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= 0.169 USER MOD ----------------------------------------------------------------- ATOM 12 N LEU A 2 4.950 6.841 5.606 1.00 0.00 N ATOM 13 CA LEU A 2 6.205 7.478 5.226 1.00 0.00 C ATOM 14 C LEU A 2 7.264 6.425 4.917 1.00 0.00 C ATOM 15 O LEU A 2 7.593 6.183 3.756 1.00 0.00 O ATOM 16 CB LEU A 2 6.696 8.382 6.359 1.00 0.00 C ATOM 17 CG LEU A 2 5.940 9.711 6.318 1.00 0.00 C ATOM 18 CD1 LEU A 2 4.443 9.452 6.493 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.434 10.613 7.451 1.00 0.00 C ATOM 0 HA LEU A 2 6.032 8.078 4.333 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.541 7.893 7.321 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.767 8.558 6.260 1.00 0.00 H new ATOM 0 HG LEU A 2 6.116 10.199 5.359 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.904 10.399 6.464 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.089 8.808 5.688 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.268 8.964 7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.896 11.560 7.423 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.257 10.124 8.409 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.501 10.798 7.330 1.00 0.00 H new ATOM 31 N GLY A 3 7.793 5.801 5.964 1.00 0.00 N ATOM 32 CA GLY A 3 8.812 4.773 5.793 1.00 0.00 C ATOM 33 C GLY A 3 8.198 3.382 5.882 1.00 0.00 C ATOM 34 O GLY A 3 8.911 2.377 5.902 1.00 0.00 O ATOM 0 H GLY A 3 7.535 5.987 6.933 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.302 4.898 4.828 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.581 4.886 6.558 1.00 0.00 H new ATOM 38 N CYS A 4 6.872 3.329 5.937 1.00 0.00 N ATOM 39 CA CYS A 4 6.170 2.053 6.024 1.00 0.00 C ATOM 40 C CYS A 4 5.703 1.603 4.644 1.00 0.00 C ATOM 41 O CYS A 4 5.697 2.386 3.693 1.00 0.00 O ATOM 42 CB CYS A 4 4.962 2.185 6.955 1.00 0.00 C ATOM 43 SG CYS A 4 4.494 3.927 7.097 1.00 0.00 S ATOM 0 H CYS A 4 6.265 4.148 5.923 1.00 0.00 H new ATOM 0 HA CYS A 4 6.858 1.308 6.423 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.126 1.604 6.567 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.202 1.781 7.938 1.00 0.00 H new ATOM 0 HG CYS A 4 3.467 4.037 7.886 1.00 0.00 H new