USER MOD reduce.3.24.130724 H: found=0, std=0, add=18, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 18 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 4 CYS SG : rot 180:sc= 0.186 USER MOD ----------------------------------------------------------------- ATOM 12 N LEU A 2 4.895 6.899 5.617 1.00 0.00 N ATOM 13 CA LEU A 2 6.195 7.515 5.377 1.00 0.00 C ATOM 14 C LEU A 2 7.215 6.464 4.949 1.00 0.00 C ATOM 15 O LEU A 2 7.464 6.276 3.758 1.00 0.00 O ATOM 16 CB LEU A 2 6.683 8.216 6.647 1.00 0.00 C ATOM 17 CG LEU A 2 6.533 9.730 6.485 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.051 10.086 6.363 1.00 0.00 C ATOM 19 CD2 LEU A 2 7.125 10.433 7.709 1.00 0.00 C ATOM 0 HA LEU A 2 6.087 8.247 4.577 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.109 7.873 7.508 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.726 7.962 6.838 1.00 0.00 H new ATOM 0 HG LEU A 2 7.060 10.053 5.587 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.944 11.165 6.248 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.627 9.584 5.493 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.524 9.763 7.261 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.019 11.512 7.596 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.597 10.109 8.606 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.181 10.180 7.799 1.00 0.00 H new ATOM 31 N GLY A 3 7.802 5.782 5.927 1.00 0.00 N ATOM 32 CA GLY A 3 8.792 4.752 5.639 1.00 0.00 C ATOM 33 C GLY A 3 8.167 3.363 5.704 1.00 0.00 C ATOM 34 O GLY A 3 8.830 2.360 5.440 1.00 0.00 O ATOM 0 H GLY A 3 7.611 5.923 6.919 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.218 4.918 4.649 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.612 4.820 6.354 1.00 0.00 H new ATOM 38 N CYS A 4 6.886 3.314 6.055 1.00 0.00 N ATOM 39 CA CYS A 4 6.178 2.043 6.153 1.00 0.00 C ATOM 40 C CYS A 4 5.831 1.516 4.764 1.00 0.00 C ATOM 41 O CYS A 4 5.797 2.271 3.794 1.00 0.00 O ATOM 42 CB CYS A 4 4.896 2.221 6.968 1.00 0.00 C ATOM 43 SG CYS A 4 4.475 3.981 7.050 1.00 0.00 S ATOM 0 H CYS A 4 6.320 4.134 6.275 1.00 0.00 H new ATOM 0 HA CYS A 4 6.828 1.323 6.651 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.080 1.662 6.510 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.032 1.821 7.973 1.00 0.00 H new ATOM 0 HG CYS A 4 3.384 4.135 7.740 1.00 0.00 H new