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 3.431 2.289 -1.767 1.00 0.00 C HETATM 2 O ACB A 1 3.050 1.536 -2.694 1.00 0.00 O HETATM 3 OXT ACB A 1 3.149 2.053 -0.571 1.00 0.00 O HETATM 4 CA ACB A 1 4.271 3.548 -2.093 1.00 0.00 C HETATM 5 N ACB A 1 5.298 3.605 -1.015 1.00 0.00 N HETATM 6 CB ACB A 1 3.434 4.873 -2.234 1.00 0.00 C HETATM 7 CG ACB A 1 2.830 5.398 -0.896 1.00 0.00 C HETATM 8 C4 ACB A 1 4.255 6.036 -2.851 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.544 5.574 0.099 1.00 0.00 O HETATM 0 HXT ACB A 1 3.917 1.633 -0.130 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.621 4.578 -2.898 1.00 0.00 H new HETATM 0 HA ACB A 1 4.722 3.469 -3.082 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.115 6.250 -2.217 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.599 5.751 -3.845 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.628 6.925 -2.925 1.00 0.00 H new ATOM 16 N VAL A 2 1.524 5.732 -0.911 1.00 0.00 N ATOM 17 CA VAL A 2 0.783 6.267 0.266 1.00 0.00 C ATOM 18 C VAL A 2 0.199 5.108 1.103 1.00 0.00 C ATOM 19 O VAL A 2 -0.914 5.245 1.626 1.00 0.00 O ATOM 20 CB VAL A 2 -0.193 7.453 -0.086 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.487 6.950 -0.764 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.571 8.412 1.069 1.00 0.00 C ATOM 0 HA VAL A 2 1.487 6.769 0.929 1.00 0.00 H new ATOM 0 HB VAL A 2 0.407 8.048 -0.774 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.133 7.799 -0.990 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.235 6.429 -1.688 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.008 6.267 -0.093 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.246 9.182 0.696 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.064 7.850 1.862 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.331 8.880 1.463 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -3.447 -5.458 0.925 1.00 0.00 C HETATM 33 O1 1ZN A 3 -3.988 -4.247 1.495 1.00 0.00 O HETATM 34 C2 1ZN A 3 -3.029 -3.224 1.884 1.00 0.00 C HETATM 35 C3 1ZN A 3 -1.746 -3.988 2.336 1.00 0.00 C HETATM 36 C4 1ZN A 3 -1.890 -5.012 3.477 1.00 0.00 C HETATM 37 C5 1ZN A 3 -1.255 -6.258 3.398 1.00 0.00 C HETATM 38 C6 1ZN A 3 -1.386 -7.181 4.433 1.00 0.00 C HETATM 39 C7 1ZN A 3 -2.149 -6.866 5.554 1.00 0.00 C HETATM 40 C8 1ZN A 3 -2.784 -5.630 5.643 1.00 0.00 C HETATM 41 C9 1ZN A 3 -2.654 -4.705 4.610 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.841 -2.237 0.682 1.00 0.00 C HETATM 43 C11 1ZN A 3 -4.164 -1.926 -0.056 1.00 0.00 C HETATM 44 C12 1ZN A 3 -2.246 -0.891 1.112 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.516 0.000 0.398 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.202 -0.290 -1.076 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.115 1.130 1.032 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.130 1.529 1.358 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.517 2.830 2.080 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.930 3.984 1.232 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.540 2.641 3.265 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.082 1.722 4.423 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.044 4.012 3.805 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.262 4.940 4.035 1.00 0.00 O HETATM 0 H9 1ZN A 3 -2.250 -7.589 6.364 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -0.891 -8.150 4.365 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -0.655 -6.507 2.522 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -1.341 -4.508 1.468 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -1.005 -3.249 2.640 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -3.346 -2.595 2.716 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -2.888 -5.217 0.021 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.174 2.126 4.871 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.882 0.723 4.037 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.867 1.669 5.178 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.368 2.099 2.807 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.453 3.106 2.493 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.946 0.861 1.082 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.914 1.813 1.319 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -2.782 -5.934 1.646 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.639 -1.220 -1.152 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.133 -0.383 -1.635 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.611 0.527 -1.490 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.439 -0.608 2.147 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -4.587 -2.850 -0.450 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.870 -1.471 0.639 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.969 -1.237 -0.878 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.155 -2.761 0.016 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -3.149 -3.737 4.684 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -3.383 -5.387 6.521 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -4.261 -6.139 0.678 1.00 0.00 H new HETATM 82 N FGA A 4 3.370 4.094 4.028 1.00 0.00 N HETATM 83 CA FGA A 4 4.057 5.337 4.481 1.00 0.00 C HETATM 84 C FGA A 4 4.989 4.988 5.659 1.00 0.00 C HETATM 85 O FGA A 4 5.921 5.766 5.972 1.00 0.00 O HETATM 86 CB FGA A 4 4.822 5.967 3.281 1.00 0.00 C HETATM 87 CG FGA A 4 6.269 5.441 3.080 1.00 0.00 C HETATM 88 CD FGA A 4 6.449 4.275 2.062 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.758 3.262 2.220 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.893 6.274 2.758 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.650 5.112 4.047 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.254 5.782 2.369 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.860 7.047 3.420 1.00 0.00 H new HETATM 0 HA FGA A 4 3.339 6.078 4.833 1.00 0.00 H new HETATM 0 H FGA A 4 3.560 3.207 4.494 1.00 0.00 H new HETATM 96 N MDH A 5 7.340 4.356 1.017 1.00 0.00 N HETATM 97 CM MDH A 5 8.243 5.531 0.877 1.00 0.00 C HETATM 98 CA MDH A 5 7.519 3.279 0.036 1.00 0.00 C HETATM 99 C MDH A 5 6.576 3.211 -1.181 1.00 0.00 C HETATM 100 O MDH A 5 7.015 2.804 -2.264 1.00 0.00 O HETATM 101 CB MDH A 5 8.500 2.358 0.135 1.00 0.00 C HETATM 102 CG MDH A 5 9.552 2.231 1.218 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.279 5.207 0.973 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.095 5.989 -0.101 1.00 0.00 H new HETATM 0 HM1 MDH A 5 8.017 6.259 1.656 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.152 3.140 1.251 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.066 2.083 2.182 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.196 1.379 1.002 1.00 0.00 H new HETATM 0 HB MDH A 5 8.541 1.615 -0.661 1.00 0.00 H new TER 110 MDH A 5