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= -0.835 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 7.074 2.770 6.926 1.00 0.00 N HETATM 2 CA DCY A 1 6.858 3.476 5.631 1.00 0.00 C HETATM 3 C DCY A 1 5.810 4.567 5.817 1.00 0.00 C HETATM 4 O DCY A 1 4.716 4.481 5.263 1.00 0.00 O HETATM 5 CB DCY A 1 8.186 4.084 5.155 1.00 0.00 C HETATM 6 SG DCY A 1 7.937 5.817 4.661 1.00 0.00 S HETATM 0 HB3 DCY A 1 8.927 4.028 5.952 1.00 0.00 H new HETATM 0 HB2 DCY A 1 8.577 3.511 4.315 1.00 0.00 H new HETATM 0 HA DCY A 1 6.503 2.771 4.879 1.00 0.00 H new HETATM 0 H2 DCY A 1 7.747 2.006 6.984 1.00 0.00 H new HETATM 0 H DCY A 1 6.549 3.051 7.754 1.00 0.00 H new ATOM 13 N LEU A 2 6.161 5.600 6.581 1.00 0.00 N ATOM 14 CA LEU A 2 5.247 6.717 6.805 1.00 0.00 C ATOM 15 C LEU A 2 4.856 7.303 5.450 1.00 0.00 C ATOM 16 O LEU A 2 5.299 8.389 5.082 1.00 0.00 O ATOM 17 CB LEU A 2 5.935 7.787 7.656 1.00 0.00 C ATOM 18 CG LEU A 2 4.934 8.387 8.646 1.00 0.00 C ATOM 19 CD1 LEU A 2 5.690 9.193 9.704 1.00 0.00 C ATOM 20 CD2 LEU A 2 3.966 9.311 7.901 1.00 0.00 C ATOM 0 H LEU A 2 7.062 5.686 7.051 1.00 0.00 H new ATOM 0 HA LEU A 2 4.357 6.372 7.331 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.776 7.350 8.195 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.339 8.570 7.015 1.00 0.00 H new ATOM 0 HG LEU A 2 4.373 7.585 9.126 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.980 9.622 10.411 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.381 8.538 10.236 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.249 9.994 9.220 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.254 9.737 8.607 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.526 10.114 7.421 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.428 8.740 7.144 1.00 0.00 H new ATOM 32 N GLY A 3 4.067 6.548 4.692 1.00 0.00 N ATOM 33 CA GLY A 3 3.673 6.968 3.360 1.00 0.00 C ATOM 34 C GLY A 3 4.752 6.519 2.374 1.00 0.00 C ATOM 35 O GLY A 3 4.503 6.415 1.172 1.00 0.00 O ATOM 0 H GLY A 3 3.691 5.645 4.980 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.710 6.531 3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.553 8.051 3.324 1.00 0.00 H new ATOM 39 N ALA A 4 5.962 6.246 2.899 1.00 0.00 N ATOM 40 CA ALA A 4 7.071 5.802 2.058 1.00 0.00 C ATOM 41 C ALA A 4 6.784 4.457 1.372 1.00 0.00 C ATOM 42 O ALA A 4 7.206 4.245 0.235 1.00 0.00 O ATOM 43 CB ALA A 4 8.354 5.701 2.894 1.00 0.00 C ATOM 0 H ALA A 4 6.187 6.326 3.891 1.00 0.00 H new ATOM 0 HA ALA A 4 7.199 6.546 1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.176 5.369 2.260 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.592 6.678 3.315 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.207 4.984 3.702 1.00 0.00 H new ATOM 48 N THR A 5 6.076 3.549 2.048 1.00 0.00 N ATOM 49 CA THR A 5 5.767 2.251 1.460 1.00 0.00 C ATOM 50 C THR A 5 4.473 2.322 0.655 1.00 0.00 C ATOM 51 O THR A 5 3.629 3.133 0.997 1.00 0.00 O ATOM 52 CB THR A 5 5.631 1.198 2.563 1.00 0.00 C ATOM 53 OG1 THR A 5 4.909 1.747 3.656 1.00 0.00 O ATOM 54 CG2 THR A 5 7.023 0.768 3.032 1.00 0.00 C ATOM 55 OXT THR A 5 4.347 1.565 -0.294 1.00 0.00 O ATOM 0 H THR A 5 5.712 3.689 2.990 1.00 0.00 H new ATOM 0 HA THR A 5 6.581 1.972 0.791 1.00 0.00 H new ATOM 0 HB THR A 5 5.096 0.331 2.175 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.821 1.073 4.361 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.927 0.018 3.817 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.575 0.345 2.193 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.560 1.634 3.420 1.00 0.00 H new TER 63 THR A 5