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 2.347 2.101 -0.020 1.00 0.00 N ATOM 244 CA ILE A 169 3.323 1.163 -0.557 1.00 0.00 C ATOM 245 C ILE A 169 4.396 0.839 0.479 1.00 0.00 C ATOM 246 O ILE A 169 4.826 -0.304 0.612 1.00 0.00 O ATOM 247 CB ILE A 169 3.992 1.724 -1.832 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.520 0.580 -2.701 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.113 2.698 -1.487 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.171 1.043 -3.987 1.00 0.00 C ATOM 0 HA ILE A 169 2.787 0.249 -0.813 1.00 0.00 H new ATOM 0 HB ILE A 169 3.238 2.273 -2.395 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.243 0.002 -2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.696 -0.091 -2.943 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.563 3.075 -2.405 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.707 3.531 -0.913 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.871 2.185 -0.895 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.521 0.178 -4.550 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.445 1.595 -4.584 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.017 1.690 -3.754 1.00 0.00 H new ATOM 262 N ILE A 170 4.825 1.872 1.190 1.00 0.00 N ATOM 263 CA ILE A 170 5.859 1.745 2.213 1.00 0.00 C ATOM 264 C ILE A 170 5.319 1.113 3.494 1.00 0.00 C ATOM 265 O ILE A 170 5.886 0.148 4.007 1.00 0.00 O ATOM 266 CB ILE A 170 6.480 3.114 2.559 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.623 3.974 1.299 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.830 2.929 3.239 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.527 5.006 1.143 1.00 0.00 C ATOM 0 H ILE A 170 4.468 2.821 1.076 1.00 0.00 H new ATOM 0 HA ILE A 170 6.625 1.094 1.792 1.00 0.00 H new ATOM 0 HB ILE A 170 5.814 3.630 3.251 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.588 4.481 1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.626 3.324 0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.255 3.904 3.476 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.699 2.357 4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.504 2.393 2.570 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.693 5.578 0.230 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.561 4.505 1.087 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.537 5.680 2.000 1.00 0.00 H new ATOM 281 N LEU A 171 4.225 1.662 4.012 1.00 0.00 N ATOM 282 CA LEU A 171 3.626 1.143 5.236 1.00 0.00 C ATOM 283 C LEU A 171 3.112 -0.275 5.005 1.00 0.00 C ATOM 284 O LEU A 171 3.461 -1.202 5.735 1.00 0.00 O ATOM 285 CB LEU A 171 2.501 2.084 5.709 1.00 0.00 C ATOM 286 CG LEU A 171 1.154 1.430 6.049 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.469 2.184 7.177 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.259 1.384 4.816 1.00 0.00 C ATOM 0 H LEU A 171 3.738 2.461 3.606 1.00 0.00 H new ATOM 0 HA LEU A 171 4.380 1.100 6.022 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.853 2.618 6.592 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.331 2.829 4.932 1.00 0.00 H new ATOM 0 HG LEU A 171 1.338 0.408 6.379 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.484 1.708 7.406 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.104 2.169 8.063 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.295 3.216 6.872 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.692 0.918 5.074 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.081 2.398 4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.747 0.804 4.033 1.00 0.00 H new ATOM 300 N ASP A 172 2.295 -0.436 3.973 1.00 0.00 N ATOM 301 CA ASP A 172 1.744 -1.736 3.621 1.00 0.00 C ATOM 302 C ASP A 172 2.796 -2.626 2.953 1.00 0.00 C ATOM 303 O ASP A 172 2.485 -3.734 2.515 1.00 0.00 O ATOM 304 CB ASP A 172 0.537 -1.571 2.695 1.00 0.00 C ATOM 305 CG ASP A 172 -0.572 -2.554 3.012 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.403 -3.756 2.714 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.611 -2.123 3.556 1.00 0.00 O ATOM 0 H ASP A 172 1.998 0.324 3.361 1.00 0.00 H new ATOM 0 HA ASP A 172 1.425 -2.221 4.544 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.153 -0.554 2.780 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.854 -1.706 1.661 1.00 0.00 H new ATOM 312 N ALA A 173 4.041 -2.149 2.880 1.00 0.00 N ATOM 313 CA ALA A 173 5.110 -2.927 2.268 1.00 0.00 C ATOM 314 C ALA A 173 5.453 -4.107 3.165 1.00 0.00 C ATOM 315 O ALA A 173 5.303 -5.265 2.775 1.00 0.00 O ATOM 316 CB ALA A 173 6.340 -2.062 2.033 1.00 0.00 C ATOM 0 H ALA A 173 4.328 -1.237 3.234 1.00 0.00 H new ATOM 0 HA ALA A 173 4.771 -3.297 1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.126 -2.663 1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.083 -1.236 1.370 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.694 -1.666 2.985 1.00 0.00 H new ATOM 322 N GLY A 174 5.880 -3.802 4.384 1.00 0.00 N ATOM 323 CA GLY A 174 6.197 -4.841 5.340 1.00 0.00 C ATOM 324 C GLY A 174 5.168 -4.886 6.453 1.00 0.00 C ATOM 325 O GLY A 174 5.072 -5.871 7.185 1.00 0.00 O ATOM 0 H GLY A 174 6.012 -2.850 4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.234 -5.806 4.835 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.186 -4.663 5.761 1.00 0.00 H new ATOM 329 N TYR A 175 4.398 -3.801 6.578 1.00 0.00 N ATOM 330 CA TYR A 175 3.364 -3.685 7.602 1.00 0.00 C ATOM 331 C TYR A 175 3.976 -3.491 8.991 1.00 0.00 C ATOM 332 O TYR A 175 3.275 -3.139 9.941 1.00 0.00 O ATOM 333 CB TYR A 175 2.460 -4.919 7.596 1.00 0.00 C ATOM 334 CG TYR A 175 1.159 -4.720 8.340 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.068 -4.988 9.700 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.024 -4.262 7.683 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.119 -4.807 10.383 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.165 -4.078 8.361 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.233 -4.352 9.710 1.00 0.00 C ATOM 340 OH TYR A 175 -2.416 -4.171 10.387 1.00 0.00 O ATOM 0 H TYR A 175 4.476 -2.983 5.973 1.00 0.00 H new ATOM 0 HA TYR A 175 2.765 -2.805 7.368 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.240 -5.193 6.564 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.999 -5.756 8.040 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.938 -5.343 10.231 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.072 -4.047 6.626 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.174 -5.021 11.440 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.039 -3.721 7.836 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.101 -3.845 9.767 1.00 0.00 H new ATOM 350 N PHE A 176 5.283 -3.710 9.102 1.00 0.00 N ATOM 351 CA PHE A 176 5.984 -3.549 10.367 1.00 0.00 C ATOM 352 C PHE A 176 6.661 -2.182 10.424 1.00 0.00 C ATOM 353 O PHE A 176 7.579 -1.963 11.214 1.00 0.00 O ATOM 354 CB PHE A 176 7.022 -4.663 10.529 1.00 0.00 C ATOM 355 CG PHE A 176 7.717 -4.661 11.861 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.089 -5.171 12.987 1.00 0.00 C ATOM 357 CD2 PHE A 176 9.002 -4.156 11.987 1.00 0.00 C ATOM 358 CE1 PHE A 176 7.729 -5.175 14.213 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.646 -4.159 13.209 1.00 0.00 C ATOM 360 CZ PHE A 176 9.009 -4.668 14.323 1.00 0.00 C ATOM 0 H PHE A 176 5.878 -4.001 8.326 1.00 0.00 H new ATOM 0 HA PHE A 176 5.265 -3.613 11.184 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.531 -5.626 10.388 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.769 -4.567 9.741 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.089 -5.570 12.906 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.505 -3.756 11.119 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.229 -5.574 15.083 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.647 -3.763 13.293 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.511 -4.670 15.279 1.00 0.00 H new