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 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 7.120 2.794 6.955 1.00 0.00 N HETATM 2 CA DCY A 1 6.900 3.496 5.659 1.00 0.00 C HETATM 3 C DCY A 1 5.829 4.568 5.840 1.00 0.00 C HETATM 4 O DCY A 1 4.736 4.456 5.286 1.00 0.00 O HETATM 5 CB DCY A 1 8.220 4.122 5.191 1.00 0.00 C HETATM 6 SG DCY A 1 7.941 5.834 4.644 1.00 0.00 S HETATM 0 HB3 DCY A 1 8.947 4.105 6.003 1.00 0.00 H new HETATM 0 HB2 DCY A 1 8.640 3.535 4.374 1.00 0.00 H new HETATM 0 HA DCY A 1 6.561 2.788 4.903 1.00 0.00 H new HETATM 0 H2 DCY A 1 7.807 2.042 7.018 1.00 0.00 H new HETATM 0 H DCY A 1 6.584 3.065 7.779 1.00 0.00 H new ATOM 13 N LEU A 2 6.155 5.613 6.598 1.00 0.00 N ATOM 14 CA LEU A 2 5.211 6.707 6.819 1.00 0.00 C ATOM 15 C LEU A 2 4.826 7.303 5.469 1.00 0.00 C ATOM 16 O LEU A 2 5.230 8.414 5.129 1.00 0.00 O ATOM 17 CB LEU A 2 5.851 7.789 7.694 1.00 0.00 C ATOM 18 CG LEU A 2 7.375 7.668 7.625 1.00 0.00 C ATOM 19 CD1 LEU A 2 8.007 9.033 7.904 1.00 0.00 C ATOM 20 CD2 LEU A 2 7.852 6.662 8.674 1.00 0.00 C ATOM 0 H LEU A 2 7.055 5.725 7.065 1.00 0.00 H new ATOM 0 HA LEU A 2 4.325 6.326 7.327 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.539 8.777 7.356 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.514 7.684 8.725 1.00 0.00 H new ATOM 0 HG LEU A 2 7.669 7.327 6.632 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.093 8.948 7.855 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.665 9.751 7.159 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.714 9.373 8.897 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.937 6.574 8.627 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.559 7.004 9.666 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.400 5.690 8.477 1.00 0.00 H new ATOM 32 N GLY A 3 4.082 6.530 4.683 1.00 0.00 N ATOM 33 CA GLY A 3 3.692 6.954 3.349 1.00 0.00 C ATOM 34 C GLY A 3 4.768 6.495 2.364 1.00 0.00 C ATOM 35 O GLY A 3 4.511 6.361 1.168 1.00 0.00 O ATOM 0 H GLY A 3 3.739 5.607 4.950 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.726 6.526 3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.582 8.038 3.312 1.00 0.00 H new ATOM 39 N ALA A 4 5.984 6.243 2.885 1.00 0.00 N ATOM 40 CA ALA A 4 7.089 5.790 2.043 1.00 0.00 C ATOM 41 C ALA A 4 6.783 4.451 1.358 1.00 0.00 C ATOM 42 O ALA A 4 7.208 4.229 0.223 1.00 0.00 O ATOM 43 CB ALA A 4 8.365 5.674 2.883 1.00 0.00 C ATOM 0 H ALA A 4 6.217 6.346 3.873 1.00 0.00 H new ATOM 0 HA ALA A 4 7.231 6.531 1.256 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.187 5.336 2.252 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.611 6.647 3.308 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.207 4.956 3.688 1.00 0.00 H new ATOM 48 N THR A 5 6.053 3.559 2.031 1.00 0.00 N ATOM 49 CA THR A 5 5.725 2.267 1.442 1.00 0.00 C ATOM 50 C THR A 5 4.898 2.450 0.174 1.00 0.00 C ATOM 51 O THR A 5 4.187 3.438 0.091 1.00 0.00 O ATOM 52 CB THR A 5 4.941 1.419 2.445 1.00 0.00 C ATOM 53 OG1 THR A 5 4.650 0.154 1.868 1.00 0.00 O ATOM 54 CG2 THR A 5 3.635 2.128 2.807 1.00 0.00 C ATOM 55 OXT THR A 5 4.987 1.600 -0.696 1.00 0.00 O ATOM 0 H THR A 5 5.684 3.707 2.970 1.00 0.00 H new ATOM 0 HA THR A 5 6.655 1.760 1.186 1.00 0.00 H new ATOM 0 HB THR A 5 5.538 1.280 3.347 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.149 -0.391 2.510 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.078 1.522 3.522 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.859 3.098 3.250 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.036 2.270 1.907 1.00 0.00 H new TER 63 THR A 5