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 2.717 2.552 0.346 1.00 0.00 N ATOM 244 CA ILE A 169 4.004 1.882 0.189 1.00 0.00 C ATOM 245 C ILE A 169 4.626 1.549 1.534 1.00 0.00 C ATOM 246 O ILE A 169 5.183 0.472 1.732 1.00 0.00 O ATOM 247 CB ILE A 169 4.994 2.768 -0.600 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.153 1.925 -1.136 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.520 3.911 0.270 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.940 2.609 -2.233 1.00 0.00 C ATOM 0 HA ILE A 169 3.813 0.959 -0.359 1.00 0.00 H new ATOM 0 HB ILE A 169 4.461 3.205 -1.444 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.826 1.683 -0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.761 0.982 -1.515 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.215 4.519 -0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.686 4.529 0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.035 3.500 1.138 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.746 1.954 -2.565 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.280 2.827 -3.073 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.362 3.539 -1.852 1.00 0.00 H new ATOM 262 N ILE A 170 4.554 2.515 2.431 1.00 0.00 N ATOM 263 CA ILE A 170 5.132 2.402 3.757 1.00 0.00 C ATOM 264 C ILE A 170 4.359 1.437 4.650 1.00 0.00 C ATOM 265 O ILE A 170 4.955 0.601 5.328 1.00 0.00 O ATOM 266 CB ILE A 170 5.201 3.781 4.420 1.00 0.00 C ATOM 267 CG1 ILE A 170 3.790 4.342 4.579 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.081 4.714 3.596 1.00 0.00 C ATOM 269 CD1 ILE A 170 3.712 5.856 4.602 1.00 0.00 C ATOM 0 H ILE A 170 4.089 3.406 2.258 1.00 0.00 H new ATOM 0 HA ILE A 170 6.137 1.998 3.635 1.00 0.00 H new ATOM 0 HB ILE A 170 5.648 3.691 5.410 1.00 0.00 H new ATOM 0 HG12 ILE A 170 3.172 3.972 3.761 1.00 0.00 H new ATOM 0 HG13 ILE A 170 3.361 3.955 5.503 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.124 5.692 4.076 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.087 4.299 3.527 1.00 0.00 H new ATOM 0 HG23 ILE A 170 5.663 4.819 2.595 1.00 0.00 H new ATOM 0 HD11 ILE A 170 2.673 6.165 4.718 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.300 6.238 5.437 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.107 6.255 3.668 1.00 0.00 H new ATOM 281 N LEU A 171 3.037 1.539 4.646 1.00 0.00 N ATOM 282 CA LEU A 171 2.219 0.649 5.462 1.00 0.00 C ATOM 283 C LEU A 171 2.398 -0.787 4.983 1.00 0.00 C ATOM 284 O LEU A 171 2.772 -1.670 5.752 1.00 0.00 O ATOM 285 CB LEU A 171 0.738 1.048 5.409 1.00 0.00 C ATOM 286 CG LEU A 171 0.255 1.623 4.073 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.040 0.954 3.638 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.067 3.131 4.179 1.00 0.00 C ATOM 0 H LEU A 171 2.513 2.219 4.095 1.00 0.00 H new ATOM 0 HA LEU A 171 2.546 0.731 6.499 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.135 0.171 5.646 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.550 1.785 6.190 1.00 0.00 H new ATOM 0 HG LEU A 171 1.015 1.421 3.318 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.366 1.376 2.688 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.875 -0.117 3.522 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.808 1.123 4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.276 3.523 3.222 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.673 3.352 4.948 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.016 3.598 4.443 1.00 0.00 H new ATOM 300 N ASP A 172 2.151 -1.000 3.696 1.00 0.00 N ATOM 301 CA ASP A 172 2.303 -2.313 3.086 1.00 0.00 C ATOM 302 C ASP A 172 3.779 -2.653 2.852 1.00 0.00 C ATOM 303 O ASP A 172 4.093 -3.702 2.291 1.00 0.00 O ATOM 304 CB ASP A 172 1.539 -2.375 1.762 1.00 0.00 C ATOM 305 CG ASP A 172 0.036 -2.339 1.962 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.484 -3.191 2.714 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.621 -1.459 1.368 1.00 0.00 O ATOM 0 H ASP A 172 1.842 -0.273 3.051 1.00 0.00 H new ATOM 0 HA ASP A 172 1.890 -3.049 3.775 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.840 -1.538 1.132 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.811 -3.287 1.231 1.00 0.00 H new ATOM 312 N ALA A 173 4.683 -1.769 3.284 1.00 0.00 N ATOM 313 CA ALA A 173 6.112 -2.005 3.109 1.00 0.00 C ATOM 314 C ALA A 173 6.579 -3.088 4.069 1.00 0.00 C ATOM 315 O ALA A 173 7.184 -4.081 3.666 1.00 0.00 O ATOM 316 CB ALA A 173 6.900 -0.722 3.339 1.00 0.00 C ATOM 0 H ALA A 173 4.451 -0.893 3.752 1.00 0.00 H new ATOM 0 HA ALA A 173 6.288 -2.336 2.086 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.963 -0.919 3.204 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.578 0.036 2.625 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.723 -0.363 4.353 1.00 0.00 H new ATOM 322 N GLY A 174 6.268 -2.892 5.343 1.00 0.00 N ATOM 323 CA GLY A 174 6.626 -3.856 6.364 1.00 0.00 C ATOM 324 C GLY A 174 5.399 -4.357 7.100 1.00 0.00 C ATOM 325 O GLY A 174 5.427 -5.415 7.727 1.00 0.00 O ATOM 0 H GLY A 174 5.769 -2.073 5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.148 -4.697 5.907 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.317 -3.399 7.073 1.00 0.00 H new ATOM 329 N TYR A 175 4.316 -3.582 7.008 1.00 0.00 N ATOM 330 CA TYR A 175 3.046 -3.910 7.644 1.00 0.00 C ATOM 331 C TYR A 175 3.085 -3.688 9.157 1.00 0.00 C ATOM 332 O TYR A 175 2.042 -3.662 9.810 1.00 0.00 O ATOM 333 CB TYR A 175 2.638 -5.351 7.334 1.00 0.00 C ATOM 334 CG TYR A 175 1.299 -5.742 7.920 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.127 -5.127 7.500 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.211 -6.730 8.894 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.097 -5.484 8.035 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.009 -7.091 9.432 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.160 -6.466 9.000 1.00 0.00 C ATOM 340 OH TYR A 175 -2.375 -6.825 9.535 1.00 0.00 O ATOM 0 H TYR A 175 4.299 -2.705 6.487 1.00 0.00 H new ATOM 0 HA TYR A 175 2.300 -3.232 7.229 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.605 -5.486 6.253 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.403 -6.026 7.716 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.172 -4.358 6.743 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.110 -7.223 9.235 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.999 -4.996 7.698 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.061 -7.860 10.188 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.243 -7.532 10.201 1.00 0.00 H new ATOM 350 N PHE A 176 4.280 -3.502 9.711 1.00 0.00 N ATOM 351 CA PHE A 176 4.424 -3.255 11.139 1.00 0.00 C ATOM 352 C PHE A 176 4.460 -1.754 11.383 1.00 0.00 C ATOM 353 O PHE A 176 5.310 -1.243 12.113 1.00 0.00 O ATOM 354 CB PHE A 176 5.702 -3.910 11.672 1.00 0.00 C ATOM 355 CG PHE A 176 5.532 -5.362 12.016 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.689 -6.339 11.047 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.214 -5.749 13.308 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.534 -7.676 11.361 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.058 -7.084 13.627 1.00 0.00 C ATOM 360 CZ PHE A 176 5.217 -8.050 12.652 1.00 0.00 C ATOM 0 H PHE A 176 5.159 -3.518 9.193 1.00 0.00 H new ATOM 0 HA PHE A 176 3.576 -3.690 11.667 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.490 -3.811 10.925 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.034 -3.371 12.559 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.935 -6.053 10.035 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.087 -4.999 14.074 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.661 -8.428 10.597 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.812 -7.373 14.638 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.094 -9.094 12.899 1.00 0.00 H new