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 2.057 2.747 -0.042 1.00 0.00 N ATOM 244 CA ILE A 169 2.836 1.539 0.159 1.00 0.00 C ATOM 245 C ILE A 169 3.526 1.616 1.523 1.00 0.00 C ATOM 246 O ILE A 169 2.868 1.401 2.534 1.00 0.00 O ATOM 247 CB ILE A 169 3.851 1.314 -0.993 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.838 0.188 -0.650 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.590 2.604 -1.327 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.791 -0.972 -1.620 1.00 0.00 C ATOM 0 HA ILE A 169 2.171 0.676 0.147 1.00 0.00 H new ATOM 0 HB ILE A 169 3.291 1.008 -1.876 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.849 0.595 -0.631 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.624 -0.179 0.354 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.295 2.420 -2.137 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.873 3.365 -1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.131 2.952 -0.447 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.514 -1.730 -1.317 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.791 -1.405 -1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.035 -0.619 -2.622 1.00 0.00 H new ATOM 262 N ILE A 170 4.824 1.955 1.552 1.00 0.00 N ATOM 263 CA ILE A 170 5.594 2.099 2.794 1.00 0.00 C ATOM 264 C ILE A 170 5.026 1.268 3.936 1.00 0.00 C ATOM 265 O ILE A 170 5.676 0.360 4.453 1.00 0.00 O ATOM 266 CB ILE A 170 5.660 3.573 3.239 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.049 4.471 2.061 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.644 3.737 4.389 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.036 5.557 1.769 1.00 0.00 C ATOM 0 H ILE A 170 5.370 2.137 0.710 1.00 0.00 H new ATOM 0 HA ILE A 170 6.595 1.733 2.568 1.00 0.00 H new ATOM 0 HB ILE A 170 4.672 3.875 3.587 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.014 4.932 2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.176 3.855 1.171 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.679 4.784 4.692 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.323 3.126 5.233 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.636 3.419 4.067 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.376 6.154 0.923 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.075 5.103 1.529 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.926 6.197 2.644 1.00 0.00 H new ATOM 281 N LEU A 171 3.801 1.597 4.313 1.00 0.00 N ATOM 282 CA LEU A 171 3.113 0.895 5.391 1.00 0.00 C ATOM 283 C LEU A 171 2.806 -0.544 4.987 1.00 0.00 C ATOM 284 O LEU A 171 3.126 -1.486 5.712 1.00 0.00 O ATOM 285 CB LEU A 171 1.816 1.620 5.757 1.00 0.00 C ATOM 286 CG LEU A 171 1.922 3.144 5.832 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.603 3.749 6.286 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.049 3.554 6.769 1.00 0.00 C ATOM 0 H LEU A 171 3.258 2.349 3.888 1.00 0.00 H new ATOM 0 HA LEU A 171 3.770 0.881 6.261 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.053 1.360 5.023 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.470 1.248 6.721 1.00 0.00 H new ATOM 0 HG LEU A 171 2.148 3.523 4.835 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.698 4.834 6.333 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.182 3.484 5.578 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.346 3.364 7.273 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.110 4.641 6.810 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.852 3.163 7.767 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.993 3.151 6.401 1.00 0.00 H new ATOM 300 N ASP A 172 2.194 -0.702 3.821 1.00 0.00 N ATOM 301 CA ASP A 172 1.846 -2.017 3.301 1.00 0.00 C ATOM 302 C ASP A 172 3.090 -2.770 2.835 1.00 0.00 C ATOM 303 O ASP A 172 3.015 -3.948 2.484 1.00 0.00 O ATOM 304 CB ASP A 172 0.854 -1.884 2.143 1.00 0.00 C ATOM 305 CG ASP A 172 0.382 -3.230 1.629 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.356 -3.920 2.363 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.749 -3.592 0.492 1.00 0.00 O ATOM 0 H ASP A 172 1.926 0.072 3.213 1.00 0.00 H new ATOM 0 HA ASP A 172 1.382 -2.585 4.107 1.00 0.00 H new ATOM 0 HB2 ASP A 172 -0.007 -1.301 2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.322 -1.331 1.329 1.00 0.00 H new ATOM 312 N ALA A 173 4.235 -2.090 2.836 1.00 0.00 N ATOM 313 CA ALA A 173 5.482 -2.709 2.414 1.00 0.00 C ATOM 314 C ALA A 173 6.004 -3.644 3.499 1.00 0.00 C ATOM 315 O ALA A 173 6.157 -4.845 3.275 1.00 0.00 O ATOM 316 CB ALA A 173 6.517 -1.644 2.080 1.00 0.00 C ATOM 0 H ALA A 173 4.321 -1.115 3.123 1.00 0.00 H new ATOM 0 HA ALA A 173 5.292 -3.297 1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.444 -2.123 1.766 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.143 -1.014 1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.706 -1.031 2.961 1.00 0.00 H new ATOM 322 N GLY A 174 6.256 -3.089 4.679 1.00 0.00 N ATOM 323 CA GLY A 174 6.736 -3.891 5.786 1.00 0.00 C ATOM 324 C GLY A 174 5.618 -4.241 6.749 1.00 0.00 C ATOM 325 O GLY A 174 5.727 -5.198 7.515 1.00 0.00 O ATOM 0 H GLY A 174 6.136 -2.098 4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.187 -4.807 5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.518 -3.348 6.317 1.00 0.00 H new ATOM 329 N TYR A 175 4.539 -3.457 6.707 1.00 0.00 N ATOM 330 CA TYR A 175 3.382 -3.669 7.575 1.00 0.00 C ATOM 331 C TYR A 175 3.722 -3.348 9.028 1.00 0.00 C ATOM 332 O TYR A 175 3.088 -2.497 9.650 1.00 0.00 O ATOM 333 CB TYR A 175 2.874 -5.109 7.460 1.00 0.00 C ATOM 334 CG TYR A 175 1.594 -5.360 8.225 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.357 -5.095 7.652 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.624 -5.861 9.520 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.816 -5.323 8.349 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.457 -6.091 10.223 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.761 -5.821 9.633 1.00 0.00 C ATOM 340 OH TYR A 175 -1.924 -6.049 10.329 1.00 0.00 O ATOM 0 H TYR A 175 4.444 -2.663 6.074 1.00 0.00 H new ATOM 0 HA TYR A 175 2.593 -2.992 7.248 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.712 -5.346 6.408 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.645 -5.788 7.824 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.310 -4.705 6.646 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.575 -6.074 9.985 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.770 -5.112 7.889 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.498 -6.480 11.230 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.710 -6.401 11.218 1.00 0.00 H new ATOM 350 N PHE A 176 4.732 -4.028 9.561 1.00 0.00 N ATOM 351 CA PHE A 176 5.162 -3.807 10.935 1.00 0.00 C ATOM 352 C PHE A 176 6.301 -2.788 10.983 1.00 0.00 C ATOM 353 O PHE A 176 7.032 -2.707 11.970 1.00 0.00 O ATOM 354 CB PHE A 176 5.611 -5.128 11.563 1.00 0.00 C ATOM 355 CG PHE A 176 5.637 -5.105 13.064 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.549 -4.638 13.783 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.750 -5.554 13.757 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.569 -4.618 15.165 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.777 -5.537 15.140 1.00 0.00 C ATOM 360 CZ PHE A 176 5.685 -5.068 15.843 1.00 0.00 C ATOM 0 H PHE A 176 5.268 -4.737 9.061 1.00 0.00 H new ATOM 0 HA PHE A 176 4.320 -3.412 11.503 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.943 -5.923 11.232 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.607 -5.375 11.195 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.674 -4.285 13.257 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.606 -5.921 13.211 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.714 -4.251 15.713 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.650 -5.890 15.669 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.704 -5.053 16.923 1.00 0.00 H new