USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 174 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 247 CYS SG : rot 80:sc= 0.542 USER MOD Set 1.2: A 250 CYS SG : rot -47:sc= 1.05 USER MOD Set 1.3: A 263 HIS : no HD1:sc= 0.722 K(o=2.2,f=-3.2!) USER MOD Set 1.4: A 267 CYS SG : rot -166:sc= -0.113 USER MOD Single : A 245 TYR OH : rot 165:sc= -0.227 USER MOD Single : A 249 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 252 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 253 SER OG : rot 180:sc= 0 USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 256 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 259 SER OG : rot -91:sc= 0.125 USER MOD Single : A 264 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 266 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 244 -0.185 5.712 -11.278 1.00 0.00 N ATOM 103 CA PRO A 244 -1.457 5.550 -10.567 1.00 0.00 C ATOM 104 C PRO A 244 -1.458 4.330 -9.652 1.00 0.00 C ATOM 105 O PRO A 244 -0.800 3.329 -9.934 1.00 0.00 O ATOM 106 CB PRO A 244 -2.475 5.371 -11.697 1.00 0.00 C ATOM 107 CG PRO A 244 -1.863 6.057 -12.870 1.00 0.00 C ATOM 108 CD PRO A 244 -0.379 5.935 -12.721 1.00 0.00 C ATOM 0 HA PRO A 244 -1.669 6.396 -9.913 1.00 0.00 H new ATOM 0 HB2 PRO A 244 -2.655 4.316 -11.905 1.00 0.00 H new ATOM 0 HB3 PRO A 244 -3.437 5.813 -11.437 1.00 0.00 H new ATOM 0 HG2 PRO A 244 -2.196 5.600 -13.802 1.00 0.00 H new ATOM 0 HG3 PRO A 244 -2.163 7.104 -12.904 1.00 0.00 H new ATOM 0 HD2 PRO A 244 0.015 5.107 -13.310 1.00 0.00 H new ATOM 0 HD3 PRO A 244 0.132 6.837 -13.058 1.00 0.00 H new ATOM 116 N TYR A 245 -2.202 4.421 -8.555 1.00 0.00 N ATOM 117 CA TYR A 245 -2.287 3.326 -7.596 1.00 0.00 C ATOM 118 C TYR A 245 -3.559 2.512 -7.810 1.00 0.00 C ATOM 119 O TYR A 245 -4.524 2.991 -8.407 1.00 0.00 O ATOM 120 CB TYR A 245 -2.249 3.867 -6.166 1.00 0.00 C ATOM 121 CG TYR A 245 -1.094 4.808 -5.905 1.00 0.00 C ATOM 122 CD1 TYR A 245 0.185 4.512 -6.360 1.00 0.00 C ATOM 123 CD2 TYR A 245 -1.282 5.992 -5.203 1.00 0.00 C ATOM 124 CE1 TYR A 245 1.243 5.368 -6.123 1.00 0.00 C ATOM 125 CE2 TYR A 245 -0.230 6.855 -4.964 1.00 0.00 C ATOM 126 CZ TYR A 245 1.030 6.538 -5.425 1.00 0.00 C ATOM 127 OH TYR A 245 2.081 7.394 -5.187 1.00 0.00 O ATOM 0 H TYR A 245 -2.755 5.242 -8.308 1.00 0.00 H new ATOM 0 HA TYR A 245 -1.428 2.673 -7.753 1.00 0.00 H new ATOM 0 HB2 TYR A 245 -3.184 4.387 -5.958 1.00 0.00 H new ATOM 0 HB3 TYR A 245 -2.189 3.029 -5.471 1.00 0.00 H new ATOM 0 HD1 TYR A 245 0.355 3.597 -6.908 1.00 0.00 H new ATOM 0 HD2 TYR A 245 -2.267 6.242 -4.838 1.00 0.00 H new ATOM 0 HE1 TYR A 245 2.231 5.122 -6.482 1.00 0.00 H new ATOM 0 HE2 TYR A 245 -0.394 7.773 -4.419 1.00 0.00 H new ATOM 0 HH TYR A 245 1.735 8.266 -4.904 1.00 0.00 H new ATOM 137 N LEU A 246 -3.554 1.278 -7.319 1.00 0.00 N ATOM 138 CA LEU A 246 -4.707 0.395 -7.454 1.00 0.00 C ATOM 139 C LEU A 246 -4.725 -0.652 -6.346 1.00 0.00 C ATOM 140 O LEU A 246 -3.719 -1.312 -6.084 1.00 0.00 O ATOM 141 CB LEU A 246 -4.691 -0.292 -8.821 1.00 0.00 C ATOM 142 CG LEU A 246 -5.204 0.539 -9.997 1.00 0.00 C ATOM 143 CD1 LEU A 246 -5.093 -0.246 -11.295 1.00 0.00 C ATOM 144 CD2 LEU A 246 -6.642 0.973 -9.756 1.00 0.00 C ATOM 0 H LEU A 246 -2.764 0.866 -6.823 1.00 0.00 H new ATOM 0 HA LEU A 246 -5.609 1.001 -7.369 1.00 0.00 H new ATOM 0 HB2 LEU A 246 -3.668 -0.600 -9.039 1.00 0.00 H new ATOM 0 HB3 LEU A 246 -5.290 -1.200 -8.756 1.00 0.00 H new ATOM 0 HG LEU A 246 -4.585 1.432 -10.083 1.00 0.00 H new ATOM 0 HD11 LEU A 246 -5.463 0.362 -12.121 1.00 0.00 H new ATOM 0 HD12 LEU A 246 -4.050 -0.506 -11.475 1.00 0.00 H new ATOM 0 HD13 LEU A 246 -5.687 -1.157 -11.221 1.00 0.00 H new ATOM 0 HD21 LEU A 246 -6.991 1.564 -10.603 1.00 0.00 H new ATOM 0 HD22 LEU A 246 -7.274 0.092 -9.643 1.00 0.00 H new ATOM 0 HD23 LEU A 246 -6.693 1.575 -8.849 1.00 0.00 H new ATOM 156 N CYS A 247 -5.876 -0.801 -5.698 1.00 0.00 N ATOM 157 CA CYS A 247 -6.026 -1.770 -4.619 1.00 0.00 C ATOM 158 C CYS A 247 -5.975 -3.197 -5.157 1.00 0.00 C ATOM 159 O CYS A 247 -6.540 -3.496 -6.208 1.00 0.00 O ATOM 160 CB CYS A 247 -7.346 -1.539 -3.879 1.00 0.00 C ATOM 161 SG CYS A 247 -7.505 -2.485 -2.330 1.00 0.00 S ATOM 0 H CYS A 247 -6.718 -0.263 -5.902 1.00 0.00 H new ATOM 0 HA CYS A 247 -5.198 -1.633 -3.924 1.00 0.00 H new ATOM 0 HB2 CYS A 247 -7.444 -0.477 -3.655 1.00 0.00 H new ATOM 0 HB3 CYS A 247 -8.172 -1.803 -4.540 1.00 0.00 H new ATOM 0 HG CYS A 247 -6.847 -1.883 -1.384 1.00 0.00 H new ATOM 166 N GLY A 248 -5.293 -4.074 -4.427 1.00 0.00 N ATOM 167 CA GLY A 248 -5.180 -5.459 -4.846 1.00 0.00 C ATOM 168 C GLY A 248 -6.237 -6.344 -4.216 1.00 0.00 C ATOM 169 O GLY A 248 -6.028 -7.544 -4.044 1.00 0.00 O ATOM 0 H GLY A 248 -4.817 -3.850 -3.553 1.00 0.00 H new ATOM 0 HA2 GLY A 248 -5.264 -5.515 -5.931 1.00 0.00 H new ATOM 0 HA3 GLY A 248 -4.192 -5.835 -4.583 1.00 0.00 H new ATOM 173 N GLN A 249 -7.374 -5.749 -3.868 1.00 0.00 N ATOM 174 CA GLN A 249 -8.466 -6.492 -3.251 1.00 0.00 C ATOM 175 C GLN A 249 -9.789 -6.198 -3.951 1.00 0.00 C ATOM 176 O GLN A 249 -10.600 -7.098 -4.172 1.00 0.00 O ATOM 177 CB GLN A 249 -8.573 -6.142 -1.765 1.00 0.00 C ATOM 178 CG GLN A 249 -7.428 -6.688 -0.928 1.00 0.00 C ATOM 179 CD GLN A 249 -7.681 -8.102 -0.444 1.00 0.00 C ATOM 180 OE1 GLN A 249 -8.657 -8.364 0.259 1.00 0.00 O ATOM 181 NE2 GLN A 249 -6.800 -9.023 -0.818 1.00 0.00 N ATOM 0 H GLN A 249 -7.562 -4.756 -4.003 1.00 0.00 H new ATOM 0 HA GLN A 249 -8.251 -7.556 -3.352 1.00 0.00 H new ATOM 0 HB2 GLN A 249 -8.606 -5.058 -1.657 1.00 0.00 H new ATOM 0 HB3 GLN A 249 -9.514 -6.530 -1.376 1.00 0.00 H new ATOM 0 HG2 GLN A 249 -6.511 -6.668 -1.517 1.00 0.00 H new ATOM 0 HG3 GLN A 249 -7.269 -6.037 -0.068 1.00 0.00 H new ATOM 0 HE21 GLN A 249 -6.005 -8.761 -1.401 1.00 0.00 H new ATOM 0 HE22 GLN A 249 -6.918 -9.992 -0.522 1.00 0.00 H new ATOM 190 N CYS A 250 -10.001 -4.933 -4.298 1.00 0.00 N ATOM 191 CA CYS A 250 -11.225 -4.519 -4.972 1.00 0.00 C ATOM 192 C CYS A 250 -10.921 -3.970 -6.363 1.00 0.00 C ATOM 193 O CYS A 250 -11.680 -4.186 -7.307 1.00 0.00 O ATOM 194 CB CYS A 250 -11.956 -3.461 -4.143 1.00 0.00 C ATOM 195 SG CYS A 250 -10.913 -2.051 -3.651 1.00 0.00 S ATOM 0 H CYS A 250 -9.340 -4.176 -4.123 1.00 0.00 H new ATOM 0 HA CYS A 250 -11.866 -5.395 -5.078 1.00 0.00 H new ATOM 0 HB2 CYS A 250 -12.805 -3.089 -4.716 1.00 0.00 H new ATOM 0 HB3 CYS A 250 -12.359 -3.932 -3.246 1.00 0.00 H new ATOM 0 HG CYS A 250 -9.783 -2.490 -3.182 1.00 0.00 H new ATOM 200 N GLY A 251 -9.804 -3.259 -6.482 1.00 0.00 N ATOM 201 CA GLY A 251 -9.418 -2.690 -7.760 1.00 0.00 C ATOM 202 C GLY A 251 -9.751 -1.215 -7.862 1.00 0.00 C ATOM 203 O GLY A 251 -9.943 -0.688 -8.959 1.00 0.00 O ATOM 0 H GLY A 251 -9.159 -3.067 -5.716 1.00 0.00 H new ATOM 0 HA2 GLY A 251 -8.347 -2.829 -7.907 1.00 0.00 H new ATOM 0 HA3 GLY A 251 -9.922 -3.229 -8.562 1.00 0.00 H new ATOM 207 N LYS A 252 -9.822 -0.545 -6.717 1.00 0.00 N ATOM 208 CA LYS A 252 -10.135 0.878 -6.681 1.00 0.00 C ATOM 209 C LYS A 252 -8.892 1.716 -6.965 1.00 0.00 C ATOM 210 O LYS A 252 -7.775 1.315 -6.641 1.00 0.00 O ATOM 211 CB LYS A 252 -10.718 1.259 -5.318 1.00 0.00 C ATOM 212 CG LYS A 252 -10.981 2.747 -5.163 1.00 0.00 C ATOM 213 CD LYS A 252 -11.930 3.028 -4.010 1.00 0.00 C ATOM 214 CE LYS A 252 -12.365 4.485 -3.989 1.00 0.00 C ATOM 215 NZ LYS A 252 -13.292 4.772 -2.859 1.00 0.00 N ATOM 0 H LYS A 252 -9.667 -0.965 -5.801 1.00 0.00 H new ATOM 0 HA LYS A 252 -10.874 1.081 -7.456 1.00 0.00 H new ATOM 0 HB2 LYS A 252 -11.651 0.716 -5.167 1.00 0.00 H new ATOM 0 HB3 LYS A 252 -10.031 0.937 -4.535 1.00 0.00 H new ATOM 0 HG2 LYS A 252 -10.039 3.268 -4.995 1.00 0.00 H new ATOM 0 HG3 LYS A 252 -11.403 3.141 -6.087 1.00 0.00 H new ATOM 0 HD2 LYS A 252 -12.807 2.386 -4.095 1.00 0.00 H new ATOM 0 HD3 LYS A 252 -11.443 2.779 -3.067 1.00 0.00 H new ATOM 0 HE2 LYS A 252 -11.486 5.125 -3.909 1.00 0.00 H new ATOM 0 HE3 LYS A 252 -12.854 4.731 -4.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 252 -13.565 5.775 -2.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 252 -14.142 4.180 -2.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 252 -12.817 4.561 -1.958 1.00 0.00 H new ATOM 229 N SER A 253 -9.096 2.881 -7.573 1.00 0.00 N ATOM 230 CA SER A 253 -7.991 3.773 -7.903 1.00 0.00 C ATOM 231 C SER A 253 -7.854 4.878 -6.859 1.00 0.00 C ATOM 232 O SER A 253 -8.845 5.333 -6.287 1.00 0.00 O ATOM 233 CB SER A 253 -8.201 4.388 -9.288 1.00 0.00 C ATOM 234 OG SER A 253 -9.267 5.322 -9.275 1.00 0.00 O ATOM 0 H SER A 253 -10.015 3.228 -7.847 1.00 0.00 H new ATOM 0 HA SER A 253 -7.072 3.187 -7.909 1.00 0.00 H new ATOM 0 HB2 SER A 253 -7.285 4.881 -9.613 1.00 0.00 H new ATOM 0 HB3 SER A 253 -8.412 3.600 -10.011 1.00 0.00 H new ATOM 0 HG SER A 253 -9.380 5.702 -10.171 1.00 0.00 H new ATOM 240 N PHE A 254 -6.619 5.304 -6.616 1.00 0.00 N ATOM 241 CA PHE A 254 -6.351 6.354 -5.641 1.00 0.00 C ATOM 242 C PHE A 254 -5.320 7.343 -6.177 1.00 0.00 C ATOM 243 O PHE A 254 -4.764 7.154 -7.259 1.00 0.00 O ATOM 244 CB PHE A 254 -5.855 5.745 -4.327 1.00 0.00 C ATOM 245 CG PHE A 254 -6.874 4.874 -3.649 1.00 0.00 C ATOM 246 CD1 PHE A 254 -7.062 3.562 -4.052 1.00 0.00 C ATOM 247 CD2 PHE A 254 -7.643 5.368 -2.608 1.00 0.00 C ATOM 248 CE1 PHE A 254 -7.998 2.758 -3.429 1.00 0.00 C ATOM 249 CE2 PHE A 254 -8.580 4.569 -1.981 1.00 0.00 C ATOM 250 CZ PHE A 254 -8.759 3.263 -2.393 1.00 0.00 C ATOM 0 H PHE A 254 -5.788 4.938 -7.081 1.00 0.00 H new ATOM 0 HA PHE A 254 -7.282 6.890 -5.456 1.00 0.00 H new ATOM 0 HB2 PHE A 254 -4.959 5.157 -4.524 1.00 0.00 H new ATOM 0 HB3 PHE A 254 -5.567 6.548 -3.649 1.00 0.00 H new ATOM 0 HD1 PHE A 254 -6.470 3.163 -4.862 1.00 0.00 H new ATOM 0 HD2 PHE A 254 -7.509 6.389 -2.283 1.00 0.00 H new ATOM 0 HE1 PHE A 254 -8.134 1.736 -3.752 1.00 0.00 H new ATOM 0 HE2 PHE A 254 -9.172 4.966 -1.169 1.00 0.00 H new ATOM 0 HZ PHE A 254 -9.493 2.638 -1.906 1.00 0.00 H new ATOM 260 N THR A 255 -5.070 8.401 -5.411 1.00 0.00 N ATOM 261 CA THR A 255 -4.108 9.421 -5.807 1.00 0.00 C ATOM 262 C THR A 255 -2.929 9.471 -4.842 1.00 0.00 C ATOM 263 O THR A 255 -1.781 9.619 -5.259 1.00 0.00 O ATOM 264 CB THR A 255 -4.762 10.814 -5.873 1.00 0.00 C ATOM 265 OG1 THR A 255 -5.710 10.961 -4.810 1.00 0.00 O ATOM 266 CG2 THR A 255 -5.455 11.024 -7.211 1.00 0.00 C ATOM 0 H THR A 255 -5.521 8.573 -4.513 1.00 0.00 H new ATOM 0 HA THR A 255 -3.749 9.148 -6.799 1.00 0.00 H new ATOM 0 HB THR A 255 -3.979 11.564 -5.766 1.00 0.00 H new ATOM 0 HG1 THR A 255 -6.120 11.850 -4.858 1.00 0.00 H new ATOM 0 HG21 THR A 255 -5.909 12.015 -7.234 1.00 0.00 H new ATOM 0 HG22 THR A 255 -4.725 10.941 -8.016 1.00 0.00 H new ATOM 0 HG23 THR A 255 -6.228 10.267 -7.343 1.00 0.00 H new ATOM 274 N GLN A 256 -3.221 9.345 -3.552 1.00 0.00 N ATOM 275 CA GLN A 256 -2.184 9.376 -2.528 1.00 0.00 C ATOM 276 C GLN A 256 -1.954 7.986 -1.943 1.00 0.00 C ATOM 277 O GLN A 256 -2.904 7.252 -1.671 1.00 0.00 O ATOM 278 CB GLN A 256 -2.565 10.353 -1.415 1.00 0.00 C ATOM 279 CG GLN A 256 -2.969 11.727 -1.924 1.00 0.00 C ATOM 280 CD GLN A 256 -3.262 12.703 -0.801 1.00 0.00 C ATOM 281 OE1 GLN A 256 -2.746 12.564 0.309 1.00 0.00 O ATOM 282 NE2 GLN A 256 -4.094 13.699 -1.083 1.00 0.00 N ATOM 0 H GLN A 256 -4.167 9.221 -3.191 1.00 0.00 H new ATOM 0 HA GLN A 256 -1.258 9.712 -2.995 1.00 0.00 H new ATOM 0 HB2 GLN A 256 -3.389 9.931 -0.839 1.00 0.00 H new ATOM 0 HB3 GLN A 256 -1.722 10.461 -0.733 1.00 0.00 H new ATOM 0 HG2 GLN A 256 -2.171 12.128 -2.549 1.00 0.00 H new ATOM 0 HG3 GLN A 256 -3.852 11.631 -2.556 1.00 0.00 H new ATOM 0 HE21 GLN A 256 -4.499 13.777 -2.016 1.00 0.00 H new ATOM 0 HE22 GLN A 256 -4.328 14.386 -0.367 1.00 0.00 H new ATOM 291 N ARG A 257 -0.688 7.631 -1.754 1.00 0.00 N ATOM 292 CA ARG A 257 -0.334 6.328 -1.203 1.00 0.00 C ATOM 293 C ARG A 257 -1.024 6.099 0.138 1.00 0.00 C ATOM 294 O ARG A 257 -1.376 4.971 0.482 1.00 0.00 O ATOM 295 CB ARG A 257 1.183 6.217 -1.034 1.00 0.00 C ATOM 296 CG ARG A 257 1.942 6.194 -2.351 1.00 0.00 C ATOM 297 CD ARG A 257 3.369 5.704 -2.162 1.00 0.00 C ATOM 298 NE ARG A 257 4.277 6.790 -1.800 1.00 0.00 N ATOM 299 CZ ARG A 257 5.594 6.645 -1.701 1.00 0.00 C ATOM 300 NH1 ARG A 257 6.154 5.467 -1.936 1.00 0.00 N ATOM 301 NH2 ARG A 257 6.353 7.681 -1.366 1.00 0.00 N ATOM 0 H ARG A 257 0.110 8.227 -1.974 1.00 0.00 H new ATOM 0 HA ARG A 257 -0.672 5.562 -1.901 1.00 0.00 H new ATOM 0 HB2 ARG A 257 1.536 7.057 -0.436 1.00 0.00 H new ATOM 0 HB3 ARG A 257 1.413 5.309 -0.476 1.00 0.00 H new ATOM 0 HG2 ARG A 257 1.425 5.547 -3.059 1.00 0.00 H new ATOM 0 HG3 ARG A 257 1.954 7.195 -2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 257 3.390 4.940 -1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 257 3.716 5.233 -3.082 1.00 0.00 H new ATOM 0 HE ARG A 257 3.878 7.710 -1.613 1.00 0.00 H new ATOM 0 HH11 ARG A 257 5.574 4.669 -2.194 1.00 0.00 H new ATOM 0 HH12 ARG A 257 7.165 5.359 -1.859 1.00 0.00 H new ATOM 0 HH21 ARG A 257 5.925 8.589 -1.184 1.00 0.00 H new ATOM 0 HH22 ARG A 257 7.364 7.569 -1.290 1.00 0.00 H new ATOM 315 N GLY A 258 -1.213 7.177 0.893 1.00 0.00 N ATOM 316 CA GLY A 258 -1.859 7.073 2.188 1.00 0.00 C ATOM 317 C GLY A 258 -3.266 6.516 2.091 1.00 0.00 C ATOM 318 O GLY A 258 -3.633 5.607 2.835 1.00 0.00 O ATOM 0 H GLY A 258 -0.930 8.121 0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 258 -1.262 6.433 2.838 1.00 0.00 H new ATOM 0 HA3 GLY A 258 -1.893 8.058 2.654 1.00 0.00 H new ATOM 322 N SER A 259 -4.055 7.063 1.172 1.00 0.00 N ATOM 323 CA SER A 259 -5.431 6.619 0.984 1.00 0.00 C ATOM 324 C SER A 259 -5.486 5.118 0.715 1.00 0.00 C ATOM 325 O SER A 259 -6.398 4.426 1.169 1.00 0.00 O ATOM 326 CB SER A 259 -6.082 7.380 -0.173 1.00 0.00 C ATOM 327 OG SER A 259 -7.486 7.464 -0.002 1.00 0.00 O ATOM 0 H SER A 259 -3.765 7.814 0.546 1.00 0.00 H new ATOM 0 HA SER A 259 -5.982 6.827 1.901 1.00 0.00 H new ATOM 0 HB2 SER A 259 -5.660 8.383 -0.236 1.00 0.00 H new ATOM 0 HB3 SER A 259 -5.856 6.879 -1.114 1.00 0.00 H new ATOM 0 HG SER A 259 -7.915 6.698 -0.437 1.00 0.00 H new ATOM 333 N LEU A 260 -4.503 4.621 -0.028 1.00 0.00 N ATOM 334 CA LEU A 260 -4.437 3.201 -0.359 1.00 0.00 C ATOM 335 C LEU A 260 -4.160 2.364 0.886 1.00 0.00 C ATOM 336 O LEU A 260 -4.727 1.286 1.059 1.00 0.00 O ATOM 337 CB LEU A 260 -3.351 2.952 -1.407 1.00 0.00 C ATOM 338 CG LEU A 260 -3.039 1.487 -1.714 1.00 0.00 C ATOM 339 CD1 LEU A 260 -4.230 0.815 -2.379 1.00 0.00 C ATOM 340 CD2 LEU A 260 -1.803 1.379 -2.595 1.00 0.00 C ATOM 0 H LEU A 260 -3.741 5.180 -0.413 1.00 0.00 H new ATOM 0 HA LEU A 260 -5.403 2.903 -0.767 1.00 0.00 H new ATOM 0 HB2 LEU A 260 -3.650 3.441 -2.334 1.00 0.00 H new ATOM 0 HB3 LEU A 260 -2.433 3.436 -1.073 1.00 0.00 H new ATOM 0 HG LEU A 260 -2.837 0.974 -0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 260 -3.989 -0.227 -2.590 1.00 0.00 H new ATOM 0 HD12 LEU A 260 -5.092 0.861 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 260 -4.464 1.329 -3.311 1.00 0.00 H new ATOM 0 HD21 LEU A 260 -1.595 0.329 -2.804 1.00 0.00 H new ATOM 0 HD22 LEU A 260 -1.977 1.908 -3.532 1.00 0.00 H new ATOM 0 HD23 LEU A 260 -0.950 1.822 -2.081 1.00 0.00 H new ATOM 352 N ALA A 261 -3.287 2.869 1.750 1.00 0.00 N ATOM 353 CA ALA A 261 -2.939 2.170 2.981 1.00 0.00 C ATOM 354 C ALA A 261 -4.134 2.091 3.925 1.00 0.00 C ATOM 355 O ALA A 261 -4.571 1.003 4.299 1.00 0.00 O ATOM 356 CB ALA A 261 -1.767 2.859 3.666 1.00 0.00 C ATOM 0 H ALA A 261 -2.807 3.760 1.621 1.00 0.00 H new ATOM 0 HA ALA A 261 -2.647 1.152 2.721 1.00 0.00 H new ATOM 0 HB1 ALA A 261 -1.518 2.327 4.584 1.00 0.00 H new ATOM 0 HB2 ALA A 261 -0.904 2.857 3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 261 -2.039 3.887 3.905 1.00 0.00 H new ATOM 362 N VAL A 262 -4.658 3.251 4.306 1.00 0.00 N ATOM 363 CA VAL A 262 -5.804 3.313 5.206 1.00 0.00 C ATOM 364 C VAL A 262 -6.982 2.522 4.651 1.00 0.00 C ATOM 365 O VAL A 262 -7.834 2.046 5.403 1.00 0.00 O ATOM 366 CB VAL A 262 -6.246 4.768 5.452 1.00 0.00 C ATOM 367 CG1 VAL A 262 -7.374 4.818 6.472 1.00 0.00 C ATOM 368 CG2 VAL A 262 -5.067 5.614 5.907 1.00 0.00 C ATOM 0 H VAL A 262 -4.308 4.161 4.006 1.00 0.00 H new ATOM 0 HA VAL A 262 -5.488 2.872 6.152 1.00 0.00 H new ATOM 0 HB VAL A 262 -6.618 5.180 4.514 1.00 0.00 H new ATOM 0 HG11 VAL A 262 -7.673 5.854 6.633 1.00 0.00 H new ATOM 0 HG12 VAL A 262 -8.226 4.248 6.101 1.00 0.00 H new ATOM 0 HG13 VAL A 262 -7.032 4.388 7.414 1.00 0.00 H new ATOM 0 HG21 VAL A 262 -5.398 6.639 6.076 1.00 0.00 H new ATOM 0 HG22 VAL A 262 -4.662 5.206 6.833 1.00 0.00 H new ATOM 0 HG23 VAL A 262 -4.294 5.604 5.138 1.00 0.00 H new ATOM 378 N HIS A 263 -7.025 2.383 3.330 1.00 0.00 N ATOM 379 CA HIS A 263 -8.100 1.648 2.673 1.00 0.00 C ATOM 380 C HIS A 263 -7.913 0.143 2.845 1.00 0.00 C ATOM 381 O HIS A 263 -8.851 -0.572 3.194 1.00 0.00 O ATOM 382 CB HIS A 263 -8.153 2.000 1.186 1.00 0.00 C ATOM 383 CG HIS A 263 -9.115 1.159 0.405 1.00 0.00 C ATOM 384 ND1 HIS A 263 -10.481 1.216 0.585 1.00 0.00 N ATOM 385 CD2 HIS A 263 -8.902 0.239 -0.564 1.00 0.00 C ATOM 386 CE1 HIS A 263 -11.067 0.365 -0.240 1.00 0.00 C ATOM 387 NE2 HIS A 263 -10.131 -0.240 -0.948 1.00 0.00 N ATOM 0 H HIS A 263 -6.328 2.770 2.693 1.00 0.00 H new ATOM 0 HA HIS A 263 -9.042 1.936 3.140 1.00 0.00 H new ATOM 0 HB2 HIS A 263 -8.430 3.049 1.079 1.00 0.00 H new ATOM 0 HB3 HIS A 263 -7.156 1.889 0.759 1.00 0.00 H new ATOM 0 HD2 HIS A 263 -7.944 -0.063 -0.962 1.00 0.00 H new ATOM 0 HE1 HIS A 263 -12.130 0.194 -0.321 1.00 0.00 H new ATOM 0 HE2 HIS A 263 -10.294 -0.948 -1.664 1.00 0.00 H new ATOM 395 N GLN A 264 -6.695 -0.329 2.596 1.00 0.00 N ATOM 396 CA GLN A 264 -6.387 -1.748 2.723 1.00 0.00 C ATOM 397 C GLN A 264 -6.720 -2.256 4.122 1.00 0.00 C ATOM 398 O GLN A 264 -7.004 -3.438 4.312 1.00 0.00 O ATOM 399 CB GLN A 264 -4.910 -2.000 2.415 1.00 0.00 C ATOM 400 CG GLN A 264 -4.630 -2.258 0.943 1.00 0.00 C ATOM 401 CD GLN A 264 -3.279 -2.905 0.710 1.00 0.00 C ATOM 402 OE1 GLN A 264 -2.313 -2.624 1.421 1.00 0.00 O ATOM 403 NE2 GLN A 264 -3.204 -3.776 -0.289 1.00 0.00 N ATOM 0 H GLN A 264 -5.907 0.250 2.306 1.00 0.00 H new ATOM 0 HA GLN A 264 -7.000 -2.292 2.004 1.00 0.00 H new ATOM 0 HB2 GLN A 264 -4.327 -1.139 2.741 1.00 0.00 H new ATOM 0 HB3 GLN A 264 -4.567 -2.856 2.997 1.00 0.00 H new ATOM 0 HG2 GLN A 264 -5.411 -2.900 0.536 1.00 0.00 H new ATOM 0 HG3 GLN A 264 -4.676 -1.315 0.398 1.00 0.00 H new ATOM 0 HE21 GLN A 264 -4.030 -3.978 -0.852 1.00 0.00 H new ATOM 0 HE22 GLN A 264 -2.320 -4.243 -0.493 1.00 0.00 H new ATOM 412 N ARG A 265 -6.684 -1.354 5.097 1.00 0.00 N ATOM 413 CA ARG A 265 -6.981 -1.711 6.479 1.00 0.00 C ATOM 414 C ARG A 265 -8.386 -2.293 6.600 1.00 0.00 C ATOM 415 O ARG A 265 -8.574 -3.379 7.148 1.00 0.00 O ATOM 416 CB ARG A 265 -6.845 -0.486 7.385 1.00 0.00 C ATOM 417 CG ARG A 265 -5.404 -0.112 7.691 1.00 0.00 C ATOM 418 CD ARG A 265 -5.326 1.050 8.670 1.00 0.00 C ATOM 419 NE ARG A 265 -3.972 1.587 8.774 1.00 0.00 N ATOM 420 CZ ARG A 265 -3.019 1.039 9.521 1.00 0.00 C ATOM 421 NH1 ARG A 265 -3.272 -0.056 10.225 1.00 0.00 N ATOM 422 NH2 ARG A 265 -1.811 1.586 9.565 1.00 0.00 N ATOM 0 H ARG A 265 -6.452 -0.371 4.956 1.00 0.00 H new ATOM 0 HA ARG A 265 -6.264 -2.469 6.794 1.00 0.00 H new ATOM 0 HB2 ARG A 265 -7.339 0.362 6.911 1.00 0.00 H new ATOM 0 HB3 ARG A 265 -7.369 -0.677 8.322 1.00 0.00 H new ATOM 0 HG2 ARG A 265 -4.883 -0.975 8.106 1.00 0.00 H new ATOM 0 HG3 ARG A 265 -4.892 0.155 6.766 1.00 0.00 H new ATOM 0 HD2 ARG A 265 -6.006 1.840 8.350 1.00 0.00 H new ATOM 0 HD3 ARG A 265 -5.661 0.719 9.653 1.00 0.00 H new ATOM 0 HE ARG A 265 -3.745 2.429 8.244 1.00 0.00 H new ATOM 0 HH11 ARG A 265 -4.199 -0.479 10.194 1.00 0.00 H new ATOM 0 HH12 ARG A 265 -2.539 -0.475 10.798 1.00 0.00 H new ATOM 0 HH21 ARG A 265 -1.613 2.428 9.025 1.00 0.00 H new ATOM 0 HH22 ARG A 265 -1.081 1.164 10.139 1.00 0.00 H new ATOM 436 N SER A 266 -9.370 -1.562 6.086 1.00 0.00 N ATOM 437 CA SER A 266 -10.759 -2.004 6.140 1.00 0.00 C ATOM 438 C SER A 266 -11.076 -2.944 4.981 1.00 0.00 C ATOM 439 O SER A 266 -11.944 -3.811 5.090 1.00 0.00 O ATOM 440 CB SER A 266 -11.701 -0.798 6.106 1.00 0.00 C ATOM 441 OG SER A 266 -12.910 -1.077 6.790 1.00 0.00 O ATOM 0 H SER A 266 -9.231 -0.661 5.628 1.00 0.00 H new ATOM 0 HA SER A 266 -10.906 -2.546 7.074 1.00 0.00 H new ATOM 0 HB2 SER A 266 -11.212 0.063 6.562 1.00 0.00 H new ATOM 0 HB3 SER A 266 -11.918 -0.531 5.072 1.00 0.00 H new ATOM 0 HG SER A 266 -13.494 -0.291 6.756 1.00 0.00 H new ATOM 447 N CYS A 267 -10.366 -2.766 3.872 1.00 0.00 N ATOM 448 CA CYS A 267 -10.570 -3.596 2.692 1.00 0.00 C ATOM 449 C CYS A 267 -10.075 -5.019 2.935 1.00 0.00 C ATOM 450 O CYS A 267 -8.870 -5.272 2.963 1.00 0.00 O ATOM 451 CB CYS A 267 -9.848 -2.992 1.486 1.00 0.00 C ATOM 452 SG CYS A 267 -10.445 -3.604 -0.122 1.00 0.00 S ATOM 0 H CYS A 267 -9.644 -2.054 3.766 1.00 0.00 H new ATOM 0 HA CYS A 267 -11.640 -3.633 2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 267 -9.960 -1.908 1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 267 -8.782 -3.204 1.570 1.00 0.00 H new ATOM 0 HG CYS A 267 -9.605 -3.265 -1.054 1.00 0.00 H new