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 2.379 2.423 0.377 1.00 0.00 N ATOM 244 CA ILE A 169 3.293 1.400 -0.114 1.00 0.00 C ATOM 245 C ILE A 169 4.312 1.027 0.954 1.00 0.00 C ATOM 246 O ILE A 169 4.627 -0.145 1.151 1.00 0.00 O ATOM 247 CB ILE A 169 4.031 1.874 -1.386 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.538 0.671 -2.184 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.180 2.816 -1.042 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.015 1.023 -3.577 1.00 0.00 C ATOM 0 HA ILE A 169 2.696 0.522 -0.361 1.00 0.00 H new ATOM 0 HB ILE A 169 3.323 2.429 -2.001 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.356 0.202 -1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.739 -0.067 -2.259 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.679 3.131 -1.958 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.790 3.691 -0.522 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.894 2.300 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.359 0.121 -4.082 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.194 1.464 -4.142 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.835 1.738 -3.511 1.00 0.00 H new ATOM 262 N ILE A 170 4.821 2.048 1.632 1.00 0.00 N ATOM 263 CA ILE A 170 5.814 1.863 2.684 1.00 0.00 C ATOM 264 C ILE A 170 5.195 1.209 3.911 1.00 0.00 C ATOM 265 O ILE A 170 5.760 0.273 4.476 1.00 0.00 O ATOM 266 CB ILE A 170 6.450 3.203 3.104 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.741 4.068 1.875 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.721 2.955 3.904 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.772 5.218 1.700 1.00 0.00 C ATOM 0 H ILE A 170 4.560 3.021 1.470 1.00 0.00 H new ATOM 0 HA ILE A 170 6.588 1.214 2.274 1.00 0.00 H new ATOM 0 HB ILE A 170 5.744 3.741 3.737 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.753 4.465 1.952 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.712 3.440 0.984 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.160 3.909 4.194 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.482 2.379 4.798 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.433 2.399 3.294 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.040 5.787 0.810 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.760 4.828 1.591 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.818 5.868 2.574 1.00 0.00 H new ATOM 281 N LEU A 171 4.024 1.691 4.314 1.00 0.00 N ATOM 282 CA LEU A 171 3.341 1.124 5.467 1.00 0.00 C ATOM 283 C LEU A 171 2.954 -0.316 5.160 1.00 0.00 C ATOM 284 O LEU A 171 3.279 -1.237 5.910 1.00 0.00 O ATOM 285 CB LEU A 171 2.095 1.944 5.813 1.00 0.00 C ATOM 286 CG LEU A 171 2.355 3.424 6.112 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.021 4.283 4.900 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.548 3.873 7.322 1.00 0.00 C ATOM 0 H LEU A 171 3.534 2.464 3.864 1.00 0.00 H new ATOM 0 HA LEU A 171 4.011 1.147 6.327 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.391 1.875 4.983 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.611 1.493 6.680 1.00 0.00 H new ATOM 0 HG LEU A 171 3.414 3.547 6.338 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.212 5.331 5.133 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.641 3.979 4.057 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.970 4.155 4.642 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.745 4.927 7.520 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.485 3.734 7.123 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.835 3.281 8.191 1.00 0.00 H new ATOM 300 N ASP A 172 2.278 -0.498 4.031 1.00 0.00 N ATOM 301 CA ASP A 172 1.862 -1.817 3.579 1.00 0.00 C ATOM 302 C ASP A 172 3.040 -2.596 2.991 1.00 0.00 C ATOM 303 O ASP A 172 2.874 -3.726 2.531 1.00 0.00 O ATOM 304 CB ASP A 172 0.747 -1.694 2.541 1.00 0.00 C ATOM 305 CG ASP A 172 -0.541 -1.159 3.137 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.582 0.043 3.476 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.508 -1.940 3.262 1.00 0.00 O ATOM 0 H ASP A 172 2.005 0.262 3.407 1.00 0.00 H new ATOM 0 HA ASP A 172 1.487 -2.365 4.443 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.074 -1.034 1.737 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.560 -2.671 2.095 1.00 0.00 H new ATOM 312 N ALA A 173 4.233 -1.995 3.006 1.00 0.00 N ATOM 313 CA ALA A 173 5.419 -2.655 2.473 1.00 0.00 C ATOM 314 C ALA A 173 5.851 -3.768 3.413 1.00 0.00 C ATOM 315 O ALA A 173 5.841 -4.945 3.053 1.00 0.00 O ATOM 316 CB ALA A 173 6.551 -1.654 2.283 1.00 0.00 C ATOM 0 H ALA A 173 4.399 -1.060 3.379 1.00 0.00 H new ATOM 0 HA ALA A 173 5.176 -3.082 1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.427 -2.166 1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.237 -0.877 1.586 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.801 -1.201 3.242 1.00 0.00 H new ATOM 322 N GLY A 174 6.199 -3.384 4.634 1.00 0.00 N ATOM 323 CA GLY A 174 6.595 -4.353 5.633 1.00 0.00 C ATOM 324 C GLY A 174 5.474 -4.607 6.622 1.00 0.00 C ATOM 325 O GLY A 174 5.441 -5.641 7.289 1.00 0.00 O ATOM 0 H GLY A 174 6.214 -2.414 4.950 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.874 -5.288 5.147 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.477 -3.994 6.163 1.00 0.00 H new ATOM 329 N TYR A 175 4.548 -3.649 6.708 1.00 0.00 N ATOM 330 CA TYR A 175 3.402 -3.741 7.611 1.00 0.00 C ATOM 331 C TYR A 175 3.811 -3.485 9.062 1.00 0.00 C ATOM 332 O TYR A 175 3.083 -2.834 9.812 1.00 0.00 O ATOM 333 CB TYR A 175 2.725 -5.110 7.491 1.00 0.00 C ATOM 334 CG TYR A 175 1.227 -5.065 7.697 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.687 -4.825 8.956 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.352 -5.262 6.636 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.680 -4.784 9.149 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.016 -5.222 6.822 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.527 -4.982 8.080 1.00 0.00 C ATOM 340 OH TYR A 175 -2.891 -4.940 8.268 1.00 0.00 O ATOM 0 H TYR A 175 4.572 -2.792 6.156 1.00 0.00 H new ATOM 0 HA TYR A 175 2.692 -2.968 7.316 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.935 -5.525 6.505 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.164 -5.788 8.223 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.347 -4.668 9.796 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.748 -5.450 5.649 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.083 -4.598 10.133 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.682 -5.378 5.986 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.344 -5.098 7.413 1.00 0.00 H new ATOM 350 N PHE A 176 4.979 -3.990 9.452 1.00 0.00 N ATOM 351 CA PHE A 176 5.479 -3.803 10.808 1.00 0.00 C ATOM 352 C PHE A 176 6.376 -2.566 10.889 1.00 0.00 C ATOM 353 O PHE A 176 6.921 -2.251 11.946 1.00 0.00 O ATOM 354 CB PHE A 176 6.258 -5.042 11.256 1.00 0.00 C ATOM 355 CG PHE A 176 5.929 -5.490 12.651 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.434 -4.810 13.747 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.117 -6.592 12.865 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.135 -5.222 15.032 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.814 -7.008 14.147 1.00 0.00 C ATOM 360 CZ PHE A 176 5.324 -6.323 15.233 1.00 0.00 C ATOM 0 H PHE A 176 5.596 -4.532 8.847 1.00 0.00 H new ATOM 0 HA PHE A 176 4.626 -3.656 11.471 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.054 -5.859 10.564 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.326 -4.831 11.194 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.068 -3.949 13.596 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.716 -7.132 12.020 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.535 -4.684 15.879 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.179 -7.868 14.300 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.090 -6.647 16.236 1.00 0.00 H new