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 3.005 2.992 0.761 1.00 0.00 N ATOM 244 CA ILE A 169 4.202 2.171 0.638 1.00 0.00 C ATOM 245 C ILE A 169 4.660 1.667 2.001 1.00 0.00 C ATOM 246 O ILE A 169 5.215 0.580 2.123 1.00 0.00 O ATOM 247 CB ILE A 169 5.347 2.975 -0.011 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.283 2.044 -0.784 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.118 3.773 1.035 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.037 1.075 0.100 1.00 0.00 C ATOM 0 HA ILE A 169 3.952 1.318 0.007 1.00 0.00 H new ATOM 0 HB ILE A 169 4.909 3.684 -0.714 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.701 1.480 -1.513 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.999 2.645 -1.344 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.919 4.330 0.550 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.442 4.468 1.533 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.544 3.091 1.771 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.681 0.447 -0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.646 1.631 0.813 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.328 0.448 0.641 1.00 0.00 H new ATOM 262 N ILE A 170 4.430 2.493 3.009 1.00 0.00 N ATOM 263 CA ILE A 170 4.819 2.193 4.381 1.00 0.00 C ATOM 264 C ILE A 170 3.997 1.048 4.959 1.00 0.00 C ATOM 265 O ILE A 170 4.547 0.108 5.533 1.00 0.00 O ATOM 266 CB ILE A 170 4.647 3.431 5.283 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.267 4.673 4.633 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.250 3.182 6.656 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.695 4.481 4.172 1.00 0.00 C ATOM 0 H ILE A 170 3.966 3.395 2.900 1.00 0.00 H new ATOM 0 HA ILE A 170 5.868 1.899 4.355 1.00 0.00 H new ATOM 0 HB ILE A 170 3.580 3.614 5.407 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.657 4.966 3.778 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.234 5.497 5.345 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.118 4.068 7.277 1.00 0.00 H new ATOM 0 HG22 ILE A 170 4.751 2.333 7.124 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.313 2.966 6.553 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.060 5.405 3.724 1.00 0.00 H new ATOM 0 HD12 ILE A 170 7.321 4.220 5.025 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.735 3.680 3.434 1.00 0.00 H new ATOM 281 N LEU A 171 2.681 1.116 4.799 1.00 0.00 N ATOM 282 CA LEU A 171 1.810 0.062 5.301 1.00 0.00 C ATOM 283 C LEU A 171 2.098 -1.225 4.543 1.00 0.00 C ATOM 284 O LEU A 171 2.294 -2.285 5.134 1.00 0.00 O ATOM 285 CB LEU A 171 0.340 0.456 5.139 1.00 0.00 C ATOM 286 CG LEU A 171 0.009 1.899 5.521 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.487 2.148 5.422 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.513 2.208 6.924 1.00 0.00 C ATOM 0 H LEU A 171 2.198 1.882 4.330 1.00 0.00 H new ATOM 0 HA LEU A 171 2.004 -0.089 6.363 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.049 0.296 4.101 1.00 0.00 H new ATOM 0 HB3 LEU A 171 -0.269 -0.213 5.747 1.00 0.00 H new ATOM 0 HG LEU A 171 0.513 2.565 4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.703 3.180 5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -1.819 1.968 4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -2.014 1.474 6.098 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.269 3.239 7.179 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.038 1.535 7.638 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.594 2.071 6.961 1.00 0.00 H new ATOM 300 N ASP A 172 2.146 -1.104 3.223 1.00 0.00 N ATOM 301 CA ASP A 172 2.440 -2.232 2.353 1.00 0.00 C ATOM 302 C ASP A 172 3.933 -2.564 2.378 1.00 0.00 C ATOM 303 O ASP A 172 4.365 -3.552 1.781 1.00 0.00 O ATOM 304 CB ASP A 172 1.996 -1.932 0.920 1.00 0.00 C ATOM 305 CG ASP A 172 0.546 -2.303 0.677 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.130 -3.393 1.121 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.172 -1.503 0.041 1.00 0.00 O ATOM 0 H ASP A 172 1.983 -0.227 2.729 1.00 0.00 H new ATOM 0 HA ASP A 172 1.886 -3.096 2.722 1.00 0.00 H new ATOM 0 HB2 ASP A 172 2.137 -0.871 0.713 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.631 -2.480 0.223 1.00 0.00 H new ATOM 312 N ALA A 173 4.720 -1.739 3.074 1.00 0.00 N ATOM 313 CA ALA A 173 6.157 -1.962 3.168 1.00 0.00 C ATOM 314 C ALA A 173 6.437 -3.130 4.102 1.00 0.00 C ATOM 315 O ALA A 173 6.835 -4.212 3.669 1.00 0.00 O ATOM 316 CB ALA A 173 6.867 -0.710 3.667 1.00 0.00 C ATOM 0 H ALA A 173 4.385 -0.917 3.576 1.00 0.00 H new ATOM 0 HA ALA A 173 6.538 -2.197 2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.939 -0.900 3.729 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.684 0.112 2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.487 -0.445 4.654 1.00 0.00 H new ATOM 322 N GLY A 174 6.196 -2.901 5.385 1.00 0.00 N ATOM 323 CA GLY A 174 6.390 -3.933 6.384 1.00 0.00 C ATOM 324 C GLY A 174 5.101 -4.218 7.129 1.00 0.00 C ATOM 325 O GLY A 174 4.935 -5.279 7.730 1.00 0.00 O ATOM 0 H GLY A 174 5.866 -2.009 5.755 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.747 -4.845 5.905 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.160 -3.621 7.089 1.00 0.00 H new ATOM 329 N TYR A 175 4.182 -3.251 7.079 1.00 0.00 N ATOM 330 CA TYR A 175 2.883 -3.355 7.730 1.00 0.00 C ATOM 331 C TYR A 175 2.984 -3.158 9.244 1.00 0.00 C ATOM 332 O TYR A 175 1.970 -2.963 9.915 1.00 0.00 O ATOM 333 CB TYR A 175 2.227 -4.701 7.419 1.00 0.00 C ATOM 334 CG TYR A 175 0.777 -4.783 7.840 1.00 0.00 C ATOM 335 CD1 TYR A 175 -0.096 -3.727 7.608 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.282 -5.917 8.471 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.422 -3.799 7.993 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.042 -5.997 8.860 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.889 -4.936 8.618 1.00 0.00 C ATOM 340 OH TYR A 175 -3.208 -5.012 9.005 1.00 0.00 O ATOM 0 H TYR A 175 4.323 -2.371 6.582 1.00 0.00 H new ATOM 0 HA TYR A 175 2.260 -2.554 7.331 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.296 -4.890 6.348 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.786 -5.492 7.919 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.267 -2.835 7.119 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.943 -6.750 8.661 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -2.088 -2.970 7.805 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.411 -6.885 9.351 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.375 -5.879 9.430 1.00 0.00 H new ATOM 350 N PHE A 176 4.203 -3.182 9.777 1.00 0.00 N ATOM 351 CA PHE A 176 4.414 -2.979 11.204 1.00 0.00 C ATOM 352 C PHE A 176 4.716 -1.510 11.459 1.00 0.00 C ATOM 353 O PHE A 176 5.657 -1.162 12.174 1.00 0.00 O ATOM 354 CB PHE A 176 5.565 -3.854 11.706 1.00 0.00 C ATOM 355 CG PHE A 176 5.673 -3.903 13.204 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.813 -4.694 13.947 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.634 -3.157 13.868 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.910 -4.742 15.325 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.734 -3.200 15.245 1.00 0.00 C ATOM 360 CZ PHE A 176 5.871 -3.995 15.975 1.00 0.00 C ATOM 0 H PHE A 176 5.057 -3.340 9.242 1.00 0.00 H new ATOM 0 HA PHE A 176 3.512 -3.264 11.746 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.433 -4.867 11.326 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.502 -3.479 11.294 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.058 -5.280 13.444 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.312 -2.535 13.302 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.234 -5.364 15.893 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.486 -2.613 15.751 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.949 -4.032 17.052 1.00 0.00 H new