USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=12 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 Set 1.1: A 16 GLN : amide:sc= -0.0289 K(o=0.41,f=-3.6!) USER MOD Set 1.2: A 20 SER OG : rot 143:sc= 0.437 USER MOD Single : A 1 ARG N :NH3+ -138:sc= 0.0597 (180deg=-0.113) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -178:sc= 0.685 USER MOD Single : A 9 LYS NZ :NH3+ 141:sc= -0.442 (180deg=-1.89!) USER MOD Single : A 10 SER OG : rot 180:sc= -0.791 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.000878 USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0122) USER MOD Single : A 19 HIS : no HD1:sc= -2.55! C(o=-2.6!,f=-4.1!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 120:sc= 0.707 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 62:sc= 1.19 USER MOD Single : A 34 THR OG1 : rot 94:sc= 0.345 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.423 -1.592 -1.366 1.00 0.00 N ATOM 2 CA ARG A 1 1.409 -1.527 -2.859 1.00 0.00 C ATOM 3 C ARG A 1 2.498 -2.374 -3.521 1.00 0.00 C ATOM 4 O ARG A 1 2.349 -2.743 -4.670 1.00 0.00 O ATOM 5 CB ARG A 1 1.597 -0.077 -3.345 1.00 0.00 C ATOM 6 CG ARG A 1 0.362 0.780 -2.993 1.00 0.00 C ATOM 7 CD ARG A 1 0.582 2.220 -3.501 1.00 0.00 C ATOM 8 NE ARG A 1 0.920 2.162 -4.958 1.00 0.00 N ATOM 9 CZ ARG A 1 0.201 2.799 -5.833 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.064 4.054 -5.636 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.219 2.143 -6.870 1.00 0.00 N ATOM 0 H1 ARG A 1 0.448 -1.665 -1.013 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.966 -2.425 -1.060 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.866 -0.731 -0.985 1.00 0.00 H new ATOM 0 HA ARG A 1 0.436 -1.924 -3.149 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.487 0.353 -2.886 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.758 -0.067 -4.423 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.533 0.354 -3.447 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.202 0.783 -1.915 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.315 2.819 -3.344 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.387 2.700 -2.944 1.00 0.00 H new ATOM 0 HE ARG A 1 1.724 1.616 -5.268 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.291 4.526 -4.804 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.627 4.569 -6.313 1.00 0.00 H new ATOM 0 HH21 ARG A 1 0.017 1.157 -6.980 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.786 2.613 -7.576 1.00 0.00 H new ATOM 27 N SER A 2 3.555 -2.671 -2.813 1.00 0.00 N ATOM 28 CA SER A 2 4.640 -3.493 -3.432 1.00 0.00 C ATOM 29 C SER A 2 5.632 -3.837 -2.334 1.00 0.00 C ATOM 30 O SER A 2 6.134 -2.967 -1.650 1.00 0.00 O ATOM 31 CB SER A 2 5.342 -2.686 -4.544 1.00 0.00 C ATOM 32 OG SER A 2 6.168 -3.649 -5.193 1.00 0.00 O ATOM 0 H SER A 2 3.715 -2.386 -1.847 1.00 0.00 H new ATOM 0 HA SER A 2 4.230 -4.400 -3.878 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.622 -2.246 -5.234 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.931 -1.866 -4.132 1.00 0.00 H new ATOM 0 HG SER A 2 6.658 -3.220 -5.925 1.00 0.00 H new ATOM 38 N CYS A 3 5.909 -5.106 -2.226 1.00 0.00 N ATOM 39 CA CYS A 3 6.856 -5.576 -1.178 1.00 0.00 C ATOM 40 C CYS A 3 8.320 -5.332 -1.572 1.00 0.00 C ATOM 41 O CYS A 3 8.883 -6.089 -2.338 1.00 0.00 O ATOM 42 CB CYS A 3 6.640 -7.089 -0.956 1.00 0.00 C ATOM 43 SG CYS A 3 4.981 -7.742 -0.642 1.00 0.00 S ATOM 0 H CYS A 3 5.520 -5.839 -2.819 1.00 0.00 H new ATOM 0 HA CYS A 3 6.658 -5.012 -0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.027 -7.602 -1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.267 -7.384 -0.114 1.00 0.00 H new ATOM 48 N ILE A 4 8.915 -4.287 -1.044 1.00 0.00 N ATOM 49 CA ILE A 4 10.341 -3.995 -1.377 1.00 0.00 C ATOM 50 C ILE A 4 11.056 -3.332 -0.208 1.00 0.00 C ATOM 51 O ILE A 4 10.478 -2.659 0.617 1.00 0.00 O ATOM 52 CB ILE A 4 10.425 -3.054 -2.635 1.00 0.00 C ATOM 53 CG1 ILE A 4 9.789 -1.673 -2.290 1.00 0.00 C ATOM 54 CG2 ILE A 4 9.632 -3.678 -3.810 1.00 0.00 C ATOM 55 CD1 ILE A 4 9.914 -0.686 -3.473 1.00 0.00 C ATOM 0 H ILE A 4 8.475 -3.629 -0.401 1.00 0.00 H new ATOM 0 HA ILE A 4 10.830 -4.945 -1.594 1.00 0.00 H new ATOM 0 HB ILE A 4 11.471 -2.930 -2.917 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.738 -1.808 -2.036 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.279 -1.254 -1.411 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.693 -3.023 -4.679 1.00 0.00 H new ATOM 0 HG22 ILE A 4 10.056 -4.651 -4.059 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.588 -3.800 -3.520 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.461 0.267 -3.201 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.967 -0.533 -3.710 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.402 -1.095 -4.344 1.00 0.00 H new ATOM 67 N ASP A 5 12.330 -3.572 -0.197 1.00 0.00 N ATOM 68 CA ASP A 5 13.226 -3.037 0.854 1.00 0.00 C ATOM 69 C ASP A 5 14.569 -2.425 0.419 1.00 0.00 C ATOM 70 O ASP A 5 15.041 -2.692 -0.667 1.00 0.00 O ATOM 71 CB ASP A 5 13.499 -4.153 1.759 1.00 0.00 C ATOM 72 CG ASP A 5 14.360 -5.220 1.033 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.755 -6.012 0.330 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.564 -5.181 1.215 1.00 0.00 O ATOM 0 H ASP A 5 12.804 -4.139 -0.900 1.00 0.00 H new ATOM 0 HA ASP A 5 12.696 -2.190 1.290 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.020 -3.794 2.647 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.562 -4.597 2.097 1.00 0.00 H new ATOM 79 N THR A 6 15.123 -1.623 1.293 1.00 0.00 N ATOM 80 CA THR A 6 16.446 -0.962 1.039 1.00 0.00 C ATOM 81 C THR A 6 17.498 -1.958 1.597 1.00 0.00 C ATOM 82 O THR A 6 18.617 -2.075 1.132 1.00 0.00 O ATOM 83 CB THR A 6 16.456 0.387 1.791 1.00 0.00 C ATOM 84 OG1 THR A 6 15.970 0.101 3.098 1.00 0.00 O ATOM 85 CG2 THR A 6 15.405 1.346 1.210 1.00 0.00 C ATOM 0 H THR A 6 14.706 -1.392 2.194 1.00 0.00 H new ATOM 0 HA THR A 6 16.650 -0.747 -0.010 1.00 0.00 H new ATOM 0 HB THR A 6 17.454 0.823 1.740 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.926 0.930 3.619 1.00 0.00 H new ATOM 0 HG21 THR A 6 15.431 2.289 1.756 1.00 0.00 H new ATOM 0 HG22 THR A 6 15.622 1.530 0.158 1.00 0.00 H new ATOM 0 HG23 THR A 6 14.415 0.900 1.303 1.00 0.00 H new ATOM 93 N ILE A 7 17.036 -2.636 2.612 1.00 0.00 N ATOM 94 CA ILE A 7 17.743 -3.690 3.402 1.00 0.00 C ATOM 95 C ILE A 7 16.542 -4.535 3.832 1.00 0.00 C ATOM 96 O ILE A 7 15.497 -3.939 4.011 1.00 0.00 O ATOM 97 CB ILE A 7 18.484 -3.080 4.625 1.00 0.00 C ATOM 98 CG1 ILE A 7 17.562 -2.289 5.546 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.587 -2.125 4.109 1.00 0.00 C ATOM 100 CD1 ILE A 7 16.739 -3.163 6.547 1.00 0.00 C ATOM 0 H ILE A 7 16.090 -2.479 2.959 1.00 0.00 H new ATOM 0 HA ILE A 7 18.521 -4.233 2.865 1.00 0.00 H new ATOM 0 HB ILE A 7 18.895 -3.909 5.200 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.161 -1.576 6.113 1.00 0.00 H new ATOM 0 HG13 ILE A 7 16.870 -1.709 4.935 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.116 -1.689 4.956 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.290 -2.682 3.490 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.133 -1.331 3.517 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.111 -2.518 7.162 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.110 -3.858 5.991 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.421 -3.723 7.187 1.00 0.00 H new ATOM 112 N PRO A 8 16.606 -5.833 3.993 1.00 0.00 N ATOM 113 CA PRO A 8 15.452 -6.607 4.454 1.00 0.00 C ATOM 114 C PRO A 8 15.848 -6.912 5.886 1.00 0.00 C ATOM 115 O PRO A 8 16.400 -6.139 6.644 1.00 0.00 O ATOM 116 CB PRO A 8 15.483 -7.764 3.470 1.00 0.00 C ATOM 117 CG PRO A 8 16.998 -8.117 3.397 1.00 0.00 C ATOM 118 CD PRO A 8 17.724 -6.793 3.776 1.00 0.00 C ATOM 0 HA PRO A 8 14.442 -6.197 4.471 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.888 -8.608 3.819 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.088 -7.477 2.496 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.252 -8.921 4.088 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.280 -8.453 2.399 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.331 -6.911 4.673 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.391 -6.459 2.981 1.00 0.00 H new ATOM 126 N LYS A 9 15.539 -8.125 6.141 1.00 0.00 N ATOM 127 CA LYS A 9 15.779 -8.794 7.418 1.00 0.00 C ATOM 128 C LYS A 9 17.167 -8.466 7.976 1.00 0.00 C ATOM 129 O LYS A 9 17.386 -8.349 9.164 1.00 0.00 O ATOM 130 CB LYS A 9 15.666 -10.229 7.120 1.00 0.00 C ATOM 131 CG LYS A 9 15.446 -10.976 8.453 1.00 0.00 C ATOM 132 CD LYS A 9 14.639 -12.269 8.224 1.00 0.00 C ATOM 133 CE LYS A 9 13.689 -12.447 9.422 1.00 0.00 C ATOM 134 NZ LYS A 9 12.799 -11.241 9.525 1.00 0.00 N ATOM 0 H LYS A 9 15.090 -8.730 5.453 1.00 0.00 H new ATOM 0 HA LYS A 9 15.069 -8.469 8.178 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.835 -10.413 6.438 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.569 -10.588 6.626 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.409 -11.217 8.904 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.918 -10.331 9.155 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.074 -12.207 7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.307 -13.126 8.135 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.089 -13.348 9.296 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.262 -12.572 10.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.839 -11.540 9.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.173 -10.595 10.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.769 -10.753 8.607 1.00 0.00 H new ATOM 148 N SER A 10 18.068 -8.323 7.047 1.00 0.00 N ATOM 149 CA SER A 10 19.483 -8.021 7.407 1.00 0.00 C ATOM 150 C SER A 10 19.611 -6.971 8.487 1.00 0.00 C ATOM 151 O SER A 10 20.444 -7.108 9.362 1.00 0.00 O ATOM 152 CB SER A 10 20.187 -7.605 6.125 1.00 0.00 C ATOM 153 OG SER A 10 19.681 -8.577 5.207 1.00 0.00 O ATOM 0 H SER A 10 17.886 -8.403 6.047 1.00 0.00 H new ATOM 0 HA SER A 10 19.948 -8.908 7.836 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.935 -6.587 5.828 1.00 0.00 H new ATOM 0 HB3 SER A 10 21.272 -7.651 6.217 1.00 0.00 H new ATOM 0 HG SER A 10 20.063 -8.418 4.319 1.00 0.00 H new ATOM 159 N ARG A 11 18.804 -5.953 8.414 1.00 0.00 N ATOM 160 CA ARG A 11 18.898 -4.914 9.468 1.00 0.00 C ATOM 161 C ARG A 11 17.466 -4.732 10.015 1.00 0.00 C ATOM 162 O ARG A 11 17.102 -3.721 10.582 1.00 0.00 O ATOM 163 CB ARG A 11 19.509 -3.642 8.812 1.00 0.00 C ATOM 164 CG ARG A 11 20.895 -3.962 8.191 1.00 0.00 C ATOM 165 CD ARG A 11 21.548 -2.650 7.640 1.00 0.00 C ATOM 166 NE ARG A 11 21.842 -1.715 8.779 1.00 0.00 N ATOM 167 CZ ARG A 11 22.725 -0.764 8.651 1.00 0.00 C ATOM 168 NH1 ARG A 11 23.962 -1.083 8.420 1.00 0.00 N ATOM 169 NH2 ARG A 11 22.324 0.465 8.765 1.00 0.00 N ATOM 0 H ARG A 11 18.102 -5.798 7.691 1.00 0.00 H new ATOM 0 HA ARG A 11 19.544 -5.167 10.308 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.837 -3.265 8.041 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.612 -2.854 9.558 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.544 -4.414 8.941 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.784 -4.689 7.386 1.00 0.00 H new ATOM 0 HD2 ARG A 11 22.467 -2.887 7.104 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.878 -2.170 6.927 1.00 0.00 H new ATOM 0 HE ARG A 11 21.345 -1.826 9.663 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.230 -2.064 8.341 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.666 -0.352 8.317 1.00 0.00 H new ATOM 0 HH21 ARG A 11 21.341 0.666 8.950 1.00 0.00 H new ATOM 0 HH22 ARG A 11 22.992 1.230 8.670 1.00 0.00 H new ATOM 183 N CYS A 12 16.703 -5.776 9.810 1.00 0.00 N ATOM 184 CA CYS A 12 15.287 -5.881 10.237 1.00 0.00 C ATOM 185 C CYS A 12 14.992 -7.222 10.890 1.00 0.00 C ATOM 186 O CYS A 12 14.980 -8.270 10.279 1.00 0.00 O ATOM 187 CB CYS A 12 14.331 -5.770 9.106 1.00 0.00 C ATOM 188 SG CYS A 12 13.527 -4.157 8.924 1.00 0.00 S ATOM 0 H CYS A 12 17.037 -6.612 9.330 1.00 0.00 H new ATOM 0 HA CYS A 12 15.155 -5.053 10.934 1.00 0.00 H new ATOM 0 HB2 CYS A 12 14.860 -6.000 8.181 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.559 -6.530 9.229 1.00 0.00 H new ATOM 193 N THR A 13 14.745 -7.149 12.147 1.00 0.00 N ATOM 194 CA THR A 13 14.442 -8.359 12.940 1.00 0.00 C ATOM 195 C THR A 13 13.302 -7.902 13.802 1.00 0.00 C ATOM 196 O THR A 13 13.096 -6.708 13.868 1.00 0.00 O ATOM 197 CB THR A 13 15.742 -8.671 13.655 1.00 0.00 C ATOM 198 OG1 THR A 13 16.044 -7.460 14.349 1.00 0.00 O ATOM 199 CG2 THR A 13 16.830 -8.776 12.544 1.00 0.00 C ATOM 0 H THR A 13 14.739 -6.279 12.680 1.00 0.00 H new ATOM 0 HA THR A 13 14.140 -9.275 12.431 1.00 0.00 H new ATOM 0 HB THR A 13 15.695 -9.560 14.284 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.880 -7.569 14.849 1.00 0.00 H new ATOM 0 HG21 THR A 13 17.795 -9.001 12.999 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.563 -9.571 11.848 1.00 0.00 H new ATOM 0 HG23 THR A 13 16.894 -7.830 12.007 1.00 0.00 H new ATOM 207 N ALA A 14 12.575 -8.762 14.459 1.00 0.00 N ATOM 208 CA ALA A 14 11.450 -8.227 15.287 1.00 0.00 C ATOM 209 C ALA A 14 11.880 -7.067 16.185 1.00 0.00 C ATOM 210 O ALA A 14 11.055 -6.308 16.642 1.00 0.00 O ATOM 211 CB ALA A 14 10.874 -9.369 16.148 1.00 0.00 C ATOM 0 H ALA A 14 12.700 -9.774 14.464 1.00 0.00 H new ATOM 0 HA ALA A 14 10.693 -7.837 14.607 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.053 -8.988 16.755 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.507 -10.164 15.499 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.654 -9.763 16.799 1.00 0.00 H new ATOM 217 N PHE A 15 13.152 -6.932 16.414 1.00 0.00 N ATOM 218 CA PHE A 15 13.593 -5.808 17.282 1.00 0.00 C ATOM 219 C PHE A 15 13.660 -4.549 16.409 1.00 0.00 C ATOM 220 O PHE A 15 13.130 -3.513 16.754 1.00 0.00 O ATOM 221 CB PHE A 15 14.974 -6.168 17.873 1.00 0.00 C ATOM 222 CG PHE A 15 15.469 -5.054 18.808 1.00 0.00 C ATOM 223 CD1 PHE A 15 16.219 -4.004 18.311 1.00 0.00 C ATOM 224 CD2 PHE A 15 15.175 -5.088 20.158 1.00 0.00 C ATOM 225 CE1 PHE A 15 16.669 -3.006 19.151 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.624 -4.090 20.998 1.00 0.00 C ATOM 227 CZ PHE A 15 16.370 -3.048 20.494 1.00 0.00 C ATOM 0 H PHE A 15 13.891 -7.534 16.049 1.00 0.00 H new ATOM 0 HA PHE A 15 12.905 -5.628 18.108 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.907 -7.108 18.421 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.692 -6.320 17.067 1.00 0.00 H new ATOM 0 HD1 PHE A 15 16.454 -3.965 17.258 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.589 -5.902 20.558 1.00 0.00 H new ATOM 0 HE1 PHE A 15 17.256 -2.191 18.754 1.00 0.00 H new ATOM 0 HE2 PHE A 15 15.390 -4.126 22.052 1.00 0.00 H new ATOM 0 HZ PHE A 15 16.720 -2.265 21.151 1.00 0.00 H new ATOM 237 N GLN A 16 14.295 -4.664 15.278 1.00 0.00 N ATOM 238 CA GLN A 16 14.409 -3.463 14.383 1.00 0.00 C ATOM 239 C GLN A 16 13.125 -3.166 13.615 1.00 0.00 C ATOM 240 O GLN A 16 12.843 -2.036 13.271 1.00 0.00 O ATOM 241 CB GLN A 16 15.520 -3.689 13.378 1.00 0.00 C ATOM 242 CG GLN A 16 16.823 -4.116 14.067 1.00 0.00 C ATOM 243 CD GLN A 16 17.435 -3.000 14.928 1.00 0.00 C ATOM 244 OE1 GLN A 16 16.873 -1.943 15.137 1.00 0.00 O ATOM 245 NE2 GLN A 16 18.605 -3.198 15.462 1.00 0.00 N ATOM 0 H GLN A 16 14.735 -5.517 14.932 1.00 0.00 H new ATOM 0 HA GLN A 16 14.618 -2.610 15.029 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.216 -4.455 12.665 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.690 -2.774 12.810 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.629 -4.987 14.693 1.00 0.00 H new ATOM 0 HG3 GLN A 16 17.545 -4.422 13.310 1.00 0.00 H new ATOM 0 HE21 GLN A 16 19.097 -4.077 15.301 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.030 -2.474 16.041 1.00 0.00 H new ATOM 254 N CYS A 17 12.379 -4.199 13.369 1.00 0.00 N ATOM 255 CA CYS A 17 11.101 -4.063 12.624 1.00 0.00 C ATOM 256 C CYS A 17 10.013 -3.496 13.526 1.00 0.00 C ATOM 257 O CYS A 17 9.127 -2.822 13.046 1.00 0.00 O ATOM 258 CB CYS A 17 10.689 -5.455 12.100 1.00 0.00 C ATOM 259 SG CYS A 17 11.861 -6.307 11.016 1.00 0.00 S ATOM 0 H CYS A 17 12.604 -5.151 13.658 1.00 0.00 H new ATOM 0 HA CYS A 17 11.235 -3.375 11.789 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.495 -6.096 12.960 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.747 -5.349 11.563 1.00 0.00 H new ATOM 264 N LYS A 18 10.072 -3.766 14.806 1.00 0.00 N ATOM 265 CA LYS A 18 9.015 -3.219 15.694 1.00 0.00 C ATOM 266 C LYS A 18 9.461 -1.932 16.375 1.00 0.00 C ATOM 267 O LYS A 18 8.649 -1.075 16.656 1.00 0.00 O ATOM 268 CB LYS A 18 8.665 -4.276 16.755 1.00 0.00 C ATOM 269 CG LYS A 18 7.682 -5.366 16.219 1.00 0.00 C ATOM 270 CD LYS A 18 8.270 -6.149 15.028 1.00 0.00 C ATOM 271 CE LYS A 18 7.334 -7.316 14.683 1.00 0.00 C ATOM 272 NZ LYS A 18 7.892 -8.105 13.546 1.00 0.00 N ATOM 0 H LYS A 18 10.790 -4.329 15.262 1.00 0.00 H new ATOM 0 HA LYS A 18 8.141 -2.982 15.088 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.581 -4.756 17.099 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.219 -3.784 17.619 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.439 -6.060 17.023 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.749 -4.892 15.914 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.385 -5.492 14.166 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.262 -6.524 15.278 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.207 -7.959 15.554 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.347 -6.935 14.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.226 -8.861 13.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.039 -7.479 12.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.801 -8.525 13.828 1.00 0.00 H new ATOM 286 N HIS A 19 10.731 -1.814 16.656 1.00 0.00 N ATOM 287 CA HIS A 19 11.239 -0.593 17.324 1.00 0.00 C ATOM 288 C HIS A 19 11.687 0.502 16.367 1.00 0.00 C ATOM 289 O HIS A 19 11.276 1.639 16.496 1.00 0.00 O ATOM 290 CB HIS A 19 12.388 -1.029 18.206 1.00 0.00 C ATOM 291 CG HIS A 19 11.988 -2.128 19.108 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.816 -2.619 19.113 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.699 -2.826 20.054 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.786 -3.549 19.985 1.00 0.00 C ATOM 295 NE2 HIS A 19 11.923 -3.730 20.607 1.00 0.00 N ATOM 0 H HIS A 19 11.439 -2.519 16.448 1.00 0.00 H new ATOM 0 HA HIS A 19 10.425 -0.143 17.893 1.00 0.00 H new ATOM 0 HB2 HIS A 19 13.223 -1.352 17.585 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.738 -0.182 18.795 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.736 -2.657 20.304 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.902 -4.134 20.191 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.150 -4.404 21.338 1.00 0.00 H new ATOM 303 N SER A 20 12.511 0.167 15.415 1.00 0.00 N ATOM 304 CA SER A 20 12.971 1.216 14.480 1.00 0.00 C ATOM 305 C SER A 20 11.854 1.412 13.435 1.00 0.00 C ATOM 306 O SER A 20 11.897 0.901 12.337 1.00 0.00 O ATOM 307 CB SER A 20 14.322 0.687 13.936 1.00 0.00 C ATOM 308 OG SER A 20 15.080 0.470 15.125 1.00 0.00 O ATOM 0 H SER A 20 12.877 -0.770 15.249 1.00 0.00 H new ATOM 0 HA SER A 20 13.146 2.205 14.904 1.00 0.00 H new ATOM 0 HB2 SER A 20 14.195 -0.232 13.364 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.803 1.409 13.276 1.00 0.00 H new ATOM 0 HG SER A 20 15.625 -0.338 15.023 1.00 0.00 H new ATOM 314 N MET A 21 10.849 2.161 13.801 1.00 0.00 N ATOM 315 CA MET A 21 9.690 2.433 12.886 1.00 0.00 C ATOM 316 C MET A 21 10.107 2.739 11.444 1.00 0.00 C ATOM 317 O MET A 21 9.475 2.291 10.516 1.00 0.00 O ATOM 318 CB MET A 21 8.869 3.622 13.457 1.00 0.00 C ATOM 319 CG MET A 21 9.671 4.946 13.441 1.00 0.00 C ATOM 320 SD MET A 21 11.294 4.958 14.244 1.00 0.00 S ATOM 321 CE MET A 21 10.729 5.067 15.961 1.00 0.00 C ATOM 0 H MET A 21 10.777 2.608 14.715 1.00 0.00 H new ATOM 0 HA MET A 21 9.091 1.523 12.845 1.00 0.00 H new ATOM 0 HB2 MET A 21 7.956 3.745 12.874 1.00 0.00 H new ATOM 0 HB3 MET A 21 8.566 3.395 14.479 1.00 0.00 H new ATOM 0 HG2 MET A 21 9.809 5.241 12.401 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.058 5.715 13.912 1.00 0.00 H new ATOM 0 HE1 MET A 21 11.591 5.087 16.627 1.00 0.00 H new ATOM 0 HE2 MET A 21 10.146 5.978 16.095 1.00 0.00 H new ATOM 0 HE3 MET A 21 10.109 4.202 16.196 1.00 0.00 H new ATOM 331 N LYS A 22 11.153 3.495 11.269 1.00 0.00 N ATOM 332 CA LYS A 22 11.589 3.813 9.869 1.00 0.00 C ATOM 333 C LYS A 22 12.131 2.546 9.207 1.00 0.00 C ATOM 334 O LYS A 22 12.047 2.353 8.004 1.00 0.00 O ATOM 335 CB LYS A 22 12.680 4.912 9.918 1.00 0.00 C ATOM 336 CG LYS A 22 13.107 5.260 8.476 1.00 0.00 C ATOM 337 CD LYS A 22 14.290 6.233 8.493 1.00 0.00 C ATOM 338 CE LYS A 22 14.700 6.492 7.040 1.00 0.00 C ATOM 339 NZ LYS A 22 15.955 7.292 7.003 1.00 0.00 N ATOM 0 H LYS A 22 11.719 3.902 12.013 1.00 0.00 H new ATOM 0 HA LYS A 22 10.744 4.177 9.284 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.298 5.800 10.422 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.539 4.564 10.492 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.383 4.351 7.941 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.269 5.704 7.938 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.011 7.165 8.984 1.00 0.00 H new ATOM 0 HD3 LYS A 22 15.123 5.813 9.056 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.846 5.545 6.520 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.904 7.023 6.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 16.228 7.464 6.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.801 8.202 7.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.714 6.770 7.486 1.00 0.00 H new ATOM 353 N TYR A 23 12.682 1.705 10.028 1.00 0.00 N ATOM 354 CA TYR A 23 13.233 0.437 9.484 1.00 0.00 C ATOM 355 C TYR A 23 12.062 -0.366 8.979 1.00 0.00 C ATOM 356 O TYR A 23 12.152 -1.064 7.990 1.00 0.00 O ATOM 357 CB TYR A 23 13.989 -0.292 10.606 1.00 0.00 C ATOM 358 CG TYR A 23 15.474 -0.021 10.361 1.00 0.00 C ATOM 359 CD1 TYR A 23 16.113 1.184 10.606 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.199 -1.055 9.841 1.00 0.00 C ATOM 361 CE1 TYR A 23 17.469 1.323 10.320 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.530 -0.914 9.562 1.00 0.00 C ATOM 363 CZ TYR A 23 18.187 0.264 9.791 1.00 0.00 C ATOM 364 OH TYR A 23 19.535 0.363 9.486 1.00 0.00 O ATOM 0 H TYR A 23 12.775 1.835 11.035 1.00 0.00 H new ATOM 0 HA TYR A 23 13.936 0.602 8.668 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.682 0.075 11.585 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.779 -1.361 10.586 1.00 0.00 H new ATOM 0 HD1 TYR A 23 15.560 2.015 11.018 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.713 -2.000 9.647 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.964 2.264 10.512 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.075 -1.751 9.152 1.00 0.00 H new ATOM 0 HH TYR A 23 20.038 -0.296 10.009 1.00 0.00 H new ATOM 374 N ARG A 24 10.977 -0.234 9.674 1.00 0.00 N ATOM 375 CA ARG A 24 9.769 -0.982 9.253 1.00 0.00 C ATOM 376 C ARG A 24 9.037 -0.204 8.135 1.00 0.00 C ATOM 377 O ARG A 24 8.967 -0.646 7.013 1.00 0.00 O ATOM 378 CB ARG A 24 8.887 -1.136 10.510 1.00 0.00 C ATOM 379 CG ARG A 24 7.890 -2.283 10.377 1.00 0.00 C ATOM 380 CD ARG A 24 6.609 -1.815 9.674 1.00 0.00 C ATOM 381 NE ARG A 24 5.946 -0.839 10.575 1.00 0.00 N ATOM 382 CZ ARG A 24 5.440 -1.257 11.688 1.00 0.00 C ATOM 383 NH1 ARG A 24 4.301 -1.867 11.625 1.00 0.00 N ATOM 384 NH2 ARG A 24 6.106 -1.040 12.780 1.00 0.00 N ATOM 0 H ARG A 24 10.872 0.350 10.504 1.00 0.00 H new ATOM 0 HA ARG A 24 10.017 -1.963 8.847 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.522 -1.308 11.379 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.347 -0.206 10.689 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.342 -3.099 9.813 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.646 -2.674 11.365 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.843 -1.355 8.714 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.951 -2.660 9.471 1.00 0.00 H new ATOM 0 HE ARG A 24 5.891 0.147 10.319 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.843 -2.000 10.723 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.861 -2.215 12.477 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.001 -0.552 12.743 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.735 -1.357 13.675 1.00 0.00 H new ATOM 398 N LEU A 25 8.552 0.969 8.413 1.00 0.00 N ATOM 399 CA LEU A 25 7.805 1.780 7.423 1.00 0.00 C ATOM 400 C LEU A 25 8.596 2.512 6.352 1.00 0.00 C ATOM 401 O LEU A 25 8.095 3.408 5.701 1.00 0.00 O ATOM 402 CB LEU A 25 7.027 2.766 8.230 1.00 0.00 C ATOM 403 CG LEU A 25 5.902 2.099 9.043 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.128 2.369 10.552 1.00 0.00 C ATOM 405 CD2 LEU A 25 4.536 2.666 8.614 1.00 0.00 C ATOM 0 H LEU A 25 8.648 1.415 9.325 1.00 0.00 H new ATOM 0 HA LEU A 25 7.214 1.081 6.831 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.701 3.289 8.908 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.597 3.516 7.566 1.00 0.00 H new ATOM 0 HG LEU A 25 5.914 1.025 8.859 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.333 1.898 11.129 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.090 1.956 10.855 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.121 3.444 10.734 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.746 2.189 9.194 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.517 3.741 8.790 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.377 2.469 7.554 1.00 0.00 H new ATOM 417 N SER A 26 9.812 2.121 6.189 1.00 0.00 N ATOM 418 CA SER A 26 10.638 2.799 5.141 1.00 0.00 C ATOM 419 C SER A 26 11.653 1.833 4.551 1.00 0.00 C ATOM 420 O SER A 26 11.712 1.665 3.347 1.00 0.00 O ATOM 421 CB SER A 26 11.354 4.007 5.770 1.00 0.00 C ATOM 422 OG SER A 26 11.553 4.893 4.673 1.00 0.00 O ATOM 0 H SER A 26 10.275 1.380 6.715 1.00 0.00 H new ATOM 0 HA SER A 26 9.988 3.138 4.335 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.750 4.468 6.552 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.300 3.718 6.227 1.00 0.00 H new ATOM 0 HG SER A 26 12.008 5.703 4.985 1.00 0.00 H new ATOM 428 N PHE A 27 12.440 1.210 5.383 1.00 0.00 N ATOM 429 CA PHE A 27 13.434 0.266 4.789 1.00 0.00 C ATOM 430 C PHE A 27 12.873 -1.086 4.411 1.00 0.00 C ATOM 431 O PHE A 27 13.041 -1.523 3.296 1.00 0.00 O ATOM 432 CB PHE A 27 14.586 -0.012 5.746 1.00 0.00 C ATOM 433 CG PHE A 27 15.501 1.220 5.968 1.00 0.00 C ATOM 434 CD1 PHE A 27 15.341 2.425 5.291 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.533 1.117 6.880 1.00 0.00 C ATOM 436 CE1 PHE A 27 16.194 3.484 5.528 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.388 2.179 7.118 1.00 0.00 C ATOM 438 CZ PHE A 27 17.220 3.367 6.440 1.00 0.00 C ATOM 0 H PHE A 27 12.445 1.303 6.399 1.00 0.00 H new ATOM 0 HA PHE A 27 13.760 0.783 3.887 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.183 -0.336 6.706 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.184 -0.836 5.356 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.541 2.533 4.573 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.675 0.191 7.417 1.00 0.00 H new ATOM 0 HE1 PHE A 27 16.056 4.412 4.994 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.188 2.077 7.836 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.886 4.198 6.622 1.00 0.00 H new ATOM 448 N CYS A 28 12.221 -1.721 5.333 1.00 0.00 N ATOM 449 CA CYS A 28 11.648 -3.058 5.072 1.00 0.00 C ATOM 450 C CYS A 28 10.257 -3.176 4.533 1.00 0.00 C ATOM 451 O CYS A 28 9.620 -4.174 4.824 1.00 0.00 O ATOM 452 CB CYS A 28 11.799 -3.757 6.378 1.00 0.00 C ATOM 453 SG CYS A 28 13.518 -3.719 6.955 1.00 0.00 S ATOM 0 H CYS A 28 12.058 -1.362 6.274 1.00 0.00 H new ATOM 0 HA CYS A 28 12.184 -3.492 4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.154 -3.287 7.120 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.470 -4.791 6.279 1.00 0.00 H new ATOM 458 N ARG A 29 9.800 -2.223 3.766 1.00 0.00 N ATOM 459 CA ARG A 29 8.421 -2.303 3.197 1.00 0.00 C ATOM 460 C ARG A 29 8.232 -3.657 2.464 1.00 0.00 C ATOM 461 O ARG A 29 7.161 -3.974 1.999 1.00 0.00 O ATOM 462 CB ARG A 29 8.239 -1.156 2.215 1.00 0.00 C ATOM 463 CG ARG A 29 8.498 0.236 2.837 1.00 0.00 C ATOM 464 CD ARG A 29 7.588 0.424 4.055 1.00 0.00 C ATOM 465 NE ARG A 29 6.208 0.012 3.657 1.00 0.00 N ATOM 466 CZ ARG A 29 5.412 0.763 2.955 1.00 0.00 C ATOM 467 NH1 ARG A 29 5.437 2.047 3.150 1.00 0.00 N ATOM 468 NH2 ARG A 29 4.642 0.155 2.104 1.00 0.00 N ATOM 0 H ARG A 29 10.325 -1.387 3.507 1.00 0.00 H new ATOM 0 HA ARG A 29 7.683 -2.232 3.996 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.914 -1.300 1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.224 -1.185 1.819 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.543 0.326 3.132 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.306 1.017 2.101 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.940 -0.178 4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.597 1.463 4.383 1.00 0.00 H new ATOM 0 HE ARG A 29 5.873 -0.906 3.951 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.072 2.446 3.842 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.822 2.657 2.611 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.683 -0.860 2.014 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.996 0.693 1.526 1.00 0.00 H new ATOM 482 N LYS A 30 9.277 -4.443 2.366 1.00 0.00 N ATOM 483 CA LYS A 30 9.154 -5.743 1.687 1.00 0.00 C ATOM 484 C LYS A 30 8.322 -6.651 2.559 1.00 0.00 C ATOM 485 O LYS A 30 7.732 -7.562 2.022 1.00 0.00 O ATOM 486 CB LYS A 30 10.578 -6.314 1.420 1.00 0.00 C ATOM 487 CG LYS A 30 11.468 -6.532 2.660 1.00 0.00 C ATOM 488 CD LYS A 30 10.993 -7.777 3.438 1.00 0.00 C ATOM 489 CE LYS A 30 12.137 -8.486 4.176 1.00 0.00 C ATOM 490 NZ LYS A 30 11.615 -9.700 4.884 1.00 0.00 N ATOM 0 H LYS A 30 10.205 -4.228 2.731 1.00 0.00 H new ATOM 0 HA LYS A 30 8.657 -5.648 0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.473 -7.267 0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.097 -5.637 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.507 -6.658 2.355 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.430 -5.654 3.304 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.230 -7.481 4.158 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.524 -8.476 2.746 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.914 -8.774 3.468 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.595 -7.805 4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.396 -10.174 5.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.889 -9.415 5.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.198 -10.354 4.191 1.00 0.00 H new ATOM 504 N THR A 31 8.270 -6.428 3.852 1.00 0.00 N ATOM 505 CA THR A 31 7.407 -7.365 4.662 1.00 0.00 C ATOM 506 C THR A 31 7.452 -7.044 6.110 1.00 0.00 C ATOM 507 O THR A 31 6.431 -6.981 6.765 1.00 0.00 O ATOM 508 CB THR A 31 7.843 -8.873 4.431 1.00 0.00 C ATOM 509 OG1 THR A 31 6.865 -9.437 3.569 1.00 0.00 O ATOM 510 CG2 THR A 31 7.803 -9.809 5.656 1.00 0.00 C ATOM 0 H THR A 31 8.752 -5.688 4.362 1.00 0.00 H new ATOM 0 HA THR A 31 6.381 -7.232 4.318 1.00 0.00 H new ATOM 0 HB THR A 31 8.875 -8.817 4.084 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.874 -8.965 2.710 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.124 -10.808 5.361 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.471 -9.426 6.428 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.786 -9.855 6.046 1.00 0.00 H new ATOM 518 N CYS A 32 8.641 -6.831 6.578 1.00 0.00 N ATOM 519 CA CYS A 32 8.735 -6.503 8.025 1.00 0.00 C ATOM 520 C CYS A 32 8.058 -5.150 8.143 1.00 0.00 C ATOM 521 O CYS A 32 7.332 -4.841 9.065 1.00 0.00 O ATOM 522 CB CYS A 32 10.187 -6.367 8.426 1.00 0.00 C ATOM 523 SG CYS A 32 10.779 -7.456 9.747 1.00 0.00 S ATOM 0 H CYS A 32 9.516 -6.866 6.055 1.00 0.00 H new ATOM 0 HA CYS A 32 8.283 -7.267 8.658 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.801 -6.542 7.542 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.358 -5.336 8.734 1.00 0.00 H new ATOM 528 N GLY A 33 8.371 -4.435 7.102 1.00 0.00 N ATOM 529 CA GLY A 33 7.923 -3.055 6.882 1.00 0.00 C ATOM 530 C GLY A 33 6.537 -2.709 6.432 1.00 0.00 C ATOM 531 O GLY A 33 6.197 -1.556 6.615 1.00 0.00 O ATOM 0 H GLY A 33 8.962 -4.789 6.350 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.085 -2.524 7.820 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.603 -2.622 6.149 1.00 0.00 H new ATOM 535 N THR A 34 5.812 -3.653 5.882 1.00 0.00 N ATOM 536 CA THR A 34 4.410 -3.481 5.380 1.00 0.00 C ATOM 537 C THR A 34 4.407 -3.354 3.842 1.00 0.00 C ATOM 538 O THR A 34 4.631 -2.289 3.302 1.00 0.00 O ATOM 539 CB THR A 34 3.778 -2.214 5.959 1.00 0.00 C ATOM 540 OG1 THR A 34 3.882 -2.326 7.374 1.00 0.00 O ATOM 541 CG2 THR A 34 2.266 -2.089 5.757 1.00 0.00 C ATOM 0 H THR A 34 6.163 -4.602 5.753 1.00 0.00 H new ATOM 0 HA THR A 34 3.838 -4.355 5.691 1.00 0.00 H new ATOM 0 HB THR A 34 4.284 -1.381 5.471 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.700 -1.879 7.678 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.915 -1.158 6.203 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.040 -2.089 4.691 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.764 -2.931 6.234 1.00 0.00 H new ATOM 549 N CYS A 35 4.177 -4.464 3.202 1.00 0.00 N ATOM 550 CA CYS A 35 4.119 -4.515 1.696 1.00 0.00 C ATOM 551 C CYS A 35 3.263 -3.386 1.070 1.00 0.00 C ATOM 552 O CYS A 35 3.728 -2.832 0.088 1.00 0.00 O ATOM 553 CB CYS A 35 3.525 -5.851 1.247 1.00 0.00 C ATOM 554 SG CYS A 35 4.547 -7.348 1.299 1.00 0.00 S ATOM 555 OXT CYS A 35 2.191 -3.144 1.602 1.00 0.00 O ATOM 0 H CYS A 35 4.022 -5.362 3.659 1.00 0.00 H new ATOM 0 HA CYS A 35 5.146 -4.389 1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.642 -6.037 1.859 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.181 -5.726 0.220 1.00 0.00 H new TER 560 CYS A 35