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 120:sc= -0.0308 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.637 2.134 -1.464 1.00 0.00 C HETATM 2 O ACB A 1 4.109 1.004 -1.736 1.00 0.00 O HETATM 3 OXT ACB A 1 2.655 2.269 -0.701 1.00 0.00 O HETATM 4 CA ACB A 1 4.274 3.403 -2.082 1.00 0.00 C HETATM 5 N ACB A 1 5.316 3.817 -1.099 1.00 0.00 N HETATM 6 CB ACB A 1 3.250 4.546 -2.430 1.00 0.00 C HETATM 7 CG ACB A 1 2.660 5.281 -1.189 1.00 0.00 C HETATM 8 C4 ACB A 1 3.859 5.631 -3.357 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.392 5.683 -0.276 1.00 0.00 O HETATM 0 HXT ACB A 1 2.912 2.817 0.070 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.448 4.010 -2.937 1.00 0.00 H new HETATM 0 HA ACB A 1 4.699 3.187 -3.062 1.00 0.00 H new HETATM 0 H43 ACB A 1 4.717 6.089 -2.866 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.179 5.172 -4.293 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.109 6.395 -3.565 1.00 0.00 H new ATOM 16 N VAL A 2 1.327 5.485 -1.182 1.00 0.00 N ATOM 17 CA VAL A 2 0.582 6.137 -0.068 1.00 0.00 C ATOM 18 C VAL A 2 0.121 5.080 0.957 1.00 0.00 C ATOM 19 O VAL A 2 -0.988 5.203 1.490 1.00 0.00 O ATOM 20 CB VAL A 2 -0.496 7.179 -0.553 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.428 6.581 -1.631 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.361 7.849 0.542 1.00 0.00 C ATOM 0 HA VAL A 2 1.262 6.787 0.483 1.00 0.00 H new ATOM 0 HB VAL A 2 0.123 7.976 -0.965 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.157 7.331 -1.939 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.837 6.274 -2.494 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.949 5.715 -1.222 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.062 8.543 0.078 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.915 7.084 1.087 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.716 8.392 1.233 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -2.286 -2.828 -4.470 1.00 0.00 C HETATM 33 O1 1ZN A 3 -0.965 -2.371 -4.104 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.891 -1.145 -3.324 1.00 0.00 C HETATM 35 C3 1ZN A 3 -2.142 -0.304 -3.724 1.00 0.00 C HETATM 36 C4 1ZN A 3 -1.980 0.720 -4.864 1.00 0.00 C HETATM 37 C5 1ZN A 3 -2.451 0.430 -6.151 1.00 0.00 C HETATM 38 C6 1ZN A 3 -2.312 1.363 -7.176 1.00 0.00 C HETATM 39 C7 1ZN A 3 -1.703 2.589 -6.924 1.00 0.00 C HETATM 40 C8 1ZN A 3 -1.232 2.886 -5.649 1.00 0.00 C HETATM 41 C9 1ZN A 3 -1.371 1.957 -4.621 1.00 0.00 C HETATM 42 C10 1ZN A 3 -0.789 -1.528 -1.808 1.00 0.00 C HETATM 43 C11 1ZN A 3 0.408 -2.459 -1.501 1.00 0.00 C HETATM 44 C12 1ZN A 3 -0.641 -0.303 -0.898 1.00 0.00 C HETATM 45 C13 1ZN A 3 -0.979 -0.146 0.405 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.618 -1.320 1.165 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.741 1.063 0.971 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.397 1.547 1.506 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.595 2.932 2.144 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.952 4.056 1.234 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.540 2.944 3.406 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.958 2.328 4.700 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.114 4.367 3.673 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.413 5.376 3.547 1.00 0.00 O HETATM 0 H9 1ZN A 3 -1.595 3.318 -7.727 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -2.680 1.133 -8.176 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -2.928 -0.529 -6.351 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -2.936 -0.996 -4.005 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -2.484 0.231 -2.838 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -0.011 -0.533 -3.519 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -2.869 -3.015 -3.568 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.061 2.874 4.991 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.705 1.282 4.524 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.697 2.393 5.498 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.349 2.268 3.130 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.426 3.131 2.468 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.266 0.890 1.484 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.594 1.742 0.997 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -2.782 -2.065 -5.070 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -2.550 -1.605 0.677 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.934 -2.169 1.165 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.823 -1.020 2.193 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -0.197 0.574 -1.370 1.00 0.00 H new HETATM 0 H15 1ZN A 3 0.306 -3.383 -2.070 1.00 0.00 H new HETATM 0 H14 1ZN A 3 1.337 -1.962 -1.780 1.00 0.00 H new HETATM 0 H13 1ZN A 3 0.426 -2.689 -0.436 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.728 -2.043 -1.603 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -1.004 2.194 -3.622 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -0.754 3.846 -5.455 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -2.205 -3.749 -5.048 1.00 0.00 H new HETATM 82 N FGA A 4 3.374 4.403 4.147 1.00 0.00 N HETATM 83 CA FGA A 4 4.096 5.661 4.486 1.00 0.00 C HETATM 84 C FGA A 4 3.698 6.092 5.913 1.00 0.00 C HETATM 85 O FGA A 4 4.329 5.647 6.900 1.00 0.00 O HETATM 86 CB FGA A 4 5.628 5.430 4.339 1.00 0.00 C HETATM 87 CG FGA A 4 6.027 4.247 3.416 1.00 0.00 C HETATM 88 CD FGA A 4 6.432 4.611 1.956 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.000 5.670 1.486 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.860 3.718 3.880 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.190 3.549 3.374 1.00 0.00 H new HETATM 0 HB3 FGA A 4 6.082 6.342 3.952 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.051 5.258 5.329 1.00 0.00 H new HETATM 0 HA FGA A 4 3.823 6.467 3.805 1.00 0.00 H new HETATM 96 N MDH A 5 7.240 3.791 1.202 1.00 0.00 N HETATM 97 CM MDH A 5 7.850 2.570 1.797 1.00 0.00 C HETATM 98 CA MDH A 5 7.605 4.089 -0.188 1.00 0.00 C HETATM 99 C MDH A 5 6.638 3.679 -1.316 1.00 0.00 C HETATM 100 O MDH A 5 7.100 3.240 -2.377 1.00 0.00 O HETATM 101 CB MDH A 5 8.680 4.838 -0.513 1.00 0.00 C HETATM 102 CG MDH A 5 9.689 5.474 0.420 1.00 0.00 C HETATM 0 HM3 MDH A 5 7.555 1.696 1.216 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.936 2.664 1.786 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.506 2.455 2.825 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.180 6.169 1.088 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.180 4.699 1.008 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.435 6.013 -0.164 1.00 0.00 H new HETATM 0 HB MDH A 5 8.842 5.006 -1.578 1.00 0.00 H new TER 110 MDH A 5