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 3.118 2.616 0.296 1.00 0.00 N ATOM 244 CA ILE A 169 4.361 1.904 0.046 1.00 0.00 C ATOM 245 C ILE A 169 4.971 1.357 1.336 1.00 0.00 C ATOM 246 O ILE A 169 5.436 0.223 1.371 1.00 0.00 O ATOM 247 CB ILE A 169 5.390 2.805 -0.657 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.685 4.034 0.196 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.885 3.212 -2.034 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.657 5.002 -0.443 1.00 0.00 C ATOM 0 HA ILE A 169 4.112 1.067 -0.606 1.00 0.00 H new ATOM 0 HB ILE A 169 6.317 2.246 -0.785 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.750 4.555 0.401 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.087 3.710 1.156 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.624 3.849 -2.519 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.721 2.321 -2.640 1.00 0.00 H new ATOM 0 HG23 ILE A 169 3.947 3.758 -1.931 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.817 5.850 0.223 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.607 4.498 -0.623 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.249 5.356 -1.390 1.00 0.00 H new ATOM 262 N ILE A 170 4.971 2.180 2.381 1.00 0.00 N ATOM 263 CA ILE A 170 5.534 1.805 3.678 1.00 0.00 C ATOM 264 C ILE A 170 4.609 0.874 4.455 1.00 0.00 C ATOM 265 O ILE A 170 5.045 -0.147 4.984 1.00 0.00 O ATOM 266 CB ILE A 170 5.826 3.049 4.541 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.576 4.101 3.723 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.623 2.664 5.779 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.684 5.205 3.198 1.00 0.00 C ATOM 0 H ILE A 170 4.583 3.123 2.355 1.00 0.00 H new ATOM 0 HA ILE A 170 6.465 1.279 3.466 1.00 0.00 H new ATOM 0 HB ILE A 170 4.877 3.477 4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.359 4.540 4.341 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.069 3.613 2.883 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.820 3.554 6.376 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.052 1.949 6.371 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.568 2.213 5.477 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.282 5.916 2.627 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.916 4.777 2.554 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.210 5.719 4.034 1.00 0.00 H new ATOM 281 N LEU A 171 3.328 1.224 4.523 1.00 0.00 N ATOM 282 CA LEU A 171 2.361 0.400 5.237 1.00 0.00 C ATOM 283 C LEU A 171 2.244 -0.954 4.555 1.00 0.00 C ATOM 284 O LEU A 171 2.429 -2.000 5.174 1.00 0.00 O ATOM 285 CB LEU A 171 0.994 1.089 5.274 1.00 0.00 C ATOM 286 CG LEU A 171 -0.160 0.211 5.761 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.069 -0.220 7.201 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.484 0.946 5.625 1.00 0.00 C ATOM 0 H LEU A 171 2.939 2.065 4.096 1.00 0.00 H new ATOM 0 HA LEU A 171 2.704 0.260 6.262 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.062 1.964 5.920 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.759 1.450 4.273 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.200 -0.683 5.138 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.762 -0.844 7.531 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.997 -0.787 7.268 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.136 0.662 7.838 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.293 0.306 5.976 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.457 1.858 6.222 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.652 1.202 4.579 1.00 0.00 H new ATOM 300 N ASP A 172 1.958 -0.914 3.263 1.00 0.00 N ATOM 301 CA ASP A 172 1.833 -2.120 2.463 1.00 0.00 C ATOM 302 C ASP A 172 3.205 -2.745 2.202 1.00 0.00 C ATOM 303 O ASP A 172 3.300 -3.817 1.603 1.00 0.00 O ATOM 304 CB ASP A 172 1.135 -1.810 1.138 1.00 0.00 C ATOM 305 CG ASP A 172 0.297 -2.974 0.642 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.893 -3.051 1.017 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.829 -3.806 -0.122 1.00 0.00 O ATOM 0 H ASP A 172 1.807 -0.050 2.743 1.00 0.00 H new ATOM 0 HA ASP A 172 1.229 -2.836 3.021 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.499 -0.934 1.262 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.883 -1.557 0.386 1.00 0.00 H new ATOM 312 N ALA A 173 4.268 -2.080 2.663 1.00 0.00 N ATOM 313 CA ALA A 173 5.618 -2.593 2.478 1.00 0.00 C ATOM 314 C ALA A 173 5.842 -3.782 3.401 1.00 0.00 C ATOM 315 O ALA A 173 5.853 -4.935 2.968 1.00 0.00 O ATOM 316 CB ALA A 173 6.652 -1.513 2.762 1.00 0.00 C ATOM 0 H ALA A 173 4.216 -1.192 3.163 1.00 0.00 H new ATOM 0 HA ALA A 173 5.731 -2.909 1.441 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.653 -1.920 2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.499 -0.675 2.082 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.546 -1.169 3.791 1.00 0.00 H new ATOM 322 N GLY A 174 5.994 -3.482 4.684 1.00 0.00 N ATOM 323 CA GLY A 174 6.186 -4.515 5.682 1.00 0.00 C ATOM 324 C GLY A 174 5.067 -4.512 6.709 1.00 0.00 C ATOM 325 O GLY A 174 4.920 -5.459 7.482 1.00 0.00 O ATOM 0 H GLY A 174 5.987 -2.531 5.054 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.231 -5.489 5.195 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.142 -4.365 6.184 1.00 0.00 H new ATOM 329 N TYR A 175 4.275 -3.437 6.713 1.00 0.00 N ATOM 330 CA TYR A 175 3.156 -3.290 7.642 1.00 0.00 C ATOM 331 C TYR A 175 3.641 -2.918 9.044 1.00 0.00 C ATOM 332 O TYR A 175 3.087 -2.022 9.680 1.00 0.00 O ATOM 333 CB TYR A 175 2.326 -4.574 7.700 1.00 0.00 C ATOM 334 CG TYR A 175 0.876 -4.339 8.056 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.008 -3.735 7.154 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.375 -4.719 9.294 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.317 -3.516 7.477 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.950 -4.505 9.625 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.791 -3.903 8.713 1.00 0.00 C ATOM 340 OH TYR A 175 -3.110 -3.686 9.039 1.00 0.00 O ATOM 0 H TYR A 175 4.392 -2.649 6.076 1.00 0.00 H new ATOM 0 HA TYR A 175 2.528 -2.480 7.271 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.378 -5.075 6.733 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.767 -5.250 8.433 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.376 -3.432 6.185 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.032 -5.190 10.011 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.978 -3.044 6.765 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.324 -4.807 10.592 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.282 -4.018 9.945 1.00 0.00 H new ATOM 350 N PHE A 176 4.676 -3.605 9.523 1.00 0.00 N ATOM 351 CA PHE A 176 5.222 -3.332 10.848 1.00 0.00 C ATOM 352 C PHE A 176 6.395 -2.356 10.768 1.00 0.00 C ATOM 353 O PHE A 176 6.871 -1.862 11.789 1.00 0.00 O ATOM 354 CB PHE A 176 5.670 -4.630 11.519 1.00 0.00 C ATOM 355 CG PHE A 176 4.602 -5.259 12.369 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.261 -4.712 13.595 1.00 0.00 C ATOM 357 CD2 PHE A 176 3.940 -6.398 11.940 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.277 -5.289 14.377 1.00 0.00 C ATOM 359 CE2 PHE A 176 2.957 -6.979 12.718 1.00 0.00 C ATOM 360 CZ PHE A 176 2.625 -6.424 13.937 1.00 0.00 C ATOM 0 H PHE A 176 5.151 -4.351 9.015 1.00 0.00 H new ATOM 0 HA PHE A 176 4.434 -2.875 11.447 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.979 -5.340 10.752 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.545 -4.428 12.137 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.769 -3.825 13.944 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.195 -6.837 10.987 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.019 -4.852 15.331 1.00 0.00 H new ATOM 0 HE2 PHE A 176 2.449 -7.867 12.372 1.00 0.00 H new ATOM 0 HZ PHE A 176 1.856 -6.877 14.546 1.00 0.00 H new