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 -119:sc= 0.325 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -7.032 -4.430 -2.577 1.00 0.00 C HETATM 2 O ACE A 6 -6.486 -4.809 -1.547 1.00 0.00 O HETATM 3 CH3 ACE A 6 -6.316 -4.512 -3.915 1.00 0.00 C HETATM 0 H1 ACE A 6 -6.885 -5.147 -4.594 1.00 0.00 H new HETATM 0 H2 ACE A 6 -6.227 -3.513 -4.342 1.00 0.00 H new HETATM 0 H3 ACE A 6 -5.322 -4.935 -3.770 1.00 0.00 H new ATOM 7 N SER A 5 -8.300 -3.891 -2.596 1.00 0.00 N ATOM 8 CA SER A 5 -9.187 -3.710 -1.423 1.00 0.00 C ATOM 9 C SER A 5 -8.772 -2.503 -0.539 1.00 0.00 C ATOM 10 O SER A 5 -9.606 -1.688 -0.150 1.00 0.00 O ATOM 11 CB SER A 5 -9.437 -4.926 -0.508 1.00 0.00 C ATOM 12 OG SER A 5 -10.451 -4.680 0.460 1.00 0.00 O ATOM 0 H SER A 5 -8.731 -3.566 -3.461 1.00 0.00 H new ATOM 0 HA SER A 5 -10.138 -3.530 -1.924 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.722 -5.783 -1.118 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.510 -5.191 0.001 1.00 0.00 H new ATOM 0 HG SER A 5 -10.073 -4.769 1.360 1.00 0.00 H new ATOM 18 N TYR A 4 -7.448 -2.438 -0.189 1.00 0.00 N ATOM 19 CA TYR A 4 -6.866 -1.481 0.770 1.00 0.00 C ATOM 20 C TYR A 4 -5.679 -0.640 0.182 1.00 0.00 C ATOM 21 O TYR A 4 -5.051 -1.032 -0.800 1.00 0.00 O ATOM 22 CB TYR A 4 -6.328 -2.224 2.006 1.00 0.00 C ATOM 23 CG TYR A 4 -7.331 -3.180 2.635 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.491 -2.696 3.250 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.163 -4.565 2.547 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.449 -3.568 3.766 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.112 -5.454 3.060 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.265 -4.954 3.674 1.00 0.00 C ATOM 29 OH TYR A 4 -10.242 -5.755 4.190 1.00 0.00 O ATOM 0 H TYR A 4 -6.752 -3.071 -0.584 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.679 -0.800 1.024 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.436 -2.783 1.722 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.021 -1.492 2.753 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.647 -1.630 3.326 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.277 -4.958 2.070 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.336 -3.173 4.238 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.956 -6.520 2.983 1.00 0.00 H new ATOM 0 HH TYR A 4 -9.996 -6.695 4.062 1.00 0.00 H new ATOM 39 N VAL A 3 -5.323 0.512 0.867 1.00 0.00 N ATOM 40 CA VAL A 3 -4.173 1.332 0.430 1.00 0.00 C ATOM 41 C VAL A 3 -2.891 0.666 1.070 1.00 0.00 C ATOM 42 O VAL A 3 -2.276 1.195 1.991 1.00 0.00 O ATOM 43 CB VAL A 3 -4.340 2.828 0.793 1.00 0.00 C ATOM 44 CG1 VAL A 3 -3.204 3.696 0.217 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.692 3.413 0.321 1.00 0.00 C ATOM 0 H VAL A 3 -5.810 0.864 1.691 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.087 1.344 -0.657 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.305 2.858 1.882 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.364 4.737 0.497 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.248 3.355 0.615 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.196 3.610 -0.870 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.752 4.464 0.603 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.769 3.323 -0.763 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.509 2.864 0.789 1.00 0.00 H new ATOM 55 N LYS A 2 -2.491 -0.544 0.527 1.00 0.00 N ATOM 56 CA LYS A 2 -1.378 -1.351 1.072 1.00 0.00 C ATOM 57 C LYS A 2 -0.021 -0.915 0.400 1.00 0.00 C ATOM 58 O LYS A 2 0.739 -1.739 -0.100 1.00 0.00 O ATOM 59 CB LYS A 2 -1.704 -2.869 1.002 1.00 0.00 C ATOM 60 CG LYS A 2 -2.353 -3.478 -0.266 1.00 0.00 C ATOM 61 CD LYS A 2 -1.625 -3.250 -1.604 1.00 0.00 C ATOM 62 CE LYS A 2 -2.369 -3.802 -2.833 1.00 0.00 C ATOM 63 NZ LYS A 2 -2.565 -5.246 -2.842 1.00 0.00 N ATOM 0 H LYS A 2 -2.938 -0.963 -0.289 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.250 -1.155 2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.772 -3.406 1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.363 -3.095 1.840 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.451 -4.553 -0.113 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.362 -3.075 -0.357 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.467 -2.180 -1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.640 -3.714 -1.552 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.344 -3.319 -2.895 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.816 -3.521 -3.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.073 -5.522 -3.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.641 -5.722 -2.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.121 -5.526 -2.009 1.00 0.00 H new ATOM 76 N ALA A 1 0.288 0.434 0.461 1.00 0.00 N ATOM 77 CA ALA A 1 1.543 0.948 -0.086 1.00 0.00 C ATOM 78 C ALA A 1 1.970 2.308 0.542 1.00 0.00 C ATOM 79 O ALA A 1 2.987 2.905 0.253 1.00 0.00 O ATOM 80 CB ALA A 1 1.536 1.059 -1.623 1.00 0.00 C ATOM 81 OXT ALA A 1 1.137 2.844 1.475 1.00 0.00 O ATOM 0 H ALA A 1 -0.316 1.142 0.877 1.00 0.00 H new ATOM 0 HA ALA A 1 2.285 0.200 0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.496 1.446 -1.964 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.367 0.074 -2.058 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.740 1.735 -1.935 1.00 0.00 H new TER 88 ALA A 1