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 100:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.459 2.421 -1.390 1.00 0.00 C HETATM 2 O ACB A 1 2.963 1.576 -2.172 1.00 0.00 O HETATM 3 OXT ACB A 1 3.326 2.325 -0.149 1.00 0.00 O HETATM 4 CA ACB A 1 4.261 3.618 -1.958 1.00 0.00 C HETATM 5 N ACB A 1 5.394 3.796 -1.005 1.00 0.00 N HETATM 6 CB ACB A 1 3.415 4.925 -2.182 1.00 0.00 C HETATM 7 CG ACB A 1 2.730 5.475 -0.894 1.00 0.00 C HETATM 8 C4 ACB A 1 4.254 6.084 -2.782 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.404 5.787 0.096 1.00 0.00 O HETATM 0 HXT ACB A 1 4.141 1.943 0.239 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.645 4.601 -2.883 1.00 0.00 H new HETATM 0 HA ACB A 1 4.608 3.410 -2.970 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.073 6.328 -2.106 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.659 5.779 -3.747 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.620 6.961 -2.916 1.00 0.00 H new ATOM 16 N VAL A 2 1.395 5.660 -0.940 1.00 0.00 N ATOM 17 CA VAL A 2 0.586 6.226 0.176 1.00 0.00 C ATOM 18 C VAL A 2 0.083 5.095 1.099 1.00 0.00 C ATOM 19 O VAL A 2 -0.951 5.274 1.757 1.00 0.00 O ATOM 20 CB VAL A 2 -0.479 7.289 -0.290 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.093 8.243 -1.364 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.843 6.744 -0.780 1.00 0.00 C ATOM 0 HA VAL A 2 1.231 6.841 0.804 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.693 7.820 0.637 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.673 8.961 -1.658 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.952 8.776 -0.957 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.404 7.666 -2.235 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.484 7.576 -1.071 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.686 6.089 -1.637 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.320 6.182 0.023 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -4.010 -4.562 -1.479 1.00 0.00 C HETATM 33 O1 1ZN A 3 -3.963 -3.890 -0.202 1.00 0.00 O HETATM 34 C2 1ZN A 3 -3.286 -2.602 -0.166 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.408 -1.523 -0.272 1.00 0.00 C HETATM 36 C4 1ZN A 3 -5.625 -1.842 -1.161 1.00 0.00 C HETATM 37 C5 1ZN A 3 -5.610 -1.523 -2.525 1.00 0.00 C HETATM 38 C6 1ZN A 3 -6.708 -1.822 -3.328 1.00 0.00 C HETATM 39 C7 1ZN A 3 -7.826 -2.442 -2.777 1.00 0.00 C HETATM 40 C8 1ZN A 3 -7.850 -2.763 -1.422 1.00 0.00 C HETATM 41 C9 1ZN A 3 -6.753 -2.468 -0.617 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.407 -2.540 1.131 1.00 0.00 C HETATM 43 C11 1ZN A 3 -1.153 -3.442 1.048 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.910 -1.126 1.463 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.664 -0.084 0.634 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.891 -0.231 -0.878 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.230 1.070 1.201 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.031 1.495 1.412 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.456 2.821 2.065 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.792 3.952 1.155 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.566 2.679 3.175 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.169 1.879 4.439 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.173 4.062 3.557 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.488 5.089 3.535 1.00 0.00 O HETATM 0 H9 1ZN A 3 -8.684 -2.677 -3.407 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -6.692 -1.570 -4.388 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -4.735 -1.039 -2.960 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -4.772 -1.318 0.735 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -3.955 -0.603 -0.641 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -2.589 -2.430 -0.986 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -4.531 -3.934 -2.202 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.320 2.361 4.923 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.896 0.863 4.155 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.011 1.849 5.130 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.328 2.064 2.697 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.484 3.099 2.541 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.832 0.831 1.087 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -2.014 1.751 1.533 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -2.995 -4.752 -1.828 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.257 -1.029 -1.265 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.937 -0.474 -1.067 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.641 0.706 -1.376 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.729 -0.933 2.520 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -1.459 -4.478 0.902 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -0.532 -3.126 0.210 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -0.583 -3.359 1.973 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -3.081 -2.891 1.912 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -6.772 -2.726 0.442 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -8.728 -3.245 -0.992 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -4.540 -5.509 -1.373 1.00 0.00 H new HETATM 82 N FGA A 4 3.428 4.027 4.044 1.00 0.00 N HETATM 83 CA FGA A 4 4.171 5.232 4.508 1.00 0.00 C HETATM 84 C FGA A 4 5.143 4.813 5.630 1.00 0.00 C HETATM 85 O FGA A 4 4.972 3.728 6.234 1.00 0.00 O HETATM 86 CB FGA A 4 4.902 5.882 3.297 1.00 0.00 C HETATM 87 CG FGA A 4 6.387 5.465 3.129 1.00 0.00 C HETATM 88 CD FGA A 4 6.829 5.026 1.701 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.887 5.897 0.824 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.013 6.302 3.438 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.591 4.644 3.817 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.362 5.625 2.385 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.854 6.966 3.401 1.00 0.00 H new HETATM 0 HA FGA A 4 3.492 5.981 4.917 1.00 0.00 H new HETATM 0 H FGA A 4 3.612 3.119 4.470 1.00 0.00 H new HETATM 96 N MDH A 5 7.146 3.720 1.408 1.00 0.00 N HETATM 97 CM MDH A 5 7.138 2.680 2.474 1.00 0.00 C HETATM 98 CA MDH A 5 7.566 3.280 0.073 1.00 0.00 C HETATM 99 C MDH A 5 6.494 3.018 -1.002 1.00 0.00 C HETATM 100 O MDH A 5 6.672 2.109 -1.824 1.00 0.00 O HETATM 101 CB MDH A 5 8.861 3.088 -0.257 1.00 0.00 C HETATM 102 CG MDH A 5 10.083 3.293 0.613 1.00 0.00 C HETATM 0 HM3 MDH A 5 6.455 1.878 2.195 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.143 2.275 2.595 1.00 0.00 H new HETATM 0 HM1 MDH A 5 6.811 3.125 3.414 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.130 4.333 0.935 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.020 2.645 1.487 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.980 3.049 0.044 1.00 0.00 H new HETATM 0 HB MDH A 5 9.050 2.743 -1.274 1.00 0.00 H new TER 110 MDH A 5