USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 43 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+ -176:sc= 0 (180deg=-0.031) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -55:sc= 1 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -6.616 -3.968 -4.106 1.00 0.00 C HETATM 2 O ACE A 6 -6.204 -4.993 -3.578 1.00 0.00 O HETATM 3 CH3 ACE A 6 -5.931 -3.404 -5.341 1.00 0.00 C HETATM 0 H1 ACE A 6 -6.642 -3.365 -6.166 1.00 0.00 H new HETATM 0 H2 ACE A 6 -5.567 -2.399 -5.128 1.00 0.00 H new HETATM 0 H3 ACE A 6 -5.092 -4.043 -5.615 1.00 0.00 H new ATOM 7 N SER A 5 -7.714 -3.266 -3.654 1.00 0.00 N ATOM 8 CA SER A 5 -8.447 -3.471 -2.361 1.00 0.00 C ATOM 9 C SER A 5 -8.068 -2.257 -1.415 1.00 0.00 C ATOM 10 O SER A 5 -8.475 -1.118 -1.632 1.00 0.00 O ATOM 11 CB SER A 5 -8.421 -4.820 -1.614 1.00 0.00 C ATOM 12 OG SER A 5 -7.215 -5.293 -1.015 1.00 0.00 O ATOM 0 H SER A 5 -8.124 -2.513 -4.207 1.00 0.00 H new ATOM 0 HA SER A 5 -9.492 -3.510 -2.669 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.172 -4.766 -0.826 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.752 -5.584 -2.318 1.00 0.00 H new ATOM 0 HG SER A 5 -6.505 -5.323 -1.689 1.00 0.00 H new ATOM 18 N TYR A 4 -7.254 -2.518 -0.329 1.00 0.00 N ATOM 19 CA TYR A 4 -6.843 -1.487 0.634 1.00 0.00 C ATOM 20 C TYR A 4 -5.627 -0.616 0.148 1.00 0.00 C ATOM 21 O TYR A 4 -4.938 -0.967 -0.806 1.00 0.00 O ATOM 22 CB TYR A 4 -6.423 -2.163 1.951 1.00 0.00 C ATOM 23 CG TYR A 4 -7.463 -3.111 2.534 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.622 -2.615 3.144 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.321 -4.497 2.421 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.604 -3.479 3.630 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.297 -5.377 2.900 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.448 -4.865 3.508 1.00 0.00 C ATOM 29 OH TYR A 4 -10.446 -5.660 3.996 1.00 0.00 O ATOM 0 H TYR A 4 -6.882 -3.445 -0.121 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.703 -0.828 0.756 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.499 -2.717 1.782 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.201 -1.390 2.687 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.758 -1.548 3.240 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.435 -4.899 1.952 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.488 -3.077 4.102 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.163 -6.444 2.801 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.216 -6.601 3.848 1.00 0.00 H new ATOM 39 N VAL A 3 -5.329 0.519 0.889 1.00 0.00 N ATOM 40 CA VAL A 3 -4.166 1.366 0.541 1.00 0.00 C ATOM 41 C VAL A 3 -2.901 0.701 1.216 1.00 0.00 C ATOM 42 O VAL A 3 -2.283 1.253 2.122 1.00 0.00 O ATOM 43 CB VAL A 3 -4.372 2.851 0.931 1.00 0.00 C ATOM 44 CG1 VAL A 3 -3.236 3.754 0.407 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.718 3.425 0.428 1.00 0.00 C ATOM 0 H VAL A 3 -5.867 0.840 1.694 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.026 1.407 -0.539 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.371 2.854 2.021 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.424 4.785 0.705 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.286 3.423 0.826 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.195 3.692 -0.680 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.805 4.468 0.732 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.758 3.359 -0.659 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.541 2.853 0.857 1.00 0.00 H new ATOM 55 N LYS A 2 -2.513 -0.526 0.713 1.00 0.00 N ATOM 56 CA LYS A 2 -1.371 -1.308 1.228 1.00 0.00 C ATOM 57 C LYS A 2 -0.082 -0.939 0.403 1.00 0.00 C ATOM 58 O LYS A 2 0.610 -1.803 -0.126 1.00 0.00 O ATOM 59 CB LYS A 2 -1.711 -2.824 1.305 1.00 0.00 C ATOM 60 CG LYS A 2 -2.540 -3.495 0.181 1.00 0.00 C ATOM 61 CD LYS A 2 -2.010 -3.373 -1.262 1.00 0.00 C ATOM 62 CE LYS A 2 -2.985 -3.898 -2.331 1.00 0.00 C ATOM 63 NZ LYS A 2 -3.254 -5.320 -2.133 1.00 0.00 N ATOM 0 H LYS A 2 -2.997 -0.982 -0.061 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.153 -1.043 2.263 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.767 -3.364 1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.244 -2.989 2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.632 -4.555 0.417 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.545 -3.074 0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.788 -2.326 -1.470 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.071 -3.920 -1.341 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.918 -3.337 -2.286 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.564 -3.737 -3.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.859 -5.669 -2.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.357 -5.846 -2.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.738 -5.458 -1.223 1.00 0.00 H new ATOM 76 N ALA A 1 0.246 0.406 0.353 1.00 0.00 N ATOM 77 CA ALA A 1 1.423 0.864 -0.389 1.00 0.00 C ATOM 78 C ALA A 1 1.818 2.282 0.047 1.00 0.00 C ATOM 79 O ALA A 1 1.110 3.064 0.648 1.00 0.00 O ATOM 80 CB ALA A 1 1.201 0.869 -1.920 1.00 0.00 C ATOM 81 OXT ALA A 1 3.048 2.647 -0.389 1.00 0.00 O ATOM 0 H ALA A 1 -0.286 1.146 0.811 1.00 0.00 H new ATOM 0 HA ALA A 1 2.219 0.155 -0.159 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.106 1.217 -2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.967 -0.141 -2.257 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.373 1.534 -2.165 1.00 0.00 H new TER 87 ALA A 1