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 2.791 2.663 0.281 1.00 0.00 N ATOM 244 CA ILE A 169 3.668 1.567 -0.118 1.00 0.00 C ATOM 245 C ILE A 169 4.560 1.117 1.034 1.00 0.00 C ATOM 246 O ILE A 169 4.819 -0.072 1.202 1.00 0.00 O ATOM 247 CB ILE A 169 4.546 1.978 -1.323 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.881 0.755 -2.180 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.820 2.680 -0.866 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.572 -0.351 -1.413 1.00 0.00 C ATOM 0 HA ILE A 169 3.030 0.732 -0.407 1.00 0.00 H new ATOM 0 HB ILE A 169 3.978 2.684 -1.929 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.961 0.364 -2.616 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.519 1.065 -3.008 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.415 2.956 -1.736 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.560 3.577 -0.305 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.397 2.009 -0.230 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.779 -1.185 -2.084 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.509 0.023 -1.000 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.927 -0.689 -0.602 1.00 0.00 H new ATOM 262 N ILE A 170 5.031 2.082 1.811 1.00 0.00 N ATOM 263 CA ILE A 170 5.909 1.806 2.946 1.00 0.00 C ATOM 264 C ILE A 170 5.161 1.108 4.077 1.00 0.00 C ATOM 265 O ILE A 170 5.675 0.169 4.683 1.00 0.00 O ATOM 266 CB ILE A 170 6.543 3.099 3.493 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.146 3.923 2.353 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.602 2.771 4.536 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.260 5.063 1.900 1.00 0.00 C ATOM 0 H ILE A 170 4.819 3.071 1.677 1.00 0.00 H new ATOM 0 HA ILE A 170 6.694 1.147 2.576 1.00 0.00 H new ATOM 0 HB ILE A 170 5.763 3.693 3.970 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.107 4.325 2.674 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.343 3.267 1.505 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.040 3.695 4.913 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.144 2.224 5.360 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.381 2.158 4.083 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.749 5.604 1.090 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.308 4.666 1.548 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.084 5.741 2.735 1.00 0.00 H new ATOM 281 N LEU A 171 3.944 1.559 4.356 1.00 0.00 N ATOM 282 CA LEU A 171 3.140 0.953 5.410 1.00 0.00 C ATOM 283 C LEU A 171 2.787 -0.476 5.020 1.00 0.00 C ATOM 284 O LEU A 171 3.098 -1.429 5.736 1.00 0.00 O ATOM 285 CB LEU A 171 1.865 1.765 5.648 1.00 0.00 C ATOM 286 CG LEU A 171 2.080 3.270 5.811 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.746 3.998 5.853 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.887 3.559 7.068 1.00 0.00 C ATOM 0 H LEU A 171 3.495 2.336 3.871 1.00 0.00 H new ATOM 0 HA LEU A 171 3.717 0.944 6.335 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.185 1.598 4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.371 1.385 6.542 1.00 0.00 H new ATOM 0 HG LEU A 171 2.642 3.633 4.950 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.919 5.068 5.969 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.203 3.817 4.925 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.158 3.632 6.695 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.031 4.635 7.169 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.351 3.181 7.939 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.858 3.068 6.998 1.00 0.00 H new ATOM 300 N ASP A 172 2.153 -0.610 3.862 1.00 0.00 N ATOM 301 CA ASP A 172 1.768 -1.911 3.332 1.00 0.00 C ATOM 302 C ASP A 172 2.979 -2.662 2.772 1.00 0.00 C ATOM 303 O ASP A 172 2.840 -3.766 2.247 1.00 0.00 O ATOM 304 CB ASP A 172 0.710 -1.745 2.241 1.00 0.00 C ATOM 305 CG ASP A 172 -0.702 -1.780 2.793 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.891 -1.386 3.963 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.618 -2.198 2.054 1.00 0.00 O ATOM 0 H ASP A 172 1.892 0.176 3.267 1.00 0.00 H new ATOM 0 HA ASP A 172 1.352 -2.497 4.152 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.871 -0.799 1.724 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.828 -2.537 1.501 1.00 0.00 H new ATOM 312 N ALA A 173 4.169 -2.065 2.888 1.00 0.00 N ATOM 313 CA ALA A 173 5.384 -2.699 2.391 1.00 0.00 C ATOM 314 C ALA A 173 5.765 -3.863 3.291 1.00 0.00 C ATOM 315 O ALA A 173 5.782 -5.019 2.866 1.00 0.00 O ATOM 316 CB ALA A 173 6.527 -1.694 2.324 1.00 0.00 C ATOM 0 H ALA A 173 4.312 -1.151 3.319 1.00 0.00 H new ATOM 0 HA ALA A 173 5.194 -3.071 1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.424 -2.188 1.951 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.256 -0.879 1.653 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.720 -1.296 3.320 1.00 0.00 H new ATOM 322 N GLY A 174 6.044 -3.546 4.548 1.00 0.00 N ATOM 323 CA GLY A 174 6.395 -4.562 5.517 1.00 0.00 C ATOM 324 C GLY A 174 5.326 -4.710 6.584 1.00 0.00 C ATOM 325 O GLY A 174 5.346 -5.660 7.365 1.00 0.00 O ATOM 0 H GLY A 174 6.033 -2.594 4.915 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.538 -5.516 5.009 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.345 -4.305 5.986 1.00 0.00 H new ATOM 329 N TYR A 175 4.391 -3.754 6.615 1.00 0.00 N ATOM 330 CA TYR A 175 3.294 -3.751 7.584 1.00 0.00 C ATOM 331 C TYR A 175 3.785 -3.411 8.998 1.00 0.00 C ATOM 332 O TYR A 175 3.040 -2.838 9.793 1.00 0.00 O ATOM 333 CB TYR A 175 2.563 -5.103 7.578 1.00 0.00 C ATOM 334 CG TYR A 175 1.673 -5.331 8.783 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.346 -4.920 8.779 1.00 0.00 C ATOM 336 CD2 TYR A 175 2.163 -5.958 9.921 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.467 -5.126 9.878 1.00 0.00 C ATOM 338 CE2 TYR A 175 1.356 -6.170 11.023 1.00 0.00 C ATOM 339 CZ TYR A 175 0.043 -5.752 10.997 1.00 0.00 C ATOM 340 OH TYR A 175 -0.765 -5.959 12.093 1.00 0.00 O ATOM 0 H TYR A 175 4.375 -2.964 5.970 1.00 0.00 H new ATOM 0 HA TYR A 175 2.593 -2.972 7.283 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.957 -5.172 6.674 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.302 -5.903 7.529 1.00 0.00 H new ATOM 0 HD1 TYR A 175 -0.057 -4.432 7.904 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.192 -6.285 9.945 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.496 -4.799 9.861 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.752 -6.661 11.900 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.254 -6.413 12.795 1.00 0.00 H new ATOM 350 N PHE A 176 5.031 -3.763 9.309 1.00 0.00 N ATOM 351 CA PHE A 176 5.598 -3.488 10.626 1.00 0.00 C ATOM 352 C PHE A 176 6.403 -2.188 10.622 1.00 0.00 C ATOM 353 O PHE A 176 6.766 -1.671 11.678 1.00 0.00 O ATOM 354 CB PHE A 176 6.489 -4.650 11.069 1.00 0.00 C ATOM 355 CG PHE A 176 6.843 -4.609 12.530 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.875 -4.335 13.483 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.143 -4.846 12.947 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.198 -4.297 14.826 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.472 -4.807 14.289 1.00 0.00 C ATOM 360 CZ PHE A 176 7.497 -4.533 15.230 1.00 0.00 C ATOM 0 H PHE A 176 5.666 -4.238 8.668 1.00 0.00 H new ATOM 0 HA PHE A 176 4.773 -3.376 11.330 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.982 -5.590 10.852 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.406 -4.640 10.480 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.857 -4.149 13.173 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.907 -5.064 12.216 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.435 -4.083 15.559 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.489 -4.990 14.602 1.00 0.00 H new ATOM 0 HZ PHE A 176 7.751 -4.504 16.279 1.00 0.00 H new