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+ -163:sc= 0.207 (180deg=0.121) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -41:sc= 1.08 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -7.295 2.131 3.971 1.00 0.00 C HETATM 2 O ACE A 6 -7.873 2.576 2.987 1.00 0.00 O HETATM 3 CH3 ACE A 6 -6.244 2.955 4.696 1.00 0.00 C HETATM 0 H1 ACE A 6 -6.553 3.111 5.729 1.00 0.00 H new HETATM 0 H2 ACE A 6 -5.291 2.426 4.678 1.00 0.00 H new HETATM 0 H3 ACE A 6 -6.133 3.920 4.201 1.00 0.00 H new ATOM 7 N SER A 5 -7.554 0.879 4.483 1.00 0.00 N ATOM 8 CA SER A 5 -8.425 -0.148 3.853 1.00 0.00 C ATOM 9 C SER A 5 -7.541 -0.949 2.810 1.00 0.00 C ATOM 10 O SER A 5 -6.673 -1.731 3.185 1.00 0.00 O ATOM 11 CB SER A 5 -9.819 0.196 3.297 1.00 0.00 C ATOM 12 OG SER A 5 -9.956 0.981 2.113 1.00 0.00 O ATOM 0 H SER A 5 -7.149 0.562 5.364 1.00 0.00 H new ATOM 0 HA SER A 5 -8.767 -0.734 4.706 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.335 -0.747 3.118 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.362 0.712 4.089 1.00 0.00 H new ATOM 0 HG SER A 5 -9.305 1.713 2.129 1.00 0.00 H new ATOM 18 N TYR A 4 -7.746 -0.719 1.454 1.00 0.00 N ATOM 19 CA TYR A 4 -7.112 -1.564 0.390 1.00 0.00 C ATOM 20 C TYR A 4 -5.768 -1.018 -0.212 1.00 0.00 C ATOM 21 O TYR A 4 -5.197 -1.451 -1.209 1.00 0.00 O ATOM 22 CB TYR A 4 -8.109 -1.705 -0.737 1.00 0.00 C ATOM 23 CG TYR A 4 -9.406 -2.403 -0.380 1.00 0.00 C ATOM 24 CD1 TYR A 4 -9.411 -3.779 -0.116 1.00 0.00 C ATOM 25 CD2 TYR A 4 -10.609 -1.704 -0.248 1.00 0.00 C ATOM 26 CE1 TYR A 4 -10.581 -4.437 0.261 1.00 0.00 C ATOM 27 CE2 TYR A 4 -11.792 -2.348 0.129 1.00 0.00 C ATOM 28 CZ TYR A 4 -11.780 -3.723 0.385 1.00 0.00 C ATOM 29 OH TYR A 4 -12.894 -4.418 0.762 1.00 0.00 O ATOM 0 H TYR A 4 -8.335 0.031 1.092 1.00 0.00 H new ATOM 0 HA TYR A 4 -6.851 -2.506 0.873 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -8.345 -0.711 -1.116 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -7.635 -2.253 -1.551 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.492 -4.340 -0.206 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -10.626 -0.642 -0.442 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.563 -5.499 0.458 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -12.710 -1.787 0.222 1.00 0.00 H new ATOM 0 HH TYR A 4 -13.659 -3.807 0.812 1.00 0.00 H new ATOM 39 N VAL A 3 -5.262 -0.041 0.582 1.00 0.00 N ATOM 40 CA VAL A 3 -4.208 0.929 0.248 1.00 0.00 C ATOM 41 C VAL A 3 -2.901 0.318 0.867 1.00 0.00 C ATOM 42 O VAL A 3 -2.434 0.723 1.928 1.00 0.00 O ATOM 43 CB VAL A 3 -4.561 2.339 0.762 1.00 0.00 C ATOM 44 CG1 VAL A 3 -3.471 3.370 0.418 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.922 2.831 0.221 1.00 0.00 C ATOM 0 H VAL A 3 -5.607 0.092 1.533 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.081 1.080 -0.824 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.628 2.251 1.846 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.762 4.349 0.799 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.528 3.069 0.874 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.350 3.424 -0.664 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.129 3.828 0.609 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.890 2.865 -0.868 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.709 2.147 0.539 1.00 0.00 H new ATOM 55 N LYS A 2 -2.293 -0.695 0.134 1.00 0.00 N ATOM 56 CA LYS A 2 -1.172 -1.479 0.698 1.00 0.00 C ATOM 57 C LYS A 2 0.179 -0.719 0.395 1.00 0.00 C ATOM 58 O LYS A 2 1.079 -1.260 -0.242 1.00 0.00 O ATOM 59 CB LYS A 2 -1.185 -2.924 0.154 1.00 0.00 C ATOM 60 CG LYS A 2 -2.512 -3.719 0.258 1.00 0.00 C ATOM 61 CD LYS A 2 -3.215 -3.677 1.626 1.00 0.00 C ATOM 62 CE LYS A 2 -4.455 -4.578 1.698 1.00 0.00 C ATOM 63 NZ LYS A 2 -5.061 -4.479 3.022 1.00 0.00 N ATOM 0 H LYS A 2 -2.566 -0.962 -0.812 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.276 -1.567 1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.895 -2.890 -0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.414 -3.488 0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.202 -3.337 -0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.310 -4.760 0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.509 -3.980 2.399 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.507 -2.650 1.845 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.175 -4.283 0.935 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.177 -5.612 1.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.707 -5.281 3.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.316 -4.497 3.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.593 -3.588 3.095 1.00 0.00 H new ATOM 76 N ALA A 1 0.304 0.562 0.907 1.00 0.00 N ATOM 77 CA ALA A 1 1.505 1.360 0.655 1.00 0.00 C ATOM 78 C ALA A 1 1.611 2.517 1.657 1.00 0.00 C ATOM 79 O ALA A 1 0.706 2.961 2.334 1.00 0.00 O ATOM 80 CB ALA A 1 1.545 1.950 -0.774 1.00 0.00 C ATOM 81 OXT ALA A 1 2.834 3.101 1.663 1.00 0.00 O ATOM 0 H ALA A 1 -0.405 1.025 1.476 1.00 0.00 H new ATOM 0 HA ALA A 1 2.346 0.676 0.769 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.458 2.532 -0.902 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.526 1.140 -1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.680 2.595 -0.926 1.00 0.00 H new TER 88 ALA A 1