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 2.902 2.508 0.373 1.00 0.00 N ATOM 244 CA ILE A 169 4.317 2.166 0.409 1.00 0.00 C ATOM 245 C ILE A 169 4.767 1.878 1.840 1.00 0.00 C ATOM 246 O ILE A 169 5.637 1.046 2.072 1.00 0.00 O ATOM 247 CB ILE A 169 5.178 3.297 -0.205 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.336 2.710 -1.016 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.702 4.246 0.867 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.188 1.729 -0.240 1.00 0.00 C ATOM 0 HA ILE A 169 4.457 1.265 -0.189 1.00 0.00 H new ATOM 0 HB ILE A 169 4.539 3.874 -0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.934 2.210 -1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.968 3.524 -1.372 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.302 5.027 0.400 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.862 4.700 1.393 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.317 3.691 1.575 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.987 1.356 -0.880 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.620 2.229 0.627 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.570 0.895 0.093 1.00 0.00 H new ATOM 262 N ILE A 170 4.156 2.578 2.786 1.00 0.00 N ATOM 263 CA ILE A 170 4.464 2.418 4.203 1.00 0.00 C ATOM 264 C ILE A 170 3.755 1.200 4.789 1.00 0.00 C ATOM 265 O ILE A 170 4.377 0.357 5.432 1.00 0.00 O ATOM 266 CB ILE A 170 4.064 3.669 5.011 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.653 4.928 4.369 1.00 0.00 C ATOM 268 CG2 ILE A 170 4.521 3.540 6.459 1.00 0.00 C ATOM 269 CD1 ILE A 170 3.660 5.698 3.526 1.00 0.00 C ATOM 0 H ILE A 170 3.434 3.272 2.595 1.00 0.00 H new ATOM 0 HA ILE A 170 5.542 2.276 4.276 1.00 0.00 H new ATOM 0 HB ILE A 170 2.977 3.754 5.003 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.035 5.581 5.153 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.503 4.646 3.748 1.00 0.00 H new ATOM 0 HG21 ILE A 170 4.230 4.432 7.013 1.00 0.00 H new ATOM 0 HG22 ILE A 170 4.055 2.664 6.911 1.00 0.00 H new ATOM 0 HG23 ILE A 170 5.605 3.431 6.490 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.146 6.577 3.103 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.296 5.061 2.720 1.00 0.00 H new ATOM 0 HD13 ILE A 170 2.821 6.011 4.147 1.00 0.00 H new ATOM 281 N LEU A 171 2.449 1.111 4.562 1.00 0.00 N ATOM 282 CA LEU A 171 1.665 -0.010 5.069 1.00 0.00 C ATOM 283 C LEU A 171 2.114 -1.301 4.402 1.00 0.00 C ATOM 284 O LEU A 171 2.416 -2.293 5.067 1.00 0.00 O ATOM 285 CB LEU A 171 0.174 0.217 4.804 1.00 0.00 C ATOM 286 CG LEU A 171 -0.480 1.309 5.649 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.060 2.679 5.267 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.992 1.268 5.489 1.00 0.00 C ATOM 0 H LEU A 171 1.913 1.798 4.033 1.00 0.00 H new ATOM 0 HA LEU A 171 1.823 -0.086 6.145 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.043 0.468 3.751 1.00 0.00 H new ATOM 0 HB3 LEU A 171 -0.356 -0.720 4.977 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.237 1.126 6.696 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.418 3.443 5.880 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.137 2.704 5.431 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.151 2.873 4.215 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.444 2.052 6.097 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -2.252 1.426 4.442 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -2.366 0.297 5.813 1.00 0.00 H new ATOM 300 N ASP A 172 2.169 -1.267 3.078 1.00 0.00 N ATOM 301 CA ASP A 172 2.594 -2.414 2.290 1.00 0.00 C ATOM 302 C ASP A 172 4.105 -2.617 2.388 1.00 0.00 C ATOM 303 O ASP A 172 4.639 -3.595 1.865 1.00 0.00 O ATOM 304 CB ASP A 172 2.184 -2.241 0.828 1.00 0.00 C ATOM 305 CG ASP A 172 1.867 -3.563 0.156 1.00 0.00 C ATOM 306 OD1 ASP A 172 2.800 -4.370 -0.038 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.684 -3.791 -0.177 1.00 0.00 O ATOM 0 H ASP A 172 1.922 -0.448 2.523 1.00 0.00 H new ATOM 0 HA ASP A 172 2.101 -3.298 2.694 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.311 -1.590 0.773 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.987 -1.744 0.285 1.00 0.00 H new ATOM 312 N ALA A 173 4.795 -1.701 3.072 1.00 0.00 N ATOM 313 CA ALA A 173 6.236 -1.818 3.234 1.00 0.00 C ATOM 314 C ALA A 173 6.529 -2.958 4.197 1.00 0.00 C ATOM 315 O ALA A 173 6.996 -4.028 3.804 1.00 0.00 O ATOM 316 CB ALA A 173 6.828 -0.519 3.761 1.00 0.00 C ATOM 0 H ALA A 173 4.380 -0.881 3.516 1.00 0.00 H new ATOM 0 HA ALA A 173 6.692 -2.024 2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.906 -0.630 3.874 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.618 0.288 3.059 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.384 -0.283 4.728 1.00 0.00 H new ATOM 322 N GLY A 174 6.201 -2.719 5.457 1.00 0.00 N ATOM 323 CA GLY A 174 6.371 -3.720 6.492 1.00 0.00 C ATOM 324 C GLY A 174 5.051 -3.991 7.192 1.00 0.00 C ATOM 325 O GLY A 174 4.812 -5.087 7.698 1.00 0.00 O ATOM 0 H GLY A 174 5.814 -1.835 5.786 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.754 -4.642 6.055 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.111 -3.380 7.217 1.00 0.00 H new ATOM 329 N TYR A 175 4.189 -2.972 7.197 1.00 0.00 N ATOM 330 CA TYR A 175 2.867 -3.042 7.804 1.00 0.00 C ATOM 331 C TYR A 175 2.921 -2.879 9.325 1.00 0.00 C ATOM 332 O TYR A 175 1.918 -2.530 9.948 1.00 0.00 O ATOM 333 CB TYR A 175 2.166 -4.353 7.441 1.00 0.00 C ATOM 334 CG TYR A 175 0.675 -4.326 7.692 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.167 -4.458 8.978 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.223 -4.161 6.645 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.195 -4.429 9.213 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.586 -4.132 6.872 1.00 0.00 C ATOM 339 CZ TYR A 175 -2.066 -4.266 8.158 1.00 0.00 C ATOM 340 OH TYR A 175 -3.423 -4.235 8.388 1.00 0.00 O ATOM 0 H TYR A 175 4.396 -2.067 6.774 1.00 0.00 H new ATOM 0 HA TYR A 175 2.291 -2.209 7.401 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.346 -4.573 6.389 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.609 -5.165 8.017 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.847 -4.585 9.807 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.150 -4.054 5.637 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.574 -4.534 10.219 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.271 -4.005 6.047 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.896 -4.112 7.539 1.00 0.00 H new ATOM 350 N PHE A 176 4.089 -3.112 9.920 1.00 0.00 N ATOM 351 CA PHE A 176 4.249 -2.964 11.362 1.00 0.00 C ATOM 352 C PHE A 176 4.787 -1.573 11.673 1.00 0.00 C ATOM 353 O PHE A 176 5.730 -1.409 12.447 1.00 0.00 O ATOM 354 CB PHE A 176 5.195 -4.033 11.913 1.00 0.00 C ATOM 355 CG PHE A 176 4.826 -4.506 13.291 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.511 -4.806 13.607 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.797 -4.653 14.270 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.170 -5.243 14.873 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.462 -5.088 15.538 1.00 0.00 C ATOM 360 CZ PHE A 176 4.146 -5.384 15.840 1.00 0.00 C ATOM 0 H PHE A 176 4.934 -3.403 9.428 1.00 0.00 H new ATOM 0 HA PHE A 176 3.278 -3.091 11.840 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.202 -4.886 11.234 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.209 -3.634 11.934 1.00 0.00 H new ATOM 0 HD1 PHE A 176 2.743 -4.697 12.855 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.827 -4.425 14.039 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.141 -5.474 15.106 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.227 -5.197 16.292 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.882 -5.725 16.830 1.00 0.00 H new