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 2.619 2.439 -0.127 1.00 0.00 N ATOM 244 CA ILE A 169 3.525 1.302 -0.353 1.00 0.00 C ATOM 245 C ILE A 169 4.361 0.978 0.874 1.00 0.00 C ATOM 246 O ILE A 169 4.640 -0.183 1.162 1.00 0.00 O ATOM 247 CB ILE A 169 4.500 1.560 -1.532 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.621 0.306 -2.400 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.886 1.990 -1.023 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.064 -0.920 -1.632 1.00 0.00 C ATOM 0 HA ILE A 169 2.873 0.460 -0.586 1.00 0.00 H new ATOM 0 HB ILE A 169 4.095 2.373 -2.135 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.658 0.103 -2.868 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.332 0.498 -3.204 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.548 2.164 -1.872 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.792 2.908 -0.443 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.302 1.204 -0.393 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.128 -1.771 -2.310 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.042 -0.737 -1.186 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.342 -1.137 -0.845 1.00 0.00 H new ATOM 262 N ILE A 170 4.798 2.021 1.550 1.00 0.00 N ATOM 263 CA ILE A 170 5.659 1.894 2.702 1.00 0.00 C ATOM 264 C ILE A 170 4.942 1.297 3.908 1.00 0.00 C ATOM 265 O ILE A 170 5.508 0.474 4.627 1.00 0.00 O ATOM 266 CB ILE A 170 6.242 3.259 3.057 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.107 4.255 3.297 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.190 3.730 1.960 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.111 5.462 2.379 1.00 0.00 C ATOM 0 H ILE A 170 4.563 2.985 1.312 1.00 0.00 H new ATOM 0 HA ILE A 170 6.460 1.203 2.438 1.00 0.00 H new ATOM 0 HB ILE A 170 6.823 3.183 3.976 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.156 3.734 3.184 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.160 4.602 4.329 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.599 4.705 2.226 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.004 3.013 1.850 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.646 3.809 1.019 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.270 6.110 2.626 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.043 6.013 2.507 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.024 5.132 1.344 1.00 0.00 H new ATOM 281 N LEU A 171 3.696 1.688 4.117 1.00 0.00 N ATOM 282 CA LEU A 171 2.922 1.154 5.227 1.00 0.00 C ATOM 283 C LEU A 171 2.677 -0.331 4.995 1.00 0.00 C ATOM 284 O LEU A 171 3.035 -1.174 5.818 1.00 0.00 O ATOM 285 CB LEU A 171 1.592 1.897 5.360 1.00 0.00 C ATOM 286 CG LEU A 171 1.707 3.422 5.403 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.334 4.057 5.558 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.628 3.852 6.535 1.00 0.00 C ATOM 0 H LEU A 171 3.201 2.367 3.539 1.00 0.00 H new ATOM 0 HA LEU A 171 3.480 1.291 6.154 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.952 1.619 4.523 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.093 1.559 6.268 1.00 0.00 H new ATOM 0 HG LEU A 171 2.136 3.764 4.461 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.436 5.142 5.587 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.295 3.774 4.714 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.124 3.711 6.484 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.700 4.939 6.553 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.226 3.499 7.485 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.619 3.426 6.380 1.00 0.00 H new ATOM 300 N ASP A 172 2.087 -0.638 3.844 1.00 0.00 N ATOM 301 CA ASP A 172 1.811 -2.012 3.455 1.00 0.00 C ATOM 302 C ASP A 172 3.081 -2.721 2.979 1.00 0.00 C ATOM 303 O ASP A 172 3.038 -3.892 2.604 1.00 0.00 O ATOM 304 CB ASP A 172 0.752 -2.048 2.352 1.00 0.00 C ATOM 305 CG ASP A 172 -0.563 -1.434 2.794 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.627 -0.193 2.914 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.528 -2.196 3.019 1.00 0.00 O ATOM 0 H ASP A 172 1.789 0.057 3.159 1.00 0.00 H new ATOM 0 HA ASP A 172 1.435 -2.538 4.333 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.124 -1.514 1.477 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.584 -3.081 2.047 1.00 0.00 H new ATOM 312 N ALA A 173 4.215 -2.013 2.995 1.00 0.00 N ATOM 313 CA ALA A 173 5.478 -2.602 2.565 1.00 0.00 C ATOM 314 C ALA A 173 5.958 -3.600 3.605 1.00 0.00 C ATOM 315 O ALA A 173 5.836 -4.812 3.424 1.00 0.00 O ATOM 316 CB ALA A 173 6.532 -1.526 2.344 1.00 0.00 C ATOM 0 H ALA A 173 4.280 -1.041 3.299 1.00 0.00 H new ATOM 0 HA ALA A 173 5.316 -3.117 1.618 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.465 -1.991 2.024 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.189 -0.833 1.575 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.698 -0.983 3.274 1.00 0.00 H new ATOM 322 N GLY A 174 6.474 -3.081 4.711 1.00 0.00 N ATOM 323 CA GLY A 174 6.930 -3.935 5.784 1.00 0.00 C ATOM 324 C GLY A 174 5.793 -4.285 6.724 1.00 0.00 C ATOM 325 O GLY A 174 5.887 -5.238 7.498 1.00 0.00 O ATOM 0 H GLY A 174 6.584 -2.082 4.882 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.357 -4.848 5.370 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.724 -3.435 6.339 1.00 0.00 H new ATOM 329 N TYR A 175 4.712 -3.505 6.648 1.00 0.00 N ATOM 330 CA TYR A 175 3.531 -3.712 7.484 1.00 0.00 C ATOM 331 C TYR A 175 3.828 -3.387 8.945 1.00 0.00 C ATOM 332 O TYR A 175 3.167 -2.542 9.548 1.00 0.00 O ATOM 333 CB TYR A 175 3.027 -5.152 7.358 1.00 0.00 C ATOM 334 CG TYR A 175 1.754 -5.419 8.129 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.760 -5.486 9.517 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.546 -5.606 7.469 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.600 -5.731 10.225 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.620 -5.853 8.171 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.587 -5.914 9.548 1.00 0.00 C ATOM 340 OH TYR A 175 -1.745 -6.160 10.250 1.00 0.00 O ATOM 0 H TYR A 175 4.632 -2.715 6.007 1.00 0.00 H new ATOM 0 HA TYR A 175 2.752 -3.034 7.133 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.858 -5.378 6.305 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.804 -5.832 7.709 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.688 -5.344 10.051 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.517 -5.558 6.390 1.00 0.00 H new ATOM 0 HE1 TYR A 175 0.622 -5.779 11.304 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.551 -5.997 7.643 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.491 -6.264 9.624 1.00 0.00 H new ATOM 350 N PHE A 176 4.826 -4.059 9.510 1.00 0.00 N ATOM 351 CA PHE A 176 5.208 -3.834 10.899 1.00 0.00 C ATOM 352 C PHE A 176 6.322 -2.793 11.002 1.00 0.00 C ATOM 353 O PHE A 176 6.977 -2.672 12.036 1.00 0.00 O ATOM 354 CB PHE A 176 5.645 -5.154 11.552 1.00 0.00 C ATOM 355 CG PHE A 176 7.043 -5.602 11.199 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.661 -5.181 10.029 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.738 -6.453 12.045 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.940 -5.598 9.714 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.017 -6.874 11.734 1.00 0.00 C ATOM 360 CZ PHE A 176 9.619 -6.445 10.567 1.00 0.00 C ATOM 0 H PHE A 176 5.384 -4.763 9.028 1.00 0.00 H new ATOM 0 HA PHE A 176 4.338 -3.449 11.432 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.575 -5.048 12.635 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.944 -5.936 11.262 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.135 -4.519 9.357 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.273 -6.791 12.959 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.408 -5.262 8.801 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.545 -7.538 12.403 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.619 -6.772 10.322 1.00 0.00 H new