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 2.619 2.104 -0.342 1.00 0.00 N ATOM 244 CA ILE A 169 3.837 1.326 -0.510 1.00 0.00 C ATOM 245 C ILE A 169 4.532 1.070 0.822 1.00 0.00 C ATOM 246 O ILE A 169 5.105 0.008 1.035 1.00 0.00 O ATOM 247 CB ILE A 169 4.813 2.038 -1.473 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.644 1.012 -2.244 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.719 3.010 -0.725 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.880 0.330 -3.358 1.00 0.00 C ATOM 0 HA ILE A 169 3.546 0.365 -0.935 1.00 0.00 H new ATOM 0 HB ILE A 169 4.222 2.615 -2.185 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.519 1.507 -2.665 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.009 0.256 -1.549 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.394 3.495 -1.431 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.110 3.765 -0.228 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.301 2.466 0.019 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.531 -0.384 -3.862 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.020 -0.194 -2.941 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.538 1.077 -4.075 1.00 0.00 H new ATOM 262 N ILE A 170 4.491 2.068 1.696 1.00 0.00 N ATOM 263 CA ILE A 170 5.133 1.988 3.008 1.00 0.00 C ATOM 264 C ILE A 170 4.369 1.083 3.969 1.00 0.00 C ATOM 265 O ILE A 170 4.947 0.178 4.571 1.00 0.00 O ATOM 266 CB ILE A 170 5.280 3.381 3.646 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.697 4.416 2.598 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.286 3.337 4.786 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.918 4.017 1.797 1.00 0.00 C ATOM 0 H ILE A 170 4.015 2.953 1.520 1.00 0.00 H new ATOM 0 HA ILE A 170 6.120 1.560 2.835 1.00 0.00 H new ATOM 0 HB ILE A 170 4.312 3.679 4.050 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.864 4.583 1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.895 5.365 3.097 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.379 4.329 5.227 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.945 2.633 5.545 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.255 3.017 4.404 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.152 4.800 1.076 1.00 0.00 H new ATOM 0 HD12 ILE A 170 7.765 3.879 2.469 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.718 3.085 1.269 1.00 0.00 H new ATOM 281 N LEU A 171 3.071 1.320 4.115 1.00 0.00 N ATOM 282 CA LEU A 171 2.258 0.503 5.007 1.00 0.00 C ATOM 283 C LEU A 171 2.227 -0.926 4.486 1.00 0.00 C ATOM 284 O LEU A 171 2.482 -1.880 5.220 1.00 0.00 O ATOM 285 CB LEU A 171 0.837 1.063 5.108 1.00 0.00 C ATOM 286 CG LEU A 171 0.708 2.376 5.883 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.361 2.255 7.253 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.325 3.523 5.096 1.00 0.00 C ATOM 0 H LEU A 171 2.564 2.062 3.633 1.00 0.00 H new ATOM 0 HA LEU A 171 2.697 0.517 6.005 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.451 1.215 4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.202 0.315 5.583 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.352 2.588 6.026 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.259 3.198 7.789 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.874 1.461 7.819 1.00 0.00 H new ATOM 0 HD13 LEU A 171 2.418 2.018 7.133 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.224 4.449 5.662 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.381 3.318 4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.812 3.625 4.140 1.00 0.00 H new ATOM 300 N ASP A 172 1.937 -1.054 3.201 1.00 0.00 N ATOM 301 CA ASP A 172 1.899 -2.351 2.544 1.00 0.00 C ATOM 302 C ASP A 172 3.313 -2.883 2.301 1.00 0.00 C ATOM 303 O ASP A 172 3.486 -4.006 1.827 1.00 0.00 O ATOM 304 CB ASP A 172 1.140 -2.259 1.219 1.00 0.00 C ATOM 305 CG ASP A 172 0.404 -3.543 0.889 1.00 0.00 C ATOM 306 OD1 ASP A 172 1.070 -4.524 0.496 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.837 -3.568 1.022 1.00 0.00 O ATOM 0 H ASP A 172 1.723 -0.268 2.588 1.00 0.00 H new ATOM 0 HA ASP A 172 1.377 -3.045 3.203 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.427 -1.436 1.267 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.840 -2.027 0.417 1.00 0.00 H new ATOM 312 N ALA A 173 4.326 -2.076 2.633 1.00 0.00 N ATOM 313 CA ALA A 173 5.712 -2.487 2.450 1.00 0.00 C ATOM 314 C ALA A 173 6.081 -3.526 3.496 1.00 0.00 C ATOM 315 O ALA A 173 6.283 -4.700 3.186 1.00 0.00 O ATOM 316 CB ALA A 173 6.651 -1.290 2.549 1.00 0.00 C ATOM 0 H ALA A 173 4.209 -1.142 3.027 1.00 0.00 H new ATOM 0 HA ALA A 173 5.817 -2.921 1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.680 -1.622 2.409 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.396 -0.563 1.778 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.549 -0.828 3.531 1.00 0.00 H new ATOM 322 N GLY A 174 6.142 -3.079 4.742 1.00 0.00 N ATOM 323 CA GLY A 174 6.460 -3.967 5.841 1.00 0.00 C ATOM 324 C GLY A 174 5.361 -3.989 6.889 1.00 0.00 C ATOM 325 O GLY A 174 5.394 -4.813 7.799 1.00 0.00 O ATOM 0 H GLY A 174 5.976 -2.110 5.012 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.617 -4.976 5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.396 -3.652 6.303 1.00 0.00 H new ATOM 329 N TYR A 175 4.388 -3.078 6.744 1.00 0.00 N ATOM 330 CA TYR A 175 3.246 -2.948 7.657 1.00 0.00 C ATOM 331 C TYR A 175 3.681 -2.746 9.111 1.00 0.00 C ATOM 332 O TYR A 175 3.258 -1.789 9.759 1.00 0.00 O ATOM 333 CB TYR A 175 2.283 -4.141 7.545 1.00 0.00 C ATOM 334 CG TYR A 175 2.905 -5.425 7.040 1.00 0.00 C ATOM 335 CD1 TYR A 175 3.156 -5.611 5.686 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.234 -6.452 7.916 1.00 0.00 C ATOM 337 CE1 TYR A 175 3.719 -6.784 5.220 1.00 0.00 C ATOM 338 CE2 TYR A 175 3.799 -7.627 7.457 1.00 0.00 C ATOM 339 CZ TYR A 175 4.040 -7.787 6.109 1.00 0.00 C ATOM 340 OH TYR A 175 4.600 -8.956 5.649 1.00 0.00 O ATOM 0 H TYR A 175 4.373 -2.403 5.979 1.00 0.00 H new ATOM 0 HA TYR A 175 2.712 -2.050 7.345 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.847 -4.329 8.526 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.465 -3.866 6.879 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.907 -4.826 4.987 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.045 -6.330 8.972 1.00 0.00 H new ATOM 0 HE1 TYR A 175 3.906 -6.914 4.164 1.00 0.00 H new ATOM 0 HE2 TYR A 175 4.050 -8.416 8.151 1.00 0.00 H new ATOM 0 HH TYR A 175 4.766 -9.558 6.404 1.00 0.00 H new ATOM 350 N PHE A 176 4.522 -3.637 9.616 1.00 0.00 N ATOM 351 CA PHE A 176 5.007 -3.542 10.988 1.00 0.00 C ATOM 352 C PHE A 176 6.298 -2.723 11.051 1.00 0.00 C ATOM 353 O PHE A 176 6.810 -2.442 12.135 1.00 0.00 O ATOM 354 CB PHE A 176 5.237 -4.947 11.559 1.00 0.00 C ATOM 355 CG PHE A 176 6.048 -4.969 12.827 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.569 -4.377 13.984 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.290 -5.584 12.857 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.315 -4.399 15.148 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.039 -5.609 14.017 1.00 0.00 C ATOM 360 CZ PHE A 176 7.551 -5.015 15.164 1.00 0.00 C ATOM 0 H PHE A 176 4.884 -4.436 9.096 1.00 0.00 H new ATOM 0 HA PHE A 176 4.253 -3.034 11.589 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.270 -5.413 11.750 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.741 -5.555 10.808 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.603 -3.893 13.977 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.677 -6.049 11.962 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.931 -3.935 16.044 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.005 -6.092 14.027 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.135 -5.032 16.072 1.00 0.00 H new