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 2.599 2.685 -0.039 1.00 0.00 N ATOM 244 CA ILE A 169 3.169 1.391 -0.403 1.00 0.00 C ATOM 245 C ILE A 169 4.192 0.930 0.631 1.00 0.00 C ATOM 246 O ILE A 169 4.347 -0.263 0.883 1.00 0.00 O ATOM 247 CB ILE A 169 3.838 1.463 -1.792 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.734 0.115 -2.508 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.293 1.905 -1.684 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.532 -0.987 -1.846 1.00 0.00 C ATOM 0 HA ILE A 169 2.353 0.669 -0.434 1.00 0.00 H new ATOM 0 HB ILE A 169 3.307 2.211 -2.381 1.00 0.00 H new ATOM 0 HG12 ILE A 169 2.687 -0.183 -2.553 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.076 0.232 -3.536 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.736 1.946 -2.679 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.340 2.893 -1.225 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.845 1.193 -1.070 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.410 -1.913 -2.409 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.586 -0.711 -1.825 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.175 -1.133 -0.826 1.00 0.00 H new ATOM 262 N ILE A 170 4.896 1.896 1.203 1.00 0.00 N ATOM 263 CA ILE A 170 5.930 1.626 2.197 1.00 0.00 C ATOM 264 C ILE A 170 5.333 1.113 3.504 1.00 0.00 C ATOM 265 O ILE A 170 5.889 0.215 4.139 1.00 0.00 O ATOM 266 CB ILE A 170 6.763 2.891 2.488 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.299 3.485 1.183 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.905 2.571 3.440 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.541 4.710 0.719 1.00 0.00 C ATOM 0 H ILE A 170 4.769 2.886 0.994 1.00 0.00 H new ATOM 0 HA ILE A 170 6.575 0.855 1.777 1.00 0.00 H new ATOM 0 HB ILE A 170 6.118 3.629 2.965 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.349 3.746 1.317 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.257 2.725 0.403 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.482 3.476 3.634 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.501 2.191 4.378 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.552 1.817 2.992 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.976 5.077 -0.211 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.496 4.450 0.553 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.605 5.487 1.480 1.00 0.00 H new ATOM 281 N LEU A 171 4.195 1.669 3.900 1.00 0.00 N ATOM 282 CA LEU A 171 3.536 1.238 5.126 1.00 0.00 C ATOM 283 C LEU A 171 3.076 -0.206 4.973 1.00 0.00 C ATOM 284 O LEU A 171 3.507 -1.092 5.709 1.00 0.00 O ATOM 285 CB LEU A 171 2.346 2.147 5.443 1.00 0.00 C ATOM 286 CG LEU A 171 2.675 3.640 5.505 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.198 4.346 4.244 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.056 4.275 6.741 1.00 0.00 C ATOM 0 H LEU A 171 3.713 2.413 3.395 1.00 0.00 H new ATOM 0 HA LEU A 171 4.242 1.304 5.954 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.576 1.990 4.687 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.920 1.844 6.399 1.00 0.00 H new ATOM 0 HG LEU A 171 3.758 3.749 5.571 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.441 5.407 4.307 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.692 3.912 3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.119 4.226 4.146 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.302 5.337 6.766 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.973 4.154 6.709 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.449 3.790 7.635 1.00 0.00 H new ATOM 300 N ASP A 172 2.215 -0.432 3.988 1.00 0.00 N ATOM 301 CA ASP A 172 1.707 -1.764 3.695 1.00 0.00 C ATOM 302 C ASP A 172 2.768 -2.623 3.006 1.00 0.00 C ATOM 303 O ASP A 172 2.496 -3.763 2.628 1.00 0.00 O ATOM 304 CB ASP A 172 0.464 -1.678 2.808 1.00 0.00 C ATOM 305 CG ASP A 172 0.689 -0.818 1.581 1.00 0.00 C ATOM 306 OD1 ASP A 172 1.796 -0.881 1.007 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.244 -0.083 1.193 1.00 0.00 O ATOM 0 H ASP A 172 1.852 0.298 3.375 1.00 0.00 H new ATOM 0 HA ASP A 172 1.444 -2.233 4.643 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.173 -2.681 2.497 1.00 0.00 H new ATOM 0 HB3 ASP A 172 -0.365 -1.271 3.387 1.00 0.00 H new ATOM 312 N ALA A 173 3.978 -2.081 2.841 1.00 0.00 N ATOM 313 CA ALA A 173 5.053 -2.822 2.195 1.00 0.00 C ATOM 314 C ALA A 173 5.533 -3.936 3.113 1.00 0.00 C ATOM 315 O ALA A 173 5.460 -5.116 2.770 1.00 0.00 O ATOM 316 CB ALA A 173 6.207 -1.895 1.840 1.00 0.00 C ATOM 0 H ALA A 173 4.232 -1.141 3.144 1.00 0.00 H new ATOM 0 HA ALA A 173 4.672 -3.259 1.272 1.00 0.00 H new ATOM 0 HB1 ALA A 173 6.999 -2.468 1.359 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.855 -1.120 1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.594 -1.432 2.748 1.00 0.00 H new ATOM 322 N GLY A 174 5.996 -3.551 4.296 1.00 0.00 N ATOM 323 CA GLY A 174 6.447 -4.522 5.269 1.00 0.00 C ATOM 324 C GLY A 174 5.428 -4.693 6.378 1.00 0.00 C ATOM 325 O GLY A 174 5.421 -5.702 7.083 1.00 0.00 O ATOM 0 H GLY A 174 6.066 -2.579 4.598 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.620 -5.480 4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.400 -4.203 5.692 1.00 0.00 H new ATOM 329 N TYR A 175 4.559 -3.689 6.522 1.00 0.00 N ATOM 330 CA TYR A 175 3.510 -3.693 7.538 1.00 0.00 C ATOM 331 C TYR A 175 4.075 -3.463 8.940 1.00 0.00 C ATOM 332 O TYR A 175 3.322 -3.215 9.883 1.00 0.00 O ATOM 333 CB TYR A 175 2.731 -5.010 7.500 1.00 0.00 C ATOM 334 CG TYR A 175 1.458 -4.988 8.314 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.472 -5.276 9.674 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.238 -4.683 7.722 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.309 -5.258 10.420 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.930 -4.664 8.461 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.889 -4.953 9.808 1.00 0.00 C ATOM 340 OH TYR A 175 -2.049 -4.935 10.547 1.00 0.00 O ATOM 0 H TYR A 175 4.565 -2.853 5.937 1.00 0.00 H new ATOM 0 HA TYR A 175 2.835 -2.868 7.309 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.485 -5.247 6.465 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.372 -5.812 7.867 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.408 -5.518 10.156 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.202 -4.457 6.667 1.00 0.00 H new ATOM 0 HE1 TYR A 175 0.338 -5.481 11.476 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.870 -4.424 7.986 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.803 -4.701 9.966 1.00 0.00 H new ATOM 350 N PHE A 176 5.396 -3.535 9.076 1.00 0.00 N ATOM 351 CA PHE A 176 6.043 -3.319 10.363 1.00 0.00 C ATOM 352 C PHE A 176 6.506 -1.870 10.492 1.00 0.00 C ATOM 353 O PHE A 176 7.022 -1.463 11.533 1.00 0.00 O ATOM 354 CB PHE A 176 7.234 -4.266 10.524 1.00 0.00 C ATOM 355 CG PHE A 176 8.348 -4.001 9.552 1.00 0.00 C ATOM 356 CD1 PHE A 176 9.226 -2.949 9.755 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.516 -4.802 8.434 1.00 0.00 C ATOM 358 CE1 PHE A 176 10.251 -2.700 8.862 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.539 -4.559 7.537 1.00 0.00 C ATOM 360 CZ PHE A 176 10.407 -3.506 7.752 1.00 0.00 C ATOM 0 H PHE A 176 6.038 -3.741 8.310 1.00 0.00 H new ATOM 0 HA PHE A 176 5.319 -3.526 11.151 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.621 -4.181 11.539 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.891 -5.293 10.399 1.00 0.00 H new ATOM 0 HD1 PHE A 176 9.108 -2.316 10.622 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.840 -5.626 8.261 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.929 -1.876 9.032 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.660 -5.191 6.670 1.00 0.00 H new ATOM 0 HZ PHE A 176 11.207 -3.313 7.052 1.00 0.00 H new