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 2.916 1.954 -0.608 1.00 0.00 N ATOM 244 CA ILE A 169 3.954 0.927 -0.703 1.00 0.00 C ATOM 245 C ILE A 169 4.623 0.660 0.648 1.00 0.00 C ATOM 246 O ILE A 169 4.836 -0.489 1.019 1.00 0.00 O ATOM 247 CB ILE A 169 5.028 1.296 -1.764 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.279 0.108 -2.697 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.334 1.748 -1.117 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.786 0.336 -4.108 1.00 0.00 C ATOM 0 HA ILE A 169 3.453 0.012 -1.020 1.00 0.00 H new ATOM 0 HB ILE A 169 4.644 2.134 -2.345 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.348 -0.104 -2.724 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.789 -0.775 -2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.058 1.997 -1.893 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.149 2.626 -0.499 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.730 0.944 -0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.996 -0.545 -4.714 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.711 0.518 -4.093 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.294 1.200 -4.536 1.00 0.00 H new ATOM 262 N ILE A 170 4.964 1.723 1.365 1.00 0.00 N ATOM 263 CA ILE A 170 5.625 1.606 2.664 1.00 0.00 C ATOM 264 C ILE A 170 4.664 1.125 3.747 1.00 0.00 C ATOM 265 O ILE A 170 4.984 0.222 4.520 1.00 0.00 O ATOM 266 CB ILE A 170 6.230 2.955 3.105 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.903 3.658 1.924 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.223 2.747 4.239 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.007 4.663 1.229 1.00 0.00 C ATOM 0 H ILE A 170 4.793 2.684 1.068 1.00 0.00 H new ATOM 0 HA ILE A 170 6.419 0.870 2.540 1.00 0.00 H new ATOM 0 HB ILE A 170 5.422 3.592 3.465 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.800 4.166 2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.225 2.909 1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.640 3.708 4.538 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.715 2.292 5.089 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.026 2.091 3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.549 5.123 0.402 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.121 4.157 0.845 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.706 5.434 1.939 1.00 0.00 H new ATOM 281 N LEU A 171 3.486 1.737 3.798 1.00 0.00 N ATOM 282 CA LEU A 171 2.467 1.382 4.786 1.00 0.00 C ATOM 283 C LEU A 171 1.886 -0.004 4.536 1.00 0.00 C ATOM 284 O LEU A 171 1.023 -0.473 5.278 1.00 0.00 O ATOM 285 CB LEU A 171 1.344 2.402 4.743 1.00 0.00 C ATOM 286 CG LEU A 171 1.678 3.769 5.349 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.517 4.872 4.313 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.800 4.046 6.562 1.00 0.00 C ATOM 0 H LEU A 171 3.210 2.486 3.164 1.00 0.00 H new ATOM 0 HA LEU A 171 2.946 1.376 5.765 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.046 2.546 3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.482 1.991 5.268 1.00 0.00 H new ATOM 0 HG LEU A 171 2.719 3.752 5.672 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.759 5.834 4.765 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.189 4.685 3.475 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.487 4.888 3.956 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.052 5.021 6.979 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.248 4.039 6.262 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.966 3.276 7.315 1.00 0.00 H new ATOM 300 N ASP A 172 2.365 -0.648 3.494 1.00 0.00 N ATOM 301 CA ASP A 172 1.907 -1.977 3.129 1.00 0.00 C ATOM 302 C ASP A 172 3.045 -2.782 2.510 1.00 0.00 C ATOM 303 O ASP A 172 2.821 -3.836 1.915 1.00 0.00 O ATOM 304 CB ASP A 172 0.736 -1.887 2.148 1.00 0.00 C ATOM 305 CG ASP A 172 -0.401 -2.820 2.519 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.121 -3.918 3.043 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.570 -2.452 2.282 1.00 0.00 O ATOM 0 H ASP A 172 3.082 -0.269 2.875 1.00 0.00 H new ATOM 0 HA ASP A 172 1.570 -2.484 4.033 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.367 -0.862 2.120 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.087 -2.127 1.144 1.00 0.00 H new ATOM 312 N ALA A 173 4.274 -2.298 2.692 1.00 0.00 N ATOM 313 CA ALA A 173 5.446 -2.995 2.191 1.00 0.00 C ATOM 314 C ALA A 173 5.780 -4.115 3.156 1.00 0.00 C ATOM 315 O ALA A 173 5.995 -5.260 2.760 1.00 0.00 O ATOM 316 CB ALA A 173 6.628 -2.043 2.052 1.00 0.00 C ATOM 0 H ALA A 173 4.478 -1.427 3.182 1.00 0.00 H new ATOM 0 HA ALA A 173 5.236 -3.401 1.202 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.493 -2.589 1.675 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.372 -1.244 1.356 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.866 -1.614 3.025 1.00 0.00 H new ATOM 322 N GLY A 174 5.791 -3.764 4.437 1.00 0.00 N ATOM 323 CA GLY A 174 6.066 -4.735 5.476 1.00 0.00 C ATOM 324 C GLY A 174 5.023 -4.698 6.579 1.00 0.00 C ATOM 325 O GLY A 174 4.848 -5.673 7.310 1.00 0.00 O ATOM 0 H GLY A 174 5.613 -2.818 4.774 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.097 -5.734 5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.051 -4.542 5.901 1.00 0.00 H new ATOM 329 N TYR A 175 4.334 -3.560 6.705 1.00 0.00 N ATOM 330 CA TYR A 175 3.309 -3.372 7.729 1.00 0.00 C ATOM 331 C TYR A 175 3.928 -3.244 9.120 1.00 0.00 C ATOM 332 O TYR A 175 3.260 -2.835 10.069 1.00 0.00 O ATOM 333 CB TYR A 175 2.299 -4.522 7.709 1.00 0.00 C ATOM 334 CG TYR A 175 1.105 -4.292 8.609 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.282 -3.186 8.434 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.805 -5.178 9.636 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.807 -2.970 9.256 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.283 -4.968 10.462 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.085 -3.864 10.268 1.00 0.00 C ATOM 340 OH TYR A 175 -2.168 -3.652 11.091 1.00 0.00 O ATOM 0 H TYR A 175 4.472 -2.749 6.102 1.00 0.00 H new ATOM 0 HA TYR A 175 2.787 -2.443 7.500 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.950 -4.671 6.687 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.801 -5.441 8.012 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.497 -2.484 7.642 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.431 -6.044 9.791 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.437 -2.106 9.107 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.504 -5.666 11.256 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.224 -4.374 11.751 1.00 0.00 H new ATOM 350 N PHE A 176 5.213 -3.574 9.232 1.00 0.00 N ATOM 351 CA PHE A 176 5.919 -3.473 10.498 1.00 0.00 C ATOM 352 C PHE A 176 6.670 -2.149 10.576 1.00 0.00 C ATOM 353 O PHE A 176 7.233 -1.804 11.615 1.00 0.00 O ATOM 354 CB PHE A 176 6.895 -4.642 10.659 1.00 0.00 C ATOM 355 CG PHE A 176 7.344 -4.861 12.075 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.423 -4.923 13.109 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.690 -5.008 12.373 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.836 -5.128 14.412 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.109 -5.213 13.674 1.00 0.00 C ATOM 360 CZ PHE A 176 8.180 -5.273 14.695 1.00 0.00 C ATOM 0 H PHE A 176 5.783 -3.914 8.457 1.00 0.00 H new ATOM 0 HA PHE A 176 5.190 -3.514 11.307 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.421 -5.553 10.292 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.769 -4.463 10.033 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.371 -4.810 12.894 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.420 -4.962 11.579 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.108 -5.175 15.208 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.161 -5.326 13.892 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.504 -5.433 15.713 1.00 0.00 H new