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 2.209 1.644 -0.475 1.00 0.00 N ATOM 244 CA ILE A 169 3.489 1.003 -0.759 1.00 0.00 C ATOM 245 C ILE A 169 4.382 0.931 0.473 1.00 0.00 C ATOM 246 O ILE A 169 5.044 -0.072 0.721 1.00 0.00 O ATOM 247 CB ILE A 169 4.248 1.763 -1.870 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.311 0.861 -2.501 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.882 3.045 -1.328 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.356 0.948 -4.011 1.00 0.00 C ATOM 0 HA ILE A 169 3.259 -0.011 -1.085 1.00 0.00 H new ATOM 0 HB ILE A 169 3.529 2.046 -2.639 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.288 1.129 -2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.119 -0.172 -2.210 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.409 3.558 -2.132 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.103 3.696 -0.931 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.586 2.795 -0.534 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.132 0.283 -4.391 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.391 0.651 -4.421 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.578 1.972 -4.310 1.00 0.00 H new ATOM 262 N ILE A 170 4.429 2.037 1.199 1.00 0.00 N ATOM 263 CA ILE A 170 5.279 2.171 2.374 1.00 0.00 C ATOM 264 C ILE A 170 4.749 1.438 3.608 1.00 0.00 C ATOM 265 O ILE A 170 5.470 0.639 4.208 1.00 0.00 O ATOM 266 CB ILE A 170 5.505 3.653 2.702 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.166 4.329 2.983 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.242 4.334 1.555 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.122 5.807 2.642 1.00 0.00 C ATOM 0 H ILE A 170 3.878 2.870 0.990 1.00 0.00 H new ATOM 0 HA ILE A 170 6.225 1.694 2.116 1.00 0.00 H new ATOM 0 HB ILE A 170 6.123 3.740 3.596 1.00 0.00 H new ATOM 0 HG12 ILE A 170 3.389 3.816 2.417 1.00 0.00 H new ATOM 0 HG13 ILE A 170 3.926 4.206 4.039 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.398 5.385 1.796 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.206 3.849 1.404 1.00 0.00 H new ATOM 0 HG23 ILE A 170 5.649 4.255 0.644 1.00 0.00 H new ATOM 0 HD11 ILE A 170 3.134 6.205 2.874 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.873 6.338 3.227 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.327 5.942 1.580 1.00 0.00 H new ATOM 281 N LEU A 171 3.506 1.701 4.002 1.00 0.00 N ATOM 282 CA LEU A 171 2.945 1.037 5.175 1.00 0.00 C ATOM 283 C LEU A 171 2.778 -0.447 4.903 1.00 0.00 C ATOM 284 O LEU A 171 3.209 -1.294 5.685 1.00 0.00 O ATOM 285 CB LEU A 171 1.608 1.668 5.579 1.00 0.00 C ATOM 286 CG LEU A 171 0.412 1.370 4.669 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.891 1.659 5.399 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.499 2.192 3.394 1.00 0.00 C ATOM 0 H LEU A 171 2.878 2.356 3.537 1.00 0.00 H new ATOM 0 HA LEU A 171 3.637 1.166 6.007 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.363 1.333 6.587 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.741 2.749 5.626 1.00 0.00 H new ATOM 0 HG LEU A 171 0.433 0.314 4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.732 1.443 4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.956 1.033 6.289 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.919 2.709 5.691 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.358 1.969 2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.499 3.253 3.644 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.419 1.945 2.864 1.00 0.00 H new ATOM 300 N ASP A 172 2.164 -0.746 3.772 1.00 0.00 N ATOM 301 CA ASP A 172 1.941 -2.122 3.349 1.00 0.00 C ATOM 302 C ASP A 172 3.236 -2.768 2.853 1.00 0.00 C ATOM 303 O ASP A 172 3.231 -3.924 2.429 1.00 0.00 O ATOM 304 CB ASP A 172 0.875 -2.176 2.254 1.00 0.00 C ATOM 305 CG ASP A 172 -0.151 -3.264 2.504 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.083 -3.028 3.301 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.022 -4.351 1.902 1.00 0.00 O ATOM 0 H ASP A 172 1.806 -0.047 3.121 1.00 0.00 H new ATOM 0 HA ASP A 172 1.592 -2.684 4.215 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.371 -1.211 2.193 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.355 -2.347 1.290 1.00 0.00 H new ATOM 312 N ALA A 173 4.347 -2.030 2.913 1.00 0.00 N ATOM 313 CA ALA A 173 5.628 -2.563 2.474 1.00 0.00 C ATOM 314 C ALA A 173 6.129 -3.583 3.484 1.00 0.00 C ATOM 315 O ALA A 173 6.406 -4.734 3.147 1.00 0.00 O ATOM 316 CB ALA A 173 6.650 -1.446 2.304 1.00 0.00 C ATOM 0 H ALA A 173 4.381 -1.071 3.259 1.00 0.00 H new ATOM 0 HA ALA A 173 5.492 -3.048 1.507 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.600 -1.869 1.975 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.292 -0.735 1.559 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.791 -0.934 3.256 1.00 0.00 H new ATOM 322 N GLY A 174 6.212 -3.148 4.736 1.00 0.00 N ATOM 323 CA GLY A 174 6.645 -4.019 5.808 1.00 0.00 C ATOM 324 C GLY A 174 5.516 -4.309 6.780 1.00 0.00 C ATOM 325 O GLY A 174 5.571 -5.277 7.540 1.00 0.00 O ATOM 0 H GLY A 174 5.984 -2.198 5.028 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.016 -4.955 5.390 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.476 -3.556 6.341 1.00 0.00 H new ATOM 329 N TYR A 175 4.484 -3.463 6.750 1.00 0.00 N ATOM 330 CA TYR A 175 3.321 -3.612 7.622 1.00 0.00 C ATOM 331 C TYR A 175 3.673 -3.306 9.077 1.00 0.00 C ATOM 332 O TYR A 175 3.057 -2.441 9.700 1.00 0.00 O ATOM 333 CB TYR A 175 2.740 -5.027 7.512 1.00 0.00 C ATOM 334 CG TYR A 175 1.331 -5.163 8.061 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.670 -4.083 8.639 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.663 -6.381 8.000 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.612 -4.214 9.137 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.620 -6.518 8.495 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.253 -5.432 9.063 1.00 0.00 C ATOM 340 OH TYR A 175 -2.529 -5.565 9.558 1.00 0.00 O ATOM 0 H TYR A 175 4.432 -2.660 6.123 1.00 0.00 H new ATOM 0 HA TYR A 175 2.571 -2.893 7.293 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.741 -5.328 6.464 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.394 -5.719 8.043 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.168 -3.126 8.699 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.155 -7.235 7.558 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.110 -3.365 9.582 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.125 -7.471 8.437 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.836 -6.486 9.427 1.00 0.00 H new ATOM 350 N PHE A 176 4.661 -4.016 9.612 1.00 0.00 N ATOM 351 CA PHE A 176 5.088 -3.809 10.993 1.00 0.00 C ATOM 352 C PHE A 176 6.239 -2.804 11.063 1.00 0.00 C ATOM 353 O PHE A 176 6.760 -2.520 12.142 1.00 0.00 O ATOM 354 CB PHE A 176 5.512 -5.141 11.619 1.00 0.00 C ATOM 355 CG PHE A 176 6.061 -5.008 13.012 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.214 -4.810 14.090 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.426 -5.083 13.241 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.718 -4.688 15.371 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.935 -4.962 14.520 1.00 0.00 C ATOM 360 CZ PHE A 176 7.080 -4.763 15.586 1.00 0.00 C ATOM 0 H PHE A 176 5.180 -4.738 9.113 1.00 0.00 H new ATOM 0 HA PHE A 176 4.246 -3.404 11.554 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.653 -5.812 11.639 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.266 -5.607 10.984 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.148 -4.750 13.928 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.099 -5.238 12.411 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.047 -4.534 16.203 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.000 -5.023 14.686 1.00 0.00 H new ATOM 0 HZ PHE A 176 7.476 -4.666 16.586 1.00 0.00 H new