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 2.586 2.622 0.202 1.00 0.00 N ATOM 244 CA ILE A 169 3.241 1.385 -0.211 1.00 0.00 C ATOM 245 C ILE A 169 4.270 0.935 0.817 1.00 0.00 C ATOM 246 O ILE A 169 4.498 -0.259 1.002 1.00 0.00 O ATOM 247 CB ILE A 169 3.959 1.553 -1.562 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.738 2.866 -1.581 1.00 0.00 C ATOM 249 CG2 ILE A 169 2.961 1.502 -2.708 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.820 2.918 -2.638 1.00 0.00 C ATOM 0 HA ILE A 169 2.455 0.635 -0.302 1.00 0.00 H new ATOM 0 HB ILE A 169 4.662 0.730 -1.690 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.042 3.688 -1.746 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.191 3.023 -0.602 1.00 0.00 H new ATOM 0 HG21 ILE A 169 3.488 1.623 -3.655 1.00 0.00 H new ATOM 0 HG22 ILE A 169 2.446 0.542 -2.699 1.00 0.00 H new ATOM 0 HG23 ILE A 169 2.233 2.305 -2.593 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.329 3.880 -2.590 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.539 2.118 -2.462 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.372 2.793 -3.624 1.00 0.00 H new ATOM 262 N ILE A 170 4.897 1.905 1.467 1.00 0.00 N ATOM 263 CA ILE A 170 5.922 1.635 2.467 1.00 0.00 C ATOM 264 C ILE A 170 5.319 1.023 3.727 1.00 0.00 C ATOM 265 O ILE A 170 5.855 0.059 4.274 1.00 0.00 O ATOM 266 CB ILE A 170 6.686 2.923 2.829 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.300 3.544 1.570 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.765 2.637 3.867 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.649 4.848 1.161 1.00 0.00 C ATOM 0 H ILE A 170 4.711 2.897 1.318 1.00 0.00 H new ATOM 0 HA ILE A 170 6.619 0.918 2.033 1.00 0.00 H new ATOM 0 HB ILE A 170 5.982 3.634 3.261 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.363 3.715 1.740 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.220 2.833 0.748 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.292 3.560 4.108 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.304 2.236 4.770 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.471 1.910 3.467 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.134 5.231 0.263 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.591 4.679 0.959 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.753 5.575 1.967 1.00 0.00 H new ATOM 281 N LEU A 171 4.195 1.567 4.175 1.00 0.00 N ATOM 282 CA LEU A 171 3.525 1.039 5.357 1.00 0.00 C ATOM 283 C LEU A 171 3.012 -0.364 5.049 1.00 0.00 C ATOM 284 O LEU A 171 3.304 -1.322 5.765 1.00 0.00 O ATOM 285 CB LEU A 171 2.379 1.973 5.779 1.00 0.00 C ATOM 286 CG LEU A 171 1.047 1.294 6.118 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.203 0.370 7.317 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.026 2.340 6.381 1.00 0.00 C ATOM 0 H LEU A 171 3.731 2.366 3.743 1.00 0.00 H new ATOM 0 HA LEU A 171 4.226 0.983 6.189 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.704 2.544 6.649 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.205 2.688 4.975 1.00 0.00 H new ATOM 0 HG LEU A 171 0.740 0.690 5.264 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.246 -0.101 7.540 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.942 -0.399 7.090 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.533 0.947 8.181 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.967 1.844 6.620 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.276 2.969 7.219 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.157 2.958 5.493 1.00 0.00 H new ATOM 300 N ASP A 172 2.267 -0.468 3.955 1.00 0.00 N ATOM 301 CA ASP A 172 1.722 -1.738 3.502 1.00 0.00 C ATOM 302 C ASP A 172 2.806 -2.606 2.856 1.00 0.00 C ATOM 303 O ASP A 172 2.531 -3.720 2.412 1.00 0.00 O ATOM 304 CB ASP A 172 0.584 -1.503 2.507 1.00 0.00 C ATOM 305 CG ASP A 172 -0.779 -1.560 3.165 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.123 -0.610 3.901 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.502 -2.554 2.949 1.00 0.00 O ATOM 0 H ASP A 172 2.025 0.324 3.360 1.00 0.00 H new ATOM 0 HA ASP A 172 1.334 -2.265 4.374 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.715 -0.531 2.032 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.635 -2.253 1.717 1.00 0.00 H new ATOM 312 N ALA A 173 4.040 -2.096 2.806 1.00 0.00 N ATOM 313 CA ALA A 173 5.141 -2.845 2.212 1.00 0.00 C ATOM 314 C ALA A 173 5.537 -3.993 3.128 1.00 0.00 C ATOM 315 O ALA A 173 5.447 -5.163 2.755 1.00 0.00 O ATOM 316 CB ALA A 173 6.336 -1.934 1.962 1.00 0.00 C ATOM 0 H ALA A 173 4.296 -1.177 3.167 1.00 0.00 H new ATOM 0 HA ALA A 173 4.813 -3.249 1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.147 -2.511 1.519 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.047 -1.133 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.670 -1.505 2.907 1.00 0.00 H new ATOM 322 N GLY A 174 5.947 -3.646 4.341 1.00 0.00 N ATOM 323 CA GLY A 174 6.321 -4.649 5.315 1.00 0.00 C ATOM 324 C GLY A 174 5.275 -4.773 6.405 1.00 0.00 C ATOM 325 O GLY A 174 5.205 -5.785 7.101 1.00 0.00 O ATOM 0 H GLY A 174 6.027 -2.683 4.667 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.449 -5.611 4.819 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.282 -4.389 5.758 1.00 0.00 H new ATOM 329 N TYR A 175 4.457 -3.727 6.550 1.00 0.00 N ATOM 330 CA TYR A 175 3.397 -3.694 7.556 1.00 0.00 C ATOM 331 C TYR A 175 3.960 -3.456 8.959 1.00 0.00 C ATOM 332 O TYR A 175 3.210 -3.190 9.898 1.00 0.00 O ATOM 333 CB TYR A 175 2.599 -5.000 7.530 1.00 0.00 C ATOM 334 CG TYR A 175 1.253 -4.908 8.212 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.129 -4.472 7.521 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.104 -5.265 9.547 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.104 -4.394 8.140 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.126 -5.188 10.173 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.226 -4.752 9.466 1.00 0.00 C ATOM 340 OH TYR A 175 -2.452 -4.676 10.086 1.00 0.00 O ATOM 0 H TYR A 175 4.512 -2.885 5.976 1.00 0.00 H new ATOM 0 HA TYR A 175 2.737 -2.862 7.312 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.450 -5.303 6.494 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.186 -5.783 8.010 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.221 -4.189 6.483 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.963 -5.608 10.104 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.968 -4.054 7.588 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.225 -5.468 11.211 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.365 -4.965 11.018 1.00 0.00 H new ATOM 350 N PHE A 176 5.282 -3.545 9.098 1.00 0.00 N ATOM 351 CA PHE A 176 5.934 -3.331 10.382 1.00 0.00 C ATOM 352 C PHE A 176 6.465 -1.900 10.485 1.00 0.00 C ATOM 353 O PHE A 176 6.891 -1.462 11.552 1.00 0.00 O ATOM 354 CB PHE A 176 7.074 -4.345 10.563 1.00 0.00 C ATOM 355 CG PHE A 176 8.228 -3.840 11.387 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.144 -3.798 12.770 1.00 0.00 C ATOM 357 CD2 PHE A 176 9.394 -3.407 10.776 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.203 -3.333 13.527 1.00 0.00 C ATOM 359 CE2 PHE A 176 10.455 -2.942 11.529 1.00 0.00 C ATOM 360 CZ PHE A 176 10.360 -2.904 12.905 1.00 0.00 C ATOM 0 H PHE A 176 5.921 -3.764 8.334 1.00 0.00 H new ATOM 0 HA PHE A 176 5.203 -3.477 11.177 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.674 -5.244 11.032 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.445 -4.636 9.580 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.242 -4.132 13.261 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.474 -3.433 9.699 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.126 -3.305 14.604 1.00 0.00 H new ATOM 0 HE2 PHE A 176 11.359 -2.608 11.041 1.00 0.00 H new ATOM 0 HZ PHE A 176 11.188 -2.540 13.495 1.00 0.00 H new