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 2.742 2.614 0.703 1.00 0.00 N ATOM 244 CA ILE A 169 3.792 1.821 0.072 1.00 0.00 C ATOM 245 C ILE A 169 4.750 1.261 1.121 1.00 0.00 C ATOM 246 O ILE A 169 5.086 0.079 1.102 1.00 0.00 O ATOM 247 CB ILE A 169 4.573 2.653 -0.974 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.244 1.729 -1.992 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.604 3.557 -0.309 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.304 0.832 -1.390 1.00 0.00 C ATOM 0 HA ILE A 169 3.312 0.990 -0.444 1.00 0.00 H new ATOM 0 HB ILE A 169 3.861 3.293 -1.495 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.482 1.110 -2.466 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.696 2.335 -2.777 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.134 4.127 -1.072 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.101 4.243 0.372 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.315 2.948 0.249 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.736 0.205 -2.170 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.086 1.444 -0.941 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.854 0.200 -0.625 1.00 0.00 H new ATOM 262 N ILE A 170 5.174 2.127 2.036 1.00 0.00 N ATOM 263 CA ILE A 170 6.084 1.744 3.111 1.00 0.00 C ATOM 264 C ILE A 170 5.336 1.012 4.218 1.00 0.00 C ATOM 265 O ILE A 170 5.808 0.003 4.742 1.00 0.00 O ATOM 266 CB ILE A 170 6.797 2.971 3.716 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.446 3.808 2.612 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.837 2.535 4.738 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.673 5.062 2.269 1.00 0.00 C ATOM 0 H ILE A 170 4.899 3.109 2.054 1.00 0.00 H new ATOM 0 HA ILE A 170 6.831 1.083 2.673 1.00 0.00 H new ATOM 0 HB ILE A 170 6.055 3.586 4.225 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.453 4.086 2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.546 3.196 1.715 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.329 3.414 5.154 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.349 1.979 5.539 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.578 1.899 4.254 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.192 5.605 1.479 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.674 4.792 1.927 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.595 5.695 3.153 1.00 0.00 H new ATOM 281 N LEU A 171 4.158 1.522 4.562 1.00 0.00 N ATOM 282 CA LEU A 171 3.338 0.909 5.598 1.00 0.00 C ATOM 283 C LEU A 171 2.905 -0.477 5.147 1.00 0.00 C ATOM 284 O LEU A 171 3.182 -1.477 5.807 1.00 0.00 O ATOM 285 CB LEU A 171 2.113 1.779 5.888 1.00 0.00 C ATOM 286 CG LEU A 171 2.423 3.231 6.254 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.145 3.982 6.592 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.401 3.289 7.417 1.00 0.00 C ATOM 0 H LEU A 171 3.751 2.356 4.139 1.00 0.00 H new ATOM 0 HA LEU A 171 3.923 0.822 6.514 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.465 1.772 5.011 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.550 1.327 6.704 1.00 0.00 H new ATOM 0 HG LEU A 171 2.884 3.712 5.392 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.386 5.013 6.850 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.477 3.970 5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.654 3.502 7.438 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.611 4.330 7.664 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.966 2.791 8.283 1.00 0.00 H new ATOM 0 HD23 LEU A 171 4.328 2.788 7.138 1.00 0.00 H new ATOM 300 N ASP A 172 2.244 -0.520 3.998 1.00 0.00 N ATOM 301 CA ASP A 172 1.786 -1.772 3.416 1.00 0.00 C ATOM 302 C ASP A 172 2.952 -2.557 2.811 1.00 0.00 C ATOM 303 O ASP A 172 2.752 -3.627 2.236 1.00 0.00 O ATOM 304 CB ASP A 172 0.727 -1.505 2.345 1.00 0.00 C ATOM 305 CG ASP A 172 -0.640 -1.233 2.943 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.909 -1.724 4.059 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.441 -0.528 2.295 1.00 0.00 O ATOM 0 H ASP A 172 2.012 0.307 3.447 1.00 0.00 H new ATOM 0 HA ASP A 172 1.345 -2.371 4.213 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.033 -0.652 1.740 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.665 -2.364 1.677 1.00 0.00 H new ATOM 312 N ALA A 173 4.173 -2.030 2.945 1.00 0.00 N ATOM 313 CA ALA A 173 5.349 -2.703 2.409 1.00 0.00 C ATOM 314 C ALA A 173 5.676 -3.922 3.260 1.00 0.00 C ATOM 315 O ALA A 173 5.653 -5.056 2.783 1.00 0.00 O ATOM 316 CB ALA A 173 6.540 -1.755 2.367 1.00 0.00 C ATOM 0 H ALA A 173 4.367 -1.147 3.417 1.00 0.00 H new ATOM 0 HA ALA A 173 5.134 -3.024 1.390 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.407 -2.278 1.964 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.303 -0.901 1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.763 -1.406 3.375 1.00 0.00 H new ATOM 322 N GLY A 174 5.955 -3.672 4.533 1.00 0.00 N ATOM 323 CA GLY A 174 6.258 -4.744 5.461 1.00 0.00 C ATOM 324 C GLY A 174 5.211 -4.849 6.556 1.00 0.00 C ATOM 325 O GLY A 174 5.186 -5.820 7.310 1.00 0.00 O ATOM 0 H GLY A 174 5.977 -2.738 4.942 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.315 -5.689 4.920 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.237 -4.573 5.908 1.00 0.00 H new ATOM 329 N TYR A 175 4.343 -3.833 6.638 1.00 0.00 N ATOM 330 CA TYR A 175 3.273 -3.783 7.636 1.00 0.00 C ATOM 331 C TYR A 175 3.810 -3.500 9.045 1.00 0.00 C ATOM 332 O TYR A 175 3.051 -3.111 9.933 1.00 0.00 O ATOM 333 CB TYR A 175 2.467 -5.089 7.629 1.00 0.00 C ATOM 334 CG TYR A 175 1.456 -5.191 8.751 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.174 -4.678 8.606 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.787 -5.801 9.953 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.750 -4.771 9.628 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.868 -5.898 10.980 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.398 -5.381 10.814 1.00 0.00 C ATOM 340 OH TYR A 175 -1.316 -5.476 11.835 1.00 0.00 O ATOM 0 H TYR A 175 4.364 -3.026 6.015 1.00 0.00 H new ATOM 0 HA TYR A 175 2.617 -2.956 7.362 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.947 -5.179 6.675 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.156 -5.931 7.697 1.00 0.00 H new ATOM 0 HD1 TYR A 175 -0.105 -4.199 7.679 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.779 -6.206 10.088 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.744 -4.368 9.499 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.141 -6.377 11.909 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.909 -5.934 12.600 1.00 0.00 H new ATOM 350 N PHE A 176 5.111 -3.690 9.250 1.00 0.00 N ATOM 351 CA PHE A 176 5.723 -3.445 10.552 1.00 0.00 C ATOM 352 C PHE A 176 6.415 -2.085 10.584 1.00 0.00 C ATOM 353 O PHE A 176 6.695 -1.545 11.655 1.00 0.00 O ATOM 354 CB PHE A 176 6.728 -4.551 10.881 1.00 0.00 C ATOM 355 CG PHE A 176 6.693 -4.983 12.319 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.487 -5.248 12.947 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.866 -5.124 13.042 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.451 -5.647 14.270 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.837 -5.522 14.365 1.00 0.00 C ATOM 360 CZ PHE A 176 6.628 -5.784 14.979 1.00 0.00 C ATOM 0 H PHE A 176 5.760 -4.012 8.532 1.00 0.00 H new ATOM 0 HA PHE A 176 4.933 -3.445 11.303 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.528 -5.414 10.246 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.732 -4.203 10.639 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.564 -5.142 12.396 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.814 -4.921 12.566 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.504 -5.851 14.748 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.759 -5.628 14.918 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.603 -6.096 16.013 1.00 0.00 H new