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 88:sc= 0.113 USER MOD ----------------------------------------------------------------- ATOM 243 N ILE A 169 2.416 2.312 -0.007 1.00 0.00 N ATOM 244 CA ILE A 169 3.262 1.230 -0.499 1.00 0.00 C ATOM 245 C ILE A 169 4.288 0.816 0.548 1.00 0.00 C ATOM 246 O ILE A 169 4.608 -0.361 0.688 1.00 0.00 O ATOM 247 CB ILE A 169 3.992 1.634 -1.799 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.291 0.396 -2.649 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.278 2.397 -1.499 1.00 0.00 C ATOM 250 CD1 ILE A 169 3.056 -0.393 -3.028 1.00 0.00 C ATOM 0 HA ILE A 169 2.607 0.385 -0.711 1.00 0.00 H new ATOM 0 HB ILE A 169 3.334 2.297 -2.361 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.807 0.706 -3.558 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.973 -0.254 -2.101 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.768 2.667 -2.435 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.042 3.302 -0.939 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.945 1.768 -0.909 1.00 0.00 H new ATOM 0 HD11 ILE A 169 3.345 -1.255 -3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 169 2.551 -0.734 -2.124 1.00 0.00 H new ATOM 0 HD13 ILE A 169 2.382 0.241 -3.604 1.00 0.00 H new ATOM 262 N ILE A 170 4.806 1.807 1.259 1.00 0.00 N ATOM 263 CA ILE A 170 5.821 1.585 2.289 1.00 0.00 C ATOM 264 C ILE A 170 5.228 0.958 3.547 1.00 0.00 C ATOM 265 O ILE A 170 5.744 -0.039 4.052 1.00 0.00 O ATOM 266 CB ILE A 170 6.533 2.897 2.675 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.778 3.765 1.438 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.846 2.596 3.384 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.536 3.056 0.337 1.00 0.00 C ATOM 0 H ILE A 170 4.539 2.784 1.142 1.00 0.00 H new ATOM 0 HA ILE A 170 6.545 0.895 1.856 1.00 0.00 H new ATOM 0 HB ILE A 170 5.888 3.451 3.357 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.819 4.103 1.047 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.333 4.655 1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.338 3.531 3.651 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.648 2.020 4.288 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.494 2.021 2.722 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.672 3.734 -0.506 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.511 2.742 0.710 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.973 2.181 0.012 1.00 0.00 H new ATOM 281 N LEU A 171 4.141 1.535 4.054 1.00 0.00 N ATOM 282 CA LEU A 171 3.504 0.997 5.249 1.00 0.00 C ATOM 283 C LEU A 171 2.961 -0.391 4.942 1.00 0.00 C ATOM 284 O LEU A 171 3.197 -1.346 5.678 1.00 0.00 O ATOM 285 CB LEU A 171 2.394 1.941 5.745 1.00 0.00 C ATOM 286 CG LEU A 171 0.979 1.683 5.207 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.338 0.502 5.922 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.119 2.929 5.367 1.00 0.00 C ATOM 0 H LEU A 171 3.690 2.362 3.662 1.00 0.00 H new ATOM 0 HA LEU A 171 4.238 0.916 6.051 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.360 1.885 6.833 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.675 2.962 5.487 1.00 0.00 H new ATOM 0 HG LEU A 171 1.053 1.442 4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.664 0.337 5.525 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.943 -0.391 5.764 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.275 0.713 6.989 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.882 2.732 4.982 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.056 3.194 6.422 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.566 3.753 4.812 1.00 0.00 H new ATOM 300 N ASP A 172 2.257 -0.485 3.825 1.00 0.00 N ATOM 301 CA ASP A 172 1.694 -1.747 3.368 1.00 0.00 C ATOM 302 C ASP A 172 2.775 -2.637 2.751 1.00 0.00 C ATOM 303 O ASP A 172 2.495 -3.760 2.332 1.00 0.00 O ATOM 304 CB ASP A 172 0.583 -1.494 2.348 1.00 0.00 C ATOM 305 CG ASP A 172 -0.484 -2.573 2.378 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.120 -3.767 2.328 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.680 -2.223 2.451 1.00 0.00 O ATOM 0 H ASP A 172 2.060 0.306 3.212 1.00 0.00 H new ATOM 0 HA ASP A 172 1.275 -2.262 4.232 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.123 -0.526 2.548 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.015 -1.442 1.349 1.00 0.00 H new ATOM 312 N ALA A 173 4.012 -2.136 2.699 1.00 0.00 N ATOM 313 CA ALA A 173 5.117 -2.901 2.135 1.00 0.00 C ATOM 314 C ALA A 173 5.506 -4.022 3.087 1.00 0.00 C ATOM 315 O ALA A 173 5.474 -5.200 2.726 1.00 0.00 O ATOM 316 CB ALA A 173 6.312 -1.995 1.859 1.00 0.00 C ATOM 0 H ALA A 173 4.268 -1.209 3.039 1.00 0.00 H new ATOM 0 HA ALA A 173 4.797 -3.336 1.188 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.126 -2.585 1.438 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.024 -1.218 1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.641 -1.534 2.790 1.00 0.00 H new ATOM 322 N GLY A 174 5.850 -3.648 4.313 1.00 0.00 N ATOM 323 CA GLY A 174 6.214 -4.630 5.315 1.00 0.00 C ATOM 324 C GLY A 174 5.224 -4.651 6.464 1.00 0.00 C ATOM 325 O GLY A 174 5.210 -5.587 7.263 1.00 0.00 O ATOM 0 H GLY A 174 5.883 -2.680 4.631 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.261 -5.618 4.857 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.211 -4.408 5.697 1.00 0.00 H new ATOM 329 N TYR A 175 4.395 -3.605 6.548 1.00 0.00 N ATOM 330 CA TYR A 175 3.392 -3.486 7.605 1.00 0.00 C ATOM 331 C TYR A 175 4.039 -3.258 8.970 1.00 0.00 C ATOM 332 O TYR A 175 3.354 -2.940 9.942 1.00 0.00 O ATOM 333 CB TYR A 175 2.512 -4.734 7.651 1.00 0.00 C ATOM 334 CG TYR A 175 1.199 -4.579 6.914 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.321 -3.549 7.228 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.841 -5.462 5.903 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.877 -3.404 6.555 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.355 -5.323 5.226 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.211 -4.293 5.555 1.00 0.00 C ATOM 340 OH TYR A 175 -2.403 -4.152 4.882 1.00 0.00 O ATOM 0 H TYR A 175 4.402 -2.825 5.891 1.00 0.00 H new ATOM 0 HA TYR A 175 2.774 -2.619 7.373 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.062 -5.572 7.223 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.307 -4.985 8.692 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.579 -2.851 8.010 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.508 -6.270 5.642 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.549 -2.598 6.811 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.619 -6.018 4.442 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.278 -3.552 4.117 1.00 0.00 H new ATOM 350 N PHE A 176 5.357 -3.408 9.039 1.00 0.00 N ATOM 351 CA PHE A 176 6.082 -3.205 10.284 1.00 0.00 C ATOM 352 C PHE A 176 6.561 -1.759 10.391 1.00 0.00 C ATOM 353 O PHE A 176 7.172 -1.371 11.386 1.00 0.00 O ATOM 354 CB PHE A 176 7.275 -4.159 10.370 1.00 0.00 C ATOM 355 CG PHE A 176 6.925 -5.502 10.947 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.249 -5.597 12.153 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.269 -6.667 10.281 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.926 -6.831 12.686 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.947 -7.903 10.808 1.00 0.00 C ATOM 360 CZ PHE A 176 6.275 -7.985 12.012 1.00 0.00 C ATOM 0 H PHE A 176 5.944 -3.669 8.247 1.00 0.00 H new ATOM 0 HA PHE A 176 5.406 -3.414 11.113 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.692 -4.298 9.373 1.00 0.00 H new ATOM 0 HB3 PHE A 176 8.054 -3.701 10.980 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.972 -4.697 12.682 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.795 -6.608 9.339 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.402 -6.893 13.628 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.220 -8.804 10.279 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.023 -8.950 12.426 1.00 0.00 H new