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 2.498 1.903 -0.299 1.00 0.00 N ATOM 244 CA ILE A 169 3.755 1.164 -0.275 1.00 0.00 C ATOM 245 C ILE A 169 4.426 1.257 1.091 1.00 0.00 C ATOM 246 O ILE A 169 5.074 0.315 1.547 1.00 0.00 O ATOM 247 CB ILE A 169 4.720 1.700 -1.355 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.641 0.584 -1.850 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.532 2.882 -0.836 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.612 0.093 -0.799 1.00 0.00 C ATOM 0 HA ILE A 169 3.523 0.119 -0.481 1.00 0.00 H new ATOM 0 HB ILE A 169 4.122 2.054 -2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.033 -0.254 -2.191 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.202 0.943 -2.713 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.201 3.236 -1.620 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.857 3.687 -0.544 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.119 2.569 0.028 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.234 -0.698 -1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.245 0.919 -0.475 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.058 -0.296 0.055 1.00 0.00 H new ATOM 262 N ILE A 170 4.276 2.412 1.723 1.00 0.00 N ATOM 263 CA ILE A 170 4.876 2.666 3.030 1.00 0.00 C ATOM 264 C ILE A 170 4.198 1.852 4.127 1.00 0.00 C ATOM 265 O ILE A 170 4.869 1.302 5.000 1.00 0.00 O ATOM 266 CB ILE A 170 4.807 4.162 3.397 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.333 5.017 2.242 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.600 4.433 4.668 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.238 5.646 1.409 1.00 0.00 C ATOM 0 H ILE A 170 3.740 3.196 1.350 1.00 0.00 H new ATOM 0 HA ILE A 170 5.920 2.361 2.958 1.00 0.00 H new ATOM 0 HB ILE A 170 3.766 4.429 3.578 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.970 5.805 2.644 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.958 4.399 1.598 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.542 5.493 4.914 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.185 3.847 5.488 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.642 4.153 4.513 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.684 6.237 0.609 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.614 4.863 0.977 1.00 0.00 H new ATOM 0 HD13 ILE A 170 3.626 6.291 2.040 1.00 0.00 H new ATOM 281 N LEU A 171 2.874 1.764 4.078 1.00 0.00 N ATOM 282 CA LEU A 171 2.131 0.996 5.072 1.00 0.00 C ATOM 283 C LEU A 171 2.449 -0.486 4.919 1.00 0.00 C ATOM 284 O LEU A 171 2.951 -1.130 5.840 1.00 0.00 O ATOM 285 CB LEU A 171 0.628 1.235 4.916 1.00 0.00 C ATOM 286 CG LEU A 171 0.225 2.689 4.666 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.289 2.830 4.650 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.835 3.600 5.721 1.00 0.00 C ATOM 0 H LEU A 171 2.296 2.211 3.367 1.00 0.00 H new ATOM 0 HA LEU A 171 2.429 1.323 6.068 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.263 0.626 4.089 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.125 0.884 5.817 1.00 0.00 H new ATOM 0 HG LEU A 171 0.607 2.988 3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.556 3.872 4.471 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -1.704 2.208 3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.694 2.512 5.611 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.538 4.631 5.528 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.483 3.300 6.708 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.922 3.523 5.684 1.00 0.00 H new ATOM 300 N ASP A 172 2.165 -1.011 3.734 1.00 0.00 N ATOM 301 CA ASP A 172 2.426 -2.408 3.414 1.00 0.00 C ATOM 302 C ASP A 172 3.918 -2.660 3.181 1.00 0.00 C ATOM 303 O ASP A 172 4.302 -3.739 2.729 1.00 0.00 O ATOM 304 CB ASP A 172 1.635 -2.822 2.171 1.00 0.00 C ATOM 305 CG ASP A 172 0.136 -2.799 2.402 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.405 -1.707 2.681 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.496 -3.871 2.303 1.00 0.00 O ATOM 0 H ASP A 172 1.748 -0.481 2.969 1.00 0.00 H new ATOM 0 HA ASP A 172 2.107 -3.008 4.267 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.883 -2.153 1.347 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.937 -3.825 1.869 1.00 0.00 H new ATOM 312 N ALA A 173 4.762 -1.673 3.495 1.00 0.00 N ATOM 313 CA ALA A 173 6.200 -1.825 3.313 1.00 0.00 C ATOM 314 C ALA A 173 6.742 -2.789 4.358 1.00 0.00 C ATOM 315 O ALA A 173 7.457 -3.739 4.041 1.00 0.00 O ATOM 316 CB ALA A 173 6.898 -0.476 3.419 1.00 0.00 C ATOM 0 H ALA A 173 4.474 -0.770 3.873 1.00 0.00 H new ATOM 0 HA ALA A 173 6.394 -2.227 2.319 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.971 -0.610 3.280 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.513 0.194 2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.710 -0.045 4.403 1.00 0.00 H new ATOM 322 N GLY A 174 6.354 -2.550 5.602 1.00 0.00 N ATOM 323 CA GLY A 174 6.755 -3.412 6.694 1.00 0.00 C ATOM 324 C GLY A 174 5.540 -4.050 7.332 1.00 0.00 C ATOM 325 O GLY A 174 5.610 -5.151 7.878 1.00 0.00 O ATOM 0 H GLY A 174 5.762 -1.766 5.876 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.430 -4.185 6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.305 -2.836 7.438 1.00 0.00 H new ATOM 329 N TYR A 175 4.414 -3.341 7.241 1.00 0.00 N ATOM 330 CA TYR A 175 3.140 -3.796 7.780 1.00 0.00 C ATOM 331 C TYR A 175 3.090 -3.684 9.305 1.00 0.00 C ATOM 332 O TYR A 175 2.029 -3.438 9.876 1.00 0.00 O ATOM 333 CB TYR A 175 2.851 -5.236 7.345 1.00 0.00 C ATOM 334 CG TYR A 175 1.378 -5.570 7.290 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.527 -4.906 6.415 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.837 -6.551 8.112 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.820 -5.208 6.361 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.509 -6.859 8.064 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.333 -6.186 7.188 1.00 0.00 C ATOM 340 OH TYR A 175 -2.674 -6.490 7.137 1.00 0.00 O ATOM 0 H TYR A 175 4.364 -2.429 6.787 1.00 0.00 H new ATOM 0 HA TYR A 175 2.368 -3.141 7.375 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.290 -5.404 6.361 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.344 -5.921 8.035 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.926 -4.140 5.766 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.479 -7.081 8.800 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.468 -4.682 5.675 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.914 -7.624 8.710 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.873 -7.201 7.782 1.00 0.00 H new ATOM 350 N PHE A 176 4.237 -3.844 9.962 1.00 0.00 N ATOM 351 CA PHE A 176 4.300 -3.735 11.414 1.00 0.00 C ATOM 352 C PHE A 176 4.589 -2.288 11.792 1.00 0.00 C ATOM 353 O PHE A 176 5.497 -1.995 12.570 1.00 0.00 O ATOM 354 CB PHE A 176 5.382 -4.664 11.978 1.00 0.00 C ATOM 355 CG PHE A 176 4.832 -5.887 12.658 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.392 -5.828 13.972 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.758 -7.097 11.985 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.890 -6.952 14.600 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.256 -8.224 12.610 1.00 0.00 C ATOM 360 CZ PHE A 176 3.822 -8.152 13.918 1.00 0.00 C ATOM 0 H PHE A 176 5.130 -4.048 9.513 1.00 0.00 H new ATOM 0 HA PHE A 176 3.344 -4.037 11.841 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.041 -4.975 11.167 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.993 -4.107 12.689 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.442 -4.893 14.510 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.096 -7.160 10.961 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.551 -6.893 15.624 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.204 -9.160 12.074 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.430 -9.031 14.407 1.00 0.00 H new