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 1.888 2.243 0.404 1.00 0.00 N ATOM 244 CA ILE A 169 2.726 1.200 -0.176 1.00 0.00 C ATOM 245 C ILE A 169 3.941 0.916 0.701 1.00 0.00 C ATOM 246 O ILE A 169 4.363 -0.229 0.843 1.00 0.00 O ATOM 247 CB ILE A 169 3.192 1.590 -1.597 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.387 0.339 -2.455 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.473 2.416 -1.552 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.369 -0.651 -1.866 1.00 0.00 C ATOM 0 HA ILE A 169 2.120 0.296 -0.238 1.00 0.00 H new ATOM 0 HB ILE A 169 2.415 2.206 -2.049 1.00 0.00 H new ATOM 0 HG12 ILE A 169 2.424 -0.153 -2.590 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.734 0.637 -3.444 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.775 2.675 -2.567 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.298 3.328 -0.982 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.263 1.836 -1.075 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.458 -1.513 -2.527 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.344 -0.176 -1.757 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.014 -0.978 -0.889 1.00 0.00 H new ATOM 262 N ILE A 170 4.497 1.975 1.271 1.00 0.00 N ATOM 263 CA ILE A 170 5.673 1.869 2.130 1.00 0.00 C ATOM 264 C ILE A 170 5.326 1.254 3.482 1.00 0.00 C ATOM 265 O ILE A 170 5.994 0.327 3.938 1.00 0.00 O ATOM 266 CB ILE A 170 6.327 3.245 2.360 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.509 3.976 1.027 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.663 3.084 3.070 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.519 5.100 0.815 1.00 0.00 C ATOM 0 H ILE A 170 4.150 2.927 1.154 1.00 0.00 H new ATOM 0 HA ILE A 170 6.377 1.218 1.612 1.00 0.00 H new ATOM 0 HB ILE A 170 5.671 3.842 2.994 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.520 4.379 0.978 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.412 3.259 0.212 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.113 4.065 3.225 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.507 2.600 4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.328 2.472 2.460 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.707 5.573 -0.149 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.505 4.700 0.832 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.631 5.838 1.609 1.00 0.00 H new ATOM 281 N LEU A 171 4.278 1.763 4.120 1.00 0.00 N ATOM 282 CA LEU A 171 3.863 1.233 5.413 1.00 0.00 C ATOM 283 C LEU A 171 3.370 -0.199 5.244 1.00 0.00 C ATOM 284 O LEU A 171 3.806 -1.106 5.954 1.00 0.00 O ATOM 285 CB LEU A 171 2.773 2.103 6.054 1.00 0.00 C ATOM 286 CG LEU A 171 1.803 2.779 5.083 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.405 2.838 5.685 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.290 4.179 4.730 1.00 0.00 C ATOM 0 H LEU A 171 3.707 2.532 3.769 1.00 0.00 H new ATOM 0 HA LEU A 171 4.725 1.244 6.081 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.197 1.483 6.741 1.00 0.00 H new ATOM 0 HB3 LEU A 171 3.256 2.876 6.652 1.00 0.00 H new ATOM 0 HG LEU A 171 1.762 2.188 4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.274 3.322 4.982 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.054 1.827 5.890 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.432 3.408 6.614 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.588 4.645 4.038 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.359 4.780 5.637 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.272 4.115 4.262 1.00 0.00 H new ATOM 300 N ASP A 172 2.480 -0.396 4.278 1.00 0.00 N ATOM 301 CA ASP A 172 1.947 -1.719 3.985 1.00 0.00 C ATOM 302 C ASP A 172 2.969 -2.567 3.224 1.00 0.00 C ATOM 303 O ASP A 172 2.688 -3.710 2.867 1.00 0.00 O ATOM 304 CB ASP A 172 0.653 -1.611 3.176 1.00 0.00 C ATOM 305 CG ASP A 172 -0.336 -0.640 3.791 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.123 -0.230 4.951 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.325 -0.292 3.113 1.00 0.00 O ATOM 0 H ASP A 172 2.112 0.347 3.684 1.00 0.00 H new ATOM 0 HA ASP A 172 1.731 -2.208 4.935 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.888 -1.291 2.161 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.192 -2.596 3.101 1.00 0.00 H new ATOM 312 N ALA A 173 4.159 -2.009 2.982 1.00 0.00 N ATOM 313 CA ALA A 173 5.202 -2.735 2.270 1.00 0.00 C ATOM 314 C ALA A 173 5.773 -3.823 3.168 1.00 0.00 C ATOM 315 O ALA A 173 6.002 -4.953 2.735 1.00 0.00 O ATOM 316 CB ALA A 173 6.309 -1.790 1.819 1.00 0.00 C ATOM 0 H ALA A 173 4.418 -1.065 3.268 1.00 0.00 H new ATOM 0 HA ALA A 173 4.765 -3.193 1.383 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.076 -2.355 1.290 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.893 -1.033 1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.751 -1.305 2.690 1.00 0.00 H new ATOM 322 N GLY A 174 5.978 -3.467 4.429 1.00 0.00 N ATOM 323 CA GLY A 174 6.495 -4.408 5.401 1.00 0.00 C ATOM 324 C GLY A 174 5.528 -4.619 6.552 1.00 0.00 C ATOM 325 O GLY A 174 5.786 -5.426 7.442 1.00 0.00 O ATOM 0 H GLY A 174 5.793 -2.534 4.798 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.693 -5.362 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.447 -4.044 5.788 1.00 0.00 H new ATOM 329 N TYR A 175 4.401 -3.895 6.515 1.00 0.00 N ATOM 330 CA TYR A 175 3.349 -3.972 7.529 1.00 0.00 C ATOM 331 C TYR A 175 3.834 -3.638 8.946 1.00 0.00 C ATOM 332 O TYR A 175 3.102 -3.013 9.714 1.00 0.00 O ATOM 333 CB TYR A 175 2.643 -5.334 7.506 1.00 0.00 C ATOM 334 CG TYR A 175 3.389 -6.438 6.786 1.00 0.00 C ATOM 335 CD1 TYR A 175 3.480 -6.451 5.399 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.998 -7.467 7.492 1.00 0.00 C ATOM 337 CE1 TYR A 175 4.157 -7.458 4.737 1.00 0.00 C ATOM 338 CE2 TYR A 175 4.679 -8.477 6.838 1.00 0.00 C ATOM 339 CZ TYR A 175 4.755 -8.468 5.461 1.00 0.00 C ATOM 340 OH TYR A 175 5.430 -9.472 4.806 1.00 0.00 O ATOM 0 H TYR A 175 4.195 -3.231 5.768 1.00 0.00 H new ATOM 0 HA TYR A 175 2.629 -3.199 7.259 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.464 -5.649 8.534 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.667 -5.211 7.036 1.00 0.00 H new ATOM 0 HD1 TYR A 175 3.014 -5.661 4.829 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.939 -7.479 8.570 1.00 0.00 H new ATOM 0 HE1 TYR A 175 4.217 -7.454 3.659 1.00 0.00 H new ATOM 0 HE2 TYR A 175 5.149 -9.269 7.402 1.00 0.00 H new ATOM 0 HH TYR A 175 5.793 -10.104 5.461 1.00 0.00 H new ATOM 350 N PHE A 176 5.047 -4.045 9.302 1.00 0.00 N ATOM 351 CA PHE A 176 5.578 -3.768 10.632 1.00 0.00 C ATOM 352 C PHE A 176 6.423 -2.499 10.634 1.00 0.00 C ATOM 353 O PHE A 176 7.277 -2.312 11.502 1.00 0.00 O ATOM 354 CB PHE A 176 6.408 -4.953 11.126 1.00 0.00 C ATOM 355 CG PHE A 176 7.535 -5.327 10.204 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.707 -4.589 10.182 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.419 -6.419 9.358 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.743 -4.932 9.333 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.450 -6.768 8.508 1.00 0.00 C ATOM 360 CZ PHE A 176 9.614 -6.024 8.495 1.00 0.00 C ATOM 0 H PHE A 176 5.678 -4.565 8.693 1.00 0.00 H new ATOM 0 HA PHE A 176 4.736 -3.616 11.307 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.817 -4.715 12.108 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.754 -5.815 11.254 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.813 -3.736 10.836 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.511 -7.004 9.364 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.651 -4.348 9.324 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.346 -7.621 7.854 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.422 -6.295 7.831 1.00 0.00 H new