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 3.412 3.161 1.103 1.00 0.00 N ATOM 244 CA ILE A 169 4.235 2.117 0.504 1.00 0.00 C ATOM 245 C ILE A 169 4.987 1.349 1.586 1.00 0.00 C ATOM 246 O ILE A 169 5.196 0.143 1.481 1.00 0.00 O ATOM 247 CB ILE A 169 5.244 2.713 -0.506 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.542 1.705 -1.618 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.532 3.143 0.188 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.110 0.396 -1.115 1.00 0.00 C ATOM 0 HA ILE A 169 3.572 1.435 -0.029 1.00 0.00 H new ATOM 0 HB ILE A 169 4.793 3.600 -0.950 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.624 1.504 -2.170 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.246 2.150 -2.321 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.221 3.558 -0.548 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.305 3.899 0.939 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.992 2.280 0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.296 -0.268 -1.959 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.045 0.584 -0.588 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.398 -0.072 -0.435 1.00 0.00 H new ATOM 262 N ILE A 170 5.388 2.081 2.618 1.00 0.00 N ATOM 263 CA ILE A 170 6.126 1.522 3.744 1.00 0.00 C ATOM 264 C ILE A 170 5.219 0.680 4.634 1.00 0.00 C ATOM 265 O ILE A 170 5.572 -0.436 5.013 1.00 0.00 O ATOM 266 CB ILE A 170 6.770 2.634 4.596 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.413 3.699 3.701 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.798 2.044 5.549 1.00 0.00 C ATOM 269 CD1 ILE A 170 8.348 3.134 2.653 1.00 0.00 C ATOM 0 H ILE A 170 5.210 3.082 2.698 1.00 0.00 H new ATOM 0 HA ILE A 170 6.909 0.889 3.327 1.00 0.00 H new ATOM 0 HB ILE A 170 5.987 3.112 5.185 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.626 4.266 3.204 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.965 4.401 4.326 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.243 2.842 6.143 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.312 1.327 6.211 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.577 1.539 4.977 1.00 0.00 H new ATOM 0 HD11 ILE A 170 8.764 3.948 2.059 1.00 0.00 H new ATOM 0 HD12 ILE A 170 9.157 2.592 3.142 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.797 2.455 2.002 1.00 0.00 H new ATOM 281 N LEU A 171 4.041 1.208 4.952 1.00 0.00 N ATOM 282 CA LEU A 171 3.094 0.475 5.781 1.00 0.00 C ATOM 283 C LEU A 171 2.633 -0.763 5.029 1.00 0.00 C ATOM 284 O LEU A 171 2.681 -1.878 5.545 1.00 0.00 O ATOM 285 CB LEU A 171 1.894 1.354 6.148 1.00 0.00 C ATOM 286 CG LEU A 171 1.177 2.016 4.969 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.051 1.128 4.458 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.637 3.379 5.374 1.00 0.00 C ATOM 0 H LEU A 171 3.723 2.130 4.652 1.00 0.00 H new ATOM 0 HA LEU A 171 3.585 0.180 6.708 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.173 0.745 6.694 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.232 2.134 6.830 1.00 0.00 H new ATOM 0 HG LEU A 171 1.897 2.154 4.163 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.446 1.617 3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.461 0.173 4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.670 0.958 5.258 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.130 3.837 4.524 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.068 3.261 6.197 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.462 4.017 5.691 1.00 0.00 H new ATOM 300 N ASP A 172 2.221 -0.556 3.789 1.00 0.00 N ATOM 301 CA ASP A 172 1.785 -1.646 2.932 1.00 0.00 C ATOM 302 C ASP A 172 2.986 -2.464 2.454 1.00 0.00 C ATOM 303 O ASP A 172 2.821 -3.493 1.798 1.00 0.00 O ATOM 304 CB ASP A 172 1.010 -1.102 1.730 1.00 0.00 C ATOM 305 CG ASP A 172 0.242 -2.185 0.998 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.394 -3.022 1.674 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.276 -2.197 -0.250 1.00 0.00 O ATOM 0 H ASP A 172 2.179 0.364 3.351 1.00 0.00 H new ATOM 0 HA ASP A 172 1.127 -2.295 3.510 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.315 -0.333 2.067 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.705 -0.624 1.040 1.00 0.00 H new ATOM 312 N ALA A 173 4.195 -2.003 2.788 1.00 0.00 N ATOM 313 CA ALA A 173 5.409 -2.702 2.389 1.00 0.00 C ATOM 314 C ALA A 173 5.592 -3.958 3.231 1.00 0.00 C ATOM 315 O ALA A 173 5.510 -5.079 2.728 1.00 0.00 O ATOM 316 CB ALA A 173 6.624 -1.797 2.531 1.00 0.00 C ATOM 0 H ALA A 173 4.354 -1.154 3.330 1.00 0.00 H new ATOM 0 HA ALA A 173 5.312 -2.987 1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.519 -2.340 2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.500 -0.919 1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.725 -1.483 3.570 1.00 0.00 H new ATOM 322 N GLY A 174 5.829 -3.755 4.522 1.00 0.00 N ATOM 323 CA GLY A 174 6.009 -4.866 5.437 1.00 0.00 C ATOM 324 C GLY A 174 4.969 -4.874 6.545 1.00 0.00 C ATOM 325 O GLY A 174 4.851 -5.849 7.286 1.00 0.00 O ATOM 0 H GLY A 174 5.900 -2.833 4.953 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.954 -5.803 4.883 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.005 -4.814 5.877 1.00 0.00 H new ATOM 329 N TYR A 175 4.209 -3.779 6.655 1.00 0.00 N ATOM 330 CA TYR A 175 3.164 -3.644 7.672 1.00 0.00 C ATOM 331 C TYR A 175 3.743 -3.274 9.041 1.00 0.00 C ATOM 332 O TYR A 175 3.076 -2.618 9.841 1.00 0.00 O ATOM 333 CB TYR A 175 2.345 -4.933 7.783 1.00 0.00 C ATOM 334 CG TYR A 175 1.015 -4.749 8.479 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.091 -3.819 8.017 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.683 -5.504 9.597 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.126 -3.648 8.650 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.531 -5.339 10.234 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.433 -4.410 9.758 1.00 0.00 C ATOM 340 OH TYR A 175 -2.642 -4.243 10.391 1.00 0.00 O ATOM 0 H TYR A 175 4.301 -2.967 6.045 1.00 0.00 H new ATOM 0 HA TYR A 175 2.511 -2.832 7.353 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.170 -5.329 6.783 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.928 -5.678 8.324 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.328 -3.220 7.150 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.386 -6.232 9.974 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.833 -2.921 8.279 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.773 -5.935 11.101 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.700 -4.857 11.152 1.00 0.00 H new ATOM 350 N PHE A 176 4.979 -3.688 9.311 1.00 0.00 N ATOM 351 CA PHE A 176 5.621 -3.382 10.587 1.00 0.00 C ATOM 352 C PHE A 176 6.546 -2.169 10.466 1.00 0.00 C ATOM 353 O PHE A 176 7.243 -1.813 11.416 1.00 0.00 O ATOM 354 CB PHE A 176 6.410 -4.596 11.090 1.00 0.00 C ATOM 355 CG PHE A 176 7.639 -4.896 10.279 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.542 -5.566 9.070 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.891 -4.506 10.727 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.671 -5.842 8.323 1.00 0.00 C ATOM 359 CE2 PHE A 176 10.024 -4.780 9.983 1.00 0.00 C ATOM 360 CZ PHE A 176 9.914 -5.448 8.780 1.00 0.00 C ATOM 0 H PHE A 176 5.553 -4.233 8.668 1.00 0.00 H new ATOM 0 HA PHE A 176 4.838 -3.141 11.306 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.702 -4.424 12.126 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.759 -5.470 11.083 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.573 -5.876 8.708 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.983 -3.983 11.667 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.582 -6.365 7.382 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.994 -4.472 10.343 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.798 -5.662 8.197 1.00 0.00 H new