113 4 HB3 CYS 4 HB3 CYS 4 -6.841 10.329 -2.629 No H/Q in entry = 4 In of MODEL 38 1 H THR 5 H THR 5 -7.168 8.588 0.608 2 HA THR 5 HA THR 5 -4.949 9.625 2.064 3 HB THR 5 HB THR 5 -4.627 7.041 2.481 4 HG1 THR 5 HG1 THR 5 -6.197 6.634 0.708 5 HG21 THR 5 HG21 THR 5 -6.296 9.012 3.684 6 HG23 THR 5 HG22 THR 5 -5.487 7.630 4.424 7 HG22 THR 5 HG23 THR 5 -7.103 7.445 3.740 No H/Q in entry = 7 In of MODEL 38 1 H THR 6 H THR 6 -3.980 10.406 -0.086 2 HA THR 6 HA THR 6 -2.832 8.808 -1.992 3 HB THR 6 HB THR 6 -0.926 10.673 -1.838 4 HG1 THR 6 HG1 THR 6 -1.748 11.422 0.201 5 HG21 THR 6 HG21 THR 6 -3.381 10.461 -3.204 6 HG23 THR 6 HG22 THR 6 -1.960 11.411 -3.639 7 HG22 THR 6 HG23 THR 6 -3.229 12.126 -2.645 No H/Q in entry = 7 In of MODEL 38 1 H GLY 7 H GLY 7 -1.147 7.451 -2.143 2 HA3 GLY 7 HA2 GLY 7 1.184 7.462 -0.628 3 HA2 GLY 7 HA3 GLY 7 0.048 6.415 0.209 No H/Q in entry = 3 In of MODEL 38 1 HA PRO 8 HA PRO 8 2.373 3.938 -3.015 2 HB2 PRO 8 HB2 PRO 8 2.992 1.876 -1.347 3 HB3 PRO 8 HB3 PRO 8 4.021 3.297 -1.554 4 HG2 PRO 8 HG2 PRO 8 2.047 2.687 0.612 5 HG3 PRO 8 HG3 PRO 8 3.676 3.376 0.745 6 HD2 PRO 8 HD2 PRO 8 1.457 4.906 0.859 7 HD3 PRO 8 HD3 PRO 8 2.968 5.488 0.132 No H/Q in entry = 7 In of MODEL 38 1 H CYS 9 H CYS 9 0.230 2.775 -0.421 2 HA CYS 9 HA CYS 9 -0.883 0.762 -2.216 3 HB2 CYS 9 HB2 CYS 9 -0.304 0.160 0.127 4 HB3 CYS 9 HB3 CYS 9 -1.519 1.300 0.693 No H/Q in entry = 4 In of MODEL 38 1 H CYS 10 H CYS 10 -1.464 3.221 -3.158 2 HA CYS 10 HA CYS 10 -4.361 3.335 -2.807 3 HB2 CYS 10 HB2 CYS 10 -2.676 5.216 -1.601 4 HB3 CYS 10 HB3 CYS 10 -3.286 6.021 -3.041 No H/Q in entry = 4 In of MODEL 38 1 H ARG 11 H ARG 11 -5.202 3.131 -4.775 2 HA ARG 11 HA ARG 11 -3.710 3.424 -7.147 3 HB2 ARG 11 HB2 ARG 11 -6.552 2.893 -6.472 4 HB3 ARG 11 HB3 ARG 11 -6.215 3.476 -8.097 5 HG2 ARG 11 HG2 ARG 11 -4.960 1.051 -6.827 6 HG3 ARG 11 HG3 ARG 11 -6.302 1.030 -7.973 7 HD2 ARG 11 HD2 ARG 11 -4.757 2.298 -9.552 8 HD3 ARG 11 HD3 ARG 11 -3.454 1.869 -8.444 9 HE ARG 11 HE ARG 11 -5.015 -0.386 -9.285 10 HH11 ARG 11 HH11 ARG 11 -2.347 1.700 -10.127 11 HH12 ARG 11 HH12 ARG 11 -1.582 0.521 -11.139 12 HH21 ARG 11 HH21 ARG 11 -4.010 -1.938 -10.615 13 HH22 ARG 11 HH22 ARG 11 -2.526 -1.544 -11.416 No H/Q in entry = 13 In of MODEL 38 1 H GLN 12 H GLN 12 -6.771 5.136 -6.870 2 HA GLN 12 HA GLN 12 -5.376 7.602 -7.681 3 HB2 GLN 12 HB2 GLN 12 -7.095 6.348 -9.249 4 HB3 GLN 12 HB3 GLN 12 -8.279 7.181 -8.251 5 HG2 GLN 12 HG2 GLN 12 -6.102 8.869 -9.261 6 HG3 GLN 12 HG3 GLN 12 -7.166 8.197 -10.495 7 HE21 GLN 12 HE21 GLN 12 -6.831 10.459 -7.944 8 HE22 GLN 12 HE22 GLN 12 -8.392 11.187 -8.081 No H/Q in entry = 8 In of MODEL 38 1 H CYS 13 H CYS 13 -7.623 6.132 -5.496 2 HA CYS 13 HA CYS 13 -7.418 8.131 -3.561 3 HB2 CYS 13 HB2 CYS 13 -8.767 9.432 -5.220 4 HB3 CYS 13 HB3 CYS 13 -10.050 8.240 -5.049 No H/Q in entry = 4 In of MODEL 38 1 H LYS 14 H LYS 14 -7.395 5.282 -3.761 2 HA LYS 14 HA LYS 14 -9.208 4.678 -1.602 3 HB2 LYS 14 HB2 LYS 14 -10.270 4.264 -4.043 4 HB3 LYS 14 HB3 LYS 14 -9.439 2.730 -3.824 5 HG2 LYS 14 HG2 LYS 14 -10.659 2.866 -1.462 6 HG3 LYS 14 HG3 LYS 14 -11.786 3.839 -2.409 7 HD2 LYS 14 HD2 LYS 14 -11.389 1.743 -4.081 8 HD3 LYS 14 HD3 LYS 14 -11.223 0.952 -2.512 9 HE2 LYS 14 HE2 LYS 14 -13.475 0.777 -2.738 10 HE3 LYS 14 HE3 LYS 14 -13.412 2.382 -2.010 11 HZ2 LYS 14 HZ1 LYS 14 -14.718 1.853 -4.254 12 HZ1 LYS 14 HZ2 LYS 14 -13.218 2.278 -4.910 13 HZ3 LYS 14 HZ3 LYS 14 -14.046 3.369 -3.918 No H/Q in entry = 13 In of MODEL 38 1 H LEU 15 H LEU 15 -8.838 2.493 -0.725 2 HA LEU 15 HA LEU 15 -6.052 1.942 -0.563 3 HB2 LEU 15 HB2 LEU 15 -8.263 0.142 0.402 4 HB3 LEU 15 HB3 LEU 15 -6.626 0.262 1.018 5 HG LEU 15 HG LEU 15 -8.458 2.625 1.188 6 HD12 LEU 15 HD11 LEU 15 -8.716 1.565 3.638 7 HD11 LEU 15 HD12 LEU 15 -8.662 0.087 2.677 8 HD13 LEU 15 HD13 LEU 15 -9.886 1.312 2.342 9 HD21 LEU 15 HD21 LEU 15 -5.855 2.368 1.764 10 HD23 LEU 15 HD22 LEU 15 -6.547 1.867 3.307 11 HD22 LEU 15 HD23 LEU 15 -6.935 3.453 2.640 No H/Q in entry = 11 In of MODEL 38 1 H LYS 16 H LYS 16 -4.885 0.807 -1.954 2 HA LYS 16 HA LYS 16 -5.859 -0.530 -4.173 3 HB2 LYS 16 HB2 LYS 16 -3.269 -0.413 -2.752 4 HB3 LYS 16 HB3 LYS 16 -3.499 -1.807 -3.799 5 HG2 LYS 16 HG2 LYS 16 -3.638 -0.513 -5.711 6 HG3 LYS 16 HG3 LYS 16 -4.061 0.947 -4.814 7 HD2 LYS 16 HD2 LYS 16 -1.840 1.206 -4.018 8 HD3 LYS 16 HD3 LYS 16 -1.382 -0.406 -4.572 9 HE2 LYS 16 HE2 LYS 16 -2.316 1.717 -6.478 10 HE3 LYS 16 HE3 LYS 16 -0.630 1.601 -5.975 11 HZ2 LYS 16 HZ1 LYS 16 -1.385 0.395 -8.100 12 HZ1 LYS 16 HZ2 LYS 16 -2.026 -0.763 -7.046 13 HZ3 LYS 16 HZ3 LYS 16 -0.369 -0.424 -7.022 No H/Q in entry = 13 In of MODEL 38 1 HA PRO 17 HA PRO 17 -7.286 -4.577 -3.206 2 HB2 PRO 17 HB2 PRO 17 -4.892 -5.723 -4.574 3 HB3 PRO 17 HB3 PRO 17 -6.605 -6.096 -4.802 4 HG2 PRO 17 HG2 PRO 17 -5.301 -4.592 -6.568 5 HG3 PRO 17 HG3 PRO 17 -6.975 -4.220 -6.116 6 HD2 PRO 17 HD2 PRO 17 -4.447 -2.858 -5.317 7 HD3 PRO 17 HD3 PRO 17 -6.062 -2.174 -5.592 No H/Q in entry = 7 In of MODEL 38 1 H ALA 18 H ALA 18 -7.178 -5.434 -1.233 2 HA ALA 18 HA ALA 18 -5.103 -5.253 0.560 3 HB1 ALA 18 HB1 ALA 18 -7.571 -6.043 0.853 4 HB3 ALA 18 HB2 ALA 18 -6.325 -6.612 1.964 5 HB2 ALA 18 HB3 ALA 18 -6.878 -7.652 0.652 No H/Q in entry = 5 In of MODEL 38 1 H GLY 19 H GLY 19 -3.074 -5.910 0.231 2 HA3 GLY 19 HA2 GLY 19 -1.586 -7.827 0.442 3 HA2 GLY 19 HA3 GLY 19 -2.663 -8.702 -0.636 No H/Q in entry = 3 In of MODEL 38 1 H THR 20 H THR 20 -1.851 -5.381 -1.257 2 HA THR 20 HA THR 20 -0.334 -6.247 -3.619 3 HB THR 20 HB THR 20 -1.709 -3.611 -3.060 4 HG1 THR 20 HG1 THR 20 -3.125 -5.387 -3.456 5 HG22 THR 20 HG21 THR 20 -0.929 -4.420 -5.795 6 HG21 THR 20 HG22 THR 20 0.334 -3.804 -4.730 7 HG23 THR 20 HG23 THR 20 -1.083 -2.814 -5.082 No H/Q in entry = 7 In of MODEL 38 1 H THR 21 H THR 21 1.793 -6.126 -3.429 2 HA THR 21 HA THR 21 3.169 -4.829 -1.372 3 HB THR 21 HB THR 21 4.297 -6.584 -2.465 4 HG1 THR 21 HG1 THR 21 5.527 -4.257 -3.508 5 HG23 THR 21 HG21 THR 21 3.296 -6.774 -4.569 6 HG22 THR 21 HG22 THR 21 4.982 -6.371 -4.892 7 HG21 THR 21 HG23 THR 21 3.737 -5.128 -5.022 No H/Q in entry = 7 In of MODEL 38 1 H CYS 22 H CYS 22 4.711 -3.050 -1.545 2 HA CYS 22 HA CYS 22 3.804 -0.977 -3.435 3 HB2 CYS 22 HB2 CYS 22 4.546 0.645 -1.597 4 HB3 CYS 22 HB3 CYS 22 3.053 -0.248 -1.323 No H/Q in entry = 4 In of MODEL 38 1 H TRP 23 H TRP 23 6.531 -2.223 -1.554 2 HA TRP 23 HA TRP 23 8.337 -1.084 -3.577 3 HB2 TRP 23 HB2 TRP 23 8.238 0.002 -1.152 4 HB3 TRP 23 HB3 TRP 23 9.302 -1.347 -0.768 5 HD1 TRP 23 HD1 TRP 23 9.206 1.247 -3.672 6 HE1 TRP 23 HE1 TRP 23 11.600 2.131 -4.009 7 HE3 TRP 23 HE3 TRP 23 11.584 -1.436 -0.027 8 HZ2 TRP 23 HZ2 TRP 23 14.157 1.743 -2.880 9 HZ3 TRP 23 HZ3 TRP 23 14.005 -1.121 0.279 10 HH2 TRP 23 HH2 TRP 23 15.264 0.435 -1.119 No H/Q in entry = 10 In of MODEL 38 1 H ARG 24 H ARG 24 8.677 -2.975 -4.670 2 HA ARG 24 HA ARG 24 10.031 -5.107 -3.155 3 HB2 ARG 24 HB2 ARG 24 7.770 -5.836 -3.775 4 HB3 ARG 24 HB3 ARG 24 8.108 -5.471 -5.461 5 HG2 ARG 24 HG2 ARG 24 9.515 -7.281 -5.712 6 HG3 ARG 24 HG3 ARG 24 9.845 -7.395 -3.982 7 HD2 ARG 24 HD2 ARG 24 8.397 -9.120 -4.094 8 HD3 ARG 24 HD3 ARG 24 7.192 -7.838 -3.982 9 HE ARG 24 HE ARG 24 7.699 -8.116 -6.662 10 HH11 ARG 24 HH11 ARG 24 6.595 -10.214 -4.102 11 HH12 ARG 24 HH12 ARG 24 5.647 -11.209 -5.156 12 HH21 ARG 24 HH21 ARG 24 6.452 -9.422 -8.050 13 HH22 ARG 24 HH22 ARG 24 5.566 -10.759 -7.398 No H/Q in entry = 13 In of MODEL 38 1 H THR 25 H THR 25 12.094 -5.107 -3.742 2 HA THR 25 HA THR 25 12.785 -4.443 -6.519 3 HB THR 25 HB THR 25 15.173 -4.420 -5.332 4 HG1 THR 25 HG1 THR 25 13.417 -3.686 -3.235 5 HG22 THR 25 HG21 THR 25 14.612 -1.984 -4.598 6 HG21 THR 25 HG22 THR 25 13.097 -2.293 -5.448 7 HG23 THR 25 HG23 THR 25 14.633 -2.423 -6.306 No H/Q in entry = 7 In of MODEL 38 1 H SER 26 H SER 26 13.052 -6.906 -4.054 2 HA SER 26 HA SER 26 13.417 -8.988 -5.898 3 HB2 SER 26 HB2 SER 26 15.888 -7.751 -4.815 4 HB3 SER 26 HB3 SER 26 15.831 -9.514 -4.833 5 HG SER 26 HG SER 26 16.436 -7.980 -6.830 No H/Q in entry = 5 In of MODEL 38 1 H VAL 27 H VAL 27 15.081 -8.601 -2.802 2 HA VAL 27 HA VAL 27 13.753 -10.946 -1.761 3 HB VAL 27 HB VAL 27 16.133 -10.567 -1.287 4 HG12 VAL 27 HG11 VAL 27 15.619 -8.483 0.728 5 HG11 VAL 27 HG12 VAL 27 15.505 -7.963 -0.953 6 HG13 VAL 27 HG13 VAL 27 16.991 -8.703 -0.358 7 HG23 VAL 27 HG21 VAL 27 14.892 -10.305 1.394 8 HG22 VAL 27 HG22 VAL 27 16.045 -11.494 0.788 9 HG21 VAL 27 HG23 VAL 27 14.338 -11.627 0.367 No H/Q in entry = 9 In of MODEL 38 1 H SER 28 H SER 28 13.594 -7.474 -1.343 2 HA SER 28 HA SER 28 11.965 -7.547 1.006 3 HB2 SER 28 HB2 SER 28 12.419 -5.302 -0.976 4 HB3 SER 28 HB3 SER 28 11.668 -5.134 0.611 5 HG SER 28 HG SER 28 13.721 -6.043 1.426 No H/Q in entry = 5 In of MODEL 38 1 H SER 29 H SER 29 9.752 -7.079 1.188 2 HA SER 29 HA SER 29 8.084 -6.746 -1.111 3 HB2 SER 29 HB2 SER 29 8.598 -9.178 -1.253 4 HB3 SER 29 HB3 SER 29 7.897 -9.390 0.352 5 HG SER 29 HG SER 29 5.950 -8.406 -0.617 No H/Q in entry = 5 In of MODEL 38 1 H HIS 30 H HIS 30 7.159 -5.037 -0.051 2 HA HIS 30 HA HIS 30 5.981 -5.480 2.585 3 HB2 HIS 30 HB2 HIS 30 6.330 -2.983 0.919 4 HB3 HIS 30 HB3 HIS 30 5.505 -3.013 2.473 5 HD1 HIS 30 HD1 HIS 30 7.096 -1.766 3.935 6 HD2 HIS 30 HD2 HIS 30 8.989 -4.706 1.692 7 HE1 HIS 30 HE1 HIS 30 9.463 -1.838 4.782 8 HE2 HIS 30 HE2 HIS 30 10.565 -3.684 3.470 No H/Q in entry = 8 In of MODEL 38 1 H TYR 31 H TYR 31 4.354 -6.951 1.762 2 HA TYR 31 HA TYR 31 2.420 -6.181 -0.148 3 HB2 TYR 31 HB2 TYR 31 2.605 -8.323 1.931 4 HB3 TYR 31 HB3 TYR 31 1.055 -8.023 1.152 5 HD1 TYR 31 HD1 TYR 31 3.935 -9.953 1.000 6 HD2 TYR 31 HD2 TYR 31 1.268 -7.805 -1.524 7 HE1 TYR 31 HE1 TYR 31 4.634 -11.340 -0.906 8 HE2 TYR 31 HE2 TYR 31 1.958 -9.187 -3.438 9 HH TYR 31 HH TYR 31 4.673 -11.280 -3.311 No H/Q in entry = 9 In of MODEL 38 1 H CYS 32 H CYS 32 0.479 -5.172 0.033 2 HA CYS 32 HA CYS 32 0.035 -3.594 2.402 3 HB2 CYS 32 HB2 CYS 32 -0.329 -2.790 0.023 4 HB3 CYS 32 HB3 CYS 32 -1.769 -3.802 -0.011 No H/Q in entry = 4 In of MODEL 38 1 H THR 33 H THR 33 -2.047 -3.506 3.506 2 HA THR 33 HA THR 33 -3.218 -6.192 3.758 3 HB THR 33 HB THR 33 -2.196 -5.419 5.804 4 HG1 THR 33 HG1 THR 33 -5.000 -5.095 6.046 5 HG22 THR 33 HG21 THR 33 -3.529 -3.393 6.892 6 HG21 THR 33 HG22 THR 33 -3.617 -2.904 5.200 7 HG23 THR 33 HG23 THR 33 -2.048 -3.174 5.959 No H/Q in entry = 7 In of MODEL 38 1 H GLY 34 H GLY 34 -3.915 -3.730 1.961 2 HA3 GLY 34 HA2 GLY 34 -5.818 -2.745 1.136 3 HA2 GLY 34 HA3 GLY 34 -6.612 -4.231 1.632 No H/Q in entry = 3 In of MODEL 38 1 H ARG 35 H ARG 35 -5.085 -2.228 4.020 2 HA ARG 35 HA ARG 35 -7.751 -1.399 4.961 3 HB2 ARG 35 HB2 ARG 35 -5.270 -2.200 6.459 4 HB3 ARG 35 HB3 ARG 35 -6.522 -1.233 7.226 5 HG2 ARG 35 HG2 ARG 35 -8.103 -2.954 7.071 6 HG3 ARG 35 HG3 ARG 35 -7.140 -3.847 5.892 7 HD2 ARG 35 HD2 ARG 35 -6.731 -5.046 7.813 8 HD3 ARG 35 HD3 ARG 35 -5.377 -3.917 7.814 9 HE ARG 35 HE ARG 35 -6.234 -2.937 9.699 10 HH11 ARG 35 HH11 ARG 35 -8.681 -4.970 8.263 11 HH12 ARG 35 HH12 ARG 35 -9.769 -4.819 9.601 12 HH21 ARG 35 HH21 ARG 35 -7.665 -2.738 11.460 13 HH22 ARG 35 HH22 ARG 35 -9.193 -3.552 11.416 No H/Q in entry = 13 In of MODEL 38 1 H SER 36 H SER 36 -4.404 -0.424 4.517 2 HA SER 36 HA SER 36 -5.266 2.383 4.703 3 HB2 SER 36 HB2 SER 36 -2.664 1.238 5.748 4 HB3 SER 36 HB3 SER 36 -3.089 2.949 5.723 5 HG SER 36 HG SER 36 -3.730 2.385 7.689 No H/Q in entry = 5 In of MODEL 38 1 H CYS 37 H CYS 37 -3.856 3.887 3.507 2 HA CYS 37 HA CYS 37 -2.953 2.637 1.025 3 HB2 CYS 37 HB2 CYS 37 -3.780 5.417 1.786 4 HB3 CYS 37 HB3 CYS 37 -2.821 5.150 0.335 No H/Q in entry = 4 In of MODEL 38 1 H GLU 38 H GLU 38 -1.499 3.043 3.782 2 HA GLU 38 HA GLU 38 1.039 3.886 2.560 3 HB2 GLU 38 HB2 GLU 38 0.084 4.566 5.348 4 HB3 GLU 38 HB3 GLU 38 1.683 4.923 4.708 5 HG2 GLU 38 HG2 GLU 38 0.608 6.932 4.446 6 HG3 GLU 38 HG3 GLU 38 0.380 6.194 2.862 No H/Q in entry = 6 In of MODEL 38 1 H CYS 39 H CYS 39 2.343 2.184 2.510 2 HA CYS 39 HA CYS 39 1.966 -0.207 3.875 3 HB2 CYS 39 HB2 CYS 39 4.287 1.020 2.442 4 HB3 CYS 39 HB3 CYS 39 4.533 -0.465 3.354 No H/Q in entry = 4 In of MODEL 38 1 HA PRO 40 HA PRO 40 3.189 0.609 8.060 2 HB2 PRO 40 HB2 PRO 40 4.269 -2.162 7.953 3 HB3 PRO 40 HB3 PRO 40 3.143 -1.436 9.105 4 HG2 PRO 40 HG2 PRO 40 2.277 -3.124 7.236 5 HG3 PRO 40 HG3 PRO 40 1.322 -1.701 7.694 6 HD2 PRO 40 HD2 PRO 40 3.004 -2.157 5.269 7 HD3 PRO 40 HD3 PRO 40 1.462 -1.292 5.429 No H/Q in entry = 7 In of MODEL 38 1 H SER 41 H SER 41 5.200 0.169 9.486 2 HA SER 41 HA SER 41 7.459 1.275 8.120 3 HB2 SER 41 HB2 SER 41 7.193 0.271 10.965 4 HB3 SER 41 HB3 SER 41 8.546 1.211 10.337 5 HG SER 41 HG SER 41 7.175 2.941 10.026 No H/Q in entry = 5 In of MODEL 38 1 H TYR 42 H TYR 42 6.511 -1.899 9.221 2 HA TYR 42 HA TYR 42 9.150 -2.992 8.593 3 HB2 TYR 42 HB2 TYR 42 8.104 -5.139 9.475 4 HB3 TYR 42 HB3 TYR 42 8.311 -3.837 10.642 5 HD1 TYR 42 HD1 TYR 42 5.842 -5.635 8.566 6 HD2 TYR 42 HD2 TYR 42 6.434 -2.840 11.718 7 HE1 TYR 42 HE1 TYR 42 3.451 -5.767 9.124 8 HE2 TYR 42 HE2 TYR 42 4.045 -2.966 12.286 9 HH TYR 42 HH TYR 42 1.965 -5.354 10.970 No H/Q in entry = 9 In of MODEL 38 1 HA PRO 43 HA PRO 43 7.965 -4.603 4.667 2 HB2 PRO 43 HB2 PRO 43 9.316 -6.951 4.571 3 HB3 PRO 43 HB3 PRO 43 10.118 -5.381 4.448 4 HG2 PRO 43 HG2 PRO 43 9.841 -7.186 6.821 5 HG3 PRO 43 HG3 PRO 43 11.261 -6.282 6.262 6 HD2 PRO 43 HD2 PRO 43 9.690 -5.421 8.294 7 HD3 PRO 43 HD3 PRO 43 10.529 -4.307 7.197 No H/Q in entry = 7 In of MODEL 38 1 H GLY 44 H GLY 44 7.224 -6.772 3.598 2 HA3 GLY 44 HA2 GLY 44 5.579 -8.362 3.426 3 HA2 GLY 44 HA3 GLY 44 5.955 -8.771 5.093 No H/Q in entry = 3 In of MODEL 39 1 H1 ALA 1 H1 ALA 1 -15.667 13.652 2.853 2 H2 ALA 1 H3 ALA 1 -17.292 14.194 2.927 3 H3 ALA 1 H2 ALA 1 -16.866 12.670 3.591 4 HA ALA 1 HA ALA 1 -17.852 12.143 1.628 5 HB2 ALA 1 HB1 ALA 1 -16.394 14.532 0.541 6 HB1 ALA 1 HB2 ALA 1 -18.131 14.229 0.594 7 HB3 ALA 1 HB3 ALA 1 -17.110 13.311 -0.513 No H/Q in entry = 7 In of MODEL 39 1 H MET 2 H MET 2 -15.507 11.284 3.050 2 HA MET 2 HA MET 2 -13.778 9.823 2.834 3 HB2 MET 2 HB2 MET 2 -15.522 8.705 1.361 4 HB3 MET 2 HB3 MET 2 -14.686 9.416 -0.013 5 HG2 MET 2 HG2 MET 2 -14.011 7.110 0.342 6 HG3 MET 2 HG3 MET 2 -12.659 8.217 0.572 7 HE1 MET 2 HE1 MET 2 -15.658 6.932 2.278 8 HE3 MET 2 HE2 MET 2 -15.290 7.467 3.917 9 HE2 MET 2 HE3 MET 2 -15.039 5.781 3.463 No H/Q in entry = 9 In of MODEL 39 1 H ASP 3 H ASP 3 -11.831 10.729 2.881 2 HA ASP 3 HA ASP 3 -10.963 12.465 0.711 3 HB2 ASP 3 HB2 ASP 3 -10.100 11.967 3.513 4 HB3 ASP 3 HB3 ASP 3 -8.864 12.496 2.375 No H/Q in entry = 4 In of MODEL 39 1 H CYS 4 H CYS 4 -8.591 12.235 0.055 2 HA CYS 4 HA CYS 4 -8.108 9.409 -0.596 3 HB2 CYS 4 HB2 CYS 4 -7.011 11.872 -1.965 4 HB3 CYS 4 HB3 CYS 4 -6.825 10.205 -2.501 No H/Q in entry = 4 In of MODEL 39 1 H THR 5 H THR 5 -6.727 8.522 0.800 2 HA THR 5 HA THR 5 -4.641 10.071 2.061 3 HB THR 5 HB THR 5 -5.676 8.441 3.449 4 HG1 THR 5 HG1 THR 5 -3.209 7.314 2.632 5 HG21 THR 5 HG21 THR 5 -5.740 6.824 1.098 6 HG23 THR 5 HG22 THR 5 -6.576 6.600 2.635 7 HG22 THR 5 HG23 THR 5 -4.954 5.944 2.409 No H/Q in entry = 7 In of MODEL 39 1 H THR 6 H THR 6 -3.699 10.607 -0.095 2 HA THR 6 HA THR 6 -2.556 8.908 -1.892 3 HB THR 6 HB THR 6 -0.650 10.783 -1.880 4 HG1 THR 6 HG1 THR 6 -1.120 12.471 -0.715 5 HG22 THR 6 HG21 THR 6 -2.996 12.154 -2.740 6 HG21 THR 6 HG22 THR 6 -3.095 10.459 -3.219 7 HG23 THR 6 HG23 THR 6 -1.707 11.433 -3.704 No H/Q in entry = 7 In of MODEL 39 1 H GLY 7 H GLY 7 -1.014 7.418 -1.892 2 HA3 GLY 7 HA2 GLY 7 1.359 7.584 -0.333 3 HA2 GLY 7 HA3 GLY 7 0.224 6.452 0.388 No H/Q in entry = 3 In of MODEL 39 1 HA PRO 8 HA PRO 8 2.722 4.181 -2.816 2 HB2 PRO 8 HB2 PRO 8 3.518 2.142 -1.240 3 HB3 PRO 8 HB3 PRO 8 4.383 3.683 -1.294 4 HG2 PRO 8 HG2 PRO 8 2.396 2.697 0.716 5 HG3 PRO 8 HG3 PRO 8 3.932 3.541 0.985 6 HD2 PRO 8 HD2 PRO 8 1.518 4.795 1.054 7 HD3 PRO 8 HD3 PRO 8 3.015 5.606 0.554 No H/Q in entry = 7 In of MODEL 39 1 H CYS 9 H CYS 9 0.336 3.164 -0.448 2 HA CYS 9 HA CYS 9 -0.493 0.963 -2.209 3 HB2 CYS 9 HB2 CYS 9 -0.320 1.247 0.639 4 HB3 CYS 9 HB3 CYS 9 -1.994 0.935 0.198 No H/Q in entry = 4 In of MODEL 39 1 H CYS 10 H CYS 10 -1.054 3.768 -2.760 2 HA CYS 10 HA CYS 10 -3.999 3.708 -2.604 3 HB2 CYS 10 HB2 CYS 10 -2.224 5.701 -1.694 4 HB3 CYS 10 HB3 CYS 10 -2.968 6.346 -3.153 No H/Q in entry = 4 In of MODEL 39 1 H ARG 11 H ARG 11 -4.781 3.124 -4.526 2 HA ARG 11 HA ARG 11 -3.392 3.214 -6.946 3 HB2 ARG 11 HB2 ARG 11 -6.178 2.696 -6.114 4 HB3 ARG 11 HB3 ARG 11 -5.969 3.194 -7.788 5 HG2 ARG 11 HG2 ARG 11 -4.132 1.097 -6.847 6 HG3 ARG 11 HG3 ARG 11 -5.835 0.644 -6.944 7 HD2 ARG 11 HD2 ARG 11 -4.717 2.121 -9.249 8 HD3 ARG 11 HD3 ARG 11 -4.145 0.470 -9.018 9 HE ARG 11 HE ARG 11 -6.998 0.697 -8.883 10 HH11 ARG 11 HH11 ARG 11 -4.277 0.386 -11.045 11 HH12 ARG 11 HH12 ARG 11 -5.208 -0.334 -12.315 12 HH21 ARG 11 HH21 ARG 11 -8.225 -0.250 -10.551 13 HH22 ARG 11 HH22 ARG 11 -7.450 -0.695 -12.035 No H/Q in entry = 13 In of MODEL 39 1 H GLN 12 H GLN 12 -6.455 4.946 -6.790 2 HA GLN 12 HA GLN 12 -5.083 7.317 -7.876 3 HB2 GLN 12 HB2 GLN 12 -6.798 5.828 -9.290 4 HB3 GLN 12 HB3 GLN 12 -7.959 6.869 -8.479 5 HG2 GLN 12 HG2 GLN 12 -5.685 8.283 -9.660 6 HG3 GLN 12 HG3 GLN 12 -6.713 7.442 -10.820 7 HE21 GLN 12 HE21 GLN 12 -7.932 8.948 -11.725 8 HE22 GLN 12 HE22 GLN 12 -8.870 10.129 -10.881 No H/Q in entry = 8 In of MODEL 39 1 H CYS 13 H CYS 13 -7.279 6.069 -5.528 2 HA CYS 13 HA CYS 13 -7.179 8.278 -3.860 3 HB2 CYS 13 HB2 CYS 13 -9.138 8.535 -6.005 4 HB3 CYS 13 HB3 CYS 13 -9.879 8.655 -4.413 No H/Q in entry = 4 In of MODEL 39 1 H LYS 14 H LYS 14 -7.153 5.423 -3.728 2 HA LYS 14 HA LYS 14 -8.884 5.053 -1.494 3 HB2 LYS 14 HB2 LYS 14 -9.651 3.924 -4.141 4 HB3 LYS 14 HB3 LYS 14 -9.887 2.914 -2.722 5 HG2 LYS 14 HG2 LYS 14 -11.000 5.183 -1.836 6 HG3 LYS 14 HG3 LYS 14 -11.298 5.360 -3.566 7 HD2 LYS 14 HD2 LYS 14 -12.423 3.224 -3.633 8 HD3 LYS 14 HD3 LYS 14 -12.024 2.925 -1.940 9 HE2 LYS 14 HE2 LYS 14 -13.718 5.221 -2.913 10 HE3 LYS 14 HE3 LYS 14 -14.364 3.693 -2.315 11 HZ1 LYS 14 HZ1 LYS 14 -13.225 4.126 -0.198 12 HZ3 LYS 14 HZ2 LYS 14 -14.366 5.319 -0.565 13 HZ2 LYS 14 HZ3 LYS 14 -12.718 5.631 -0.781 No H/Q in entry = 13 In of MODEL 39 1 H LEU 15 H LEU 15 -8.430 3.158 -0.324 2 HA LEU 15 HA LEU 15 -5.790 2.285 -0.373 3 HB2 LEU 15 HB2 LEU 15 -7.008 2.087 1.647 4 HB3 LEU 15 HB3 LEU 15 -8.273 1.145 0.882 5 HG LEU 15 HG LEU 15 -6.473 -0.658 0.532 6 HD13 LEU 15 HD11 LEU 15 -4.440 -0.455 1.440 7 HD12 LEU 15 HD12 LEU 15 -5.063 0.308 2.903 8 HD11 LEU 15 HD13 LEU 15 -4.785 1.274 1.455 9 HD22 LEU 15 HD21 LEU 15 -7.338 -1.704 2.318 10 HD21 LEU 15 HD22 LEU 15 -8.335 -0.257 2.465 11 HD23 LEU 15 HD23 LEU 15 -6.867 -0.418 3.428 No H/Q in entry = 11 In of MODEL 39 1 H LYS 16 H LYS 16 -4.735 0.915 -1.636 2 HA LYS 16 HA LYS 16 -5.961 -0.476 -3.754 3 HB2 LYS 16 HB2 LYS 16 -3.238 -0.345 -2.578 4 HB3 LYS 16 HB3 LYS 16 -3.603 -1.756 -3.561 5 HG2 LYS 16 HG2 LYS 16 -4.214 -0.305 -5.426 6 HG3 LYS 16 HG3 LYS 16 -3.856 1.114 -4.440 7 HD2 LYS 16 HD2 LYS 16 -1.549 -0.290 -4.184 8 HD3 LYS 16 HD3 LYS 16 -2.039 -0.745 -5.818 9 HE2 LYS 16 HE2 LYS 16 -2.273 1.655 -6.370 10 HE3 LYS 16 HE3 LYS 16 -1.674 2.057 -4.761 11 HZ1 LYS 16 HZ1 LYS 16 -0.057 0.293 -6.454 12 HZ3 LYS 16 HZ2 LYS 16 0.435 1.408 -5.282 13 HZ2 LYS 16 HZ3 LYS 16 -0.070 1.949 -6.802 No H/Q in entry = 13 In of MODEL 39 1 HA PRO 17 HA PRO 17 -7.367 -4.355 -2.231 2 HB2 PRO 17 HB2 PRO 17 -5.358 -5.728 -3.949 3 HB3 PRO 17 HB3 PRO 17 -7.106 -5.966 -3.851 4 HG2 PRO 17 HG2 PRO 17 -6.019 -4.657 -5.903 5 HG3 PRO 17 HG3 PRO 17 -7.564 -4.141 -5.202 6 HD2 PRO 17 HD2 PRO 17 -4.850 -2.939 -4.907 7 HD3 PRO 17 HD3 PRO 17 -6.437 -2.146 -4.976 No H/Q in entry = 7 In of MODEL 39 1 H ALA 18 H ALA 18 -6.925 -5.260 -0.326 2 HA ALA 18 HA ALA 18 -4.566 -5.042 1.080 3 HB1 ALA 18 HB1 ALA 18 -6.899 -5.765 1.878 4 HB3 ALA 18 HB2 ALA 18 -5.493 -6.470 2.675 5 HB2 ALA 18 HB3 ALA 18 -6.381 -7.400 1.468 No H/Q in entry = 5 In of MODEL 39 1 H GLY 19 H GLY 19 -2.799 -6.378 1.477 2 HA3 GLY 19 HA2 GLY 19 -1.261 -8.055 1.101 3 HA2 GLY 19 HA3 GLY 19 -2.520 -8.956 0.270 No H/Q in entry = 3 In of MODEL 39 1 H THR 20 H THR 20 -2.088 -5.792 -0.909 2 HA THR 20 HA THR 20 -0.737 -6.868 -3.278 3 HB THR 20 HB THR 20 -2.334 -4.330 -2.887 4 HG1 THR 20 HG1 THR 20 -3.630 -6.156 -2.995 5 HG22 THR 20 HG21 THR 20 -1.942 -5.124 -5.625 6 HG21 THR 20 HG22 THR 20 -0.406 -4.766 -4.835 7 HG23 THR 20 HG23 THR 20 -1.691 -3.557 -4.856 No H/Q in entry = 7 In of MODEL 39 1 H THR 21 H THR 21 1.394 -6.639 -3.230 2 HA THR 21 HA THR 21 2.895 -4.975 -1.620 3 HB THR 21 HB THR 21 4.032 -6.738 -2.676 4 HG1 THR 21 HG1 THR 21 4.864 -4.477 -4.161 5 HG22 THR 21 HG21 THR 21 4.075 -6.002 -5.431 6 HG21 THR 21 HG22 THR 21 2.407 -6.200 -4.892 7 HG23 THR 21 HG23 THR 21 3.563 -7.515 -4.684 No H/Q in entry = 7 In of MODEL 39 1 H CYS 22 H CYS 22 3.475 -2.890 -1.641 2 HA CYS 22 HA CYS 22 2.490 -1.228 -3.846 3 HB2 CYS 22 HB2 CYS 22 2.727 0.657 -2.285 4 HB3 CYS 22 HB3 CYS 22 1.709 -0.612 -1.613 No H/Q in entry = 4 In of MODEL 39 1 H TRP 23 H TRP 23 5.394 -2.169 -2.153 2 HA TRP 23 HA TRP 23 7.009 -0.264 -3.659 3 HB2 TRP 23 HB2 TRP 23 7.325 -0.830 -1.155 4 HB3 TRP 23 HB3 TRP 23 8.088 -2.306 -1.736 5 HD1 TRP 23 HD1 TRP 23 8.624 1.001 -3.578 6 HE1 TRP 23 HE1 TRP 23 11.091 1.693 -3.327 7 HE3 TRP 23 HE3 TRP 23 10.123 -2.541 -0.209 8 HZ2 TRP 23 HZ2 TRP 23 13.370 0.850 -1.890 9 HZ3 TRP 23 HZ3 TRP 23 12.462 -2.529 0.552 10 HH2 TRP 23 HH2 TRP 23 14.051 -0.869 -0.272 No H/Q in entry = 10 In of MODEL 39 1 H ARG 24 H ARG 24 7.185 -3.740 -2.955 2 HA ARG 24 HA ARG 24 7.845 -5.525 -4.203 3 HB2 ARG 24 HB2 ARG 24 6.078 -4.388 -5.748 4 HB3 ARG 24 HB3 ARG 24 7.473 -3.919 -6.709 5 HG2 ARG 24 HG2 ARG 24 8.107 -6.347 -6.789 6 HG3 ARG 24 HG3 ARG 24 6.541 -6.701 -6.057 7 HD2 ARG 24 HD2 ARG 24 6.704 -5.013 -8.520 8 HD3 ARG 24 HD3 ARG 24 6.804 -6.769 -8.644 9 HE ARG 24 HE ARG 24 4.468 -5.214 -8.126 10 HH11 ARG 24 HH11 ARG 24 5.979 -8.298 -7.507 11 HH12 ARG 24 HH12 ARG 24 4.478 -9.125 -7.259 12 HH21 ARG 24 HH21 ARG 24 2.492 -6.300 -7.800 13 HH22 ARG 24 HH22 ARG 24 2.498 -7.991 -7.425 No H/Q in entry = 13 In of MODEL 39 1 H THR 25 H THR 25 9.884 -6.160 -4.276 2 HA THR 25 HA THR 25 11.783 -5.100 -6.094 3 HB THR 25 HB THR 25 13.356 -4.509 -4.008 4 HG1 THR 25 HG1 THR 25 10.795 -3.642 -3.165 5 HG21 THR 25 HG21 THR 25 12.341 -3.049 -6.009 6 HG23 THR 25 HG22 THR 25 13.296 -2.371 -4.691 7 HG22 THR 25 HG23 THR 25 11.536 -2.286 -4.638 No H/Q in entry = 7 In of MODEL 39 1 H SER 26 H SER 26 14.099 -5.958 -5.385 2 HA SER 26 HA SER 26 13.692 -8.786 -4.742 3 HB2 SER 26 HB2 SER 26 14.922 -7.908 -6.864 4 HB3 SER 26 HB3 SER 26 16.274 -7.637 -5.765 5 HG SER 26 HG SER 26 16.012 -9.898 -5.163 No H/Q in entry = 5 In of MODEL 39 1 H VAL 27 H VAL 27 13.739 -6.709 -2.685 2 HA VAL 27 HA VAL 27 16.178 -7.489 -1.228 3 HB VAL 27 HB VAL 27 16.012 -5.070 -1.618 4 HG13 VAL 27 HG11 VAL 27 13.648 -4.756 -1.762 5 HG12 VAL 27 HG12 VAL 27 14.239 -3.792 -0.409 6 HG11 VAL 27 HG13 VAL 27 13.417 -5.323 -0.108 7 HG23 VAL 27 HG21 VAL 27 15.467 -5.270 1.285 8 HG22 VAL 27 HG22 VAL 27 16.819 -4.524 0.431 9 HG21 VAL 27 HG23 VAL 27 16.767 -6.274 0.643 No H/Q in entry = 9 In of MODEL 39 1 H SER 28 H SER 28 12.687 -7.221 -1.088 2 HA SER 28 HA SER 28 12.383 -9.299 0.758 3 HB2 SER 28 HB2 SER 28 13.250 -7.901 2.480 4 HB3 SER 28 HB3 SER 28 12.296 -6.521 1.937 5 HG SER 28 HG SER 28 11.057 -7.242 3.517 No H/Q in entry = 5 In of MODEL 39 1 H SER 29 H SER 29 11.059 -6.292 -0.500 2 HA SER 29 HA SER 29 9.020 -5.752 -1.347 3 HB2 SER 29 HB2 SER 29 7.879 -7.361 -2.577 4 HB3 SER 29 HB3 SER 29 9.491 -8.067 -2.481 5 HG SER 29 HG SER 29 8.724 -9.638 -1.308 No H/Q in entry = 5 In of MODEL 39 1 H HIS 30 H HIS 30 6.931 -5.309 -0.652 2 HA HIS 30 HA HIS 30 6.205 -6.461 1.963 3 HB2 HIS 30 HB2 HIS 30 5.564 -3.661 1.021 4 HB3 HIS 30 HB3 HIS 30 5.307 -4.329 2.630 5 HD1 HIS 30 HD1 HIS 30 6.867 -3.064 4.084 6 HD2 HIS 30 HD2 HIS 30 8.685 -4.302 0.559 7 HE1 HIS 30 HE1 HIS 30 9.288 -2.424 4.315 8 HE2 HIS 30 HE2 HIS 30 10.350 -3.105 2.134 No H/Q in entry = 8 In of MODEL 39 1 H TYR 31 H TYR 31 3.705 -5.430 2.271 2 HA TYR 31 HA TYR 31 2.142 -6.015 -0.107 3 HB2 TYR 31 HB2 TYR 31 2.220 -7.773 2.317 4 HB3 TYR 31 HB3 TYR 31 0.714 -7.602 1.421 5 HD1 TYR 31 HD1 TYR 31 1.311 -7.673 -1.311 6 HD2 TYR 31 HD2 TYR 31 3.315 -9.734 1.824 7 HE1 TYR 31 HE1 TYR 31 2.071 -9.370 -2.921 8 HE2 TYR 31 HE2 TYR 31 4.081 -11.437 0.224 9 HH TYR 31 HH TYR 31 4.221 -11.081 -2.915 No H/Q in entry = 9 In of MODEL 39 1 H CYS 32 H CYS 32 0.015 -5.219 -0.013 2 HA CYS 32 HA CYS 32 -0.358 -2.946 1.597 3 HB2 CYS 32 HB2 CYS 32 -1.541 -3.935 -0.672 4 HB3 CYS 32 HB3 CYS 32 -2.816 -4.145 0.522 No H/Q in entry = 4 In of MODEL 39 1 H THR 33 H THR 33 -1.278 -2.643 3.522 2 HA THR 33 HA THR 33 -1.891 -4.909 5.161 3 HB THR 33 HB THR 33 -0.781 -2.919 6.071 4 HG1 THR 33 HG1 THR 33 -3.363 -3.322 7.173 5 HG22 THR 33 HG21 THR 33 -2.981 -1.191 6.471 6 HG21 THR 33 HG22 THR 33 -2.844 -1.511 4.741 7 HG23 THR 33 HG23 THR 33 -1.463 -0.869 5.633 No H/Q in entry = 7 In of MODEL 39 1 H GLY 34 H GLY 34 -3.690 -3.332 2.865 2 HA3 GLY 34 HA2 GLY 34 -5.935 -3.236 2.395 3 HA2 GLY 34 HA3 GLY 34 -6.082 -4.631 3.453 No H/Q in entry = 3 In of MODEL 39 1 H ARG 35 H ARG 35 -4.832 -1.656 4.727 2 HA ARG 35 HA ARG 35 -7.426 -1.122 6.011 3 HB2 ARG 35 HB2 ARG 35 -5.458 -2.203 7.408 4 HB3 ARG 35 HB3 ARG 35 -4.889 -0.540 7.471 5 HG2 ARG 35 HG2 ARG 35 -7.722 -1.093 8.180 6 HG3 ARG 35 HG3 ARG 35 -6.458 -1.528 9.333 7 HD2 ARG 35 HD2 ARG 35 -6.352 1.175 8.107 8 HD3 ARG 35 HD3 ARG 35 -7.596 0.871 9.319 9 HE ARG 35 HE ARG 35 -4.967 0.046 10.135 10 HH11 ARG 35 HH11 ARG 35 -7.203 2.721 9.976 11 HH12 ARG 35 HH12 ARG 35 -6.465 3.578 11.287 12 HH21 ARG 35 HH21 ARG 35 -3.996 1.171 11.860 13 HH22 ARG 35 HH22 ARG 35 -4.644 2.699 12.357 No H/Q in entry = 13 In of MODEL 39 1 H SER 36 H SER 36 -4.283 0.213 5.103 2 HA SER 36 HA SER 36 -5.585 2.741 4.449 3 HB2 SER 36 HB2 SER 36 -4.155 4.102 5.744 4 HB3 SER 36 HB3 SER 36 -4.623 2.799 6.836 5 HG SER 36 HG SER 36 -2.631 2.086 6.852 No H/Q in entry = 5 In of MODEL 39 1 H CYS 37 H CYS 37 -4.176 4.171 3.152 2 HA CYS 37 HA CYS 37 -2.835 2.666 1.132 3 HB2 CYS 37 HB2 CYS 37 -3.166 5.630 1.589 4 HB3 CYS 37 HB3 CYS 37 -2.309 4.967 0.202 No H/Q in entry = 4 In of MODEL 39 1 H GLU 38 H GLU 38 -1.828 4.267 4.016 2 HA GLU 38 HA GLU 38 0.906 4.646 3.266 3 HB2 GLU 38 HB2 GLU 38 -0.481 4.622 5.948 4 HB3 GLU 38 HB3 GLU 38 1.233 4.962 5.748 5 HG2 GLU 38 HG2 GLU 38 -0.679 6.550 4.137 6 HG3 GLU 38 HG3 GLU 38 -0.591 6.875 5.868 No H/Q in entry = 6 In of MODEL 39 1 H CYS 39 H CYS 39 1.907 2.811 2.608 2 HA CYS 39 HA CYS 39 1.539 0.245 3.643 3 HB2 CYS 39 HB2 CYS 39 3.533 1.578 1.918 4 HB3 CYS 39 HB3 CYS 39 4.096 0.122 2.732 No H/Q in entry = 4 In of MODEL 39 1 HA PRO 40 HA PRO 40 3.696 0.392 7.504 2 HB2 PRO 40 HB2 PRO 40 4.154 -2.239 7.890 3 HB3 PRO 40 HB3 PRO 40 2.536 -1.536 8.009 4 HG2 PRO 40 HG2 PRO 40 3.791 -3.026 5.736 5 HG3 PRO 40 HG3 PRO 40 2.153 -3.172 6.401 6 HD2 PRO 40 HD2 PRO 40 2.721 -1.753 4.150 7 HD3 PRO 40 HD3 PRO 40 1.386 -1.341 5.243 No H/Q in entry = 7 In of MODEL 39 1 H SER 41 H SER 41 5.733 -0.623 8.543 2 HA SER 41 HA SER 41 7.909 -0.448 6.572 3 HB2 SER 41 HB2 SER 41 9.341 0.259 8.427 4 HB3 SER 41 HB3 SER 41 7.915 1.292 8.328 5 HG SER 41 HG SER 41 8.273 -0.898 10.101 No H/Q in entry = 5 In of MODEL 39 1 H TYR 42 H TYR 42 6.405 -2.876 7.131 2 HA TYR 42 HA TYR 42 8.434 -4.522 8.477 3 HB2 TYR 42 HB2 TYR 42 5.659 -5.410 7.697 4 HB3 TYR 42 HB3 TYR 42 6.752 -6.156 8.858 5 HD1 TYR 42 HD1 TYR 42 7.546 -4.243 10.713 6 HD2 TYR 42 HD2 TYR 42 3.819 -4.441 8.672 7 HE1 TYR 42 HE1 TYR 42 6.490 -2.967 12.530 8 HE2 TYR 42 HE2 TYR 42 2.752 -3.165 10.482 9 HH TYR 42 HH TYR 42 4.496 -1.503 12.835 No H/Q in entry = 9 In of MODEL 39 1 HA PRO 43 HA PRO 43 9.696 -6.298 4.641 2 HB2 PRO 43 HB2 PRO 43 10.476 -8.768 5.450 3 HB3 PRO 43 HB3 PRO 43 11.406 -7.307 5.799 4 HG2 PRO 43 HG2 PRO 43 9.501 -8.806 7.557 5 HG3 PRO 43 HG3 PRO 43 11.083 -8.111 7.958 6 HD2 PRO 43 HD2 PRO 43 8.752 -6.885 8.586 7 HD3 PRO 43 HD3 PRO 43 10.229 -5.982 8.191 No H/Q in entry = 7 In of MODEL 39 1 H GLY 44 H GLY 44 7.333 -7.967 6.617 2 HA3 GLY 44 HA2 GLY 44 5.267 -8.705 5.632 3 HA2 GLY 44 HA3 GLY 44 6.147 -9.057 4.152 No H/Q in entry = 3 In of MODEL 40 1 H1 ALA 1 H3 ALA 1 -16.629 5.625 2.342 2 H2 ALA 1 H2 ALA 1 -16.165 5.638 0.689 3 H3 ALA 1 H1 ALA 1 -16.024 4.197 1.612 4 HA ALA 1 HA ALA 1 -14.369 5.156 2.968 5 HB1 ALA 1 HB1 ALA 1 -13.599 4.033 0.993 6 HB3 ALA 1 HB2 ALA 1 -12.610 5.472 1.242 7 HB2 ALA 1 HB3 ALA 1 -13.875 5.472 0.013 No H/Q in entry = 7 In of MODEL 40 1 H MET 2 H MET 2 -12.725 6.926 3.121 2 HA MET 2 HA MET 2 -13.615 9.534 2.194 3 HB2 MET 2 HB2 MET 2 -13.754 8.624 5.022 4 HB3 MET 2 HB3 MET 2 -13.185 10.262 4.730 5 HG2 MET 2 HG2 MET 2 -15.631 9.498 3.291 6 HG3 MET 2 HG3 MET 2 -15.771 9.584 5.046 7 HE2 MET 2 HE1 MET 2 -15.595 12.709 1.939 8 HE1 MET 2 HE2 MET 2 -14.968 11.064 1.832 9 HE3 MET 2 HE3 MET 2 -13.903 12.385 2.313 No H/Q in entry = 9 In of MODEL 40 1 H ASP 3 H ASP 3 -11.969 10.972 1.946 2 HA ASP 3 HA ASP 3 -9.841 11.746 1.738 3 HB2 ASP 3 HB2 ASP 3 -9.844 10.425 4.402 4 HB3 ASP 3 HB3 ASP 3 -8.275 10.825 3.709 No H/Q in entry = 4 In of MODEL 40 1 H CYS 4 H CYS 4 -7.678 11.144 1.101 2 HA CYS 4 HA CYS 4 -7.023 8.348 0.835 3 HB2 CYS 4 HB2 CYS 4 -6.709 8.713 -1.722 4 HB3 CYS 4 HB3 CYS 4 -8.296 8.290 -1.093 No H/Q in entry = 4 In of MODEL 40 1 H THR 5 H THR 5 -5.011 8.458 1.590 2 HA THR 5 HA THR 5 -3.306 10.711 1.209 3 HB THR 5 HB THR 5 -2.161 8.074 1.977 4 HG1 THR 5 HG1 THR 5 -3.890 7.812 3.200 5 HG21 THR 5 HG21 THR 5 -1.336 10.698 2.224 6 HG23 THR 5 HG22 THR 5 -0.642 9.291 3.031 7 HG22 THR 5 HG23 THR 5 -1.874 10.257 3.844 No H/Q in entry = 7 In of MODEL 40 1 H THR 6 H THR 6 -2.914 11.095 -0.936 2 HA THR 6 HA THR 6 -2.458 9.302 -2.967 3 HB THR 6 HB THR 6 -0.745 11.711 -3.027 4 HG1 THR 6 HG1 THR 6 -2.239 12.891 -2.145 5 HG21 THR 6 HG21 THR 6 -2.867 10.597 -4.838 6 HG23 THR 6 HG22 THR 6 -1.121 10.590 -5.088 7 HG22 THR 6 HG23 THR 6 -2.012 12.111 -5.129 No H/Q in entry = 7 In of MODEL 40 1 H GLY 7 H GLY 7 -1.142 7.591 -2.799 2 HA3 GLY 7 HA2 GLY 7 1.714 8.096 -2.533 3 HA2 GLY 7 HA3 GLY 7 1.002 7.046 -1.317 No H/Q in entry = 3 In of MODEL 40 1 HA PRO 8 HA PRO 8 2.307 4.275 -4.747 2 HB2 PRO 8 HB2 PRO 8 3.136 2.244 -3.171 3 HB3 PRO 8 HB3 PRO 8 4.155 3.645 -3.523 4 HG2 PRO 8 HG2 PRO 8 2.500 3.069 -1.096 5 HG3 PRO 8 HG3 PRO 8 4.146 3.719 -1.198 6 HD2 PRO 8 HD2 PRO 8 1.957 5.281 -0.790 7 HD3 PRO 8 HD3 PRO 8 3.409 5.853 -1.636 No H/Q in entry = 7 In of MODEL 40 1 H CYS 9 H CYS 9 0.495 3.464 -1.808 2 HA CYS 9 HA CYS 9 -0.868 1.270 -3.117 3 HB2 CYS 9 HB2 CYS 9 -0.193 1.667 -0.541 4 HB3 CYS 9 HB3 CYS 9 -1.842 2.282 -0.506 No H/Q in entry = 4 In of MODEL 40 1 H CYS 10 H CYS 10 -1.453 4.616 -2.354 2 HA CYS 10 HA CYS 10 -4.246 4.369 -3.224 3 HB2 CYS 10 HB2 CYS 10 -2.755 6.403 -1.603 4 HB3 CYS 10 HB3 CYS 10 -4.238 6.864 -2.432 No H/Q in entry = 4 In of MODEL 40 1 H ARG 11 H ARG 11 -5.024 5.428 -4.997 2 HA ARG 11 HA ARG 11 -3.321 7.279 -6.452 3 HB2 ARG 11 HB2 ARG 11 -2.742 4.908 -7.187 4 HB3 ARG 11 HB3 ARG 11 -4.356 4.835 -7.881 5 HG2 ARG 11 HG2 ARG 11 -3.543 7.104 -9.006 6 HG3 ARG 11 HG3 ARG 11 -1.970 6.338 -8.772 7 HD2 ARG 11 HD2 ARG 11 -3.369 4.268 -9.785 8 HD3 ARG 11 HD3 ARG 11 -4.191 5.613 -10.574 9 HE ARG 11 HE ARG 11 -2.337 5.933 -11.871 10 HH11 ARG 11 HH11 ARG 11 -1.456 3.957 -9.132 11 HH12 ARG 11 HH12 ARG 11 0.137 3.625 -9.725 12 HH21 ARG 11 HH21 ARG 11 -0.242 5.498 -12.652 13 HH22 ARG 11 HH22 ARG 11 0.827 4.501 -11.723 No H/Q in entry = 13 In of MODEL 40 1 H GLN 12 H GLN 12 -6.271 5.306 -6.797 2 HA GLN 12 HA GLN 12 -7.618 7.516 -8.130 3 HB2 GLN 12 HB2 GLN 12 -8.268 4.635 -7.631 4 HB3 GLN 12 HB3 GLN 12 -9.531 5.755 -8.122 5 HG2 GLN 12 HG2 GLN 12 -7.692 6.324 -9.982 6 HG3 GLN 12 HG3 GLN 12 -7.275 4.642 -9.660 7 HE21 GLN 12 HE21 GLN 12 -9.932 6.781 -10.540 8 HE22 GLN 12 HE22 GLN 12 -10.833 5.599 -11.421 No H/Q in entry = 8 In of MODEL 40 1 H CYS 13 H CYS 13 -6.929 7.176 -5.093 2 HA CYS 13 HA CYS 13 -7.780 8.142 -3.222 3 HB2 CYS 13 HB2 CYS 13 -9.107 9.602 -4.861 4 HB3 CYS 13 HB3 CYS 13 -10.445 8.494 -4.577 No H/Q in entry = 4 In of MODEL 40 1 H LYS 14 H LYS 14 -7.893 5.341 -3.942 2 HA LYS 14 HA LYS 14 -9.784 4.490 -1.900 3 HB2 LYS 14 HB2 LYS 14 -9.753 3.400 -4.719 4 HB3 LYS 14 HB3 LYS 14 -10.525 2.579 -3.369 5 HG2 LYS 14 HG2 LYS 14 -11.237 5.374 -4.213 6 HG3 LYS 14 HG3 LYS 14 -12.041 3.934 -4.842 7 HD2 LYS 14 HD2 LYS 14 -12.671 3.302 -2.553 8 HD3 LYS 14 HD3 LYS 14 -11.892 4.764 -1.944 9 HE2 LYS 14 HE2 LYS 14 -13.523 6.146 -2.781 10 HE3 LYS 14 HE3 LYS 14 -13.962 5.024 -4.069 11 HZ3 LYS 14 HZ1 LYS 14 -15.393 3.922 -2.743 12 HZ2 LYS 14 HZ2 LYS 14 -15.436 5.388 -1.901 13 HZ1 LYS 14 HZ3 LYS 14 -14.459 4.124 -1.347 No H/Q in entry = 13 In of MODEL 40 1 H LEU 15 H LEU 15 -8.364 3.658 -0.499 2 HA LEU 15 HA LEU 15 -5.853 2.738 -0.827 3 HB2 LEU 15 HB2 LEU 15 -7.611 2.752 1.241 4 HB3 LEU 15 HB3 LEU 15 -7.460 1.028 0.963 5 HG LEU 15 HG LEU 15 -5.883 1.585 2.639 6 HD12 LEU 15 HD11 LEU 15 -4.160 1.557 0.192 7 HD11 LEU 15 HD12 LEU 15 -5.148 0.161 0.622 8 HD13 LEU 15 HD13 LEU 15 -3.915 0.746 1.739 9 HD23 LEU 15 HD21 LEU 15 -4.196 3.454 1.225 10 HD22 LEU 15 HD22 LEU 15 -4.909 3.574 2.833 11 HD21 LEU 15 HD23 LEU 15 -5.831 4.086 1.420 No H/Q in entry = 11 In of MODEL 40 1 H LYS 16 H LYS 16 -5.019 1.358 -2.232 2 HA LYS 16 HA LYS 16 -6.297 -0.474 -3.796 3 HB2 LYS 16 HB2 LYS 16 -3.518 -0.057 -2.930 4 HB3 LYS 16 HB3 LYS 16 -3.870 -1.692 -3.472 5 HG2 LYS 16 HG2 LYS 16 -4.670 -0.844 -5.598 6 HG3 LYS 16 HG3 LYS 16 -4.400 0.814 -5.055 7 HD2 LYS 16 HD2 LYS 16 -1.957 -0.181 -4.616 8 HD3 LYS 16 HD3 LYS 16 -2.459 -1.244 -5.932 9 HE2 LYS 16 HE2 LYS 16 -3.228 1.105 -6.956 10 HE3 LYS 16 HE3 LYS 16 -1.901 1.663 -5.937 11 HZ2 LYS 16 HZ1 LYS 16 -1.179 1.123 -8.195 12 HZ1 LYS 16 HZ2 LYS 16 -1.690 -0.475 -7.988 13 HZ3 LYS 16 HZ3 LYS 16 -0.423 0.134 -7.049 No H/Q in entry = 13 In of MODEL 40 1 HA PRO 17 HA PRO 17 -7.439 -4.078 -1.545 2 HB2 PRO 17 HB2 PRO 17 -6.242 -6.125 -2.951 3 HB3 PRO 17 HB3 PRO 17 -7.744 -5.327 -3.428 4 HG2 PRO 17 HG2 PRO 17 -4.957 -4.864 -4.405 5 HG3 PRO 17 HG3 PRO 17 -6.475 -4.905 -5.321 6 HD2 PRO 17 HD2 PRO 17 -5.281 -2.588 -4.674 7 HD3 PRO 17 HD3 PRO 17 -7.050 -2.747 -4.704 No H/Q in entry = 7 In of MODEL 40 1 H ALA 18 H ALA 18 -6.768 -5.408 0.093 2 HA ALA 18 HA ALA 18 -4.298 -4.908 1.311 3 HB3 ALA 18 HB1 ALA 18 -6.218 -7.194 1.742 4 HB1 ALA 18 HB2 ALA 18 -6.206 -5.649 2.593 5 HB2 ALA 18 HB3 ALA 18 -4.875 -6.786 2.809 No H/Q in entry = 5 In of MODEL 40 1 H GLY 19 H GLY 19 -2.712 -6.675 1.929 2 HA3 GLY 19 HA2 GLY 19 -1.071 -8.144 1.285 3 HA2 GLY 19 HA3 GLY 19 -2.322 -8.966 0.366 No H/Q in entry = 3 In of MODEL 40 1 H THR 20 H THR 20 -1.767 -5.662 -0.407 2 HA THR 20 HA THR 20 -0.504 -6.494 -2.922 3 HB THR 20 HB THR 20 -1.960 -3.940 -2.207 4 HG1 THR 20 HG1 THR 20 -3.659 -4.931 -2.897 5 HG21 THR 20 HG21 THR 20 -0.201 -3.653 -3.962 6 HG23 THR 20 HG22 THR 20 -1.849 -3.293 -4.479 7 HG22 THR 20 HG23 THR 20 -1.091 -4.816 -4.944 No H/Q in entry = 7 In of MODEL 40 1 H THR 21 H THR 21 1.652 -6.467 -2.673 2 HA THR 21 HA THR 21 3.112 -4.843 -0.939 3 HB THR 21 HB THR 21 4.566 -5.542 -3.377 4 HG1 THR 21 HG1 THR 21 3.326 -7.258 -3.681 5 HG21 THR 21 HG21 THR 21 4.804 -6.170 -0.466 6 HG23 THR 21 HG22 THR 21 5.905 -5.271 -1.509 7 HG22 THR 21 HG23 THR 21 5.774 -7.022 -1.666 No H/Q in entry = 7 In of MODEL 40 1 H CYS 22 H CYS 22 4.228 -2.929 -1.177 2 HA CYS 22 HA CYS 22 3.157 -1.114 -3.161 3 HB2 CYS 22 HB2 CYS 22 4.912 -0.795 -0.741 4 HB3 CYS 22 HB3 CYS 22 4.727 0.519 -1.897 No H/Q in entry = 4 In of MODEL 40 1 H TRP 23 H TRP 23 6.453 -1.988 -2.100 2 HA TRP 23 HA TRP 23 7.507 -1.042 -4.646 3 HB2 TRP 23 HB2 TRP 23 8.517 -1.244 -1.970 4 HB3 TRP 23 HB3 TRP 23 9.581 -2.132 -3.056 5 HD1 TRP 23 HD1 TRP 23 7.796 1.002 -4.305 6 HE1 TRP 23 HE1 TRP 23 9.549 2.841 -4.723 7 HE3 TRP 23 HE3 TRP 23 11.892 -1.308 -2.298 8 HZ2 TRP 23 HZ2 TRP 23 12.303 3.256 -4.262 9 HZ3 TRP 23 HZ3 TRP 23 14.047 -0.122 -2.326 10 HH2 TRP 23 HH2 TRP 23 14.247 2.113 -3.289 No H/Q in entry = 10 In of MODEL 40 1 H ARG 24 H ARG 24 8.560 -3.816 -2.725 2 HA ARG 24 HA ARG 24 9.056 -5.965 -3.287 3 HB2 ARG 24 HB2 ARG 24 6.489 -5.631 -3.984 4 HB3 ARG 24 HB3 ARG 24 7.159 -5.974 -5.573 5 HG2 ARG 24 HG2 ARG 24 7.351 -7.728 -3.134 6 HG3 ARG 24 HG3 ARG 24 6.342 -8.003 -4.555 7 HD2 ARG 24 HD2 ARG 24 8.759 -7.740 -5.721 8 HD3 ARG 24 HD3 ARG 24 9.235 -8.423 -4.167 9 HE ARG 24 HE ARG 24 8.293 -10.418 -4.788 10 HH11 ARG 24 HH11 ARG 24 7.211 -7.920 -6.973 11 HH12 ARG 24 HH12 ARG 24 6.461 -9.031 -8.069 12 HH21 ARG 24 HH21 ARG 24 7.307 -11.880 -6.229 13 HH22 ARG 24 HH22 ARG 24 6.515 -11.279 -7.647 No H/Q in entry = 13 In of MODEL 40 1 H THR 25 H THR 25 11.145 -5.338 -4.032 2 HA THR 25 HA THR 25 11.418 -5.346 -6.965 3 HB THR 25 HB THR 25 13.449 -4.073 -6.726 4 HG1 THR 25 HG1 THR 25 13.044 -4.416 -3.945 5 HG23 THR 25 HG21 THR 25 12.695 -2.006 -5.760 6 HG22 THR 25 HG22 THR 25 11.403 -2.842 -4.899 7 HG21 THR 25 HG23 THR 25 11.376 -2.754 -6.660 No H/Q in entry = 7 In of MODEL 40 1 H SER 26 H SER 26 12.774 -6.528 -3.933 2 HA SER 26 HA SER 26 13.369 -9.075 -4.902 3 HB2 SER 26 HB2 SER 26 15.156 -7.397 -6.011 4 HB3 SER 26 HB3 SER 26 15.987 -7.736 -4.493 5 HG SER 26 HG SER 26 16.602 -9.487 -5.473 No H/Q in entry = 5 In of MODEL 40 1 H VAL 27 H VAL 27 14.321 -6.518 -2.679 2 HA VAL 27 HA VAL 27 14.639 -8.539 -0.558 3 HB VAL 27 HB VAL 27 15.675 -5.707 -0.481 4 HG12 VAL 27 HG11 VAL 27 17.199 -6.792 1.254 5 HG11 VAL 27 HG12 VAL 27 16.067 -8.144 1.230 6 HG13 VAL 27 HG13 VAL 27 15.514 -6.539 1.707 7 HG21 VAL 27 HG21 VAL 27 16.959 -8.219 -1.501 8 HG23 VAL 27 HG22 VAL 27 17.924 -6.895 -0.849 9 HG22 VAL 27 HG23 VAL 27 16.889 -6.624 -2.251 No H/Q in entry = 9 In of MODEL 40 1 H SER 28 H SER 28 13.098 -5.519 -1.454 2 HA SER 28 HA SER 28 11.788 -5.241 1.114 3 HB2 SER 28 HB2 SER 28 12.106 -3.601 -1.313 4 HB3 SER 28 HB3 SER 28 10.538 -3.442 -0.521 5 HG SER 28 HG SER 28 11.595 -2.866 1.376 No H/Q in entry = 5 In of MODEL 40 1 H SER 29 H SER 29 9.583 -5.463 1.501 2 HA SER 29 HA SER 29 7.736 -6.244 -0.529 3 HB2 SER 29 HB2 SER 29 9.140 -8.347 -0.090 4 HB3 SER 29 HB3 SER 29 8.354 -8.400 1.488 5 HG SER 29 HG SER 29 6.379 -8.623 0.472 No H/Q in entry = 5 In of MODEL 40 1 H HIS 30 H HIS 30 6.812 -4.369 0.554 2 HA HIS 30 HA HIS 30 5.654 -4.945 3.189 3 HB2 HIS 30 HB2 HIS 30 5.845 -2.326 1.686 4 HB3 HIS 30 HB3 HIS 30 5.183 -2.530 3.304 5 HD1 HIS 30 HD1 HIS 30 6.810 -1.571 4.894 6 HD2 HIS 30 HD2 HIS 30 8.690 -3.699 1.860 7 HE1 HIS 30 HE1 HIS 30 9.261 -1.515 5.452 8 HE2 HIS 30 HE2 HIS 30 10.387 -2.736 3.558 No H/Q in entry = 8 In of MODEL 40 1 H TYR 31 H TYR 31 3.810 -6.064 2.896 2 HA TYR 31 HA TYR 31 2.032 -5.576 0.701 3 HB2 TYR 31 HB2 TYR 31 1.815 -7.283 3.182 4 HB3 TYR 31 HB3 TYR 31 0.531 -7.176 1.982 5 HD1 TYR 31 HD1 TYR 31 3.039 -9.221 3.025 6 HD2 TYR 31 HD2 TYR 31 1.652 -7.393 -0.557 7 HE1 TYR 31 HE1 TYR 31 4.133 -10.986 1.708 8 HE2 TYR 31 HE2 TYR 31 2.741 -9.153 -1.884 9 HH TYR 31 HH TYR 31 3.466 -11.586 -1.475 No H/Q in entry = 9 In of MODEL 40 1 H CYS 32 H CYS 32 0.035 -4.586 0.712 2 HA CYS 32 HA CYS 32 -0.330 -2.554 2.735 3 HB2 CYS 32 HB2 CYS 32 -1.372 -3.096 0.023 4 HB3 CYS 32 HB3 CYS 32 -2.490 -2.284 1.113 No H/Q in entry = 4 In of MODEL 40 1 H THR 33 H THR 33 -2.096 -2.333 4.096 2 HA THR 33 HA THR 33 -3.586 -4.818 4.573 3 HB THR 33 HB THR 33 -3.829 -4.158 6.829 4 HG1 THR 33 HG1 THR 33 -2.957 -1.582 6.029 5 HG22 THR 33 HG21 THR 33 -1.244 -2.877 6.775 6 HG21 THR 33 HG22 THR 33 -1.285 -4.321 5.763 7 HG23 THR 33 HG23 THR 33 -1.727 -4.425 7.467 No H/Q in entry = 7 In of MODEL 40 1 H GLY 34 H GLY 34 -4.200 -2.646 2.565 2 HA3 GLY 34 HA2 GLY 34 -6.031 -1.506 1.775 3 HA2 GLY 34 HA3 GLY 34 -6.961 -2.723 2.636 No H/Q in entry = 3 In of MODEL 40 1 H ARG 35 H ARG 35 -4.820 -0.564 4.336 2 HA ARG 35 HA ARG 35 -7.168 0.878 5.376 3 HB2 ARG 35 HB2 ARG 35 -4.772 -0.242 6.778 4 HB3 ARG 35 HB3 ARG 35 -5.596 1.159 7.448 5 HG2 ARG 35 HG2 ARG 35 -7.072 -1.357 6.753 6 HG3 ARG 35 HG3 ARG 35 -6.273 -1.139 8.311 7 HD2 ARG 35 HD2 ARG 35 -8.259 -0.275 8.924 8 HD3 ARG 35 HD3 ARG 35 -7.646 1.178 8.136 9 HE ARG 35 HE ARG 35 -9.022 -0.564 6.331 10 HH11 ARG 35 HH11 ARG 35 -9.454 1.936 8.727 11 HH12 ARG 35 HH12 ARG 35 -10.973 2.463 8.084 12 HH21 ARG 35 HH21 ARG 35 -11.020 0.128 5.484 13 HH22 ARG 35 HH22 ARG 35 -11.862 1.437 6.244 No H/Q in entry = 13 In of MODEL 40 1 H SER 36 H SER 36 -3.647 1.266 5.576 2 HA SER 36 HA SER 36 -3.987 4.105 4.922 3 HB2 SER 36 HB2 SER 36 -2.752 3.299 7.037 4 HB3 SER 36 HB3 SER 36 -1.446 2.846 5.942 5 HG SER 36 HG SER 36 -1.644 5.114 5.174 No H/Q in entry = 5 In of MODEL 40 1 H CYS 37 H CYS 37 -2.780 5.101 3.303 2 HA CYS 37 HA CYS 37 -2.164 3.452 1.057 3 HB2 CYS 37 HB2 CYS 37 -1.417 6.357 1.314 4 HB3 CYS 37 HB3 CYS 37 -1.817 5.455 -0.143 No H/Q in entry = 4 In of MODEL 40 1 H GLU 38 H GLU 38 -0.366 4.575 3.736 2 HA GLU 38 HA GLU 38 2.197 4.317 2.370 3 HB2 GLU 38 HB2 GLU 38 1.574 5.017 5.245 4 HB3 GLU 38 HB3 GLU 38 3.168 5.061 4.505 5 HG2 GLU 38 HG2 GLU 38 0.918 6.677 3.380 6 HG3 GLU 38 HG3 GLU 38 1.842 7.252 4.767 No H/Q in entry = 6 In of MODEL 40 1 H CYS 39 H CYS 39 2.967 2.330 2.113 2 HA CYS 39 HA CYS 39 2.136 0.066 3.544 3 HB2 CYS 39 HB2 CYS 39 4.308 0.685 1.615 4 HB3 CYS 39 HB3 CYS 39 4.498 -0.770 2.587 No H/Q in entry = 4 In of MODEL 40 1 HA PRO 40 HA PRO 40 4.532 1.010 7.261 2 HB2 PRO 40 HB2 PRO 40 3.535 -1.035 8.750 3 HB3 PRO 40 HB3 PRO 40 2.669 0.485 8.497 4 HG2 PRO 40 HG2 PRO 40 2.328 -2.144 7.105 5 HG3 PRO 40 HG3 PRO 40 1.088 -1.023 7.699 6 HD2 PRO 40 HD2 PRO 40 1.799 -1.144 5.095 7 HD3 PRO 40 HD3 PRO 40 1.293 0.371 5.871 No H/Q in entry = 7 In of MODEL 40 1 H SER 41 H SER 41 5.851 -0.464 8.783 2 HA SER 41 HA SER 41 7.586 -2.069 7.108 3 HB2 SER 41 HB2 SER 41 8.002 -1.740 10.058 4 HB3 SER 41 HB3 SER 41 9.197 -1.836 8.765 5 HG SER 41 HG SER 41 7.634 0.347 9.590 No H/Q in entry = 5 In of MODEL 40 1 H TYR 42 H TYR 42 5.409 -3.465 7.036 2 HA TYR 42 HA TYR 42 5.689 -5.572 9.079 3 HB2 TYR 42 HB2 TYR 42 3.311 -4.363 7.777 4 HB3 TYR 42 HB3 TYR 42 3.260 -6.101 8.051 5 HD1 TYR 42 HD1 TYR 42 3.093 -7.003 10.277 6 HD2 TYR 42 HD2 TYR 42 3.433 -2.806 9.671 7 HE1 TYR 42 HE1 TYR 42 2.442 -6.618 12.617 8 HE2 TYR 42 HE2 TYR 42 2.784 -2.409 12.009 9 HH TYR 42 HH TYR 42 1.270 -4.436 13.867 No H/Q in entry = 9 In of MODEL 40 1 HA PRO 43 HA PRO 43 7.343 -7.346 5.108 2 HB2 PRO 43 HB2 PRO 43 8.390 -9.193 7.201 3 HB3 PRO 43 HB3 PRO 43 9.211 -8.502 5.796 4 HG2 PRO 43 HG2 PRO 43 9.687 -7.562 8.239 5 HG3 PRO 43 HG3 PRO 43 9.583 -6.468 6.848 6 HD2 PRO 43 HD2 PRO 43 7.596 -6.973 9.016 7 HD3 PRO 43 HD3 PRO 43 7.978 -5.464 8.163 No H/Q in entry = 7 In of MODEL 40 1 H GLY 44 H GLY 44 6.890 -9.370 4.108 2 HA3 GLY 44 HA2 GLY 44 5.244 -11.304 5.501 3 HA2 GLY 44 HA3 GLY 44 4.398 -10.382 4.267 No H/Q in entry = 3 In of MODEL 41 1 H1 ALA 1 H3 ALA 1 -14.691 16.113 0.516 2 H2 ALA 1 H2 ALA 1 -14.651 16.373 2.212 3 H3 ALA 1 H1 ALA 1 -14.392 17.683 1.134 4 HA ALA 1 HA ALA 1 -12.369 16.834 0.420 5 HB3 ALA 1 HB1 ALA 1 -11.084 16.958 2.425 6 HB2 ALA 1 HB2 ALA 1 -12.463 16.463 3.407 7 HB1 ALA 1 HB3 ALA 1 -12.468 18.036 2.610 No H/Q in entry = 7 In of MODEL 41 1 H MET 2 H MET 2 -13.796 14.591 2.791 2 HA MET 2 HA MET 2 -13.638 12.336 3.042 3 HB2 MET 2 HB2 MET 2 -13.289 12.732 0.113 4 HB3 MET 2 HB3 MET 2 -12.900 11.148 0.769 5 HG2 MET 2 HG2 MET 2 -15.050 10.642 1.194 6 HG3 MET 2 HG3 MET 2 -15.469 12.297 1.630 7 HE2 MET 2 HE1 MET 2 -18.010 12.358 -1.114 8 HE1 MET 2 HE2 MET 2 -17.552 12.746 0.545 9 HE3 MET 2 HE3 MET 2 -17.792 11.065 0.066 No H/Q in entry = 9 In of MODEL 41 1 H ASP 3 H ASP 3 -12.000 10.388 2.385 2 HA ASP 3 HA ASP 3 -9.286 11.416 2.899 3 HB2 ASP 3 HB2 ASP 3 -8.949 9.255 4.198 4 HB3 ASP 3 HB3 ASP 3 -10.000 10.453 4.948 No H/Q in entry = 4 In of MODEL 41 1 H CYS 4 H CYS 4 -8.010 11.015 1.227 2 HA CYS 4 HA CYS 4 -8.497 8.601 -0.382 3 HB2 CYS 4 HB2 CYS 4 -7.205 11.239 -1.075 4 HB3 CYS 4 HB3 CYS 4 -7.093 9.822 -2.114 No H/Q in entry = 4 In of MODEL 41 1 H THR 5 H THR 5 -6.143 10.329 1.512 2 HA THR 5 HA THR 5 -3.957 9.918 2.047 3 HB THR 5 HB THR 5 -4.994 8.347 3.512 4 HG1 THR 5 HG1 THR 5 -2.768 8.071 3.375 5 HG23 THR 5 HG21 THR 5 -6.463 7.145 2.053 6 HG22 THR 5 HG22 THR 5 -5.398 6.000 2.869 7 HG21 THR 5 HG23 THR 5 -5.096 6.442 1.189 No H/Q in entry = 7 In of MODEL 41 1 H THR 6 H THR 6 -3.324 10.511 -0.186 2 HA THR 6 HA THR 6 -2.845 8.654 -2.214 3 HB THR 6 HB THR 6 -1.186 10.327 -3.060 4 HG1 THR 6 HG1 THR 6 -1.905 11.798 -0.750 5 HG22 THR 6 HG21 THR 6 -3.565 11.873 -2.151 6 HG21 THR 6 HG22 THR 6 -3.757 10.543 -3.293 7 HG23 THR 6 HG23 THR 6 -2.721 11.911 -3.699 No H/Q in entry = 7 In of MODEL 41 1 H GLY 7 H GLY 7 -1.355 7.123 -2.522 2 HA3 GLY 7 HA2 GLY 7 1.306 7.193 -1.688 3 HA2 GLY 7 HA3 GLY 7 0.398 6.347 -0.445 No H/Q in entry = 3 In of MODEL 41 1 HA PRO 8 HA PRO 8 1.484 3.396 -3.930 2 HB2 PRO 8 HB2 PRO 8 3.379 1.919 -2.738 3 HB3 PRO 8 HB3 PRO 8 3.762 3.454 -3.527 4 HG2 PRO 8 HG2 PRO 8 3.383 2.861 -0.619 5 HG3 PRO 8 HG3 PRO 8 4.606 3.876 -1.403 6 HD2 PRO 8 HD2 PRO 8 2.336 4.852 -0.206 7 HD3 PRO 8 HD3 PRO 8 3.208 5.684 -1.509 No H/Q in entry = 7 In of MODEL 41 1 H CYS 9 H CYS 9 -0.783 3.220 -2.474 2 HA CYS 9 HA CYS 9 -1.190 0.446 -2.227 3 HB2 CYS 9 HB2 CYS 9 -0.379 1.865 0.209 4 HB3 CYS 9 HB3 CYS 9 -1.877 0.958 0.388 No H/Q in entry = 4 In of MODEL 41 1 H CYS 10 H CYS 10 -2.396 2.709 -3.492 2 HA CYS 10 HA CYS 10 -5.118 2.153 -2.963 3 HB2 CYS 10 HB2 CYS 10 -5.814 4.404 -2.197 4 HB3 CYS 10 HB3 CYS 10 -4.800 3.575 -1.021 No H/Q in entry = 4 In of MODEL 41 1 H ARG 11 H ARG 11 -5.800 2.096 -4.994 2 HA ARG 11 HA ARG 11 -4.626 3.424 -7.154 3 HB2 ARG 11 HB2 ARG 11 -6.502 1.464 -6.880 4 HB3 ARG 11 HB3 ARG 11 -7.491 2.805 -7.441 5 HG2 ARG 11 HG2 ARG 11 -5.020 1.785 -8.827 6 HG3 ARG 11 HG3 ARG 11 -6.679 1.378 -9.271 7 HD2 ARG 11 HD2 ARG 11 -7.149 3.557 -9.973 8 HD3 ARG 11 HD3 ARG 11 -5.766 4.230 -9.110 9 HE ARG 11 HE ARG 11 -4.613 2.593 -10.922 10 HH11 ARG 11 HH11 ARG 11 -6.991 5.134 -11.190 11 HH12 ARG 11 HH12 ARG 11 -6.512 5.583 -12.793 12 HH21 ARG 11 HH21 ARG 11 -3.982 3.183 -13.029 13 HH22 ARG 11 HH22 ARG 11 -4.805 4.475 -13.837 No H/Q in entry = 13 In of MODEL 41 1 H GLN 12 H GLN 12 -4.388 5.614 -6.660 2 HA GLN 12 HA GLN 12 -4.943 7.813 -6.811 3 HB2 GLN 12 HB2 GLN 12 -7.712 6.939 -7.625 4 HB3 GLN 12 HB3 GLN 12 -6.940 8.485 -7.948 5 HG2 GLN 12 HG2 GLN 12 -5.197 6.737 -9.103 6 HG3 GLN 12 HG3 GLN 12 -6.749 5.948 -9.381 7 HE21 GLN 12 HE21 GLN 12 -8.120 6.765 -10.867 8 HE22 GLN 12 HE22 GLN 12 -7.789 8.154 -11.839 No H/Q in entry = 8 In of MODEL 41 1 H CYS 13 H CYS 13 -7.992 6.319 -5.771 2 HA CYS 13 HA CYS 13 -7.675 7.420 -3.106 3 HB2 CYS 13 HB2 CYS 13 -8.701 9.259 -4.435 4 HB3 CYS 13 HB3 CYS 13 -10.052 8.196 -4.809 No H/Q in entry = 4 In of MODEL 41 1 H LYS 14 H LYS 14 -7.667 4.778 -3.830 2 HA LYS 14 HA LYS 14 -10.054 3.828 -2.463 3 HB2 LYS 14 HB2 LYS 14 -9.227 2.925 -5.219 4 HB3 LYS 14 HB3 LYS 14 -10.266 1.961 -4.179 5 HG2 LYS 14 HG2 LYS 14 -11.582 4.297 -4.089 6 HG3 LYS 14 HG3 LYS 14 -10.850 4.422 -5.690 7 HD2 LYS 14 HD2 LYS 14 -12.671 3.267 -6.343 8 HD3 LYS 14 HD3 LYS 14 -11.765 1.873 -5.749 9 HE2 LYS 14 HE2 LYS 14 -13.824 3.465 -4.224 10 HE3 LYS 14 HE3 LYS 14 -14.026 1.838 -4.874 11 HZ2 LYS 14 HZ1 LYS 14 -13.492 1.997 -2.439 12 HZ1 LYS 14 HZ2 LYS 14 -11.942 2.511 -2.880 13 HZ3 LYS 14 HZ3 LYS 14 -12.486 0.976 -3.339 No H/Q in entry = 13 In of MODEL 41 1 H LEU 15 H LEU 15 -9.379 2.571 -0.865 2 HA LEU 15 HA LEU 15 -6.806 1.755 -0.378 3 HB2 LEU 15 HB2 LEU 15 -9.427 0.558 0.490 4 HB3 LEU 15 HB3 LEU 15 -7.889 -0.051 1.070 5 HG LEU 15 HG LEU 15 -8.992 2.725 1.497 6 HD13 LEU 15 HD11 LEU 15 -10.087 1.208 2.942 7 HD12 LEU 15 HD12 LEU 15 -8.832 1.991 3.903 8 HD11 LEU 15 HD13 LEU 15 -8.586 0.353 3.299 9 HD21 LEU 15 HD21 LEU 15 -6.336 1.516 2.245 10 HD23 LEU 15 HD22 LEU 15 -6.979 2.996 2.956 11 HD22 LEU 15 HD23 LEU 15 -6.629 2.927 1.229 No H/Q in entry = 11 In of MODEL 41 1 H LYS 16 H LYS 16 -5.552 0.628 -1.724 2 HA LYS 16 HA LYS 16 -6.313 -1.093 -3.729 3 HB2 LYS 16 HB2 LYS 16 -3.893 -0.239 -2.600 4 HB3 LYS 16 HB3 LYS 16 -3.832 -1.994 -2.539 5 HG2 LYS 16 HG2 LYS 16 -3.832 -2.213 -4.815 6 HG3 LYS 16 HG3 LYS 16 -4.679 -0.687 -5.072 7 HD2 LYS 16 HD2 LYS 16 -2.046 -0.407 -3.815 8 HD3 LYS 16 HD3 LYS 16 -2.002 -1.083 -5.445 9 HE2 LYS 16 HE2 LYS 16 -3.692 1.315 -4.936 10 HE3 LYS 16 HE3 LYS 16 -1.943 1.521 -5.034 11 HZ2 LYS 16 HZ1 LYS 16 -3.833 0.674 -7.118 12 HZ1 LYS 16 HZ2 LYS 16 -2.230 0.139 -7.197 13 HZ3 LYS 16 HZ3 LYS 16 -2.568 1.796 -7.206 No H/Q in entry = 13 In of MODEL 41 1 HA PRO 17 HA PRO 17 -7.870 -4.835 -2.001 2 HB2 PRO 17 HB2 PRO 17 -6.421 -6.653 -3.562 3 HB3 PRO 17 HB3 PRO 17 -7.984 -5.946 -3.975 4 HG2 PRO 17 HG2 PRO 17 -5.250 -5.147 -4.851 5 HG3 PRO 17 HG3 PRO 17 -6.773 -5.128 -5.758 6 HD2 PRO 17 HD2 PRO 17 -5.703 -2.872 -4.798 7 HD3 PRO 17 HD3 PRO 17 -7.462 -3.126 -4.799 No H/Q in entry = 7 In of MODEL 41 1 H ALA 18 H ALA 18 -7.333 -5.780 -0.148 2 HA ALA 18 HA ALA 18 -4.875 -5.620 1.093 3 HB2 ALA 18 HB1 ALA 18 -5.720 -7.494 2.553 4 HB3 ALA 18 HB2 ALA 18 -7.131 -7.568 1.498 5 HB1 ALA 18 HB3 ALA 18 -6.786 -6.097 2.407 No H/Q in entry = 5 In of MODEL 41 1 H GLY 19 H GLY 19 -2.980 -6.469 0.569 2 HA3 GLY 19 HA2 GLY 19 -1.660 -8.521 0.459 3 HA2 GLY 19 HA3 GLY 19 -2.932 -9.205 -0.542 No H/Q in entry = 3 In of MODEL 41 1 H THR 20 H THR 20 -1.962 -5.919 -1.057 2 HA THR 20 HA THR 20 -0.656 -6.747 -3.563 3 HB THR 20 HB THR 20 -2.038 -4.137 -2.911 4 HG1 THR 20 HG1 THR 20 -2.857 -6.204 -4.665 5 HG23 THR 20 HG21 THR 20 -1.755 -3.468 -5.127 6 HG22 THR 20 HG22 THR 20 -1.218 -5.069 -5.635 7 HG21 THR 20 HG23 THR 20 -0.171 -4.064 -4.632 No H/Q in entry = 7 In of MODEL 41 1 H THR 21 H THR 21 1.453 -6.401 -3.724 2 HA THR 21 HA THR 21 2.998 -5.243 -1.699 3 HB THR 21 HB THR 21 4.528 -5.079 -4.043 4 HG1 THR 21 HG1 THR 21 3.301 -6.198 -5.365 5 HG23 THR 21 HG21 THR 21 5.339 -6.023 -1.970 6 HG22 THR 21 HG22 THR 21 5.552 -7.164 -3.297 7 HG21 THR 21 HG23 THR 21 4.239 -7.390 -2.142 No H/Q in entry = 7 In of MODEL 41 1 H CYS 22 H CYS 22 4.293 -3.324 -1.721 2 HA CYS 22 HA CYS 22 3.171 -1.163 -3.380 3 HB2 CYS 22 HB2 CYS 22 3.623 0.359 -1.439 4 HB3 CYS 22 HB3 CYS 22 2.364 -0.836 -1.143 No H/Q in entry = 4 In of MODEL 41 1 H TRP 23 H TRP 23 5.999 -2.304 -1.579 2 HA TRP 23 HA TRP 23 7.695 -0.838 -3.483 3 HB2 TRP 23 HB2 TRP 23 7.654 0.364 -1.322 4 HB3 TRP 23 HB3 TRP 23 8.213 -1.097 -0.513 5 HD1 TRP 23 HD1 TRP 23 9.569 0.649 -3.711 6 HE1 TRP 23 HE1 TRP 23 12.090 1.050 -3.378 7 HE3 TRP 23 HE3 TRP 23 10.055 -1.143 1.053 8 HZ2 TRP 23 HZ2 TRP 23 14.028 0.658 -1.363 9 HZ3 TRP 23 HZ3 TRP 23 12.276 -1.095 2.110 10 HH2 TRP 23 HH2 TRP 23 14.221 -0.213 0.926 No H/Q in entry = 10 In of MODEL 41 1 H ARG 24 H ARG 24 9.339 -1.978 -4.337 2 HA ARG 24 HA ARG 24 10.658 -4.131 -3.098 3 HB2 ARG 24 HB2 ARG 24 9.805 -6.013 -4.391 4 HB3 ARG 24 HB3 ARG 24 8.515 -5.284 -3.444 5 HG2 ARG 24 HG2 ARG 24 8.115 -3.936 -5.679 6 HG3 ARG 24 HG3 ARG 24 8.913 -5.344 -6.383 7 HD2 ARG 24 HD2 ARG 24 6.517 -5.452 -4.554 8 HD3 ARG 24 HD3 ARG 24 6.446 -5.547 -6.313 9 HE ARG 24 HE ARG 24 7.157 -7.642 -4.504 10 HH11 ARG 24 HH11 ARG 24 7.677 -6.409 -7.727 11 HH12 ARG 24 HH12 ARG 24 8.093 -7.955 -8.387 12 HH21 ARG 24 HH21 ARG 24 7.704 -9.676 -5.370 13 HH22 ARG 24 HH22 ARG 24 8.108 -9.810 -7.049 No H/Q in entry = 13 In of MODEL 41 1 H THR 25 H THR 25 12.611 -3.931 -3.950 2 HA THR 25 HA THR 25 12.855 -3.143 -6.772 3 HB THR 25 HB THR 25 13.946 -1.557 -5.376 4 HG1 THR 25 HG1 THR 25 15.179 -2.319 -7.192 5 HG23 THR 25 HG21 THR 25 14.249 -2.477 -3.286 6 HG22 THR 25 HG22 THR 25 15.897 -2.390 -3.908 7 HG21 THR 25 HG23 THR 25 15.029 -3.925 -3.921 No H/Q in entry = 7 In of MODEL 41 1 H SER 26 H SER 26 13.817 -5.526 -4.394 2 HA SER 26 HA SER 26 14.214 -7.556 -6.279 3 HB2 SER 26 HB2 SER 26 16.806 -7.718 -5.679 4 HB3 SER 26 HB3 SER 26 16.233 -6.793 -7.066 5 HG SER 26 HG SER 26 17.749 -5.735 -5.526 No H/Q in entry = 5 In of MODEL 41 1 H VAL 27 H VAL 27 15.151 -6.280 -3.134 2 HA VAL 27 HA VAL 27 14.933 -8.994 -2.012 3 HB VAL 27 HB VAL 27 16.249 -6.608 -0.714 4 HG13 VAL 27 HG11 VAL 27 17.012 -8.063 0.930 5 HG12 VAL 27 HG12 VAL 27 16.722 -9.492 -0.062 6 HG11 VAL 27 HG13 VAL 27 15.363 -8.616 0.641 7 HG21 VAL 27 HG21 VAL 27 17.380 -7.273 -2.823 8 HG23 VAL 27 HG22 VAL 27 17.596 -8.890 -2.153 9 HG22 VAL 27 HG23 VAL 27 18.376 -7.506 -1.386 No H/Q in entry = 9 In of MODEL 41 1 H SER 28 H SER 28 13.792 -5.696 -1.788 2 HA SER 28 HA SER 28 12.311 -6.069 0.630 3 HB2 SER 28 HB2 SER 28 13.167 -3.856 -0.453 4 HB3 SER 28 HB3 SER 28 11.674 -3.936 -1.387 5 HG SER 28 HG SER 28 10.553 -4.051 0.636 No H/Q in entry = 5 In of MODEL 41 1 H SER 29 H SER 29 10.060 -6.240 0.878 2 HA SER 29 HA SER 29 8.234 -6.444 -1.261 3 HB2 SER 29 HB2 SER 29 9.417 -8.526 -1.760 4 HB3 SER 29 HB3 SER 29 9.173 -9.081 -0.104 5 HG SER 29 HG SER 29 7.612 -9.961 -1.505 No H/Q in entry = 5 In of MODEL 41 1 H HIS 30 H HIS 30 6.718 -5.387 -0.119 2 HA HIS 30 HA HIS 30 5.740 -6.680 2.335 3 HB2 HIS 30 HB2 HIS 30 5.800 -3.687 1.952 4 HB3 HIS 30 HB3 HIS 30 5.430 -4.579 3.423 5 HD1 HIS 30 HD1 HIS 30 7.272 -4.222 5.023 6 HD2 HIS 30 HD2 HIS 30 8.676 -4.678 1.138 7 HE1 HIS 30 HE1 HIS 30 9.779 -4.135 5.199 8 HE2 HIS 30 HE2 HIS 30 10.604 -4.326 2.826 No H/Q in entry = 8 In of MODEL 41 1 H TYR 31 H TYR 31 3.656 -7.184 2.242 2 HA TYR 31 HA TYR 31 2.033 -6.058 0.086 3 HB2 TYR 31 HB2 TYR 31 1.582 -8.440 1.893 4 HB3 TYR 31 HB3 TYR 31 0.452 -7.908 0.652 5 HD1 TYR 31 HD1 TYR 31 3.444 -9.787 1.350 6 HD2 TYR 31 HD2 TYR 31 1.181 -7.966 -1.758 7 HE1 TYR 31 HE1 TYR 31 4.642 -11.148 -0.311 8 HE2 TYR 31 HE2 TYR 31 2.371 -9.323 -3.428 9 HH TYR 31 HH TYR 31 3.612 -11.511 -3.478 No H/Q in entry = 9 In of MODEL 41 1 H CYS 32 H CYS 32 0.235 -4.852 0.414 2 HA CYS 32 HA CYS 32 -0.091 -3.595 2.958 3 HB2 CYS 32 HB2 CYS 32 -0.927 -3.121 0.257 4 HB3 CYS 32 HB3 CYS 32 -2.332 -3.027 1.313 No H/Q in entry = 4 In of MODEL 41 1 H THR 33 H THR 33 -2.417 -3.328 3.832 2 HA THR 33 HA THR 33 -3.604 -6.016 4.044 3 HB THR 33 HB THR 33 -2.727 -5.414 6.163 4 HG1 THR 33 HG1 THR 33 -5.456 -4.670 6.271 5 HG23 THR 33 HG21 THR 33 -2.307 -3.099 6.006 6 HG22 THR 33 HG22 THR 33 -3.459 -3.314 7.325 7 HG21 THR 33 HG23 THR 33 -4.014 -2.735 5.755 No H/Q in entry = 7 In of MODEL 41 1 H GLY 34 H GLY 34 -4.175 -3.565 2.230 2 HA3 GLY 34 HA2 GLY 34 -6.017 -2.548 1.314 3 HA2 GLY 34 HA3 GLY 34 -6.883 -3.985 1.835 No H/Q in entry = 3 In of MODEL 41 1 H ARG 35 H ARG 35 -5.336 -1.969 4.197 2 HA ARG 35 HA ARG 35 -7.992 -1.053 5.078 3 HB2 ARG 35 HB2 ARG 35 -5.488 -1.696 6.626 4 HB3 ARG 35 HB3 ARG 35 -6.816 -0.786 7.330 5 HG2 ARG 35 HG2 ARG 35 -7.128 -3.529 6.137 6 HG3 ARG 35 HG3 ARG 35 -6.808 -3.230 7.846 7 HD2 ARG 35 HD2 ARG 35 -9.113 -1.902 6.469 8 HD3 ARG 35 HD3 ARG 35 -9.251 -3.560 7.049 9 HE ARG 35 HE ARG 35 -9.167 -2.791 9.237 10 HH11 ARG 35 HH11 ARG 35 -8.677 -0.153 6.998 11 HH12 ARG 35 HH12 ARG 35 -8.926 1.070 8.197 12 HH21 ARG 35 HH21 ARG 35 -9.491 -1.180 10.809 13 HH22 ARG 35 HH22 ARG 35 -9.385 0.489 10.358 No H/Q in entry = 13 In of MODEL 41 1 H SER 36 H SER 36 -4.696 -0.092 4.401 2 HA SER 36 HA SER 36 -5.561 2.696 4.326 3 HB2 SER 36 HB2 SER 36 -3.437 1.582 6.115 4 HB3 SER 36 HB3 SER 36 -3.217 3.194 5.434 5 HG SER 36 HG SER 36 -4.889 3.926 6.569 No H/Q in entry = 5 In of MODEL 41 1 H CYS 37 H CYS 37 -3.674 4.085 3.436 2 HA CYS 37 HA CYS 37 -2.577 2.639 1.130 3 HB2 CYS 37 HB2 CYS 37 -4.091 4.604 0.733 4 HB3 CYS 37 HB3 CYS 37 -2.863 5.627 1.470 No H/Q in entry = 4 In of MODEL 41 1 H GLU 38 H GLU 38 -1.470 3.011 3.988 2 HA GLU 38 HA GLU 38 1.194 3.946 3.145 3 HB2 GLU 38 HB2 GLU 38 -0.043 5.437 4.798 4 HB3 GLU 38 HB3 GLU 38 0.131 4.130 5.962 5 HG2 GLU 38 HG2 GLU 38 2.402 4.410 6.146 6 HG3 GLU 38 HG3 GLU 38 2.547 5.154 4.554 No H/Q in entry = 6 In of MODEL 41 1 H CYS 39 H CYS 39 2.297 2.108 2.812 2 HA CYS 39 HA CYS 39 1.869 -0.341 4.092 3 HB2 CYS 39 HB2 CYS 39 4.008 0.826 2.399 4 HB3 CYS 39 HB3 CYS 39 4.447 -0.585 3.356 No H/Q in entry = 4 In of MODEL 41 1 HA PRO 40 HA PRO 40 3.778 0.169 8.041 2 HB2 PRO 40 HB2 PRO 40 4.471 -2.389 8.598 3 HB3 PRO 40 HB3 PRO 40 2.794 -1.831 8.614 4 HG2 PRO 40 HG2 PRO 40 4.276 -3.314 6.477 5 HG3 PRO 40 HG3 PRO 40 2.630 -3.575 7.084 6 HD2 PRO 40 HD2 PRO 40 3.150 -2.238 4.782 7 HD3 PRO 40 HD3 PRO 40 1.756 -1.864 5.815 No H/Q in entry = 7 In of MODEL 41 1 H SER 41 H SER 41 5.831 -0.574 9.260 2 HA SER 41 HA SER 41 8.095 -0.032 7.507 3 HB2 SER 41 HB2 SER 41 7.796 -0.053 10.514 4 HB3 SER 41 HB3 SER 41 9.339 0.203 9.699 5 HG SER 41 HG SER 41 7.629 2.034 10.285 No H/Q in entry = 5 In of MODEL 41 1 H TYR 42 H TYR 42 6.798 -2.568 9.529 2 HA TYR 42 HA TYR 42 9.170 -4.193 9.421 3 HB2 TYR 42 HB2 TYR 42 7.640 -5.947 10.407 4 HB3 TYR 42 HB3 TYR 42 7.792 -4.467 11.348 5 HD1 TYR 42 HD1 TYR 42 5.908 -3.050 11.734 6 HD2 TYR 42 HD2 TYR 42 5.570 -6.388 9.117 7 HE1 TYR 42 HE1 TYR 42 3.462 -2.795 11.733 8 HE2 TYR 42 HE2 TYR 42 3.124 -6.141 9.109 9 HH TYR 42 HH TYR 42 1.499 -3.890 9.602 No H/Q in entry = 9 In of MODEL 41 1 HA PRO 43 HA PRO 43 8.758 -6.349 5.612 2 HB2 PRO 43 HB2 PRO 43 8.849 -8.873 7.197 3 HB3 PRO 43 HB3 PRO 43 9.836 -8.373 5.819 4 HG2 PRO 43 HG2 PRO 43 10.832 -8.323 8.285 5 HG3 PRO 43 HG3 PRO 43 11.218 -7.042 7.122 6 HD2 PRO 43 HD2 PRO 43 9.350 -6.993 9.448 7 HD3 PRO 43 HD3 PRO 43 10.388 -5.704 8.806 No H/Q in entry = 7 In of MODEL 41 1 H GLY 44 H GLY 44 7.269 -7.510 4.351 2 HA3 GLY 44 HA2 GLY 44 4.606 -7.634 5.494 3 HA2 GLY 44 HA3 GLY 44 5.028 -7.843 3.801 No H/Q in entry = 3 In of MODEL 42 1 H1 ALA 1 H1 ALA 1 -10.257 5.413 5.084 2 H2 ALA 1 H3 ALA 1 -11.045 4.058 5.778 3 H3 ALA 1 H2 ALA 1 -11.566 4.668 4.261 4 HA ALA 1 HA ALA 1 -13.114 5.451 5.704 5 HB2 ALA 1 HB1 ALA 1 -12.723 6.195 7.893 6 HB1 ALA 1 HB2 ALA 1 -10.996 6.406 7.606 7 HB3 ALA 1 HB3 ALA 1 -11.682 4.784 7.704 No H/Q in entry = 7 In of MODEL 42 1 H MET 2 H MET 2 -13.269 6.803 3.855 2 HA MET 2 HA MET 2 -13.345 8.802 2.773 3 HB2 MET 2 HB2 MET 2 -12.837 9.665 5.602 4 HB3 MET 2 HB3 MET 2 -12.882 10.853 4.307 5 HG2 MET 2 HG2 MET 2 -15.135 10.336 3.792 6 HG3 MET 2 HG3 MET 2 -15.111 8.909 4.826 7 HE1 MET 2 HE1 MET 2 -14.923 8.771 7.047 8 HE3 MET 2 HE2 MET 2 -16.092 9.694 7.991 9 HE2 MET 2 HE3 MET 2 -14.373 10.073 8.102 No H/Q in entry = 9 In of MODEL 42 1 H ASP 3 H ASP 3 -11.944 10.962 2.497 2 HA ASP 3 HA ASP 3 -10.006 11.843 1.698 3 HB2 ASP 3 HB2 ASP 3 -9.094 10.211 4.023 4 HB3 ASP 3 HB3 ASP 3 -7.871 10.849 2.928 No H/Q in entry = 4 In of MODEL 42 1 H CYS 4 H CYS 4 -8.082 11.376 0.403 2 HA CYS 4 HA CYS 4 -8.372 8.802 -0.974 3 HB2 CYS 4 HB2 CYS 4 -7.361 11.499 -1.809 4 HB3 CYS 4 HB3 CYS 4 -6.855 10.062 -2.691 No H/Q in entry = 4 In of MODEL 42 1 H THR 5 H THR 5 -6.109 10.781 0.792 2 HA THR 5 HA THR 5 -3.913 10.504 1.374 3 HB THR 5 HB THR 5 -4.913 9.024 2.962 4 HG1 THR 5 HG1 THR 5 -3.201 7.713 3.344 5 HG21 THR 5 HG21 THR 5 -4.890 6.926 0.809 6 HG23 THR 5 HG22 THR 5 -6.299 7.629 1.602 7 HG22 THR 5 HG23 THR 5 -5.189 6.610 2.518 No H/Q in entry = 7 In of MODEL 42 1 H THR 6 H THR 6 -3.362 10.909 -0.952 2 HA THR 6 HA THR 6 -2.786 8.939 -2.810 3 HB THR 6 HB THR 6 -1.141 10.571 -3.752 4 HG1 THR 6 HG1 THR 6 -1.872 12.149 -1.515 5 HG21 THR 6 HG21 THR 6 -3.732 10.753 -3.972 6 HG23 THR 6 HG22 THR 6 -2.690 12.066 -4.521 7 HG22 THR 6 HG23 THR 6 -3.512 12.184 -2.965 No H/Q in entry = 7 In of MODEL 42 1 H GLY 7 H GLY 7 -1.565 7.192 -2.565 2 HA3 GLY 7 HA2 GLY 7 1.192 7.447 -1.761 3 HA2 GLY 7 HA3 GLY 7 0.206 6.568 -0.602 No H/Q in entry = 3 In of MODEL 42 1 HA PRO 8 HA PRO 8 2.027 3.800 -4.070 2 HB2 PRO 8 HB2 PRO 8 2.870 2.335 -1.620 3 HB3 PRO 8 HB3 PRO 8 3.748 2.605 -3.130 4 HG2 PRO 8 HG2 PRO 8 4.383 3.963 -0.930 5 HG3 PRO 8 HG3 PRO 8 4.402 4.746 -2.521 6 HD2 PRO 8 HD2 PRO 8 2.384 4.954 -0.327 7 HD3 PRO 8 HD3 PRO 8 2.970 6.203 -1.445 No H/Q in entry = 7 In of MODEL 42 1 H CYS 9 H CYS 9 0.087 3.457 -1.196 2 HA CYS 9 HA CYS 9 -0.986 0.896 -2.108 3 HB2 CYS 9 HB2 CYS 9 -0.708 2.222 0.457 4 HB3 CYS 9 HB3 CYS 9 -2.356 1.657 0.206 No H/Q in entry = 4 In of MODEL 42 1 H CYS 10 H CYS 10 -1.514 3.527 -3.444 2 HA CYS 10 HA CYS 10 -4.437 3.295 -3.454 3 HB2 CYS 10 HB2 CYS 10 -2.915 5.909 -3.365 4 HB3 CYS 10 HB3 CYS 10 -4.653 5.753 -3.604 No H/Q in entry = 4 In of MODEL 42 1 H ARG 11 H ARG 11 -5.419 3.686 -5.439 2 HA ARG 11 HA ARG 11 -3.671 3.393 -7.718 3 HB2 ARG 11 HB2 ARG 11 -6.616 3.209 -7.259 4 HB3 ARG 11 HB3 ARG 11 -6.031 3.463 -8.898 5 HG2 ARG 11 HG2 ARG 11 -4.468 1.431 -8.289 6 HG3 ARG 11 HG3 ARG 11 -5.751 1.098 -7.125 7 HD2 ARG 11 HD2 ARG 11 -7.212 1.599 -9.341 8 HD3 ARG 11 HD3 ARG 11 -5.758 0.914 -10.066 9 HE ARG 11 HE ARG 11 -6.350 -0.841 -8.096 10 HH11 ARG 11 HH11 ARG 11 -8.213 0.528 -10.710 11 HH12 ARG 11 HH12 ARG 11 -9.232 -0.862 -10.878 12 HH21 ARG 11 HH21 ARG 11 -7.688 -2.670 -8.315 13 HH22 ARG 11 HH22 ARG 11 -8.935 -2.678 -9.518 No H/Q in entry = 13 In of MODEL 42 1 H GLN 12 H GLN 12 -6.605 5.351 -7.744 2 HA GLN 12 HA GLN 12 -4.992 7.595 -8.766 3 HB2 GLN 12 HB2 GLN 12 -7.893 6.990 -9.359 4 HB3 GLN 12 HB3 GLN 12 -6.928 8.278 -10.066 5 HG2 GLN 12 HG2 GLN 12 -5.436 6.088 -10.672 6 HG3 GLN 12 HG3 GLN 12 -7.074 5.439 -10.749 7 HE21 GLN 12 HE21 GLN 12 -4.705 6.827 -12.517 8 HE22 GLN 12 HE22 GLN 12 -5.646 7.516 -13.791 No H/Q in entry = 8 In of MODEL 42 1 H CYS 13 H CYS 13 -7.356 6.572 -6.451 2 HA CYS 13 HA CYS 13 -6.976 8.731 -4.738 3 HB2 CYS 13 HB2 CYS 13 -8.448 9.608 -6.859 4 HB3 CYS 13 HB3 CYS 13 -9.721 9.108 -5.751 No H/Q in entry = 4 In of MODEL 42 1 H LYS 14 H LYS 14 -7.244 5.918 -4.591 2 HA LYS 14 HA LYS 14 -9.178 5.749 -2.460 3 HB2 LYS 14 HB2 LYS 14 -9.570 4.335 -5.071 4 HB3 LYS 14 HB3 LYS 14 -10.097 3.565 -3.581 5 HG2 LYS 14 HG2 LYS 14 -11.285 5.857 -3.167 6 HG3 LYS 14 HG3 LYS 14 -11.132 6.015 -4.918 7 HD2 LYS 14 HD2 LYS 14 -13.135 4.944 -4.860 8 HD3 LYS 14 HD3 LYS 14 -12.087 3.525 -4.811 9 HE2 LYS 14 HE2 LYS 14 -12.566 3.076 -2.637 10 HE3 LYS 14 HE3 LYS 14 -12.763 4.777 -2.217 11 HZ2 LYS 14 HZ1 LYS 14 -14.826 3.314 -2.222 12 HZ1 LYS 14 HZ2 LYS 14 -14.736 3.374 -3.910 13 HZ3 LYS 14 HZ3 LYS 14 -14.932 4.801 -3.023 No H/Q in entry = 13 In of MODEL 42 1 H LEU 15 H LEU 15 -8.711 4.141 -1.000 2 HA LEU 15 HA LEU 15 -6.092 3.180 -0.881 3 HB2 LEU 15 HB2 LEU 15 -7.970 3.422 0.944 4 HB3 LEU 15 HB3 LEU 15 -8.301 1.750 0.534 5 HG LEU 15 HG LEU 15 -6.851 1.853 2.467 6 HD12 LEU 15 HD11 LEU 15 -5.267 0.981 0.057 7 HD11 LEU 15 HD12 LEU 15 -6.545 0.034 0.819 8 HD13 LEU 15 HD13 LEU 15 -5.076 0.415 1.716 9 HD23 LEU 15 HD21 LEU 15 -4.394 2.731 1.580 10 HD22 LEU 15 HD22 LEU 15 -5.498 3.620 2.628 11 HD21 LEU 15 HD23 LEU 15 -5.518 3.901 0.888 No H/Q in entry = 11 In of MODEL 42 1 H LYS 16 H LYS 16 -5.160 1.711 -2.128 2 HA LYS 16 HA LYS 16 -6.449 0.001 -3.894 3 HB2 LYS 16 HB2 LYS 16 -3.698 0.065 -2.715 4 HB3 LYS 16 HB3 LYS 16 -4.183 -1.311 -3.697 5 HG2 LYS 16 HG2 LYS 16 -4.893 0.503 -5.417 6 HG3 LYS 16 HG3 LYS 16 -3.807 1.540 -4.490 7 HD2 LYS 16 HD2 LYS 16 -2.121 -0.417 -4.767 8 HD3 LYS 16 HD3 LYS 16 -3.180 -0.910 -6.090 9 HE2 LYS 16 HE2 LYS 16 -2.760 1.031 -7.311 10 HE3 LYS 16 HE3 LYS 16 -2.165 1.902 -5.898 11 HZ2 LYS 16 HZ1 LYS 16 -0.402 1.212 -7.464 12 HZ1 LYS 16 HZ2 LYS 16 -0.770 -0.406 -7.138 13 HZ3 LYS 16 HZ3 LYS 16 -0.184 0.592 -5.905 No H/Q in entry = 13 In of MODEL 42 1 HA PRO 17 HA PRO 17 -7.836 -3.481 -1.580 2 HB2 PRO 17 HB2 PRO 17 -7.191 -5.579 -3.186 3 HB3 PRO 17 HB3 PRO 17 -8.509 -4.459 -3.545 4 HG2 PRO 17 HG2 PRO 17 -5.719 -4.511 -4.629 5 HG3 PRO 17 HG3 PRO 17 -7.248 -4.238 -5.486 6 HD2 PRO 17 HD2 PRO 17 -5.606 -2.212 -4.777 7 HD3 PRO 17 HD3 PRO 17 -7.372 -2.032 -4.822 No H/Q in entry = 7 In of MODEL 42 1 H ALA 18 H ALA 18 -7.167 -4.960 -0.080 2 HA ALA 18 HA ALA 18 -4.559 -4.881 0.878 3 HB2 ALA 18 HB1 ALA 18 -6.934 -6.571 1.403 4 HB1 ALA 18 HB2 ALA 18 -5.967 -5.595 2.509 5 HB3 ALA 18 HB3 ALA 18 -5.376 -7.168 1.974 No H/Q in entry = 5 In of MODEL 42 1 H GLY 19 H GLY 19 -2.815 -6.305 0.794 2 HA3 GLY 19 HA2 GLY 19 -1.708 -8.282 0.077 3 HA2 GLY 19 HA3 GLY 19 -2.973 -8.525 -1.117 No H/Q in entry = 3 In of MODEL 42 1 H THR 20 H THR 20 -2.723 -5.579 -1.824 2 HA THR 20 HA THR 20 -0.943 -5.915 -4.001 3 HB THR 20 HB THR 20 -2.154 -3.374 -2.894 4 HG1 THR 20 HG1 THR 20 -3.755 -3.743 -4.437 5 HG21 THR 20 HG21 THR 20 -0.281 -2.999 -4.481 6 HG23 THR 20 HG22 THR 20 -1.841 -2.396 -5.040 7 HG22 THR 20 HG23 THR 20 -1.193 -3.901 -5.691 No H/Q in entry = 7 In of MODEL 42 1 H THR 21 H THR 21 1.183 -6.118 -3.676 2 HA THR 21 HA THR 21 2.584 -4.944 -1.508 3 HB THR 21 HB THR 21 4.421 -5.551 -3.584 4 HG1 THR 21 HG1 THR 21 2.853 -6.655 -4.700 5 HG22 THR 21 HG21 THR 21 4.398 -7.796 -2.075 6 HG21 THR 21 HG22 THR 21 3.682 -6.627 -0.966 7 HG23 THR 21 HG23 THR 21 5.270 -6.319 -1.668 No H/Q in entry = 7 In of MODEL 42 1 H CYS 22 H CYS 22 3.787 -3.112 -1.365 2 HA CYS 22 HA CYS 22 3.731 -1.310 -3.697 3 HB2 CYS 22 HB2 CYS 22 3.644 0.568 -2.134 4 HB3 CYS 22 HB3 CYS 22 2.293 -0.527 -1.860 No H/Q in entry = 4 In of MODEL 42 1 H TRP 23 H TRP 23 5.581 -2.374 -0.882 2 HA TRP 23 HA TRP 23 7.946 -0.960 -1.841 3 HB2 TRP 23 HB2 TRP 23 7.051 -1.319 0.672 4 HB3 TRP 23 HB3 TRP 23 8.112 -2.718 0.543 5 HD1 TRP 23 HD1 TRP 23 8.265 1.133 0.235 6 HE1 TRP 23 HE1 TRP 23 10.656 1.886 0.819 7 HE3 TRP 23 HE3 TRP 23 10.451 -3.456 0.782 8 HZ2 TRP 23 HZ2 TRP 23 13.140 0.692 1.430 9 HZ3 TRP 23 HZ3 TRP 23 12.838 -3.563 1.367 10 HH2 TRP 23 HH2 TRP 23 14.154 -1.531 1.684 No H/Q in entry = 10 In of MODEL 42 1 H ARG 24 H ARG 24 8.325 -2.202 -3.730 2 HA ARG 24 HA ARG 24 9.344 -4.917 -3.199 3 HB2 ARG 24 HB2 ARG 24 7.960 -3.770 -5.614 4 HB3 ARG 24 HB3 ARG 24 8.932 -5.231 -5.717 5 HG2 ARG 24 HG2 ARG 24 7.500 -6.350 -4.134 6 HG3 ARG 24 HG3 ARG 24 6.571 -4.871 -3.885 7 HD2 ARG 24 HD2 ARG 24 5.457 -5.078 -5.851 8 HD3 ARG 24 HD3 ARG 24 6.825 -5.827 -6.671 9 HE ARG 24 HE ARG 24 4.655 -7.166 -5.450 10 HH11 ARG 24 HH11 ARG 24 8.107 -7.406 -5.905 11 HH12 ARG 24 HH12 ARG 24 8.129 -9.133 -5.781 12 HH21 ARG 24 HH21 ARG 24 4.682 -9.437 -5.286 13 HH22 ARG 24 HH22 ARG 24 6.184 -10.287 -5.430 No H/Q in entry = 13 In of MODEL 42 1 H THR 25 H THR 25 11.485 -4.965 -3.199 2 HA THR 25 HA THR 25 12.930 -3.485 -5.280 3 HB THR 25 HB THR 25 14.559 -2.652 -3.750 4 HG1 THR 25 HG1 THR 25 13.207 -4.134 -1.747 5 HG22 THR 25 HG21 THR 25 13.118 -1.481 -1.970 6 HG21 THR 25 HG22 THR 25 11.756 -2.206 -2.824 7 HG23 THR 25 HG23 THR 25 12.845 -1.107 -3.671 No H/Q in entry = 7 In of MODEL 42 1 H SER 26 H SER 26 12.189 -6.280 -5.034 2 HA SER 26 HA SER 26 13.088 -8.343 -5.365 3 HB2 SER 26 HB2 SER 26 15.720 -6.912 -5.774 4 HB3 SER 26 HB3 SER 26 15.250 -8.490 -6.404 5 HG SER 26 HG SER 26 14.052 -6.006 -7.083 No H/Q in entry = 5 In of MODEL 42 1 H VAL 27 H VAL 27 13.021 -7.207 -2.689 2 HA VAL 27 HA VAL 27 14.980 -8.993 -1.453 3 HB VAL 27 HB VAL 27 14.509 -6.202 -0.411 4 HG12 VAL 27 HG11 VAL 27 16.721 -6.885 0.795 5 HG11 VAL 27 HG12 VAL 27 16.173 -8.525 0.450 6 HG13 VAL 27 HG13 VAL 27 15.167 -7.444 1.413 7 HG21 VAL 27 HG21 VAL 27 16.430 -7.232 -2.399 8 HG23 VAL 27 HG22 VAL 27 17.099 -6.191 -1.143 9 HG22 VAL 27 HG23 VAL 27 15.793 -5.603 -2.172 No H/Q in entry = 9 In of MODEL 42 1 H SER 28 H SER 28 12.195 -6.873 -0.926 2 HA SER 28 HA SER 28 10.989 -8.956 0.737 3 HB2 SER 28 HB2 SER 28 11.732 -6.216 1.614 4 HB3 SER 28 HB3 SER 28 10.161 -6.819 2.140 5 HG SER 28 HG SER 28 12.244 -7.282 3.409 No H/Q in entry = 5 In of MODEL 42 1 H SER 29 H SER 29 8.660 -7.930 1.424 2 HA SER 29 HA SER 29 7.459 -6.548 -0.838 3 HB2 SER 29 HB2 SER 29 7.041 -9.421 -0.213 4 HB3 SER 29 HB3 SER 29 5.602 -8.483 -0.615 5 HG SER 29 HG SER 29 7.922 -8.891 -2.184 No H/Q in entry = 5 In of MODEL 42 1 H HIS 30 H HIS 30 6.165 -5.036 -0.051 2 HA HIS 30 HA HIS 30 5.022 -5.413 2.631 3 HB2 HIS 30 HB2 HIS 30 5.534 -2.887 1.049 4 HB3 HIS 30 HB3 HIS 30 4.751 -2.934 2.625 5 HD1 HIS 30 HD1 HIS 30 6.594 -1.588 3.786 6 HD2 HIS 30 HD2 HIS 30 7.962 -5.069 1.975 7 HE1 HIS 30 HE1 HIS 30 8.938 -1.911 4.635 8 HE2 HIS 30 HE2 HIS 30 9.776 -3.975 3.459 No H/Q in entry = 8 In of MODEL 42 1 H TYR 31 H TYR 31 3.274 -6.701 1.839 2 HA TYR 31 HA TYR 31 1.478 -5.912 -0.158 3 HB2 TYR 31 HB2 TYR 31 1.048 -7.647 2.280 4 HB3 TYR 31 HB3 TYR 31 -0.116 -7.482 0.970 5 HD1 TYR 31 HD1 TYR 31 1.726 -9.878 2.146 6 HD2 TYR 31 HD2 TYR 31 1.689 -7.501 -1.382 7 HE1 TYR 31 HE1 TYR 31 2.855 -11.688 0.923 8 HE2 TYR 31 HE2 TYR 31 2.817 -9.305 -2.616 9 HH TYR 31 HH TYR 31 4.307 -11.265 -2.059 No H/Q in entry = 9 In of MODEL 42 1 H CYS 32 H CYS 32 -0.597 -4.970 -0.041 2 HA CYS 32 HA CYS 32 -0.779 -2.828 1.875 3 HB2 CYS 32 HB2 CYS 32 -1.468 -2.908 -0.681 4 HB3 CYS 32 HB3 CYS 32 -3.004 -3.454 -0.016 No H/Q in entry = 4 In of MODEL 42 1 H THR 33 H THR 33 -2.388 -2.505 3.406 2 HA THR 33 HA THR 33 -3.705 -4.961 4.305 3 HB THR 33 HB THR 33 -3.842 -3.981 6.459 4 HG1 THR 33 HG1 THR 33 -3.810 -1.876 6.824 5 HG22 THR 33 HG21 THR 33 -1.378 -2.631 6.232 6 HG21 THR 33 HG22 THR 33 -1.336 -4.006 5.128 7 HG23 THR 33 HG23 THR 33 -1.688 -4.258 6.838 No H/Q in entry = 7 In of MODEL 42 1 H GLY 34 H GLY 34 -4.566 -2.844 2.161 2 HA3 GLY 34 HA2 GLY 34 -6.522 -1.861 1.455 3 HA2 GLY 34 HA3 GLY 34 -7.284 -3.228 2.252 No H/Q in entry = 3 In of MODEL 42 1 H ARG 35 H ARG 35 -5.418 -0.907 4.061 2 HA ARG 35 HA ARG 35 -7.920 0.190 5.158 3 HB2 ARG 35 HB2 ARG 35 -6.182 -1.382 6.538 4 HB3 ARG 35 HB3 ARG 35 -5.552 0.217 6.911 5 HG2 ARG 35 HG2 ARG 35 -7.381 0.811 8.121 6 HG3 ARG 35 HG3 ARG 35 -8.474 -0.202 7.177 7 HD2 ARG 35 HD2 ARG 35 -7.041 -2.137 8.271 8 HD3 ARG 35 HD3 ARG 35 -6.748 -0.904 9.496 9 HE ARG 35 HE ARG 35 -9.436 -0.849 9.189 10 HH11 ARG 35 HH11 ARG 35 -7.153 -3.412 9.822 11 HH12 ARG 35 HH12 ARG 35 -8.282 -4.364 10.725 12 HH21 ARG 35 HH21 ARG 35 -10.923 -2.101 10.377 13 HH22 ARG 35 HH22 ARG 35 -10.422 -3.621 11.040 No H/Q in entry = 13 In of MODEL 42 1 H SER 36 H SER 36 -4.461 0.944 5.423 2 HA SER 36 HA SER 36 -5.104 3.722 4.678 3 HB2 SER 36 HB2 SER 36 -3.251 2.600 6.748 4 HB3 SER 36 HB3 SER 36 -2.873 4.153 6.003 5 HG SER 36 HG SER 36 -4.613 3.634 7.946 No H/Q in entry = 5 In of MODEL 42 1 H CYS 37 H CYS 37 -3.615 4.856 3.382 2 HA CYS 37 HA CYS 37 -2.321 3.250 1.411 3 HB2 CYS 37 HB2 CYS 37 -3.392 5.730 1.372 4 HB3 CYS 37 HB3 CYS 37 -1.688 6.139 1.533 No H/Q in entry = 4 In of MODEL 42 1 H GLU 38 H GLU 38 -1.319 4.694 4.366 2 HA GLU 38 HA GLU 38 1.429 5.040 3.816 3 HB2 GLU 38 HB2 GLU 38 -0.149 4.675 6.350 4 HB3 GLU 38 HB3 GLU 38 1.605 4.782 6.382 5 HG2 GLU 38 HG2 GLU 38 1.479 6.975 5.291 6 HG3 GLU 38 HG3 GLU 38 -0.281 6.868 5.309 No H/Q in entry = 6 In of MODEL 42 1 H CYS 39 H CYS 39 2.527 3.374 2.945 2 HA CYS 39 HA CYS 39 2.101 0.656 3.464 3 HB2 CYS 39 HB2 CYS 39 4.486 2.157 2.391 4 HB3 CYS 39 HB3 CYS 39 4.467 0.403 2.533 No H/Q in entry = 4 In of MODEL 42 1 HA PRO 40 HA PRO 40 4.017 -0.018 7.381 2 HB2 PRO 40 HB2 PRO 40 4.841 -2.590 7.116 3 HB3 PRO 40 HB3 PRO 40 3.142 -2.143 7.312 4 HG2 PRO 40 HG2 PRO 40 4.647 -2.819 4.813 5 HG3 PRO 40 HG3 PRO 40 3.024 -3.330 5.315 6 HD2 PRO 40 HD2 PRO 40 3.436 -1.327 3.540 7 HD3 PRO 40 HD3 PRO 40 2.057 -1.343 4.658 No H/Q in entry = 7 In of MODEL 42 1 H SER 41 H SER 41 6.110 -0.999 8.333 2 HA SER 41 HA SER 41 8.382 -0.332 6.579 3 HB2 SER 41 HB2 SER 41 7.730 1.310 8.519 4 HB3 SER 41 HB3 SER 41 8.522 0.112 9.541 5 HG SER 41 HG SER 41 10.313 1.014 8.948 No H/Q in entry = 5 In of MODEL 42 1 H TYR 42 H TYR 42 7.274 -2.932 6.993 2 HA TYR 42 HA TYR 42 9.662 -4.319 7.760 3 HB2 TYR 42 HB2 TYR 42 8.468 -5.748 9.479 4 HB3 TYR 42 HB3 TYR 42 8.839 -4.102 9.982 5 HD1 TYR 42 HD1 TYR 42 6.084 -6.155 8.533 6 HD2 TYR 42 HD2 TYR 42 7.156 -2.766 10.871 7 HE1 TYR 42 HE1 TYR 42 3.717 -5.802 9.097 8 HE2 TYR 42 HE2 TYR 42 4.792 -2.404 11.442 9 HH TYR 42 HH TYR 42 2.267 -3.840 9.815 No H/Q in entry = 9 In of MODEL 42 1 HA PRO 43 HA PRO 43 8.070 -7.240 4.871 2 HB2 PRO 43 HB2 PRO 43 9.146 -9.569 5.756 3 HB3 PRO 43 HB3 PRO 43 10.104 -8.308 4.971 4 HG2 PRO 43 HG2 PRO 43 9.788 -8.908 7.887 5 HG3 PRO 43 HG3 PRO 43 11.259 -8.507 6.980 6 HD2 PRO 43 HD2 PRO 43 9.931 -6.686 8.482 7 HD3 PRO 43 HD3 PRO 43 10.805 -6.246 7.001 No H/Q in entry = 7 In of MODEL 42 1 H GLY 44 H GLY 44 6.083 -8.050 4.681 2 HA3 GLY 44 HA2 GLY 44 4.504 -8.726 6.960 3 HA2 GLY 44 HA3 GLY 44 4.025 -8.894 5.278 No H/Q in entry = 3 In of MODEL 43 1 H1 ALA 1 H2 ALA 1 -7.098 14.580 -2.194 2 H2 ALA 1 H1 ALA 1 -5.515 14.884 -2.784 3 H3 ALA 1 H3 ALA 1 -5.742 13.852 -1.434 4 HA ALA 1 HA ALA 1 -4.995 15.843 -0.585 5 HB2 ALA 1 HB1 ALA 1 -5.243 17.310 -2.416 6 HB3 ALA 1 HB2 ALA 1 -6.245 17.976 -1.127 7 HB1 ALA 1 HB3 ALA 1 -6.992 17.089 -2.455 No H/Q in entry = 7 In of MODEL 43 1 H MET 2 H MET 2 -5.761 14.763 1.243 2 HA MET 2 HA MET 2 -7.051 14.457 3.091 3 HB2 MET 2 HB2 MET 2 -7.162 17.099 2.597 4 HB3 MET 2 HB3 MET 2 -8.869 16.708 2.434 5 HG2 MET 2 HG2 MET 2 -7.519 15.607 4.807 6 HG3 MET 2 HG3 MET 2 -7.690 17.360 4.755 7 HE2 MET 2 HE1 MET 2 -10.880 18.247 5.692 8 HE1 MET 2 HE2 MET 2 -9.124 18.382 5.785 9 HE3 MET 2 HE3 MET 2 -10.000 17.432 6.984 No H/Q in entry = 9 In of MODEL 43 1 H ASP 3 H ASP 3 -7.796 13.170 0.604 2 HA ASP 3 HA ASP 3 -10.263 12.059 1.378 3 HB2 ASP 3 HB2 ASP 3 -11.622 12.820 -0.592 4 HB3 ASP 3 HB3 ASP 3 -11.295 14.080 0.594 No H/Q in entry = 4 In of MODEL 43 1 H CYS 4 H CYS 4 -11.166 10.613 -0.422 2 HA CYS 4 HA CYS 4 -10.877 8.927 -1.922 3 HB2 CYS 4 HB2 CYS 4 -9.009 10.999 -2.869 4 HB3 CYS 4 HB3 CYS 4 -8.649 9.367 -3.417 No H/Q in entry = 4 In of MODEL 43 1 H THR 5 H THR 5 -9.063 9.362 0.658 2 HA THR 5 HA THR 5 -7.500 8.174 1.809 3 HB THR 5 HB THR 5 -7.937 5.770 0.111 4 HG1 THR 5 HG1 THR 5 -10.012 5.727 0.376 5 HG21 THR 5 HG21 THR 5 -7.719 6.356 3.024 6 HG23 THR 5 HG22 THR 5 -6.831 5.194 2.039 7 HG22 THR 5 HG23 THR 5 -8.511 4.880 2.473 No H/Q in entry = 7 In of MODEL 43 1 H THR 6 H THR 6 -6.062 9.674 0.411 2 HA THR 6 HA THR 6 -4.526 8.489 -1.673 3 HB THR 6 HB THR 6 -2.960 10.525 -0.928 4 HG1 THR 6 HG1 THR 6 -3.968 11.991 0.254 5 HG22 THR 6 HG21 THR 6 -5.226 11.804 -2.056 6 HG21 THR 6 HG22 THR 6 -5.052 10.212 -2.795 7 HG23 THR 6 HG23 THR 6 -3.707 11.352 -2.830 No H/Q in entry = 7 In of MODEL 43 1 H GLY 7 H GLY 7 -2.133 8.253 -1.556 2 HA3 GLY 7 HA2 GLY 7 -0.417 8.058 0.441 3 HA2 GLY 7 HA3 GLY 7 -1.462 6.699 0.827 No H/Q in entry = 3 In of MODEL 43 1 HA PRO 8 HA PRO 8 1.883 5.397 -2.217 2 HB2 PRO 8 HB2 PRO 8 3.192 3.643 -0.637 3 HB3 PRO 8 HB3 PRO 8 3.575 5.369 -0.652 4 HG2 PRO 8 HG2 PRO 8 1.912 3.814 1.292 5 HG3 PRO 8 HG3 PRO 8 3.124 5.070 1.610 6 HD2 PRO 8 HD2 PRO 8 0.446 5.554 1.618 7 HD3 PRO 8 HD3 PRO 8 1.650 6.778 1.169 No H/Q in entry = 7 In of MODEL 43 1 H CYS 9 H CYS 9 -0.203 3.688 0.024 2 HA CYS 9 HA CYS 9 -0.335 1.425 -1.857 3 HB2 CYS 9 HB2 CYS 9 0.340 1.174 0.682 4 HB3 CYS 9 HB3 CYS 9 -1.401 1.238 0.930 No H/Q in entry = 4 In of MODEL 43 1 H CYS 10 H CYS 10 -1.780 3.036 -3.029 2 HA CYS 10 HA CYS 10 -4.546 2.550 -2.177 3 HB2 CYS 10 HB2 CYS 10 -3.737 5.174 -3.409 4 HB3 CYS 10 HB3 CYS 10 -5.228 4.774 -2.565 No H/Q in entry = 4 In of MODEL 43 1 H ARG 11 H ARG 11 -6.016 3.441 -4.133 2 HA ARG 11 HA ARG 11 -4.838 2.452 -6.641 3 HB2 ARG 11 HB2 ARG 11 -6.298 0.733 -5.555 4 HB3 ARG 11 HB3 ARG 11 -7.646 1.853 -5.697 5 HG2 ARG 11 HG2 ARG 11 -7.749 1.646 -7.996 6 HG3 ARG 11 HG3 ARG 11 -6.082 1.081 -8.121 7 HD2 ARG 11 HD2 ARG 11 -6.640 -1.066 -7.702 8 HD3 ARG 11 HD3 ARG 11 -7.889 -0.623 -6.539 9 HE ARG 11 HE ARG 11 -9.433 -0.734 -8.218 10 HH11 ARG 11 HH11 ARG 11 -6.254 -0.522 -9.642 11 HH12 ARG 11 HH12 ARG 11 -6.823 -0.787 -11.256 12 HH21 ARG 11 HH21 ARG 11 -10.183 -1.083 -10.340 13 HH22 ARG 11 HH22 ARG 11 -9.053 -1.105 -11.653 No H/Q in entry = 13 In of MODEL 43 1 H GLN 12 H GLN 12 -4.955 5.122 -5.990 2 HA GLN 12 HA GLN 12 -5.381 7.034 -7.183 3 HB2 GLN 12 HB2 GLN 12 -6.444 6.987 -9.175 4 HB3 GLN 12 HB3 GLN 12 -6.358 5.247 -8.955 5 HG2 GLN 12 HG2 GLN 12 -8.551 5.479 -9.516 6 HG3 GLN 12 HG3 GLN 12 -8.670 5.606 -7.762 7 HE21 GLN 12 HE21 GLN 12 -10.725 6.590 -9.028 8 HE22 GLN 12 HE22 GLN 12 -10.703 8.316 -9.087 No H/Q in entry = 8 In of MODEL 43 1 H CYS 13 H CYS 13 -8.003 5.242 -5.691 2 HA CYS 13 HA CYS 13 -8.696 7.436 -4.034 3 HB2 CYS 13 HB2 CYS 13 -9.774 8.131 -6.185 4 HB3 CYS 13 HB3 CYS 13 -10.767 6.680 -6.104 No H/Q in entry = 4 In of MODEL 43 1 H LYS 14 H LYS 14 -8.004 4.637 -3.804 2 HA LYS 14 HA LYS 14 -9.977 3.864 -1.899 3 HB2 LYS 14 HB2 LYS 14 -10.799 3.176 -4.330 4 HB3 LYS 14 HB3 LYS 14 -9.711 1.822 -4.056 5 HG2 LYS 14 HG2 LYS 14 -11.002 1.634 -1.788 6 HG3 LYS 14 HG3 LYS 14 -12.244 2.533 -2.662 7 HD2 LYS 14 HD2 LYS 14 -12.910 0.464 -3.281 8 HD3 LYS 14 HD3 LYS 14 -11.647 0.658 -4.498 9 HE2 LYS 14 HE2 LYS 14 -10.059 -0.471 -2.984 10 HE3 LYS 14 HE3 LYS 14 -11.368 -0.720 -1.829 11 HZ1 LYS 14 HZ1 LYS 14 -11.414 -1.752 -4.610 12 HZ3 LYS 14 HZ2 LYS 14 -12.490 -2.127 -3.360 13 HZ2 LYS 14 HZ3 LYS 14 -10.887 -2.659 -3.282 No H/Q in entry = 13 In of MODEL 43 1 H LEU 15 H LEU 15 -9.257 2.234 -0.529 2 HA LEU 15 HA LEU 15 -6.515 1.956 -0.187 3 HB2 LEU 15 HB2 LEU 15 -8.809 1.196 1.190 4 HB3 LEU 15 HB3 LEU 15 -7.995 -0.320 0.853 5 HG LEU 15 HG LEU 15 -7.304 0.454 3.014 6 HD12 LEU 15 HD11 LEU 15 -4.865 1.257 1.620 7 HD11 LEU 15 HD12 LEU 15 -5.577 -0.237 1.012 8 HD13 LEU 15 HD13 LEU 15 -5.156 -0.091 2.719 9 HD21 LEU 15 HD21 LEU 15 -7.846 2.816 2.740 10 HD23 LEU 15 HD22 LEU 15 -6.480 3.010 1.641 11 HD22 LEU 15 HD23 LEU 15 -6.199 2.610 3.335 No H/Q in entry = 11 In of MODEL 43 1 H LYS 16 H LYS 16 -5.002 0.716 -1.100 2 HA LYS 16 HA LYS 16 -5.426 -0.786 -3.385 3 HB2 LYS 16 HB2 LYS 16 -3.226 0.063 -2.046 4 HB3 LYS 16 HB3 LYS 16 -3.163 -1.658 -1.696 5 HG2 LYS 16 HG2 LYS 16 -2.679 -2.216 -3.832 6 HG3 LYS 16 HG3 LYS 16 -3.636 -0.898 -4.511 7 HD2 LYS 16 HD2 LYS 16 -1.733 0.562 -3.376 8 HD3 LYS 16 HD3 LYS 16 -0.809 -0.926 -3.594 9 HE2 LYS 16 HE2 LYS 16 -2.392 -0.041 -5.918 10 HE3 LYS 16 HE3 LYS 16 -1.040 0.999 -5.472 11 HZ1 LYS 16 HZ1 LYS 16 0.270 -1.201 -5.420 12 HZ3 LYS 16 HZ2 LYS 16 -0.084 -0.501 -6.918 13 HZ2 LYS 16 HZ3 LYS 16 -0.999 -1.809 -6.360 No H/Q in entry = 13 In of MODEL 43 1 HA PRO 17 HA PRO 17 -7.193 -4.673 -2.309 2 HB2 PRO 17 HB2 PRO 17 -4.973 -5.881 -3.893 3 HB3 PRO 17 HB3 PRO 17 -6.717 -6.139 -4.021 4 HG2 PRO 17 HG2 PRO 17 -5.437 -4.636 -5.805 5 HG3 PRO 17 HG3 PRO 17 -7.052 -4.186 -5.227 6 HD2 PRO 17 HD2 PRO 17 -4.396 -3.024 -4.530 7 HD3 PRO 17 HD3 PRO 17 -5.972 -2.224 -4.690 No H/Q in entry = 7 In of MODEL 43 1 H ALA 18 H ALA 18 -6.992 -5.958 -0.578 2 HA ALA 18 HA ALA 18 -4.795 -5.841 1.144 3 HB1 ALA 18 HB1 ALA 18 -7.323 -6.689 1.416 4 HB3 ALA 18 HB2 ALA 18 -6.041 -7.092 2.558 5 HB2 ALA 18 HB3 ALA 18 -6.503 -8.246 1.307 No H/Q in entry = 5 In of MODEL 43 1 H GLY 19 H GLY 19 -2.831 -6.664 0.886 2 HA3 GLY 19 HA2 GLY 19 -1.394 -8.574 0.781 3 HA2 GLY 19 HA3 GLY 19 -2.575 -9.361 -0.256 No H/Q in entry = 3 In of MODEL 43 1 H THR 20 H THR 20 -1.676 -6.046 -0.798 2 HA THR 20 HA THR 20 -0.082 -6.890 -3.128 3 HB THR 20 HB THR 20 -1.994 -4.554 -2.945 4 HG1 THR 20 HG1 THR 20 -3.105 -5.755 -4.568 5 HG21 THR 20 HG21 THR 20 0.224 -4.695 -4.556 6 HG23 THR 20 HG22 THR 20 -1.213 -3.713 -4.844 7 HG22 THR 20 HG23 THR 20 -1.069 -5.305 -5.589 No H/Q in entry = 7 In of MODEL 43 1 H THR 21 H THR 21 1.969 -6.353 -2.823 2 HA THR 21 HA THR 21 2.909 -4.547 -0.903 3 HB THR 21 HB THR 21 4.418 -6.197 -1.660 4 HG1 THR 21 HG1 THR 21 5.329 -4.054 -1.377 5 HG21 THR 21 HG21 THR 21 3.291 -5.775 -4.202 6 HG23 THR 21 HG22 THR 21 4.465 -6.997 -3.713 7 HG22 THR 21 HG23 THR 21 5.018 -5.441 -4.333 No H/Q in entry = 7 In of MODEL 43 1 H CYS 22 H CYS 22 3.773 -2.464 -1.062 2 HA CYS 22 HA CYS 22 2.675 -0.890 -3.280 3 HB2 CYS 22 HB2 CYS 22 3.093 1.063 -1.756 4 HB3 CYS 22 HB3 CYS 22 1.932 -0.108 -1.139 No H/Q in entry = 4 In of MODEL 43 1 H TRP 23 H TRP 23 5.653 -1.709 -1.640 2 HA TRP 23 HA TRP 23 7.136 -0.331 -3.774 3 HB2 TRP 23 HB2 TRP 23 7.193 0.890 -1.539 4 HB3 TRP 23 HB3 TRP 23 8.114 -0.479 -0.923 5 HD1 TRP 23 HD1 TRP 23 8.447 1.744 -4.104 6 HE1 TRP 23 HE1 TRP 23 10.920 2.418 -4.331 7 HE3 TRP 23 HE3 TRP 23 10.314 -0.617 0.028 8 HZ2 TRP 23 HZ2 TRP 23 13.343 2.003 -2.942 9 HZ3 TRP 23 HZ3 TRP 23 12.720 -0.429 0.508 10 HH2 TRP 23 HH2 TRP 23 14.202 0.854 -0.948 No H/Q in entry = 10 In of MODEL 43 1 H ARG 24 H ARG 24 8.011 -1.899 -4.956 2 HA ARG 24 HA ARG 24 9.409 -4.076 -3.555 3 HB2 ARG 24 HB2 ARG 24 8.754 -5.572 -5.456 4 HB3 ARG 24 HB3 ARG 24 7.415 -5.065 -4.435 5 HG2 ARG 24 HG2 ARG 24 6.432 -3.869 -6.080 6 HG3 ARG 24 HG3 ARG 24 7.970 -3.389 -6.802 7 HD2 ARG 24 HD2 ARG 24 8.022 -6.038 -7.287 8 HD3 ARG 24 HD3 ARG 24 6.282 -5.755 -7.316 9 HE ARG 24 HE ARG 24 7.508 -3.796 -8.884 10 HH11 ARG 24 HH11 ARG 24 6.998 -7.248 -8.902 11 HH12 ARG 24 HH12 ARG 24 7.020 -7.369 -10.629 12 HH21 ARG 24 HH21 ARG 24 7.537 -3.952 -11.156 13 HH22 ARG 24 HH22 ARG 24 7.327 -5.498 -11.910 No H/Q in entry = 13 In of MODEL 43 1 H THR 25 H THR 25 11.377 -4.674 -4.369 2 HA THR 25 HA THR 25 12.284 -3.557 -6.900 3 HB THR 25 HB THR 25 14.114 -3.159 -4.579 4 HG1 THR 25 HG1 THR 25 12.530 -2.044 -3.692 5 HG22 THR 25 HG21 THR 25 14.039 -0.912 -6.231 6 HG21 THR 25 HG22 THR 25 13.977 -2.306 -7.310 7 HG23 THR 25 HG23 THR 25 15.294 -2.149 -6.147 No H/Q in entry = 7 In of MODEL 43 1 H SER 26 H SER 26 11.715 -6.223 -6.020 2 HA SER 26 HA SER 26 12.584 -8.321 -6.131 3 HB2 SER 26 HB2 SER 26 15.164 -7.242 -7.211 4 HB3 SER 26 HB3 SER 26 14.283 -8.699 -7.672 5 HG SER 26 HG SER 26 13.789 -7.377 -9.286 No H/Q in entry = 5 In of MODEL 43 1 H VAL 27 H VAL 27 12.961 -6.791 -3.729 2 HA VAL 27 HA VAL 27 14.965 -8.436 -2.484 3 HB VAL 27 HB VAL 27 16.115 -6.433 -1.424 4 HG13 VAL 27 HG11 VAL 27 17.766 -6.342 -3.103 5 HG12 VAL 27 HG12 VAL 27 16.593 -6.652 -4.384 6 HG11 VAL 27 HG13 VAL 27 17.027 -7.936 -3.255 7 HG23 VAL 27 HG21 VAL 27 16.121 -4.403 -2.959 8 HG22 VAL 27 HG22 VAL 27 14.691 -4.637 -1.955 9 HG21 VAL 27 HG23 VAL 27 14.649 -5.068 -3.664 No H/Q in entry = 9 In of MODEL 43 1 H SER 28 H SER 28 12.840 -5.632 -2.132 2 HA SER 28 HA SER 28 11.979 -6.713 0.469 3 HB2 SER 28 HB2 SER 28 11.788 -4.488 1.371 4 HB3 SER 28 HB3 SER 28 13.409 -4.657 0.696 5 HG SER 28 HG SER 28 12.954 -3.208 -0.776 No H/Q in entry = 5 In of MODEL 43 1 H SER 29 H SER 29 9.911 -7.259 0.459 2 HA SER 29 HA SER 29 8.035 -5.686 -1.170 3 HB2 SER 29 HB2 SER 29 6.885 -7.699 -1.881 4 HB3 SER 29 HB3 SER 29 8.590 -7.836 -2.311 5 HG SER 29 HG SER 29 7.297 -9.018 -0.078 No H/Q in entry = 5 In of MODEL 43 1 H HIS 30 H HIS 30 6.745 -4.705 0.242 2 HA HIS 30 HA HIS 30 5.893 -6.176 2.642 3 HB2 HIS 30 HB2 HIS 30 5.749 -3.197 2.147 4 HB3 HIS 30 HB3 HIS 30 5.445 -4.032 3.667 5 HD1 HIS 30 HD1 HIS 30 7.301 -3.294 5.142 6 HD2 HIS 30 HD2 HIS 30 8.648 -4.378 1.364 7 HE1 HIS 30 HE1 HIS 30 9.810 -3.180 5.265 8 HE2 HIS 30 HE2 HIS 30 10.605 -3.923 2.993 No H/Q in entry = 8 In of MODEL 43 1 H TYR 31 H TYR 31 4.154 -7.312 1.843 2 HA TYR 31 HA TYR 31 2.181 -6.293 0.126 3 HB2 TYR 31 HB2 TYR 31 2.290 -8.606 2.035 4 HB3 TYR 31 HB3 TYR 31 0.776 -8.196 1.234 5 HD1 TYR 31 HD1 TYR 31 3.383 -10.372 1.053 6 HD2 TYR 31 HD2 TYR 31 1.298 -7.628 -1.440 7 HE1 TYR 31 HE1 TYR 31 4.098 -11.640 -0.929 8 HE2 TYR 31 HE2 TYR 31 2.006 -8.888 -3.429 9 HH TYR 31 HH TYR 31 2.812 -11.680 -3.649 No H/Q in entry = 9 In of MODEL 43 1 H CYS 32 H CYS 32 0.311 -5.204 0.452 2 HA CYS 32 HA CYS 32 0.007 -3.740 2.879 3 HB2 CYS 32 HB2 CYS 32 -0.952 -3.549 0.225 4 HB3 CYS 32 HB3 CYS 32 -2.368 -3.640 1.265 No H/Q in entry = 4 In of MODEL 43 1 H THR 33 H THR 33 -2.285 -3.590 3.868 2 HA THR 33 HA THR 33 -3.167 -6.334 4.470 3 HB THR 33 HB THR 33 -2.319 -5.405 6.461 4 HG1 THR 33 HG1 THR 33 -4.228 -5.063 7.721 5 HG21 THR 33 HG21 THR 33 -3.336 -2.883 5.414 6 HG23 THR 33 HG22 THR 33 -1.991 -3.204 6.508 7 HG22 THR 33 HG23 THR 33 -3.636 -3.118 7.136 No H/Q in entry = 7 In of MODEL 43 1 H GLY 34 H GLY 34 -4.072 -3.959 2.525 2 HA3 GLY 34 HA2 GLY 34 -6.056 -3.269 1.605 3 HA2 GLY 34 HA3 GLY 34 -6.695 -4.804 2.172 No H/Q in entry = 3 In of MODEL 43 1 H ARG 35 H ARG 35 -5.421 -2.442 4.397 2 HA ARG 35 HA ARG 35 -8.168 -1.781 5.222 3 HB2 ARG 35 HB2 ARG 35 -6.984 -3.392 6.756 4 HB3 ARG 35 HB3 ARG 35 -5.828 -2.113 7.098 5 HG2 ARG 35 HG2 ARG 35 -8.670 -1.414 7.448 6 HG3 ARG 35 HG3 ARG 35 -8.005 -2.589 8.585 7 HD2 ARG 35 HD2 ARG 35 -6.033 -0.743 8.573 8 HD3 ARG 35 HD3 ARG 35 -7.433 0.285 8.271 9 HE ARG 35 HE ARG 35 -8.127 -1.343 10.385 10 HH11 ARG 35 HH11 ARG 35 -5.662 1.036 9.721 11 HH12 ARG 35 HH12 ARG 35 -5.520 1.532 11.374 12 HH21 ARG 35 HH21 ARG 35 -7.941 -0.692 12.559 13 HH22 ARG 35 HH22 ARG 35 -6.813 0.551 12.985 No H/Q in entry = 13 In of MODEL 43 1 H SER 36 H SER 36 -4.787 -0.755 5.240 2 HA SER 36 HA SER 36 -5.718 2.034 5.176 3 HB2 SER 36 HB2 SER 36 -3.293 1.055 6.701 4 HB3 SER 36 HB3 SER 36 -3.886 2.714 6.624 5 HG SER 36 HG SER 36 -5.838 1.913 7.617 No H/Q in entry = 5 In of MODEL 43 1 H CYS 37 H CYS 37 -4.448 3.479 3.978 2 HA CYS 37 HA CYS 37 -3.115 2.323 1.739 3 HB2 CYS 37 HB2 CYS 37 -3.907 5.031 2.611 4 HB3 CYS 37 HB3 CYS 37 -2.495 4.963 1.562 No H/Q in entry = 4 In of MODEL 43 1 H GLU 38 H GLU 38 -2.088 3.440 4.829 2 HA GLU 38 HA GLU 38 0.651 3.912 4.075 3 HB2 GLU 38 HB2 GLU 38 -0.792 3.771 6.714 4 HB3 GLU 38 HB3 GLU 38 0.957 3.928 6.623 5 HG2 GLU 38 HG2 GLU 38 -0.633 5.846 5.037 6 HG3 GLU 38 HG3 GLU 38 -0.694 6.014 6.791 No H/Q in entry = 6 In of MODEL 43 1 H CYS 39 H CYS 39 1.851 2.238 3.441 2 HA CYS 39 HA CYS 39 1.397 -0.448 4.075 3 HB2 CYS 39 HB2 CYS 39 3.631 1.094 2.862 4 HB3 CYS 39 HB3 CYS 39 3.998 -0.527 3.443 No H/Q in entry = 4 In of MODEL 43 1 HA PRO 40 HA PRO 40 2.861 -1.095 8.181 2 HB2 PRO 40 HB2 PRO 40 4.317 -3.440 7.062 3 HB3 PRO 40 HB3 PRO 40 3.185 -3.360 8.416 4 HG2 PRO 40 HG2 PRO 40 2.429 -4.376 6.075 5 HG3 PRO 40 HG3 PRO 40 1.323 -3.373 7.032 6 HD2 PRO 40 HD2 PRO 40 2.875 -2.677 4.579 7 HD3 PRO 40 HD3 PRO 40 1.250 -2.160 5.073 No H/Q in entry = 7 In of MODEL 43 1 H SER 41 H SER 41 4.990 -1.684 9.354 2 HA SER 41 HA SER 41 7.118 -0.086 8.126 3 HB2 SER 41 HB2 SER 41 8.051 -0.029 10.465 4 HB3 SER 41 HB3 SER 41 6.465 0.722 10.294 5 HG SER 41 HG SER 41 7.157 -1.727 11.492 No H/Q in entry = 5 In of MODEL 43 1 H TYR 42 H TYR 42 6.401 -3.266 9.380 2 HA TYR 42 HA TYR 42 9.160 -4.142 9.156 3 HB2 TYR 42 HB2 TYR 42 8.333 -6.291 9.980 4 HB3 TYR 42 HB3 TYR 42 7.764 -4.977 11.003 5 HD1 TYR 42 HD1 TYR 42 5.400 -4.310 10.967 6 HD2 TYR 42 HD2 TYR 42 6.800 -7.612 8.678 7 HE1 TYR 42 HE1 TYR 42 3.084 -5.082 10.675 8 HE2 TYR 42 HE2 TYR 42 4.487 -8.392 8.379 9 HH TYR 42 HH TYR 42 1.774 -6.463 9.203 No H/Q in entry = 9 In of MODEL 43 1 HA PRO 43 HA PRO 43 9.240 -5.852 5.109 2 HB2 PRO 43 HB2 PRO 43 9.733 -8.530 6.324 3 HB3 PRO 43 HB3 PRO 43 10.651 -7.671 5.081 4 HG2 PRO 43 HG2 PRO 43 11.561 -7.818 7.578 5 HG3 PRO 43 HG3 PRO 43 11.745 -6.332 6.628 6 HD2 PRO 43 HD2 PRO 43 9.839 -6.946 8.840 7 HD3 PRO 43 HD3 PRO 43 10.652 -5.419 8.440 No H/Q in entry = 7 In of MODEL 43 1 H GLY 44 H GLY 44 8.429 -7.950 3.867 2 HA3 GLY 44 HA2 GLY 44 5.589 -7.969 4.177 3 HA2 GLY 44 HA3 GLY 44 6.513 -8.907 3.014 No H/Q in entry = 3 In of MODEL 44 1 H1 ALA 1 H2 ALA 1 -12.928 14.717 -4.342 2 H2 ALA 1 H1 ALA 1 -14.326 14.169 -5.173 3 H3 ALA 1 H3 ALA 1 -13.947 15.840 -5.144 4 HA ALA 1 HA ALA 1 -14.499 16.079 -2.966 5 HB1 ALA 1 HB1 ALA 1 -16.358 15.348 -4.714 6 HB3 ALA 1 HB2 ALA 1 -16.735 15.671 -3.021 7 HB2 ALA 1 HB3 ALA 1 -16.532 14.010 -3.578 No H/Q in entry = 7 In of MODEL 44 1 H MET 2 H MET 2 -15.218 15.098 -0.899 2 HA MET 2 HA MET 2 -14.831 13.755 0.894 3 HB2 MET 2 HB2 MET 2 -16.049 12.159 -0.747 4 HB3 MET 2 HB3 MET 2 -14.464 11.433 -0.977 5 HG2 MET 2 HG2 MET 2 -14.417 10.530 1.104 6 HG3 MET 2 HG3 MET 2 -15.404 11.811 1.805 7 HE2 MET 2 HE1 MET 2 -18.045 9.704 2.805 8 HE1 MET 2 HE2 MET 2 -16.471 10.397 3.196 9 HE3 MET 2 HE3 MET 2 -16.603 8.690 2.772 No H/Q in entry = 9 In of MODEL 44 1 H ASP 3 H ASP 3 -13.185 12.415 1.985 2 HA ASP 3 HA ASP 3 -10.577 13.348 1.394 3 HB2 ASP 3 HB2 ASP 3 -9.881 11.786 3.231 4 HB3 ASP 3 HB3 ASP 3 -11.162 12.908 3.681 No H/Q in entry = 4 In of MODEL 44 1 H CYS 4 H CYS 4 -8.713 12.147 0.809 2 HA CYS 4 HA CYS 4 -9.143 9.507 -0.366 3 HB2 CYS 4 HB2 CYS 4 -7.993 11.853 -1.891 4 HB3 CYS 4 HB3 CYS 4 -7.973 10.184 -2.451 No H/Q in entry = 4 In of MODEL 44 1 H THR 5 H THR 5 -7.647 8.239 0.492 2 HA THR 5 HA THR 5 -5.297 9.243 1.746 3 HB THR 5 HB THR 5 -4.727 6.697 1.760 4 HG1 THR 5 HG1 THR 5 -6.366 6.311 0.082 5 HG21 THR 5 HG21 THR 5 -6.642 8.217 3.318 6 HG23 THR 5 HG22 THR 5 -5.405 7.072 3.838 7 HG22 THR 5 HG23 THR 5 -6.982 6.487 3.309 No H/Q in entry = 7 In of MODEL 44 1 H THR 6 H THR 6 -4.720 10.414 -0.367 2 HA THR 6 HA THR 6 -3.703 9.070 -2.590 3 HB THR 6 HB THR 6 -2.190 11.246 -2.670 4 HG1 THR 6 HG1 THR 6 -2.643 11.845 -0.513 5 HG23 THR 6 HG21 THR 6 -3.666 11.795 -4.212 6 HG22 THR 6 HG22 THR 6 -4.782 12.330 -2.955 7 HG21 THR 6 HG23 THR 6 -4.827 10.660 -3.523 No H/Q in entry = 7 In of MODEL 44 1 H GLY 7 H GLY 7 -2.503 7.276 -1.913 2 HA3 GLY 7 HA2 GLY 7 0.264 7.917 -1.238 3 HA2 GLY 7 HA3 GLY 7 -0.594 6.856 -0.130 No H/Q in entry = 3 In of MODEL 44 1 HA PRO 8 HA PRO 8 1.371 4.324 -3.549 2 HB2 PRO 8 HB2 PRO 8 2.866 2.717 -1.969 3 HB3 PRO 8 HB3 PRO 8 3.443 4.286 -2.545 4 HG2 PRO 8 HG2 PRO 8 2.275 3.557 0.114 5 HG3 PRO 8 HG3 PRO 8 3.676 4.582 -0.249 6 HD2 PRO 8 HD2 PRO 8 1.225 5.590 0.347 7 HD3 PRO 8 HD3 PRO 8 2.368 6.412 -0.735 No H/Q in entry = 7 In of MODEL 44 1 H CYS 9 H CYS 9 -0.169 3.578 -0.496 2 HA CYS 9 HA CYS 9 -0.946 0.927 -1.463 3 HB2 CYS 9 HB2 CYS 9 -0.636 2.179 1.180 4 HB3 CYS 9 HB3 CYS 9 -2.051 1.144 1.030 No H/Q in entry = 4 In of MODEL 44 1 H CYS 10 H CYS 10 -2.051 3.521 -2.473 2 HA CYS 10 HA CYS 10 -4.861 2.773 -2.238 3 HB2 CYS 10 HB2 CYS 10 -3.969 5.635 -1.856 4 HB3 CYS 10 HB3 CYS 10 -5.611 5.010 -1.750 No H/Q in entry = 4 In of MODEL 44 1 H ARG 11 H ARG 11 -6.149 3.445 -3.995 2 HA ARG 11 HA ARG 11 -4.690 4.644 -6.250 3 HB2 ARG 11 HB2 ARG 11 -5.208 2.006 -6.193 4 HB3 ARG 11 HB3 ARG 11 -6.725 2.578 -6.876 5 HG2 ARG 11 HG2 ARG 11 -4.256 3.654 -8.083 6 HG3 ARG 11 HG3 ARG 11 -4.591 1.942 -8.353 7 HD2 ARG 11 HD2 ARG 11 -6.870 3.777 -8.718 8 HD3 ARG 11 HD3 ARG 11 -5.565 3.932 -9.893 9 HE ARG 11 HE ARG 11 -7.480 1.852 -9.759 10 HH11 ARG 11 HH11 ARG 11 -4.109 2.432 -10.451 11 HH12 ARG 11 HH12 ARG 11 -3.963 1.071 -11.512 12 HH21 ARG 11 HH21 ARG 11 -7.290 0.061 -11.155 13 HH22 ARG 11 HH22 ARG 11 -5.770 -0.274 -11.912 No H/Q in entry = 13 In of MODEL 44 1 H GLN 12 H GLN 12 -5.705 6.316 -7.131 2 HA GLN 12 HA GLN 12 -7.322 7.788 -7.749 3 HB2 GLN 12 HB2 GLN 12 -8.445 5.711 -8.614 4 HB3 GLN 12 HB3 GLN 12 -9.327 5.629 -7.095 5 HG2 GLN 12 HG2 GLN 12 -10.222 7.907 -7.584 6 HG3 GLN 12 HG3 GLN 12 -9.473 7.794 -9.176 7 HE21 GLN 12 HE21 GLN 12 -12.320 7.631 -7.779 8 HE22 GLN 12 HE22 GLN 12 -13.105 6.428 -8.739 No H/Q in entry = 8 In of MODEL 44 1 H CYS 13 H CYS 13 -8.951 5.942 -5.190 2 HA CYS 13 HA CYS 13 -8.565 7.843 -3.157 3 HB2 CYS 13 HB2 CYS 13 -10.058 9.184 -4.653 4 HB3 CYS 13 HB3 CYS 13 -11.310 7.969 -4.422 No H/Q in entry = 4 In of MODEL 44 1 H LYS 14 H LYS 14 -8.506 5.016 -3.477 2 HA LYS 14 HA LYS 14 -10.265 4.287 -1.280 3 HB2 LYS 14 HB2 LYS 14 -11.204 3.759 -3.743 4 HB3 LYS 14 HB3 LYS 14 -10.219 2.323 -3.504 5 HG2 LYS 14 HG2 LYS 14 -11.576 1.487 -1.897 6 HG3 LYS 14 HG3 LYS 14 -12.029 3.082 -1.293 7 HD2 LYS 14 HD2 LYS 14 -13.994 2.616 -2.299 8 HD3 LYS 14 HD3 LYS 14 -13.146 3.157 -3.750 9 HE2 LYS 14 HE2 LYS 14 -12.947 0.297 -2.931 10 HE3 LYS 14 HE3 LYS 14 -14.425 0.863 -3.708 11 HZ3 LYS 14 HZ1 LYS 14 -13.163 1.581 -5.598 12 HZ2 LYS 14 HZ2 LYS 14 -12.780 -0.036 -5.281 13 HZ1 LYS 14 HZ3 LYS 14 -11.700 1.190 -4.842 No H/Q in entry = 13 In of MODEL 44 1 H LEU 15 H LEU 15 -9.272 2.971 0.121 2 HA LEU 15 HA LEU 15 -6.572 2.416 0.018 3 HB2 LEU 15 HB2 LEU 15 -8.731 1.880 1.773 4 HB3 LEU 15 HB3 LEU 15 -7.872 0.369 1.542 5 HG LEU 15 HG LEU 15 -6.218 2.757 2.137 6 HD13 LEU 15 HD11 LEU 15 -6.671 2.758 4.463 7 HD12 LEU 15 HD12 LEU 15 -7.738 1.361 4.326 8 HD11 LEU 15 HD13 LEU 15 -8.225 2.912 3.644 9 HD21 LEU 15 HD21 LEU 15 -6.202 -0.131 3.000 10 HD23 LEU 15 HD22 LEU 15 -5.017 1.073 3.503 11 HD22 LEU 15 HD23 LEU 15 -5.152 0.626 1.803 No H/Q in entry = 11 In of MODEL 44 1 H LYS 16 H LYS 16 -5.424 1.126 -1.247 2 HA LYS 16 HA LYS 16 -6.409 -0.616 -3.136 3 HB2 LYS 16 HB2 LYS 16 -3.766 -0.218 -1.846 4 HB3 LYS 16 HB3 LYS 16 -3.994 -1.720 -2.731 5 HG2 LYS 16 HG2 LYS 16 -4.860 -0.155 -4.622 6 HG3 LYS 16 HG3 LYS 16 -3.972 1.087 -3.737 7 HD2 LYS 16 HD2 LYS 16 -2.793 -1.524 -4.684 8 HD3 LYS 16 HD3 LYS 16 -2.643 0.013 -5.538 9 HE2 LYS 16 HE2 LYS 16 -1.682 0.904 -3.322 10 HE3 LYS 16 HE3 LYS 16 -1.485 -0.794 -2.892 11 HZ2 LYS 16 HZ1 LYS 16 -0.119 0.765 -4.971 12 HZ1 LYS 16 HZ2 LYS 16 -0.324 -0.898 -5.202 13 HZ3 LYS 16 HZ3 LYS 16 0.523 -0.331 -3.853 No H/Q in entry = 13 In of MODEL 44 1 HA PRO 17 HA PRO 17 -7.564 -4.425 -1.263 2 HB2 PRO 17 HB2 PRO 17 -6.179 -6.303 -2.717 3 HB3 PRO 17 HB3 PRO 17 -7.654 -5.505 -3.272 4 HG2 PRO 17 HG2 PRO 17 -4.802 -4.883 -3.924 5 HG3 PRO 17 HG3 PRO 17 -6.218 -4.902 -4.992 6 HD2 PRO 17 HD2 PRO 17 -5.192 -2.605 -4.048 7 HD3 PRO 17 HD3 PRO 17 -6.940 -2.820 -4.277 No H/Q in entry = 7 In of MODEL 44 1 H ALA 18 H ALA 18 -6.980 -5.638 0.455 2 HA ALA 18 HA ALA 18 -4.556 -5.206 1.775 3 HB1 ALA 18 HB1 ALA 18 -6.085 -5.911 3.281 4 HB2 ALA 18 HB2 ALA 18 -5.376 -7.487 2.931 5 HB3 ALA 18 HB3 ALA 18 -6.873 -6.998 2.138 No H/Q in entry = 5 In of MODEL 44 1 H GLY 19 H GLY 19 -2.595 -5.862 1.205 2 HA3 GLY 19 HA2 GLY 19 -1.080 -7.761 1.054 3 HA2 GLY 19 HA3 GLY 19 -2.304 -8.583 0.097 No H/Q in entry = 3 In of MODEL 44 1 H THR 20 H THR 20 -1.651 -5.220 -0.459 2 HA THR 20 HA THR 20 -0.614 -5.900 -3.106 3 HB THR 20 HB THR 20 -1.455 -3.200 -2.038 4 HG1 THR 20 HG1 THR 20 -2.909 -5.216 -3.380 5 HG22 THR 20 HG21 THR 20 -1.920 -3.320 -4.764 6 HG21 THR 20 HG22 THR 20 -0.325 -4.042 -4.552 7 HG23 THR 20 HG23 THR 20 -0.647 -2.418 -3.942 No H/Q in entry = 7 In of MODEL 44 1 H THR 21 H THR 21 1.509 -5.971 -3.377 2 HA THR 21 HA THR 21 3.377 -5.013 -1.500 3 HB THR 21 HB THR 21 4.601 -5.262 -4.078 4 HG1 THR 21 HG1 THR 21 2.883 -7.419 -3.434 5 HG23 THR 21 HG21 THR 21 5.993 -6.073 -2.516 6 HG22 THR 21 HG22 THR 21 5.178 -7.592 -2.890 7 HG21 THR 21 HG23 THR 21 4.682 -6.648 -1.486 No H/Q in entry = 7 In of MODEL 44 1 H CYS 22 H CYS 22 4.038 -3.013 -1.128 2 HA CYS 22 HA CYS 22 3.797 -1.026 -3.290 3 HB2 CYS 22 HB2 CYS 22 3.542 0.675 -1.559 4 HB3 CYS 22 HB3 CYS 22 2.328 -0.584 -1.360 No H/Q in entry = 4 In of MODEL 44 1 H TRP 23 H TRP 23 6.056 -2.807 -2.846 2 HA TRP 23 HA TRP 23 8.159 -0.978 -3.161 3 HB2 TRP 23 HB2 TRP 23 7.557 -1.051 -0.549 4 HB3 TRP 23 HB3 TRP 23 8.641 -2.437 -0.617 5 HD1 TRP 23 HD1 TRP 23 8.807 1.182 -2.051 6 HE1 TRP 23 HE1 TRP 23 11.158 2.108 -1.562 7 HE3 TRP 23 HE3 TRP 23 10.790 -2.866 0.363 8 HZ2 TRP 23 HZ2 TRP 23 13.538 1.238 -0.318 9 HZ3 TRP 23 HZ3 TRP 23 13.111 -2.737 1.170 10 HH2 TRP 23 HH2 TRP 23 14.455 -0.727 0.835 No H/Q in entry = 10 In of MODEL 44 1 H ARG 24 H ARG 24 8.417 -2.413 -4.927 2 HA ARG 24 HA ARG 24 9.309 -5.129 -4.301 3 HB2 ARG 24 HB2 ARG 24 8.268 -3.762 -6.733 4 HB3 ARG 24 HB3 ARG 24 9.376 -5.107 -6.966 5 HG2 ARG 24 HG2 ARG 24 7.916 -6.593 -5.778 6 HG3 ARG 24 HG3 ARG 24 6.851 -5.257 -5.336 7 HD2 ARG 24 HD2 ARG 24 5.802 -6.337 -7.150 8 HD3 ARG 24 HD3 ARG 24 6.526 -4.875 -7.818 9 HE ARG 24 HE ARG 24 8.437 -6.742 -8.222 10 HH11 ARG 24 HH11 ARG 24 5.031 -6.621 -8.974 11 HH12 ARG 24 HH12 ARG 24 5.178 -7.620 -10.380 12 HH21 ARG 24 HH21 ARG 24 8.633 -8.057 -10.072 13 HH22 ARG 24 HH22 ARG 24 7.223 -8.436 -11.004 No H/Q in entry = 13 In of MODEL 44 1 H THR 25 H THR 25 11.342 -5.877 -4.727 2 HA THR 25 HA THR 25 13.270 -4.116 -6.022 3 HB THR 25 HB THR 25 14.877 -4.720 -4.056 4 HG1 THR 25 HG1 THR 25 13.867 -5.037 -2.117 5 HG22 THR 25 HG21 THR 25 13.445 -2.801 -2.699 6 HG21 THR 25 HG22 THR 25 13.021 -2.524 -4.388 7 HG23 THR 25 HG23 THR 25 14.713 -2.516 -3.891 No H/Q in entry = 7 In of MODEL 44 1 H SER 26 H SER 26 13.699 -6.951 -3.952 2 HA SER 26 HA SER 26 13.858 -8.874 -5.983 3 HB2 SER 26 HB2 SER 26 15.846 -7.569 -6.679 4 HB3 SER 26 HB3 SER 26 16.559 -7.839 -5.088 5 HG SER 26 HG SER 26 17.280 -9.340 -6.697 No H/Q in entry = 5 In of MODEL 44 1 H VAL 27 H VAL 27 15.119 -7.815 -2.870 2 HA VAL 27 HA VAL 27 15.126 -10.583 -1.909 3 HB VAL 27 HB VAL 27 17.135 -9.236 -1.455 4 HG13 VAL 27 HG11 VAL 27 16.246 -7.033 -1.288 5 HG12 VAL 27 HG12 VAL 27 16.965 -7.429 0.272 6 HG11 VAL 27 HG13 VAL 27 15.215 -7.486 0.068 7 HG22 VAL 27 HG21 VAL 27 17.161 -10.786 0.173 8 HG21 VAL 27 HG22 VAL 27 15.483 -10.486 0.626 9 HG23 VAL 27 HG23 VAL 27 16.762 -9.432 1.229 No H/Q in entry = 9 In of MODEL 44 1 H SER 28 H SER 28 13.544 -7.494 -1.449 2 HA SER 28 HA SER 28 11.723 -8.766 0.488 3 HB2 SER 28 HB2 SER 28 13.270 -6.634 1.051 4 HB3 SER 28 HB3 SER 28 11.865 -5.803 0.384 5 HG SER 28 HG SER 28 11.907 -6.314 2.742 No H/Q in entry = 5 In of MODEL 44 1 H SER 29 H SER 29 9.702 -6.937 0.526 2 HA SER 29 HA SER 29 8.837 -6.181 -2.083 3 HB2 SER 29 HB2 SER 29 8.469 -8.851 -1.582 4 HB3 SER 29 HB3 SER 29 6.926 -8.169 -1.067 5 HG SER 29 HG SER 29 6.840 -8.651 -3.261 No H/Q in entry = 5 In of MODEL 44 1 H HIS 30 H HIS 30 7.836 -7.037 1.193 2 HA HIS 30 HA HIS 30 6.474 -6.011 2.700 3 HB2 HIS 30 HB2 HIS 30 7.024 -3.566 1.005 4 HB3 HIS 30 HB3 HIS 30 6.357 -3.556 2.634 5 HD1 HIS 30 HD1 HIS 30 8.052 -3.019 4.336 6 HD2 HIS 30 HD2 HIS 30 9.717 -5.010 1.091 7 HE1 HIS 30 HE1 HIS 30 10.510 -3.190 4.842 8 HE2 HIS 30 HE2 HIS 30 11.509 -4.322 2.825 No H/Q in entry = 8 In of MODEL 44 1 H TYR 31 H TYR 31 4.448 -6.742 2.593 2 HA TYR 31 HA TYR 31 2.736 -5.923 0.363 3 HB2 TYR 31 HB2 TYR 31 2.518 -8.104 2.432 4 HB3 TYR 31 HB3 TYR 31 1.161 -7.657 1.404 5 HD1 TYR 31 HD1 TYR 31 1.450 -7.841 -1.112 6 HD2 TYR 31 HD2 TYR 31 4.193 -9.555 1.651 7 HE1 TYR 31 HE1 TYR 31 2.297 -9.323 -2.882 8 HE2 TYR 31 HE2 TYR 31 5.049 -11.041 -0.111 9 HH TYR 31 HH TYR 31 5.104 -10.858 -2.808 No H/Q in entry = 9 In of MODEL 44 1 H CYS 32 H CYS 32 0.658 -5.038 0.708 2 HA CYS 32 HA CYS 32 0.536 -3.277 2.995 3 HB2 CYS 32 HB2 CYS 32 -0.178 -2.873 0.465 4 HB3 CYS 32 HB3 CYS 32 -1.720 -3.485 1.055 No H/Q in entry = 4 In of MODEL 44 1 H THR 33 H THR 33 -1.446 -3.049 4.280 2 HA THR 33 HA THR 33 -2.537 -5.691 4.943 3 HB THR 33 HB THR 33 -1.529 -4.727 6.845 4 HG1 THR 33 HG1 THR 33 -3.350 -4.263 8.194 5 HG22 THR 33 HG21 THR 33 -2.724 -2.365 7.500 6 HG21 THR 33 HG22 THR 33 -2.496 -2.205 5.758 7 HG23 THR 33 HG23 THR 33 -1.114 -2.542 6.802 No H/Q in entry = 7 In of MODEL 44 1 H GLY 34 H GLY 34 -3.411 -3.247 3.013 2 HA3 GLY 34 HA2 GLY 34 -5.403 -2.462 2.190 3 HA2 GLY 34 HA3 GLY 34 -6.073 -3.987 2.748 No H/Q in entry = 3 In of MODEL 44 1 H ARG 35 H ARG 35 -4.637 -1.820 5.044 2 HA ARG 35 HA ARG 35 -7.332 -1.112 6.002 3 HB2 ARG 35 HB2 ARG 35 -6.059 -2.686 7.470 4 HB3 ARG 35 HB3 ARG 35 -4.839 -1.437 7.677 5 HG2 ARG 35 HG2 ARG 35 -6.174 -0.155 9.018 6 HG3 ARG 35 HG3 ARG 35 -7.667 -0.773 8.309 7 HD2 ARG 35 HD2 ARG 35 -7.168 -2.972 9.402 8 HD3 ARG 35 HD3 ARG 35 -5.834 -2.181 10.241 9 HE ARG 35 HE ARG 35 -7.950 -0.613 10.844 10 HH11 ARG 35 HH11 ARG 35 -7.395 -4.051 11.071 11 HH12 ARG 35 HH12 ARG 35 -8.442 -4.257 12.434 12 HH21 ARG 35 HH21 ARG 35 -9.328 -0.882 12.638 13 HH22 ARG 35 HH22 ARG 35 -9.540 -2.458 13.324 No H/Q in entry = 13 In of MODEL 44 1 H SER 36 H SER 36 -4.005 -0.026 5.615 2 HA SER 36 HA SER 36 -4.961 2.730 5.490 3 HB2 SER 36 HB2 SER 36 -3.959 1.932 7.844 4 HB3 SER 36 HB3 SER 36 -2.446 2.322 7.027 5 HG SER 36 HG SER 36 -3.395 4.401 6.565 No H/Q in entry = 5 In of MODEL 44 1 H CYS 37 H CYS 37 -3.500 4.172 4.412 2 HA CYS 37 HA CYS 37 -2.116 2.926 2.257 3 HB2 CYS 37 HB2 CYS 37 -3.201 5.446 2.747 4 HB3 CYS 37 HB3 CYS 37 -1.471 5.738 2.610 No H/Q in entry = 4 In of MODEL 44 1 H GLU 38 H GLU 38 -1.185 4.102 5.373 2 HA GLU 38 HA GLU 38 1.547 4.578 4.908 3 HB2 GLU 38 HB2 GLU 38 -0.056 3.882 7.349 4 HB3 GLU 38 HB3 GLU 38 1.697 3.983 7.435 5 HG2 GLU 38 HG2 GLU 38 1.366 6.134 7.895 6 HG3 GLU 38 HG3 GLU 38 1.063 6.311 6.167 No H/Q in entry = 6 In of MODEL 44 1 H CYS 39 H CYS 39 2.600 3.027 3.756 2 HA CYS 39 HA CYS 39 2.308 0.266 4.002 3 HB2 CYS 39 HB2 CYS 39 4.592 1.976 3.034 4 HB3 CYS 39 HB3 CYS 39 4.670 0.218 3.006 No H/Q in entry = 4 In of MODEL 44 1 HA PRO 40 HA PRO 40 3.970 -0.166 8.192 2 HB2 PRO 40 HB2 PRO 40 3.834 -3.016 7.333 3 HB3 PRO 40 HB3 PRO 40 3.252 -2.260 8.820 4 HG2 PRO 40 HG2 PRO 40 1.546 -2.963 6.904 5 HG3 PRO 40 HG3 PRO 40 1.322 -1.457 7.813 6 HD2 PRO 40 HD2 PRO 40 2.345 -1.864 5.038 7 HD3 PRO 40 HD3 PRO 40 1.337 -0.556 5.691 No H/Q in entry = 7 In of MODEL 44 1 H SER 41 H SER 41 5.793 -1.624 9.087 2 HA SER 41 HA SER 41 8.013 -1.554 7.157 3 HB2 SER 41 HB2 SER 41 9.389 -1.606 9.379 4 HB3 SER 41 HB3 SER 41 8.625 -0.099 8.871 5 HG SER 41 HG SER 41 7.357 -1.935 10.611 No H/Q in entry = 5 In of MODEL 44 1 H TYR 42 H TYR 42 6.280 -3.760 7.171 2 HA TYR 42 HA TYR 42 7.847 -5.859 8.505 3 HB2 TYR 42 HB2 TYR 42 5.009 -5.754 7.506 4 HB3 TYR 42 HB3 TYR 42 5.804 -7.289 7.843 5 HD1 TYR 42 HD1 TYR 42 7.211 -7.017 10.258 6 HD2 TYR 42 HD2 TYR 42 3.541 -5.159 9.172 7 HE1 TYR 42 HE1 TYR 42 6.622 -6.803 12.636 8 HE2 TYR 42 HE2 TYR 42 2.942 -4.939 11.546 9 HH TYR 42 HH TYR 42 4.020 -6.555 13.873 No H/Q in entry = 9 In of MODEL 44 1 HA PRO 43 HA PRO 43 9.198 -6.274 4.128 2 HB2 PRO 43 HB2 PRO 43 11.644 -7.286 4.738 3 HB3 PRO 43 HB3 PRO 43 11.301 -5.552 4.706 4 HG2 PRO 43 HG2 PRO 43 11.437 -7.413 7.047 5 HG3 PRO 43 HG3 PRO 43 12.089 -5.772 6.883 6 HD2 PRO 43 HD2 PRO 43 9.776 -6.291 8.186 7 HD3 PRO 43 HD3 PRO 43 10.045 -4.784 7.288 No H/Q in entry = 7 In of MODEL 44 1 H GLY 44 H GLY 44 8.454 -7.996 3.070 2 HA3 GLY 44 HA2 GLY 44 9.123 -10.673 4.079 3 HA2 GLY 44 HA3 GLY 44 7.440 -10.292 3.746 No H/Q in entry = 3
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