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 2.691 3.520 0.445 1.00 0.00 N ATOM 244 CA ILE A 169 3.299 2.203 0.544 1.00 0.00 C ATOM 245 C ILE A 169 3.899 2.013 1.946 1.00 0.00 C ATOM 246 O ILE A 169 3.144 1.868 2.900 1.00 0.00 O ATOM 247 CB ILE A 169 4.350 1.981 -0.573 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.100 0.658 -0.368 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.317 3.156 -0.650 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.023 -0.273 -1.558 1.00 0.00 C ATOM 0 HA ILE A 169 2.528 1.446 0.398 1.00 0.00 H new ATOM 0 HB ILE A 169 3.823 1.919 -1.525 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.147 0.873 -0.153 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.692 0.151 0.506 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.045 2.977 -1.441 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.763 4.069 -0.867 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.836 3.263 0.303 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.575 -1.187 -1.341 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.981 -0.518 -1.761 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.457 0.215 -2.430 1.00 0.00 H new ATOM 262 N ILE A 170 5.236 2.037 2.070 1.00 0.00 N ATOM 263 CA ILE A 170 5.933 1.890 3.356 1.00 0.00 C ATOM 264 C ILE A 170 5.201 0.965 4.320 1.00 0.00 C ATOM 265 O ILE A 170 5.718 -0.076 4.724 1.00 0.00 O ATOM 266 CB ILE A 170 6.138 3.258 4.038 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.718 4.268 3.047 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.049 3.115 5.249 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.480 5.707 3.445 1.00 0.00 C ATOM 0 H ILE A 170 5.866 2.160 1.277 1.00 0.00 H new ATOM 0 HA ILE A 170 6.899 1.443 3.121 1.00 0.00 H new ATOM 0 HB ILE A 170 5.169 3.626 4.376 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.791 4.098 2.953 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.280 4.094 2.064 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.184 4.089 5.720 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.599 2.426 5.964 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.017 2.728 4.932 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.918 6.368 2.697 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.408 5.894 3.511 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.942 5.898 4.414 1.00 0.00 H new ATOM 281 N LEU A 171 3.997 1.367 4.680 1.00 0.00 N ATOM 282 CA LEU A 171 3.164 0.600 5.603 1.00 0.00 C ATOM 283 C LEU A 171 2.760 -0.736 4.986 1.00 0.00 C ATOM 284 O LEU A 171 2.948 -1.788 5.586 1.00 0.00 O ATOM 285 CB LEU A 171 1.903 1.385 6.003 1.00 0.00 C ATOM 286 CG LEU A 171 1.928 2.896 5.737 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.682 3.553 6.309 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.181 3.529 6.328 1.00 0.00 C ATOM 0 H LEU A 171 3.565 2.229 4.346 1.00 0.00 H new ATOM 0 HA LEU A 171 3.757 0.416 6.499 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.052 0.958 5.472 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.726 1.228 7.067 1.00 0.00 H new ATOM 0 HG LEU A 171 1.943 3.054 4.659 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.713 4.625 6.113 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.203 3.124 5.840 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.642 3.382 7.385 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.177 4.600 6.127 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.200 3.362 7.405 1.00 0.00 H new ATOM 0 HD23 LEU A 171 4.064 3.078 5.876 1.00 0.00 H new ATOM 300 N ASP A 172 2.204 -0.684 3.782 1.00 0.00 N ATOM 301 CA ASP A 172 1.775 -1.891 3.086 1.00 0.00 C ATOM 302 C ASP A 172 2.975 -2.695 2.592 1.00 0.00 C ATOM 303 O ASP A 172 2.825 -3.829 2.137 1.00 0.00 O ATOM 304 CB ASP A 172 0.865 -1.533 1.909 1.00 0.00 C ATOM 305 CG ASP A 172 -0.340 -2.447 1.814 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.293 -3.554 2.392 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.331 -2.059 1.161 1.00 0.00 O ATOM 0 H ASP A 172 2.039 0.181 3.267 1.00 0.00 H new ATOM 0 HA ASP A 172 1.217 -2.506 3.793 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.528 -0.502 2.014 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.435 -1.590 0.982 1.00 0.00 H new ATOM 312 N ALA A 173 4.163 -2.104 2.679 1.00 0.00 N ATOM 313 CA ALA A 173 5.376 -2.773 2.235 1.00 0.00 C ATOM 314 C ALA A 173 5.841 -3.798 3.263 1.00 0.00 C ATOM 315 O ALA A 173 6.044 -4.967 2.939 1.00 0.00 O ATOM 316 CB ALA A 173 6.473 -1.755 1.964 1.00 0.00 C ATOM 0 H ALA A 173 4.309 -1.166 3.052 1.00 0.00 H new ATOM 0 HA ALA A 173 5.153 -3.301 1.308 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.374 -2.271 1.633 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.144 -1.064 1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.688 -1.200 2.877 1.00 0.00 H new ATOM 322 N GLY A 174 6.007 -3.351 4.504 1.00 0.00 N ATOM 323 CA GLY A 174 6.444 -4.242 5.562 1.00 0.00 C ATOM 324 C GLY A 174 5.383 -4.446 6.627 1.00 0.00 C ATOM 325 O GLY A 174 5.479 -5.372 7.432 1.00 0.00 O ATOM 0 H GLY A 174 5.846 -2.387 4.795 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.712 -5.207 5.132 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.345 -3.838 6.024 1.00 0.00 H new ATOM 329 N TYR A 175 4.371 -3.578 6.634 1.00 0.00 N ATOM 330 CA TYR A 175 3.277 -3.654 7.605 1.00 0.00 C ATOM 331 C TYR A 175 3.737 -3.263 9.013 1.00 0.00 C ATOM 332 O TYR A 175 3.050 -2.514 9.708 1.00 0.00 O ATOM 333 CB TYR A 175 2.667 -5.061 7.624 1.00 0.00 C ATOM 334 CG TYR A 175 1.605 -5.251 8.686 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.686 -4.247 8.965 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.526 -6.434 9.411 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.283 -4.417 9.936 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.560 -6.610 10.384 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.342 -5.600 10.642 1.00 0.00 C ATOM 340 OH TYR A 175 -1.304 -5.772 11.611 1.00 0.00 O ATOM 0 H TYR A 175 4.286 -2.807 5.972 1.00 0.00 H new ATOM 0 HA TYR A 175 2.516 -2.939 7.291 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.233 -5.272 6.647 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.462 -5.790 7.783 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.729 -3.319 8.414 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.230 -7.228 9.211 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.990 -3.627 10.141 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.512 -7.535 10.940 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.208 -6.661 12.013 1.00 0.00 H new ATOM 350 N PHE A 176 4.891 -3.774 9.433 1.00 0.00 N ATOM 351 CA PHE A 176 5.421 -3.476 10.759 1.00 0.00 C ATOM 352 C PHE A 176 6.384 -2.285 10.723 1.00 0.00 C ATOM 353 O PHE A 176 6.940 -1.898 11.749 1.00 0.00 O ATOM 354 CB PHE A 176 6.127 -4.713 11.325 1.00 0.00 C ATOM 355 CG PHE A 176 6.861 -4.463 12.613 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.184 -4.460 13.822 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.227 -4.236 12.613 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.858 -4.233 15.008 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.906 -4.008 13.794 1.00 0.00 C ATOM 360 CZ PHE A 176 8.221 -4.006 14.994 1.00 0.00 C ATOM 0 H PHE A 176 5.476 -4.396 8.875 1.00 0.00 H new ATOM 0 HA PHE A 176 4.586 -3.207 11.406 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.388 -5.498 11.486 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.833 -5.087 10.583 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.119 -4.637 13.838 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.768 -4.237 11.678 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.320 -4.233 15.944 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.971 -3.831 13.780 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.750 -3.827 15.919 1.00 0.00 H new