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= 0.254 USER MOD ----------------------------------------------------------------- ATOM 12 N LEU A 2 5.026 6.834 5.544 1.00 0.00 N ATOM 13 CA LEU A 2 6.221 7.468 4.998 1.00 0.00 C ATOM 14 C LEU A 2 7.362 6.462 4.889 1.00 0.00 C ATOM 15 O LEU A 2 7.953 6.293 3.822 1.00 0.00 O ATOM 16 CB LEU A 2 6.648 8.634 5.894 1.00 0.00 C ATOM 17 CG LEU A 2 5.472 9.596 6.075 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.887 10.743 7.000 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.064 10.163 4.714 1.00 0.00 C ATOM 0 HA LEU A 2 5.988 7.842 4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.978 8.260 6.863 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.494 9.157 5.449 1.00 0.00 H new ATOM 0 HG LEU A 2 4.630 9.061 6.515 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.049 11.428 7.129 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.179 10.341 7.970 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.729 11.278 6.561 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.226 10.848 4.842 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.907 10.697 4.275 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.768 9.348 4.054 1.00 0.00 H new ATOM 31 N GLY A 3 7.667 5.795 5.998 1.00 0.00 N ATOM 32 CA GLY A 3 8.742 4.808 6.011 1.00 0.00 C ATOM 33 C GLY A 3 8.183 3.391 5.950 1.00 0.00 C ATOM 34 O GLY A 3 8.935 2.417 5.937 1.00 0.00 O ATOM 0 H GLY A 3 7.190 5.918 6.891 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.406 4.977 5.164 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.340 4.928 6.914 1.00 0.00 H new ATOM 38 N CYS A 4 6.859 3.284 5.913 1.00 0.00 N ATOM 39 CA CYS A 4 6.211 1.979 5.854 1.00 0.00 C ATOM 40 C CYS A 4 5.894 1.602 4.410 1.00 0.00 C ATOM 41 O CYS A 4 5.440 0.491 4.135 1.00 0.00 O ATOM 42 CB CYS A 4 4.919 2.000 6.673 1.00 0.00 C ATOM 43 SG CYS A 4 4.476 3.713 7.055 1.00 0.00 S ATOM 0 H CYS A 4 6.218 4.078 5.923 1.00 0.00 H new ATOM 0 HA CYS A 4 6.893 1.237 6.270 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.114 1.521 6.116 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.050 1.433 7.594 1.00 0.00 H new ATOM 0 HG CYS A 4 3.377 3.733 7.749 1.00 0.00 H new