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 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 31 THR OG1 : rot -18:sc= 0.694 USER MOD Set 2.1: A 16 GLN : amide:sc= -2.06 K(o=-2.7,f=-4.1!) USER MOD Set 2.2: A 23 TYR OH : rot 113:sc= -0.668 USER MOD Single : A 1 ARG N :NH3+ -139:sc= -1.88 (180deg=-3.34!) USER MOD Single : A 2 SER OG : rot 24:sc= 0.64 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 176:sc= -1.48! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -1.91 X(o=-1.9,f=-1.8!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0388 USER MOD Single : A 21 MET CE :methyl 159:sc= -2.42 (180deg=-2.8!) USER MOD Single : A 22 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.155) USER MOD Single : A 26 SER OG : rot 5:sc= 0.419 USER MOD Single : A 34 THR OG1 : rot 180:sc= -1.49! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.477 2.492 -4.158 1.00 0.00 N ATOM 2 CA ARG A 1 3.125 1.691 -3.075 1.00 0.00 C ATOM 3 C ARG A 1 3.487 0.266 -3.536 1.00 0.00 C ATOM 4 O ARG A 1 2.632 -0.521 -3.893 1.00 0.00 O ATOM 5 CB ARG A 1 2.178 1.582 -1.846 1.00 0.00 C ATOM 6 CG ARG A 1 2.235 2.844 -0.938 1.00 0.00 C ATOM 7 CD ARG A 1 1.854 4.117 -1.713 1.00 0.00 C ATOM 8 NE ARG A 1 0.493 3.910 -2.288 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.436 4.795 -2.084 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.331 5.950 -2.665 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.426 4.483 -1.308 1.00 0.00 N ATOM 0 H1 ARG A 1 2.848 3.463 -4.141 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.683 2.059 -5.081 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.448 2.512 -4.007 1.00 0.00 H new ATOM 0 HA ARG A 1 4.044 2.213 -2.809 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.155 1.432 -2.191 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.448 0.704 -1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.559 2.716 -0.093 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.239 2.953 -0.529 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.862 4.984 -1.052 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.577 4.313 -2.504 1.00 0.00 H new ATOM 0 HE ARG A 1 0.292 3.076 -2.840 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.468 6.147 -3.267 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.048 6.661 -2.520 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.463 3.561 -0.874 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.168 5.160 -1.131 1.00 0.00 H new ATOM 27 N SER A 2 4.759 -0.022 -3.515 1.00 0.00 N ATOM 28 CA SER A 2 5.272 -1.360 -3.922 1.00 0.00 C ATOM 29 C SER A 2 5.989 -1.911 -2.687 1.00 0.00 C ATOM 30 O SER A 2 6.808 -1.201 -2.130 1.00 0.00 O ATOM 31 CB SER A 2 6.234 -1.152 -5.100 1.00 0.00 C ATOM 32 OG SER A 2 7.151 -0.166 -4.629 1.00 0.00 O ATOM 0 H SER A 2 5.484 0.634 -3.224 1.00 0.00 H new ATOM 0 HA SER A 2 4.497 -2.055 -4.245 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.745 -2.077 -5.366 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.706 -0.812 -5.991 1.00 0.00 H new ATOM 0 HG SER A 2 7.171 -0.179 -3.649 1.00 0.00 H new ATOM 38 N CYS A 3 5.694 -3.121 -2.289 1.00 0.00 N ATOM 39 CA CYS A 3 6.384 -3.669 -1.082 1.00 0.00 C ATOM 40 C CYS A 3 7.786 -4.153 -1.441 1.00 0.00 C ATOM 41 O CYS A 3 7.963 -5.184 -2.066 1.00 0.00 O ATOM 42 CB CYS A 3 5.555 -4.825 -0.512 1.00 0.00 C ATOM 43 SG CYS A 3 4.092 -4.380 0.460 1.00 0.00 S ATOM 0 H CYS A 3 5.020 -3.743 -2.736 1.00 0.00 H new ATOM 0 HA CYS A 3 6.478 -2.882 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.233 -5.454 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.207 -5.434 0.115 1.00 0.00 H new ATOM 48 N ILE A 4 8.746 -3.376 -1.020 1.00 0.00 N ATOM 49 CA ILE A 4 10.172 -3.692 -1.282 1.00 0.00 C ATOM 50 C ILE A 4 10.986 -3.129 -0.128 1.00 0.00 C ATOM 51 O ILE A 4 10.517 -2.324 0.648 1.00 0.00 O ATOM 52 CB ILE A 4 10.625 -3.037 -2.640 1.00 0.00 C ATOM 53 CG1 ILE A 4 10.348 -1.495 -2.602 1.00 0.00 C ATOM 54 CG2 ILE A 4 9.862 -3.686 -3.822 1.00 0.00 C ATOM 55 CD1 ILE A 4 10.786 -0.804 -3.921 1.00 0.00 C ATOM 0 H ILE A 4 8.594 -2.516 -0.493 1.00 0.00 H new ATOM 0 HA ILE A 4 10.321 -4.769 -1.361 1.00 0.00 H new ATOM 0 HB ILE A 4 11.693 -3.203 -2.778 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.285 -1.320 -2.434 1.00 0.00 H new ATOM 0 HG13 ILE A 4 10.881 -1.049 -1.762 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.182 -3.227 -4.757 1.00 0.00 H new ATOM 0 HG22 ILE A 4 10.076 -4.754 -3.851 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.791 -3.534 -3.691 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.579 0.264 -3.858 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.854 -0.958 -4.075 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.233 -1.232 -4.757 1.00 0.00 H new ATOM 67 N ASP A 5 12.194 -3.589 -0.072 1.00 0.00 N ATOM 68 CA ASP A 5 13.155 -3.175 0.975 1.00 0.00 C ATOM 69 C ASP A 5 14.463 -2.652 0.390 1.00 0.00 C ATOM 70 O ASP A 5 14.840 -3.065 -0.689 1.00 0.00 O ATOM 71 CB ASP A 5 13.482 -4.360 1.821 1.00 0.00 C ATOM 72 CG ASP A 5 14.225 -5.415 0.975 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.552 -6.081 0.205 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.432 -5.484 1.151 1.00 0.00 O ATOM 0 H ASP A 5 12.571 -4.264 -0.738 1.00 0.00 H new ATOM 0 HA ASP A 5 12.687 -2.375 1.549 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.100 -4.056 2.666 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.568 -4.788 2.233 1.00 0.00 H new ATOM 79 N THR A 6 15.118 -1.784 1.107 1.00 0.00 N ATOM 80 CA THR A 6 16.428 -1.249 0.591 1.00 0.00 C ATOM 81 C THR A 6 17.429 -2.274 1.158 1.00 0.00 C ATOM 82 O THR A 6 18.449 -2.603 0.590 1.00 0.00 O ATOM 83 CB THR A 6 16.745 0.127 1.179 1.00 0.00 C ATOM 84 OG1 THR A 6 15.520 0.831 1.051 1.00 0.00 O ATOM 85 CG2 THR A 6 17.674 0.918 0.245 1.00 0.00 C ATOM 0 H THR A 6 14.819 -1.421 2.012 1.00 0.00 H new ATOM 0 HA THR A 6 16.441 -1.129 -0.492 1.00 0.00 H new ATOM 0 HB THR A 6 17.174 0.024 2.176 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.625 1.738 1.408 1.00 0.00 H new ATOM 0 HG21 THR A 6 17.886 1.893 0.683 1.00 0.00 H new ATOM 0 HG22 THR A 6 18.607 0.370 0.110 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.189 1.052 -0.722 1.00 0.00 H new ATOM 93 N ILE A 7 17.053 -2.733 2.318 1.00 0.00 N ATOM 94 CA ILE A 7 17.785 -3.738 3.121 1.00 0.00 C ATOM 95 C ILE A 7 16.575 -4.364 3.833 1.00 0.00 C ATOM 96 O ILE A 7 15.687 -3.614 4.195 1.00 0.00 O ATOM 97 CB ILE A 7 18.774 -3.036 4.089 1.00 0.00 C ATOM 98 CG1 ILE A 7 18.068 -2.152 5.090 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.744 -2.143 3.295 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.577 -2.963 6.300 1.00 0.00 C ATOM 0 H ILE A 7 16.195 -2.419 2.771 1.00 0.00 H new ATOM 0 HA ILE A 7 18.417 -4.448 2.587 1.00 0.00 H new ATOM 0 HB ILE A 7 19.302 -3.829 4.619 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.745 -1.366 5.426 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.221 -1.660 4.611 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.434 -1.654 3.983 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.307 -2.754 2.589 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.179 -1.387 2.750 1.00 0.00 H new ATOM 0 HD11 ILE A 7 17.073 -2.299 7.003 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.881 -3.732 5.964 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.428 -3.434 6.792 1.00 0.00 H new ATOM 112 N PRO A 8 16.487 -5.654 4.030 1.00 0.00 N ATOM 113 CA PRO A 8 15.350 -6.262 4.735 1.00 0.00 C ATOM 114 C PRO A 8 15.886 -6.614 6.128 1.00 0.00 C ATOM 115 O PRO A 8 16.513 -5.877 6.860 1.00 0.00 O ATOM 116 CB PRO A 8 15.055 -7.413 3.795 1.00 0.00 C ATOM 117 CG PRO A 8 16.481 -8.000 3.533 1.00 0.00 C ATOM 118 CD PRO A 8 17.414 -6.740 3.611 1.00 0.00 C ATOM 0 HA PRO A 8 14.437 -5.696 4.924 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.389 -8.148 4.248 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.578 -7.075 2.875 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.751 -8.747 4.280 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.543 -8.486 2.559 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.221 -6.880 4.331 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.879 -6.523 2.649 1.00 0.00 H new ATOM 126 N LYS A 9 15.565 -7.842 6.351 1.00 0.00 N ATOM 127 CA LYS A 9 15.854 -8.666 7.533 1.00 0.00 C ATOM 128 C LYS A 9 17.287 -8.431 7.977 1.00 0.00 C ATOM 129 O LYS A 9 17.617 -8.474 9.145 1.00 0.00 O ATOM 130 CB LYS A 9 15.628 -10.058 7.063 1.00 0.00 C ATOM 131 CG LYS A 9 15.631 -11.026 8.249 1.00 0.00 C ATOM 132 CD LYS A 9 15.102 -12.380 7.758 1.00 0.00 C ATOM 133 CE LYS A 9 15.142 -13.377 8.918 1.00 0.00 C ATOM 134 NZ LYS A 9 14.508 -14.659 8.494 1.00 0.00 N ATOM 0 H LYS A 9 15.040 -8.371 5.655 1.00 0.00 H new ATOM 0 HA LYS A 9 15.232 -8.435 8.398 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.676 -10.121 6.536 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.405 -10.340 6.353 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.639 -11.134 8.650 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.006 -10.642 9.055 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.083 -12.274 7.387 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.708 -12.743 6.928 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.173 -13.553 9.225 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.618 -12.968 9.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.535 -15.337 9.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.520 -14.484 8.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.027 -15.051 7.682 1.00 0.00 H new ATOM 148 N SER A 10 18.093 -8.181 6.985 1.00 0.00 N ATOM 149 CA SER A 10 19.538 -7.936 7.241 1.00 0.00 C ATOM 150 C SER A 10 19.738 -6.924 8.374 1.00 0.00 C ATOM 151 O SER A 10 20.674 -7.038 9.139 1.00 0.00 O ATOM 152 CB SER A 10 20.126 -7.483 5.899 1.00 0.00 C ATOM 153 OG SER A 10 19.511 -8.403 4.988 1.00 0.00 O ATOM 0 H SER A 10 17.813 -8.136 6.005 1.00 0.00 H new ATOM 0 HA SER A 10 20.055 -8.830 7.589 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.872 -6.448 5.669 1.00 0.00 H new ATOM 0 HB3 SER A 10 21.213 -7.556 5.883 1.00 0.00 H new ATOM 0 HG SER A 10 19.762 -8.171 4.070 1.00 0.00 H new ATOM 159 N ARG A 11 18.864 -5.958 8.452 1.00 0.00 N ATOM 160 CA ARG A 11 18.978 -4.947 9.531 1.00 0.00 C ATOM 161 C ARG A 11 17.553 -4.841 10.090 1.00 0.00 C ATOM 162 O ARG A 11 17.126 -3.827 10.604 1.00 0.00 O ATOM 163 CB ARG A 11 19.447 -3.616 8.946 1.00 0.00 C ATOM 164 CG ARG A 11 20.611 -3.839 7.934 1.00 0.00 C ATOM 165 CD ARG A 11 21.056 -2.475 7.365 1.00 0.00 C ATOM 166 NE ARG A 11 21.543 -1.621 8.495 1.00 0.00 N ATOM 167 CZ ARG A 11 21.333 -0.339 8.469 1.00 0.00 C ATOM 168 NH1 ARG A 11 22.213 0.410 7.889 1.00 0.00 N ATOM 169 NH2 ARG A 11 20.261 0.121 9.024 1.00 0.00 N ATOM 0 H ARG A 11 18.078 -5.829 7.814 1.00 0.00 H new ATOM 0 HA ARG A 11 19.700 -5.214 10.302 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.615 -3.119 8.447 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.777 -2.957 9.749 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.449 -4.332 8.428 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.286 -4.495 7.126 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.846 -2.613 6.627 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.225 -1.989 6.855 1.00 0.00 H new ATOM 0 HE ARG A 11 22.037 -2.044 9.281 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.042 -0.009 7.469 1.00 0.00 H new ATOM 0 HH12 ARG A 11 22.078 1.420 7.851 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.603 -0.518 9.469 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.073 1.124 9.017 1.00 0.00 H new ATOM 183 N CYS A 12 16.842 -5.926 9.965 1.00 0.00 N ATOM 184 CA CYS A 12 15.446 -6.020 10.447 1.00 0.00 C ATOM 185 C CYS A 12 15.203 -7.318 11.180 1.00 0.00 C ATOM 186 O CYS A 12 15.176 -8.392 10.611 1.00 0.00 O ATOM 187 CB CYS A 12 14.445 -6.002 9.343 1.00 0.00 C ATOM 188 SG CYS A 12 13.575 -4.446 9.005 1.00 0.00 S ATOM 0 H CYS A 12 17.190 -6.781 9.531 1.00 0.00 H new ATOM 0 HA CYS A 12 15.323 -5.150 11.092 1.00 0.00 H new ATOM 0 HB2 CYS A 12 14.952 -6.306 8.428 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.695 -6.763 9.560 1.00 0.00 H new ATOM 193 N THR A 13 15.018 -7.165 12.438 1.00 0.00 N ATOM 194 CA THR A 13 14.761 -8.324 13.317 1.00 0.00 C ATOM 195 C THR A 13 13.599 -7.817 14.118 1.00 0.00 C ATOM 196 O THR A 13 13.383 -6.625 14.078 1.00 0.00 O ATOM 197 CB THR A 13 16.082 -8.540 14.046 1.00 0.00 C ATOM 198 OG1 THR A 13 16.384 -7.280 14.644 1.00 0.00 O ATOM 199 CG2 THR A 13 17.141 -8.700 12.912 1.00 0.00 C ATOM 0 H THR A 13 15.033 -6.264 12.915 1.00 0.00 H new ATOM 0 HA THR A 13 14.497 -9.297 12.903 1.00 0.00 H new ATOM 0 HB THR A 13 16.061 -9.369 14.753 1.00 0.00 H new ATOM 0 HG1 THR A 13 17.229 -7.346 15.136 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.125 -8.860 13.353 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.880 -9.555 12.288 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.160 -7.797 12.301 1.00 0.00 H new ATOM 207 N ALA A 14 12.872 -8.642 14.818 1.00 0.00 N ATOM 208 CA ALA A 14 11.714 -8.095 15.601 1.00 0.00 C ATOM 209 C ALA A 14 12.095 -6.782 16.281 1.00 0.00 C ATOM 210 O ALA A 14 11.301 -5.877 16.435 1.00 0.00 O ATOM 211 CB ALA A 14 11.291 -9.127 16.656 1.00 0.00 C ATOM 0 H ALA A 14 13.019 -9.649 14.886 1.00 0.00 H new ATOM 0 HA ALA A 14 10.885 -7.898 14.921 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.450 -8.737 17.229 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.995 -10.052 16.162 1.00 0.00 H new ATOM 0 HB3 ALA A 14 12.127 -9.325 17.327 1.00 0.00 H new ATOM 217 N PHE A 15 13.345 -6.729 16.639 1.00 0.00 N ATOM 218 CA PHE A 15 13.851 -5.517 17.317 1.00 0.00 C ATOM 219 C PHE A 15 13.806 -4.319 16.369 1.00 0.00 C ATOM 220 O PHE A 15 13.284 -3.304 16.768 1.00 0.00 O ATOM 221 CB PHE A 15 15.294 -5.818 17.801 1.00 0.00 C ATOM 222 CG PHE A 15 15.677 -4.939 19.003 1.00 0.00 C ATOM 223 CD1 PHE A 15 15.377 -5.363 20.286 1.00 0.00 C ATOM 224 CD2 PHE A 15 16.325 -3.729 18.836 1.00 0.00 C ATOM 225 CE1 PHE A 15 15.718 -4.597 21.382 1.00 0.00 C ATOM 226 CE2 PHE A 15 16.668 -2.963 19.930 1.00 0.00 C ATOM 227 CZ PHE A 15 16.366 -3.394 21.206 1.00 0.00 C ATOM 0 H PHE A 15 14.031 -7.469 16.491 1.00 0.00 H new ATOM 0 HA PHE A 15 13.228 -5.260 18.173 1.00 0.00 H new ATOM 0 HB2 PHE A 15 15.375 -6.869 18.077 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.996 -5.647 16.985 1.00 0.00 H new ATOM 0 HD1 PHE A 15 14.870 -6.305 20.431 1.00 0.00 H new ATOM 0 HD2 PHE A 15 16.564 -3.381 17.842 1.00 0.00 H new ATOM 0 HE1 PHE A 15 15.477 -4.940 22.377 1.00 0.00 H new ATOM 0 HE2 PHE A 15 17.176 -2.021 19.788 1.00 0.00 H new ATOM 0 HZ PHE A 15 16.636 -2.792 22.061 1.00 0.00 H new ATOM 237 N GLN A 16 14.304 -4.396 15.161 1.00 0.00 N ATOM 238 CA GLN A 16 14.212 -3.154 14.301 1.00 0.00 C ATOM 239 C GLN A 16 12.946 -3.173 13.439 1.00 0.00 C ATOM 240 O GLN A 16 12.569 -2.181 12.853 1.00 0.00 O ATOM 241 CB GLN A 16 15.450 -3.021 13.363 1.00 0.00 C ATOM 242 CG GLN A 16 16.754 -3.125 14.182 1.00 0.00 C ATOM 243 CD GLN A 16 17.947 -2.500 13.431 1.00 0.00 C ATOM 244 OE1 GLN A 16 18.172 -1.305 13.429 1.00 0.00 O ATOM 245 NE2 GLN A 16 18.759 -3.264 12.772 1.00 0.00 N ATOM 0 H GLN A 16 14.749 -5.212 14.741 1.00 0.00 H new ATOM 0 HA GLN A 16 14.180 -2.302 14.980 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.426 -3.803 12.604 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.417 -2.066 12.838 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.623 -2.623 15.141 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.967 -4.172 14.397 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.605 -4.272 12.749 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.552 -2.858 12.276 1.00 0.00 H new ATOM 254 N CYS A 17 12.314 -4.310 13.396 1.00 0.00 N ATOM 255 CA CYS A 17 11.070 -4.479 12.599 1.00 0.00 C ATOM 256 C CYS A 17 10.000 -3.792 13.454 1.00 0.00 C ATOM 257 O CYS A 17 9.070 -3.227 12.911 1.00 0.00 O ATOM 258 CB CYS A 17 10.844 -6.001 12.430 1.00 0.00 C ATOM 259 SG CYS A 17 9.619 -6.698 11.296 1.00 0.00 S ATOM 0 H CYS A 17 12.615 -5.149 13.892 1.00 0.00 H new ATOM 0 HA CYS A 17 11.078 -4.050 11.597 1.00 0.00 H new ATOM 0 HB2 CYS A 17 11.806 -6.426 12.145 1.00 0.00 H new ATOM 0 HB3 CYS A 17 10.605 -6.390 13.420 1.00 0.00 H new ATOM 264 N LYS A 18 10.151 -3.855 14.765 1.00 0.00 N ATOM 265 CA LYS A 18 9.157 -3.206 15.657 1.00 0.00 C ATOM 266 C LYS A 18 9.667 -1.977 16.426 1.00 0.00 C ATOM 267 O LYS A 18 8.928 -1.027 16.589 1.00 0.00 O ATOM 268 CB LYS A 18 8.677 -4.249 16.639 1.00 0.00 C ATOM 269 CG LYS A 18 7.766 -5.281 15.921 1.00 0.00 C ATOM 270 CD LYS A 18 6.344 -5.217 16.532 1.00 0.00 C ATOM 271 CE LYS A 18 6.389 -5.646 18.012 1.00 0.00 C ATOM 272 NZ LYS A 18 5.050 -5.449 18.638 1.00 0.00 N ATOM 0 H LYS A 18 10.919 -4.328 15.241 1.00 0.00 H new ATOM 0 HA LYS A 18 8.361 -2.824 15.017 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.531 -4.757 17.088 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.128 -3.770 17.450 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.726 -5.067 14.853 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.177 -6.285 16.030 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.949 -4.205 16.450 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.670 -5.869 15.976 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.685 -6.692 18.088 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.139 -5.063 18.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.087 -5.740 19.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.784 -4.445 18.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.344 -6.024 18.136 1.00 0.00 H new ATOM 286 N HIS A 19 10.887 -1.980 16.903 1.00 0.00 N ATOM 287 CA HIS A 19 11.369 -0.794 17.651 1.00 0.00 C ATOM 288 C HIS A 19 11.816 0.378 16.779 1.00 0.00 C ATOM 289 O HIS A 19 12.207 1.395 17.314 1.00 0.00 O ATOM 290 CB HIS A 19 12.514 -1.243 18.539 1.00 0.00 C ATOM 291 CG HIS A 19 12.148 -2.394 19.391 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.975 -2.881 19.444 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.911 -3.157 20.247 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.995 -3.860 20.256 1.00 0.00 C ATOM 295 NE2 HIS A 19 12.165 -4.088 20.793 1.00 0.00 N ATOM 0 H HIS A 19 11.556 -2.743 16.806 1.00 0.00 H new ATOM 0 HA HIS A 19 10.525 -0.410 18.224 1.00 0.00 H new ATOM 0 HB2 HIS A 19 13.368 -1.511 17.918 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.828 -0.412 19.171 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.964 -3.011 20.440 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.121 -4.452 20.482 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.431 -4.807 21.466 1.00 0.00 H new ATOM 303 N SER A 20 11.792 0.267 15.477 1.00 0.00 N ATOM 304 CA SER A 20 12.207 1.394 14.618 1.00 0.00 C ATOM 305 C SER A 20 11.166 1.561 13.490 1.00 0.00 C ATOM 306 O SER A 20 11.186 0.818 12.533 1.00 0.00 O ATOM 307 CB SER A 20 13.565 1.002 14.139 1.00 0.00 C ATOM 308 OG SER A 20 14.369 0.980 15.315 1.00 0.00 O ATOM 0 H SER A 20 11.498 -0.570 14.974 1.00 0.00 H new ATOM 0 HA SER A 20 12.255 2.363 15.114 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.547 0.027 13.653 1.00 0.00 H new ATOM 0 HB3 SER A 20 13.949 1.715 13.410 1.00 0.00 H new ATOM 0 HG SER A 20 15.286 0.726 15.080 1.00 0.00 H new ATOM 314 N MET A 21 10.271 2.509 13.583 1.00 0.00 N ATOM 315 CA MET A 21 9.244 2.689 12.504 1.00 0.00 C ATOM 316 C MET A 21 9.863 2.949 11.135 1.00 0.00 C ATOM 317 O MET A 21 9.353 2.490 10.140 1.00 0.00 O ATOM 318 CB MET A 21 8.317 3.879 12.848 1.00 0.00 C ATOM 319 CG MET A 21 7.623 3.696 14.212 1.00 0.00 C ATOM 320 SD MET A 21 8.668 3.708 15.692 1.00 0.00 S ATOM 321 CE MET A 21 8.730 1.927 16.019 1.00 0.00 C ATOM 0 H MET A 21 10.203 3.169 14.358 1.00 0.00 H new ATOM 0 HA MET A 21 8.684 1.755 12.454 1.00 0.00 H new ATOM 0 HB2 MET A 21 8.899 4.801 12.858 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.562 3.987 12.069 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.879 4.486 14.319 1.00 0.00 H new ATOM 0 HG3 MET A 21 7.082 2.750 14.190 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.598 1.701 16.639 1.00 0.00 H new ATOM 0 HE2 MET A 21 7.823 1.621 16.539 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.807 1.386 15.076 1.00 0.00 H new ATOM 331 N LYS A 22 10.940 3.675 11.098 1.00 0.00 N ATOM 332 CA LYS A 22 11.565 3.946 9.763 1.00 0.00 C ATOM 333 C LYS A 22 12.118 2.628 9.191 1.00 0.00 C ATOM 334 O LYS A 22 12.345 2.483 8.004 1.00 0.00 O ATOM 335 CB LYS A 22 12.668 5.035 9.995 1.00 0.00 C ATOM 336 CG LYS A 22 12.946 5.854 8.701 1.00 0.00 C ATOM 337 CD LYS A 22 14.030 5.208 7.813 1.00 0.00 C ATOM 338 CE LYS A 22 14.037 5.910 6.435 1.00 0.00 C ATOM 339 NZ LYS A 22 14.320 7.371 6.570 1.00 0.00 N ATOM 0 H LYS A 22 11.410 4.086 11.905 1.00 0.00 H new ATOM 0 HA LYS A 22 10.854 4.323 9.028 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.353 5.709 10.792 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.589 4.556 10.328 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.022 5.949 8.130 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.258 6.862 8.973 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.008 5.299 8.286 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.832 4.143 7.692 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.789 5.450 5.794 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.072 5.768 5.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.452 7.788 5.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.521 7.837 7.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 15.184 7.507 7.132 1.00 0.00 H new ATOM 353 N TYR A 23 12.316 1.664 10.043 1.00 0.00 N ATOM 354 CA TYR A 23 12.845 0.375 9.545 1.00 0.00 C ATOM 355 C TYR A 23 11.716 -0.345 8.852 1.00 0.00 C ATOM 356 O TYR A 23 11.829 -0.706 7.693 1.00 0.00 O ATOM 357 CB TYR A 23 13.375 -0.428 10.734 1.00 0.00 C ATOM 358 CG TYR A 23 14.862 -0.141 10.872 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.300 1.122 11.214 1.00 0.00 C ATOM 360 CD2 TYR A 23 15.781 -1.141 10.656 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.642 1.377 11.340 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.120 -0.878 10.784 1.00 0.00 C ATOM 363 CZ TYR A 23 17.555 0.376 11.126 1.00 0.00 C ATOM 364 OH TYR A 23 18.900 0.622 11.262 1.00 0.00 O ATOM 0 H TYR A 23 12.137 1.714 11.046 1.00 0.00 H new ATOM 0 HA TYR A 23 13.664 0.517 8.840 1.00 0.00 H new ATOM 0 HB2 TYR A 23 12.847 -0.150 11.646 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.206 -1.494 10.580 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.584 1.913 11.383 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.448 -2.132 10.386 1.00 0.00 H new ATOM 0 HE1 TYR A 23 16.980 2.367 11.608 1.00 0.00 H new ATOM 0 HE2 TYR A 23 17.839 -1.666 10.614 1.00 0.00 H new ATOM 0 HH TYR A 23 19.248 0.122 12.030 1.00 0.00 H new ATOM 374 N ARG A 24 10.646 -0.533 9.563 1.00 0.00 N ATOM 375 CA ARG A 24 9.506 -1.238 8.935 1.00 0.00 C ATOM 376 C ARG A 24 8.834 -0.355 7.832 1.00 0.00 C ATOM 377 O ARG A 24 8.454 -0.844 6.790 1.00 0.00 O ATOM 378 CB ARG A 24 8.585 -1.596 10.125 1.00 0.00 C ATOM 379 CG ARG A 24 7.952 -0.366 10.796 1.00 0.00 C ATOM 380 CD ARG A 24 6.532 -0.240 10.247 1.00 0.00 C ATOM 381 NE ARG A 24 5.714 -1.247 10.987 1.00 0.00 N ATOM 382 CZ ARG A 24 5.456 -2.393 10.443 1.00 0.00 C ATOM 383 NH1 ARG A 24 4.441 -2.475 9.650 1.00 0.00 N ATOM 384 NH2 ARG A 24 6.247 -3.380 10.737 1.00 0.00 N ATOM 0 H ARG A 24 10.513 -0.237 10.530 1.00 0.00 H new ATOM 0 HA ARG A 24 9.790 -2.139 8.391 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.793 -2.259 9.776 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.160 -2.150 10.867 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.938 -0.482 11.880 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.530 0.532 10.579 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.143 0.767 10.399 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.510 -0.432 9.174 1.00 0.00 H new ATOM 0 HE ARG A 24 5.359 -1.032 11.919 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.868 -1.651 9.468 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.211 -3.364 9.206 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.031 -3.233 11.372 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.084 -4.302 10.333 1.00 0.00 H new ATOM 398 N LEU A 25 8.690 0.929 8.040 1.00 0.00 N ATOM 399 CA LEU A 25 8.054 1.814 7.027 1.00 0.00 C ATOM 400 C LEU A 25 8.995 2.235 5.900 1.00 0.00 C ATOM 401 O LEU A 25 8.578 2.919 4.984 1.00 0.00 O ATOM 402 CB LEU A 25 7.528 3.035 7.774 1.00 0.00 C ATOM 403 CG LEU A 25 6.137 2.740 8.400 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.036 3.445 9.765 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.031 3.295 7.468 1.00 0.00 C ATOM 0 H LEU A 25 8.994 1.407 8.888 1.00 0.00 H new ATOM 0 HA LEU A 25 7.255 1.263 6.532 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.231 3.319 8.557 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.453 3.881 7.091 1.00 0.00 H new ATOM 0 HG LEU A 25 6.013 1.664 8.526 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.061 3.241 10.209 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.820 3.074 10.425 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.155 4.520 9.629 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.053 3.091 7.903 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.159 4.371 7.352 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.102 2.814 6.492 1.00 0.00 H new ATOM 417 N SER A 26 10.244 1.852 5.967 1.00 0.00 N ATOM 418 CA SER A 26 11.174 2.255 4.861 1.00 0.00 C ATOM 419 C SER A 26 12.263 1.243 4.542 1.00 0.00 C ATOM 420 O SER A 26 12.464 0.985 3.372 1.00 0.00 O ATOM 421 CB SER A 26 11.828 3.610 5.202 1.00 0.00 C ATOM 422 OG SER A 26 10.783 4.569 5.064 1.00 0.00 O ATOM 0 H SER A 26 10.655 1.294 6.715 1.00 0.00 H new ATOM 0 HA SER A 26 10.553 2.322 3.968 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.232 3.610 6.214 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.656 3.829 4.528 1.00 0.00 H new ATOM 0 HG SER A 26 9.939 4.108 4.877 1.00 0.00 H new ATOM 428 N PHE A 27 12.958 0.675 5.489 1.00 0.00 N ATOM 429 CA PHE A 27 13.998 -0.306 5.032 1.00 0.00 C ATOM 430 C PHE A 27 13.363 -1.598 4.542 1.00 0.00 C ATOM 431 O PHE A 27 13.661 -2.033 3.451 1.00 0.00 O ATOM 432 CB PHE A 27 14.982 -0.744 6.136 1.00 0.00 C ATOM 433 CG PHE A 27 16.044 0.327 6.457 1.00 0.00 C ATOM 434 CD1 PHE A 27 16.814 0.871 5.444 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.263 0.761 7.751 1.00 0.00 C ATOM 436 CE1 PHE A 27 17.777 1.820 5.716 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.226 1.710 8.022 1.00 0.00 C ATOM 438 CZ PHE A 27 17.983 2.238 7.008 1.00 0.00 C ATOM 0 H PHE A 27 12.868 0.827 6.494 1.00 0.00 H new ATOM 0 HA PHE A 27 14.529 0.233 4.248 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.423 -0.976 7.042 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.482 -1.662 5.826 1.00 0.00 H new ATOM 0 HD1 PHE A 27 16.659 0.548 4.425 1.00 0.00 H new ATOM 0 HD2 PHE A 27 15.674 0.352 8.558 1.00 0.00 H new ATOM 0 HE1 PHE A 27 18.369 2.234 4.913 1.00 0.00 H new ATOM 0 HE2 PHE A 27 17.385 2.039 9.038 1.00 0.00 H new ATOM 0 HZ PHE A 27 18.738 2.979 7.224 1.00 0.00 H new ATOM 448 N CYS A 28 12.518 -2.142 5.381 1.00 0.00 N ATOM 449 CA CYS A 28 11.801 -3.408 5.101 1.00 0.00 C ATOM 450 C CYS A 28 10.374 -3.406 4.588 1.00 0.00 C ATOM 451 O CYS A 28 9.665 -4.362 4.860 1.00 0.00 O ATOM 452 CB CYS A 28 11.892 -4.151 6.385 1.00 0.00 C ATOM 453 SG CYS A 28 13.595 -4.209 6.999 1.00 0.00 S ATOM 0 H CYS A 28 12.292 -1.734 6.288 1.00 0.00 H new ATOM 0 HA CYS A 28 12.285 -3.843 4.227 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.252 -3.675 7.128 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.519 -5.166 6.247 1.00 0.00 H new ATOM 458 N ARG A 29 9.953 -2.405 3.866 1.00 0.00 N ATOM 459 CA ARG A 29 8.550 -2.384 3.340 1.00 0.00 C ATOM 460 C ARG A 29 8.246 -3.616 2.441 1.00 0.00 C ATOM 461 O ARG A 29 7.218 -3.689 1.800 1.00 0.00 O ATOM 462 CB ARG A 29 8.359 -1.113 2.530 1.00 0.00 C ATOM 463 CG ARG A 29 8.660 0.164 3.324 1.00 0.00 C ATOM 464 CD ARG A 29 8.462 1.351 2.354 1.00 0.00 C ATOM 465 NE ARG A 29 7.025 1.369 1.964 1.00 0.00 N ATOM 466 CZ ARG A 29 6.539 2.419 1.381 1.00 0.00 C ATOM 467 NH1 ARG A 29 6.307 3.466 2.113 1.00 0.00 N ATOM 468 NH2 ARG A 29 6.323 2.340 0.106 1.00 0.00 N ATOM 0 H ARG A 29 10.519 -1.595 3.614 1.00 0.00 H new ATOM 0 HA ARG A 29 7.865 -2.418 4.187 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.006 -1.148 1.654 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.332 -1.073 2.167 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.994 0.251 4.182 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.679 0.147 3.711 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.742 2.289 2.833 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.097 1.239 1.475 1.00 0.00 H new ATOM 0 HE ARG A 29 6.429 0.563 2.154 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.507 3.444 3.113 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.925 4.311 1.688 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.535 1.477 -0.395 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.941 3.141 -0.397 1.00 0.00 H new ATOM 482 N LYS A 30 9.147 -4.563 2.403 1.00 0.00 N ATOM 483 CA LYS A 30 8.968 -5.780 1.587 1.00 0.00 C ATOM 484 C LYS A 30 8.101 -6.704 2.405 1.00 0.00 C ATOM 485 O LYS A 30 7.290 -7.416 1.843 1.00 0.00 O ATOM 486 CB LYS A 30 10.365 -6.424 1.287 1.00 0.00 C ATOM 487 CG LYS A 30 11.255 -6.639 2.554 1.00 0.00 C ATOM 488 CD LYS A 30 10.951 -7.929 3.331 1.00 0.00 C ATOM 489 CE LYS A 30 11.620 -9.149 2.700 1.00 0.00 C ATOM 490 NZ LYS A 30 11.329 -10.326 3.569 1.00 0.00 N ATOM 0 H LYS A 30 10.024 -4.533 2.924 1.00 0.00 H new ATOM 0 HA LYS A 30 8.502 -5.568 0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.212 -7.385 0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.902 -5.789 0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.302 -6.650 2.250 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.126 -5.788 3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.292 -7.821 4.361 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.873 -8.085 3.367 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.240 -9.315 1.692 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.695 -8.994 2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.773 -11.175 3.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.710 -10.157 4.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.300 -10.468 3.628 1.00 0.00 H new ATOM 504 N THR A 31 8.276 -6.671 3.709 1.00 0.00 N ATOM 505 CA THR A 31 7.421 -7.593 4.529 1.00 0.00 C ATOM 506 C THR A 31 7.407 -7.182 5.966 1.00 0.00 C ATOM 507 O THR A 31 6.384 -6.834 6.519 1.00 0.00 O ATOM 508 CB THR A 31 7.930 -9.065 4.467 1.00 0.00 C ATOM 509 OG1 THR A 31 7.953 -9.534 3.126 1.00 0.00 O ATOM 510 CG2 THR A 31 7.027 -10.085 5.155 1.00 0.00 C ATOM 0 H THR A 31 8.935 -6.081 4.218 1.00 0.00 H new ATOM 0 HA THR A 31 6.419 -7.531 4.105 1.00 0.00 H new ATOM 0 HB THR A 31 8.903 -9.007 4.956 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.382 -8.963 2.570 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.463 -11.080 5.060 1.00 0.00 H new ATOM 0 HG22 THR A 31 6.930 -9.831 6.211 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.043 -10.074 4.687 1.00 0.00 H new ATOM 518 N CYS A 32 8.583 -7.213 6.523 1.00 0.00 N ATOM 519 CA CYS A 32 8.732 -6.840 7.967 1.00 0.00 C ATOM 520 C CYS A 32 8.043 -5.526 8.191 1.00 0.00 C ATOM 521 O CYS A 32 7.350 -5.248 9.152 1.00 0.00 O ATOM 522 CB CYS A 32 10.176 -6.635 8.314 1.00 0.00 C ATOM 523 SG CYS A 32 10.686 -7.547 9.792 1.00 0.00 S ATOM 0 H CYS A 32 9.447 -7.478 6.050 1.00 0.00 H new ATOM 0 HA CYS A 32 8.309 -7.639 8.576 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.794 -6.945 7.471 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.359 -5.572 8.469 1.00 0.00 H new ATOM 528 N GLY A 33 8.326 -4.794 7.162 1.00 0.00 N ATOM 529 CA GLY A 33 7.845 -3.440 7.061 1.00 0.00 C ATOM 530 C GLY A 33 6.418 -3.250 6.727 1.00 0.00 C ATOM 531 O GLY A 33 5.763 -2.459 7.376 1.00 0.00 O ATOM 0 H GLY A 33 8.890 -5.107 6.372 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.038 -2.942 8.011 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.439 -2.927 6.305 1.00 0.00 H new ATOM 535 N THR A 34 5.944 -3.948 5.735 1.00 0.00 N ATOM 536 CA THR A 34 4.510 -3.743 5.389 1.00 0.00 C ATOM 537 C THR A 34 3.880 -4.781 4.427 1.00 0.00 C ATOM 538 O THR A 34 3.072 -4.401 3.601 1.00 0.00 O ATOM 539 CB THR A 34 4.383 -2.289 4.778 1.00 0.00 C ATOM 540 OG1 THR A 34 5.612 -1.581 4.937 1.00 0.00 O ATOM 541 CG2 THR A 34 3.405 -1.409 5.603 1.00 0.00 C ATOM 0 H THR A 34 6.459 -4.623 5.170 1.00 0.00 H new ATOM 0 HA THR A 34 3.944 -3.875 6.311 1.00 0.00 H new ATOM 0 HB THR A 34 4.070 -2.434 3.744 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.524 -0.683 4.555 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.342 -0.417 5.155 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.417 -1.869 5.607 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.769 -1.322 6.627 1.00 0.00 H new ATOM 549 N CYS A 35 4.226 -6.035 4.536 1.00 0.00 N ATOM 550 CA CYS A 35 3.662 -7.098 3.645 1.00 0.00 C ATOM 551 C CYS A 35 4.002 -8.497 4.198 1.00 0.00 C ATOM 552 O CYS A 35 4.453 -8.504 5.330 1.00 0.00 O ATOM 553 CB CYS A 35 4.236 -6.925 2.206 1.00 0.00 C ATOM 554 SG CYS A 35 3.213 -6.139 0.929 1.00 0.00 S ATOM 555 OXT CYS A 35 3.802 -9.473 3.489 1.00 0.00 O ATOM 0 H CYS A 35 4.895 -6.379 5.225 1.00 0.00 H new ATOM 0 HA CYS A 35 2.577 -7.001 3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.157 -6.348 2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.511 -7.915 1.842 1.00 0.00 H new TER 560 CYS A 35