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 2.279 2.229 -0.157 1.00 0.00 N ATOM 244 CA ILE A 169 3.312 1.270 -0.523 1.00 0.00 C ATOM 245 C ILE A 169 4.258 1.013 0.643 1.00 0.00 C ATOM 246 O ILE A 169 4.724 -0.105 0.846 1.00 0.00 O ATOM 247 CB ILE A 169 4.120 1.767 -1.744 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.636 0.578 -2.555 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.274 2.666 -1.314 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.553 -0.335 -1.771 1.00 0.00 C ATOM 0 HA ILE A 169 2.813 0.337 -0.784 1.00 0.00 H new ATOM 0 HB ILE A 169 3.455 2.359 -2.373 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.786 0.001 -2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.168 0.949 -3.431 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.823 2.999 -2.195 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.881 3.532 -0.782 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.944 2.110 -0.658 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.881 -1.156 -2.408 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.422 0.228 -1.429 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.018 -0.735 -0.910 1.00 0.00 H new ATOM 262 N ILE A 170 4.535 2.070 1.390 1.00 0.00 N ATOM 263 CA ILE A 170 5.432 2.006 2.540 1.00 0.00 C ATOM 264 C ILE A 170 4.778 1.296 3.721 1.00 0.00 C ATOM 265 O ILE A 170 5.410 0.481 4.393 1.00 0.00 O ATOM 266 CB ILE A 170 5.872 3.414 2.986 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.174 4.303 1.774 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.086 3.324 3.899 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.136 3.683 0.783 1.00 0.00 C ATOM 0 H ILE A 170 4.146 2.997 1.219 1.00 0.00 H new ATOM 0 HA ILE A 170 6.306 1.438 2.222 1.00 0.00 H new ATOM 0 HB ILE A 170 5.051 3.869 3.541 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.239 4.533 1.263 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.587 5.249 2.124 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.385 4.326 4.206 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.835 2.734 4.781 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.908 2.847 3.365 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.299 4.372 -0.046 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.086 3.478 1.277 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.717 2.751 0.403 1.00 0.00 H new ATOM 281 N LEU A 171 3.509 1.600 3.967 1.00 0.00 N ATOM 282 CA LEU A 171 2.783 0.973 5.063 1.00 0.00 C ATOM 283 C LEU A 171 2.628 -0.514 4.783 1.00 0.00 C ATOM 284 O LEU A 171 3.051 -1.359 5.573 1.00 0.00 O ATOM 285 CB LEU A 171 1.408 1.623 5.242 1.00 0.00 C ATOM 286 CG LEU A 171 1.431 3.058 5.772 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.322 3.162 7.002 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.901 4.019 4.689 1.00 0.00 C ATOM 0 H LEU A 171 2.965 2.272 3.426 1.00 0.00 H new ATOM 0 HA LEU A 171 3.347 1.111 5.985 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.892 1.615 4.282 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.820 1.010 5.925 1.00 0.00 H new ATOM 0 HG LEU A 171 0.416 3.333 6.060 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.325 4.190 7.363 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.942 2.504 7.783 1.00 0.00 H new ATOM 0 HD13 LEU A 171 3.338 2.866 6.741 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.911 5.035 5.084 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.906 3.744 4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.223 3.967 3.837 1.00 0.00 H new ATOM 300 N ASP A 172 2.041 -0.820 3.634 1.00 0.00 N ATOM 301 CA ASP A 172 1.844 -2.197 3.208 1.00 0.00 C ATOM 302 C ASP A 172 3.160 -2.819 2.737 1.00 0.00 C ATOM 303 O ASP A 172 3.189 -3.982 2.333 1.00 0.00 O ATOM 304 CB ASP A 172 0.804 -2.267 2.089 1.00 0.00 C ATOM 305 CG ASP A 172 -0.617 -2.246 2.618 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.812 -1.826 3.778 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.534 -2.651 1.873 1.00 0.00 O ATOM 0 H ASP A 172 1.690 -0.125 2.975 1.00 0.00 H new ATOM 0 HA ASP A 172 1.482 -2.764 4.065 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.948 -1.427 1.410 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.959 -3.177 1.509 1.00 0.00 H new ATOM 312 N ALA A 173 4.250 -2.049 2.793 1.00 0.00 N ATOM 313 CA ALA A 173 5.550 -2.550 2.375 1.00 0.00 C ATOM 314 C ALA A 173 6.058 -3.556 3.395 1.00 0.00 C ATOM 315 O ALA A 173 6.319 -4.716 3.074 1.00 0.00 O ATOM 316 CB ALA A 173 6.546 -1.409 2.223 1.00 0.00 C ATOM 0 H ALA A 173 4.253 -1.084 3.122 1.00 0.00 H new ATOM 0 HA ALA A 173 5.443 -3.038 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.511 -1.808 1.910 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.183 -0.707 1.473 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.658 -0.895 3.177 1.00 0.00 H new ATOM 322 N GLY A 174 6.162 -3.101 4.637 1.00 0.00 N ATOM 323 CA GLY A 174 6.603 -3.958 5.717 1.00 0.00 C ATOM 324 C GLY A 174 5.484 -4.216 6.708 1.00 0.00 C ATOM 325 O GLY A 174 5.508 -5.203 7.443 1.00 0.00 O ATOM 0 H GLY A 174 5.946 -2.144 4.916 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.957 -4.905 5.311 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.446 -3.496 6.230 1.00 0.00 H new ATOM 329 N TYR A 175 4.494 -3.320 6.722 1.00 0.00 N ATOM 330 CA TYR A 175 3.345 -3.434 7.618 1.00 0.00 C ATOM 331 C TYR A 175 3.742 -3.180 9.070 1.00 0.00 C ATOM 332 O TYR A 175 3.145 -2.343 9.747 1.00 0.00 O ATOM 333 CB TYR A 175 2.693 -4.814 7.487 1.00 0.00 C ATOM 334 CG TYR A 175 1.254 -4.869 7.962 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.654 -3.777 8.583 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.494 -6.018 7.784 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.657 -3.832 9.014 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.820 -6.080 8.211 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.390 -4.985 8.825 1.00 0.00 C ATOM 340 OH TYR A 175 -2.697 -5.043 9.252 1.00 0.00 O ATOM 0 H TYR A 175 4.468 -2.500 6.116 1.00 0.00 H new ATOM 0 HA TYR A 175 2.624 -2.671 7.325 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.731 -5.124 6.443 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.279 -5.536 8.055 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.224 -2.871 8.730 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.937 -6.878 7.304 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.106 -2.976 9.497 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.397 -6.981 8.064 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.071 -5.924 9.042 1.00 0.00 H new ATOM 350 N PHE A 176 4.754 -3.901 9.547 1.00 0.00 N ATOM 351 CA PHE A 176 5.223 -3.741 10.917 1.00 0.00 C ATOM 352 C PHE A 176 6.343 -2.702 10.988 1.00 0.00 C ATOM 353 O PHE A 176 6.892 -2.439 12.058 1.00 0.00 O ATOM 354 CB PHE A 176 5.715 -5.083 11.467 1.00 0.00 C ATOM 355 CG PHE A 176 4.901 -5.596 12.621 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.527 -5.734 12.511 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.513 -5.943 13.814 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.777 -6.209 13.570 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.768 -6.418 14.878 1.00 0.00 C ATOM 360 CZ PHE A 176 3.399 -6.551 14.756 1.00 0.00 C ATOM 0 H PHE A 176 5.263 -4.600 9.005 1.00 0.00 H new ATOM 0 HA PHE A 176 4.389 -3.392 11.526 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.700 -5.822 10.666 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.753 -4.978 11.784 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.036 -5.467 11.587 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.584 -5.842 13.914 1.00 0.00 H new ATOM 0 HE1 PHE A 176 1.707 -6.313 13.471 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.257 -6.685 15.804 1.00 0.00 H new ATOM 0 HZ PHE A 176 2.815 -6.922 15.586 1.00 0.00 H new