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 22:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.199 2.398 0.438 1.00 0.00 N ATOM 244 CA ILE A 169 3.389 1.619 0.117 1.00 0.00 C ATOM 245 C ILE A 169 4.235 1.384 1.364 1.00 0.00 C ATOM 246 O ILE A 169 4.756 0.292 1.583 1.00 0.00 O ATOM 247 CB ILE A 169 4.243 2.328 -0.959 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.127 1.316 -1.690 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.089 3.439 -0.349 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.968 1.931 -2.788 1.00 0.00 C ATOM 0 HA ILE A 169 3.056 0.658 -0.275 1.00 0.00 H new ATOM 0 HB ILE A 169 3.565 2.784 -1.681 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.784 0.831 -0.968 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.496 0.538 -2.119 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.678 3.919 -1.131 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.438 4.177 0.119 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.757 3.017 0.402 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.569 1.156 -3.263 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.316 2.391 -3.531 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.625 2.689 -2.362 1.00 0.00 H new ATOM 262 N ILE A 170 4.361 2.429 2.168 1.00 0.00 N ATOM 263 CA ILE A 170 5.138 2.374 3.400 1.00 0.00 C ATOM 264 C ILE A 170 4.434 1.525 4.450 1.00 0.00 C ATOM 265 O ILE A 170 5.073 0.782 5.191 1.00 0.00 O ATOM 266 CB ILE A 170 5.385 3.782 3.977 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.743 4.765 2.858 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.489 3.738 5.025 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.592 5.657 2.449 1.00 0.00 C ATOM 0 H ILE A 170 3.930 3.336 1.987 1.00 0.00 H new ATOM 0 HA ILE A 170 6.097 1.922 3.149 1.00 0.00 H new ATOM 0 HB ILE A 170 4.468 4.127 4.455 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.576 5.387 3.184 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.085 4.204 1.988 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.652 4.739 5.424 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.196 3.069 5.834 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.410 3.374 4.569 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.916 6.327 1.653 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.765 5.043 2.092 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.264 6.244 3.307 1.00 0.00 H new ATOM 281 N LEU A 171 3.110 1.617 4.496 1.00 0.00 N ATOM 282 CA LEU A 171 2.336 0.829 5.444 1.00 0.00 C ATOM 283 C LEU A 171 2.483 -0.645 5.094 1.00 0.00 C ATOM 284 O LEU A 171 2.908 -1.457 5.916 1.00 0.00 O ATOM 285 CB LEU A 171 0.862 1.239 5.409 1.00 0.00 C ATOM 286 CG LEU A 171 0.159 1.246 6.768 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.062 2.152 6.733 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.233 -0.168 7.170 1.00 0.00 C ATOM 0 H LEU A 171 2.555 2.224 3.893 1.00 0.00 H new ATOM 0 HA LEU A 171 2.710 1.007 6.453 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.788 2.236 4.974 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.328 0.560 4.744 1.00 0.00 H new ATOM 0 HG LEU A 171 0.852 1.636 7.514 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.549 2.144 7.708 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.754 3.169 6.489 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.760 1.793 5.976 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.732 -0.146 8.139 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.909 -0.584 6.423 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.661 -0.788 7.236 1.00 0.00 H new ATOM 300 N ASP A 172 2.154 -0.967 3.848 1.00 0.00 N ATOM 301 CA ASP A 172 2.270 -2.328 3.345 1.00 0.00 C ATOM 302 C ASP A 172 3.728 -2.677 3.035 1.00 0.00 C ATOM 303 O ASP A 172 4.021 -3.781 2.574 1.00 0.00 O ATOM 304 CB ASP A 172 1.411 -2.502 2.090 1.00 0.00 C ATOM 305 CG ASP A 172 0.132 -3.267 2.367 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.397 -3.151 3.492 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.340 -3.983 1.460 1.00 0.00 O ATOM 0 H ASP A 172 1.802 -0.297 3.164 1.00 0.00 H new ATOM 0 HA ASP A 172 1.913 -3.007 4.120 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.164 -1.521 1.683 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.987 -3.027 1.328 1.00 0.00 H new ATOM 312 N ALA A 173 4.645 -1.737 3.285 1.00 0.00 N ATOM 313 CA ALA A 173 6.059 -1.972 3.021 1.00 0.00 C ATOM 314 C ALA A 173 6.637 -2.923 4.063 1.00 0.00 C ATOM 315 O ALA A 173 7.338 -3.878 3.731 1.00 0.00 O ATOM 316 CB ALA A 173 6.833 -0.662 3.017 1.00 0.00 C ATOM 0 H ALA A 173 4.431 -0.815 3.667 1.00 0.00 H new ATOM 0 HA ALA A 173 6.153 -2.428 2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.886 -0.862 2.818 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.435 -0.007 2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.733 -0.177 3.988 1.00 0.00 H new ATOM 322 N GLY A 174 6.310 -2.661 5.323 1.00 0.00 N ATOM 323 CA GLY A 174 6.770 -3.505 6.411 1.00 0.00 C ATOM 324 C GLY A 174 5.601 -4.143 7.136 1.00 0.00 C ATOM 325 O GLY A 174 5.752 -5.164 7.806 1.00 0.00 O ATOM 0 H GLY A 174 5.730 -1.873 5.612 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.428 -4.281 6.020 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.358 -2.912 7.112 1.00 0.00 H new ATOM 329 N TYR A 175 4.429 -3.530 6.975 1.00 0.00 N ATOM 330 CA TYR A 175 3.188 -4.001 7.572 1.00 0.00 C ATOM 331 C TYR A 175 3.157 -3.840 9.094 1.00 0.00 C ATOM 332 O TYR A 175 2.096 -3.950 9.707 1.00 0.00 O ATOM 333 CB TYR A 175 2.943 -5.454 7.189 1.00 0.00 C ATOM 334 CG TYR A 175 2.449 -5.633 5.770 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.108 -5.464 5.452 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.328 -5.971 4.749 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.657 -5.627 4.157 1.00 0.00 C ATOM 338 CE2 TYR A 175 2.885 -6.134 3.451 1.00 0.00 C ATOM 339 CZ TYR A 175 1.549 -5.962 3.160 1.00 0.00 C ATOM 340 OH TYR A 175 1.103 -6.125 1.868 1.00 0.00 O ATOM 0 H TYR A 175 4.317 -2.682 6.419 1.00 0.00 H new ATOM 0 HA TYR A 175 2.388 -3.375 7.176 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.869 -6.015 7.316 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.213 -5.884 7.875 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.406 -5.201 6.230 1.00 0.00 H new ATOM 0 HD2 TYR A 175 4.375 -6.109 4.974 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.389 -5.493 3.926 1.00 0.00 H new ATOM 0 HE2 TYR A 175 3.582 -6.395 2.668 1.00 0.00 H new ATOM 0 HH TYR A 175 0.255 -5.647 1.752 1.00 0.00 H new ATOM 350 N PHE A 176 4.303 -3.555 9.703 1.00 0.00 N ATOM 351 CA PHE A 176 4.363 -3.355 11.146 1.00 0.00 C ATOM 352 C PHE A 176 4.250 -1.868 11.452 1.00 0.00 C ATOM 353 O PHE A 176 4.914 -1.344 12.346 1.00 0.00 O ATOM 354 CB PHE A 176 5.669 -3.916 11.716 1.00 0.00 C ATOM 355 CG PHE A 176 5.501 -4.602 13.043 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.528 -5.573 13.217 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.317 -4.276 14.114 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.371 -6.207 14.435 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.166 -4.906 15.335 1.00 0.00 C ATOM 360 CZ PHE A 176 5.191 -5.873 15.495 1.00 0.00 C ATOM 0 H PHE A 176 5.198 -3.458 9.223 1.00 0.00 H new ATOM 0 HA PHE A 176 3.535 -3.887 11.614 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.093 -4.622 11.002 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.387 -3.103 11.825 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.885 -5.838 12.391 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.080 -3.521 13.994 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.609 -6.962 14.558 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.808 -4.643 16.162 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.071 -6.367 16.448 1.00 0.00 H new