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 3.344 3.376 1.063 1.00 0.00 N ATOM 244 CA ILE A 169 4.096 2.264 0.482 1.00 0.00 C ATOM 245 C ILE A 169 4.743 1.423 1.569 1.00 0.00 C ATOM 246 O ILE A 169 4.765 0.195 1.506 1.00 0.00 O ATOM 247 CB ILE A 169 5.214 2.786 -0.451 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.701 1.671 -1.383 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.379 3.364 0.361 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.475 0.576 -0.679 1.00 0.00 C ATOM 0 HA ILE A 169 3.389 1.658 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 169 4.800 3.588 -1.063 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.840 1.229 -1.885 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.332 2.108 -2.157 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.152 3.724 -0.318 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.020 4.191 0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.794 2.588 1.005 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.785 -0.175 -1.405 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.356 1.003 -0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.842 0.111 0.076 1.00 0.00 H new ATOM 262 N ILE A 170 5.293 2.122 2.544 1.00 0.00 N ATOM 263 CA ILE A 170 5.989 1.518 3.655 1.00 0.00 C ATOM 264 C ILE A 170 5.038 0.751 4.560 1.00 0.00 C ATOM 265 O ILE A 170 5.366 -0.325 5.061 1.00 0.00 O ATOM 266 CB ILE A 170 6.701 2.596 4.466 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.679 3.575 5.028 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.735 3.314 3.611 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.290 4.797 5.678 1.00 0.00 C ATOM 0 H ILE A 170 5.266 3.141 2.583 1.00 0.00 H new ATOM 0 HA ILE A 170 6.716 0.814 3.250 1.00 0.00 H new ATOM 0 HB ILE A 170 7.227 2.128 5.298 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.018 3.896 4.223 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.060 3.057 5.761 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.232 4.079 4.207 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.473 2.596 3.253 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.241 3.782 2.759 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.497 5.444 6.053 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.928 4.488 6.506 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.885 5.340 4.944 1.00 0.00 H new ATOM 281 N LEU A 171 3.854 1.304 4.751 1.00 0.00 N ATOM 282 CA LEU A 171 2.849 0.650 5.585 1.00 0.00 C ATOM 283 C LEU A 171 2.510 -0.708 4.979 1.00 0.00 C ATOM 284 O LEU A 171 2.671 -1.743 5.620 1.00 0.00 O ATOM 285 CB LEU A 171 1.562 1.495 5.750 1.00 0.00 C ATOM 286 CG LEU A 171 1.412 2.754 4.875 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.493 3.777 5.192 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.408 2.396 3.395 1.00 0.00 C ATOM 0 H LEU A 171 3.562 2.194 4.347 1.00 0.00 H new ATOM 0 HA LEU A 171 3.272 0.531 6.583 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.708 0.847 5.553 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.495 1.802 6.794 1.00 0.00 H new ATOM 0 HG LEU A 171 0.449 3.208 5.109 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.361 4.654 4.559 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.420 4.071 6.239 1.00 0.00 H new ATOM 0 HD13 LEU A 171 3.474 3.340 5.006 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.301 3.304 2.801 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.345 1.903 3.137 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.575 1.725 3.185 1.00 0.00 H new ATOM 300 N ASP A 172 2.073 -0.693 3.729 1.00 0.00 N ATOM 301 CA ASP A 172 1.745 -1.912 3.009 1.00 0.00 C ATOM 302 C ASP A 172 3.015 -2.622 2.533 1.00 0.00 C ATOM 303 O ASP A 172 2.944 -3.701 1.945 1.00 0.00 O ATOM 304 CB ASP A 172 0.841 -1.600 1.814 1.00 0.00 C ATOM 305 CG ASP A 172 -0.326 -2.562 1.706 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.124 -3.683 1.194 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.440 -2.195 2.133 1.00 0.00 O ATOM 0 H ASP A 172 1.936 0.161 3.188 1.00 0.00 H new ATOM 0 HA ASP A 172 1.213 -2.575 3.692 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.462 -0.582 1.904 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.428 -1.641 0.897 1.00 0.00 H new ATOM 312 N ALA A 173 4.178 -2.014 2.789 1.00 0.00 N ATOM 313 CA ALA A 173 5.445 -2.603 2.378 1.00 0.00 C ATOM 314 C ALA A 173 5.777 -3.798 3.261 1.00 0.00 C ATOM 315 O ALA A 173 5.770 -4.943 2.809 1.00 0.00 O ATOM 316 CB ALA A 173 6.567 -1.579 2.449 1.00 0.00 C ATOM 0 H ALA A 173 4.263 -1.121 3.275 1.00 0.00 H new ATOM 0 HA ALA A 173 5.347 -2.936 1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.503 -2.043 2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.339 -0.743 1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.665 -1.217 3.472 1.00 0.00 H new ATOM 322 N GLY A 174 6.046 -3.518 4.529 1.00 0.00 N ATOM 323 CA GLY A 174 6.355 -4.568 5.479 1.00 0.00 C ATOM 324 C GLY A 174 5.233 -4.766 6.483 1.00 0.00 C ATOM 325 O GLY A 174 5.174 -5.789 7.165 1.00 0.00 O ATOM 0 H GLY A 174 6.056 -2.575 4.919 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.534 -5.501 4.945 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.276 -4.321 6.007 1.00 0.00 H new ATOM 329 N TYR A 175 4.340 -3.776 6.569 1.00 0.00 N ATOM 330 CA TYR A 175 3.203 -3.822 7.488 1.00 0.00 C ATOM 331 C TYR A 175 3.621 -3.512 8.928 1.00 0.00 C ATOM 332 O TYR A 175 2.770 -3.275 9.787 1.00 0.00 O ATOM 333 CB TYR A 175 2.519 -5.191 7.430 1.00 0.00 C ATOM 334 CG TYR A 175 1.009 -5.112 7.422 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.304 -4.823 8.583 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.290 -5.326 6.253 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.076 -4.748 8.580 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.091 -5.252 6.241 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.768 -4.963 7.407 1.00 0.00 C ATOM 340 OH TYR A 175 -3.142 -4.889 7.400 1.00 0.00 O ATOM 0 H TYR A 175 4.385 -2.926 6.007 1.00 0.00 H new ATOM 0 HA TYR A 175 2.500 -3.053 7.168 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.852 -5.717 6.535 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.839 -5.785 8.286 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.843 -4.654 9.503 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.818 -5.554 5.339 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.609 -4.522 9.492 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.636 -5.420 5.324 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.474 -5.065 6.495 1.00 0.00 H new ATOM 350 N PHE A 176 4.926 -3.515 9.191 1.00 0.00 N ATOM 351 CA PHE A 176 5.435 -3.233 10.530 1.00 0.00 C ATOM 352 C PHE A 176 6.371 -2.023 10.526 1.00 0.00 C ATOM 353 O PHE A 176 6.719 -1.497 11.584 1.00 0.00 O ATOM 354 CB PHE A 176 6.172 -4.454 11.081 1.00 0.00 C ATOM 355 CG PHE A 176 5.281 -5.408 11.825 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.372 -4.940 12.760 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.353 -6.770 11.588 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.550 -5.816 13.445 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.535 -7.651 12.269 1.00 0.00 C ATOM 360 CZ PHE A 176 3.632 -7.174 13.199 1.00 0.00 C ATOM 0 H PHE A 176 5.648 -3.709 8.497 1.00 0.00 H new ATOM 0 HA PHE A 176 4.583 -3.003 11.170 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.649 -4.983 10.256 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.967 -4.118 11.746 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.305 -3.880 12.956 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.057 -7.149 10.862 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.845 -5.440 14.171 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.602 -8.711 12.074 1.00 0.00 H new ATOM 0 HZ PHE A 176 2.991 -7.860 13.733 1.00 0.00 H new