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 2.792 2.180 -0.292 1.00 0.00 N ATOM 244 CA ILE A 169 3.820 1.146 -0.324 1.00 0.00 C ATOM 245 C ILE A 169 4.474 0.946 1.041 1.00 0.00 C ATOM 246 O ILE A 169 4.764 -0.178 1.438 1.00 0.00 O ATOM 247 CB ILE A 169 4.907 1.489 -1.366 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.546 0.211 -1.912 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.969 2.412 -0.776 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.502 0.456 -3.059 1.00 0.00 C ATOM 0 HA ILE A 169 3.324 0.217 -0.604 1.00 0.00 H new ATOM 0 HB ILE A 169 4.428 2.018 -2.190 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.080 -0.292 -1.106 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.759 -0.466 -2.244 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.720 2.635 -1.534 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.502 3.339 -0.445 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.445 1.922 0.073 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.917 -0.494 -3.396 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.968 0.931 -3.882 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.310 1.108 -2.726 1.00 0.00 H new ATOM 262 N ILE A 170 4.723 2.047 1.737 1.00 0.00 N ATOM 263 CA ILE A 170 5.370 2.002 3.049 1.00 0.00 C ATOM 264 C ILE A 170 4.452 1.416 4.121 1.00 0.00 C ATOM 265 O ILE A 170 4.883 0.602 4.938 1.00 0.00 O ATOM 266 CB ILE A 170 5.824 3.404 3.497 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.590 4.103 2.370 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.683 3.308 4.750 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.812 5.226 1.717 1.00 0.00 C ATOM 0 H ILE A 170 4.487 2.986 1.417 1.00 0.00 H new ATOM 0 HA ILE A 170 6.239 1.354 2.938 1.00 0.00 H new ATOM 0 HB ILE A 170 4.940 3.998 3.731 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.523 4.502 2.768 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.856 3.367 1.611 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.996 4.307 5.054 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.106 2.849 5.552 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.563 2.700 4.542 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.415 5.676 0.928 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.891 4.830 1.289 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.569 5.982 2.463 1.00 0.00 H new ATOM 281 N LEU A 171 3.190 1.829 4.113 1.00 0.00 N ATOM 282 CA LEU A 171 2.214 1.339 5.088 1.00 0.00 C ATOM 283 C LEU A 171 1.876 -0.130 4.861 1.00 0.00 C ATOM 284 O LEU A 171 1.115 -0.729 5.619 1.00 0.00 O ATOM 285 CB LEU A 171 0.941 2.162 5.003 1.00 0.00 C ATOM 286 CG LEU A 171 0.955 3.470 5.801 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.939 4.670 4.866 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.225 3.524 6.760 1.00 0.00 C ATOM 0 H LEU A 171 2.815 2.502 3.444 1.00 0.00 H new ATOM 0 HA LEU A 171 2.661 1.438 6.077 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.748 2.396 3.956 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.108 1.551 5.352 1.00 0.00 H new ATOM 0 HG LEU A 171 1.875 3.504 6.385 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.949 5.589 5.453 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.818 4.641 4.222 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.038 4.641 4.253 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.198 4.460 7.318 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.156 3.465 6.196 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.168 2.686 7.455 1.00 0.00 H new ATOM 300 N ASP A 172 2.448 -0.699 3.817 1.00 0.00 N ATOM 301 CA ASP A 172 2.218 -2.093 3.479 1.00 0.00 C ATOM 302 C ASP A 172 3.479 -2.709 2.881 1.00 0.00 C ATOM 303 O ASP A 172 3.435 -3.776 2.270 1.00 0.00 O ATOM 304 CB ASP A 172 1.056 -2.219 2.492 1.00 0.00 C ATOM 305 CG ASP A 172 -0.252 -1.720 3.073 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.369 -0.500 3.312 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.161 -2.550 3.289 1.00 0.00 O ATOM 0 H ASP A 172 3.081 -0.213 3.182 1.00 0.00 H new ATOM 0 HA ASP A 172 1.962 -2.630 4.392 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.288 -1.655 1.588 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.945 -3.262 2.197 1.00 0.00 H new ATOM 312 N ALA A 173 4.613 -2.040 3.096 1.00 0.00 N ATOM 313 CA ALA A 173 5.893 -2.533 2.618 1.00 0.00 C ATOM 314 C ALA A 173 6.404 -3.586 3.585 1.00 0.00 C ATOM 315 O ALA A 173 6.947 -4.616 3.185 1.00 0.00 O ATOM 316 CB ALA A 173 6.896 -1.398 2.489 1.00 0.00 C ATOM 0 H ALA A 173 4.664 -1.154 3.600 1.00 0.00 H new ATOM 0 HA ALA A 173 5.764 -2.973 1.629 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.847 -1.792 2.130 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.519 -0.658 1.783 1.00 0.00 H new ATOM 0 HB3 ALA A 173 7.042 -0.929 3.462 1.00 0.00 H new ATOM 322 N GLY A 174 6.202 -3.311 4.870 1.00 0.00 N ATOM 323 CA GLY A 174 6.617 -4.232 5.909 1.00 0.00 C ATOM 324 C GLY A 174 5.539 -4.424 6.962 1.00 0.00 C ATOM 325 O GLY A 174 5.751 -5.131 7.945 1.00 0.00 O ATOM 0 H GLY A 174 5.755 -2.460 5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.863 -5.195 5.462 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.525 -3.859 6.383 1.00 0.00 H new ATOM 329 N TYR A 175 4.380 -3.792 6.738 1.00 0.00 N ATOM 330 CA TYR A 175 3.228 -3.862 7.636 1.00 0.00 C ATOM 331 C TYR A 175 3.584 -3.453 9.060 1.00 0.00 C ATOM 332 O TYR A 175 3.041 -2.485 9.591 1.00 0.00 O ATOM 333 CB TYR A 175 2.586 -5.256 7.619 1.00 0.00 C ATOM 334 CG TYR A 175 3.479 -6.362 7.097 1.00 0.00 C ATOM 335 CD1 TYR A 175 3.744 -6.480 5.739 1.00 0.00 C ATOM 336 CD2 TYR A 175 4.054 -7.285 7.961 1.00 0.00 C ATOM 337 CE1 TYR A 175 4.558 -7.487 5.256 1.00 0.00 C ATOM 338 CE2 TYR A 175 4.869 -8.294 7.486 1.00 0.00 C ATOM 339 CZ TYR A 175 5.119 -8.392 6.132 1.00 0.00 C ATOM 340 OH TYR A 175 5.929 -9.395 5.655 1.00 0.00 O ATOM 0 H TYR A 175 4.217 -3.211 5.916 1.00 0.00 H new ATOM 0 HA TYR A 175 2.497 -3.145 7.261 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.274 -5.509 8.632 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.684 -5.218 7.008 1.00 0.00 H new ATOM 0 HD1 TYR A 175 3.307 -5.773 5.049 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.861 -7.213 9.021 1.00 0.00 H new ATOM 0 HE1 TYR A 175 4.754 -7.565 4.197 1.00 0.00 H new ATOM 0 HE2 TYR A 175 5.309 -9.003 8.171 1.00 0.00 H new ATOM 0 HH TYR A 175 6.243 -9.945 6.403 1.00 0.00 H new ATOM 350 N PHE A 176 4.490 -4.192 9.669 1.00 0.00 N ATOM 351 CA PHE A 176 4.918 -3.908 11.032 1.00 0.00 C ATOM 352 C PHE A 176 6.209 -3.095 11.043 1.00 0.00 C ATOM 353 O PHE A 176 6.956 -3.112 12.021 1.00 0.00 O ATOM 354 CB PHE A 176 5.116 -5.215 11.801 1.00 0.00 C ATOM 355 CG PHE A 176 3.832 -5.814 12.299 1.00 0.00 C ATOM 356 CD1 PHE A 176 2.902 -5.035 12.969 1.00 0.00 C ATOM 357 CD2 PHE A 176 3.553 -7.156 12.093 1.00 0.00 C ATOM 358 CE1 PHE A 176 1.718 -5.584 13.425 1.00 0.00 C ATOM 359 CE2 PHE A 176 2.372 -7.711 12.549 1.00 0.00 C ATOM 360 CZ PHE A 176 1.453 -6.923 13.215 1.00 0.00 C ATOM 0 H PHE A 176 4.948 -4.998 9.243 1.00 0.00 H new ATOM 0 HA PHE A 176 4.140 -3.319 11.518 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.618 -5.935 11.155 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.776 -5.033 12.649 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.104 -3.987 13.137 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.267 -7.775 11.570 1.00 0.00 H new ATOM 0 HE1 PHE A 176 1.001 -4.966 13.945 1.00 0.00 H new ATOM 0 HE2 PHE A 176 2.168 -8.759 12.385 1.00 0.00 H new ATOM 0 HZ PHE A 176 0.529 -7.354 13.571 1.00 0.00 H new