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 3.398 2.887 0.111 1.00 0.00 N ATOM 244 CA ILE A 169 4.074 1.614 -0.091 1.00 0.00 C ATOM 245 C ILE A 169 4.639 1.073 1.215 1.00 0.00 C ATOM 246 O ILE A 169 4.584 -0.124 1.477 1.00 0.00 O ATOM 247 CB ILE A 169 5.213 1.755 -1.125 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.469 0.417 -1.820 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.488 2.275 -0.472 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.257 0.546 -3.104 1.00 0.00 C ATOM 0 HA ILE A 169 3.332 0.910 -0.468 1.00 0.00 H new ATOM 0 HB ILE A 169 4.902 2.483 -1.874 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.007 -0.241 -1.137 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.513 -0.060 -2.036 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.272 2.364 -1.224 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.297 3.253 -0.029 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.808 1.581 0.305 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.402 -0.441 -3.543 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.711 1.178 -3.804 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.228 0.994 -2.892 1.00 0.00 H new ATOM 262 N ILE A 170 5.185 1.971 2.016 1.00 0.00 N ATOM 263 CA ILE A 170 5.783 1.611 3.297 1.00 0.00 C ATOM 264 C ILE A 170 4.722 1.169 4.301 1.00 0.00 C ATOM 265 O ILE A 170 4.978 0.322 5.157 1.00 0.00 O ATOM 266 CB ILE A 170 6.576 2.790 3.898 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.362 3.535 2.812 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.515 2.296 4.988 1.00 0.00 C ATOM 269 CD1 ILE A 170 8.223 2.634 1.952 1.00 0.00 C ATOM 0 H ILE A 170 5.228 2.967 1.801 1.00 0.00 H new ATOM 0 HA ILE A 170 6.463 0.781 3.102 1.00 0.00 H new ATOM 0 HB ILE A 170 5.864 3.488 4.339 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.661 4.070 2.172 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.997 4.284 3.286 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.067 3.139 5.402 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.936 1.818 5.778 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.216 1.576 4.566 1.00 0.00 H new ATOM 0 HD11 ILE A 170 8.747 3.234 1.208 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.950 2.118 2.580 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.593 1.901 1.449 1.00 0.00 H new ATOM 281 N LEU A 171 3.528 1.741 4.183 1.00 0.00 N ATOM 282 CA LEU A 171 2.420 1.402 5.075 1.00 0.00 C ATOM 283 C LEU A 171 1.891 -0.001 4.800 1.00 0.00 C ATOM 284 O LEU A 171 1.004 -0.493 5.499 1.00 0.00 O ATOM 285 CB LEU A 171 1.294 2.412 4.907 1.00 0.00 C ATOM 286 CG LEU A 171 1.578 3.805 5.471 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.065 4.738 4.373 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.334 4.373 6.140 1.00 0.00 C ATOM 0 H LEU A 171 3.301 2.442 3.478 1.00 0.00 H new ATOM 0 HA LEU A 171 2.794 1.430 6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.068 2.507 3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.399 2.018 5.389 1.00 0.00 H new ATOM 0 HG LEU A 171 2.364 3.718 6.221 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.262 5.724 4.794 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.982 4.340 3.937 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.301 4.819 3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.554 5.365 6.536 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.472 4.445 5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.027 3.717 6.955 1.00 0.00 H new ATOM 300 N ASP A 172 2.440 -0.633 3.781 1.00 0.00 N ATOM 301 CA ASP A 172 2.041 -1.977 3.396 1.00 0.00 C ATOM 302 C ASP A 172 3.201 -2.697 2.714 1.00 0.00 C ATOM 303 O ASP A 172 3.023 -3.758 2.116 1.00 0.00 O ATOM 304 CB ASP A 172 0.831 -1.926 2.462 1.00 0.00 C ATOM 305 CG ASP A 172 -0.281 -1.050 3.004 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.028 -1.517 3.890 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.406 0.105 2.543 1.00 0.00 O ATOM 0 H ASP A 172 3.174 -0.232 3.196 1.00 0.00 H new ATOM 0 HA ASP A 172 1.765 -2.528 4.295 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.143 -1.551 1.488 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.452 -2.936 2.308 1.00 0.00 H new ATOM 312 N ALA A 173 4.402 -2.128 2.843 1.00 0.00 N ATOM 313 CA ALA A 173 5.596 -2.730 2.278 1.00 0.00 C ATOM 314 C ALA A 173 6.094 -3.804 3.227 1.00 0.00 C ATOM 315 O ALA A 173 6.550 -4.869 2.811 1.00 0.00 O ATOM 316 CB ALA A 173 6.681 -1.688 2.053 1.00 0.00 C ATOM 0 H ALA A 173 4.566 -1.250 3.336 1.00 0.00 H new ATOM 0 HA ALA A 173 5.351 -3.168 1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.563 -2.167 1.629 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.316 -0.926 1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.942 -1.223 3.004 1.00 0.00 H new ATOM 322 N GLY A 174 5.987 -3.500 4.518 1.00 0.00 N ATOM 323 CA GLY A 174 6.414 -4.431 5.543 1.00 0.00 C ATOM 324 C GLY A 174 5.358 -4.632 6.617 1.00 0.00 C ATOM 325 O GLY A 174 5.440 -5.573 7.405 1.00 0.00 O ATOM 0 H GLY A 174 5.610 -2.621 4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.649 -5.391 5.083 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.332 -4.065 6.003 1.00 0.00 H new ATOM 329 N TYR A 175 4.362 -3.744 6.651 1.00 0.00 N ATOM 330 CA TYR A 175 3.282 -3.821 7.632 1.00 0.00 C ATOM 331 C TYR A 175 3.765 -3.399 9.024 1.00 0.00 C ATOM 332 O TYR A 175 3.095 -2.626 9.710 1.00 0.00 O ATOM 333 CB TYR A 175 2.680 -5.238 7.658 1.00 0.00 C ATOM 334 CG TYR A 175 2.844 -5.977 8.972 1.00 0.00 C ATOM 335 CD1 TYR A 175 2.092 -5.627 10.087 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.748 -7.026 9.095 1.00 0.00 C ATOM 337 CE1 TYR A 175 2.237 -6.300 11.286 1.00 0.00 C ATOM 338 CE2 TYR A 175 3.898 -7.703 10.289 1.00 0.00 C ATOM 339 CZ TYR A 175 3.140 -7.337 11.382 1.00 0.00 C ATOM 340 OH TYR A 175 3.287 -8.010 12.573 1.00 0.00 O ATOM 0 H TYR A 175 4.283 -2.959 6.005 1.00 0.00 H new ATOM 0 HA TYR A 175 2.500 -3.123 7.333 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.617 -5.170 7.426 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.142 -5.828 6.866 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.383 -4.816 10.016 1.00 0.00 H new ATOM 0 HD2 TYR A 175 4.343 -7.316 8.242 1.00 0.00 H new ATOM 0 HE1 TYR A 175 1.646 -6.015 12.143 1.00 0.00 H new ATOM 0 HE2 TYR A 175 4.605 -8.515 10.367 1.00 0.00 H new ATOM 0 HH TYR A 175 3.962 -8.713 12.471 1.00 0.00 H new ATOM 350 N PHE A 176 4.924 -3.907 9.435 1.00 0.00 N ATOM 351 CA PHE A 176 5.484 -3.576 10.740 1.00 0.00 C ATOM 352 C PHE A 176 6.451 -2.393 10.642 1.00 0.00 C ATOM 353 O PHE A 176 6.972 -1.925 11.654 1.00 0.00 O ATOM 354 CB PHE A 176 6.202 -4.798 11.324 1.00 0.00 C ATOM 355 CG PHE A 176 6.991 -4.504 12.569 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.392 -4.573 13.817 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.332 -4.161 12.491 1.00 0.00 C ATOM 358 CE1 PHE A 176 7.117 -4.303 14.964 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.060 -3.892 13.633 1.00 0.00 C ATOM 360 CZ PHE A 176 8.451 -3.963 14.872 1.00 0.00 C ATOM 0 H PHE A 176 5.493 -4.549 8.883 1.00 0.00 H new ATOM 0 HA PHE A 176 4.666 -3.289 11.400 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.464 -5.568 11.547 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.873 -5.208 10.569 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.349 -4.840 13.895 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.813 -4.104 11.526 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.639 -4.358 15.931 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.104 -3.626 13.558 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.019 -3.753 15.766 1.00 0.00 H new