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 2.367 1.464 0.151 1.00 0.00 N ATOM 244 CA ILE A 169 3.811 1.258 -0.028 1.00 0.00 C ATOM 245 C ILE A 169 4.558 1.397 1.300 1.00 0.00 C ATOM 246 O ILE A 169 5.479 0.635 1.582 1.00 0.00 O ATOM 247 CB ILE A 169 4.426 2.223 -1.083 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.429 1.460 -1.961 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.093 3.429 -0.421 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.454 2.343 -2.645 1.00 0.00 C ATOM 0 HA ILE A 169 3.930 0.241 -0.401 1.00 0.00 H new ATOM 0 HB ILE A 169 3.619 2.604 -1.709 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.950 0.728 -1.345 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.880 0.904 -2.721 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.511 4.080 -1.189 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.354 3.980 0.160 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.891 3.087 0.238 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.123 1.726 -3.245 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.945 3.059 -3.290 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.032 2.880 -1.893 1.00 0.00 H new ATOM 262 N ILE A 170 4.145 2.366 2.110 1.00 0.00 N ATOM 263 CA ILE A 170 4.760 2.602 3.411 1.00 0.00 C ATOM 264 C ILE A 170 4.259 1.587 4.430 1.00 0.00 C ATOM 265 O ILE A 170 5.042 0.864 5.041 1.00 0.00 O ATOM 266 CB ILE A 170 4.467 4.023 3.931 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.655 5.052 2.814 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.366 4.349 5.114 1.00 0.00 C ATOM 269 CD1 ILE A 170 3.369 5.411 2.100 1.00 0.00 C ATOM 0 H ILE A 170 3.382 3.004 1.886 1.00 0.00 H new ATOM 0 HA ILE A 170 5.837 2.495 3.280 1.00 0.00 H new ATOM 0 HB ILE A 170 3.430 4.063 4.263 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.092 5.957 3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.368 4.662 2.088 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.148 5.356 5.470 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.186 3.633 5.916 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.410 4.292 4.804 1.00 0.00 H new ATOM 0 HD11 ILE A 170 3.578 6.145 1.321 1.00 0.00 H new ATOM 0 HD12 ILE A 170 2.941 4.516 1.649 1.00 0.00 H new ATOM 0 HD13 ILE A 170 2.661 5.831 2.814 1.00 0.00 H new ATOM 281 N LEU A 171 2.941 1.529 4.592 1.00 0.00 N ATOM 282 CA LEU A 171 2.332 0.586 5.519 1.00 0.00 C ATOM 283 C LEU A 171 2.532 -0.832 5.002 1.00 0.00 C ATOM 284 O LEU A 171 2.914 -1.735 5.746 1.00 0.00 O ATOM 285 CB LEU A 171 0.838 0.879 5.679 1.00 0.00 C ATOM 286 CG LEU A 171 0.503 2.158 6.447 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.131 2.129 7.832 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.971 3.382 5.674 1.00 0.00 C ATOM 0 H LEU A 171 2.277 2.122 4.094 1.00 0.00 H new ATOM 0 HA LEU A 171 2.809 0.689 6.494 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.388 0.941 4.688 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.371 0.036 6.188 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.579 2.217 6.562 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.882 3.047 8.364 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.748 1.273 8.387 1.00 0.00 H new ATOM 0 HD13 LEU A 171 2.214 2.046 7.739 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.724 4.283 6.235 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.050 3.329 5.528 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.475 3.412 4.704 1.00 0.00 H new ATOM 300 N ASP A 172 2.284 -1.005 3.708 1.00 0.00 N ATOM 301 CA ASP A 172 2.443 -2.295 3.054 1.00 0.00 C ATOM 302 C ASP A 172 3.920 -2.641 2.858 1.00 0.00 C ATOM 303 O ASP A 172 4.247 -3.705 2.334 1.00 0.00 O ATOM 304 CB ASP A 172 1.728 -2.293 1.701 1.00 0.00 C ATOM 305 CG ASP A 172 0.220 -2.219 1.847 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.251 -1.661 2.860 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.488 -2.718 0.947 1.00 0.00 O ATOM 0 H ASP A 172 1.969 -0.259 3.088 1.00 0.00 H new ATOM 0 HA ASP A 172 1.997 -3.053 3.698 1.00 0.00 H new ATOM 0 HB2 ASP A 172 2.076 -1.446 1.110 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.994 -3.196 1.151 1.00 0.00 H new ATOM 312 N ALA A 173 4.814 -1.745 3.283 1.00 0.00 N ATOM 313 CA ALA A 173 6.243 -1.986 3.146 1.00 0.00 C ATOM 314 C ALA A 173 6.689 -3.038 4.154 1.00 0.00 C ATOM 315 O ALA A 173 7.412 -3.976 3.821 1.00 0.00 O ATOM 316 CB ALA A 173 7.030 -0.697 3.343 1.00 0.00 C ATOM 0 H ALA A 173 4.572 -0.856 3.720 1.00 0.00 H new ATOM 0 HA ALA A 173 6.439 -2.352 2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 173 8.095 -0.901 3.236 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.724 0.034 2.595 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.835 -0.300 4.339 1.00 0.00 H new ATOM 322 N GLY A 174 6.226 -2.872 5.387 1.00 0.00 N ATOM 323 CA GLY A 174 6.550 -3.807 6.449 1.00 0.00 C ATOM 324 C GLY A 174 5.296 -4.321 7.131 1.00 0.00 C ATOM 325 O GLY A 174 5.270 -5.436 7.651 1.00 0.00 O ATOM 0 H GLY A 174 5.626 -2.098 5.673 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.114 -4.645 6.039 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.192 -3.319 7.183 1.00 0.00 H new ATOM 329 N TYR A 175 4.251 -3.493 7.115 1.00 0.00 N ATOM 330 CA TYR A 175 2.963 -3.828 7.714 1.00 0.00 C ATOM 331 C TYR A 175 2.972 -3.656 9.232 1.00 0.00 C ATOM 332 O TYR A 175 1.916 -3.645 9.864 1.00 0.00 O ATOM 333 CB TYR A 175 2.545 -5.253 7.350 1.00 0.00 C ATOM 334 CG TYR A 175 1.090 -5.549 7.643 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.107 -5.310 6.691 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.702 -6.066 8.872 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.222 -5.580 6.957 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.626 -6.338 9.144 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.583 -6.093 8.183 1.00 0.00 C ATOM 340 OH TYR A 175 -2.905 -6.362 8.452 1.00 0.00 O ATOM 0 H TYR A 175 4.276 -2.569 6.684 1.00 0.00 H new ATOM 0 HA TYR A 175 2.234 -3.129 7.305 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.735 -5.419 6.290 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.169 -5.958 7.900 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.386 -4.907 5.728 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.449 -6.259 9.627 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.975 -5.389 6.206 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.912 -6.740 10.105 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.988 -6.720 9.360 1.00 0.00 H new ATOM 350 N PHE A 176 4.155 -3.495 9.816 1.00 0.00 N ATOM 351 CA PHE A 176 4.269 -3.294 11.254 1.00 0.00 C ATOM 352 C PHE A 176 4.357 -1.800 11.546 1.00 0.00 C ATOM 353 O PHE A 176 5.096 -1.360 12.427 1.00 0.00 O ATOM 354 CB PHE A 176 5.496 -4.031 11.811 1.00 0.00 C ATOM 355 CG PHE A 176 6.806 -3.347 11.526 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.365 -3.387 10.259 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.478 -2.667 12.530 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.568 -2.760 9.998 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.682 -2.038 12.274 1.00 0.00 C ATOM 360 CZ PHE A 176 9.227 -2.084 11.007 1.00 0.00 C ATOM 0 H PHE A 176 5.045 -3.500 9.317 1.00 0.00 H new ATOM 0 HA PHE A 176 3.387 -3.704 11.745 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.382 -4.140 12.890 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.524 -5.036 11.391 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.855 -3.914 9.467 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.056 -2.628 13.523 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.993 -2.798 9.006 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.196 -1.511 13.065 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.167 -1.592 10.804 1.00 0.00 H new