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 -78:sc= 0.0062 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.887 2.838 0.191 1.00 0.00 N ATOM 244 CA ILE A 169 3.615 1.606 -0.095 1.00 0.00 C ATOM 245 C ILE A 169 4.451 1.166 1.102 1.00 0.00 C ATOM 246 O ILE A 169 4.647 -0.024 1.337 1.00 0.00 O ATOM 247 CB ILE A 169 4.533 1.787 -1.323 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.664 0.470 -2.089 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.907 2.312 -0.917 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.888 0.653 -3.574 1.00 0.00 C ATOM 0 HA ILE A 169 2.876 0.834 -0.308 1.00 0.00 H new ATOM 0 HB ILE A 169 4.075 2.528 -1.978 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.493 -0.102 -1.673 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.761 -0.121 -1.936 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.529 2.428 -1.805 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.796 3.277 -0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.379 1.606 -0.233 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.972 -0.323 -4.052 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.047 1.197 -4.004 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.807 1.217 -3.737 1.00 0.00 H new ATOM 262 N ILE A 170 4.947 2.147 1.839 1.00 0.00 N ATOM 263 CA ILE A 170 5.782 1.892 3.009 1.00 0.00 C ATOM 264 C ILE A 170 4.983 1.234 4.128 1.00 0.00 C ATOM 265 O ILE A 170 5.501 0.385 4.854 1.00 0.00 O ATOM 266 CB ILE A 170 6.415 3.194 3.539 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.182 3.904 2.422 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.332 2.903 4.717 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.391 5.010 1.758 1.00 0.00 C ATOM 0 H ILE A 170 4.786 3.136 1.648 1.00 0.00 H new ATOM 0 HA ILE A 170 6.573 1.214 2.690 1.00 0.00 H new ATOM 0 HB ILE A 170 5.617 3.852 3.883 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.102 4.321 2.832 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.472 3.172 1.668 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.769 3.835 5.077 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.758 2.438 5.519 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.127 2.228 4.401 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.995 5.470 0.976 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.484 4.595 1.319 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.124 5.762 2.500 1.00 0.00 H new ATOM 281 N LEU A 171 3.715 1.608 4.258 1.00 0.00 N ATOM 282 CA LEU A 171 2.863 1.020 5.281 1.00 0.00 C ATOM 283 C LEU A 171 2.645 -0.452 4.967 1.00 0.00 C ATOM 284 O LEU A 171 3.022 -1.332 5.742 1.00 0.00 O ATOM 285 CB LEU A 171 1.517 1.748 5.348 1.00 0.00 C ATOM 286 CG LEU A 171 1.455 2.908 6.344 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.713 4.232 5.640 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.107 2.933 7.050 1.00 0.00 C ATOM 0 H LEU A 171 3.259 2.309 3.673 1.00 0.00 H new ATOM 0 HA LEU A 171 3.352 1.119 6.250 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.278 2.129 4.355 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.743 1.025 5.607 1.00 0.00 H new ATOM 0 HG LEU A 171 2.233 2.760 7.092 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.665 5.045 6.365 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.701 4.213 5.181 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.958 4.388 4.869 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.081 3.764 7.755 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.687 3.056 6.314 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.039 1.996 7.588 1.00 0.00 H new ATOM 300 N ASP A 172 2.055 -0.706 3.804 1.00 0.00 N ATOM 301 CA ASP A 172 1.800 -2.063 3.343 1.00 0.00 C ATOM 302 C ASP A 172 3.081 -2.724 2.826 1.00 0.00 C ATOM 303 O ASP A 172 3.042 -3.848 2.323 1.00 0.00 O ATOM 304 CB ASP A 172 0.732 -2.069 2.247 1.00 0.00 C ATOM 305 CG ASP A 172 0.983 -1.020 1.182 1.00 0.00 C ATOM 306 OD1 ASP A 172 2.071 -1.041 0.571 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.087 -0.179 0.960 1.00 0.00 O ATOM 0 H ASP A 172 1.742 0.019 3.159 1.00 0.00 H new ATOM 0 HA ASP A 172 1.437 -2.637 4.195 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.700 -3.054 1.781 1.00 0.00 H new ATOM 0 HB3 ASP A 172 -0.246 -1.898 2.697 1.00 0.00 H new ATOM 312 N ALA A 173 4.217 -2.033 2.952 1.00 0.00 N ATOM 313 CA ALA A 173 5.486 -2.581 2.495 1.00 0.00 C ATOM 314 C ALA A 173 5.921 -3.698 3.432 1.00 0.00 C ATOM 315 O ALA A 173 5.907 -4.874 3.067 1.00 0.00 O ATOM 316 CB ALA A 173 6.552 -1.497 2.438 1.00 0.00 C ATOM 0 H ALA A 173 4.279 -1.102 3.363 1.00 0.00 H new ATOM 0 HA ALA A 173 5.356 -2.981 1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.492 -1.929 2.094 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.238 -0.714 1.748 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.691 -1.070 3.431 1.00 0.00 H new ATOM 322 N GLY A 174 6.270 -3.320 4.654 1.00 0.00 N ATOM 323 CA GLY A 174 6.662 -4.295 5.650 1.00 0.00 C ATOM 324 C GLY A 174 5.546 -4.532 6.651 1.00 0.00 C ATOM 325 O GLY A 174 5.575 -5.497 7.413 1.00 0.00 O ATOM 0 H GLY A 174 6.288 -2.352 4.974 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.922 -5.234 5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.555 -3.949 6.171 1.00 0.00 H new ATOM 329 N TYR A 175 4.551 -3.641 6.636 1.00 0.00 N ATOM 330 CA TYR A 175 3.400 -3.735 7.528 1.00 0.00 C ATOM 331 C TYR A 175 3.775 -3.376 8.970 1.00 0.00 C ATOM 332 O TYR A 175 3.140 -2.521 9.587 1.00 0.00 O ATOM 333 CB TYR A 175 2.781 -5.143 7.454 1.00 0.00 C ATOM 334 CG TYR A 175 2.800 -5.913 8.758 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.934 -5.586 9.793 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.684 -6.968 8.951 1.00 0.00 C ATOM 337 CE1 TYR A 175 1.948 -6.285 10.984 1.00 0.00 C ATOM 338 CE2 TYR A 175 3.705 -7.672 10.140 1.00 0.00 C ATOM 339 CZ TYR A 175 2.835 -7.327 11.152 1.00 0.00 C ATOM 340 OH TYR A 175 2.852 -8.024 12.338 1.00 0.00 O ATOM 0 H TYR A 175 4.523 -2.839 6.007 1.00 0.00 H new ATOM 0 HA TYR A 175 2.657 -3.010 7.197 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.749 -5.054 7.116 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.315 -5.720 6.699 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.237 -4.771 9.664 1.00 0.00 H new ATOM 0 HD2 TYR A 175 4.365 -7.242 8.159 1.00 0.00 H new ATOM 0 HE1 TYR A 175 1.268 -6.017 11.779 1.00 0.00 H new ATOM 0 HE2 TYR A 175 4.399 -8.488 10.276 1.00 0.00 H new ATOM 0 HH TYR A 175 3.334 -7.505 13.016 1.00 0.00 H new ATOM 350 N PHE A 176 4.798 -4.037 9.508 1.00 0.00 N ATOM 351 CA PHE A 176 5.230 -3.784 10.878 1.00 0.00 C ATOM 352 C PHE A 176 6.356 -2.752 10.933 1.00 0.00 C ATOM 353 O PHE A 176 7.072 -2.660 11.930 1.00 0.00 O ATOM 354 CB PHE A 176 5.693 -5.087 11.533 1.00 0.00 C ATOM 355 CG PHE A 176 5.738 -5.022 13.032 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.593 -5.238 13.781 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.924 -4.746 13.693 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.630 -5.180 15.162 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.968 -4.686 15.073 1.00 0.00 C ATOM 360 CZ PHE A 176 5.819 -4.904 15.808 1.00 0.00 C ATOM 0 H PHE A 176 5.340 -4.748 9.018 1.00 0.00 H new ATOM 0 HA PHE A 176 4.376 -3.382 11.424 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.024 -5.893 11.232 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.685 -5.340 11.158 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.661 -5.454 13.281 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.825 -4.576 13.123 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.730 -5.350 15.735 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.899 -4.469 15.576 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.850 -4.859 16.887 1.00 0.00 H new