USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.267 2.265 0.178 1.00 0.00 N ATOM 244 CA ILE A 169 3.332 1.396 -0.311 1.00 0.00 C ATOM 245 C ILE A 169 4.305 1.064 0.806 1.00 0.00 C ATOM 246 O ILE A 169 4.747 -0.073 0.957 1.00 0.00 O ATOM 247 CB ILE A 169 4.114 2.063 -1.462 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.939 1.017 -2.216 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.012 3.183 -0.935 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.968 1.230 -3.714 1.00 0.00 C ATOM 0 HA ILE A 169 2.861 0.484 -0.677 1.00 0.00 H new ATOM 0 HB ILE A 169 3.398 2.506 -2.154 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.961 1.030 -1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.534 0.027 -2.006 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.552 3.637 -1.765 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.400 3.939 -0.443 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.725 2.772 -0.220 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.571 0.451 -4.181 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.952 1.187 -4.107 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.402 2.205 -3.934 1.00 0.00 H new ATOM 262 N ILE A 170 4.640 2.092 1.565 1.00 0.00 N ATOM 263 CA ILE A 170 5.574 1.987 2.670 1.00 0.00 C ATOM 264 C ILE A 170 4.944 1.293 3.871 1.00 0.00 C ATOM 265 O ILE A 170 5.564 0.436 4.502 1.00 0.00 O ATOM 266 CB ILE A 170 6.071 3.376 3.076 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.890 4.231 3.527 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.818 4.025 1.916 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.083 5.720 3.330 1.00 0.00 C ATOM 0 H ILE A 170 4.267 3.032 1.430 1.00 0.00 H new ATOM 0 HA ILE A 170 6.417 1.383 2.334 1.00 0.00 H new ATOM 0 HB ILE A 170 6.766 3.287 3.911 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.001 3.917 2.981 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.700 4.038 4.583 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.167 5.013 2.216 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.672 3.406 1.641 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.149 4.121 1.061 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.196 6.251 3.677 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.951 6.053 3.899 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.241 5.930 2.272 1.00 0.00 H new ATOM 281 N LEU A 171 3.705 1.655 4.178 1.00 0.00 N ATOM 282 CA LEU A 171 2.993 1.048 5.292 1.00 0.00 C ATOM 283 C LEU A 171 2.759 -0.426 4.997 1.00 0.00 C ATOM 284 O LEU A 171 3.148 -1.299 5.771 1.00 0.00 O ATOM 285 CB LEU A 171 1.658 1.759 5.529 1.00 0.00 C ATOM 286 CG LEU A 171 1.064 1.573 6.928 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.329 2.798 7.788 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.431 1.293 6.841 1.00 0.00 C ATOM 0 H LEU A 171 3.174 2.364 3.672 1.00 0.00 H new ATOM 0 HA LEU A 171 3.595 1.146 6.195 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.794 2.825 5.348 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.937 1.400 4.794 1.00 0.00 H new ATOM 0 HG LEU A 171 1.547 0.715 7.395 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.899 2.647 8.778 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.404 2.953 7.879 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.874 3.673 7.325 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.836 1.164 7.845 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.930 2.130 6.353 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.598 0.384 6.262 1.00 0.00 H new ATOM 300 N ASP A 172 2.142 -0.690 3.850 1.00 0.00 N ATOM 301 CA ASP A 172 1.874 -2.054 3.413 1.00 0.00 C ATOM 302 C ASP A 172 3.152 -2.727 2.905 1.00 0.00 C ATOM 303 O ASP A 172 3.122 -3.879 2.471 1.00 0.00 O ATOM 304 CB ASP A 172 0.810 -2.063 2.314 1.00 0.00 C ATOM 305 CG ASP A 172 -0.456 -1.337 2.727 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.451 -0.694 3.799 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.454 -1.412 1.980 1.00 0.00 O ATOM 0 H ASP A 172 1.817 0.028 3.203 1.00 0.00 H new ATOM 0 HA ASP A 172 1.504 -2.615 4.271 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.216 -1.597 1.416 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.567 -3.094 2.057 1.00 0.00 H new ATOM 312 N ALA A 173 4.276 -2.006 2.960 1.00 0.00 N ATOM 313 CA ALA A 173 5.549 -2.550 2.505 1.00 0.00 C ATOM 314 C ALA A 173 6.056 -3.586 3.496 1.00 0.00 C ATOM 315 O ALA A 173 6.241 -4.755 3.157 1.00 0.00 O ATOM 316 CB ALA A 173 6.574 -1.438 2.339 1.00 0.00 C ATOM 0 H ALA A 173 4.326 -1.051 3.314 1.00 0.00 H new ATOM 0 HA ALA A 173 5.398 -3.029 1.537 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.519 -1.862 1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.214 -0.718 1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.725 -0.936 3.295 1.00 0.00 H new ATOM 322 N GLY A 174 6.258 -3.146 4.732 1.00 0.00 N ATOM 323 CA GLY A 174 6.717 -4.036 5.777 1.00 0.00 C ATOM 324 C GLY A 174 5.645 -4.269 6.827 1.00 0.00 C ATOM 325 O GLY A 174 5.837 -5.066 7.742 1.00 0.00 O ATOM 0 H GLY A 174 6.110 -2.181 5.029 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.011 -4.990 5.339 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.604 -3.615 6.250 1.00 0.00 H new ATOM 329 N TYR A 175 4.513 -3.569 6.676 1.00 0.00 N ATOM 330 CA TYR A 175 3.367 -3.663 7.585 1.00 0.00 C ATOM 331 C TYR A 175 3.743 -3.367 9.036 1.00 0.00 C ATOM 332 O TYR A 175 3.144 -2.501 9.673 1.00 0.00 O ATOM 333 CB TYR A 175 2.666 -5.026 7.475 1.00 0.00 C ATOM 334 CG TYR A 175 3.518 -6.142 6.910 1.00 0.00 C ATOM 335 CD1 TYR A 175 3.792 -6.212 5.550 1.00 0.00 C ATOM 336 CD2 TYR A 175 4.045 -7.125 7.738 1.00 0.00 C ATOM 337 CE1 TYR A 175 4.570 -7.230 5.031 1.00 0.00 C ATOM 338 CE2 TYR A 175 4.823 -8.147 7.226 1.00 0.00 C ATOM 339 CZ TYR A 175 5.082 -8.195 5.872 1.00 0.00 C ATOM 340 OH TYR A 175 5.856 -9.210 5.359 1.00 0.00 O ATOM 0 H TYR A 175 4.367 -2.913 5.908 1.00 0.00 H new ATOM 0 HA TYR A 175 2.665 -2.891 7.269 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.320 -5.320 8.466 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.781 -4.913 6.849 1.00 0.00 H new ATOM 0 HD1 TYR A 175 3.391 -5.459 4.888 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.844 -7.090 8.799 1.00 0.00 H new ATOM 0 HE1 TYR A 175 4.776 -7.269 3.972 1.00 0.00 H new ATOM 0 HE2 TYR A 175 5.226 -8.904 7.883 1.00 0.00 H new ATOM 0 HH TYR A 175 6.138 -9.805 6.085 1.00 0.00 H new ATOM 350 N PHE A 176 4.731 -4.078 9.557 1.00 0.00 N ATOM 351 CA PHE A 176 5.173 -3.880 10.930 1.00 0.00 C ATOM 352 C PHE A 176 6.309 -2.859 11.001 1.00 0.00 C ATOM 353 O PHE A 176 6.997 -2.756 12.017 1.00 0.00 O ATOM 354 CB PHE A 176 5.634 -5.209 11.525 1.00 0.00 C ATOM 355 CG PHE A 176 4.512 -6.042 12.075 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.541 -5.474 12.884 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.429 -7.394 11.783 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.507 -6.238 13.391 1.00 0.00 C ATOM 359 CE2 PHE A 176 3.398 -8.163 12.288 1.00 0.00 C ATOM 360 CZ PHE A 176 2.436 -7.585 13.091 1.00 0.00 C ATOM 0 H PHE A 176 5.243 -4.799 9.049 1.00 0.00 H new ATOM 0 HA PHE A 176 4.331 -3.496 11.506 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.157 -5.780 10.757 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.353 -5.012 12.320 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.593 -4.422 13.121 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.178 -7.852 11.154 1.00 0.00 H new ATOM 0 HE1 PHE A 176 1.756 -5.783 14.020 1.00 0.00 H new ATOM 0 HE2 PHE A 176 3.345 -9.216 12.054 1.00 0.00 H new ATOM 0 HZ PHE A 176 1.629 -8.185 13.485 1.00 0.00 H new