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 -143:sc= 0.0737 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.549 2.323 -2.461 1.00 0.00 C HETATM 2 O ACB A 1 2.422 2.325 -1.912 1.00 0.00 O HETATM 3 OXT ACB A 1 4.045 1.278 -2.939 1.00 0.00 O HETATM 4 CA ACB A 1 4.362 3.637 -2.557 1.00 0.00 C HETATM 5 N ACB A 1 5.090 3.724 -1.260 1.00 0.00 N HETATM 6 CB ACB A 1 3.503 4.916 -2.881 1.00 0.00 C HETATM 7 CG ACB A 1 3.061 5.727 -1.625 1.00 0.00 C HETATM 8 C4 ACB A 1 4.234 5.902 -3.829 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.775 6.623 -1.159 1.00 0.00 O HETATM 0 HXT ACB A 1 5.012 1.272 -2.780 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.618 4.501 -3.364 1.00 0.00 H new HETATM 0 HA ACB A 1 5.043 3.611 -3.407 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.163 6.232 -3.364 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.458 5.402 -4.772 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.596 6.765 -4.018 1.00 0.00 H new ATOM 16 N VAL A 2 1.857 5.421 -1.098 1.00 0.00 N ATOM 17 CA VAL A 2 1.257 6.108 0.080 1.00 0.00 C ATOM 18 C VAL A 2 0.658 5.066 1.052 1.00 0.00 C ATOM 19 O VAL A 2 -0.471 5.251 1.520 1.00 0.00 O ATOM 20 CB VAL A 2 0.349 7.339 -0.293 1.00 0.00 C ATOM 21 CG1 VAL A 2 -0.610 7.013 -1.461 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.463 7.982 0.858 1.00 0.00 C ATOM 0 HA VAL A 2 2.048 6.606 0.642 1.00 0.00 H new ATOM 0 HB VAL A 2 1.086 8.088 -0.584 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.219 7.888 -1.687 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.030 6.737 -2.342 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.258 6.183 -1.179 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.045 8.818 0.470 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.135 7.240 1.288 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.220 8.342 1.628 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -0.514 -4.873 3.407 1.00 0.00 C HETATM 33 O1 1ZN A 3 -0.737 -3.722 2.564 1.00 0.00 O HETATM 34 C2 1ZN A 3 -2.123 -3.345 2.329 1.00 0.00 C HETATM 35 C3 1ZN A 3 -2.656 -2.792 3.687 1.00 0.00 C HETATM 36 C4 1ZN A 3 -3.945 -1.950 3.658 1.00 0.00 C HETATM 37 C5 1ZN A 3 -5.171 -2.539 3.326 1.00 0.00 C HETATM 38 C6 1ZN A 3 -6.336 -1.777 3.310 1.00 0.00 C HETATM 39 C7 1ZN A 3 -6.285 -0.421 3.623 1.00 0.00 C HETATM 40 C8 1ZN A 3 -5.071 0.174 3.955 1.00 0.00 C HETATM 41 C9 1ZN A 3 -3.906 -0.587 3.978 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.167 -2.341 1.128 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.596 -2.119 0.578 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.616 -0.958 1.496 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.240 0.066 0.692 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.367 -0.083 -0.830 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.785 1.195 1.291 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.483 1.578 1.540 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.931 2.876 2.229 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.405 3.985 1.353 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.939 2.669 3.424 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.409 1.854 4.628 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.556 4.021 3.893 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.945 5.085 3.757 1.00 0.00 O HETATM 0 H9 1ZN A 3 -7.197 0.176 3.608 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -7.288 -2.242 3.053 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -5.214 -3.600 3.079 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -2.823 -3.639 4.352 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -1.869 -2.186 4.135 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -2.774 -4.168 2.033 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -0.943 -4.691 4.392 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.538 2.355 5.051 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.127 0.855 4.295 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.188 1.777 5.387 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.719 2.040 2.996 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.026 3.210 2.629 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.271 0.897 1.220 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.556 1.893 1.618 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -0.988 -5.748 2.961 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.760 -0.924 -1.165 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.410 -0.261 -1.092 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.022 0.830 -1.315 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.511 -0.771 2.565 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -4.004 -3.068 0.231 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.232 -1.718 1.368 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.561 -1.414 -0.252 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.542 -2.812 0.369 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -2.958 -0.120 4.246 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -5.033 1.236 4.197 1.00 0.00 H new HETATM 0 H1 1ZN A 3 0.557 -5.051 3.505 1.00 0.00 H new HETATM 82 N FGA A 4 3.724 3.923 4.556 1.00 0.00 N HETATM 83 CA FGA A 4 4.436 5.086 5.157 1.00 0.00 C HETATM 84 C FGA A 4 5.255 4.592 6.368 1.00 0.00 C HETATM 85 O FGA A 4 6.330 5.161 6.670 1.00 0.00 O HETATM 86 CB FGA A 4 5.323 5.763 4.072 1.00 0.00 C HETATM 87 CG FGA A 4 4.754 5.700 2.630 1.00 0.00 C HETATM 88 CD FGA A 4 5.708 5.159 1.524 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.123 5.961 0.678 1.00 0.00 O HETATM 0 HG3 FGA A 4 3.861 5.076 2.644 1.00 0.00 H new HETATM 0 HG2 FGA A 4 4.437 6.703 2.345 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.469 6.808 4.344 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.305 5.291 4.080 1.00 0.00 H new HETATM 0 HA FGA A 4 3.732 5.838 5.514 1.00 0.00 H new HETATM 0 H FGA A 4 3.833 2.993 4.962 1.00 0.00 H new HETATM 96 N MDH A 5 6.084 3.837 1.472 1.00 0.00 N HETATM 97 CM MDH A 5 5.665 2.886 2.539 1.00 0.00 C HETATM 98 CA MDH A 5 6.891 3.278 0.381 1.00 0.00 C HETATM 99 C MDH A 5 6.233 3.062 -0.996 1.00 0.00 C HETATM 100 O MDH A 5 6.767 2.296 -1.807 1.00 0.00 O HETATM 101 CB MDH A 5 8.165 2.867 0.551 1.00 0.00 C HETATM 102 CG MDH A 5 8.996 2.909 1.816 1.00 0.00 C HETATM 0 HM3 MDH A 5 5.064 2.089 2.101 1.00 0.00 H new HETATM 0 HM2 MDH A 5 6.549 2.456 3.011 1.00 0.00 H new HETATM 0 HM1 MDH A 5 5.075 3.416 3.287 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.092 3.941 2.154 1.00 0.00 H new HETATM 0 HG2 MDH A 5 8.509 2.317 2.591 1.00 0.00 H new HETATM 0 HG1 MDH A 5 9.986 2.500 1.615 1.00 0.00 H new HETATM 0 HB MDH A 5 8.656 2.454 -0.330 1.00 0.00 H new TER 110 MDH A 5