USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, 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 4 FGA H : 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.490 2.154 -1.428 1.00 0.00 C HETATM 2 O ACB A 1 3.411 1.949 -0.194 1.00 0.00 O HETATM 3 OXT ACB A 1 2.948 1.390 -2.258 1.00 0.00 O HETATM 4 CA ACB A 1 4.274 3.381 -1.957 1.00 0.00 C HETATM 5 N ACB A 1 5.382 3.569 -0.978 1.00 0.00 N HETATM 6 CB ACB A 1 3.401 4.672 -2.173 1.00 0.00 C HETATM 7 CG ACB A 1 2.832 5.290 -0.860 1.00 0.00 C HETATM 8 C4 ACB A 1 4.172 5.797 -2.912 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.531 5.383 0.156 1.00 0.00 O HETATM 0 HXT ACB A 1 3.121 1.717 -3.165 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.572 4.309 -2.780 1.00 0.00 H new HETATM 0 HA ACB A 1 4.646 3.200 -2.965 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.049 6.080 -2.330 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.487 5.439 -3.892 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.522 6.664 -3.034 1.00 0.00 H new ATOM 16 N VAL A 2 1.549 5.704 -0.892 1.00 0.00 N ATOM 17 CA VAL A 2 0.828 6.283 0.276 1.00 0.00 C ATOM 18 C VAL A 2 0.170 5.161 1.109 1.00 0.00 C ATOM 19 O VAL A 2 -0.947 5.355 1.604 1.00 0.00 O ATOM 20 CB VAL A 2 -0.074 7.522 -0.088 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.084 7.188 -1.210 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.829 8.204 1.080 1.00 0.00 C ATOM 0 HA VAL A 2 1.553 6.746 0.946 1.00 0.00 H new ATOM 0 HB VAL A 2 0.663 8.251 -0.425 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.687 8.069 -1.431 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.544 6.883 -2.107 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.734 6.376 -0.884 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.412 9.041 0.697 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.496 7.483 1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.110 8.569 1.814 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -4.883 -4.961 2.059 1.00 0.00 C HETATM 33 O1 1ZN A 3 -3.830 -4.361 1.274 1.00 0.00 O HETATM 34 C2 1ZN A 3 -3.253 -3.129 1.790 1.00 0.00 C HETATM 35 C3 1ZN A 3 -2.067 -3.559 2.708 1.00 0.00 C HETATM 36 C4 1ZN A 3 -2.400 -4.001 4.144 1.00 0.00 C HETATM 37 C5 1ZN A 3 -2.838 -3.066 5.091 1.00 0.00 C HETATM 38 C6 1ZN A 3 -3.128 -3.468 6.393 1.00 0.00 C HETATM 39 C7 1ZN A 3 -2.986 -4.804 6.758 1.00 0.00 C HETATM 40 C8 1ZN A 3 -2.551 -5.740 5.824 1.00 0.00 C HETATM 41 C9 1ZN A 3 -2.258 -5.342 4.522 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.870 -2.215 0.577 1.00 0.00 C HETATM 43 C11 1ZN A 3 -4.062 -1.932 -0.367 1.00 0.00 C HETATM 44 C12 1ZN A 3 -2.321 -0.852 1.018 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.531 0.020 0.347 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.050 -0.329 -1.068 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.179 1.163 0.988 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.032 1.557 1.428 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.366 2.886 2.125 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.845 4.005 1.265 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.296 2.747 3.390 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.686 2.012 4.608 1.00 0.00 C HETATM 53 C20 1ZN A 3 1.896 4.122 3.809 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.175 5.106 3.996 1.00 0.00 O HETATM 0 H9 1ZN A 3 -3.216 -5.117 7.776 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -3.466 -2.736 7.126 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -2.952 -2.020 4.808 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -1.543 -4.379 2.217 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -1.368 -2.724 2.767 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -3.932 -2.527 2.394 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -4.503 -5.205 3.051 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.204 2.544 4.946 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.414 0.996 4.321 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.417 1.978 5.416 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.094 2.086 3.052 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.632 3.176 2.453 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.859 0.863 1.274 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.993 1.863 1.174 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -5.713 -4.261 2.150 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.467 -1.249 -1.037 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -1.911 -0.467 -1.721 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.430 0.481 -1.452 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.610 -0.538 2.021 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -4.440 -2.873 -0.768 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.854 -1.430 0.188 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.733 -1.294 -1.187 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.104 -2.784 0.051 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -1.917 -6.078 3.794 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -2.440 -6.785 6.112 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -5.228 -5.871 1.569 1.00 0.00 H new HETATM 82 N FGA A 4 3.227 4.133 4.016 1.00 0.00 N HETATM 83 CA FGA A 4 3.996 5.354 4.389 1.00 0.00 C HETATM 84 C FGA A 4 4.784 5.066 5.683 1.00 0.00 C HETATM 85 O FGA A 4 5.108 3.890 5.971 1.00 0.00 O HETATM 86 CB FGA A 4 4.921 5.759 3.204 1.00 0.00 C HETATM 87 CG FGA A 4 6.319 5.085 3.205 1.00 0.00 C HETATM 88 CD FGA A 4 6.633 4.134 2.012 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.142 2.998 2.038 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.076 5.869 3.224 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.424 4.518 4.130 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.417 5.515 2.269 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.055 6.841 3.221 1.00 0.00 H new HETATM 0 HA FGA A 4 3.331 6.196 4.583 1.00 0.00 H new HETATM 96 N MDH A 5 7.422 4.527 0.956 1.00 0.00 N HETATM 97 CM MDH A 5 7.955 5.916 0.883 1.00 0.00 C HETATM 98 CA MDH A 5 7.728 3.652 -0.182 1.00 0.00 C HETATM 99 C MDH A 5 6.687 3.495 -1.307 1.00 0.00 C HETATM 100 O MDH A 5 7.074 3.309 -2.467 1.00 0.00 O HETATM 101 CB MDH A 5 8.901 2.994 -0.301 1.00 0.00 C HETATM 102 CG MDH A 5 10.088 3.030 0.641 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.042 5.885 0.813 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.549 6.416 0.004 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.664 6.465 1.779 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.459 4.052 0.719 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.781 2.679 1.626 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.878 2.385 0.256 1.00 0.00 H new HETATM 0 HB MDH A 5 9.007 2.360 -1.181 1.00 0.00 H new TER 110 MDH A 5