USER MOD reduce.3.24.130724 H: found=0, std=0, add=25, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 25 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 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 2 6.177 5.629 6.575 1.00 0.00 N ATOM 14 CA LEU A 2 5.268 6.749 6.805 1.00 0.00 C ATOM 15 C LEU A 2 4.854 7.320 5.453 1.00 0.00 C ATOM 16 O LEU A 2 5.269 8.416 5.078 1.00 0.00 O ATOM 17 CB LEU A 2 5.969 7.832 7.629 1.00 0.00 C ATOM 18 CG LEU A 2 4.941 8.563 8.494 1.00 0.00 C ATOM 19 CD1 LEU A 2 4.734 7.794 9.800 1.00 0.00 C ATOM 20 CD2 LEU A 2 5.450 9.971 8.808 1.00 0.00 C ATOM 0 HA LEU A 2 4.390 6.407 7.354 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.737 7.384 8.259 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.471 8.538 6.968 1.00 0.00 H new ATOM 0 HG LEU A 2 3.995 8.629 7.957 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.001 8.315 10.417 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.373 6.790 9.578 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.680 7.729 10.338 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.718 10.493 9.424 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.396 9.904 9.345 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.599 10.520 7.878 1.00 0.00 H new ATOM 32 N GLY A 3 4.080 6.541 4.704 1.00 0.00 N ATOM 33 CA GLY A 3 3.666 6.941 3.371 1.00 0.00 C ATOM 34 C GLY A 3 4.744 6.501 2.381 1.00 0.00 C ATOM 35 O GLY A 3 4.497 6.405 1.178 1.00 0.00 O ATOM 0 H GLY A 3 3.729 5.630 5.000 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.709 6.485 3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.526 8.021 3.325 1.00 0.00 H new ATOM 39 N ALA A 4 5.954 6.229 2.905 1.00 0.00 N ATOM 40 CA ALA A 4 7.068 5.795 2.065 1.00 0.00 C ATOM 41 C ALA A 4 6.788 4.459 1.360 1.00 0.00 C ATOM 42 O ALA A 4 7.218 4.262 0.224 1.00 0.00 O ATOM 43 CB ALA A 4 8.345 5.688 2.908 1.00 0.00 C ATOM 0 H ALA A 4 6.176 6.303 3.898 1.00 0.00 H new ATOM 0 HA ALA A 4 7.199 6.546 1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.172 5.364 2.276 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.578 6.661 3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.194 4.963 3.707 1.00 0.00 H new ATOM 48 N THR A 5 6.074 3.544 2.018 1.00 0.00 N ATOM 49 CA THR A 5 5.773 2.252 1.410 1.00 0.00 C ATOM 50 C THR A 5 4.877 2.432 0.188 1.00 0.00 C ATOM 51 O THR A 5 3.886 3.135 0.301 1.00 0.00 O ATOM 52 CB THR A 5 5.078 1.344 2.426 1.00 0.00 C ATOM 53 OG1 THR A 5 5.331 -0.014 2.095 1.00 0.00 O ATOM 54 CG2 THR A 5 3.572 1.605 2.403 1.00 0.00 C ATOM 55 OXT THR A 5 5.195 1.863 -0.844 1.00 0.00 O ATOM 0 H THR A 5 5.699 3.672 2.958 1.00 0.00 H new ATOM 0 HA THR A 5 6.710 1.792 1.096 1.00 0.00 H new ATOM 0 HB THR A 5 5.464 1.554 3.424 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.888 -0.597 2.746 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.079 0.957 3.128 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.379 2.647 2.658 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.182 1.397 1.407 1.00 0.00 H new