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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.385 2.155 -2.057 1.00 0.00 C HETATM 2 O ACB A 1 3.158 1.874 -0.856 1.00 0.00 O HETATM 3 OXT ACB A 1 2.918 1.466 -2.993 1.00 0.00 O HETATM 4 CA ACB A 1 4.262 3.381 -2.409 1.00 0.00 C HETATM 5 N ACB A 1 5.121 3.586 -1.208 1.00 0.00 N HETATM 6 CB ACB A 1 3.453 4.663 -2.830 1.00 0.00 C HETATM 7 CG ACB A 1 3.014 5.567 -1.638 1.00 0.00 C HETATM 8 C4 ACB A 1 4.235 5.563 -3.822 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.729 6.497 -1.246 1.00 0.00 O HETATM 0 HXT ACB A 1 3.204 1.843 -3.851 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.564 4.246 -3.304 1.00 0.00 H new HETATM 0 HA ACB A 1 4.853 3.193 -3.305 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.165 5.892 -3.359 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.460 4.998 -4.726 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.630 6.433 -4.079 1.00 0.00 H new ATOM 16 N VAL A 2 1.791 5.332 -1.119 1.00 0.00 N ATOM 17 CA VAL A 2 1.165 6.151 -0.043 1.00 0.00 C ATOM 18 C VAL A 2 0.527 5.230 1.021 1.00 0.00 C ATOM 19 O VAL A 2 -0.541 5.564 1.545 1.00 0.00 O ATOM 20 CB VAL A 2 0.281 7.339 -0.578 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.094 6.849 -1.085 1.00 0.00 C ATOM 22 CG2 VAL A 2 0.064 8.535 0.382 1.00 0.00 C ATOM 0 HA VAL A 2 1.945 6.702 0.482 1.00 0.00 H new ATOM 0 HB VAL A 2 0.888 7.727 -1.396 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.673 7.699 -1.445 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.950 6.138 -1.898 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.631 6.364 -0.270 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -0.561 9.284 -0.105 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.428 8.188 1.291 1.00 0.00 H new ATOM 0 HG23 VAL A 2 1.027 8.976 0.637 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -6.193 2.160 -1.741 1.00 0.00 C HETATM 33 O1 1ZN A 3 -4.988 1.579 -1.197 1.00 0.00 O HETATM 34 C2 1ZN A 3 -4.518 0.350 -1.821 1.00 0.00 C HETATM 35 C3 1ZN A 3 -3.990 0.758 -3.231 1.00 0.00 C HETATM 36 C4 1ZN A 3 -3.965 -0.326 -4.325 1.00 0.00 C HETATM 37 C5 1ZN A 3 -2.759 -0.692 -4.934 1.00 0.00 C HETATM 38 C6 1ZN A 3 -2.740 -1.666 -5.930 1.00 0.00 C HETATM 39 C7 1ZN A 3 -3.926 -2.279 -6.325 1.00 0.00 C HETATM 40 C8 1ZN A 3 -5.131 -1.923 -5.725 1.00 0.00 C HETATM 41 C9 1ZN A 3 -5.152 -0.948 -4.732 1.00 0.00 C HETATM 42 C10 1ZN A 3 -3.465 -0.318 -0.873 1.00 0.00 C HETATM 43 C11 1ZN A 3 -2.448 -1.203 -1.631 1.00 0.00 C HETATM 44 C12 1ZN A 3 -2.649 0.710 -0.078 1.00 0.00 C HETATM 45 C13 1ZN A 3 -2.059 0.593 1.136 1.00 0.00 C HETATM 46 C14 1ZN A 3 -2.171 -0.730 1.906 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.381 1.669 1.606 1.00 0.00 C HETATM 48 C16 1ZN A 3 -0.053 1.849 1.739 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.653 3.090 2.310 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.171 4.089 1.333 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.757 2.777 3.391 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.326 1.857 4.560 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.421 4.082 3.923 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.881 5.184 3.778 1.00 0.00 O HETATM 0 H9 1ZN A 3 -3.911 -3.039 -7.106 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -1.798 -1.948 -6.400 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -1.830 -0.212 -4.627 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -4.601 1.585 -3.592 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -2.976 1.139 -3.112 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -5.287 -0.409 -1.966 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -6.038 2.402 -2.792 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.499 2.318 5.100 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.009 0.892 4.165 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.167 1.713 5.239 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.493 2.188 2.844 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.193 3.572 2.800 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.587 1.031 1.408 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -2.000 2.509 1.922 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -7.013 1.448 -1.650 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -3.221 -0.953 2.096 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -1.731 -1.533 1.315 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.641 -0.645 2.855 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.526 1.679 -0.562 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -2.977 -2.000 -2.153 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -1.904 -0.595 -2.354 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -1.745 -1.638 -0.921 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -4.067 -0.929 -0.201 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -6.098 -0.667 -4.268 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -6.057 -2.408 -6.033 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -6.438 3.069 -1.192 1.00 0.00 H new HETATM 82 N FGA A 4 3.590 3.914 4.569 1.00 0.00 N HETATM 83 CA FGA A 4 4.337 5.019 5.234 1.00 0.00 C HETATM 84 C FGA A 4 4.912 4.494 6.566 1.00 0.00 C HETATM 85 O FGA A 4 4.265 4.645 7.629 1.00 0.00 O HETATM 86 CB FGA A 4 5.440 5.547 4.270 1.00 0.00 C HETATM 87 CG FGA A 4 5.052 5.548 2.768 1.00 0.00 C HETATM 88 CD FGA A 4 5.660 4.415 1.888 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.172 3.283 1.989 1.00 0.00 O HETATM 0 HG3 FGA A 4 3.966 5.488 2.697 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.347 6.506 2.341 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.701 6.564 4.563 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.335 4.938 4.398 1.00 0.00 H new HETATM 0 HA FGA A 4 3.681 5.859 5.462 1.00 0.00 H new HETATM 0 H FGA A 4 3.532 2.998 5.013 1.00 0.00 H new HETATM 96 N MDH A 5 6.701 4.650 1.019 1.00 0.00 N HETATM 97 CM MDH A 5 7.304 6.007 0.905 1.00 0.00 C HETATM 98 CA MDH A 5 7.224 3.627 0.105 1.00 0.00 C HETATM 99 C MDH A 5 6.434 3.291 -1.175 1.00 0.00 C HETATM 100 O MDH A 5 7.024 2.763 -2.127 1.00 0.00 O HETATM 101 CB MDH A 5 8.360 2.942 0.351 1.00 0.00 C HETATM 102 CG MDH A 5 9.276 3.058 1.552 1.00 0.00 C HETATM 0 HM3 MDH A 5 8.374 5.947 1.103 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.142 6.394 -0.101 1.00 0.00 H new HETATM 0 HM1 MDH A 5 6.837 6.674 1.629 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.660 4.076 1.620 1.00 0.00 H new HETATM 0 HG2 MDH A 5 8.720 2.818 2.458 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.109 2.363 1.443 1.00 0.00 H new HETATM 0 HB MDH A 5 8.655 2.216 -0.407 1.00 0.00 H new TER 110 MDH A 5