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 3.005 2.427 -0.242 1.00 0.00 N ATOM 244 CA ILE A 169 4.075 1.444 -0.372 1.00 0.00 C ATOM 245 C ILE A 169 4.617 1.032 0.996 1.00 0.00 C ATOM 246 O ILE A 169 4.812 -0.151 1.265 1.00 0.00 O ATOM 247 CB ILE A 169 5.227 1.981 -1.254 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.013 0.821 -1.869 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.152 2.898 -0.464 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.734 0.616 -3.342 1.00 0.00 C ATOM 0 HA ILE A 169 3.647 0.566 -0.856 1.00 0.00 H new ATOM 0 HB ILE A 169 4.786 2.570 -2.058 1.00 0.00 H new ATOM 0 HG12 ILE A 169 7.079 1.001 -1.731 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.773 -0.096 -1.331 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.950 3.257 -1.114 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.584 3.747 -0.083 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.585 2.347 0.371 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.325 -0.222 -3.711 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.674 0.404 -3.486 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.001 1.518 -3.892 1.00 0.00 H new ATOM 262 N ILE A 170 4.862 2.022 1.848 1.00 0.00 N ATOM 263 CA ILE A 170 5.390 1.782 3.190 1.00 0.00 C ATOM 264 C ILE A 170 4.330 1.174 4.104 1.00 0.00 C ATOM 265 O ILE A 170 4.621 0.286 4.906 1.00 0.00 O ATOM 266 CB ILE A 170 5.909 3.082 3.836 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.737 3.892 2.834 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.730 2.765 5.077 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.067 5.175 2.393 1.00 0.00 C ATOM 0 H ILE A 170 4.702 3.006 1.632 1.00 0.00 H new ATOM 0 HA ILE A 170 6.217 1.082 3.075 1.00 0.00 H new ATOM 0 HB ILE A 170 5.051 3.685 4.133 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.702 4.131 3.281 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.936 3.276 1.957 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.090 3.693 5.522 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.109 2.233 5.798 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.580 2.141 4.801 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.710 5.696 1.684 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.115 4.943 1.916 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.893 5.811 3.261 1.00 0.00 H new ATOM 281 N LEU A 171 3.099 1.658 3.972 1.00 0.00 N ATOM 282 CA LEU A 171 1.984 1.168 4.781 1.00 0.00 C ATOM 283 C LEU A 171 1.608 -0.262 4.414 1.00 0.00 C ATOM 284 O LEU A 171 0.721 -0.861 5.021 1.00 0.00 O ATOM 285 CB LEU A 171 0.776 2.069 4.584 1.00 0.00 C ATOM 286 CG LEU A 171 -0.401 1.802 5.528 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.944 3.107 6.089 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.498 1.031 4.808 1.00 0.00 C ATOM 0 H LEU A 171 2.846 2.392 3.310 1.00 0.00 H new ATOM 0 HA LEU A 171 2.299 1.180 5.824 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.092 3.105 4.708 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.428 1.963 3.557 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.043 1.195 6.360 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.779 2.896 6.757 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.158 3.620 6.642 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.285 3.741 5.271 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.326 0.850 5.494 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.852 1.612 3.957 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.103 0.078 4.457 1.00 0.00 H new ATOM 300 N ASP A 172 2.290 -0.796 3.421 1.00 0.00 N ATOM 301 CA ASP A 172 2.050 -2.150 2.956 1.00 0.00 C ATOM 302 C ASP A 172 3.347 -2.764 2.442 1.00 0.00 C ATOM 303 O ASP A 172 3.337 -3.795 1.770 1.00 0.00 O ATOM 304 CB ASP A 172 0.988 -2.155 1.855 1.00 0.00 C ATOM 305 CG ASP A 172 -0.376 -2.566 2.372 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.433 -3.361 3.333 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.389 -2.090 1.817 1.00 0.00 O ATOM 0 H ASP A 172 3.026 -0.305 2.913 1.00 0.00 H new ATOM 0 HA ASP A 172 1.685 -2.747 3.791 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.922 -1.161 1.413 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.294 -2.837 1.062 1.00 0.00 H new ATOM 312 N ALA A 173 4.470 -2.138 2.799 1.00 0.00 N ATOM 313 CA ALA A 173 5.778 -2.637 2.416 1.00 0.00 C ATOM 314 C ALA A 173 6.178 -3.742 3.376 1.00 0.00 C ATOM 315 O ALA A 173 6.629 -4.813 2.971 1.00 0.00 O ATOM 316 CB ALA A 173 6.811 -1.521 2.433 1.00 0.00 C ATOM 0 H ALA A 173 4.492 -1.283 3.354 1.00 0.00 H new ATOM 0 HA ALA A 173 5.731 -3.028 1.400 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.783 -1.920 2.142 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.515 -0.741 1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.877 -1.101 3.437 1.00 0.00 H new ATOM 322 N GLY A 174 5.987 -3.464 4.664 1.00 0.00 N ATOM 323 CA GLY A 174 6.309 -4.434 5.693 1.00 0.00 C ATOM 324 C GLY A 174 5.301 -4.441 6.834 1.00 0.00 C ATOM 325 O GLY A 174 5.453 -5.207 7.780 1.00 0.00 O ATOM 0 H GLY A 174 5.614 -2.581 5.012 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.354 -5.428 5.248 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.300 -4.218 6.092 1.00 0.00 H new ATOM 329 N TYR A 175 4.275 -3.583 6.733 1.00 0.00 N ATOM 330 CA TYR A 175 3.211 -3.456 7.738 1.00 0.00 C ATOM 331 C TYR A 175 3.744 -3.138 9.137 1.00 0.00 C ATOM 332 O TYR A 175 3.291 -2.186 9.772 1.00 0.00 O ATOM 333 CB TYR A 175 2.318 -4.706 7.776 1.00 0.00 C ATOM 334 CG TYR A 175 3.042 -6.001 8.066 1.00 0.00 C ATOM 335 CD1 TYR A 175 3.302 -6.398 9.373 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.457 -6.834 7.033 1.00 0.00 C ATOM 337 CE1 TYR A 175 3.958 -7.585 9.640 1.00 0.00 C ATOM 338 CE2 TYR A 175 4.112 -8.023 7.293 1.00 0.00 C ATOM 339 CZ TYR A 175 4.360 -8.393 8.598 1.00 0.00 C ATOM 340 OH TYR A 175 5.013 -9.576 8.862 1.00 0.00 O ATOM 0 H TYR A 175 4.160 -2.950 5.941 1.00 0.00 H new ATOM 0 HA TYR A 175 2.607 -2.605 7.425 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.548 -4.561 8.533 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.809 -4.799 6.817 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.986 -5.769 10.192 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.264 -6.547 6.010 1.00 0.00 H new ATOM 0 HE1 TYR A 175 4.155 -7.878 10.661 1.00 0.00 H new ATOM 0 HE2 TYR A 175 4.428 -8.659 6.479 1.00 0.00 H new ATOM 0 HH TYR A 175 5.227 -10.027 8.019 1.00 0.00 H new ATOM 350 N PHE A 176 4.686 -3.933 9.621 1.00 0.00 N ATOM 351 CA PHE A 176 5.247 -3.721 10.951 1.00 0.00 C ATOM 352 C PHE A 176 6.494 -2.836 10.906 1.00 0.00 C ATOM 353 O PHE A 176 7.222 -2.732 11.893 1.00 0.00 O ATOM 354 CB PHE A 176 5.569 -5.068 11.614 1.00 0.00 C ATOM 355 CG PHE A 176 6.812 -5.754 11.095 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.367 -5.411 9.870 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.419 -6.750 11.842 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.502 -6.047 9.405 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.554 -7.391 11.380 1.00 0.00 C ATOM 360 CZ PHE A 176 9.095 -7.039 10.159 1.00 0.00 C ATOM 0 H PHE A 176 5.078 -4.728 9.117 1.00 0.00 H new ATOM 0 HA PHE A 176 4.497 -3.201 11.547 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.680 -4.911 12.687 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.719 -5.736 11.476 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.906 -4.638 9.273 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.001 -7.030 12.798 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.925 -5.768 8.451 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.017 -8.166 11.973 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.980 -7.539 9.795 1.00 0.00 H new