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 2.950 2.306 -0.205 1.00 0.00 N ATOM 244 CA ILE A 169 4.150 1.475 -0.241 1.00 0.00 C ATOM 245 C ILE A 169 4.761 1.299 1.149 1.00 0.00 C ATOM 246 O ILE A 169 5.418 0.299 1.428 1.00 0.00 O ATOM 247 CB ILE A 169 5.202 2.093 -1.188 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.970 0.995 -1.926 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.161 3.008 -0.436 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.001 1.526 -2.898 1.00 0.00 C ATOM 0 HA ILE A 169 3.852 0.493 -0.610 1.00 0.00 H new ATOM 0 HB ILE A 169 4.673 2.701 -1.922 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.467 0.357 -1.195 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.261 0.368 -2.467 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.888 3.425 -1.133 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.600 3.817 0.032 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.682 2.437 0.332 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.506 0.692 -3.384 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.508 2.141 -3.651 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.732 2.129 -2.359 1.00 0.00 H new ATOM 262 N ILE A 170 4.559 2.298 1.991 1.00 0.00 N ATOM 263 CA ILE A 170 5.105 2.307 3.351 1.00 0.00 C ATOM 264 C ILE A 170 4.411 1.299 4.271 1.00 0.00 C ATOM 265 O ILE A 170 5.058 0.401 4.810 1.00 0.00 O ATOM 266 CB ILE A 170 5.005 3.713 3.978 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.790 4.724 3.140 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.516 3.703 5.414 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.150 6.094 3.089 1.00 0.00 C ATOM 0 H ILE A 170 4.014 3.128 1.758 1.00 0.00 H new ATOM 0 HA ILE A 170 6.152 2.017 3.258 1.00 0.00 H new ATOM 0 HB ILE A 170 3.956 4.008 3.992 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.797 4.817 3.547 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.891 4.341 2.124 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.436 4.705 5.836 1.00 0.00 H new ATOM 0 HG22 ILE A 170 4.919 3.011 6.008 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.559 3.386 5.427 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.761 6.758 2.478 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.154 6.014 2.654 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.074 6.498 4.099 1.00 0.00 H new ATOM 281 N LEU A 171 3.104 1.447 4.465 1.00 0.00 N ATOM 282 CA LEU A 171 2.374 0.531 5.336 1.00 0.00 C ATOM 283 C LEU A 171 2.410 -0.873 4.760 1.00 0.00 C ATOM 284 O LEU A 171 2.719 -1.841 5.452 1.00 0.00 O ATOM 285 CB LEU A 171 0.924 0.990 5.526 1.00 0.00 C ATOM 286 CG LEU A 171 -0.001 0.833 4.316 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.458 0.912 4.749 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.299 1.900 3.278 1.00 0.00 C ATOM 0 H LEU A 171 2.536 2.179 4.039 1.00 0.00 H new ATOM 0 HA LEU A 171 2.858 0.529 6.313 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.495 0.433 6.359 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.933 2.041 5.816 1.00 0.00 H new ATOM 0 HG LEU A 171 0.177 -0.145 3.869 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -2.103 0.799 3.878 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -1.669 0.116 5.463 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.647 1.878 5.217 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.367 1.775 2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.146 2.887 3.716 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.334 1.806 2.948 1.00 0.00 H new ATOM 300 N ASP A 172 2.111 -0.963 3.480 1.00 0.00 N ATOM 301 CA ASP A 172 2.118 -2.233 2.770 1.00 0.00 C ATOM 302 C ASP A 172 3.546 -2.732 2.542 1.00 0.00 C ATOM 303 O ASP A 172 3.747 -3.806 1.978 1.00 0.00 O ATOM 304 CB ASP A 172 1.392 -2.104 1.430 1.00 0.00 C ATOM 305 CG ASP A 172 0.011 -1.494 1.579 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.658 -1.784 2.593 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.401 -0.729 0.682 1.00 0.00 O ATOM 0 H ASP A 172 1.857 -0.163 2.901 1.00 0.00 H new ATOM 0 HA ASP A 172 1.594 -2.961 3.390 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.987 -1.489 0.755 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.304 -3.089 0.971 1.00 0.00 H new ATOM 312 N ALA A 173 4.539 -1.957 2.989 1.00 0.00 N ATOM 313 CA ALA A 173 5.929 -2.356 2.824 1.00 0.00 C ATOM 314 C ALA A 173 6.253 -3.491 3.788 1.00 0.00 C ATOM 315 O ALA A 173 6.502 -4.624 3.377 1.00 0.00 O ATOM 316 CB ALA A 173 6.868 -1.181 3.065 1.00 0.00 C ATOM 0 H ALA A 173 4.404 -1.063 3.461 1.00 0.00 H new ATOM 0 HA ALA A 173 6.072 -2.697 1.799 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.900 -1.507 2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.646 -0.386 2.353 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.731 -0.808 4.080 1.00 0.00 H new ATOM 322 N GLY A 174 6.218 -3.172 5.077 1.00 0.00 N ATOM 323 CA GLY A 174 6.478 -4.163 6.103 1.00 0.00 C ATOM 324 C GLY A 174 5.288 -4.338 7.032 1.00 0.00 C ATOM 325 O GLY A 174 5.263 -5.256 7.852 1.00 0.00 O ATOM 0 H GLY A 174 6.013 -2.238 5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.717 -5.118 5.634 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.351 -3.865 6.683 1.00 0.00 H new ATOM 329 N TYR A 175 4.301 -3.448 6.899 1.00 0.00 N ATOM 330 CA TYR A 175 3.095 -3.482 7.719 1.00 0.00 C ATOM 331 C TYR A 175 3.409 -3.125 9.167 1.00 0.00 C ATOM 332 O TYR A 175 2.908 -2.134 9.698 1.00 0.00 O ATOM 333 CB TYR A 175 2.429 -4.858 7.650 1.00 0.00 C ATOM 334 CG TYR A 175 1.165 -4.965 8.475 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.261 -3.911 8.536 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.878 -6.119 9.192 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.893 -4.005 9.291 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.274 -6.220 9.948 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.157 -5.161 9.994 1.00 0.00 C ATOM 340 OH TYR A 175 -2.305 -5.259 10.746 1.00 0.00 O ATOM 0 H TYR A 175 4.319 -2.687 6.220 1.00 0.00 H new ATOM 0 HA TYR A 175 2.403 -2.739 7.322 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.194 -5.086 6.610 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.139 -5.613 7.989 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.463 -3.004 7.985 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.566 -6.951 9.158 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.585 -3.176 9.330 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.482 -7.124 10.501 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.340 -6.138 11.177 1.00 0.00 H new ATOM 350 N PHE A 176 4.246 -3.936 9.797 1.00 0.00 N ATOM 351 CA PHE A 176 4.636 -3.708 11.182 1.00 0.00 C ATOM 352 C PHE A 176 6.018 -3.063 11.260 1.00 0.00 C ATOM 353 O PHE A 176 6.658 -3.070 12.311 1.00 0.00 O ATOM 354 CB PHE A 176 4.629 -5.026 11.959 1.00 0.00 C ATOM 355 CG PHE A 176 4.489 -4.847 13.444 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.237 -4.715 14.023 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.608 -4.809 14.259 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.104 -4.549 15.389 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.482 -4.645 15.626 1.00 0.00 C ATOM 360 CZ PHE A 176 4.229 -4.515 16.191 1.00 0.00 C ATOM 0 H PHE A 176 4.670 -4.760 9.370 1.00 0.00 H new ATOM 0 HA PHE A 176 3.912 -3.027 11.630 1.00 0.00 H new ATOM 0 HB2 PHE A 176 3.810 -5.647 11.597 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.553 -5.565 11.752 1.00 0.00 H new ATOM 0 HD1 PHE A 176 2.355 -4.742 13.400 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.590 -4.909 13.822 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.123 -4.446 15.829 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.362 -4.619 16.251 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.128 -4.387 17.259 1.00 0.00 H new