USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) 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 -7.901 -3.850 -2.763 1.00 0.00 C HETATM 2 O ACE A 6 -8.189 -4.433 -1.724 1.00 0.00 O HETATM 3 CH3 ACE A 6 -6.903 -4.446 -3.741 1.00 0.00 C HETATM 0 H1 ACE A 6 -7.388 -4.604 -4.704 1.00 0.00 H new HETATM 0 H2 ACE A 6 -6.063 -3.763 -3.865 1.00 0.00 H new HETATM 0 H3 ACE A 6 -6.541 -5.400 -3.356 1.00 0.00 H new ATOM 7 N SER A 5 -8.444 -2.632 -3.104 1.00 0.00 N ATOM 8 CA SER A 5 -9.388 -1.840 -2.277 1.00 0.00 C ATOM 9 C SER A 5 -8.642 -1.085 -1.130 1.00 0.00 C ATOM 10 O SER A 5 -8.727 0.133 -0.998 1.00 0.00 O ATOM 11 CB SER A 5 -10.614 -2.515 -1.631 1.00 0.00 C ATOM 12 OG SER A 5 -11.505 -3.173 -2.515 1.00 0.00 O ATOM 0 H SER A 5 -8.223 -2.174 -3.988 1.00 0.00 H new ATOM 0 HA SER A 5 -9.804 -1.201 -3.056 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.259 -3.241 -0.899 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.173 -1.757 -1.083 1.00 0.00 H new ATOM 0 HG SER A 5 -12.243 -3.566 -2.003 1.00 0.00 H new ATOM 18 N TYR A 4 -7.902 -1.879 -0.288 1.00 0.00 N ATOM 19 CA TYR A 4 -7.075 -1.344 0.795 1.00 0.00 C ATOM 20 C TYR A 4 -5.727 -0.742 0.246 1.00 0.00 C ATOM 21 O TYR A 4 -5.080 -1.291 -0.646 1.00 0.00 O ATOM 22 CB TYR A 4 -6.704 -2.422 1.821 1.00 0.00 C ATOM 23 CG TYR A 4 -7.881 -3.134 2.469 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.615 -2.523 3.492 1.00 0.00 C ATOM 25 CD2 TYR A 4 -8.287 -4.402 2.037 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.717 -3.149 4.082 1.00 0.00 C ATOM 27 CE2 TYR A 4 -9.386 -5.042 2.613 1.00 0.00 C ATOM 28 CZ TYR A 4 -10.107 -4.418 3.638 1.00 0.00 C ATOM 29 OH TYR A 4 -11.173 -5.093 4.162 1.00 0.00 O ATOM 0 H TYR A 4 -7.877 -2.896 -0.359 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.677 -0.569 1.269 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.076 -3.166 1.331 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.102 -1.962 2.605 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.322 -1.542 3.835 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.741 -4.893 1.245 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.263 -2.658 4.874 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.681 -6.022 2.267 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.269 -5.956 3.708 1.00 0.00 H new ATOM 39 N VAL A 3 -5.256 0.407 0.861 1.00 0.00 N ATOM 40 CA VAL A 3 -4.055 1.110 0.392 1.00 0.00 C ATOM 41 C VAL A 3 -2.810 0.448 1.072 1.00 0.00 C ATOM 42 O VAL A 3 -2.205 0.973 2.001 1.00 0.00 O ATOM 43 CB VAL A 3 -4.157 2.632 0.648 1.00 0.00 C ATOM 44 CG1 VAL A 3 -5.051 3.293 -0.418 1.00 0.00 C ATOM 45 CG2 VAL A 3 -4.563 3.065 2.073 1.00 0.00 C ATOM 0 H VAL A 3 -5.703 0.839 1.670 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.951 1.013 -0.689 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.132 2.994 0.562 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.114 4.364 -0.226 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.623 3.126 -1.406 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.049 2.857 -0.377 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.600 4.153 2.126 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.545 2.657 2.311 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.831 2.691 2.789 1.00 0.00 H new ATOM 55 N LYS A 2 -2.390 -0.736 0.498 1.00 0.00 N ATOM 56 CA LYS A 2 -1.207 -1.470 0.989 1.00 0.00 C ATOM 57 C LYS A 2 0.092 -0.819 0.367 1.00 0.00 C ATOM 58 O LYS A 2 0.938 -1.513 -0.191 1.00 0.00 O ATOM 59 CB LYS A 2 -1.326 -2.980 0.700 1.00 0.00 C ATOM 60 CG LYS A 2 -2.629 -3.685 1.155 1.00 0.00 C ATOM 61 CD LYS A 2 -3.092 -3.410 2.598 1.00 0.00 C ATOM 62 CE LYS A 2 -2.134 -3.878 3.702 1.00 0.00 C ATOM 63 NZ LYS A 2 -2.723 -3.592 5.008 1.00 0.00 N ATOM 0 H LYS A 2 -2.859 -1.180 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.140 -1.387 2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.219 -3.128 -0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.485 -3.483 1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.431 -3.390 0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.493 -4.760 1.039 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.252 -2.338 2.711 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.057 -3.894 2.750 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.942 -4.946 3.603 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.174 -3.371 3.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.075 -3.908 5.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.885 -2.569 5.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.629 -4.095 5.098 1.00 0.00 H new ATOM 76 N ALA A 1 0.239 0.551 0.515 1.00 0.00 N ATOM 77 CA ALA A 1 1.411 1.249 -0.016 1.00 0.00 C ATOM 78 C ALA A 1 1.566 2.627 0.642 1.00 0.00 C ATOM 79 O ALA A 1 0.699 3.234 1.237 1.00 0.00 O ATOM 80 CB ALA A 1 1.348 1.445 -1.548 1.00 0.00 C ATOM 81 OXT ALA A 1 2.778 3.189 0.415 1.00 0.00 O ATOM 0 H ALA A 1 -0.436 1.152 0.988 1.00 0.00 H new ATOM 0 HA ALA A 1 2.267 0.615 0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.243 1.968 -1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.290 0.473 -2.037 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.466 2.033 -1.804 1.00 0.00 H new TER 88 ALA A 1