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 2.444 2.510 0.408 1.00 0.00 N ATOM 244 CA ILE A 169 3.655 1.756 0.068 1.00 0.00 C ATOM 245 C ILE A 169 4.461 1.403 1.322 1.00 0.00 C ATOM 246 O ILE A 169 4.976 0.293 1.449 1.00 0.00 O ATOM 247 CB ILE A 169 4.550 2.526 -0.943 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.970 1.597 -2.084 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.782 3.124 -0.267 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.870 0.465 -1.639 1.00 0.00 C ATOM 0 HA ILE A 169 3.327 0.831 -0.407 1.00 0.00 H new ATOM 0 HB ILE A 169 3.963 3.351 -1.346 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.077 1.180 -2.550 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.484 2.181 -2.847 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.382 3.654 -1.007 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.468 3.820 0.511 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.376 2.326 0.178 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.129 -0.154 -2.498 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.780 0.875 -1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.351 -0.143 -0.898 1.00 0.00 H new ATOM 262 N ILE A 170 4.562 2.358 2.239 1.00 0.00 N ATOM 263 CA ILE A 170 5.295 2.174 3.484 1.00 0.00 C ATOM 264 C ILE A 170 4.519 1.280 4.443 1.00 0.00 C ATOM 265 O ILE A 170 5.088 0.392 5.078 1.00 0.00 O ATOM 266 CB ILE A 170 5.571 3.523 4.173 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.127 4.532 3.166 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.535 3.338 5.334 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.075 5.460 2.599 1.00 0.00 C ATOM 0 H ILE A 170 4.138 3.280 2.140 1.00 0.00 H new ATOM 0 HA ILE A 170 6.244 1.701 3.231 1.00 0.00 H new ATOM 0 HB ILE A 170 4.631 3.912 4.566 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.902 5.126 3.649 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.603 3.992 2.348 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.720 4.301 5.810 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.102 2.651 6.061 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.476 2.930 4.964 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.539 6.148 1.893 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.311 4.875 2.087 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.615 6.027 3.409 1.00 0.00 H new ATOM 281 N LEU A 171 3.212 1.507 4.535 1.00 0.00 N ATOM 282 CA LEU A 171 2.364 0.704 5.407 1.00 0.00 C ATOM 283 C LEU A 171 2.373 -0.738 4.926 1.00 0.00 C ATOM 284 O LEU A 171 2.700 -1.656 5.674 1.00 0.00 O ATOM 285 CB LEU A 171 0.933 1.248 5.415 1.00 0.00 C ATOM 286 CG LEU A 171 0.815 2.774 5.458 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.637 3.192 5.623 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.666 3.342 6.585 1.00 0.00 C ATOM 0 H LEU A 171 2.720 2.237 4.019 1.00 0.00 H new ATOM 0 HA LEU A 171 2.752 0.751 6.424 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.419 0.885 4.525 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.409 0.835 6.277 1.00 0.00 H new ATOM 0 HG LEU A 171 1.182 3.175 4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.701 4.280 5.652 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -1.222 2.816 4.783 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.031 2.781 6.552 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.571 4.428 6.601 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.328 2.934 7.537 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.710 3.072 6.424 1.00 0.00 H new ATOM 300 N ASP A 172 2.040 -0.916 3.655 1.00 0.00 N ATOM 301 CA ASP A 172 2.033 -2.231 3.035 1.00 0.00 C ATOM 302 C ASP A 172 3.461 -2.709 2.756 1.00 0.00 C ATOM 303 O ASP A 172 3.660 -3.802 2.225 1.00 0.00 O ATOM 304 CB ASP A 172 1.226 -2.200 1.735 1.00 0.00 C ATOM 305 CG ASP A 172 -0.124 -2.877 1.878 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.769 -2.696 2.932 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.536 -3.587 0.936 1.00 0.00 O ATOM 0 H ASP A 172 1.769 -0.157 3.029 1.00 0.00 H new ATOM 0 HA ASP A 172 1.564 -2.931 3.727 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.080 -1.165 1.426 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.794 -2.692 0.945 1.00 0.00 H new ATOM 312 N ALA A 173 4.455 -1.890 3.116 1.00 0.00 N ATOM 313 CA ALA A 173 5.849 -2.249 2.898 1.00 0.00 C ATOM 314 C ALA A 173 6.268 -3.332 3.886 1.00 0.00 C ATOM 315 O ALA A 173 6.330 -4.513 3.539 1.00 0.00 O ATOM 316 CB ALA A 173 6.745 -1.028 3.041 1.00 0.00 C ATOM 0 H ALA A 173 4.316 -0.981 3.557 1.00 0.00 H new ATOM 0 HA ALA A 173 5.956 -2.634 1.884 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.783 -1.317 2.875 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.455 -0.276 2.307 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.640 -0.615 4.044 1.00 0.00 H new ATOM 322 N GLY A 174 6.522 -2.927 5.127 1.00 0.00 N ATOM 323 CA GLY A 174 6.894 -3.877 6.154 1.00 0.00 C ATOM 324 C GLY A 174 5.703 -4.255 7.016 1.00 0.00 C ATOM 325 O GLY A 174 5.812 -5.098 7.906 1.00 0.00 O ATOM 0 H GLY A 174 6.476 -1.956 5.437 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.309 -4.772 5.691 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.677 -3.450 6.780 1.00 0.00 H new ATOM 329 N TYR A 175 4.559 -3.623 6.743 1.00 0.00 N ATOM 330 CA TYR A 175 3.329 -3.878 7.483 1.00 0.00 C ATOM 331 C TYR A 175 3.415 -3.303 8.893 1.00 0.00 C ATOM 332 O TYR A 175 2.634 -2.428 9.268 1.00 0.00 O ATOM 333 CB TYR A 175 3.040 -5.380 7.543 1.00 0.00 C ATOM 334 CG TYR A 175 1.568 -5.722 7.506 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.643 -4.972 8.223 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.102 -6.792 6.753 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.704 -5.282 8.191 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.242 -7.108 6.717 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.141 -6.350 7.437 1.00 0.00 C ATOM 340 OH TYR A 175 -2.481 -6.661 7.402 1.00 0.00 O ATOM 0 H TYR A 175 4.463 -2.924 6.006 1.00 0.00 H new ATOM 0 HA TYR A 175 2.511 -3.384 6.958 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.538 -5.870 6.706 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.475 -5.788 8.456 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.982 -4.134 8.814 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.803 -7.387 6.186 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.410 -4.690 8.754 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.587 -7.945 6.128 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.621 -7.440 6.824 1.00 0.00 H new ATOM 350 N PHE A 176 4.369 -3.802 9.668 1.00 0.00 N ATOM 351 CA PHE A 176 4.564 -3.341 11.039 1.00 0.00 C ATOM 352 C PHE A 176 5.827 -2.488 11.162 1.00 0.00 C ATOM 353 O PHE A 176 5.997 -1.754 12.136 1.00 0.00 O ATOM 354 CB PHE A 176 4.641 -4.534 11.997 1.00 0.00 C ATOM 355 CG PHE A 176 5.898 -5.346 11.851 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.002 -6.315 10.867 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.972 -5.138 12.700 1.00 0.00 C ATOM 358 CE1 PHE A 176 7.156 -7.063 10.732 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.130 -5.882 12.570 1.00 0.00 C ATOM 360 CZ PHE A 176 8.222 -6.847 11.585 1.00 0.00 C ATOM 0 H PHE A 176 5.022 -4.527 9.371 1.00 0.00 H new ATOM 0 HA PHE A 176 3.708 -2.722 11.308 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.571 -4.171 13.022 1.00 0.00 H new ATOM 0 HB3 PHE A 176 3.780 -5.180 11.828 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.172 -6.488 10.198 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.904 -4.386 13.472 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.225 -7.816 9.961 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.961 -5.709 13.237 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.125 -7.431 11.482 1.00 0.00 H new