USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 hydrogens (46 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 NoAdj-H: A 1 ACB HD2 : A 1 ACB OD2 : A 1 ACB CG :(short bond) USER MOD NoAdj-H: A 1 ACB H2 : A 1 ACB N : A 5 MDH C :(H bumps) USER MOD NoAdj-H: A 1 ACB H : A 1 ACB N : A 5 MDH C :(H bumps) USER MOD NoAdj-H: A 3 1ZN H24 : A 3 1ZN N1 : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 3 1ZN H23 : A 3 1ZN N1 : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 4 FGA H2 : A 4 FGA N : A 3 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 4 FGA H : A 4 FGA N : A 3 1ZN C20 :(H bumps) USER MOD NoAdj-H: A 5 MDH H : A 5 MDH N : A 4 FGA CD :(H bumps) USER MOD Single : A 1 ACB OXT : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.468 2.529 -1.080 1.00 0.00 C HETATM 2 O ACB A 1 3.600 2.404 0.161 1.00 0.00 O HETATM 3 OXT ACB A 1 2.716 1.776 -1.740 1.00 0.00 O HETATM 4 CA ACB A 1 4.247 3.637 -1.830 1.00 0.00 C HETATM 5 N ACB A 1 5.462 3.870 -1.000 1.00 0.00 N HETATM 6 CB ACB A 1 3.417 4.944 -2.111 1.00 0.00 C HETATM 7 CG ACB A 1 2.682 5.518 -0.862 1.00 0.00 C HETATM 8 C4 ACB A 1 4.286 6.090 -2.695 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.317 5.852 0.146 1.00 0.00 O HETATM 0 HXT ACB A 1 2.746 2.031 -2.686 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.676 4.612 -2.838 1.00 0.00 H new HETATM 0 HA ACB A 1 4.499 3.319 -2.842 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.078 6.342 -1.989 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.729 5.767 -3.637 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.662 6.967 -2.869 1.00 0.00 H new ATOM 16 N VAL A 2 1.342 5.642 -0.941 1.00 0.00 N ATOM 17 CA VAL A 2 0.482 6.182 0.150 1.00 0.00 C ATOM 18 C VAL A 2 0.012 5.041 1.077 1.00 0.00 C ATOM 19 O VAL A 2 -1.044 5.178 1.708 1.00 0.00 O ATOM 20 CB VAL A 2 -0.620 7.189 -0.353 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.506 6.568 -1.456 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.532 7.822 0.727 1.00 0.00 C ATOM 0 HA VAL A 2 1.083 6.833 0.785 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.020 8.010 -0.746 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.253 7.295 -1.775 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.885 6.288 -2.307 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.006 5.682 -1.065 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.246 8.495 0.252 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.071 7.035 1.255 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.922 8.382 1.435 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -2.981 -4.301 4.396 1.00 0.00 C HETATM 33 O1 1ZN A 3 -2.645 -3.272 3.440 1.00 0.00 O HETATM 34 C2 1ZN A 3 -1.937 -3.701 2.243 1.00 0.00 C HETATM 35 C3 1ZN A 3 -2.397 -5.166 1.971 1.00 0.00 C HETATM 36 C4 1ZN A 3 -1.365 -6.140 1.375 1.00 0.00 C HETATM 37 C5 1ZN A 3 -0.764 -7.117 2.178 1.00 0.00 C HETATM 38 C6 1ZN A 3 0.163 -8.003 1.633 1.00 0.00 C HETATM 39 C7 1ZN A 3 0.494 -7.921 0.284 1.00 0.00 C HETATM 40 C8 1ZN A 3 -0.098 -6.954 -0.524 1.00 0.00 C HETATM 41 C9 1ZN A 3 -1.028 -6.070 0.017 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.236 -2.677 1.096 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.738 -2.595 0.736 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.787 -1.253 1.446 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.466 -0.221 0.629 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.515 -0.418 -0.892 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.104 0.948 1.214 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.128 1.444 1.437 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.468 2.798 2.082 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.772 3.933 1.164 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.554 2.728 3.223 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.169 1.914 4.481 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.066 4.147 3.610 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.295 5.108 3.689 1.00 0.00 O HETATM 0 H9 1ZN A 3 1.219 -8.616 -0.141 1.00 0.00 H new HETATM 0 H8 1ZN A 3 0.629 -8.760 2.263 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -1.023 -7.185 3.235 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -2.751 -5.587 2.912 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -3.252 -5.129 1.296 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -0.851 -3.711 2.337 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -3.623 -5.043 3.921 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.280 2.349 4.938 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.963 0.882 4.198 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.992 1.937 5.195 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.365 2.156 2.773 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.498 3.033 2.530 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.969 0.823 1.129 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.928 1.576 1.552 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -2.069 -4.783 4.748 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.825 -1.211 -1.179 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.527 -0.692 -1.191 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.228 0.509 -1.388 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.715 -1.039 2.512 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -4.087 -3.573 0.405 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.306 -2.285 1.613 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.881 -1.869 -0.064 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.668 -3.059 0.248 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -1.496 -5.319 -0.620 1.00 0.00 H new HETATM 0 H10 1ZN A 3 0.166 -6.889 -1.579 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -3.505 -3.855 5.241 1.00 0.00 H new HETATM 82 N FGA A 4 3.371 4.222 3.936 1.00 0.00 N HETATM 83 CA FGA A 4 4.056 5.487 4.323 1.00 0.00 C HETATM 84 C FGA A 4 4.730 5.285 5.696 1.00 0.00 C HETATM 85 O FGA A 4 5.805 5.875 5.959 1.00 0.00 O HETATM 86 CB FGA A 4 5.073 5.881 3.212 1.00 0.00 C HETATM 87 CG FGA A 4 6.420 5.113 3.255 1.00 0.00 C HETATM 88 CD FGA A 4 6.657 4.062 2.129 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.092 2.967 2.236 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.230 5.842 3.217 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.493 4.605 4.217 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.609 5.716 2.240 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.278 6.949 3.290 1.00 0.00 H new HETATM 0 HA FGA A 4 3.345 6.308 4.417 1.00 0.00 H new HETATM 96 N MDH A 5 7.464 4.328 1.047 1.00 0.00 N HETATM 97 CM MDH A 5 8.216 5.611 0.957 1.00 0.00 C HETATM 98 CA MDH A 5 7.688 3.364 -0.037 1.00 0.00 C HETATM 99 C MDH A 5 6.541 3.064 -1.021 1.00 0.00 C HETATM 100 O MDH A 5 6.643 2.103 -1.793 1.00 0.00 O HETATM 101 CB MDH A 5 8.873 2.748 -0.232 1.00 0.00 C HETATM 102 CG MDH A 5 10.148 2.909 0.569 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.287 5.406 0.956 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.945 6.128 0.037 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.968 6.239 1.813 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.474 3.948 0.529 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.965 2.626 1.606 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.924 2.268 0.150 1.00 0.00 H new HETATM 0 HB MDH A 5 8.918 2.050 -1.068 1.00 0.00 H new TER 110 MDH A 5