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= 0.0377 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 7.080 2.774 6.985 1.00 0.00 N HETATM 2 CA DCY A 1 6.869 3.489 5.696 1.00 0.00 C HETATM 3 C DCY A 1 5.811 4.571 5.882 1.00 0.00 C HETATM 4 O DCY A 1 4.693 4.443 5.386 1.00 0.00 O HETATM 5 CB DCY A 1 8.195 4.108 5.234 1.00 0.00 C HETATM 6 SG DCY A 1 7.926 5.821 4.683 1.00 0.00 S HETATM 0 HB3 DCY A 1 8.918 4.089 6.050 1.00 0.00 H new HETATM 0 HB2 DCY A 1 8.617 3.518 4.420 1.00 0.00 H new HETATM 0 HA DCY A 1 6.524 2.788 4.936 1.00 0.00 H new HETATM 0 H2 DCY A 1 7.758 2.014 7.042 1.00 0.00 H new HETATM 0 H DCY A 1 6.546 3.044 7.811 1.00 0.00 H new ATOM 13 N LEU A 2 6.178 5.642 6.582 1.00 0.00 N ATOM 14 CA LEU A 2 5.255 6.753 6.801 1.00 0.00 C ATOM 15 C LEU A 2 4.841 7.311 5.445 1.00 0.00 C ATOM 16 O LEU A 2 5.239 8.412 5.066 1.00 0.00 O ATOM 17 CB LEU A 2 5.938 7.849 7.623 1.00 0.00 C ATOM 18 CG LEU A 2 6.289 7.303 9.007 1.00 0.00 C ATOM 19 CD1 LEU A 2 7.088 8.352 9.786 1.00 0.00 C ATOM 20 CD2 LEU A 2 5.000 6.976 9.765 1.00 0.00 C ATOM 0 H LEU A 2 7.099 5.764 7.004 1.00 0.00 H new ATOM 0 HA LEU A 2 4.379 6.403 7.347 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.840 8.191 7.115 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.279 8.712 7.717 1.00 0.00 H new ATOM 0 HG LEU A 2 6.889 6.399 8.900 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.337 7.961 10.772 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.005 8.586 9.246 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.491 9.257 9.895 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.247 6.586 10.752 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.401 7.880 9.871 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.432 6.228 9.212 1.00 0.00 H new ATOM 32 N GLY A 3 4.085 6.515 4.697 1.00 0.00 N ATOM 33 CA GLY A 3 3.672 6.901 3.360 1.00 0.00 C ATOM 34 C GLY A 3 4.759 6.461 2.379 1.00 0.00 C ATOM 35 O GLY A 3 4.510 6.329 1.181 1.00 0.00 O ATOM 0 H GLY A 3 3.748 5.600 4.997 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.720 6.435 3.107 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.524 7.979 3.304 1.00 0.00 H new ATOM 39 N ALA A 4 5.974 6.224 2.907 1.00 0.00 N ATOM 40 CA ALA A 4 7.091 5.790 2.072 1.00 0.00 C ATOM 41 C ALA A 4 6.794 4.464 1.357 1.00 0.00 C ATOM 42 O ALA A 4 7.234 4.263 0.225 1.00 0.00 O ATOM 43 CB ALA A 4 8.359 5.657 2.925 1.00 0.00 C ATOM 0 H ALA A 4 6.198 6.326 3.897 1.00 0.00 H new ATOM 0 HA ALA A 4 7.244 6.548 1.304 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.188 5.333 2.296 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.599 6.621 3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.192 4.922 3.713 1.00 0.00 H new ATOM 48 N THR A 5 6.052 3.562 2.004 1.00 0.00 N ATOM 49 CA THR A 5 5.729 2.282 1.384 1.00 0.00 C ATOM 50 C THR A 5 4.665 2.463 0.306 1.00 0.00 C ATOM 51 O THR A 5 4.386 3.599 -0.037 1.00 0.00 O ATOM 52 CB THR A 5 5.223 1.302 2.446 1.00 0.00 C ATOM 53 OG1 THR A 5 4.275 1.955 3.278 1.00 0.00 O ATOM 54 CG2 THR A 5 6.399 0.815 3.293 1.00 0.00 C ATOM 55 OXT THR A 5 4.145 1.462 -0.159 1.00 0.00 O ATOM 0 H THR A 5 5.671 3.693 2.941 1.00 0.00 H new ATOM 0 HA THR A 5 6.632 1.883 0.923 1.00 0.00 H new ATOM 0 HB THR A 5 4.751 0.449 1.959 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.949 1.328 3.957 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.039 0.117 4.049 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.125 0.314 2.653 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.873 1.666 3.781 1.00 0.00 H new TER 63 THR A 5