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 2.871 1.657 -0.313 1.00 0.00 N ATOM 244 CA ILE A 169 4.249 1.183 -0.290 1.00 0.00 C ATOM 245 C ILE A 169 4.850 1.276 1.107 1.00 0.00 C ATOM 246 O ILE A 169 5.626 0.418 1.517 1.00 0.00 O ATOM 247 CB ILE A 169 5.123 1.985 -1.279 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.253 1.111 -1.823 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.683 3.244 -0.627 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.199 0.612 -0.754 1.00 0.00 C ATOM 0 HA ILE A 169 4.232 0.136 -0.592 1.00 0.00 H new ATOM 0 HB ILE A 169 4.491 2.295 -2.111 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.822 0.256 -2.343 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.819 1.680 -2.561 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.294 3.787 -1.349 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.861 3.879 -0.297 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.295 2.968 0.231 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.975 -0.001 -1.212 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.659 1.462 -0.249 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.646 0.015 -0.029 1.00 0.00 H new ATOM 262 N ILE A 170 4.492 2.334 1.819 1.00 0.00 N ATOM 263 CA ILE A 170 4.997 2.570 3.169 1.00 0.00 C ATOM 264 C ILE A 170 4.343 1.643 4.191 1.00 0.00 C ATOM 265 O ILE A 170 5.028 0.912 4.906 1.00 0.00 O ATOM 266 CB ILE A 170 4.767 4.029 3.606 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.203 4.994 2.500 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.514 4.320 4.899 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.045 5.644 1.775 1.00 0.00 C ATOM 0 H ILE A 170 3.848 3.050 1.483 1.00 0.00 H new ATOM 0 HA ILE A 170 6.067 2.363 3.136 1.00 0.00 H new ATOM 0 HB ILE A 170 3.702 4.174 3.786 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.832 5.771 2.934 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.816 4.454 1.778 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.341 5.355 5.194 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.156 3.654 5.684 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.581 4.160 4.747 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.428 6.314 1.006 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.428 4.874 1.311 1.00 0.00 H new ATOM 0 HD13 ILE A 170 3.444 6.212 2.485 1.00 0.00 H new ATOM 281 N LEU A 171 3.017 1.682 4.263 1.00 0.00 N ATOM 282 CA LEU A 171 2.286 0.844 5.209 1.00 0.00 C ATOM 283 C LEU A 171 2.437 -0.631 4.855 1.00 0.00 C ATOM 284 O LEU A 171 2.830 -1.445 5.691 1.00 0.00 O ATOM 285 CB LEU A 171 0.800 1.226 5.238 1.00 0.00 C ATOM 286 CG LEU A 171 0.207 1.674 3.897 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.138 1.007 3.656 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.069 3.189 3.855 1.00 0.00 C ATOM 0 H LEU A 171 2.429 2.280 3.683 1.00 0.00 H new ATOM 0 HA LEU A 171 2.710 1.010 6.199 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.230 0.370 5.600 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.663 2.029 5.962 1.00 0.00 H new ATOM 0 HG LEU A 171 0.887 1.368 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.542 1.338 2.699 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -1.010 -0.075 3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.828 1.279 4.455 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.353 3.489 2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.589 3.517 4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.050 3.647 3.979 1.00 0.00 H new ATOM 300 N ASP A 172 2.127 -0.967 3.609 1.00 0.00 N ATOM 301 CA ASP A 172 2.228 -2.340 3.128 1.00 0.00 C ATOM 302 C ASP A 172 3.679 -2.753 2.876 1.00 0.00 C ATOM 303 O ASP A 172 3.932 -3.826 2.328 1.00 0.00 O ATOM 304 CB ASP A 172 1.408 -2.517 1.849 1.00 0.00 C ATOM 305 CG ASP A 172 0.765 -3.887 1.760 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.224 -4.127 2.483 1.00 0.00 O ATOM 307 OD2 ASP A 172 1.252 -4.721 0.967 1.00 0.00 O ATOM 0 H ASP A 172 1.801 -0.302 2.908 1.00 0.00 H new ATOM 0 HA ASP A 172 1.828 -2.987 3.909 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.633 -1.752 1.809 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.052 -2.364 0.983 1.00 0.00 H new ATOM 312 N ALA A 173 4.633 -1.915 3.284 1.00 0.00 N ATOM 313 CA ALA A 173 6.041 -2.235 3.097 1.00 0.00 C ATOM 314 C ALA A 173 6.438 -3.340 4.062 1.00 0.00 C ATOM 315 O ALA A 173 6.705 -4.471 3.659 1.00 0.00 O ATOM 316 CB ALA A 173 6.906 -1.002 3.317 1.00 0.00 C ATOM 0 H ALA A 173 4.456 -1.020 3.741 1.00 0.00 H new ATOM 0 HA ALA A 173 6.196 -2.576 2.073 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.954 -1.263 3.173 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.623 -0.227 2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.761 -0.632 4.332 1.00 0.00 H new ATOM 322 N GLY A 174 6.434 -3.005 5.345 1.00 0.00 N ATOM 323 CA GLY A 174 6.751 -3.974 6.371 1.00 0.00 C ATOM 324 C GLY A 174 5.572 -4.190 7.302 1.00 0.00 C ATOM 325 O GLY A 174 5.696 -4.866 8.319 1.00 0.00 O ATOM 0 H GLY A 174 6.215 -2.072 5.694 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.031 -4.920 5.908 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.613 -3.633 6.944 1.00 0.00 H new ATOM 329 N TYR A 175 4.424 -3.610 6.927 1.00 0.00 N ATOM 330 CA TYR A 175 3.184 -3.701 7.679 1.00 0.00 C ATOM 331 C TYR A 175 3.373 -3.269 9.130 1.00 0.00 C ATOM 332 O TYR A 175 2.789 -2.282 9.575 1.00 0.00 O ATOM 333 CB TYR A 175 2.603 -5.114 7.603 1.00 0.00 C ATOM 334 CG TYR A 175 3.484 -6.126 6.900 1.00 0.00 C ATOM 335 CD1 TYR A 175 3.578 -6.143 5.513 1.00 0.00 C ATOM 336 CD2 TYR A 175 4.218 -7.061 7.619 1.00 0.00 C ATOM 337 CE1 TYR A 175 4.379 -7.063 4.864 1.00 0.00 C ATOM 338 CE2 TYR A 175 5.021 -7.983 6.976 1.00 0.00 C ATOM 339 CZ TYR A 175 5.098 -7.980 5.599 1.00 0.00 C ATOM 340 OH TYR A 175 5.898 -8.898 4.956 1.00 0.00 O ATOM 0 H TYR A 175 4.339 -3.056 6.075 1.00 0.00 H new ATOM 0 HA TYR A 175 2.473 -3.013 7.222 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.406 -5.466 8.616 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.643 -5.070 7.089 1.00 0.00 H new ATOM 0 HD1 TYR A 175 3.016 -5.426 4.934 1.00 0.00 H new ATOM 0 HD2 TYR A 175 4.160 -7.067 8.697 1.00 0.00 H new ATOM 0 HE1 TYR A 175 4.441 -7.063 3.786 1.00 0.00 H new ATOM 0 HE2 TYR A 175 5.586 -8.703 7.549 1.00 0.00 H new ATOM 0 HH TYR A 175 6.337 -9.471 5.619 1.00 0.00 H new ATOM 350 N PHE A 176 4.195 -4.008 9.853 1.00 0.00 N ATOM 351 CA PHE A 176 4.474 -3.705 11.252 1.00 0.00 C ATOM 352 C PHE A 176 5.833 -3.022 11.412 1.00 0.00 C ATOM 353 O PHE A 176 6.245 -2.701 12.527 1.00 0.00 O ATOM 354 CB PHE A 176 4.435 -4.986 12.087 1.00 0.00 C ATOM 355 CG PHE A 176 4.477 -4.737 13.568 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.693 -3.747 14.140 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.302 -5.492 14.387 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.731 -3.517 15.502 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.343 -5.264 15.750 1.00 0.00 C ATOM 360 CZ PHE A 176 4.557 -4.276 16.308 1.00 0.00 C ATOM 0 H PHE A 176 4.685 -4.828 9.495 1.00 0.00 H new ATOM 0 HA PHE A 176 3.704 -3.019 11.606 1.00 0.00 H new ATOM 0 HB2 PHE A 176 3.528 -5.540 11.845 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.279 -5.618 11.809 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.046 -3.150 13.515 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.919 -6.266 13.956 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.115 -2.744 15.936 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.990 -5.859 16.378 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.588 -4.097 17.373 1.00 0.00 H new