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 3.609 3.088 0.704 1.00 0.00 N ATOM 244 CA ILE A 169 4.441 2.033 0.136 1.00 0.00 C ATOM 245 C ILE A 169 5.129 1.230 1.227 1.00 0.00 C ATOM 246 O ILE A 169 5.249 0.010 1.146 1.00 0.00 O ATOM 247 CB ILE A 169 5.534 2.614 -0.775 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.483 3.496 0.043 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.917 3.393 -1.926 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.559 4.167 -0.785 1.00 0.00 C ATOM 0 HA ILE A 169 3.776 1.391 -0.441 1.00 0.00 H new ATOM 0 HB ILE A 169 6.109 1.793 -1.203 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.901 4.262 0.555 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.957 2.887 0.813 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.708 3.796 -2.558 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.283 2.730 -2.515 1.00 0.00 H new ATOM 0 HG23 ILE A 169 4.317 4.212 -1.530 1.00 0.00 H new ATOM 0 HD11 ILE A 169 8.191 4.774 -0.137 1.00 0.00 H new ATOM 0 HD12 ILE A 169 8.167 3.407 -1.277 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.095 4.803 -1.538 1.00 0.00 H new ATOM 262 N ILE A 170 5.616 1.957 2.215 1.00 0.00 N ATOM 263 CA ILE A 170 6.354 1.397 3.327 1.00 0.00 C ATOM 264 C ILE A 170 5.454 0.700 4.344 1.00 0.00 C ATOM 265 O ILE A 170 5.753 -0.407 4.789 1.00 0.00 O ATOM 266 CB ILE A 170 7.163 2.503 4.008 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.214 3.531 4.619 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.109 3.152 3.006 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.814 4.910 4.801 1.00 0.00 C ATOM 0 H ILE A 170 5.507 2.970 2.266 1.00 0.00 H new ATOM 0 HA ILE A 170 7.021 0.634 2.926 1.00 0.00 H new ATOM 0 HB ILE A 170 7.766 2.074 4.808 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.331 3.614 3.985 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.877 3.164 5.589 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.680 3.938 3.501 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.793 2.400 2.611 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.532 3.583 2.188 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.071 5.575 5.240 1.00 0.00 H new ATOM 0 HD12 ILE A 170 7.679 4.846 5.461 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.125 5.302 3.833 1.00 0.00 H new ATOM 281 N LEU A 171 4.353 1.342 4.712 1.00 0.00 N ATOM 282 CA LEU A 171 3.431 0.752 5.675 1.00 0.00 C ATOM 283 C LEU A 171 2.854 -0.537 5.107 1.00 0.00 C ATOM 284 O LEU A 171 2.988 -1.606 5.697 1.00 0.00 O ATOM 285 CB LEU A 171 2.300 1.723 6.037 1.00 0.00 C ATOM 286 CG LEU A 171 1.919 2.735 4.950 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.413 2.948 4.923 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.646 4.055 5.172 1.00 0.00 C ATOM 0 H LEU A 171 4.078 2.260 4.364 1.00 0.00 H new ATOM 0 HA LEU A 171 3.985 0.534 6.588 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.414 1.141 6.292 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.590 2.272 6.933 1.00 0.00 H new ATOM 0 HG LEU A 171 2.224 2.335 3.983 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.161 3.669 4.145 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.085 2.001 4.714 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.082 3.327 5.890 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.364 4.762 4.391 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.373 4.462 6.146 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.723 3.888 5.138 1.00 0.00 H new ATOM 300 N ASP A 172 2.238 -0.429 3.938 1.00 0.00 N ATOM 301 CA ASP A 172 1.665 -1.583 3.262 1.00 0.00 C ATOM 302 C ASP A 172 2.760 -2.462 2.652 1.00 0.00 C ATOM 303 O ASP A 172 2.465 -3.479 2.026 1.00 0.00 O ATOM 304 CB ASP A 172 0.689 -1.135 2.173 1.00 0.00 C ATOM 305 CG ASP A 172 -0.648 -0.699 2.740 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.785 0.493 3.087 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.558 -1.549 2.837 1.00 0.00 O ATOM 0 H ASP A 172 2.122 0.452 3.436 1.00 0.00 H new ATOM 0 HA ASP A 172 1.124 -2.171 4.004 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.129 -0.311 1.611 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.533 -1.953 1.470 1.00 0.00 H new ATOM 312 N ALA A 173 4.026 -2.076 2.844 1.00 0.00 N ATOM 313 CA ALA A 173 5.141 -2.848 2.312 1.00 0.00 C ATOM 314 C ALA A 173 5.317 -4.123 3.126 1.00 0.00 C ATOM 315 O ALA A 173 5.039 -5.225 2.654 1.00 0.00 O ATOM 316 CB ALA A 173 6.424 -2.030 2.335 1.00 0.00 C ATOM 0 H ALA A 173 4.297 -1.239 3.361 1.00 0.00 H new ATOM 0 HA ALA A 173 4.922 -3.109 1.276 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.243 -2.627 1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.295 -1.134 1.727 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.654 -1.742 3.361 1.00 0.00 H new ATOM 322 N GLY A 174 5.760 -3.950 4.364 1.00 0.00 N ATOM 323 CA GLY A 174 5.946 -5.074 5.260 1.00 0.00 C ATOM 324 C GLY A 174 4.983 -5.020 6.432 1.00 0.00 C ATOM 325 O GLY A 174 4.876 -5.974 7.204 1.00 0.00 O ATOM 0 H GLY A 174 5.996 -3.043 4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.801 -6.005 4.712 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.971 -5.079 5.631 1.00 0.00 H new ATOM 329 N TYR A 175 4.279 -3.892 6.561 1.00 0.00 N ATOM 330 CA TYR A 175 3.309 -3.685 7.638 1.00 0.00 C ATOM 331 C TYR A 175 3.989 -3.364 8.967 1.00 0.00 C ATOM 332 O TYR A 175 3.325 -2.997 9.936 1.00 0.00 O ATOM 333 CB TYR A 175 2.416 -4.913 7.801 1.00 0.00 C ATOM 334 CG TYR A 175 1.168 -4.652 8.613 1.00 0.00 C ATOM 335 CD1 TYR A 175 -0.007 -4.230 8.002 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.163 -4.826 9.991 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.149 -3.988 8.741 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.025 -4.587 10.738 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.128 -4.168 10.108 1.00 0.00 C ATOM 340 OH TYR A 175 -2.264 -3.929 10.848 1.00 0.00 O ATOM 0 H TYR A 175 4.365 -3.100 5.924 1.00 0.00 H new ATOM 0 HA TYR A 175 2.699 -2.827 7.356 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.128 -5.276 6.814 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.990 -5.708 8.278 1.00 0.00 H new ATOM 0 HD1 TYR A 175 -0.028 -4.089 6.931 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.064 -5.154 10.488 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -2.053 -3.660 8.251 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.039 -4.728 11.809 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.081 -4.104 11.795 1.00 0.00 H new ATOM 350 N PHE A 176 5.305 -3.498 9.008 1.00 0.00 N ATOM 351 CA PHE A 176 6.064 -3.216 10.217 1.00 0.00 C ATOM 352 C PHE A 176 6.659 -1.808 10.172 1.00 0.00 C ATOM 353 O PHE A 176 7.364 -1.392 11.091 1.00 0.00 O ATOM 354 CB PHE A 176 7.178 -4.245 10.376 1.00 0.00 C ATOM 355 CG PHE A 176 6.697 -5.666 10.301 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.634 -6.094 11.080 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.306 -6.573 9.449 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.189 -7.400 11.011 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.865 -7.880 9.376 1.00 0.00 C ATOM 360 CZ PHE A 176 5.806 -8.294 10.158 1.00 0.00 C ATOM 0 H PHE A 176 5.872 -3.801 8.216 1.00 0.00 H new ATOM 0 HA PHE A 176 5.389 -3.275 11.071 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.926 -4.082 9.600 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.673 -4.088 11.334 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.148 -5.399 11.749 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.135 -6.254 8.835 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.360 -7.722 11.623 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.348 -8.577 8.708 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.460 -9.316 10.103 1.00 0.00 H new