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 3.534 2.287 -2.668 1.00 0.00 C HETATM 2 O ACB A 1 3.333 1.782 -3.798 1.00 0.00 O HETATM 3 OXT ACB A 1 3.064 1.774 -1.627 1.00 0.00 O HETATM 4 CA ACB A 1 4.378 3.578 -2.540 1.00 0.00 C HETATM 5 N ACB A 1 5.065 3.449 -1.222 1.00 0.00 N HETATM 6 CB ACB A 1 3.559 4.914 -2.688 1.00 0.00 C HETATM 7 CG ACB A 1 3.025 5.488 -1.342 1.00 0.00 C HETATM 8 C4 ACB A 1 4.373 6.042 -3.375 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.809 5.867 -0.460 1.00 0.00 O HETATM 0 HXT ACB A 1 2.986 0.804 -1.746 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.714 4.617 -3.308 1.00 0.00 H new HETATM 0 HA ACB A 1 5.085 3.662 -3.365 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.263 6.260 -2.785 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.670 5.720 -4.373 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.759 6.939 -3.451 1.00 0.00 H new ATOM 16 N VAL A 2 1.690 5.629 -1.216 1.00 0.00 N ATOM 17 CA VAL A 2 0.998 6.151 -0.004 1.00 0.00 C ATOM 18 C VAL A 2 0.444 4.981 0.838 1.00 0.00 C ATOM 19 O VAL A 2 -0.781 4.852 0.953 1.00 0.00 O ATOM 20 CB VAL A 2 0.013 7.343 -0.304 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.293 6.855 -0.971 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.347 8.268 0.885 1.00 0.00 C ATOM 0 HA VAL A 2 1.727 6.644 0.639 1.00 0.00 H new ATOM 0 HB VAL A 2 0.599 7.959 -0.986 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.945 7.708 -1.161 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.058 6.361 -1.914 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.799 6.152 -0.309 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.031 9.046 0.546 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.825 7.682 1.670 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.561 8.728 1.276 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -4.687 0.572 -3.054 1.00 0.00 C HETATM 33 O1 1ZN A 3 -4.235 0.312 -1.708 1.00 0.00 O HETATM 34 C2 1ZN A 3 -3.960 -1.077 -1.371 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.543 -1.928 -2.541 1.00 0.00 C HETATM 36 C4 1ZN A 3 -6.063 -2.173 -2.563 1.00 0.00 C HETATM 37 C5 1ZN A 3 -6.752 -2.472 -1.381 1.00 0.00 C HETATM 38 C6 1ZN A 3 -8.125 -2.705 -1.407 1.00 0.00 C HETATM 39 C7 1ZN A 3 -8.818 -2.648 -2.613 1.00 0.00 C HETATM 40 C8 1ZN A 3 -8.142 -2.354 -3.794 1.00 0.00 C HETATM 41 C9 1ZN A 3 -6.769 -2.123 -3.771 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.420 -1.233 -1.126 1.00 0.00 C HETATM 43 C11 1ZN A 3 -1.597 -1.218 -2.435 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.849 -0.125 -0.232 1.00 0.00 C HETATM 45 C13 1ZN A 3 -0.834 -0.174 0.664 1.00 0.00 C HETATM 46 C14 1ZN A 3 -0.101 -1.502 0.902 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.532 0.967 1.332 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.628 1.652 1.370 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.916 2.927 2.181 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.323 4.141 1.419 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.877 2.710 3.413 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.283 1.921 4.606 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.519 4.046 3.897 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.896 5.111 3.858 1.00 0.00 O HETATM 0 H9 1ZN A 3 -9.892 -2.834 -2.633 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -8.657 -2.932 -0.483 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -6.211 -2.523 -0.436 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -4.269 -1.442 -3.477 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -4.047 -2.899 -2.528 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -4.429 -1.422 -0.450 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -3.929 0.239 -3.763 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.410 2.448 4.992 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.988 0.926 4.273 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.032 1.833 5.393 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.655 2.061 3.012 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.085 3.145 2.552 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.446 1.263 0.764 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.344 1.391 1.923 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -5.616 0.033 -3.236 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.810 -2.250 1.258 1.00 0.00 H new HETATM 0 H18 1ZN A 3 0.348 -1.842 -0.031 1.00 0.00 H new HETATM 0 H17 1ZN A 3 0.680 -1.358 1.649 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.332 0.847 -0.333 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -1.916 -2.041 -3.075 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -1.756 -0.273 -2.954 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -0.538 -1.330 -2.201 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.329 -2.203 -0.636 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -6.241 -1.902 -4.699 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -8.687 -2.305 -4.736 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -4.857 1.641 -3.181 1.00 0.00 H new HETATM 82 N FGA A 4 3.713 3.919 4.509 1.00 0.00 N HETATM 83 CA FGA A 4 4.449 5.048 5.145 1.00 0.00 C HETATM 84 C FGA A 4 5.142 4.525 6.421 1.00 0.00 C HETATM 85 O FGA A 4 4.637 4.754 7.545 1.00 0.00 O HETATM 86 CB FGA A 4 5.454 5.651 4.120 1.00 0.00 C HETATM 87 CG FGA A 4 4.934 5.725 2.660 1.00 0.00 C HETATM 88 CD FGA A 4 5.882 5.181 1.551 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.376 5.998 0.764 1.00 0.00 O HETATM 0 HG3 FGA A 4 3.995 5.174 2.605 1.00 0.00 H new HETATM 0 HG2 FGA A 4 4.707 6.766 2.432 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.723 6.656 4.446 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.367 5.056 4.135 1.00 0.00 H new HETATM 0 HA FGA A 4 3.770 5.849 5.437 1.00 0.00 H new HETATM 0 H FGA A 4 3.733 2.993 4.935 1.00 0.00 H new HETATM 96 N MDH A 5 6.168 3.840 1.432 1.00 0.00 N HETATM 97 CM MDH A 5 5.578 2.852 2.376 1.00 0.00 C HETATM 98 CA MDH A 5 6.981 3.293 0.340 1.00 0.00 C HETATM 99 C MDH A 5 6.396 3.289 -1.086 1.00 0.00 C HETATM 100 O MDH A 5 7.155 3.142 -2.051 1.00 0.00 O HETATM 101 CB MDH A 5 8.153 2.657 0.551 1.00 0.00 C HETATM 102 CG MDH A 5 8.843 2.391 1.873 1.00 0.00 C HETATM 0 HM3 MDH A 5 4.925 2.172 1.829 1.00 0.00 H new HETATM 0 HM2 MDH A 5 6.376 2.284 2.854 1.00 0.00 H new HETATM 0 HM1 MDH A 5 5.000 3.376 3.137 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.058 3.338 2.368 1.00 0.00 H new HETATM 0 HG2 MDH A 5 8.193 1.789 2.508 1.00 0.00 H new HETATM 0 HG1 MDH A 5 9.775 1.854 1.696 1.00 0.00 H new HETATM 0 HB MDH A 5 8.665 2.290 -0.338 1.00 0.00 H new TER 110 MDH A 5