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 1.994 2.341 0.572 1.00 0.00 N ATOM 244 CA ILE A 169 2.769 1.307 -0.102 1.00 0.00 C ATOM 245 C ILE A 169 3.999 0.931 0.717 1.00 0.00 C ATOM 246 O ILE A 169 4.329 -0.245 0.864 1.00 0.00 O ATOM 247 CB ILE A 169 3.200 1.764 -1.513 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.472 0.551 -2.404 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.423 2.672 -1.453 1.00 0.00 C ATOM 250 CD1 ILE A 169 2.216 -0.134 -2.894 1.00 0.00 C ATOM 0 HA ILE A 169 2.129 0.430 -0.201 1.00 0.00 H new ATOM 0 HB ILE A 169 2.382 2.340 -1.945 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.062 0.867 -3.264 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.076 -0.168 -1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.700 2.976 -2.462 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.191 3.556 -0.859 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.253 2.134 -0.995 1.00 0.00 H new ATOM 0 HD11 ILE A 169 2.486 -0.985 -3.520 1.00 0.00 H new ATOM 0 HD12 ILE A 169 1.634 -0.482 -2.040 1.00 0.00 H new ATOM 0 HD13 ILE A 169 1.621 0.570 -3.476 1.00 0.00 H new ATOM 262 N ILE A 170 4.669 1.949 1.245 1.00 0.00 N ATOM 263 CA ILE A 170 5.867 1.754 2.056 1.00 0.00 C ATOM 264 C ILE A 170 5.510 1.204 3.432 1.00 0.00 C ATOM 265 O ILE A 170 6.153 0.279 3.930 1.00 0.00 O ATOM 266 CB ILE A 170 6.649 3.071 2.235 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.900 3.737 0.880 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.965 2.815 2.954 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.730 5.240 0.906 1.00 0.00 C ATOM 0 H ILE A 170 4.401 2.926 1.125 1.00 0.00 H new ATOM 0 HA ILE A 170 6.494 1.037 1.526 1.00 0.00 H new ATOM 0 HB ILE A 170 6.048 3.747 2.844 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.911 3.499 0.549 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.216 3.315 0.144 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.504 3.755 3.072 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.766 2.385 3.936 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.570 2.121 2.370 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.923 5.645 -0.087 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.711 5.486 1.207 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.433 5.673 1.618 1.00 0.00 H new ATOM 281 N LEU A 171 4.471 1.768 4.039 1.00 0.00 N ATOM 282 CA LEU A 171 4.025 1.320 5.350 1.00 0.00 C ATOM 283 C LEU A 171 3.481 -0.099 5.245 1.00 0.00 C ATOM 284 O LEU A 171 3.939 -1.010 5.936 1.00 0.00 O ATOM 285 CB LEU A 171 2.949 2.262 5.900 1.00 0.00 C ATOM 286 CG LEU A 171 3.464 3.380 6.809 1.00 0.00 C ATOM 287 CD1 LEU A 171 3.870 2.823 8.165 1.00 0.00 C ATOM 288 CD2 LEU A 171 4.634 4.106 6.157 1.00 0.00 C ATOM 0 H LEU A 171 3.925 2.534 3.644 1.00 0.00 H new ATOM 0 HA LEU A 171 4.872 1.330 6.037 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.420 2.713 5.060 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.221 1.671 6.455 1.00 0.00 H new ATOM 0 HG LEU A 171 2.657 4.097 6.960 1.00 0.00 H new ATOM 0 HD11 LEU A 171 4.233 3.633 8.797 1.00 0.00 H new ATOM 0 HD12 LEU A 171 3.008 2.353 8.638 1.00 0.00 H new ATOM 0 HD13 LEU A 171 4.660 2.084 8.033 1.00 0.00 H new ATOM 0 HD21 LEU A 171 4.986 4.897 6.819 1.00 0.00 H new ATOM 0 HD22 LEU A 171 5.444 3.400 5.973 1.00 0.00 H new ATOM 0 HD23 LEU A 171 4.311 4.541 5.211 1.00 0.00 H new ATOM 300 N ASP A 172 2.510 -0.276 4.355 1.00 0.00 N ATOM 301 CA ASP A 172 1.903 -1.577 4.119 1.00 0.00 C ATOM 302 C ASP A 172 2.830 -2.484 3.304 1.00 0.00 C ATOM 303 O ASP A 172 2.441 -3.588 2.921 1.00 0.00 O ATOM 304 CB ASP A 172 0.568 -1.412 3.393 1.00 0.00 C ATOM 305 CG ASP A 172 -0.418 -2.509 3.741 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.872 -2.552 4.904 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.737 -3.325 2.851 1.00 0.00 O ATOM 0 H ASP A 172 2.125 0.474 3.781 1.00 0.00 H new ATOM 0 HA ASP A 172 1.732 -2.047 5.087 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.136 -0.444 3.648 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.741 -1.410 2.317 1.00 0.00 H new ATOM 312 N ALA A 173 4.057 -2.024 3.044 1.00 0.00 N ATOM 313 CA ALA A 173 5.014 -2.815 2.281 1.00 0.00 C ATOM 314 C ALA A 173 5.495 -3.985 3.125 1.00 0.00 C ATOM 315 O ALA A 173 5.409 -5.143 2.716 1.00 0.00 O ATOM 316 CB ALA A 173 6.191 -1.954 1.842 1.00 0.00 C ATOM 0 H ALA A 173 4.405 -1.115 3.350 1.00 0.00 H new ATOM 0 HA ALA A 173 4.524 -3.199 1.386 1.00 0.00 H new ATOM 0 HB1 ALA A 173 6.895 -2.562 1.274 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.831 -1.137 1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.691 -1.546 2.720 1.00 0.00 H new ATOM 322 N GLY A 174 5.964 -3.672 4.326 1.00 0.00 N ATOM 323 CA GLY A 174 6.412 -4.698 5.243 1.00 0.00 C ATOM 324 C GLY A 174 5.395 -4.911 6.348 1.00 0.00 C ATOM 325 O GLY A 174 5.397 -5.942 7.022 1.00 0.00 O ATOM 0 H GLY A 174 6.042 -2.719 4.682 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.570 -5.631 4.703 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.371 -4.413 5.675 1.00 0.00 H new ATOM 329 N TYR A 175 4.517 -3.920 6.522 1.00 0.00 N ATOM 330 CA TYR A 175 3.467 -3.963 7.534 1.00 0.00 C ATOM 331 C TYR A 175 4.013 -3.683 8.935 1.00 0.00 C ATOM 332 O TYR A 175 3.246 -3.453 9.870 1.00 0.00 O ATOM 333 CB TYR A 175 2.753 -5.316 7.517 1.00 0.00 C ATOM 334 CG TYR A 175 1.401 -5.294 8.193 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.500 -4.266 7.947 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.025 -6.298 9.077 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.735 -4.237 8.564 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.210 -6.277 9.697 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.087 -5.244 9.437 1.00 0.00 C ATOM 340 OH TYR A 175 -2.317 -5.219 10.053 1.00 0.00 O ATOM 0 H TYR A 175 4.517 -3.067 5.963 1.00 0.00 H new ATOM 0 HA TYR A 175 2.753 -3.177 7.287 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.628 -5.639 6.483 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.384 -6.057 8.008 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.770 -3.476 7.262 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.709 -7.108 9.283 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.422 -3.429 8.363 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.487 -7.065 10.381 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.407 -6.002 10.636 1.00 0.00 H new ATOM 350 N PHE A 176 5.336 -3.689 9.077 1.00 0.00 N ATOM 351 CA PHE A 176 5.962 -3.421 10.365 1.00 0.00 C ATOM 352 C PHE A 176 6.406 -1.962 10.457 1.00 0.00 C ATOM 353 O PHE A 176 6.909 -1.520 11.490 1.00 0.00 O ATOM 354 CB PHE A 176 7.161 -4.349 10.575 1.00 0.00 C ATOM 355 CG PHE A 176 7.871 -4.120 11.878 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.432 -4.736 13.039 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.976 -3.286 11.943 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.081 -4.525 14.240 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.631 -3.072 13.141 1.00 0.00 C ATOM 360 CZ PHE A 176 9.182 -3.691 14.291 1.00 0.00 C ATOM 0 H PHE A 176 5.991 -3.876 8.318 1.00 0.00 H new ATOM 0 HA PHE A 176 5.227 -3.609 11.148 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.822 -5.384 10.531 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.867 -4.210 9.756 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.572 -5.389 13.004 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.329 -2.798 11.047 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.729 -5.011 15.138 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.493 -2.422 13.178 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.691 -3.524 15.229 1.00 0.00 H new