USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 238 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+ -172:sc= -0.984! (180deg=-2.48!) USER MOD Set 1.2: A 31 THR OG1 : rot 121:sc= -0.681! USER MOD Set 2.1: A 13 THR OG1 : rot -110:sc= -0.0197 USER MOD Set 2.2: A 16 GLN : amide:sc= -2.28 K(o=-2.3,f=-5.5!) 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 -40:sc= 0.415 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -6.24! C(o=-6.2!,f=-11!) USER MOD Single : A 20 SER OG : rot -23:sc= -3.11! USER MOD Single : A 22 LYS NZ :NH3+ -146:sc= -4.84! (180deg=-6.65!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 174:sc= 1.02 USER MOD Single : A 35 CYS SG : rot -49:sc= 0.166! USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -6.250 -3.138 -0.809 1.00 0.00 N ATOM 112 CA ASP A 5 -5.547 -3.927 -1.813 1.00 0.00 C ATOM 113 C ASP A 5 -6.472 -4.296 -2.966 1.00 0.00 C ATOM 114 O ASP A 5 -7.677 -4.057 -2.915 1.00 0.00 O ATOM 115 CB ASP A 5 -5.010 -5.207 -1.175 1.00 0.00 C ATOM 116 CG ASP A 5 -4.814 -4.996 0.322 1.00 0.00 C ATOM 117 OD1 ASP A 5 -4.168 -4.025 0.685 1.00 0.00 O ATOM 118 OD2 ASP A 5 -5.315 -5.806 1.085 1.00 0.00 O ATOM 0 HA ASP A 5 -4.725 -3.327 -2.203 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.705 -6.029 -1.348 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.064 -5.486 -1.639 1.00 0.00 H new ATOM 123 N THR A 6 -5.891 -4.898 -3.996 1.00 0.00 N ATOM 124 CA THR A 6 -6.657 -5.323 -5.159 1.00 0.00 C ATOM 125 C THR A 6 -6.593 -6.840 -5.283 1.00 0.00 C ATOM 126 O THR A 6 -7.330 -7.447 -6.060 1.00 0.00 O ATOM 127 CB THR A 6 -6.090 -4.677 -6.427 1.00 0.00 C ATOM 128 OG1 THR A 6 -4.688 -4.899 -6.481 1.00 0.00 O ATOM 129 CG2 THR A 6 -6.369 -3.173 -6.410 1.00 0.00 C ATOM 0 H THR A 6 -4.893 -5.102 -4.049 1.00 0.00 H new ATOM 0 HA THR A 6 -7.694 -5.011 -5.037 1.00 0.00 H new ATOM 0 HB THR A 6 -6.565 -5.120 -7.302 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.323 -4.488 -7.292 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.964 -2.718 -7.314 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.445 -3.003 -6.369 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.897 -2.725 -5.535 1.00 0.00 H new ATOM 137 N ILE A 7 -5.698 -7.442 -4.504 1.00 0.00 N ATOM 138 CA ILE A 7 -5.524 -8.890 -4.515 1.00 0.00 C ATOM 139 C ILE A 7 -5.921 -9.486 -3.163 1.00 0.00 C ATOM 140 O ILE A 7 -5.729 -8.859 -2.121 1.00 0.00 O ATOM 141 CB ILE A 7 -4.061 -9.227 -4.804 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.158 -8.348 -3.933 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.755 -8.960 -6.279 1.00 0.00 C ATOM 144 CD1 ILE A 7 -2.103 -9.217 -3.245 1.00 0.00 C ATOM 0 H ILE A 7 -5.082 -6.949 -3.857 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.163 -9.313 -5.291 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.879 -10.278 -4.580 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.674 -7.587 -4.546 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.755 -7.824 -3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.712 -9.201 -6.484 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.399 -9.580 -6.902 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.936 -7.909 -6.504 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.462 -8.589 -2.626 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.596 -9.961 -2.619 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.498 -9.721 -3.999 1.00 0.00 H new ATOM 156 N PRO A 8 -6.458 -10.680 -3.160 1.00 0.00 N ATOM 157 CA PRO A 8 -6.878 -11.367 -1.906 1.00 0.00 C ATOM 158 C PRO A 8 -5.828 -11.240 -0.807 1.00 0.00 C ATOM 159 O PRO A 8 -4.779 -11.881 -0.863 1.00 0.00 O ATOM 160 CB PRO A 8 -7.038 -12.828 -2.327 1.00 0.00 C ATOM 161 CG PRO A 8 -7.315 -12.803 -3.794 1.00 0.00 C ATOM 162 CD PRO A 8 -6.726 -11.503 -4.348 1.00 0.00 C ATOM 0 HA PRO A 8 -7.788 -10.935 -1.489 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.135 -13.398 -2.110 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.854 -13.304 -1.783 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.867 -13.667 -4.284 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.387 -12.850 -3.983 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.814 -11.691 -4.914 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.424 -11.008 -5.024 1.00 0.00 H new ATOM 170 N LYS A 9 -6.112 -10.410 0.188 1.00 0.00 N ATOM 171 CA LYS A 9 -5.175 -10.215 1.289 1.00 0.00 C ATOM 172 C LYS A 9 -4.498 -11.535 1.653 1.00 0.00 C ATOM 173 O LYS A 9 -3.383 -11.548 2.174 1.00 0.00 O ATOM 174 CB LYS A 9 -5.892 -9.664 2.526 1.00 0.00 C ATOM 175 CG LYS A 9 -7.287 -9.153 2.158 1.00 0.00 C ATOM 176 CD LYS A 9 -7.937 -8.522 3.394 1.00 0.00 C ATOM 177 CE LYS A 9 -9.051 -9.436 3.910 1.00 0.00 C ATOM 178 NZ LYS A 9 -10.276 -9.241 3.084 1.00 0.00 N ATOM 0 H LYS A 9 -6.972 -9.866 0.257 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.424 -9.496 0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.973 -10.444 3.283 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.306 -8.855 2.962 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.218 -8.420 1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.902 -9.974 1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.189 -8.368 4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.343 -7.542 3.144 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.732 -10.477 3.866 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.265 -9.212 4.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.033 -9.862 3.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.584 -8.250 3.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.067 -9.475 2.093 1.00 0.00 H new ATOM 192 N SER A 10 -5.186 -12.638 1.382 1.00 0.00 N ATOM 193 CA SER A 10 -4.651 -13.960 1.692 1.00 0.00 C ATOM 194 C SER A 10 -3.380 -14.240 0.894 1.00 0.00 C ATOM 195 O SER A 10 -2.804 -15.324 0.989 1.00 0.00 O ATOM 196 CB SER A 10 -5.698 -15.029 1.378 1.00 0.00 C ATOM 197 OG SER A 10 -5.282 -16.269 1.935 1.00 0.00 O ATOM 0 H SER A 10 -6.110 -12.645 0.951 1.00 0.00 H new ATOM 0 HA SER A 10 -4.404 -13.986 2.753 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.665 -14.739 1.788 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.825 -15.125 0.300 1.00 0.00 H new ATOM 0 HG SER A 10 -4.316 -16.377 1.808 1.00 0.00 H new ATOM 203 N ARG A 11 -2.948 -13.262 0.108 1.00 0.00 N ATOM 204 CA ARG A 11 -1.743 -13.421 -0.698 1.00 0.00 C ATOM 205 C ARG A 11 -0.557 -12.733 -0.027 1.00 0.00 C ATOM 206 O ARG A 11 0.593 -13.122 -0.231 1.00 0.00 O ATOM 207 CB ARG A 11 -1.961 -12.821 -2.088 1.00 0.00 C ATOM 208 CG ARG A 11 -3.053 -13.605 -2.824 1.00 0.00 C ATOM 209 CD ARG A 11 -2.430 -14.782 -3.580 1.00 0.00 C ATOM 210 NE ARG A 11 -3.364 -15.280 -4.587 1.00 0.00 N ATOM 211 CZ ARG A 11 -3.575 -16.584 -4.760 1.00 0.00 C ATOM 212 NH1 ARG A 11 -2.934 -17.458 -4.031 1.00 0.00 N ATOM 213 NH2 ARG A 11 -4.423 -16.991 -5.665 1.00 0.00 N ATOM 0 H ARG A 11 -3.409 -12.357 0.011 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.528 -14.486 -0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.248 -11.773 -2.001 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.032 -12.851 -2.657 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.793 -13.970 -2.112 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.576 -12.950 -3.521 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.502 -14.468 -4.057 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.176 -15.580 -2.882 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.867 -14.613 -5.172 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.268 -17.143 -3.325 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.099 -18.455 -4.167 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.923 -16.311 -6.238 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.586 -17.989 -5.799 1.00 0.00 H new ATOM 227 N CYS A 12 -0.845 -11.710 0.774 1.00 0.00 N ATOM 228 CA CYS A 12 0.205 -10.974 1.472 1.00 0.00 C ATOM 229 C CYS A 12 0.768 -11.810 2.618 1.00 0.00 C ATOM 230 O CYS A 12 0.196 -11.852 3.707 1.00 0.00 O ATOM 231 CB CYS A 12 -0.352 -9.660 2.024 1.00 0.00 C ATOM 232 SG CYS A 12 1.017 -8.556 2.459 1.00 0.00 S ATOM 0 H CYS A 12 -1.791 -11.374 0.955 1.00 0.00 H new ATOM 0 HA CYS A 12 1.004 -10.758 0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.994 -9.185 1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.969 -9.855 2.901 1.00 0.00 H new ATOM 237 N THR A 13 1.888 -12.476 2.362 1.00 0.00 N ATOM 238 CA THR A 13 2.519 -13.313 3.376 1.00 0.00 C ATOM 239 C THR A 13 3.745 -12.621 3.962 1.00 0.00 C ATOM 240 O THR A 13 4.299 -11.703 3.357 1.00 0.00 O ATOM 241 CB THR A 13 2.930 -14.650 2.758 1.00 0.00 C ATOM 242 OG1 THR A 13 4.200 -14.510 2.137 1.00 0.00 O ATOM 243 CG2 THR A 13 1.893 -15.070 1.715 1.00 0.00 C ATOM 0 H THR A 13 2.376 -12.453 1.466 1.00 0.00 H new ATOM 0 HA THR A 13 1.801 -13.485 4.178 1.00 0.00 H new ATOM 0 HB THR A 13 2.987 -15.411 3.537 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.095 -14.559 1.164 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.186 -16.023 1.274 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.919 -15.175 2.192 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.835 -14.312 0.934 1.00 0.00 H new ATOM 251 N ALA A 14 4.165 -13.068 5.141 1.00 0.00 N ATOM 252 CA ALA A 14 5.329 -12.481 5.792 1.00 0.00 C ATOM 253 C ALA A 14 6.536 -12.547 4.864 1.00 0.00 C ATOM 254 O ALA A 14 7.577 -11.949 5.137 1.00 0.00 O ATOM 255 CB ALA A 14 5.635 -13.227 7.092 1.00 0.00 C ATOM 0 H ALA A 14 3.722 -13.826 5.660 1.00 0.00 H new ATOM 0 HA ALA A 14 5.113 -11.438 6.022 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.507 -12.781 7.571 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.778 -13.158 7.762 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.839 -14.275 6.871 1.00 0.00 H new ATOM 261 N PHE A 15 6.383 -13.276 3.763 1.00 0.00 N ATOM 262 CA PHE A 15 7.460 -13.415 2.791 1.00 0.00 C ATOM 263 C PHE A 15 7.339 -12.335 1.719 1.00 0.00 C ATOM 264 O PHE A 15 8.339 -11.774 1.271 1.00 0.00 O ATOM 265 CB PHE A 15 7.407 -14.815 2.160 1.00 0.00 C ATOM 266 CG PHE A 15 7.686 -14.738 0.676 1.00 0.00 C ATOM 267 CD1 PHE A 15 8.965 -14.398 0.217 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.664 -15.011 -0.241 1.00 0.00 C ATOM 269 CE1 PHE A 15 9.221 -14.331 -1.158 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.920 -14.943 -1.615 1.00 0.00 C ATOM 271 CZ PHE A 15 8.197 -14.603 -2.074 1.00 0.00 C ATOM 0 H PHE A 15 5.528 -13.777 3.523 1.00 0.00 H new ATOM 0 HA PHE A 15 8.420 -13.293 3.293 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.139 -15.465 2.640 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.426 -15.260 2.329 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.754 -14.187 0.924 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.678 -15.274 0.112 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.207 -14.070 -1.512 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.131 -15.153 -2.322 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.393 -14.550 -3.135 1.00 0.00 H new ATOM 281 N GLN A 16 6.106 -12.044 1.319 1.00 0.00 N ATOM 282 CA GLN A 16 5.858 -11.026 0.308 1.00 0.00 C ATOM 283 C GLN A 16 6.122 -9.639 0.883 1.00 0.00 C ATOM 284 O GLN A 16 6.567 -8.733 0.178 1.00 0.00 O ATOM 285 CB GLN A 16 4.405 -11.115 -0.164 1.00 0.00 C ATOM 286 CG GLN A 16 4.365 -11.257 -1.684 1.00 0.00 C ATOM 287 CD GLN A 16 4.631 -12.704 -2.081 1.00 0.00 C ATOM 288 OE1 GLN A 16 4.403 -13.619 -1.289 1.00 0.00 O ATOM 289 NE2 GLN A 16 5.102 -12.969 -3.269 1.00 0.00 N ATOM 0 H GLN A 16 5.266 -12.498 1.679 1.00 0.00 H new ATOM 0 HA GLN A 16 6.528 -11.195 -0.535 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.912 -11.967 0.304 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.858 -10.223 0.142 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.392 -10.941 -2.061 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.110 -10.604 -2.138 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.290 -12.210 -3.924 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.282 -13.935 -3.543 1.00 0.00 H new ATOM 298 N CYS A 17 5.841 -9.486 2.171 1.00 0.00 N ATOM 299 CA CYS A 17 6.043 -8.211 2.848 1.00 0.00 C ATOM 300 C CYS A 17 7.513 -8.019 3.209 1.00 0.00 C ATOM 301 O CYS A 17 7.871 -7.074 3.912 1.00 0.00 O ATOM 302 CB CYS A 17 5.199 -8.170 4.121 1.00 0.00 C ATOM 303 SG CYS A 17 5.153 -6.480 4.755 1.00 0.00 S ATOM 0 H CYS A 17 5.473 -10.228 2.767 1.00 0.00 H new ATOM 0 HA CYS A 17 5.740 -7.409 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.188 -8.519 3.912 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.619 -8.840 4.871 1.00 0.00 H new ATOM 308 N LYS A 18 8.362 -8.923 2.731 1.00 0.00 N ATOM 309 CA LYS A 18 9.787 -8.843 3.016 1.00 0.00 C ATOM 310 C LYS A 18 10.595 -8.935 1.728 1.00 0.00 C ATOM 311 O LYS A 18 11.647 -8.309 1.597 1.00 0.00 O ATOM 312 CB LYS A 18 10.191 -9.979 3.954 1.00 0.00 C ATOM 313 CG LYS A 18 9.653 -9.693 5.356 1.00 0.00 C ATOM 314 CD LYS A 18 10.483 -10.458 6.390 1.00 0.00 C ATOM 315 CE LYS A 18 9.972 -10.133 7.795 1.00 0.00 C ATOM 316 NZ LYS A 18 11.088 -10.265 8.774 1.00 0.00 N ATOM 0 H LYS A 18 8.089 -9.714 2.148 1.00 0.00 H new ATOM 0 HA LYS A 18 9.992 -7.885 3.493 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.796 -10.927 3.587 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.276 -10.075 3.981 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.694 -8.623 5.561 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.606 -9.990 5.423 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.415 -11.530 6.206 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.535 -10.185 6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.569 -9.121 7.822 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.158 -10.807 8.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.740 -10.044 9.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.453 -11.239 8.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.851 -9.605 8.522 1.00 0.00 H new ATOM 330 N HIS A 19 10.096 -9.720 0.782 1.00 0.00 N ATOM 331 CA HIS A 19 10.780 -9.894 -0.493 1.00 0.00 C ATOM 332 C HIS A 19 10.167 -8.992 -1.560 1.00 0.00 C ATOM 333 O HIS A 19 10.875 -8.446 -2.407 1.00 0.00 O ATOM 334 CB HIS A 19 10.684 -11.353 -0.934 1.00 0.00 C ATOM 335 CG HIS A 19 11.232 -12.236 0.153 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.845 -12.103 1.477 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.140 -13.264 0.128 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.512 -13.029 2.188 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.317 -13.763 1.414 1.00 0.00 N ATOM 0 H HIS A 19 9.225 -10.244 0.872 1.00 0.00 H new ATOM 0 HA HIS A 19 11.827 -9.620 -0.366 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.647 -11.615 -1.143 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.243 -11.504 -1.858 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.641 -13.630 -0.756 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.410 -13.163 3.255 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.930 -14.525 1.704 1.00 0.00 H new ATOM 348 N SER A 20 8.847 -8.838 -1.510 1.00 0.00 N ATOM 349 CA SER A 20 8.149 -7.996 -2.476 1.00 0.00 C ATOM 350 C SER A 20 7.778 -6.659 -1.844 1.00 0.00 C ATOM 351 O SER A 20 6.952 -6.600 -0.933 1.00 0.00 O ATOM 352 CB SER A 20 6.885 -8.703 -2.965 1.00 0.00 C ATOM 353 OG SER A 20 5.811 -8.422 -2.075 1.00 0.00 O ATOM 0 H SER A 20 8.244 -9.281 -0.817 1.00 0.00 H new ATOM 0 HA SER A 20 8.811 -7.814 -3.322 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.634 -8.368 -3.972 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.055 -9.778 -3.019 1.00 0.00 H new ATOM 0 HG SER A 20 6.170 -8.178 -1.196 1.00 0.00 H new ATOM 378 N LYS A 22 6.444 -3.984 -3.523 1.00 0.00 N ATOM 379 CA LYS A 22 5.160 -3.549 -4.060 1.00 0.00 C ATOM 380 C LYS A 22 4.033 -3.957 -3.122 1.00 0.00 C ATOM 381 O LYS A 22 2.931 -3.419 -3.186 1.00 0.00 O ATOM 382 CB LYS A 22 4.930 -4.171 -5.438 1.00 0.00 C ATOM 383 CG LYS A 22 5.161 -5.680 -5.364 1.00 0.00 C ATOM 384 CD LYS A 22 5.747 -6.168 -6.689 1.00 0.00 C ATOM 385 CE LYS A 22 5.317 -7.613 -6.944 1.00 0.00 C ATOM 386 NZ LYS A 22 5.108 -8.310 -5.644 1.00 0.00 N ATOM 0 HA LYS A 22 5.172 -2.463 -4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.915 -3.964 -5.777 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.606 -3.725 -6.167 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.840 -5.916 -4.544 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.222 -6.193 -5.158 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.408 -5.529 -7.504 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.835 -6.102 -6.663 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.398 -7.631 -7.530 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.077 -8.132 -7.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.383 -9.309 -5.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.690 -7.858 -4.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.105 -8.251 -5.376 1.00 0.00 H new ATOM 400 N TYR A 23 4.317 -4.909 -2.244 1.00 0.00 N ATOM 401 CA TYR A 23 3.309 -5.368 -1.300 1.00 0.00 C ATOM 402 C TYR A 23 3.182 -4.385 -0.143 1.00 0.00 C ATOM 403 O TYR A 23 2.077 -4.089 0.313 1.00 0.00 O ATOM 404 CB TYR A 23 3.677 -6.754 -0.772 1.00 0.00 C ATOM 405 CG TYR A 23 2.938 -7.798 -1.575 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.308 -8.053 -2.901 1.00 0.00 C ATOM 407 CD2 TYR A 23 1.880 -8.506 -0.996 1.00 0.00 C ATOM 408 CE1 TYR A 23 2.619 -9.017 -3.646 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.192 -9.470 -1.741 1.00 0.00 C ATOM 410 CZ TYR A 23 1.560 -9.726 -3.066 1.00 0.00 C ATOM 411 OH TYR A 23 0.881 -10.677 -3.800 1.00 0.00 O ATOM 0 H TYR A 23 5.222 -5.372 -2.166 1.00 0.00 H new ATOM 0 HA TYR A 23 2.350 -5.429 -1.815 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.753 -6.912 -0.848 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.416 -6.836 0.283 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.125 -7.506 -3.349 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.594 -8.309 0.027 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.904 -9.214 -4.669 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.376 -10.017 -1.293 1.00 0.00 H new ATOM 0 HH TYR A 23 0.177 -11.075 -3.247 1.00 0.00 H new ATOM 421 N ARG A 24 4.316 -3.884 0.327 1.00 0.00 N ATOM 422 CA ARG A 24 4.326 -2.938 1.432 1.00 0.00 C ATOM 423 C ARG A 24 4.011 -1.518 0.955 1.00 0.00 C ATOM 424 O ARG A 24 4.111 -0.569 1.732 1.00 0.00 O ATOM 425 CB ARG A 24 5.700 -2.953 2.097 1.00 0.00 C ATOM 426 CG ARG A 24 5.864 -4.242 2.906 1.00 0.00 C ATOM 427 CD ARG A 24 7.354 -4.547 3.092 1.00 0.00 C ATOM 428 NE ARG A 24 8.158 -3.406 2.672 1.00 0.00 N ATOM 429 CZ ARG A 24 9.436 -3.549 2.345 1.00 0.00 C ATOM 430 NH1 ARG A 24 10.011 -4.716 2.442 1.00 0.00 N ATOM 431 NH2 ARG A 24 10.118 -2.519 1.930 1.00 0.00 N ATOM 0 H ARG A 24 5.239 -4.117 -0.039 1.00 0.00 H new ATOM 0 HA ARG A 24 3.556 -3.237 2.144 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.482 -2.884 1.341 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.809 -2.086 2.749 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.380 -4.138 3.877 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.374 -5.070 2.393 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.557 -4.779 4.137 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.628 -5.428 2.511 1.00 0.00 H new ATOM 0 HE ARG A 24 7.730 -2.481 2.629 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.478 -5.521 2.770 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.994 -4.823 2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.669 -1.606 1.857 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.101 -2.626 1.678 1.00 0.00 H new ATOM 445 N LEU A 25 3.638 -1.366 -0.316 1.00 0.00 N ATOM 446 CA LEU A 25 3.329 -0.034 -0.836 1.00 0.00 C ATOM 447 C LEU A 25 2.511 -0.100 -2.129 1.00 0.00 C ATOM 448 O LEU A 25 2.586 0.798 -2.965 1.00 0.00 O ATOM 449 CB LEU A 25 4.634 0.741 -1.067 1.00 0.00 C ATOM 450 CG LEU A 25 5.205 0.430 -2.461 1.00 0.00 C ATOM 451 CD1 LEU A 25 4.879 1.563 -3.449 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.724 0.284 -2.353 1.00 0.00 C ATOM 0 H LEU A 25 3.544 -2.127 -0.989 1.00 0.00 H new ATOM 0 HA LEU A 25 2.719 0.485 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.450 1.811 -0.973 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.363 0.475 -0.301 1.00 0.00 H new ATOM 0 HG LEU A 25 4.756 -0.493 -2.827 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.292 1.322 -4.428 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.798 1.676 -3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.315 2.495 -3.090 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.139 0.063 -3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.153 1.213 -1.978 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.964 -0.529 -1.667 1.00 0.00 H new ATOM 464 N SER A 26 1.715 -1.153 -2.282 1.00 0.00 N ATOM 465 CA SER A 26 0.881 -1.293 -3.474 1.00 0.00 C ATOM 466 C SER A 26 -0.288 -2.232 -3.205 1.00 0.00 C ATOM 467 O SER A 26 -1.447 -1.854 -3.367 1.00 0.00 O ATOM 468 CB SER A 26 1.708 -1.815 -4.650 1.00 0.00 C ATOM 469 OG SER A 26 1.329 -1.118 -5.831 1.00 0.00 O ATOM 0 H SER A 26 1.629 -1.913 -1.607 1.00 0.00 H new ATOM 0 HA SER A 26 0.488 -0.309 -3.729 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.771 -1.673 -4.454 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.547 -2.886 -4.777 1.00 0.00 H new ATOM 0 HG SER A 26 1.857 -1.447 -6.588 1.00 0.00 H new ATOM 475 N PHE A 27 0.016 -3.456 -2.797 1.00 0.00 N ATOM 476 CA PHE A 27 -1.032 -4.431 -2.513 1.00 0.00 C ATOM 477 C PHE A 27 -1.270 -4.555 -1.010 1.00 0.00 C ATOM 478 O PHE A 27 -2.410 -4.592 -0.555 1.00 0.00 O ATOM 479 CB PHE A 27 -0.653 -5.788 -3.101 1.00 0.00 C ATOM 480 CG PHE A 27 -0.230 -5.600 -4.538 1.00 0.00 C ATOM 481 CD1 PHE A 27 -1.190 -5.340 -5.523 1.00 0.00 C ATOM 482 CD2 PHE A 27 1.124 -5.683 -4.885 1.00 0.00 C ATOM 483 CE1 PHE A 27 -0.798 -5.163 -6.854 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.517 -5.506 -6.216 1.00 0.00 C ATOM 485 CZ PHE A 27 0.556 -5.246 -7.201 1.00 0.00 C ATOM 0 H PHE A 27 0.967 -3.797 -2.656 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.957 -4.086 -2.975 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.158 -6.235 -2.525 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.499 -6.473 -3.044 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.234 -5.276 -5.255 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.865 -5.884 -4.125 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.539 -4.962 -7.614 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.561 -5.570 -6.484 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.859 -5.109 -8.228 1.00 0.00 H new ATOM 495 N CYS A 28 -0.193 -4.617 -0.240 1.00 0.00 N ATOM 496 CA CYS A 28 -0.320 -4.736 1.206 1.00 0.00 C ATOM 497 C CYS A 28 -0.290 -3.359 1.862 1.00 0.00 C ATOM 498 O CYS A 28 0.648 -3.019 2.585 1.00 0.00 O ATOM 499 CB CYS A 28 0.808 -5.611 1.759 1.00 0.00 C ATOM 500 SG CYS A 28 0.120 -6.807 2.931 1.00 0.00 S ATOM 0 H CYS A 28 0.766 -4.587 -0.586 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.277 -5.204 1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.312 -6.132 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.556 -4.991 2.252 1.00 0.00 H new ATOM 505 N ARG A 29 -1.324 -2.565 1.597 1.00 0.00 N ATOM 506 CA ARG A 29 -1.407 -1.224 2.160 1.00 0.00 C ATOM 507 C ARG A 29 -2.184 -1.224 3.475 1.00 0.00 C ATOM 508 O ARG A 29 -3.031 -0.361 3.702 1.00 0.00 O ATOM 509 CB ARG A 29 -2.089 -0.278 1.171 1.00 0.00 C ATOM 510 CG ARG A 29 -2.192 -0.931 -0.208 1.00 0.00 C ATOM 511 CD ARG A 29 -2.508 0.149 -1.242 1.00 0.00 C ATOM 512 NE ARG A 29 -1.583 1.267 -1.087 1.00 0.00 N ATOM 513 CZ ARG A 29 -2.005 2.528 -1.105 1.00 0.00 C ATOM 514 NH1 ARG A 29 -3.261 2.799 -1.337 1.00 0.00 N ATOM 515 NH2 ARG A 29 -1.157 3.496 -0.899 1.00 0.00 N ATOM 0 H ARG A 29 -2.109 -2.826 1.001 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.391 -0.882 2.355 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.084 -0.019 1.533 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.524 0.652 1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.257 -1.432 -0.459 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.972 -1.693 -0.208 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.429 -0.263 -2.248 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.534 0.494 -1.119 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.589 1.077 -0.962 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.923 2.042 -1.505 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.580 3.768 -1.350 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.174 3.285 -0.725 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.476 4.465 -0.912 1.00 0.00 H new ATOM 529 N LYS A 30 -1.895 -2.188 4.341 1.00 0.00 N ATOM 530 CA LYS A 30 -2.585 -2.267 5.625 1.00 0.00 C ATOM 531 C LYS A 30 -2.036 -3.413 6.464 1.00 0.00 C ATOM 532 O LYS A 30 -1.745 -3.249 7.648 1.00 0.00 O ATOM 533 CB LYS A 30 -4.081 -2.475 5.400 1.00 0.00 C ATOM 534 CG LYS A 30 -4.295 -3.599 4.387 1.00 0.00 C ATOM 535 CD LYS A 30 -4.832 -4.836 5.106 1.00 0.00 C ATOM 536 CE LYS A 30 -5.275 -5.868 4.071 1.00 0.00 C ATOM 537 NZ LYS A 30 -4.133 -6.187 3.168 1.00 0.00 N ATOM 0 H LYS A 30 -1.199 -2.916 4.183 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.421 -1.331 6.159 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.570 -2.723 6.342 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.536 -1.553 5.037 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.996 -3.280 3.616 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.356 -3.835 3.886 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.062 -5.259 5.752 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.671 -4.563 5.747 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.622 -6.773 4.570 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.114 -5.481 3.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.467 -6.783 2.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.735 -5.305 2.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.400 -6.696 3.702 1.00 0.00 H new ATOM 551 N THR A 31 -1.895 -4.572 5.837 1.00 0.00 N ATOM 552 CA THR A 31 -1.376 -5.743 6.529 1.00 0.00 C ATOM 553 C THR A 31 0.018 -5.450 7.064 1.00 0.00 C ATOM 554 O THR A 31 0.295 -5.650 8.247 1.00 0.00 O ATOM 555 CB THR A 31 -1.327 -6.938 5.573 1.00 0.00 C ATOM 556 OG1 THR A 31 -1.964 -6.591 4.353 1.00 0.00 O ATOM 557 CG2 THR A 31 -2.046 -8.132 6.206 1.00 0.00 C ATOM 0 H THR A 31 -2.131 -4.727 4.857 1.00 0.00 H new ATOM 0 HA THR A 31 -2.035 -5.984 7.363 1.00 0.00 H new ATOM 0 HB THR A 31 -0.288 -7.206 5.378 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.328 -6.687 3.613 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.010 -8.982 5.524 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.555 -8.397 7.143 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.085 -7.868 6.403 1.00 0.00 H new ATOM 565 N CYS A 32 0.886 -4.957 6.189 1.00 0.00 N ATOM 566 CA CYS A 32 2.244 -4.617 6.586 1.00 0.00 C ATOM 567 C CYS A 32 2.226 -3.368 7.453 1.00 0.00 C ATOM 568 O CYS A 32 3.272 -2.828 7.810 1.00 0.00 O ATOM 569 CB CYS A 32 3.102 -4.357 5.347 1.00 0.00 C ATOM 570 SG CYS A 32 3.261 -5.882 4.393 1.00 0.00 S ATOM 0 H CYS A 32 0.674 -4.785 5.206 1.00 0.00 H new ATOM 0 HA CYS A 32 2.666 -5.449 7.149 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.648 -3.578 4.734 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.087 -3.996 5.643 1.00 0.00 H new ATOM 575 N GLY A 33 1.023 -2.907 7.777 1.00 0.00 N ATOM 576 CA GLY A 33 0.874 -1.710 8.591 1.00 0.00 C ATOM 577 C GLY A 33 1.608 -0.544 7.946 1.00 0.00 C ATOM 578 O GLY A 33 2.146 0.323 8.635 1.00 0.00 O ATOM 0 H GLY A 33 0.145 -3.340 7.491 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.183 -1.467 8.704 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.268 -1.890 9.591 1.00 0.00 H new ATOM 582 N THR A 34 1.630 -0.532 6.616 1.00 0.00 N ATOM 583 CA THR A 34 2.308 0.535 5.887 1.00 0.00 C ATOM 584 C THR A 34 1.387 1.741 5.720 1.00 0.00 C ATOM 585 O THR A 34 1.831 2.822 5.336 1.00 0.00 O ATOM 586 CB THR A 34 2.763 0.034 4.513 1.00 0.00 C ATOM 587 OG1 THR A 34 3.459 1.073 3.840 1.00 0.00 O ATOM 588 CG2 THR A 34 1.547 -0.383 3.687 1.00 0.00 C ATOM 0 H THR A 34 1.192 -1.240 6.027 1.00 0.00 H new ATOM 0 HA THR A 34 3.182 0.839 6.462 1.00 0.00 H new ATOM 0 HB THR A 34 3.422 -0.825 4.641 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.834 0.727 3.003 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.875 -0.739 2.710 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.013 -1.181 4.203 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.884 0.473 3.558 1.00 0.00 H new ATOM 596 N CYS A 35 0.107 1.546 6.017 1.00 0.00 N ATOM 597 CA CYS A 35 -0.867 2.627 5.902 1.00 0.00 C ATOM 598 C CYS A 35 -1.139 3.241 7.265 1.00 0.00 C ATOM 599 O CYS A 35 -2.292 3.396 7.668 1.00 0.00 O ATOM 600 CB CYS A 35 -2.165 2.098 5.309 1.00 0.00 C ATOM 601 SG CYS A 35 -3.380 3.436 5.213 1.00 0.00 S ATOM 0 H CYS A 35 -0.279 0.658 6.337 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.458 3.394 5.245 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.982 1.688 4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.552 1.285 5.923 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.435 4.055 6.355 1.00 0.00 H new