USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, 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 5 MDH H : A 5 MDH N : A 4 FGA CD :(H bumps) USER MOD Single : A 1 ACB OXT : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.344 2.368 -1.735 1.00 0.00 C HETATM 2 O ACB A 1 2.708 1.791 -2.649 1.00 0.00 O HETATM 3 OXT ACB A 1 3.276 1.985 -0.545 1.00 0.00 O HETATM 4 CA ACB A 1 4.240 3.585 -2.070 1.00 0.00 C HETATM 5 N ACB A 1 5.269 3.603 -0.991 1.00 0.00 N HETATM 6 CB ACB A 1 3.463 4.945 -2.221 1.00 0.00 C HETATM 7 CG ACB A 1 2.799 5.455 -0.906 1.00 0.00 C HETATM 8 C4 ACB A 1 4.362 6.092 -2.753 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.475 5.632 0.116 1.00 0.00 O HETATM 0 HXT ACB A 1 3.112 1.019 -0.521 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.682 4.701 -2.941 1.00 0.00 H new HETATM 0 HA ACB A 1 4.688 3.479 -3.058 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.190 6.255 -2.063 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.755 5.822 -3.733 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.774 7.006 -2.837 1.00 0.00 H new ATOM 16 N VAL A 2 1.484 5.744 -0.957 1.00 0.00 N ATOM 17 CA VAL A 2 0.689 6.228 0.206 1.00 0.00 C ATOM 18 C VAL A 2 0.151 5.032 1.020 1.00 0.00 C ATOM 19 O VAL A 2 -1.003 5.075 1.465 1.00 0.00 O ATOM 20 CB VAL A 2 -0.340 7.364 -0.160 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.351 8.738 -0.312 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.243 7.116 -1.393 1.00 0.00 C ATOM 0 HA VAL A 2 1.348 6.762 0.890 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.010 7.354 0.699 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.393 9.494 -0.564 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.837 9.007 0.626 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.097 8.684 -1.105 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.904 7.970 -1.537 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.621 6.985 -2.279 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.840 6.218 -1.232 1.00 0.00 H new HETATM 32 C1 1ZN A 3 0.967 -2.942 2.888 1.00 0.00 C HETATM 33 O1 1ZN A 3 0.483 -3.461 1.630 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.929 -3.809 1.568 1.00 0.00 C HETATM 35 C3 1ZN A 3 -1.412 -3.914 3.047 1.00 0.00 C HETATM 36 C4 1ZN A 3 -0.930 -5.121 3.872 1.00 0.00 C HETATM 37 C5 1ZN A 3 -1.078 -6.423 3.378 1.00 0.00 C HETATM 38 C6 1ZN A 3 -0.641 -7.513 4.127 1.00 0.00 C HETATM 39 C7 1ZN A 3 -0.055 -7.311 5.373 1.00 0.00 C HETATM 40 C8 1ZN A 3 0.096 -6.021 5.874 1.00 0.00 C HETATM 41 C9 1ZN A 3 -0.343 -4.930 5.129 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.665 -2.738 0.692 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.205 -2.866 0.751 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.323 -1.302 1.109 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.166 -0.194 0.345 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.353 -0.293 -1.176 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.869 0.966 0.982 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.333 1.474 1.315 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.598 2.798 2.050 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.967 3.979 1.217 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.580 2.682 3.278 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.058 1.880 4.495 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.112 4.079 3.716 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.403 5.087 3.647 1.00 0.00 O HETATM 0 H9 1ZN A 3 0.287 -8.165 5.958 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -0.758 -8.524 3.737 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -1.537 -6.584 2.403 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -1.102 -3.007 3.566 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -2.502 -3.923 3.044 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -1.142 -4.763 1.086 1.00 0.00 H new HETATM 0 H3 1ZN A 3 0.426 -2.029 3.138 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.151 2.349 4.878 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.837 0.858 4.189 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.818 1.868 5.276 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.403 2.080 2.894 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.406 3.004 2.421 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.207 0.886 1.035 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.727 1.575 1.265 1.00 0.00 H new HETATM 0 H2 1ZN A 3 0.810 -3.683 3.672 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.636 -1.005 -1.585 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.366 -0.630 -1.397 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.190 0.686 -1.627 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.186 -1.150 2.180 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.502 -3.851 0.390 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -3.541 -2.740 1.780 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.658 -2.098 0.125 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.312 -2.936 -0.320 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -0.229 -3.921 5.526 1.00 0.00 H new HETATM 0 H10 1ZN A 3 0.558 -5.865 6.849 1.00 0.00 H new HETATM 0 H1 1ZN A 3 2.031 -2.722 2.805 1.00 0.00 H new HETATM 82 N FGA A 4 3.400 4.109 4.109 1.00 0.00 N HETATM 83 CA FGA A 4 4.103 5.348 4.547 1.00 0.00 C HETATM 84 C FGA A 4 5.052 4.993 5.710 1.00 0.00 C HETATM 85 O FGA A 4 5.611 3.871 5.743 1.00 0.00 O HETATM 86 CB FGA A 4 4.853 5.968 3.333 1.00 0.00 C HETATM 87 CG FGA A 4 6.284 5.416 3.096 1.00 0.00 C HETATM 88 CD FGA A 4 6.421 4.260 2.062 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.676 3.280 2.191 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.918 6.241 2.771 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.678 5.068 4.051 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.261 5.799 2.434 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.915 7.047 3.475 1.00 0.00 H new HETATM 0 HA FGA A 4 3.397 6.096 4.908 1.00 0.00 H new HETATM 0 H FGA A 4 3.592 3.222 4.574 1.00 0.00 H new HETATM 96 N MDH A 5 7.335 4.309 1.034 1.00 0.00 N HETATM 97 CM MDH A 5 8.246 5.476 0.883 1.00 0.00 C HETATM 98 CA MDH A 5 7.487 3.231 0.049 1.00 0.00 C HETATM 99 C MDH A 5 6.538 3.188 -1.165 1.00 0.00 C HETATM 100 O MDH A 5 6.965 2.778 -2.251 1.00 0.00 O HETATM 101 CB MDH A 5 8.462 2.302 0.131 1.00 0.00 C HETATM 102 CG MDH A 5 9.528 2.163 1.197 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.281 5.143 0.963 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.087 5.938 -0.092 1.00 0.00 H new HETATM 0 HM1 MDH A 5 8.038 6.204 1.667 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.136 3.067 1.223 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.055 2.016 2.168 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.162 1.306 0.968 1.00 0.00 H new HETATM 0 HB MDH A 5 8.485 1.561 -0.668 1.00 0.00 H new TER 110 MDH A 5