USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 31 hydrogens (6 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 5 THR OG1 : rot 180:sc= -0.954 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 7.097 2.784 6.942 1.00 0.00 N HETATM 2 CA DCY A 1 6.869 3.483 5.646 1.00 0.00 C HETATM 3 C DCY A 1 5.815 4.569 5.834 1.00 0.00 C HETATM 4 O DCY A 1 4.716 4.470 5.290 1.00 0.00 O HETATM 5 CB DCY A 1 8.191 4.091 5.157 1.00 0.00 C HETATM 6 SG DCY A 1 7.934 5.820 4.652 1.00 0.00 S HETATM 0 HB3 DCY A 1 8.938 4.042 5.949 1.00 0.00 H new HETATM 0 HB2 DCY A 1 8.578 3.513 4.318 1.00 0.00 H new HETATM 0 HA DCY A 1 6.511 2.775 4.899 1.00 0.00 H new HETATM 0 H2 DCY A 1 7.775 2.024 6.999 1.00 0.00 H new HETATM 0 H DCY A 1 6.575 3.066 7.772 1.00 0.00 H new ATOM 13 N LEU A 2 6.162 5.610 6.587 1.00 0.00 N ATOM 14 CA LEU A 2 5.237 6.718 6.813 1.00 0.00 C ATOM 15 C LEU A 2 4.845 7.309 5.462 1.00 0.00 C ATOM 16 O LEU A 2 5.271 8.407 5.106 1.00 0.00 O ATOM 17 CB LEU A 2 5.906 7.795 7.670 1.00 0.00 C ATOM 18 CG LEU A 2 6.170 7.241 9.071 1.00 0.00 C ATOM 19 CD1 LEU A 2 7.493 7.798 9.599 1.00 0.00 C ATOM 20 CD2 LEU A 2 5.033 7.656 10.006 1.00 0.00 C ATOM 0 H LEU A 2 7.067 5.710 7.047 1.00 0.00 H new ATOM 0 HA LEU A 2 4.352 6.356 7.336 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.842 8.111 7.210 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.267 8.676 7.730 1.00 0.00 H new ATOM 0 HG LEU A 2 6.226 6.153 9.027 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.681 7.403 10.597 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.304 7.503 8.933 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.438 8.886 9.643 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.221 7.261 11.005 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.977 8.744 10.050 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.090 7.259 9.630 1.00 0.00 H new ATOM 32 N GLY A 3 4.075 6.545 4.691 1.00 0.00 N ATOM 33 CA GLY A 3 3.679 6.966 3.359 1.00 0.00 C ATOM 34 C GLY A 3 4.755 6.515 2.371 1.00 0.00 C ATOM 35 O GLY A 3 4.505 6.411 1.171 1.00 0.00 O ATOM 0 H GLY A 3 3.715 5.632 4.970 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.715 6.531 3.095 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.561 8.049 3.323 1.00 0.00 H new ATOM 39 N ALA A 4 5.965 6.241 2.894 1.00 0.00 N ATOM 40 CA ALA A 4 7.072 5.796 2.051 1.00 0.00 C ATOM 41 C ALA A 4 6.780 4.455 1.362 1.00 0.00 C ATOM 42 O ALA A 4 7.196 4.245 0.222 1.00 0.00 O ATOM 43 CB ALA A 4 8.354 5.694 2.887 1.00 0.00 C ATOM 0 H ALA A 4 6.192 6.321 3.885 1.00 0.00 H new ATOM 0 HA ALA A 4 7.203 6.538 1.264 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.176 5.362 2.253 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.592 6.671 3.308 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.206 4.977 3.694 1.00 0.00 H new ATOM 48 N THR A 5 6.073 3.546 2.038 1.00 0.00 N ATOM 49 CA THR A 5 5.759 2.251 1.444 1.00 0.00 C ATOM 50 C THR A 5 4.547 2.363 0.524 1.00 0.00 C ATOM 51 O THR A 5 4.742 2.642 -0.648 1.00 0.00 O ATOM 52 CB THR A 5 5.472 1.229 2.546 1.00 0.00 C ATOM 53 OG1 THR A 5 6.607 1.117 3.393 1.00 0.00 O ATOM 54 CG2 THR A 5 5.165 -0.132 1.918 1.00 0.00 C ATOM 55 OXT THR A 5 3.443 2.169 1.004 1.00 0.00 O ATOM 0 H THR A 5 5.713 3.682 2.983 1.00 0.00 H new ATOM 0 HA THR A 5 6.617 1.923 0.857 1.00 0.00 H new ATOM 0 HB THR A 5 4.613 1.558 3.130 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.424 0.464 4.100 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.961 -0.858 2.705 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.293 -0.045 1.269 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.022 -0.464 1.332 1.00 0.00 H new TER 63 THR A 5