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+ -179:sc= 0 (180deg=-0.00127) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -46:sc= 1.22 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -6.831 -3.779 -3.920 1.00 0.00 C HETATM 2 O ACE A 6 -6.286 -4.652 -3.256 1.00 0.00 O HETATM 3 CH3 ACE A 6 -6.218 -3.301 -5.226 1.00 0.00 C HETATM 0 H1 ACE A 6 -6.918 -3.479 -6.043 1.00 0.00 H new HETATM 0 H2 ACE A 6 -6.003 -2.235 -5.158 1.00 0.00 H new HETATM 0 H3 ACE A 6 -5.293 -3.846 -5.415 1.00 0.00 H new ATOM 7 N SER A 5 -8.022 -3.185 -3.557 1.00 0.00 N ATOM 8 CA SER A 5 -8.719 -3.325 -2.244 1.00 0.00 C ATOM 9 C SER A 5 -8.244 -2.131 -1.316 1.00 0.00 C ATOM 10 O SER A 5 -8.595 -0.971 -1.523 1.00 0.00 O ATOM 11 CB SER A 5 -8.771 -4.668 -1.489 1.00 0.00 C ATOM 12 OG SER A 5 -7.591 -5.223 -0.910 1.00 0.00 O ATOM 0 H SER A 5 -8.531 -2.578 -4.199 1.00 0.00 H new ATOM 0 HA SER A 5 -9.771 -3.290 -2.525 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.501 -4.557 -0.687 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.169 -5.410 -2.181 1.00 0.00 H new ATOM 0 HG SER A 5 -6.855 -5.172 -1.555 1.00 0.00 H new ATOM 18 N TYR A 4 -7.414 -2.436 -0.254 1.00 0.00 N ATOM 19 CA TYR A 4 -6.918 -1.430 0.694 1.00 0.00 C ATOM 20 C TYR A 4 -5.667 -0.633 0.173 1.00 0.00 C ATOM 21 O TYR A 4 -4.997 -1.047 -0.771 1.00 0.00 O ATOM 22 CB TYR A 4 -6.506 -2.126 2.003 1.00 0.00 C ATOM 23 CG TYR A 4 -7.586 -3.008 2.616 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.705 -2.442 3.237 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.522 -4.403 2.522 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.735 -3.233 3.757 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.543 -5.207 3.032 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.654 -4.626 3.653 1.00 0.00 C ATOM 29 OH TYR A 4 -10.622 -5.463 4.130 1.00 0.00 O ATOM 0 H TYR A 4 -7.088 -3.382 -0.055 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.734 -0.721 0.836 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.622 -2.735 1.813 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.220 -1.366 2.730 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.775 -1.367 3.317 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.669 -4.865 2.047 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.586 -2.772 4.235 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.475 -6.281 2.947 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.367 -6.393 3.953 1.00 0.00 H new ATOM 39 N VAL A 3 -5.320 0.514 0.871 1.00 0.00 N ATOM 40 CA VAL A 3 -4.147 1.321 0.468 1.00 0.00 C ATOM 41 C VAL A 3 -2.887 0.648 1.140 1.00 0.00 C ATOM 42 O VAL A 3 -2.283 1.179 2.068 1.00 0.00 O ATOM 43 CB VAL A 3 -4.309 2.822 0.815 1.00 0.00 C ATOM 44 CG1 VAL A 3 -3.148 3.675 0.264 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.639 3.418 0.299 1.00 0.00 C ATOM 0 H VAL A 3 -5.827 0.871 1.681 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.030 1.324 -0.616 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.305 2.858 1.904 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.305 4.720 0.532 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.207 3.328 0.691 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.110 3.581 -0.821 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.696 4.472 0.572 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.684 3.321 -0.786 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.476 2.882 0.746 1.00 0.00 H new ATOM 55 N LYS A 2 -2.486 -0.566 0.611 1.00 0.00 N ATOM 56 CA LYS A 2 -1.349 -1.354 1.130 1.00 0.00 C ATOM 57 C LYS A 2 -0.028 -0.912 0.394 1.00 0.00 C ATOM 58 O LYS A 2 0.711 -1.733 -0.142 1.00 0.00 O ATOM 59 CB LYS A 2 -1.659 -2.877 1.094 1.00 0.00 C ATOM 60 CG LYS A 2 -2.402 -3.495 -0.118 1.00 0.00 C ATOM 61 CD LYS A 2 -1.796 -3.259 -1.516 1.00 0.00 C ATOM 62 CE LYS A 2 -2.692 -3.729 -2.674 1.00 0.00 C ATOM 63 NZ LYS A 2 -2.874 -5.177 -2.624 1.00 0.00 N ATOM 0 H LYS A 2 -2.953 -1.005 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.185 -1.146 2.187 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.709 -3.402 1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.245 -3.108 1.984 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.471 -4.571 0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.421 -3.107 -0.122 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.592 -2.195 -1.637 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.839 -3.777 -1.578 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.661 -3.233 -2.617 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.244 -3.445 -3.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.467 -5.480 -3.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.947 -5.646 -2.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.337 -5.438 -1.730 1.00 0.00 H new ATOM 76 N ALA A 1 0.275 0.439 0.432 1.00 0.00 N ATOM 77 CA ALA A 1 1.482 0.956 -0.218 1.00 0.00 C ATOM 78 C ALA A 1 1.829 2.352 0.317 1.00 0.00 C ATOM 79 O ALA A 1 1.077 3.089 0.920 1.00 0.00 O ATOM 80 CB ALA A 1 1.340 1.043 -1.755 1.00 0.00 C ATOM 81 OXT ALA A 1 3.074 2.757 -0.030 1.00 0.00 O ATOM 0 H ALA A 1 -0.297 1.145 0.896 1.00 0.00 H new ATOM 0 HA ALA A 1 2.278 0.249 0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.263 1.432 -2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.142 0.050 -2.159 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.514 1.708 -2.007 1.00 0.00 H new TER 88 ALA A 1