USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=11 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 13 THR OG1 : rot 170:sc= 0.352 USER MOD Set 1.2: A 16 GLN : amide:sc= -1.38 K(o=-1,f=0.9) USER MOD Single : A 1 ARG N :NH3+ -116:sc= -0.0303 (180deg=-0.482) USER MOD Single : A 2 SER OG : rot 180:sc= 0.39 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 -161:sc= -1.94! USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -3.61! C(o=-3.6!,f=-5.4!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -108:sc=-0.00599 (180deg=-0.192) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -69:sc= -0.0396 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -10:sc= 1.16 USER MOD Single : A 34 THR OG1 : rot 180:sc= -2.01! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.945 1.718 -2.679 1.00 0.00 N ATOM 2 CA ARG A 1 2.394 0.620 -3.526 1.00 0.00 C ATOM 3 C ARG A 1 3.351 -0.579 -3.474 1.00 0.00 C ATOM 4 O ARG A 1 4.543 -0.401 -3.301 1.00 0.00 O ATOM 5 CB ARG A 1 2.247 1.113 -4.976 1.00 0.00 C ATOM 6 CG ARG A 1 1.112 2.171 -5.063 1.00 0.00 C ATOM 7 CD ARG A 1 -0.248 1.478 -5.328 1.00 0.00 C ATOM 8 NE ARG A 1 -0.520 0.454 -4.270 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.633 -0.808 -4.571 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.208 -1.154 -5.681 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.157 -1.680 -3.734 1.00 0.00 N ATOM 0 H1 ARG A 1 2.299 1.901 -1.885 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.876 1.438 -2.310 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.045 2.581 -3.251 1.00 0.00 H new ATOM 0 HA ARG A 1 1.415 0.320 -3.154 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.187 1.546 -5.319 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.024 0.273 -5.634 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.063 2.740 -4.134 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.328 2.881 -5.861 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.046 2.220 -5.340 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.238 1.004 -6.309 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.618 0.749 -3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.569 -0.439 -6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.299 -2.141 -5.922 1.00 0.00 H new ATOM 0 HH21 ARG A 1 0.289 -1.368 -2.871 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.229 -2.676 -3.940 1.00 0.00 H new ATOM 27 N SER A 2 2.798 -1.754 -3.635 1.00 0.00 N ATOM 28 CA SER A 2 3.622 -3.012 -3.601 1.00 0.00 C ATOM 29 C SER A 2 4.335 -3.087 -2.233 1.00 0.00 C ATOM 30 O SER A 2 3.937 -2.396 -1.317 1.00 0.00 O ATOM 31 CB SER A 2 4.660 -2.971 -4.759 1.00 0.00 C ATOM 32 OG SER A 2 5.225 -4.280 -4.789 1.00 0.00 O ATOM 0 H SER A 2 1.801 -1.902 -3.790 1.00 0.00 H new ATOM 0 HA SER A 2 2.993 -3.893 -3.730 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.184 -2.724 -5.708 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.424 -2.215 -4.579 1.00 0.00 H new ATOM 0 HG SER A 2 5.894 -4.331 -5.503 1.00 0.00 H new ATOM 38 N CYS A 3 5.349 -3.911 -2.146 1.00 0.00 N ATOM 39 CA CYS A 3 6.144 -4.095 -0.886 1.00 0.00 C ATOM 40 C CYS A 3 7.609 -4.401 -1.258 1.00 0.00 C ATOM 41 O CYS A 3 7.873 -5.374 -1.937 1.00 0.00 O ATOM 42 CB CYS A 3 5.541 -5.270 -0.053 1.00 0.00 C ATOM 43 SG CYS A 3 4.173 -4.891 1.076 1.00 0.00 S ATOM 0 H CYS A 3 5.672 -4.486 -2.924 1.00 0.00 H new ATOM 0 HA CYS A 3 6.106 -3.186 -0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.198 -6.034 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.346 -5.713 0.533 1.00 0.00 H new ATOM 48 N ILE A 4 8.529 -3.574 -0.814 1.00 0.00 N ATOM 49 CA ILE A 4 9.979 -3.772 -1.120 1.00 0.00 C ATOM 50 C ILE A 4 10.829 -3.199 0.003 1.00 0.00 C ATOM 51 O ILE A 4 10.368 -2.448 0.835 1.00 0.00 O ATOM 52 CB ILE A 4 10.365 -3.051 -2.473 1.00 0.00 C ATOM 53 CG1 ILE A 4 10.078 -1.514 -2.351 1.00 0.00 C ATOM 54 CG2 ILE A 4 9.545 -3.638 -3.652 1.00 0.00 C ATOM 55 CD1 ILE A 4 10.499 -0.742 -3.632 1.00 0.00 C ATOM 0 H ILE A 4 8.328 -2.754 -0.241 1.00 0.00 H new ATOM 0 HA ILE A 4 10.164 -4.842 -1.217 1.00 0.00 H new ATOM 0 HB ILE A 4 11.426 -3.213 -2.666 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.016 -1.357 -2.165 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.615 -1.112 -1.492 1.00 0.00 H new ATOM 0 HG21 ILE A 4 9.822 -3.131 -4.576 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.754 -4.704 -3.746 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.481 -3.492 -3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.283 0.319 -3.505 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.567 -0.877 -3.804 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.943 -1.126 -4.487 1.00 0.00 H new ATOM 67 N ASP A 5 12.064 -3.589 -0.031 1.00 0.00 N ATOM 68 CA ASP A 5 13.062 -3.148 0.972 1.00 0.00 C ATOM 69 C ASP A 5 14.390 -2.703 0.341 1.00 0.00 C ATOM 70 O ASP A 5 14.741 -3.186 -0.714 1.00 0.00 O ATOM 71 CB ASP A 5 13.337 -4.282 1.864 1.00 0.00 C ATOM 72 CG ASP A 5 14.113 -5.378 1.101 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.483 -6.081 0.327 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.306 -5.440 1.338 1.00 0.00 O ATOM 0 H ASP A 5 12.437 -4.220 -0.740 1.00 0.00 H new ATOM 0 HA ASP A 5 12.646 -2.290 1.500 1.00 0.00 H new ATOM 0 HB2 ASP A 5 13.916 -3.947 2.724 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.401 -4.688 2.249 1.00 0.00 H new ATOM 79 N THR A 6 15.076 -1.818 1.009 1.00 0.00 N ATOM 80 CA THR A 6 16.396 -1.315 0.502 1.00 0.00 C ATOM 81 C THR A 6 17.447 -2.266 1.155 1.00 0.00 C ATOM 82 O THR A 6 18.542 -2.497 0.683 1.00 0.00 O ATOM 83 CB THR A 6 16.496 0.170 0.952 1.00 0.00 C ATOM 84 OG1 THR A 6 17.668 0.690 0.340 1.00 0.00 O ATOM 85 CG2 THR A 6 16.695 0.306 2.475 1.00 0.00 C ATOM 0 H THR A 6 14.779 -1.413 1.897 1.00 0.00 H new ATOM 0 HA THR A 6 16.542 -1.326 -0.578 1.00 0.00 H new ATOM 0 HB THR A 6 15.577 0.687 0.676 1.00 0.00 H new ATOM 0 HG1 THR A 6 17.778 1.631 0.591 1.00 0.00 H new ATOM 0 HG21 THR A 6 16.759 1.361 2.741 1.00 0.00 H new ATOM 0 HG22 THR A 6 15.851 -0.148 2.994 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.616 -0.199 2.768 1.00 0.00 H new ATOM 93 N ILE A 7 17.033 -2.792 2.278 1.00 0.00 N ATOM 94 CA ILE A 7 17.798 -3.748 3.128 1.00 0.00 C ATOM 95 C ILE A 7 16.634 -4.526 3.755 1.00 0.00 C ATOM 96 O ILE A 7 15.613 -3.908 3.996 1.00 0.00 O ATOM 97 CB ILE A 7 18.629 -3.027 4.218 1.00 0.00 C ATOM 98 CG1 ILE A 7 17.763 -2.195 5.143 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.709 -2.143 3.585 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.254 -3.063 6.316 1.00 0.00 C ATOM 0 H ILE A 7 16.116 -2.574 2.667 1.00 0.00 H new ATOM 0 HA ILE A 7 18.531 -4.346 2.587 1.00 0.00 H new ATOM 0 HB ILE A 7 19.104 -3.805 4.815 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.334 -1.350 5.527 1.00 0.00 H new ATOM 0 HG13 ILE A 7 16.918 -1.784 4.591 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.280 -1.647 4.370 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.378 -2.759 2.985 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.239 -1.393 2.949 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.633 -2.456 6.975 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.666 -3.893 5.926 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.104 -3.453 6.876 1.00 0.00 H new ATOM 112 N PRO A 8 16.734 -5.809 3.999 1.00 0.00 N ATOM 113 CA PRO A 8 15.664 -6.588 4.641 1.00 0.00 C ATOM 114 C PRO A 8 16.140 -6.908 6.064 1.00 0.00 C ATOM 115 O PRO A 8 16.601 -6.122 6.866 1.00 0.00 O ATOM 116 CB PRO A 8 15.589 -7.742 3.664 1.00 0.00 C ATOM 117 CG PRO A 8 17.091 -8.107 3.467 1.00 0.00 C ATOM 118 CD PRO A 8 17.851 -6.744 3.684 1.00 0.00 C ATOM 0 HA PRO A 8 14.679 -6.148 4.795 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.016 -8.578 4.065 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.115 -7.451 2.727 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.415 -8.862 4.183 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.275 -8.512 2.472 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.573 -6.805 4.498 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.400 -6.437 2.794 1.00 0.00 H new ATOM 126 N LYS A 9 15.978 -8.175 6.234 1.00 0.00 N ATOM 127 CA LYS A 9 16.293 -8.976 7.420 1.00 0.00 C ATOM 128 C LYS A 9 17.641 -8.526 7.988 1.00 0.00 C ATOM 129 O LYS A 9 17.864 -8.574 9.182 1.00 0.00 O ATOM 130 CB LYS A 9 16.356 -10.398 6.923 1.00 0.00 C ATOM 131 CG LYS A 9 16.385 -11.445 8.057 1.00 0.00 C ATOM 132 CD LYS A 9 14.986 -11.617 8.677 1.00 0.00 C ATOM 133 CE LYS A 9 15.036 -12.789 9.668 1.00 0.00 C ATOM 134 NZ LYS A 9 13.677 -13.041 10.223 1.00 0.00 N ATOM 0 H LYS A 9 15.586 -8.753 5.490 1.00 0.00 H new ATOM 0 HA LYS A 9 15.558 -8.869 8.218 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.494 -10.590 6.284 1.00 0.00 H new ATOM 0 HB3 LYS A 9 17.245 -10.519 6.304 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.735 -12.401 7.667 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.093 -11.136 8.826 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.682 -10.703 9.186 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.247 -11.809 7.899 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.406 -13.684 9.168 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.732 -12.564 10.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.717 -13.835 10.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.340 -12.189 10.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.023 -13.274 9.448 1.00 0.00 H new ATOM 148 N SER A 10 18.501 -8.084 7.096 1.00 0.00 N ATOM 149 CA SER A 10 19.848 -7.648 7.597 1.00 0.00 C ATOM 150 C SER A 10 19.795 -6.615 8.704 1.00 0.00 C ATOM 151 O SER A 10 20.654 -6.631 9.566 1.00 0.00 O ATOM 152 CB SER A 10 20.717 -7.107 6.414 1.00 0.00 C ATOM 153 OG SER A 10 20.018 -6.035 5.796 1.00 0.00 O ATOM 0 H SER A 10 18.342 -8.008 6.091 1.00 0.00 H new ATOM 0 HA SER A 10 20.303 -8.539 8.031 1.00 0.00 H new ATOM 0 HB2 SER A 10 21.686 -6.767 6.780 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.910 -7.900 5.692 1.00 0.00 H new ATOM 0 HG SER A 10 20.380 -5.883 4.898 1.00 0.00 H new ATOM 159 N ARG A 11 18.828 -5.746 8.668 1.00 0.00 N ATOM 160 CA ARG A 11 18.730 -4.724 9.743 1.00 0.00 C ATOM 161 C ARG A 11 17.288 -4.757 10.237 1.00 0.00 C ATOM 162 O ARG A 11 16.825 -3.841 10.884 1.00 0.00 O ATOM 163 CB ARG A 11 19.078 -3.359 9.171 1.00 0.00 C ATOM 164 CG ARG A 11 20.377 -3.472 8.335 1.00 0.00 C ATOM 165 CD ARG A 11 20.723 -2.094 7.755 1.00 0.00 C ATOM 166 NE ARG A 11 20.759 -1.100 8.881 1.00 0.00 N ATOM 167 CZ ARG A 11 21.876 -0.734 9.427 1.00 0.00 C ATOM 168 NH1 ARG A 11 22.615 -1.633 9.999 1.00 0.00 N ATOM 169 NH2 ARG A 11 22.172 0.519 9.359 1.00 0.00 N ATOM 0 H ARG A 11 18.107 -5.698 7.948 1.00 0.00 H new ATOM 0 HA ARG A 11 19.419 -4.924 10.564 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.261 -2.994 8.548 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.212 -2.637 9.977 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.195 -3.834 8.958 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.245 -4.196 7.531 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.687 -2.127 7.248 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.982 -1.799 7.012 1.00 0.00 H new ATOM 0 HE ARG A 11 19.884 -0.704 9.224 1.00 0.00 H new ATOM 0 HH11 ARG A 11 22.314 -2.607 10.013 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.498 -1.366 10.435 1.00 0.00 H new ATOM 0 HH21 ARG A 11 21.539 1.168 8.892 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.039 0.861 9.772 1.00 0.00 H new ATOM 183 N CYS A 12 16.628 -5.834 9.905 1.00 0.00 N ATOM 184 CA CYS A 12 15.224 -6.034 10.303 1.00 0.00 C ATOM 185 C CYS A 12 14.972 -7.390 10.912 1.00 0.00 C ATOM 186 O CYS A 12 15.043 -8.422 10.279 1.00 0.00 O ATOM 187 CB CYS A 12 14.300 -5.902 9.140 1.00 0.00 C ATOM 188 SG CYS A 12 13.438 -4.310 9.043 1.00 0.00 S ATOM 0 H CYS A 12 17.024 -6.599 9.359 1.00 0.00 H new ATOM 0 HA CYS A 12 15.033 -5.259 11.045 1.00 0.00 H new ATOM 0 HB2 CYS A 12 14.868 -6.050 8.222 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.559 -6.700 9.188 1.00 0.00 H new ATOM 193 N THR A 13 14.677 -7.319 12.159 1.00 0.00 N ATOM 194 CA THR A 13 14.381 -8.500 12.989 1.00 0.00 C ATOM 195 C THR A 13 13.273 -7.892 13.809 1.00 0.00 C ATOM 196 O THR A 13 13.354 -6.708 14.048 1.00 0.00 O ATOM 197 CB THR A 13 15.718 -8.830 13.701 1.00 0.00 C ATOM 198 OG1 THR A 13 16.084 -7.704 14.502 1.00 0.00 O ATOM 199 CG2 THR A 13 16.807 -8.865 12.595 1.00 0.00 C ATOM 0 H THR A 13 14.625 -6.438 12.670 1.00 0.00 H new ATOM 0 HA THR A 13 14.066 -9.454 12.566 1.00 0.00 H new ATOM 0 HB THR A 13 15.628 -9.751 14.277 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.835 -7.946 15.083 1.00 0.00 H new ATOM 0 HG21 THR A 13 17.774 -9.094 13.043 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.556 -9.631 11.862 1.00 0.00 H new ATOM 0 HG23 THR A 13 16.857 -7.894 12.103 1.00 0.00 H new ATOM 207 N ALA A 14 12.281 -8.631 14.227 1.00 0.00 N ATOM 208 CA ALA A 14 11.165 -8.036 15.038 1.00 0.00 C ATOM 209 C ALA A 14 11.594 -6.880 15.939 1.00 0.00 C ATOM 210 O ALA A 14 10.859 -5.939 16.162 1.00 0.00 O ATOM 211 CB ALA A 14 10.536 -9.144 15.899 1.00 0.00 C ATOM 0 H ALA A 14 12.190 -9.630 14.043 1.00 0.00 H new ATOM 0 HA ALA A 14 10.451 -7.618 14.329 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.724 -8.726 16.494 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.145 -9.930 15.252 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.293 -9.563 16.562 1.00 0.00 H new ATOM 217 N PHE A 15 12.796 -6.986 16.421 1.00 0.00 N ATOM 218 CA PHE A 15 13.323 -5.917 17.315 1.00 0.00 C ATOM 219 C PHE A 15 13.629 -4.670 16.474 1.00 0.00 C ATOM 220 O PHE A 15 13.228 -3.583 16.816 1.00 0.00 O ATOM 221 CB PHE A 15 14.601 -6.446 18.013 1.00 0.00 C ATOM 222 CG PHE A 15 15.175 -5.388 18.973 1.00 0.00 C ATOM 223 CD1 PHE A 15 16.018 -4.398 18.503 1.00 0.00 C ATOM 224 CD2 PHE A 15 14.858 -5.411 20.318 1.00 0.00 C ATOM 225 CE1 PHE A 15 16.535 -3.449 19.359 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.376 -4.463 21.176 1.00 0.00 C ATOM 227 CZ PHE A 15 16.216 -3.480 20.699 1.00 0.00 C ATOM 0 H PHE A 15 13.435 -7.760 16.238 1.00 0.00 H new ATOM 0 HA PHE A 15 12.591 -5.648 18.076 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.369 -7.357 18.565 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.348 -6.708 17.264 1.00 0.00 H new ATOM 0 HD1 PHE A 15 16.274 -4.368 17.454 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.200 -6.177 20.700 1.00 0.00 H new ATOM 0 HE1 PHE A 15 17.191 -2.680 18.979 1.00 0.00 H new ATOM 0 HE2 PHE A 15 15.122 -4.491 22.225 1.00 0.00 H new ATOM 0 HZ PHE A 15 16.622 -2.739 21.371 1.00 0.00 H new ATOM 237 N GLN A 16 14.314 -4.833 15.381 1.00 0.00 N ATOM 238 CA GLN A 16 14.646 -3.648 14.528 1.00 0.00 C ATOM 239 C GLN A 16 13.433 -3.264 13.667 1.00 0.00 C ATOM 240 O GLN A 16 13.307 -2.141 13.229 1.00 0.00 O ATOM 241 CB GLN A 16 15.845 -4.011 13.637 1.00 0.00 C ATOM 242 CG GLN A 16 16.987 -4.558 14.513 1.00 0.00 C ATOM 243 CD GLN A 16 18.184 -4.963 13.643 1.00 0.00 C ATOM 244 OE1 GLN A 16 19.056 -4.178 13.332 1.00 0.00 O ATOM 245 NE2 GLN A 16 18.257 -6.194 13.232 1.00 0.00 N ATOM 0 H GLN A 16 14.660 -5.729 15.037 1.00 0.00 H new ATOM 0 HA GLN A 16 14.900 -2.793 15.155 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.550 -4.756 12.898 1.00 0.00 H new ATOM 0 HB3 GLN A 16 16.183 -3.132 13.087 1.00 0.00 H new ATOM 0 HG2 GLN A 16 17.294 -3.801 15.235 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.636 -5.418 15.083 1.00 0.00 H new ATOM 0 HE21 GLN A 16 17.529 -6.861 13.488 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.042 -6.493 12.653 1.00 0.00 H new ATOM 254 N CYS A 17 12.569 -4.215 13.457 1.00 0.00 N ATOM 255 CA CYS A 17 11.331 -4.021 12.639 1.00 0.00 C ATOM 256 C CYS A 17 10.205 -3.377 13.459 1.00 0.00 C ATOM 257 O CYS A 17 9.542 -2.489 12.967 1.00 0.00 O ATOM 258 CB CYS A 17 10.892 -5.406 12.106 1.00 0.00 C ATOM 259 SG CYS A 17 12.160 -6.307 11.186 1.00 0.00 S ATOM 0 H CYS A 17 12.671 -5.158 13.832 1.00 0.00 H new ATOM 0 HA CYS A 17 11.544 -3.343 11.813 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.572 -6.018 12.949 1.00 0.00 H new ATOM 0 HB3 CYS A 17 10.023 -5.272 11.462 1.00 0.00 H new ATOM 264 N LYS A 18 9.996 -3.801 14.679 1.00 0.00 N ATOM 265 CA LYS A 18 8.882 -3.164 15.458 1.00 0.00 C ATOM 266 C LYS A 18 9.367 -1.970 16.268 1.00 0.00 C ATOM 267 O LYS A 18 8.578 -1.124 16.641 1.00 0.00 O ATOM 268 CB LYS A 18 8.234 -4.214 16.418 1.00 0.00 C ATOM 269 CG LYS A 18 6.766 -4.513 15.999 1.00 0.00 C ATOM 270 CD LYS A 18 6.698 -5.359 14.704 1.00 0.00 C ATOM 271 CE LYS A 18 5.207 -5.650 14.411 1.00 0.00 C ATOM 272 NZ LYS A 18 5.064 -6.552 13.230 1.00 0.00 N ATOM 0 H LYS A 18 10.523 -4.531 15.158 1.00 0.00 H new ATOM 0 HA LYS A 18 8.143 -2.808 14.740 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.816 -5.135 16.403 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.256 -3.840 17.442 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.258 -5.042 16.806 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.233 -3.574 15.848 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.154 -4.822 13.872 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.253 -6.289 14.825 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.744 -6.110 15.284 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.679 -4.715 14.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.056 -6.734 13.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.487 -6.100 12.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.550 -7.452 13.420 1.00 0.00 H new ATOM 286 N HIS A 19 10.640 -1.912 16.559 1.00 0.00 N ATOM 287 CA HIS A 19 11.149 -0.767 17.339 1.00 0.00 C ATOM 288 C HIS A 19 11.535 0.389 16.423 1.00 0.00 C ATOM 289 O HIS A 19 11.256 1.524 16.762 1.00 0.00 O ATOM 290 CB HIS A 19 12.350 -1.225 18.126 1.00 0.00 C ATOM 291 CG HIS A 19 12.023 -2.364 19.010 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.911 -2.974 18.953 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.749 -2.989 19.998 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.927 -3.901 19.822 1.00 0.00 C ATOM 295 NE2 HIS A 19 12.039 -3.969 20.510 1.00 0.00 N ATOM 0 H HIS A 19 11.337 -2.606 16.289 1.00 0.00 H new ATOM 0 HA HIS A 19 10.368 -0.411 18.011 1.00 0.00 H new ATOM 0 HB2 HIS A 19 13.146 -1.514 17.440 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.730 -0.397 18.725 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.748 -2.716 20.305 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.097 -4.573 19.979 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.291 -4.619 21.255 1.00 0.00 H new ATOM 303 N SER A 20 12.148 0.123 15.295 1.00 0.00 N ATOM 304 CA SER A 20 12.525 1.257 14.418 1.00 0.00 C ATOM 305 C SER A 20 11.456 1.491 13.344 1.00 0.00 C ATOM 306 O SER A 20 11.451 0.877 12.297 1.00 0.00 O ATOM 307 CB SER A 20 13.891 0.902 13.831 1.00 0.00 C ATOM 308 OG SER A 20 14.735 0.840 14.970 1.00 0.00 O ATOM 0 H SER A 20 12.395 -0.807 14.956 1.00 0.00 H new ATOM 0 HA SER A 20 12.589 2.197 14.966 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.864 -0.049 13.299 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.231 1.655 13.120 1.00 0.00 H new ATOM 0 HG SER A 20 15.646 0.613 14.690 1.00 0.00 H new ATOM 314 N MET A 21 10.548 2.391 13.603 1.00 0.00 N ATOM 315 CA MET A 21 9.458 2.693 12.624 1.00 0.00 C ATOM 316 C MET A 21 9.996 2.933 11.227 1.00 0.00 C ATOM 317 O MET A 21 9.386 2.516 10.274 1.00 0.00 O ATOM 318 CB MET A 21 8.696 3.947 13.062 1.00 0.00 C ATOM 319 CG MET A 21 8.056 3.745 14.438 1.00 0.00 C ATOM 320 SD MET A 21 7.685 5.285 15.307 1.00 0.00 S ATOM 321 CE MET A 21 9.385 5.587 15.854 1.00 0.00 C ATOM 0 H MET A 21 10.512 2.939 14.463 1.00 0.00 H new ATOM 0 HA MET A 21 8.801 1.824 12.603 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.376 4.798 13.094 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.925 4.183 12.329 1.00 0.00 H new ATOM 0 HG2 MET A 21 7.134 3.176 14.319 1.00 0.00 H new ATOM 0 HG3 MET A 21 8.725 3.144 15.054 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.459 5.410 16.927 1.00 0.00 H new ATOM 0 HE2 MET A 21 10.062 4.913 15.328 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.659 6.619 15.637 1.00 0.00 H new ATOM 331 N LYS A 22 11.108 3.597 11.113 1.00 0.00 N ATOM 332 CA LYS A 22 11.646 3.842 9.750 1.00 0.00 C ATOM 333 C LYS A 22 12.088 2.522 9.148 1.00 0.00 C ATOM 334 O LYS A 22 11.971 2.305 7.958 1.00 0.00 O ATOM 335 CB LYS A 22 12.827 4.824 9.863 1.00 0.00 C ATOM 336 CG LYS A 22 13.408 5.116 8.459 1.00 0.00 C ATOM 337 CD LYS A 22 14.683 5.952 8.585 1.00 0.00 C ATOM 338 CE LYS A 22 14.393 7.359 9.109 1.00 0.00 C ATOM 339 NZ LYS A 22 15.666 8.134 9.121 1.00 0.00 N ATOM 0 H LYS A 22 11.658 3.974 11.885 1.00 0.00 H new ATOM 0 HA LYS A 22 10.885 4.276 9.101 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.496 5.752 10.329 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.600 4.403 10.505 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.626 4.180 7.945 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.673 5.648 7.855 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.381 5.451 9.256 1.00 0.00 H new ATOM 0 HD3 LYS A 22 15.170 6.020 7.612 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.655 7.853 8.477 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.971 7.309 10.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.484 9.095 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.355 7.661 9.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.049 8.188 8.155 1.00 0.00 H new ATOM 353 N TYR A 23 12.567 1.661 9.989 1.00 0.00 N ATOM 354 CA TYR A 23 13.031 0.355 9.486 1.00 0.00 C ATOM 355 C TYR A 23 11.873 -0.378 8.880 1.00 0.00 C ATOM 356 O TYR A 23 11.992 -0.904 7.792 1.00 0.00 O ATOM 357 CB TYR A 23 13.632 -0.420 10.652 1.00 0.00 C ATOM 358 CG TYR A 23 15.105 -0.027 10.811 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.553 1.272 10.646 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.013 -1.008 11.114 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.889 1.568 10.781 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.350 -0.717 11.250 1.00 0.00 C ATOM 363 CZ TYR A 23 17.794 0.577 11.081 1.00 0.00 C ATOM 364 OH TYR A 23 19.128 0.897 11.194 1.00 0.00 O ATOM 0 H TYR A 23 12.656 1.805 10.995 1.00 0.00 H new ATOM 0 HA TYR A 23 13.792 0.478 8.715 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.084 -0.204 11.569 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.546 -1.492 10.475 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.850 2.057 10.410 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.673 -2.024 11.248 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.230 2.585 10.651 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.052 -1.502 11.489 1.00 0.00 H new ATOM 0 HH TYR A 23 19.641 0.090 11.410 1.00 0.00 H new ATOM 374 N ARG A 24 10.766 -0.403 9.565 1.00 0.00 N ATOM 375 CA ARG A 24 9.619 -1.125 8.977 1.00 0.00 C ATOM 376 C ARG A 24 8.851 -0.245 7.932 1.00 0.00 C ATOM 377 O ARG A 24 8.469 -0.698 6.877 1.00 0.00 O ATOM 378 CB ARG A 24 8.778 -1.576 10.222 1.00 0.00 C ATOM 379 CG ARG A 24 8.189 -0.414 11.039 1.00 0.00 C ATOM 380 CD ARG A 24 6.801 -0.096 10.464 1.00 0.00 C ATOM 381 NE ARG A 24 5.815 -1.071 11.016 1.00 0.00 N ATOM 382 CZ ARG A 24 4.561 -0.903 10.738 1.00 0.00 C ATOM 383 NH1 ARG A 24 4.196 -1.137 9.516 1.00 0.00 N ATOM 384 NH2 ARG A 24 3.776 -0.512 11.695 1.00 0.00 N ATOM 0 H ARG A 24 10.612 0.031 10.475 1.00 0.00 H new ATOM 0 HA ARG A 24 9.903 -1.992 8.380 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.964 -2.217 9.884 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.409 -2.180 10.873 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.114 -0.686 12.092 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.837 0.461 10.981 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.510 0.922 10.723 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.821 -0.155 9.376 1.00 0.00 H new ATOM 0 HE ARG A 24 6.121 -1.851 11.598 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.885 -1.438 8.827 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.220 -1.020 9.244 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.153 -0.348 12.629 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.783 -0.369 11.513 1.00 0.00 H new ATOM 398 N LEU A 25 8.643 1.017 8.187 1.00 0.00 N ATOM 399 CA LEU A 25 7.911 1.899 7.239 1.00 0.00 C ATOM 400 C LEU A 25 8.730 2.388 6.047 1.00 0.00 C ATOM 401 O LEU A 25 8.209 3.141 5.246 1.00 0.00 O ATOM 402 CB LEU A 25 7.402 3.084 8.050 1.00 0.00 C ATOM 403 CG LEU A 25 6.084 2.739 8.794 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.068 3.473 10.157 1.00 0.00 C ATOM 405 CD2 LEU A 25 4.884 3.220 7.955 1.00 0.00 C ATOM 0 H LEU A 25 8.959 1.484 9.037 1.00 0.00 H new ATOM 0 HA LEU A 25 7.108 1.315 6.789 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.161 3.385 8.772 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.236 3.935 7.389 1.00 0.00 H new ATOM 0 HG LEU A 25 6.020 1.662 8.947 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.145 3.236 10.687 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.922 3.151 10.754 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.126 4.549 9.992 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.957 2.979 8.475 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.950 4.298 7.811 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.896 2.723 6.985 1.00 0.00 H new ATOM 417 N SER A 26 9.972 1.997 5.946 1.00 0.00 N ATOM 418 CA SER A 26 10.771 2.464 4.766 1.00 0.00 C ATOM 419 C SER A 26 11.841 1.458 4.372 1.00 0.00 C ATOM 420 O SER A 26 11.863 1.010 3.245 1.00 0.00 O ATOM 421 CB SER A 26 11.428 3.837 5.070 1.00 0.00 C ATOM 422 OG SER A 26 12.524 3.645 5.945 1.00 0.00 O ATOM 0 H SER A 26 10.461 1.392 6.606 1.00 0.00 H new ATOM 0 HA SER A 26 10.082 2.566 3.927 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.764 4.306 4.145 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.700 4.510 5.522 1.00 0.00 H new ATOM 0 HG SER A 26 12.195 3.374 6.827 1.00 0.00 H new ATOM 428 N PHE A 27 12.706 1.112 5.278 1.00 0.00 N ATOM 429 CA PHE A 27 13.779 0.118 4.905 1.00 0.00 C ATOM 430 C PHE A 27 13.302 -1.250 4.417 1.00 0.00 C ATOM 431 O PHE A 27 13.694 -1.714 3.364 1.00 0.00 O ATOM 432 CB PHE A 27 14.726 -0.255 6.061 1.00 0.00 C ATOM 433 CG PHE A 27 15.619 0.890 6.595 1.00 0.00 C ATOM 434 CD1 PHE A 27 15.368 2.231 6.347 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.731 0.562 7.354 1.00 0.00 C ATOM 436 CE1 PHE A 27 16.207 3.207 6.846 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.568 1.538 7.850 1.00 0.00 C ATOM 438 CZ PHE A 27 17.307 2.862 7.597 1.00 0.00 C ATOM 0 H PHE A 27 12.730 1.455 6.238 1.00 0.00 H new ATOM 0 HA PHE A 27 14.260 0.682 4.106 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.127 -0.639 6.887 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.371 -1.069 5.729 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.508 2.514 5.758 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.945 -0.476 7.560 1.00 0.00 H new ATOM 0 HE1 PHE A 27 15.999 4.248 6.646 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.430 1.261 8.438 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.961 3.628 7.985 1.00 0.00 H new ATOM 448 N CYS A 28 12.490 -1.831 5.256 1.00 0.00 N ATOM 449 CA CYS A 28 11.873 -3.165 5.072 1.00 0.00 C ATOM 450 C CYS A 28 10.455 -3.230 4.571 1.00 0.00 C ATOM 451 O CYS A 28 9.769 -4.187 4.905 1.00 0.00 O ATOM 452 CB CYS A 28 11.985 -3.808 6.403 1.00 0.00 C ATOM 453 SG CYS A 28 13.623 -3.631 7.155 1.00 0.00 S ATOM 0 H CYS A 28 12.212 -1.389 6.132 1.00 0.00 H new ATOM 0 HA CYS A 28 12.403 -3.664 4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.239 -3.376 7.070 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.751 -4.868 6.306 1.00 0.00 H new ATOM 458 N ARG A 29 10.020 -2.279 3.794 1.00 0.00 N ATOM 459 CA ARG A 29 8.622 -2.330 3.284 1.00 0.00 C ATOM 460 C ARG A 29 8.324 -3.577 2.420 1.00 0.00 C ATOM 461 O ARG A 29 7.347 -3.611 1.702 1.00 0.00 O ATOM 462 CB ARG A 29 8.382 -1.036 2.498 1.00 0.00 C ATOM 463 CG ARG A 29 8.409 0.173 3.445 1.00 0.00 C ATOM 464 CD ARG A 29 8.042 1.413 2.615 1.00 0.00 C ATOM 465 NE ARG A 29 6.599 1.297 2.265 1.00 0.00 N ATOM 466 CZ ARG A 29 5.989 2.303 1.720 1.00 0.00 C ATOM 467 NH1 ARG A 29 5.822 3.356 2.457 1.00 0.00 N ATOM 468 NH2 ARG A 29 5.590 2.196 0.491 1.00 0.00 N ATOM 0 H ARG A 29 10.567 -1.473 3.491 1.00 0.00 H new ATOM 0 HA ARG A 29 7.939 -2.413 4.129 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.146 -0.922 1.729 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.420 -1.085 1.987 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.702 0.036 4.263 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.396 0.289 3.892 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.228 2.325 3.183 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.653 1.468 1.714 1.00 0.00 H new ATOM 0 HE ARG A 29 6.094 0.431 2.453 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.165 3.366 3.418 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.348 4.175 2.076 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.758 1.333 -0.026 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.108 2.975 0.042 1.00 0.00 H new ATOM 482 N LYS A 30 9.181 -4.560 2.499 1.00 0.00 N ATOM 483 CA LYS A 30 9.019 -5.812 1.750 1.00 0.00 C ATOM 484 C LYS A 30 8.193 -6.723 2.654 1.00 0.00 C ATOM 485 O LYS A 30 7.384 -7.473 2.150 1.00 0.00 O ATOM 486 CB LYS A 30 10.422 -6.407 1.452 1.00 0.00 C ATOM 487 CG LYS A 30 11.348 -6.637 2.700 1.00 0.00 C ATOM 488 CD LYS A 30 10.971 -7.916 3.476 1.00 0.00 C ATOM 489 CE LYS A 30 12.232 -8.570 4.058 1.00 0.00 C ATOM 490 NZ LYS A 30 11.855 -9.824 4.772 1.00 0.00 N ATOM 0 H LYS A 30 10.018 -4.531 3.081 1.00 0.00 H new ATOM 0 HA LYS A 30 8.521 -5.678 0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.290 -7.361 0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.938 -5.742 0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.386 -6.705 2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.279 -5.776 3.365 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.275 -7.672 4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.461 -8.616 2.814 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.941 -8.792 3.261 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.728 -7.883 4.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.708 -10.268 5.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.193 -9.599 5.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.400 -10.480 4.105 1.00 0.00 H new ATOM 504 N THR A 31 8.393 -6.637 3.954 1.00 0.00 N ATOM 505 CA THR A 31 7.590 -7.538 4.869 1.00 0.00 C ATOM 506 C THR A 31 7.728 -7.071 6.306 1.00 0.00 C ATOM 507 O THR A 31 6.767 -6.693 6.945 1.00 0.00 O ATOM 508 CB THR A 31 8.070 -9.033 4.799 1.00 0.00 C ATOM 509 OG1 THR A 31 7.845 -9.600 3.511 1.00 0.00 O ATOM 510 CG2 THR A 31 7.293 -9.993 5.708 1.00 0.00 C ATOM 0 H THR A 31 9.051 -6.008 4.413 1.00 0.00 H new ATOM 0 HA THR A 31 6.554 -7.484 4.535 1.00 0.00 H new ATOM 0 HB THR A 31 9.118 -8.954 5.087 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.296 -8.990 2.976 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.690 -11.002 5.596 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.396 -9.675 6.746 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.239 -9.985 5.429 1.00 0.00 H new ATOM 518 N CYS A 32 8.945 -7.084 6.784 1.00 0.00 N ATOM 519 CA CYS A 32 9.187 -6.645 8.213 1.00 0.00 C ATOM 520 C CYS A 32 8.589 -5.289 8.455 1.00 0.00 C ATOM 521 O CYS A 32 8.189 -4.900 9.540 1.00 0.00 O ATOM 522 CB CYS A 32 10.655 -6.513 8.493 1.00 0.00 C ATOM 523 SG CYS A 32 11.262 -7.540 9.858 1.00 0.00 S ATOM 0 H CYS A 32 9.776 -7.372 6.267 1.00 0.00 H new ATOM 0 HA CYS A 32 8.734 -7.400 8.855 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.208 -6.770 7.589 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.876 -5.469 8.716 1.00 0.00 H new ATOM 528 N GLY A 33 8.607 -4.638 7.337 1.00 0.00 N ATOM 529 CA GLY A 33 8.099 -3.291 7.274 1.00 0.00 C ATOM 530 C GLY A 33 6.647 -3.114 6.982 1.00 0.00 C ATOM 531 O GLY A 33 5.990 -2.330 7.644 1.00 0.00 O ATOM 0 H GLY A 33 8.964 -5.007 6.456 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.312 -2.807 8.227 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.663 -2.754 6.511 1.00 0.00 H new ATOM 535 N THR A 34 6.190 -3.855 6.019 1.00 0.00 N ATOM 536 CA THR A 34 4.754 -3.715 5.664 1.00 0.00 C ATOM 537 C THR A 34 4.074 -4.885 4.925 1.00 0.00 C ATOM 538 O THR A 34 3.165 -4.640 4.157 1.00 0.00 O ATOM 539 CB THR A 34 4.636 -2.394 4.815 1.00 0.00 C ATOM 540 OG1 THR A 34 5.931 -1.899 4.507 1.00 0.00 O ATOM 541 CG2 THR A 34 4.029 -1.199 5.593 1.00 0.00 C ATOM 0 H THR A 34 6.727 -4.532 5.476 1.00 0.00 H new ATOM 0 HA THR A 34 4.209 -3.698 6.608 1.00 0.00 H new ATOM 0 HB THR A 34 4.021 -2.684 3.963 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.850 -1.078 3.978 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.981 -0.327 4.941 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.025 -1.456 5.930 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.654 -0.972 6.457 1.00 0.00 H new ATOM 549 N CYS A 35 4.473 -6.100 5.160 1.00 0.00 N ATOM 550 CA CYS A 35 3.847 -7.263 4.462 1.00 0.00 C ATOM 551 C CYS A 35 4.179 -8.563 5.225 1.00 0.00 C ATOM 552 O CYS A 35 4.673 -8.433 6.335 1.00 0.00 O ATOM 553 CB CYS A 35 4.388 -7.309 2.992 1.00 0.00 C ATOM 554 SG CYS A 35 3.378 -6.668 1.625 1.00 0.00 S ATOM 555 OXT CYS A 35 3.926 -9.617 4.666 1.00 0.00 O ATOM 0 H CYS A 35 5.216 -6.345 5.814 1.00 0.00 H new ATOM 0 HA CYS A 35 2.762 -7.160 4.436 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.333 -6.765 2.978 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.616 -8.350 2.764 1.00 0.00 H new TER 560 CYS A 35