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 140:sc= 0.0025 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.608 2.367 -2.395 1.00 0.00 C HETATM 2 O ACB A 1 4.090 1.294 -2.830 1.00 0.00 O HETATM 3 OXT ACB A 1 2.500 2.400 -1.812 1.00 0.00 O HETATM 4 CA ACB A 1 4.389 3.692 -2.575 1.00 0.00 C HETATM 5 N ACB A 1 5.179 3.835 -1.319 1.00 0.00 N HETATM 6 CB ACB A 1 3.491 4.942 -2.900 1.00 0.00 C HETATM 7 CG ACB A 1 3.028 5.745 -1.647 1.00 0.00 C HETATM 8 C4 ACB A 1 4.188 5.947 -3.855 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.744 6.620 -1.147 1.00 0.00 O HETATM 0 HXT ACB A 1 2.548 3.018 -1.053 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.618 4.497 -3.377 1.00 0.00 H new HETATM 0 HA ACB A 1 5.028 3.651 -3.457 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.108 6.307 -3.395 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.423 5.451 -4.797 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.523 6.790 -4.045 1.00 0.00 H new ATOM 16 N VAL A 2 1.818 5.430 -1.139 1.00 0.00 N ATOM 17 CA VAL A 2 1.216 6.078 0.060 1.00 0.00 C ATOM 18 C VAL A 2 0.606 5.005 0.992 1.00 0.00 C ATOM 19 O VAL A 2 -0.570 5.116 1.355 1.00 0.00 O ATOM 20 CB VAL A 2 0.317 7.327 -0.273 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.956 8.222 -1.358 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.156 7.044 -0.658 1.00 0.00 C ATOM 0 HA VAL A 2 2.007 6.551 0.643 1.00 0.00 H new ATOM 0 HB VAL A 2 0.274 7.842 0.687 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.304 9.072 -1.559 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.924 8.581 -1.009 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.091 7.645 -2.273 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.666 7.985 -0.863 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.185 6.415 -1.547 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.655 6.533 0.165 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -4.919 -0.943 1.112 1.00 0.00 C HETATM 33 O1 1ZN A 3 -4.452 -1.755 0.013 1.00 0.00 O HETATM 34 C2 1ZN A 3 -4.010 -1.047 -1.179 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.685 0.358 -1.122 1.00 0.00 C HETATM 36 C4 1ZN A 3 -4.682 1.205 -2.407 1.00 0.00 C HETATM 37 C5 1ZN A 3 -3.943 2.393 -2.473 1.00 0.00 C HETATM 38 C6 1ZN A 3 -3.942 3.157 -3.638 1.00 0.00 C HETATM 39 C7 1ZN A 3 -4.678 2.740 -4.744 1.00 0.00 C HETATM 40 C8 1ZN A 3 -5.416 1.562 -4.689 1.00 0.00 C HETATM 41 C9 1ZN A 3 -5.420 0.796 -3.525 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.444 -1.042 -1.202 1.00 0.00 C HETATM 43 C11 1ZN A 3 -1.861 -0.837 -2.620 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.846 0.056 -0.314 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.209 -0.046 0.878 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.005 -1.429 1.509 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.764 1.103 1.446 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.496 1.566 1.562 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.935 2.869 2.250 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.395 3.983 1.372 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.950 2.672 3.440 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.431 1.861 4.652 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.563 4.029 3.899 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.939 5.088 3.775 1.00 0.00 O HETATM 0 H9 1ZN A 3 -4.676 3.338 -5.655 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -3.365 4.081 -3.684 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -3.366 2.721 -1.609 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -5.721 0.220 -0.814 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -4.193 0.935 -0.339 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -4.304 -1.514 -2.119 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -4.118 -0.280 1.441 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.561 2.360 5.078 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.151 0.859 4.326 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.215 1.792 5.406 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.730 2.044 3.010 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.024 3.193 2.655 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.284 0.954 1.123 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.537 1.744 1.870 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -5.772 -0.348 0.788 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.974 -1.897 1.682 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.416 -2.053 0.836 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.479 -1.322 2.458 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.949 1.071 -0.699 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -2.199 -1.642 -3.272 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -2.201 0.119 -3.018 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -0.772 -0.843 -2.570 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.172 -2.028 -0.825 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -6.000 -0.126 -3.484 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -5.991 1.238 -5.556 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -5.219 -1.587 1.938 1.00 0.00 H new HETATM 82 N FGA A 4 3.734 3.939 4.559 1.00 0.00 N HETATM 83 CA FGA A 4 4.436 5.105 5.167 1.00 0.00 C HETATM 84 C FGA A 4 5.201 4.622 6.417 1.00 0.00 C HETATM 85 O FGA A 4 4.734 3.691 7.115 1.00 0.00 O HETATM 86 CB FGA A 4 5.372 5.754 4.105 1.00 0.00 C HETATM 87 CG FGA A 4 4.827 5.733 2.653 1.00 0.00 C HETATM 88 CD FGA A 4 5.768 5.144 1.560 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.262 5.930 0.741 1.00 0.00 O HETATM 0 HG3 FGA A 4 3.899 5.162 2.646 1.00 0.00 H new HETATM 0 HG2 FGA A 4 4.574 6.755 2.370 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.560 6.789 4.392 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.332 5.238 4.125 1.00 0.00 H new HETATM 0 HA FGA A 4 3.729 5.872 5.483 1.00 0.00 H new HETATM 0 H FGA A 4 3.816 3.016 4.985 1.00 0.00 H new HETATM 96 N MDH A 5 6.048 3.799 1.490 1.00 0.00 N HETATM 97 CM MDH A 5 5.516 2.858 2.514 1.00 0.00 C HETATM 98 CA MDH A 5 6.841 3.204 0.408 1.00 0.00 C HETATM 99 C MDH A 5 6.179 3.001 -0.969 1.00 0.00 C HETATM 100 O MDH A 5 6.578 2.091 -1.705 1.00 0.00 O HETATM 101 CB MDH A 5 8.170 2.992 0.511 1.00 0.00 C HETATM 102 CG MDH A 5 9.071 3.281 1.693 1.00 0.00 C HETATM 0 HM3 MDH A 5 4.865 2.127 2.034 1.00 0.00 H new HETATM 0 HM2 MDH A 5 6.344 2.342 3.000 1.00 0.00 H new HETATM 0 HM1 MDH A 5 4.948 3.415 3.260 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.039 4.346 1.923 1.00 0.00 H new HETATM 0 HG2 MDH A 5 8.730 2.713 2.558 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.094 2.992 1.450 1.00 0.00 H new HETATM 0 HB MDH A 5 8.654 2.559 -0.365 1.00 0.00 H new TER 110 MDH A 5