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= -0.601 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 7.080 2.770 6.960 1.00 0.00 N HETATM 2 CA DCY A 1 6.858 3.483 5.670 1.00 0.00 C HETATM 3 C DCY A 1 5.807 4.570 5.864 1.00 0.00 C HETATM 4 O DCY A 1 4.692 4.457 5.358 1.00 0.00 O HETATM 5 CB DCY A 1 8.184 4.094 5.192 1.00 0.00 C HETATM 6 SG DCY A 1 7.924 5.818 4.671 1.00 0.00 S HETATM 0 HB3 DCY A 1 8.922 4.055 5.994 1.00 0.00 H new HETATM 0 HB2 DCY A 1 8.584 3.511 4.362 1.00 0.00 H new HETATM 0 HA DCY A 1 6.501 2.783 4.915 1.00 0.00 H new HETATM 0 H2 DCY A 1 7.755 2.007 7.012 1.00 0.00 H new HETATM 0 H DCY A 1 6.556 3.045 7.791 1.00 0.00 H new ATOM 13 N LEU A 2 6.175 5.630 6.580 1.00 0.00 N ATOM 14 CA LEU A 2 5.255 6.743 6.805 1.00 0.00 C ATOM 15 C LEU A 2 4.846 7.315 5.453 1.00 0.00 C ATOM 16 O LEU A 2 5.254 8.416 5.083 1.00 0.00 O ATOM 17 CB LEU A 2 5.940 7.828 7.639 1.00 0.00 C ATOM 18 CG LEU A 2 5.957 7.409 9.109 1.00 0.00 C ATOM 19 CD1 LEU A 2 7.004 6.313 9.316 1.00 0.00 C ATOM 20 CD2 LEU A 2 6.309 8.618 9.979 1.00 0.00 C ATOM 0 H LEU A 2 7.093 5.742 7.010 1.00 0.00 H new ATOM 0 HA LEU A 2 4.375 6.392 7.345 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.958 7.986 7.283 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.412 8.775 7.526 1.00 0.00 H new ATOM 0 HG LEU A 2 4.974 7.031 9.390 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.016 6.014 10.364 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.756 5.451 8.696 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.987 6.691 9.035 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.321 8.320 11.028 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.292 8.995 9.697 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.565 9.401 9.833 1.00 0.00 H new ATOM 32 N GLY A 3 4.081 6.533 4.698 1.00 0.00 N ATOM 33 CA GLY A 3 3.672 6.934 3.365 1.00 0.00 C ATOM 34 C GLY A 3 4.752 6.492 2.378 1.00 0.00 C ATOM 35 O GLY A 3 4.505 6.386 1.177 1.00 0.00 O ATOM 0 H GLY A 3 3.734 5.619 4.990 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.715 6.480 3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.535 8.014 3.319 1.00 0.00 H new ATOM 39 N ALA A 4 5.963 6.229 2.903 1.00 0.00 N ATOM 40 CA ALA A 4 7.076 5.793 2.064 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 4.257 0.224 1.00 0.00 O ATOM 43 CB ALA A 4 8.352 5.680 2.909 1.00 0.00 C ATOM 0 H ALA A 4 6.187 6.312 3.895 1.00 0.00 H new ATOM 0 HA ALA A 4 7.214 6.544 1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.179 5.354 2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.588 6.651 3.343 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.197 4.954 3.707 1.00 0.00 H new ATOM 48 N THR A 5 6.066 3.549 2.018 1.00 0.00 N ATOM 49 CA THR A 5 5.755 2.261 1.409 1.00 0.00 C ATOM 50 C THR A 5 4.527 2.378 0.509 1.00 0.00 C ATOM 51 O THR A 5 3.699 1.483 0.549 1.00 0.00 O ATOM 52 CB THR A 5 5.497 1.216 2.497 1.00 0.00 C ATOM 53 OG1 THR A 5 4.867 1.838 3.608 1.00 0.00 O ATOM 54 CG2 THR A 5 6.826 0.600 2.939 1.00 0.00 C ATOM 55 OXT THR A 5 4.435 3.361 -0.207 1.00 0.00 O ATOM 0 H THR A 5 5.692 3.680 2.958 1.00 0.00 H new ATOM 0 HA THR A 5 6.607 1.950 0.804 1.00 0.00 H new ATOM 0 HB THR A 5 4.849 0.432 2.104 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.700 1.170 4.305 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.642 -0.144 3.714 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.308 0.124 2.085 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.476 1.381 3.333 1.00 0.00 H new TER 63 THR A 5