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 3.471 3.212 0.487 1.00 0.00 N ATOM 244 CA ILE A 169 4.174 1.953 0.661 1.00 0.00 C ATOM 245 C ILE A 169 4.251 1.612 2.151 1.00 0.00 C ATOM 246 O ILE A 169 3.224 1.311 2.749 1.00 0.00 O ATOM 247 CB ILE A 169 5.580 1.986 0.027 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.257 3.323 0.334 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.490 1.736 -1.474 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.253 4.313 -0.815 1.00 0.00 C ATOM 0 HA ILE A 169 3.615 1.174 0.143 1.00 0.00 H new ATOM 0 HB ILE A 169 6.189 1.191 0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.760 3.779 1.190 1.00 0.00 H new ATOM 0 HG13 ILE A 169 7.289 3.133 0.629 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.490 1.762 -1.908 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.042 0.759 -1.654 1.00 0.00 H new ATOM 0 HG23 ILE A 169 4.874 2.508 -1.935 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.754 5.231 -0.506 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.778 3.883 -1.668 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.225 4.538 -1.098 1.00 0.00 H new ATOM 262 N ILE A 170 5.452 1.689 2.744 1.00 0.00 N ATOM 263 CA ILE A 170 5.672 1.419 4.171 1.00 0.00 C ATOM 264 C ILE A 170 4.639 0.461 4.750 1.00 0.00 C ATOM 265 O ILE A 170 4.966 -0.637 5.200 1.00 0.00 O ATOM 266 CB ILE A 170 5.657 2.726 4.991 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.608 3.752 4.373 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.036 2.455 6.440 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.055 5.160 4.368 1.00 0.00 C ATOM 0 H ILE A 170 6.303 1.942 2.242 1.00 0.00 H new ATOM 0 HA ILE A 170 6.653 0.948 4.241 1.00 0.00 H new ATOM 0 HB ILE A 170 4.646 3.133 4.972 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.549 3.741 4.923 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.834 3.455 3.349 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.020 3.389 7.001 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.323 1.756 6.878 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.037 2.025 6.480 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.782 5.835 3.916 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.129 5.185 3.793 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.855 5.476 5.392 1.00 0.00 H new ATOM 281 N LEU A 171 3.392 0.899 4.727 1.00 0.00 N ATOM 282 CA LEU A 171 2.285 0.103 5.241 1.00 0.00 C ATOM 283 C LEU A 171 2.068 -1.137 4.381 1.00 0.00 C ATOM 284 O LEU A 171 2.028 -2.258 4.888 1.00 0.00 O ATOM 285 CB LEU A 171 1.004 0.939 5.280 1.00 0.00 C ATOM 286 CG LEU A 171 0.947 1.989 6.390 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.857 1.320 7.753 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.162 2.902 6.322 1.00 0.00 C ATOM 0 H LEU A 171 3.117 1.808 4.355 1.00 0.00 H new ATOM 0 HA LEU A 171 2.535 -0.214 6.253 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.887 1.442 4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.153 0.267 5.393 1.00 0.00 H new ATOM 0 HG LEU A 171 0.053 2.595 6.246 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.817 2.083 8.531 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.044 0.708 7.799 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.733 0.690 7.907 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.105 3.643 7.119 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.069 2.310 6.441 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.183 3.408 5.357 1.00 0.00 H new ATOM 300 N ASP A 172 1.936 -0.926 3.075 1.00 0.00 N ATOM 301 CA ASP A 172 1.732 -2.023 2.137 1.00 0.00 C ATOM 302 C ASP A 172 3.024 -2.804 1.930 1.00 0.00 C ATOM 303 O ASP A 172 3.003 -3.945 1.467 1.00 0.00 O ATOM 304 CB ASP A 172 1.223 -1.487 0.798 1.00 0.00 C ATOM 305 CG ASP A 172 -0.290 -1.513 0.705 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.944 -0.751 1.448 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.821 -2.294 -0.113 1.00 0.00 O ATOM 0 H ASP A 172 1.967 -0.003 2.642 1.00 0.00 H new ATOM 0 HA ASP A 172 0.985 -2.697 2.557 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.576 -0.465 0.661 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.645 -2.081 -0.013 1.00 0.00 H new ATOM 312 N ALA A 173 4.150 -2.181 2.267 1.00 0.00 N ATOM 313 CA ALA A 173 5.447 -2.819 2.109 1.00 0.00 C ATOM 314 C ALA A 173 5.710 -3.816 3.234 1.00 0.00 C ATOM 315 O ALA A 173 5.666 -5.027 3.022 1.00 0.00 O ATOM 316 CB ALA A 173 6.549 -1.771 2.056 1.00 0.00 C ATOM 0 H ALA A 173 4.187 -1.237 2.650 1.00 0.00 H new ATOM 0 HA ALA A 173 5.442 -3.369 1.168 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.514 -2.264 1.938 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.376 -1.104 1.212 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.547 -1.194 2.981 1.00 0.00 H new ATOM 322 N GLY A 174 5.985 -3.300 4.428 1.00 0.00 N ATOM 323 CA GLY A 174 6.250 -4.165 5.562 1.00 0.00 C ATOM 324 C GLY A 174 5.128 -4.148 6.583 1.00 0.00 C ATOM 325 O GLY A 174 4.948 -5.112 7.326 1.00 0.00 O ATOM 0 H GLY A 174 6.029 -2.301 4.630 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.400 -5.185 5.209 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.178 -3.855 6.042 1.00 0.00 H new ATOM 329 N TYR A 175 4.378 -3.047 6.624 1.00 0.00 N ATOM 330 CA TYR A 175 3.265 -2.893 7.567 1.00 0.00 C ATOM 331 C TYR A 175 3.763 -2.632 8.989 1.00 0.00 C ATOM 332 O TYR A 175 3.183 -1.824 9.714 1.00 0.00 O ATOM 333 CB TYR A 175 2.358 -4.128 7.549 1.00 0.00 C ATOM 334 CG TYR A 175 1.109 -3.970 8.388 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.273 -2.872 8.225 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.767 -4.919 9.343 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.867 -2.725 8.991 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.372 -4.779 10.113 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.185 -3.680 9.933 1.00 0.00 C ATOM 340 OH TYR A 175 -2.320 -3.537 10.699 1.00 0.00 O ATOM 0 H TYR A 175 4.520 -2.243 6.012 1.00 0.00 H new ATOM 0 HA TYR A 175 2.688 -2.026 7.245 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.070 -4.343 6.520 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.922 -4.989 7.909 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.518 -2.122 7.488 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.402 -5.781 9.486 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.506 -1.866 8.853 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.624 -5.526 10.851 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.398 -4.297 11.313 1.00 0.00 H new ATOM 350 N PHE A 176 4.835 -3.311 9.385 1.00 0.00 N ATOM 351 CA PHE A 176 5.395 -3.135 10.719 1.00 0.00 C ATOM 352 C PHE A 176 6.510 -2.089 10.708 1.00 0.00 C ATOM 353 O PHE A 176 6.975 -1.658 11.763 1.00 0.00 O ATOM 354 CB PHE A 176 5.929 -4.467 11.253 1.00 0.00 C ATOM 355 CG PHE A 176 5.272 -4.904 12.531 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.950 -5.320 12.538 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.975 -4.898 13.725 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.342 -5.723 13.712 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.373 -5.299 14.902 1.00 0.00 C ATOM 360 CZ PHE A 176 4.054 -5.712 14.896 1.00 0.00 C ATOM 0 H PHE A 176 5.331 -3.986 8.803 1.00 0.00 H new ATOM 0 HA PHE A 176 4.600 -2.784 11.377 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.783 -5.238 10.496 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.003 -4.380 11.417 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.388 -5.329 11.616 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.006 -4.576 13.736 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.312 -6.046 13.704 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.932 -5.290 15.826 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.581 -6.025 15.815 1.00 0.00 H new