USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 44 hydrogens (3 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 2 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.027) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -6.837 -5.168 -0.664 1.00 0.00 C HETATM 2 O ACE A 6 -6.998 -5.201 0.550 1.00 0.00 O HETATM 3 CH3 ACE A 6 -5.624 -5.816 -1.308 1.00 0.00 C HETATM 0 H1 ACE A 6 -5.951 -6.587 -2.006 1.00 0.00 H new HETATM 0 H2 ACE A 6 -5.050 -5.061 -1.845 1.00 0.00 H new HETATM 0 H3 ACE A 6 -4.999 -6.266 -0.536 1.00 0.00 H new ATOM 7 N SER A 5 -7.725 -4.545 -1.514 1.00 0.00 N ATOM 8 CA SER A 5 -8.932 -3.783 -1.107 1.00 0.00 C ATOM 9 C SER A 5 -8.554 -2.357 -0.586 1.00 0.00 C ATOM 10 O SER A 5 -9.049 -1.344 -1.070 1.00 0.00 O ATOM 11 CB SER A 5 -9.914 -4.376 -0.077 1.00 0.00 C ATOM 12 OG SER A 5 -10.472 -5.638 -0.400 1.00 0.00 O ATOM 0 H SER A 5 -7.604 -4.568 -2.527 1.00 0.00 H new ATOM 0 HA SER A 5 -9.475 -3.800 -2.052 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.397 -4.464 0.878 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.730 -3.667 0.067 1.00 0.00 H new ATOM 0 HG SER A 5 -11.076 -5.922 0.317 1.00 0.00 H new ATOM 18 N TYR A 4 -7.646 -2.334 0.444 1.00 0.00 N ATOM 19 CA TYR A 4 -7.065 -1.116 1.010 1.00 0.00 C ATOM 20 C TYR A 4 -5.790 -0.604 0.244 1.00 0.00 C ATOM 21 O TYR A 4 -5.220 -1.308 -0.586 1.00 0.00 O ATOM 22 CB TYR A 4 -6.662 -1.359 2.474 1.00 0.00 C ATOM 23 CG TYR A 4 -7.777 -1.885 3.368 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.812 -1.042 3.788 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.825 -3.229 3.754 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.865 -1.510 4.580 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.868 -3.713 4.544 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.895 -2.857 4.959 1.00 0.00 C ATOM 29 OH TYR A 4 -10.890 -3.391 5.729 1.00 0.00 O ATOM 0 H TYR A 4 -7.307 -3.184 0.894 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.839 -0.354 0.920 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.835 -2.068 2.495 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.291 -0.424 2.893 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.797 -0.003 3.493 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.043 -3.902 3.436 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.649 -0.838 4.897 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.883 -4.752 4.837 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.716 -4.345 5.873 1.00 0.00 H new ATOM 39 N VAL A 3 -5.321 0.657 0.580 1.00 0.00 N ATOM 40 CA VAL A 3 -4.091 1.183 -0.040 1.00 0.00 C ATOM 41 C VAL A 3 -2.887 0.441 0.675 1.00 0.00 C ATOM 42 O VAL A 3 -2.446 0.822 1.757 1.00 0.00 O ATOM 43 CB VAL A 3 -3.967 2.718 0.089 1.00 0.00 C ATOM 44 CG1 VAL A 3 -2.664 3.245 -0.543 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.173 3.461 -0.528 1.00 0.00 C ATOM 0 H VAL A 3 -5.770 1.284 1.248 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.097 0.994 -1.113 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.949 2.922 1.160 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.617 4.328 -0.430 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.808 2.791 -0.044 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.644 2.989 -1.602 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.037 4.536 -0.411 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.247 3.218 -1.588 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.088 3.154 -0.021 1.00 0.00 H new ATOM 55 N LYS A 2 -2.324 -0.652 0.019 1.00 0.00 N ATOM 56 CA LYS A 2 -1.282 -1.491 0.657 1.00 0.00 C ATOM 57 C LYS A 2 0.121 -0.817 0.385 1.00 0.00 C ATOM 58 O LYS A 2 0.964 -1.365 -0.320 1.00 0.00 O ATOM 59 CB LYS A 2 -1.346 -2.948 0.148 1.00 0.00 C ATOM 60 CG LYS A 2 -2.706 -3.683 0.246 1.00 0.00 C ATOM 61 CD LYS A 2 -3.426 -3.635 1.610 1.00 0.00 C ATOM 62 CE LYS A 2 -2.719 -4.319 2.791 1.00 0.00 C ATOM 63 NZ LYS A 2 -2.564 -5.746 2.525 1.00 0.00 N ATOM 0 H LYS A 2 -2.582 -0.945 -0.923 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.448 -1.548 1.733 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.036 -2.953 -0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.609 -3.530 0.702 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.374 -3.263 -0.506 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.547 -4.729 -0.018 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.590 -2.589 1.871 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.409 -4.091 1.492 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.742 -3.863 2.953 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.295 -4.172 3.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.163 -6.214 3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.492 -6.162 2.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.926 -5.881 1.714 1.00 0.00 H new ATOM 76 N ALA A 1 0.354 0.403 0.999 1.00 0.00 N ATOM 77 CA ALA A 1 1.607 1.128 0.774 1.00 0.00 C ATOM 78 C ALA A 1 1.832 2.181 1.867 1.00 0.00 C ATOM 79 O ALA A 1 0.985 2.624 2.615 1.00 0.00 O ATOM 80 CB ALA A 1 1.657 1.834 -0.601 1.00 0.00 C ATOM 81 OXT ALA A 1 3.094 2.675 1.875 1.00 0.00 O ATOM 0 H ALA A 1 -0.303 0.867 1.627 1.00 0.00 H new ATOM 0 HA ALA A 1 2.394 0.374 0.801 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.609 2.354 -0.709 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.556 1.093 -1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.841 2.553 -0.670 1.00 0.00 H new TER 88 ALA A 1