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+ 170:sc= 0 (180deg=-0.0798) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -40:sc= 1.2 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -7.443 -2.993 -4.052 1.00 0.00 C HETATM 2 O ACE A 6 -6.793 -3.872 -3.499 1.00 0.00 O HETATM 3 CH3 ACE A 6 -6.983 -2.403 -5.376 1.00 0.00 C HETATM 0 H1 ACE A 6 -7.748 -2.571 -6.134 1.00 0.00 H new HETATM 0 H2 ACE A 6 -6.817 -1.332 -5.259 1.00 0.00 H new HETATM 0 H3 ACE A 6 -6.054 -2.883 -5.685 1.00 0.00 H new ATOM 7 N SER A 5 -8.620 -2.491 -3.540 1.00 0.00 N ATOM 8 CA SER A 5 -9.173 -2.779 -2.189 1.00 0.00 C ATOM 9 C SER A 5 -8.515 -1.763 -1.165 1.00 0.00 C ATOM 10 O SER A 5 -8.786 -0.564 -1.177 1.00 0.00 O ATOM 11 CB SER A 5 -9.242 -4.215 -1.634 1.00 0.00 C ATOM 12 OG SER A 5 -8.051 -4.916 -1.277 1.00 0.00 O ATOM 0 H SER A 5 -9.215 -1.861 -4.078 1.00 0.00 H new ATOM 0 HA SER A 5 -10.245 -2.638 -2.331 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.875 -4.186 -0.747 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.761 -4.821 -2.377 1.00 0.00 H new ATOM 0 HG SER A 5 -7.352 -4.731 -1.939 1.00 0.00 H new ATOM 18 N TYR A 4 -7.620 -2.271 -0.242 1.00 0.00 N ATOM 19 CA TYR A 4 -6.962 -1.439 0.774 1.00 0.00 C ATOM 20 C TYR A 4 -5.705 -0.678 0.217 1.00 0.00 C ATOM 21 O TYR A 4 -5.055 -1.125 -0.726 1.00 0.00 O ATOM 22 CB TYR A 4 -6.480 -2.318 1.940 1.00 0.00 C ATOM 23 CG TYR A 4 -7.559 -3.211 2.539 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.568 -2.675 3.348 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.612 -4.577 2.241 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.594 -3.479 3.846 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.634 -5.396 2.729 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.633 -4.844 3.537 1.00 0.00 C ATOM 29 OH TYR A 4 -10.666 -5.578 4.048 1.00 0.00 O ATOM 0 H TYR A 4 -7.355 -3.255 -0.202 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.705 -0.709 1.095 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.658 -2.944 1.592 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.081 -1.675 2.724 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.552 -1.623 3.590 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.843 -5.010 1.618 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.361 -3.047 4.472 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.652 -6.448 2.484 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.579 -6.510 3.759 1.00 0.00 H new ATOM 39 N VAL A 3 -5.316 0.475 0.885 1.00 0.00 N ATOM 40 CA VAL A 3 -4.158 1.268 0.413 1.00 0.00 C ATOM 41 C VAL A 3 -2.880 0.609 1.065 1.00 0.00 C ATOM 42 O VAL A 3 -2.292 1.125 2.012 1.00 0.00 O ATOM 43 CB VAL A 3 -4.301 2.777 0.726 1.00 0.00 C ATOM 44 CG1 VAL A 3 -3.139 3.604 0.140 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.633 3.370 0.212 1.00 0.00 C ATOM 0 H VAL A 3 -5.780 0.845 1.715 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.082 1.242 -0.674 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.282 2.842 1.814 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.282 4.657 0.385 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.196 3.258 0.564 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.116 3.483 -0.943 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.679 4.431 0.459 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.693 3.247 -0.869 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.468 2.851 0.683 1.00 0.00 H new ATOM 55 N LYS A 2 -2.443 -0.576 0.498 1.00 0.00 N ATOM 56 CA LYS A 2 -1.316 -1.371 1.030 1.00 0.00 C ATOM 57 C LYS A 2 0.038 -0.887 0.384 1.00 0.00 C ATOM 58 O LYS A 2 0.833 -1.683 -0.106 1.00 0.00 O ATOM 59 CB LYS A 2 -1.607 -2.893 0.909 1.00 0.00 C ATOM 60 CG LYS A 2 -2.248 -3.455 -0.384 1.00 0.00 C ATOM 61 CD LYS A 2 -1.519 -3.172 -1.713 1.00 0.00 C ATOM 62 CE LYS A 2 -2.274 -3.676 -2.951 1.00 0.00 C ATOM 63 NZ LYS A 2 -3.461 -2.855 -3.178 1.00 0.00 N ATOM 0 H LYS A 2 -2.872 -0.985 -0.332 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.201 -1.201 2.101 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.663 -3.417 1.058 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.258 -3.166 1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.341 -4.535 -0.273 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.259 -3.055 -0.461 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.360 -2.098 -1.808 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.535 -3.639 -1.684 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.623 -3.639 -3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.563 -4.718 -2.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.873 -3.089 -4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.160 -3.042 -2.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.196 -1.849 -3.161 1.00 0.00 H new ATOM 76 N ALA A 1 0.304 0.470 0.462 1.00 0.00 N ATOM 77 CA ALA A 1 1.547 1.029 -0.069 1.00 0.00 C ATOM 78 C ALA A 1 1.917 2.402 0.566 1.00 0.00 C ATOM 79 O ALA A 1 2.917 3.034 0.293 1.00 0.00 O ATOM 80 CB ALA A 1 1.554 1.145 -1.606 1.00 0.00 C ATOM 81 OXT ALA A 1 1.053 2.909 1.486 1.00 0.00 O ATOM 0 H ALA A 1 -0.326 1.155 0.881 1.00 0.00 H new ATOM 0 HA ALA A 1 2.311 0.306 0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.504 1.567 -1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.424 0.156 -2.046 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.739 1.794 -1.926 1.00 0.00 H new TER 88 ALA A 1