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 3.053 2.901 0.252 1.00 0.00 N ATOM 244 CA ILE A 169 3.980 1.811 -0.020 1.00 0.00 C ATOM 245 C ILE A 169 4.587 1.263 1.258 1.00 0.00 C ATOM 246 O ILE A 169 4.595 0.057 1.494 1.00 0.00 O ATOM 247 CB ILE A 169 5.115 2.277 -0.953 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.146 1.163 -1.160 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.786 3.541 -0.434 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.599 -0.039 -1.896 1.00 0.00 C ATOM 0 HA ILE A 169 3.407 1.021 -0.506 1.00 0.00 H new ATOM 0 HB ILE A 169 4.666 2.514 -1.918 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.994 1.563 -1.715 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.523 0.843 -0.189 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.581 3.838 -1.118 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.049 4.341 -0.364 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.209 3.350 0.552 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.384 -0.787 -2.006 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.769 -0.465 -1.332 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.248 0.267 -2.882 1.00 0.00 H new ATOM 262 N ILE A 170 5.113 2.167 2.057 1.00 0.00 N ATOM 263 CA ILE A 170 5.767 1.813 3.315 1.00 0.00 C ATOM 264 C ILE A 170 4.801 1.146 4.286 1.00 0.00 C ATOM 265 O ILE A 170 5.203 0.298 5.081 1.00 0.00 O ATOM 266 CB ILE A 170 6.383 3.047 4.006 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.096 3.944 2.988 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.346 2.613 5.100 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.980 3.187 2.020 1.00 0.00 C ATOM 0 H ILE A 170 5.103 3.168 1.860 1.00 0.00 H new ATOM 0 HA ILE A 170 6.559 1.111 3.054 1.00 0.00 H new ATOM 0 HB ILE A 170 5.577 3.624 4.459 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.349 4.502 2.423 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.702 4.675 3.523 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.773 3.494 5.579 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.811 2.020 5.842 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.145 2.013 4.664 1.00 0.00 H new ATOM 0 HD11 ILE A 170 8.450 3.889 1.331 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.751 2.651 2.574 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.377 2.475 1.457 1.00 0.00 H new ATOM 281 N LEU A 171 3.529 1.511 4.210 1.00 0.00 N ATOM 282 CA LEU A 171 2.530 0.914 5.083 1.00 0.00 C ATOM 283 C LEU A 171 2.397 -0.568 4.755 1.00 0.00 C ATOM 284 O LEU A 171 2.733 -1.430 5.563 1.00 0.00 O ATOM 285 CB LEU A 171 1.180 1.615 4.911 1.00 0.00 C ATOM 286 CG LEU A 171 0.013 0.969 5.659 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.118 1.244 7.152 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.314 1.475 5.113 1.00 0.00 C ATOM 0 H LEU A 171 3.168 2.210 3.560 1.00 0.00 H new ATOM 0 HA LEU A 171 2.846 1.031 6.120 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.279 2.647 5.246 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.937 1.647 3.849 1.00 0.00 H new ATOM 0 HG LEU A 171 0.059 -0.109 5.506 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.721 0.777 7.668 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.053 0.833 7.533 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.097 2.320 7.326 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.134 1.005 5.656 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.370 2.557 5.236 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.391 1.226 4.055 1.00 0.00 H new ATOM 300 N ASP A 172 1.923 -0.844 3.548 1.00 0.00 N ATOM 301 CA ASP A 172 1.758 -2.210 3.070 1.00 0.00 C ATOM 302 C ASP A 172 3.096 -2.818 2.639 1.00 0.00 C ATOM 303 O ASP A 172 3.136 -3.944 2.143 1.00 0.00 O ATOM 304 CB ASP A 172 0.769 -2.246 1.902 1.00 0.00 C ATOM 305 CG ASP A 172 -0.566 -1.621 2.256 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.931 -1.638 3.451 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.247 -1.116 1.339 1.00 0.00 O ATOM 0 H ASP A 172 1.643 -0.131 2.875 1.00 0.00 H new ATOM 0 HA ASP A 172 1.366 -2.805 3.894 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.199 -1.720 1.049 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.613 -3.280 1.593 1.00 0.00 H new ATOM 312 N ALA A 173 4.191 -2.078 2.828 1.00 0.00 N ATOM 313 CA ALA A 173 5.510 -2.573 2.453 1.00 0.00 C ATOM 314 C ALA A 173 5.933 -3.668 3.416 1.00 0.00 C ATOM 315 O ALA A 173 5.965 -4.847 3.066 1.00 0.00 O ATOM 316 CB ALA A 173 6.533 -1.447 2.470 1.00 0.00 C ATOM 0 H ALA A 173 4.188 -1.143 3.235 1.00 0.00 H new ATOM 0 HA ALA A 173 5.458 -2.975 1.441 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.510 -1.839 2.187 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.234 -0.673 1.763 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.589 -1.021 3.472 1.00 0.00 H new ATOM 322 N GLY A 174 6.222 -3.263 4.643 1.00 0.00 N ATOM 323 CA GLY A 174 6.602 -4.207 5.669 1.00 0.00 C ATOM 324 C GLY A 174 5.488 -4.391 6.680 1.00 0.00 C ATOM 325 O GLY A 174 5.524 -5.315 7.494 1.00 0.00 O ATOM 0 H GLY A 174 6.199 -2.290 4.947 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.845 -5.166 5.213 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.502 -3.857 6.174 1.00 0.00 H new ATOM 329 N TYR A 175 4.494 -3.499 6.625 1.00 0.00 N ATOM 330 CA TYR A 175 3.348 -3.537 7.531 1.00 0.00 C ATOM 331 C TYR A 175 3.756 -3.174 8.959 1.00 0.00 C ATOM 332 O TYR A 175 3.114 -2.347 9.603 1.00 0.00 O ATOM 333 CB TYR A 175 2.678 -4.913 7.501 1.00 0.00 C ATOM 334 CG TYR A 175 1.503 -4.993 6.552 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.370 -4.213 6.750 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.527 -5.849 5.457 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.706 -4.285 5.884 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.456 -5.927 4.588 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.657 -5.143 4.805 1.00 0.00 C ATOM 340 OH TYR A 175 -1.725 -5.216 3.941 1.00 0.00 O ATOM 0 H TYR A 175 4.464 -2.733 5.952 1.00 0.00 H new ATOM 0 HA TYR A 175 2.630 -2.793 7.186 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.417 -5.662 7.215 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.341 -5.166 8.506 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.329 -3.540 7.594 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.398 -6.464 5.283 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.580 -3.673 6.052 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.490 -6.599 3.743 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.530 -5.866 3.234 1.00 0.00 H new ATOM 350 N PHE A 176 4.831 -3.789 9.447 1.00 0.00 N ATOM 351 CA PHE A 176 5.324 -3.515 10.790 1.00 0.00 C ATOM 352 C PHE A 176 6.376 -2.401 10.755 1.00 0.00 C ATOM 353 O PHE A 176 6.824 -1.925 11.800 1.00 0.00 O ATOM 354 CB PHE A 176 5.906 -4.800 11.404 1.00 0.00 C ATOM 355 CG PHE A 176 7.130 -4.588 12.256 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.387 -4.523 11.676 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.021 -4.455 13.630 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.513 -4.330 12.454 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.144 -4.261 14.412 1.00 0.00 C ATOM 360 CZ PHE A 176 9.392 -4.198 13.823 1.00 0.00 C ATOM 0 H PHE A 176 5.376 -4.480 8.931 1.00 0.00 H new ATOM 0 HA PHE A 176 4.496 -3.177 11.412 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.136 -5.279 12.009 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.155 -5.492 10.599 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.488 -4.624 10.605 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.048 -4.503 14.096 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.488 -4.282 11.991 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.046 -4.159 15.483 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.271 -4.046 14.432 1.00 0.00 H new