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 3.398 2.391 -1.284 1.00 0.00 C HETATM 2 O ACB A 1 2.799 1.584 -2.034 1.00 0.00 O HETATM 3 OXT ACB A 1 3.353 2.287 -0.038 1.00 0.00 O HETATM 4 CA ACB A 1 4.222 3.548 -1.900 1.00 0.00 C HETATM 5 N ACB A 1 5.357 3.746 -0.955 1.00 0.00 N HETATM 6 CB ACB A 1 3.399 4.861 -2.178 1.00 0.00 C HETATM 7 CG ACB A 1 2.710 5.466 -0.918 1.00 0.00 C HETATM 8 C4 ACB A 1 4.261 5.983 -2.811 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.355 5.685 0.115 1.00 0.00 O HETATM 0 HXT ACB A 1 4.172 1.857 0.284 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.630 4.525 -2.874 1.00 0.00 H new HETATM 0 HA ACB A 1 4.566 3.291 -2.902 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.079 6.238 -2.137 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.668 5.637 -3.761 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.643 6.865 -2.981 1.00 0.00 H new ATOM 16 N VAL A 2 1.387 5.711 -1.006 1.00 0.00 N ATOM 17 CA VAL A 2 0.558 6.245 0.111 1.00 0.00 C ATOM 18 C VAL A 2 0.018 5.086 0.977 1.00 0.00 C ATOM 19 O VAL A 2 -1.128 5.163 1.438 1.00 0.00 O ATOM 20 CB VAL A 2 -0.478 7.342 -0.338 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.588 6.751 -1.237 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.136 8.184 0.783 1.00 0.00 C ATOM 0 HA VAL A 2 1.194 6.826 0.779 1.00 0.00 H new ATOM 0 HB VAL A 2 0.152 8.037 -0.893 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.282 7.541 -1.525 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.140 6.318 -2.131 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.126 5.977 -0.690 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.827 8.901 0.341 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.680 7.526 1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.364 8.718 1.337 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -1.932 -3.737 4.616 1.00 0.00 C HETATM 33 O1 1ZN A 3 -2.546 -3.155 3.446 1.00 0.00 O HETATM 34 C2 1ZN A 3 -2.018 -3.576 2.156 1.00 0.00 C HETATM 35 C3 1ZN A 3 -2.599 -5.000 1.895 1.00 0.00 C HETATM 36 C4 1ZN A 3 -1.609 -6.177 1.833 1.00 0.00 C HETATM 37 C5 1ZN A 3 -1.156 -6.787 3.010 1.00 0.00 C HETATM 38 C6 1ZN A 3 -0.269 -7.859 2.951 1.00 0.00 C HETATM 39 C7 1ZN A 3 0.171 -8.331 1.717 1.00 0.00 C HETATM 40 C8 1ZN A 3 -0.274 -7.733 0.541 1.00 0.00 C HETATM 41 C9 1ZN A 3 -1.163 -6.663 0.598 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.391 -2.490 1.090 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.915 -2.371 0.856 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.891 -1.092 1.474 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.774 0.024 0.714 1.00 0.00 C HETATM 46 C14 1ZN A 3 -2.165 -0.028 -0.769 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.294 1.141 1.316 1.00 0.00 C HETATM 48 C16 1ZN A 3 -0.027 1.593 1.389 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.448 2.883 2.077 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.821 4.027 1.197 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.559 2.669 3.175 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.171 1.765 4.371 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.142 4.027 3.667 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.440 5.040 3.739 1.00 0.00 O HETATM 0 H9 1ZN A 3 0.865 -9.170 1.672 1.00 0.00 H new HETATM 0 H8 1ZN A 3 0.081 -8.328 3.870 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -1.500 -6.421 3.977 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -3.326 -5.214 2.678 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -3.145 -4.972 0.952 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -0.932 -3.653 2.113 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -2.048 -4.820 4.587 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.314 2.195 4.890 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.912 0.771 4.007 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.013 1.692 5.060 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.332 2.105 2.654 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.479 3.181 2.567 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.739 0.982 0.912 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -2.040 1.762 1.812 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -0.871 -3.486 4.633 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.550 -0.767 -1.282 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -3.215 -0.305 -0.859 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -2.008 0.951 -1.221 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.584 -0.979 2.514 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -4.305 -3.326 0.505 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.406 -2.100 1.790 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -4.109 -1.603 0.108 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.899 -2.835 0.180 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -1.514 -6.201 -0.325 1.00 0.00 H new HETATM 0 H10 1ZN A 3 0.073 -8.102 -0.424 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -2.412 -3.344 5.512 1.00 0.00 H new HETATM 82 N FGA A 4 3.440 4.002 4.027 1.00 0.00 N HETATM 83 CA FGA A 4 4.179 5.191 4.538 1.00 0.00 C HETATM 84 C FGA A 4 5.124 4.737 5.669 1.00 0.00 C HETATM 85 O FGA A 4 5.435 5.537 6.583 1.00 0.00 O HETATM 86 CB FGA A 4 4.939 5.866 3.359 1.00 0.00 C HETATM 87 CG FGA A 4 6.405 5.394 3.170 1.00 0.00 C HETATM 88 CD FGA A 4 6.837 5.033 1.717 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.824 5.936 0.872 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.066 6.179 3.538 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.566 4.520 3.801 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.390 5.677 2.437 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.937 6.945 3.515 1.00 0.00 H new HETATM 0 HA FGA A 4 3.497 5.934 4.952 1.00 0.00 H new HETATM 0 H FGA A 4 3.610 3.082 4.434 1.00 0.00 H new HETATM 96 N MDH A 5 7.222 3.759 1.369 1.00 0.00 N HETATM 97 CM MDH A 5 7.274 2.674 2.391 1.00 0.00 C HETATM 98 CA MDH A 5 7.614 3.387 0.005 1.00 0.00 C HETATM 99 C MDH A 5 6.516 3.061 -1.027 1.00 0.00 C HETATM 100 O MDH A 5 6.727 2.192 -1.880 1.00 0.00 O HETATM 101 CB MDH A 5 8.903 3.261 -0.375 1.00 0.00 C HETATM 102 CG MDH A 5 10.145 3.481 0.463 1.00 0.00 C HETATM 0 HM3 MDH A 5 6.605 1.865 2.097 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.293 2.293 2.466 1.00 0.00 H new HETATM 0 HM1 MDH A 5 6.963 3.070 3.358 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.162 4.509 0.826 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.137 2.797 1.311 1.00 0.00 H new HETATM 0 HG1 MDH A 5 11.031 3.296 -0.144 1.00 0.00 H new HETATM 0 HB MDH A 5 9.070 2.965 -1.411 1.00 0.00 H new TER 110 MDH A 5