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 2.948 1.704 -0.163 1.00 0.00 N ATOM 244 CA ILE A 169 4.367 1.388 -0.325 1.00 0.00 C ATOM 245 C ILE A 169 5.083 1.263 1.026 1.00 0.00 C ATOM 246 O ILE A 169 5.947 0.408 1.195 1.00 0.00 O ATOM 247 CB ILE A 169 5.085 2.440 -1.214 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.915 1.740 -2.293 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.965 3.373 -0.389 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.092 1.259 -3.470 1.00 0.00 C ATOM 0 HA ILE A 169 4.416 0.420 -0.824 1.00 0.00 H new ATOM 0 HB ILE A 169 4.318 3.050 -1.691 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.682 2.426 -2.652 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.431 0.889 -1.848 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.449 4.094 -1.048 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.351 3.903 0.339 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.725 2.790 0.132 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.744 0.773 -4.196 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.342 0.548 -3.123 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.597 2.109 -3.939 1.00 0.00 H new ATOM 262 N ILE A 170 4.719 2.122 1.974 1.00 0.00 N ATOM 263 CA ILE A 170 5.319 2.114 3.308 1.00 0.00 C ATOM 264 C ILE A 170 4.655 1.076 4.206 1.00 0.00 C ATOM 265 O ILE A 170 5.281 0.100 4.618 1.00 0.00 O ATOM 266 CB ILE A 170 5.214 3.496 3.982 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.543 4.609 2.984 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.140 3.570 5.186 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.322 5.186 2.300 1.00 0.00 C ATOM 0 H ILE A 170 4.005 2.839 1.843 1.00 0.00 H new ATOM 0 HA ILE A 170 6.371 1.859 3.176 1.00 0.00 H new ATOM 0 HB ILE A 170 4.188 3.635 4.324 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.070 5.409 3.504 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.223 4.218 2.227 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.054 4.552 5.651 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.861 2.801 5.907 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.169 3.410 4.864 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.629 5.969 1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.806 4.398 1.752 1.00 0.00 H new ATOM 0 HD13 ILE A 170 3.651 5.607 3.048 1.00 0.00 H new ATOM 281 N LEU A 171 3.380 1.297 4.507 1.00 0.00 N ATOM 282 CA LEU A 171 2.624 0.384 5.354 1.00 0.00 C ATOM 283 C LEU A 171 2.458 -0.961 4.662 1.00 0.00 C ATOM 284 O LEU A 171 2.649 -2.017 5.262 1.00 0.00 O ATOM 285 CB LEU A 171 1.248 0.969 5.672 1.00 0.00 C ATOM 286 CG LEU A 171 0.464 1.482 4.461 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.576 0.461 4.027 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.199 2.815 4.781 1.00 0.00 C ATOM 0 H LEU A 171 2.848 2.102 4.176 1.00 0.00 H new ATOM 0 HA LEU A 171 3.175 0.243 6.284 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.653 0.206 6.173 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.374 1.790 6.378 1.00 0.00 H new ATOM 0 HG LEU A 171 1.162 1.633 3.638 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.123 0.843 3.165 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.080 -0.472 3.758 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.271 0.279 4.847 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.752 3.165 3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.885 2.688 5.619 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.564 3.547 5.044 1.00 0.00 H new ATOM 300 N ASP A 172 2.109 -0.901 3.387 1.00 0.00 N ATOM 301 CA ASP A 172 1.921 -2.099 2.582 1.00 0.00 C ATOM 302 C ASP A 172 3.258 -2.775 2.289 1.00 0.00 C ATOM 303 O ASP A 172 3.296 -3.862 1.712 1.00 0.00 O ATOM 304 CB ASP A 172 1.209 -1.749 1.273 1.00 0.00 C ATOM 305 CG ASP A 172 -0.100 -2.495 1.110 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.069 -3.742 1.035 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.158 -1.834 1.056 1.00 0.00 O ATOM 0 H ASP A 172 1.949 -0.029 2.883 1.00 0.00 H new ATOM 0 HA ASP A 172 1.303 -2.796 3.148 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.019 -0.676 1.242 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.864 -1.982 0.433 1.00 0.00 H new ATOM 312 N ALA A 173 4.358 -2.136 2.692 1.00 0.00 N ATOM 313 CA ALA A 173 5.678 -2.700 2.465 1.00 0.00 C ATOM 314 C ALA A 173 5.942 -3.835 3.446 1.00 0.00 C ATOM 315 O ALA A 173 6.125 -4.986 3.052 1.00 0.00 O ATOM 316 CB ALA A 173 6.755 -1.634 2.599 1.00 0.00 C ATOM 0 H ALA A 173 4.356 -1.236 3.172 1.00 0.00 H new ATOM 0 HA ALA A 173 5.709 -3.093 1.449 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.734 -2.081 2.425 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.580 -0.846 1.866 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.724 -1.209 3.602 1.00 0.00 H new ATOM 322 N GLY A 174 5.950 -3.494 4.730 1.00 0.00 N ATOM 323 CA GLY A 174 6.181 -4.484 5.765 1.00 0.00 C ATOM 324 C GLY A 174 5.145 -4.417 6.875 1.00 0.00 C ATOM 325 O GLY A 174 5.212 -5.189 7.828 1.00 0.00 O ATOM 0 H GLY A 174 5.800 -2.545 5.073 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.169 -5.479 5.321 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.174 -4.336 6.190 1.00 0.00 H new ATOM 329 N TYR A 175 4.175 -3.505 6.735 1.00 0.00 N ATOM 330 CA TYR A 175 3.098 -3.320 7.700 1.00 0.00 C ATOM 331 C TYR A 175 3.606 -3.004 9.110 1.00 0.00 C ATOM 332 O TYR A 175 3.182 -2.020 9.714 1.00 0.00 O ATOM 333 CB TYR A 175 2.167 -4.531 7.714 1.00 0.00 C ATOM 334 CG TYR A 175 2.595 -5.677 6.821 1.00 0.00 C ATOM 335 CD1 TYR A 175 2.488 -5.578 5.439 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.099 -6.855 7.358 1.00 0.00 C ATOM 337 CE1 TYR A 175 2.873 -6.621 4.618 1.00 0.00 C ATOM 338 CE2 TYR A 175 3.486 -7.902 6.542 1.00 0.00 C ATOM 339 CZ TYR A 175 3.370 -7.779 5.174 1.00 0.00 C ATOM 340 OH TYR A 175 3.754 -8.820 4.359 1.00 0.00 O ATOM 0 H TYR A 175 4.120 -2.871 5.938 1.00 0.00 H new ATOM 0 HA TYR A 175 2.534 -2.447 7.372 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.088 -4.898 8.737 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.170 -4.208 7.413 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.098 -4.672 5.000 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.190 -6.955 8.430 1.00 0.00 H new ATOM 0 HE1 TYR A 175 2.785 -6.528 3.546 1.00 0.00 H new ATOM 0 HE2 TYR A 175 3.877 -8.811 6.974 1.00 0.00 H new ATOM 0 HH TYR A 175 4.083 -9.562 4.909 1.00 0.00 H new ATOM 350 N PHE A 176 4.505 -3.828 9.634 1.00 0.00 N ATOM 351 CA PHE A 176 5.048 -3.608 10.970 1.00 0.00 C ATOM 352 C PHE A 176 6.340 -2.793 10.910 1.00 0.00 C ATOM 353 O PHE A 176 7.120 -2.779 11.862 1.00 0.00 O ATOM 354 CB PHE A 176 5.307 -4.945 11.666 1.00 0.00 C ATOM 355 CG PHE A 176 4.154 -5.413 12.510 1.00 0.00 C ATOM 356 CD1 PHE A 176 2.860 -5.382 12.016 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.367 -5.881 13.797 1.00 0.00 C ATOM 358 CE1 PHE A 176 1.798 -5.811 12.791 1.00 0.00 C ATOM 359 CE2 PHE A 176 3.310 -6.311 14.576 1.00 0.00 C ATOM 360 CZ PHE A 176 2.024 -6.276 14.073 1.00 0.00 C ATOM 0 H PHE A 176 4.873 -4.651 9.157 1.00 0.00 H new ATOM 0 HA PHE A 176 4.312 -3.044 11.543 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.527 -5.702 10.913 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.193 -4.854 12.294 1.00 0.00 H new ATOM 0 HD1 PHE A 176 2.679 -5.019 11.015 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.370 -5.910 14.195 1.00 0.00 H new ATOM 0 HE1 PHE A 176 0.794 -5.783 12.395 1.00 0.00 H new ATOM 0 HE2 PHE A 176 3.489 -6.674 15.577 1.00 0.00 H new ATOM 0 HZ PHE A 176 1.196 -6.611 14.680 1.00 0.00 H new