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+ -178:sc= 0 (180deg=-0.00619) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -42:sc= 1.19 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -7.756 -4.030 -3.316 1.00 0.00 C HETATM 2 O ACE A 6 -7.172 -4.819 -2.583 1.00 0.00 O HETATM 3 CH3 ACE A 6 -7.297 -3.814 -4.749 1.00 0.00 C HETATM 0 H1 ACE A 6 -8.105 -4.073 -5.433 1.00 0.00 H new HETATM 0 H2 ACE A 6 -7.024 -2.768 -4.890 1.00 0.00 H new HETATM 0 H3 ACE A 6 -6.432 -4.446 -4.953 1.00 0.00 H new ATOM 7 N SER A 5 -8.859 -3.307 -2.915 1.00 0.00 N ATOM 8 CA SER A 5 -9.385 -3.213 -1.524 1.00 0.00 C ATOM 9 C SER A 5 -8.664 -1.996 -0.813 1.00 0.00 C ATOM 10 O SER A 5 -8.929 -0.831 -1.100 1.00 0.00 O ATOM 11 CB SER A 5 -9.494 -4.450 -0.612 1.00 0.00 C ATOM 12 OG SER A 5 -8.324 -5.092 -0.105 1.00 0.00 O ATOM 0 H SER A 5 -9.413 -2.763 -3.577 1.00 0.00 H new ATOM 0 HA SER A 5 -10.455 -3.072 -1.680 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.098 -4.161 0.248 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.060 -5.203 -1.161 1.00 0.00 H new ATOM 0 HG SER A 5 -7.653 -5.157 -0.816 1.00 0.00 H new ATOM 18 N TYR A 4 -7.719 -2.286 0.153 1.00 0.00 N ATOM 19 CA TYR A 4 -7.030 -1.251 0.937 1.00 0.00 C ATOM 20 C TYR A 4 -5.758 -0.659 0.226 1.00 0.00 C ATOM 21 O TYR A 4 -5.160 -1.278 -0.651 1.00 0.00 O ATOM 22 CB TYR A 4 -6.571 -1.834 2.284 1.00 0.00 C ATOM 23 CG TYR A 4 -7.675 -2.486 3.106 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.616 -1.707 3.790 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.815 -3.877 3.156 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.657 -2.299 4.507 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.853 -4.487 3.866 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.782 -3.693 4.546 1.00 0.00 C ATOM 29 OH TYR A 4 -10.825 -4.214 5.258 1.00 0.00 O ATOM 0 H TYR A 4 -7.435 -3.237 0.389 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.756 -0.447 1.061 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.791 -2.573 2.098 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.120 -1.037 2.875 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.535 -0.630 3.762 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.102 -4.496 2.632 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.368 -1.680 5.033 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.937 -5.563 3.889 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.801 -5.192 5.205 1.00 0.00 H new ATOM 39 N VAL A 3 -5.314 0.573 0.687 1.00 0.00 N ATOM 40 CA VAL A 3 -4.100 1.199 0.121 1.00 0.00 C ATOM 41 C VAL A 3 -2.865 0.519 0.830 1.00 0.00 C ATOM 42 O VAL A 3 -2.344 0.977 1.842 1.00 0.00 O ATOM 43 CB VAL A 3 -4.105 2.751 0.184 1.00 0.00 C ATOM 44 CG1 VAL A 3 -4.345 3.398 1.566 1.00 0.00 C ATOM 45 CG2 VAL A 3 -2.840 3.356 -0.460 1.00 0.00 C ATOM 0 H VAL A 3 -5.773 1.114 1.419 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.049 1.021 -0.953 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.993 3.001 -0.397 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.324 4.483 1.468 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.317 3.087 1.949 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.564 3.080 2.257 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.883 4.443 -0.395 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.956 2.996 0.066 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.786 3.057 -1.507 1.00 0.00 H new ATOM 55 N LYS A 2 -2.376 -0.636 0.232 1.00 0.00 N ATOM 56 CA LYS A 2 -1.299 -1.448 0.840 1.00 0.00 C ATOM 57 C LYS A 2 0.084 -0.836 0.389 1.00 0.00 C ATOM 58 O LYS A 2 0.851 -1.464 -0.336 1.00 0.00 O ATOM 59 CB LYS A 2 -1.483 -2.911 0.403 1.00 0.00 C ATOM 60 CG LYS A 2 -2.793 -3.588 0.887 1.00 0.00 C ATOM 61 CD LYS A 2 -3.385 -4.524 -0.183 1.00 0.00 C ATOM 62 CE LYS A 2 -4.689 -5.238 0.197 1.00 0.00 C ATOM 63 NZ LYS A 2 -4.462 -6.160 1.304 1.00 0.00 N ATOM 0 H LYS A 2 -2.720 -1.000 -0.656 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.331 -1.432 1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.452 -2.954 -0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.636 -3.492 0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.594 -4.156 1.796 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.524 -2.822 1.144 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.562 -3.943 -1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.639 -5.279 -0.430 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.445 -4.504 0.477 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.077 -5.782 -0.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.346 -6.660 1.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.732 -6.851 1.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.146 -5.628 2.140 1.00 0.00 H new ATOM 76 N ALA A 1 0.388 0.426 0.871 1.00 0.00 N ATOM 77 CA ALA A 1 1.614 1.112 0.455 1.00 0.00 C ATOM 78 C ALA A 1 1.955 2.255 1.420 1.00 0.00 C ATOM 79 O ALA A 1 1.190 2.777 2.205 1.00 0.00 O ATOM 80 CB ALA A 1 1.522 1.693 -0.975 1.00 0.00 C ATOM 81 OXT ALA A 1 3.215 2.727 1.256 1.00 0.00 O ATOM 0 H ALA A 1 -0.195 0.949 1.524 1.00 0.00 H new ATOM 0 HA ALA A 1 2.397 0.354 0.469 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.459 2.189 -1.227 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.336 0.886 -1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.706 2.414 -1.023 1.00 0.00 H new TER 88 ALA A 1