USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 281 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -144:sc= -0.0162 (180deg=-0.634) USER MOD Single : A 2 SER OG : rot 22:sc= 0.634 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -170:sc= -1.17 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.132 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0.054) USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= -0.0301 (180deg=-0.248) USER MOD Single : A 19 HIS : no HD1:sc= -2.41! C(o=-2.4!,f=-4.1!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 173:sc= 0 (180deg=-0.0681) USER MOD Single : A 22 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0383) USER MOD Single : A 23 TYR OH : rot 165:sc= 0.651 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -114:sc= -0.636 (180deg=-2.39!) USER MOD Single : A 31 THR OG1 : rot 49:sc= 1.17 USER MOD Single : A 34 THR OG1 : rot -46:sc= 0.793 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.635 1.504 -1.264 1.00 0.00 N ATOM 2 CA ARG A 1 1.816 0.063 -1.599 1.00 0.00 C ATOM 3 C ARG A 1 3.276 -0.134 -2.052 1.00 0.00 C ATOM 4 O ARG A 1 4.153 0.560 -1.579 1.00 0.00 O ATOM 5 CB ARG A 1 0.827 -0.325 -2.728 1.00 0.00 C ATOM 6 CG ARG A 1 -0.623 0.003 -2.295 1.00 0.00 C ATOM 7 CD ARG A 1 -1.576 -0.422 -3.421 1.00 0.00 C ATOM 8 NE ARG A 1 -1.115 0.238 -4.676 1.00 0.00 N ATOM 9 CZ ARG A 1 -1.330 -0.344 -5.817 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.617 -1.384 -6.120 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.244 0.137 -6.599 1.00 0.00 N ATOM 0 H1 ARG A 1 0.989 1.594 -0.454 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.556 1.922 -1.021 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.233 2.003 -2.083 1.00 0.00 H new ATOM 0 HA ARG A 1 1.613 -0.573 -0.737 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.074 0.216 -3.641 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.917 -1.388 -2.953 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.870 -0.521 -1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.726 1.069 -2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.574 -1.506 -3.536 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.599 -0.128 -3.188 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.636 1.138 -4.639 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.091 -1.725 -5.469 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.764 -1.862 -7.009 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.779 0.958 -6.314 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.429 -0.305 -7.500 1.00 0.00 H new ATOM 27 N SER A 2 3.514 -1.058 -2.952 1.00 0.00 N ATOM 28 CA SER A 2 4.899 -1.344 -3.467 1.00 0.00 C ATOM 29 C SER A 2 5.919 -1.359 -2.318 1.00 0.00 C ATOM 30 O SER A 2 7.017 -0.839 -2.402 1.00 0.00 O ATOM 31 CB SER A 2 5.268 -0.262 -4.549 1.00 0.00 C ATOM 32 OG SER A 2 5.104 1.035 -3.983 1.00 0.00 O ATOM 0 H SER A 2 2.788 -1.644 -3.364 1.00 0.00 H new ATOM 0 HA SER A 2 4.924 -2.332 -3.926 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.296 -0.399 -4.883 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.630 -0.374 -5.426 1.00 0.00 H new ATOM 0 HG SER A 2 5.141 0.972 -3.006 1.00 0.00 H new ATOM 38 N CYS A 3 5.503 -1.991 -1.255 1.00 0.00 N ATOM 39 CA CYS A 3 6.366 -2.092 -0.062 1.00 0.00 C ATOM 40 C CYS A 3 7.400 -3.210 -0.328 1.00 0.00 C ATOM 41 O CYS A 3 7.107 -4.390 -0.316 1.00 0.00 O ATOM 42 CB CYS A 3 5.433 -2.391 1.138 1.00 0.00 C ATOM 43 SG CYS A 3 3.994 -1.308 1.371 1.00 0.00 S ATOM 0 H CYS A 3 4.593 -2.443 -1.169 1.00 0.00 H new ATOM 0 HA CYS A 3 6.923 -1.181 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.071 -3.414 1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.033 -2.354 2.048 1.00 0.00 H new ATOM 48 N ILE A 4 8.596 -2.759 -0.584 1.00 0.00 N ATOM 49 CA ILE A 4 9.770 -3.638 -0.870 1.00 0.00 C ATOM 50 C ILE A 4 10.865 -3.152 0.073 1.00 0.00 C ATOM 51 O ILE A 4 10.607 -2.370 0.970 1.00 0.00 O ATOM 52 CB ILE A 4 10.193 -3.475 -2.379 1.00 0.00 C ATOM 53 CG1 ILE A 4 10.603 -1.993 -2.687 1.00 0.00 C ATOM 54 CG2 ILE A 4 8.987 -3.865 -3.268 1.00 0.00 C ATOM 55 CD1 ILE A 4 11.186 -1.860 -4.118 1.00 0.00 C ATOM 0 H ILE A 4 8.819 -1.764 -0.608 1.00 0.00 H new ATOM 0 HA ILE A 4 9.560 -4.696 -0.715 1.00 0.00 H new ATOM 0 HB ILE A 4 11.050 -4.118 -2.583 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.734 -1.343 -2.583 1.00 0.00 H new ATOM 0 HG13 ILE A 4 11.341 -1.658 -1.958 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.260 -3.759 -4.318 1.00 0.00 H new ATOM 0 HG22 ILE A 4 8.707 -4.899 -3.069 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.144 -3.212 -3.044 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.461 -0.822 -4.304 1.00 0.00 H new ATOM 0 HD12 ILE A 4 12.069 -2.492 -4.211 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.438 -2.173 -4.846 1.00 0.00 H new ATOM 67 N ASP A 5 12.059 -3.621 -0.143 1.00 0.00 N ATOM 68 CA ASP A 5 13.177 -3.197 0.729 1.00 0.00 C ATOM 69 C ASP A 5 14.473 -2.757 0.066 1.00 0.00 C ATOM 70 O ASP A 5 14.772 -3.151 -1.044 1.00 0.00 O ATOM 71 CB ASP A 5 13.522 -4.312 1.613 1.00 0.00 C ATOM 72 CG ASP A 5 14.186 -5.452 0.805 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.483 -6.079 0.030 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.376 -5.624 1.012 1.00 0.00 O ATOM 0 H ASP A 5 12.306 -4.277 -0.884 1.00 0.00 H new ATOM 0 HA ASP A 5 12.787 -2.307 1.223 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.199 -3.969 2.395 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.625 -4.683 2.109 1.00 0.00 H new ATOM 79 N THR A 6 15.182 -1.951 0.803 1.00 0.00 N ATOM 80 CA THR A 6 16.502 -1.446 0.300 1.00 0.00 C ATOM 81 C THR A 6 17.502 -2.506 0.833 1.00 0.00 C ATOM 82 O THR A 6 18.501 -2.847 0.236 1.00 0.00 O ATOM 83 CB THR A 6 16.783 -0.068 0.907 1.00 0.00 C ATOM 84 OG1 THR A 6 15.603 0.661 0.605 1.00 0.00 O ATOM 85 CG2 THR A 6 17.893 0.683 0.155 1.00 0.00 C ATOM 0 H THR A 6 14.912 -1.617 1.728 1.00 0.00 H new ATOM 0 HA THR A 6 16.554 -1.325 -0.782 1.00 0.00 H new ATOM 0 HB THR A 6 17.062 -0.166 1.956 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.682 1.572 0.958 1.00 0.00 H new ATOM 0 HG21 THR A 6 18.056 1.654 0.622 1.00 0.00 H new ATOM 0 HG22 THR A 6 18.815 0.103 0.193 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.596 0.826 -0.884 1.00 0.00 H new ATOM 93 N ILE A 7 17.142 -2.977 1.998 1.00 0.00 N ATOM 94 CA ILE A 7 17.856 -4.010 2.803 1.00 0.00 C ATOM 95 C ILE A 7 16.667 -4.649 3.550 1.00 0.00 C ATOM 96 O ILE A 7 15.764 -3.902 3.873 1.00 0.00 O ATOM 97 CB ILE A 7 18.867 -3.334 3.775 1.00 0.00 C ATOM 98 CG1 ILE A 7 18.180 -2.413 4.772 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.853 -2.465 2.979 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.686 -3.168 6.017 1.00 0.00 C ATOM 0 H ILE A 7 16.296 -2.649 2.463 1.00 0.00 H new ATOM 0 HA ILE A 7 18.455 -4.722 2.235 1.00 0.00 H new ATOM 0 HB ILE A 7 19.370 -4.141 4.308 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.873 -1.629 5.076 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.336 -1.922 4.288 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.558 -1.994 3.664 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.397 -3.089 2.270 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.304 -1.695 2.438 1.00 0.00 H new ATOM 0 HD11 ILE A 7 17.203 -2.468 6.699 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.972 -3.935 5.718 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.533 -3.637 6.518 1.00 0.00 H new ATOM 112 N PRO A 8 16.619 -5.934 3.812 1.00 0.00 N ATOM 113 CA PRO A 8 15.526 -6.536 4.599 1.00 0.00 C ATOM 114 C PRO A 8 16.123 -6.842 5.977 1.00 0.00 C ATOM 115 O PRO A 8 16.831 -6.096 6.622 1.00 0.00 O ATOM 116 CB PRO A 8 15.216 -7.723 3.725 1.00 0.00 C ATOM 117 CG PRO A 8 16.643 -8.307 3.469 1.00 0.00 C ATOM 118 CD PRO A 8 17.551 -7.023 3.398 1.00 0.00 C ATOM 0 HA PRO A 8 14.620 -5.968 4.809 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.564 -8.440 4.224 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.720 -7.432 2.799 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.954 -8.976 4.271 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.683 -8.880 2.543 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.409 -7.097 4.067 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.943 -6.860 2.394 1.00 0.00 H new ATOM 126 N LYS A 9 15.757 -8.039 6.306 1.00 0.00 N ATOM 127 CA LYS A 9 16.075 -8.822 7.521 1.00 0.00 C ATOM 128 C LYS A 9 17.485 -8.470 7.994 1.00 0.00 C ATOM 129 O LYS A 9 17.795 -8.411 9.166 1.00 0.00 O ATOM 130 CB LYS A 9 15.994 -10.263 7.071 1.00 0.00 C ATOM 131 CG LYS A 9 16.068 -11.303 8.219 1.00 0.00 C ATOM 132 CD LYS A 9 14.654 -11.743 8.670 1.00 0.00 C ATOM 133 CE LYS A 9 13.882 -10.570 9.279 1.00 0.00 C ATOM 134 NZ LYS A 9 12.571 -11.052 9.784 1.00 0.00 N ATOM 0 H LYS A 9 15.160 -8.577 5.678 1.00 0.00 H new ATOM 0 HA LYS A 9 15.401 -8.622 8.354 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.061 -10.408 6.527 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.806 -10.457 6.370 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.634 -12.174 7.888 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.606 -10.876 9.066 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.104 -12.141 7.817 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.736 -12.548 9.401 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.456 -10.125 10.092 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.732 -9.791 8.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.045 -10.256 10.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.024 -11.457 8.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.725 -11.781 10.510 1.00 0.00 H new ATOM 148 N SER A 10 18.294 -8.237 7.001 1.00 0.00 N ATOM 149 CA SER A 10 19.722 -7.891 7.243 1.00 0.00 C ATOM 150 C SER A 10 19.963 -6.852 8.328 1.00 0.00 C ATOM 151 O SER A 10 20.965 -6.914 9.013 1.00 0.00 O ATOM 152 CB SER A 10 20.276 -7.449 5.894 1.00 0.00 C ATOM 153 OG SER A 10 19.773 -8.473 5.032 1.00 0.00 O ATOM 0 H SER A 10 18.023 -8.272 6.018 1.00 0.00 H new ATOM 0 HA SER A 10 20.238 -8.766 7.638 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.919 -6.460 5.608 1.00 0.00 H new ATOM 0 HB3 SER A 10 21.365 -7.408 5.891 1.00 0.00 H new ATOM 0 HG SER A 10 20.191 -8.392 4.149 1.00 0.00 H new ATOM 159 N ARG A 11 19.060 -5.929 8.447 1.00 0.00 N ATOM 160 CA ARG A 11 19.196 -4.877 9.481 1.00 0.00 C ATOM 161 C ARG A 11 17.757 -4.727 9.952 1.00 0.00 C ATOM 162 O ARG A 11 17.304 -3.645 10.249 1.00 0.00 O ATOM 163 CB ARG A 11 19.713 -3.594 8.831 1.00 0.00 C ATOM 164 CG ARG A 11 20.982 -3.872 7.995 1.00 0.00 C ATOM 165 CD ARG A 11 21.293 -2.655 7.112 1.00 0.00 C ATOM 166 NE ARG A 11 21.570 -1.451 7.963 1.00 0.00 N ATOM 167 CZ ARG A 11 21.600 -0.288 7.381 1.00 0.00 C ATOM 168 NH1 ARG A 11 22.468 -0.140 6.429 1.00 0.00 N ATOM 169 NH2 ARG A 11 20.787 0.657 7.753 1.00 0.00 N ATOM 0 H ARG A 11 18.225 -5.857 7.866 1.00 0.00 H new ATOM 0 HA ARG A 11 19.891 -5.103 10.290 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.939 -3.167 8.193 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.935 -2.855 9.601 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.825 -4.081 8.653 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.835 -4.756 7.375 1.00 0.00 H new ATOM 0 HD2 ARG A 11 22.155 -2.867 6.479 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.452 -2.454 6.449 1.00 0.00 H new ATOM 0 HE ARG A 11 21.730 -1.541 8.966 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.081 -0.914 6.173 1.00 0.00 H new ATOM 0 HH12 ARG A 11 22.538 0.750 5.936 1.00 0.00 H new ATOM 0 HH21 ARG A 11 20.120 0.489 8.506 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.817 1.566 7.292 1.00 0.00 H new ATOM 183 N CYS A 12 17.082 -5.842 9.996 1.00 0.00 N ATOM 184 CA CYS A 12 15.669 -5.881 10.423 1.00 0.00 C ATOM 185 C CYS A 12 15.386 -7.151 11.198 1.00 0.00 C ATOM 186 O CYS A 12 15.554 -8.241 10.690 1.00 0.00 O ATOM 187 CB CYS A 12 14.774 -5.880 9.253 1.00 0.00 C ATOM 188 SG CYS A 12 14.009 -4.305 8.781 1.00 0.00 S ATOM 0 H CYS A 12 17.470 -6.751 9.745 1.00 0.00 H new ATOM 0 HA CYS A 12 15.493 -5.002 11.043 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.340 -6.248 8.397 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.976 -6.598 9.440 1.00 0.00 H new ATOM 193 N THR A 13 14.952 -6.968 12.399 1.00 0.00 N ATOM 194 CA THR A 13 14.635 -8.130 13.259 1.00 0.00 C ATOM 195 C THR A 13 13.366 -7.724 13.983 1.00 0.00 C ATOM 196 O THR A 13 13.011 -6.569 13.918 1.00 0.00 O ATOM 197 CB THR A 13 15.864 -8.311 14.151 1.00 0.00 C ATOM 198 OG1 THR A 13 15.945 -7.109 14.919 1.00 0.00 O ATOM 199 CG2 THR A 13 17.109 -8.239 13.228 1.00 0.00 C ATOM 0 H THR A 13 14.800 -6.056 12.830 1.00 0.00 H new ATOM 0 HA THR A 13 14.450 -9.086 12.769 1.00 0.00 H new ATOM 0 HB THR A 13 15.813 -9.229 14.736 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.717 -7.157 15.521 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.012 -8.364 13.825 1.00 0.00 H new ATOM 0 HG22 THR A 13 17.055 -9.032 12.482 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.136 -7.271 12.728 1.00 0.00 H new ATOM 207 N ALA A 14 12.692 -8.603 14.669 1.00 0.00 N ATOM 208 CA ALA A 14 11.434 -8.168 15.363 1.00 0.00 C ATOM 209 C ALA A 14 11.653 -6.950 16.254 1.00 0.00 C ATOM 210 O ALA A 14 10.710 -6.332 16.705 1.00 0.00 O ATOM 211 CB ALA A 14 10.899 -9.346 16.201 1.00 0.00 C ATOM 0 H ALA A 14 12.945 -9.585 14.782 1.00 0.00 H new ATOM 0 HA ALA A 14 10.709 -7.876 14.603 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.984 -9.044 16.711 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.687 -10.191 15.546 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.647 -9.637 16.939 1.00 0.00 H new ATOM 217 N PHE A 15 12.900 -6.648 16.478 1.00 0.00 N ATOM 218 CA PHE A 15 13.256 -5.486 17.314 1.00 0.00 C ATOM 219 C PHE A 15 13.386 -4.311 16.338 1.00 0.00 C ATOM 220 O PHE A 15 12.671 -3.334 16.441 1.00 0.00 O ATOM 221 CB PHE A 15 14.597 -5.779 18.032 1.00 0.00 C ATOM 222 CG PHE A 15 14.998 -4.596 18.931 1.00 0.00 C ATOM 223 CD1 PHE A 15 15.546 -3.445 18.391 1.00 0.00 C ATOM 224 CD2 PHE A 15 14.813 -4.667 20.299 1.00 0.00 C ATOM 225 CE1 PHE A 15 15.901 -2.388 19.203 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.169 -3.611 21.112 1.00 0.00 C ATOM 227 CZ PHE A 15 15.712 -2.471 20.565 1.00 0.00 C ATOM 0 H PHE A 15 13.695 -7.170 16.108 1.00 0.00 H new ATOM 0 HA PHE A 15 12.517 -5.267 18.085 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.505 -6.684 18.632 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.378 -5.964 17.295 1.00 0.00 H new ATOM 0 HD1 PHE A 15 15.697 -3.374 17.324 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.386 -5.558 20.735 1.00 0.00 H new ATOM 0 HE1 PHE A 15 16.327 -1.495 18.771 1.00 0.00 H new ATOM 0 HE2 PHE A 15 15.021 -3.679 22.180 1.00 0.00 H new ATOM 0 HZ PHE A 15 15.989 -1.644 21.202 1.00 0.00 H new ATOM 237 N GLN A 16 14.266 -4.410 15.374 1.00 0.00 N ATOM 238 CA GLN A 16 14.381 -3.232 14.448 1.00 0.00 C ATOM 239 C GLN A 16 13.164 -3.093 13.524 1.00 0.00 C ATOM 240 O GLN A 16 12.990 -2.069 12.894 1.00 0.00 O ATOM 241 CB GLN A 16 15.714 -3.371 13.620 1.00 0.00 C ATOM 242 CG GLN A 16 16.878 -3.516 14.646 1.00 0.00 C ATOM 243 CD GLN A 16 18.272 -3.134 14.113 1.00 0.00 C ATOM 244 OE1 GLN A 16 18.524 -2.979 12.938 1.00 0.00 O ATOM 245 NE2 GLN A 16 19.241 -2.970 14.968 1.00 0.00 N ATOM 0 H GLN A 16 14.879 -5.204 15.189 1.00 0.00 H new ATOM 0 HA GLN A 16 14.408 -2.320 15.045 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.670 -4.239 12.962 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.866 -2.498 12.986 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.656 -2.895 15.514 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.909 -4.549 14.992 1.00 0.00 H new ATOM 0 HE21 GLN A 16 19.067 -3.092 15.966 1.00 0.00 H new ATOM 0 HE22 GLN A 16 20.174 -2.720 14.640 1.00 0.00 H new ATOM 254 N CYS A 17 12.340 -4.103 13.470 1.00 0.00 N ATOM 255 CA CYS A 17 11.133 -4.063 12.595 1.00 0.00 C ATOM 256 C CYS A 17 9.916 -3.504 13.339 1.00 0.00 C ATOM 257 O CYS A 17 9.152 -2.760 12.764 1.00 0.00 O ATOM 258 CB CYS A 17 10.892 -5.507 12.092 1.00 0.00 C ATOM 259 SG CYS A 17 12.306 -6.216 11.207 1.00 0.00 S ATOM 0 H CYS A 17 12.453 -4.966 14.002 1.00 0.00 H new ATOM 0 HA CYS A 17 11.292 -3.392 11.751 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.651 -6.143 12.944 1.00 0.00 H new ATOM 0 HB3 CYS A 17 10.023 -5.513 11.434 1.00 0.00 H new ATOM 264 N LYS A 18 9.738 -3.843 14.589 1.00 0.00 N ATOM 265 CA LYS A 18 8.560 -3.317 15.334 1.00 0.00 C ATOM 266 C LYS A 18 8.888 -2.034 16.099 1.00 0.00 C ATOM 267 O LYS A 18 8.027 -1.245 16.429 1.00 0.00 O ATOM 268 CB LYS A 18 8.112 -4.423 16.277 1.00 0.00 C ATOM 269 CG LYS A 18 7.502 -5.592 15.458 1.00 0.00 C ATOM 270 CD LYS A 18 7.134 -6.780 16.393 1.00 0.00 C ATOM 271 CE LYS A 18 6.086 -6.380 17.462 1.00 0.00 C ATOM 272 NZ LYS A 18 4.871 -5.802 16.813 1.00 0.00 N ATOM 0 H LYS A 18 10.354 -4.457 15.122 1.00 0.00 H new ATOM 0 HA LYS A 18 7.764 -3.047 14.640 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.959 -4.780 16.863 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.376 -4.037 16.982 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.613 -5.248 14.930 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.213 -5.924 14.702 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.744 -7.604 15.795 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.035 -7.143 16.888 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.809 -7.253 18.053 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.519 -5.653 18.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.105 -5.728 17.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.093 -4.856 16.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.568 -6.419 16.032 1.00 0.00 H new ATOM 286 N HIS A 19 10.145 -1.860 16.396 1.00 0.00 N ATOM 287 CA HIS A 19 10.596 -0.662 17.130 1.00 0.00 C ATOM 288 C HIS A 19 11.085 0.447 16.207 1.00 0.00 C ATOM 289 O HIS A 19 10.689 1.587 16.357 1.00 0.00 O ATOM 290 CB HIS A 19 11.709 -1.091 18.055 1.00 0.00 C ATOM 291 CG HIS A 19 11.311 -2.242 18.888 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.149 -2.746 18.832 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.001 -2.987 19.815 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.102 -3.724 19.645 1.00 0.00 C ATOM 295 NE2 HIS A 19 11.220 -3.931 20.291 1.00 0.00 N ATOM 0 H HIS A 19 10.888 -2.515 16.153 1.00 0.00 H new ATOM 0 HA HIS A 19 9.751 -0.249 17.681 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.589 -1.353 17.468 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.991 -0.257 18.697 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.027 -2.822 20.107 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.219 -4.328 19.788 1.00 0.00 H new ATOM 0 HE2 HIS A 19 11.432 -4.645 20.988 1.00 0.00 H new ATOM 303 N SER A 20 11.928 0.137 15.256 1.00 0.00 N ATOM 304 CA SER A 20 12.408 1.223 14.372 1.00 0.00 C ATOM 305 C SER A 20 11.413 1.369 13.239 1.00 0.00 C ATOM 306 O SER A 20 11.573 0.817 12.175 1.00 0.00 O ATOM 307 CB SER A 20 13.812 0.797 13.940 1.00 0.00 C ATOM 308 OG SER A 20 14.455 0.530 15.182 1.00 0.00 O ATOM 0 H SER A 20 12.293 -0.796 15.061 1.00 0.00 H new ATOM 0 HA SER A 20 12.476 2.206 14.837 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.788 -0.084 13.299 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.320 1.584 13.382 1.00 0.00 H new ATOM 0 HG SER A 20 15.377 0.242 15.018 1.00 0.00 H new ATOM 314 N MET A 21 10.384 2.120 13.492 1.00 0.00 N ATOM 315 CA MET A 21 9.334 2.341 12.458 1.00 0.00 C ATOM 316 C MET A 21 9.959 2.566 11.089 1.00 0.00 C ATOM 317 O MET A 21 9.640 1.815 10.199 1.00 0.00 O ATOM 318 CB MET A 21 8.505 3.538 12.910 1.00 0.00 C ATOM 319 CG MET A 21 7.749 3.131 14.191 1.00 0.00 C ATOM 320 SD MET A 21 7.360 4.468 15.341 1.00 0.00 S ATOM 321 CE MET A 21 8.971 4.499 16.170 1.00 0.00 C ATOM 0 H MET A 21 10.221 2.597 14.379 1.00 0.00 H new ATOM 0 HA MET A 21 8.695 1.464 12.357 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.148 4.397 13.102 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.803 3.833 12.130 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.817 2.646 13.900 1.00 0.00 H new ATOM 0 HG3 MET A 21 8.344 2.386 14.719 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.012 5.347 16.854 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.110 3.574 16.730 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.761 4.595 15.426 1.00 0.00 H new ATOM 331 N LYS A 22 10.819 3.537 10.912 1.00 0.00 N ATOM 332 CA LYS A 22 11.402 3.711 9.530 1.00 0.00 C ATOM 333 C LYS A 22 11.992 2.415 8.958 1.00 0.00 C ATOM 334 O LYS A 22 12.053 2.207 7.760 1.00 0.00 O ATOM 335 CB LYS A 22 12.557 4.747 9.502 1.00 0.00 C ATOM 336 CG LYS A 22 12.096 6.205 9.697 1.00 0.00 C ATOM 337 CD LYS A 22 13.297 7.110 9.289 1.00 0.00 C ATOM 338 CE LYS A 22 12.899 8.597 9.335 1.00 0.00 C ATOM 339 NZ LYS A 22 12.630 9.024 10.738 1.00 0.00 N ATOM 0 H LYS A 22 11.137 4.195 11.624 1.00 0.00 H new ATOM 0 HA LYS A 22 10.554 4.044 8.931 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.275 4.496 10.283 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.081 4.667 8.549 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.222 6.421 9.082 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.809 6.385 10.733 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.137 6.932 9.960 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.631 6.849 8.285 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.697 9.206 8.910 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.012 8.761 8.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.446 10.047 10.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.800 8.515 11.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.456 8.808 11.331 1.00 0.00 H new ATOM 353 N TYR A 23 12.414 1.552 9.826 1.00 0.00 N ATOM 354 CA TYR A 23 13.007 0.280 9.348 1.00 0.00 C ATOM 355 C TYR A 23 11.937 -0.610 8.771 1.00 0.00 C ATOM 356 O TYR A 23 12.224 -1.328 7.840 1.00 0.00 O ATOM 357 CB TYR A 23 13.739 -0.381 10.532 1.00 0.00 C ATOM 358 CG TYR A 23 15.221 0.007 10.437 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.624 1.332 10.416 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.175 -0.977 10.362 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.963 1.652 10.320 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.512 -0.657 10.267 1.00 0.00 C ATOM 363 CZ TYR A 23 17.911 0.658 10.245 1.00 0.00 C ATOM 364 OH TYR A 23 19.248 0.978 10.152 1.00 0.00 O ATOM 0 H TYR A 23 12.376 1.668 10.839 1.00 0.00 H new ATOM 0 HA TYR A 23 13.725 0.463 8.548 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.316 -0.046 11.479 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.624 -1.464 10.497 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.887 2.119 10.475 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.874 -2.014 10.378 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.268 2.688 10.304 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.250 -1.443 10.210 1.00 0.00 H new ATOM 0 HH TYR A 23 19.789 0.185 10.348 1.00 0.00 H new ATOM 374 N ARG A 24 10.746 -0.565 9.288 1.00 0.00 N ATOM 375 CA ARG A 24 9.666 -1.428 8.740 1.00 0.00 C ATOM 376 C ARG A 24 8.911 -0.600 7.659 1.00 0.00 C ATOM 377 O ARG A 24 8.542 -1.098 6.615 1.00 0.00 O ATOM 378 CB ARG A 24 8.791 -1.812 9.972 1.00 0.00 C ATOM 379 CG ARG A 24 7.695 -0.797 10.393 1.00 0.00 C ATOM 380 CD ARG A 24 6.295 -1.170 9.850 1.00 0.00 C ATOM 381 NE ARG A 24 5.419 -1.132 11.042 1.00 0.00 N ATOM 382 CZ ARG A 24 4.687 -0.103 11.337 1.00 0.00 C ATOM 383 NH1 ARG A 24 3.806 0.321 10.489 1.00 0.00 N ATOM 384 NH2 ARG A 24 4.899 0.441 12.491 1.00 0.00 N ATOM 0 H ARG A 24 10.472 0.033 10.068 1.00 0.00 H new ATOM 0 HA ARG A 24 10.003 -2.341 8.250 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.308 -2.766 9.762 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.453 -1.970 10.823 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.655 -0.742 11.481 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.967 0.195 10.033 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.962 -0.464 9.089 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.297 -2.158 9.389 1.00 0.00 H new ATOM 0 HE ARG A 24 5.390 -1.947 11.655 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.690 -0.154 9.594 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.228 1.130 10.716 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.611 0.057 13.113 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.354 1.254 12.780 1.00 0.00 H new ATOM 398 N LEU A 25 8.723 0.653 7.971 1.00 0.00 N ATOM 399 CA LEU A 25 8.030 1.670 7.133 1.00 0.00 C ATOM 400 C LEU A 25 8.928 2.329 6.085 1.00 0.00 C ATOM 401 O LEU A 25 8.496 3.239 5.404 1.00 0.00 O ATOM 402 CB LEU A 25 7.482 2.733 8.087 1.00 0.00 C ATOM 403 CG LEU A 25 6.056 2.398 8.583 1.00 0.00 C ATOM 404 CD1 LEU A 25 5.907 2.841 10.050 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.035 3.190 7.746 1.00 0.00 C ATOM 0 H LEU A 25 9.055 1.040 8.854 1.00 0.00 H new ATOM 0 HA LEU A 25 7.245 1.169 6.566 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.149 2.828 8.944 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.471 3.699 7.583 1.00 0.00 H new ATOM 0 HG LEU A 25 5.885 1.325 8.490 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.902 2.605 10.401 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.638 2.316 10.665 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.075 3.915 10.124 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.026 2.960 8.089 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.222 4.258 7.859 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.133 2.914 6.696 1.00 0.00 H new ATOM 417 N SER A 26 10.152 1.894 5.978 1.00 0.00 N ATOM 418 CA SER A 26 11.039 2.532 4.954 1.00 0.00 C ATOM 419 C SER A 26 12.084 1.546 4.425 1.00 0.00 C ATOM 420 O SER A 26 12.156 1.329 3.230 1.00 0.00 O ATOM 421 CB SER A 26 11.725 3.774 5.606 1.00 0.00 C ATOM 422 OG SER A 26 11.820 4.748 4.572 1.00 0.00 O ATOM 0 H SER A 26 10.571 1.148 6.534 1.00 0.00 H new ATOM 0 HA SER A 26 10.440 2.843 4.098 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.139 4.149 6.445 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.711 3.518 5.995 1.00 0.00 H new ATOM 0 HG SER A 26 12.244 5.558 4.924 1.00 0.00 H new ATOM 428 N PHE A 27 12.877 0.948 5.277 1.00 0.00 N ATOM 429 CA PHE A 27 13.899 -0.012 4.737 1.00 0.00 C ATOM 430 C PHE A 27 13.317 -1.378 4.334 1.00 0.00 C ATOM 431 O PHE A 27 13.487 -1.795 3.209 1.00 0.00 O ATOM 432 CB PHE A 27 15.029 -0.268 5.783 1.00 0.00 C ATOM 433 CG PHE A 27 15.809 1.019 6.165 1.00 0.00 C ATOM 434 CD1 PHE A 27 15.209 2.090 6.809 1.00 0.00 C ATOM 435 CD2 PHE A 27 17.154 1.120 5.865 1.00 0.00 C ATOM 436 CE1 PHE A 27 15.927 3.221 7.141 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.878 2.249 6.194 1.00 0.00 C ATOM 438 CZ PHE A 27 17.265 3.303 6.833 1.00 0.00 C ATOM 0 H PHE A 27 12.868 1.073 6.289 1.00 0.00 H new ATOM 0 HA PHE A 27 14.290 0.470 3.841 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.592 -0.701 6.683 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.727 -1.003 5.382 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.159 2.038 7.056 1.00 0.00 H new ATOM 0 HD2 PHE A 27 17.648 0.301 5.364 1.00 0.00 H new ATOM 0 HE1 PHE A 27 15.438 4.042 7.643 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.928 2.305 5.949 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.830 4.187 7.090 1.00 0.00 H new ATOM 448 N CYS A 28 12.658 -2.032 5.254 1.00 0.00 N ATOM 449 CA CYS A 28 12.038 -3.368 5.034 1.00 0.00 C ATOM 450 C CYS A 28 10.549 -3.462 4.719 1.00 0.00 C ATOM 451 O CYS A 28 9.846 -4.350 5.188 1.00 0.00 O ATOM 452 CB CYS A 28 12.314 -4.148 6.254 1.00 0.00 C ATOM 453 SG CYS A 28 14.049 -4.244 6.760 1.00 0.00 S ATOM 0 H CYS A 28 12.519 -1.671 6.198 1.00 0.00 H new ATOM 0 HA CYS A 28 12.486 -3.736 4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.740 -3.717 7.074 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.943 -5.162 6.104 1.00 0.00 H new ATOM 458 N ARG A 29 10.090 -2.561 3.916 1.00 0.00 N ATOM 459 CA ARG A 29 8.647 -2.565 3.533 1.00 0.00 C ATOM 460 C ARG A 29 8.375 -3.912 2.825 1.00 0.00 C ATOM 461 O ARG A 29 7.256 -4.286 2.562 1.00 0.00 O ATOM 462 CB ARG A 29 8.423 -1.339 2.619 1.00 0.00 C ATOM 463 CG ARG A 29 9.409 -0.182 2.967 1.00 0.00 C ATOM 464 CD ARG A 29 8.952 1.078 2.280 1.00 0.00 C ATOM 465 NE ARG A 29 7.662 1.439 2.920 1.00 0.00 N ATOM 466 CZ ARG A 29 6.985 2.428 2.441 1.00 0.00 C ATOM 467 NH1 ARG A 29 6.458 2.281 1.266 1.00 0.00 N ATOM 468 NH2 ARG A 29 6.886 3.490 3.170 1.00 0.00 N ATOM 0 H ARG A 29 10.647 -1.814 3.501 1.00 0.00 H new ATOM 0 HA ARG A 29 7.961 -2.485 4.376 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.555 -1.631 1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.396 -0.988 2.724 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.445 -0.030 4.046 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.419 -0.440 2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.685 1.876 2.398 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.826 0.917 1.209 1.00 0.00 H new ATOM 0 HE ARG A 29 7.317 0.915 3.724 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.586 1.407 0.755 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.915 3.039 0.852 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.334 3.524 4.086 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.360 4.295 2.830 1.00 0.00 H new ATOM 482 N LYS A 30 9.422 -4.631 2.533 1.00 0.00 N ATOM 483 CA LYS A 30 9.268 -5.944 1.858 1.00 0.00 C ATOM 484 C LYS A 30 8.540 -6.926 2.751 1.00 0.00 C ATOM 485 O LYS A 30 7.939 -7.842 2.224 1.00 0.00 O ATOM 486 CB LYS A 30 10.657 -6.505 1.495 1.00 0.00 C ATOM 487 CG LYS A 30 11.640 -6.570 2.714 1.00 0.00 C ATOM 488 CD LYS A 30 11.503 -7.762 3.669 1.00 0.00 C ATOM 489 CE LYS A 30 11.693 -9.109 2.935 1.00 0.00 C ATOM 490 NZ LYS A 30 11.512 -10.243 3.893 1.00 0.00 N ATOM 0 H LYS A 30 10.384 -4.361 2.736 1.00 0.00 H new ATOM 0 HA LYS A 30 8.681 -5.800 0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.539 -7.506 1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.098 -5.885 0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.659 -6.565 2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.516 -5.657 3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.241 -7.675 4.467 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.520 -7.740 4.140 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.975 -9.193 2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.687 -9.153 2.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.415 -10.746 4.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.199 -9.873 4.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.796 -10.900 3.522 1.00 0.00 H new ATOM 504 N THR A 31 8.599 -6.745 4.051 1.00 0.00 N ATOM 505 CA THR A 31 7.863 -7.741 4.918 1.00 0.00 C ATOM 506 C THR A 31 8.006 -7.461 6.389 1.00 0.00 C ATOM 507 O THR A 31 7.078 -7.662 7.143 1.00 0.00 O ATOM 508 CB THR A 31 8.365 -9.223 4.625 1.00 0.00 C ATOM 509 OG1 THR A 31 7.386 -9.828 3.796 1.00 0.00 O ATOM 510 CG2 THR A 31 8.416 -10.194 5.832 1.00 0.00 C ATOM 0 H THR A 31 9.094 -5.996 4.535 1.00 0.00 H new ATOM 0 HA THR A 31 6.809 -7.640 4.659 1.00 0.00 H new ATOM 0 HB THR A 31 9.374 -9.096 4.233 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.176 -9.231 3.048 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.774 -11.169 5.500 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.092 -9.798 6.589 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.418 -10.299 6.257 1.00 0.00 H new ATOM 518 N CYS A 32 9.160 -7.002 6.791 1.00 0.00 N ATOM 519 CA CYS A 32 9.296 -6.732 8.260 1.00 0.00 C ATOM 520 C CYS A 32 8.360 -5.624 8.637 1.00 0.00 C ATOM 521 O CYS A 32 7.866 -5.573 9.749 1.00 0.00 O ATOM 522 CB CYS A 32 10.690 -6.279 8.621 1.00 0.00 C ATOM 523 SG CYS A 32 11.596 -7.394 9.723 1.00 0.00 S ATOM 0 H CYS A 32 9.975 -6.809 6.209 1.00 0.00 H new ATOM 0 HA CYS A 32 9.071 -7.659 8.787 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.264 -6.154 7.703 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.626 -5.299 9.093 1.00 0.00 H new ATOM 528 N GLY A 33 8.172 -4.780 7.659 1.00 0.00 N ATOM 529 CA GLY A 33 7.281 -3.645 7.915 1.00 0.00 C ATOM 530 C GLY A 33 6.129 -3.429 6.985 1.00 0.00 C ATOM 531 O GLY A 33 5.031 -3.169 7.425 1.00 0.00 O ATOM 0 H GLY A 33 8.587 -4.833 6.729 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.880 -3.757 8.922 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.886 -2.739 7.912 1.00 0.00 H new ATOM 535 N THR A 34 6.420 -3.543 5.728 1.00 0.00 N ATOM 536 CA THR A 34 5.381 -3.364 4.683 1.00 0.00 C ATOM 537 C THR A 34 4.472 -2.157 4.868 1.00 0.00 C ATOM 538 O THR A 34 3.257 -2.254 4.855 1.00 0.00 O ATOM 539 CB THR A 34 4.647 -4.727 4.644 1.00 0.00 C ATOM 540 OG1 THR A 34 3.559 -4.648 3.732 1.00 0.00 O ATOM 541 CG2 THR A 34 4.013 -5.194 5.984 1.00 0.00 C ATOM 0 H THR A 34 7.351 -3.757 5.371 1.00 0.00 H new ATOM 0 HA THR A 34 5.827 -3.114 3.721 1.00 0.00 H new ATOM 0 HB THR A 34 5.428 -5.436 4.369 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.059 -3.820 3.890 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.526 -6.159 5.840 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.791 -5.290 6.741 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.276 -4.461 6.313 1.00 0.00 H new ATOM 549 N CYS A 35 5.181 -1.068 5.010 1.00 0.00 N ATOM 550 CA CYS A 35 4.628 0.274 5.200 1.00 0.00 C ATOM 551 C CYS A 35 3.792 0.479 6.493 1.00 0.00 C ATOM 552 O CYS A 35 4.135 -0.135 7.496 1.00 0.00 O ATOM 553 CB CYS A 35 3.850 0.532 3.907 1.00 0.00 C ATOM 554 SG CYS A 35 4.649 0.372 2.287 1.00 0.00 S ATOM 555 OXT CYS A 35 2.851 1.254 6.420 1.00 0.00 O ATOM 0 H CYS A 35 6.201 -1.078 4.998 1.00 0.00 H new ATOM 0 HA CYS A 35 5.420 1.004 5.368 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.995 -0.144 3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.455 1.546 3.969 1.00 0.00 H new TER 560 CYS A 35