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 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.457 2.206 -1.506 1.00 0.00 C HETATM 2 O ACB A 1 2.850 1.489 -2.336 1.00 0.00 O HETATM 3 OXT ACB A 1 3.426 1.960 -0.279 1.00 0.00 O HETATM 4 CA ACB A 1 4.267 3.432 -1.994 1.00 0.00 C HETATM 5 N ACB A 1 5.359 3.584 -0.991 1.00 0.00 N HETATM 6 CB ACB A 1 3.415 4.739 -2.197 1.00 0.00 C HETATM 7 CG ACB A 1 2.816 5.326 -0.883 1.00 0.00 C HETATM 8 C4 ACB A 1 4.218 5.876 -2.881 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.513 5.469 0.128 1.00 0.00 O HETATM 0 HXT ACB A 1 3.324 0.995 -0.141 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.600 4.402 -2.838 1.00 0.00 H new HETATM 0 HA ACB A 1 4.655 3.267 -2.999 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.081 6.132 -2.267 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.557 5.543 -3.862 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.581 6.753 -2.996 1.00 0.00 H new ATOM 16 N VAL A 2 1.521 5.703 -0.924 1.00 0.00 N ATOM 17 CA VAL A 2 0.778 6.269 0.236 1.00 0.00 C ATOM 18 C VAL A 2 0.149 5.135 1.073 1.00 0.00 C ATOM 19 O VAL A 2 -0.977 5.299 1.560 1.00 0.00 O ATOM 20 CB VAL A 2 -0.157 7.479 -0.142 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.647 8.780 -0.365 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.117 7.272 -1.339 1.00 0.00 C ATOM 0 HA VAL A 2 1.485 6.757 0.907 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.797 7.557 0.737 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.035 9.590 -0.624 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.185 9.036 0.548 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.360 8.633 -1.177 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.704 8.177 -1.495 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.538 7.056 -2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.786 6.437 -1.129 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -4.374 -2.088 3.600 1.00 0.00 C HETATM 33 O1 1ZN A 3 -4.365 -2.974 2.460 1.00 0.00 O HETATM 34 C2 1ZN A 3 -3.070 -3.236 1.850 1.00 0.00 C HETATM 35 C3 1ZN A 3 -3.065 -4.751 1.479 1.00 0.00 C HETATM 36 C4 1ZN A 3 -3.856 -5.714 2.385 1.00 0.00 C HETATM 37 C5 1ZN A 3 -5.195 -6.013 2.105 1.00 0.00 C HETATM 38 C6 1ZN A 3 -5.904 -6.893 2.920 1.00 0.00 C HETATM 39 C7 1ZN A 3 -5.280 -7.483 4.015 1.00 0.00 C HETATM 40 C8 1ZN A 3 -3.949 -7.193 4.302 1.00 0.00 C HETATM 41 C9 1ZN A 3 -3.236 -6.317 3.487 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.880 -2.248 0.649 1.00 0.00 C HETATM 43 C11 1ZN A 3 -4.199 -1.950 -0.103 1.00 0.00 C HETATM 44 C12 1ZN A 3 -2.303 -0.896 1.086 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.475 -0.053 0.422 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.007 -0.415 -0.996 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.131 1.101 1.046 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.086 1.539 1.424 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.406 2.876 2.112 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.857 4.001 1.243 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.353 2.759 3.367 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.748 2.072 4.616 1.00 0.00 C HETATM 53 C20 1ZN A 3 1.984 4.134 3.736 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.318 5.174 3.710 1.00 0.00 O HETATM 0 H9 1ZN A 3 -5.835 -8.174 4.650 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -6.947 -7.119 2.700 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -5.685 -5.555 1.246 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -3.454 -4.849 0.465 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -2.028 -5.087 1.457 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -2.216 -3.057 2.503 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -3.752 -2.507 4.391 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.127 2.630 4.950 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.454 1.053 4.364 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.490 2.049 5.414 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.134 2.074 3.037 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.594 3.149 2.449 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.929 0.878 1.221 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.959 1.772 1.275 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -3.981 -1.114 3.307 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.464 -1.360 -0.970 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -1.873 -0.512 -1.651 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.352 0.370 -1.374 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.604 -0.563 2.079 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -4.609 -2.879 -0.500 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.916 -1.501 0.584 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -4.002 -1.260 -0.924 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.183 -2.765 -0.011 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -2.191 -6.100 3.708 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -3.465 -7.651 5.164 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -5.395 -1.973 3.963 1.00 0.00 H new HETATM 82 N FGA A 4 3.269 4.092 4.137 1.00 0.00 N HETATM 83 CA FGA A 4 4.062 5.303 4.492 1.00 0.00 C HETATM 84 C FGA A 4 4.968 4.967 5.694 1.00 0.00 C HETATM 85 O FGA A 4 5.364 3.791 5.870 1.00 0.00 O HETATM 86 CB FGA A 4 4.870 5.771 3.247 1.00 0.00 C HETATM 87 CG FGA A 4 6.319 5.221 3.164 1.00 0.00 C HETATM 88 CD FGA A 4 6.607 4.188 2.034 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.098 3.065 2.137 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.997 6.065 3.036 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.563 4.758 4.120 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.331 5.471 2.348 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.910 6.860 3.246 1.00 0.00 H new HETATM 0 HA FGA A 4 3.412 6.128 4.785 1.00 0.00 H new HETATM 0 H FGA A 4 3.386 3.231 4.671 1.00 0.00 H new HETATM 96 N MDH A 5 7.399 4.498 0.952 1.00 0.00 N HETATM 97 CM MDH A 5 8.092 5.813 0.870 1.00 0.00 C HETATM 98 CA MDH A 5 7.682 3.545 -0.128 1.00 0.00 C HETATM 99 C MDH A 5 6.661 3.384 -1.271 1.00 0.00 C HETATM 100 O MDH A 5 7.063 3.079 -2.401 1.00 0.00 O HETATM 101 CB MDH A 5 8.830 2.838 -0.193 1.00 0.00 C HETATM 102 CG MDH A 5 9.989 2.854 0.780 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.171 5.657 0.883 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.809 6.316 -0.055 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.804 6.430 1.721 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.400 3.862 0.840 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.641 2.545 1.766 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.762 2.167 0.436 1.00 0.00 H new HETATM 0 HB MDH A 5 8.935 2.174 -1.051 1.00 0.00 H new TER 110 MDH A 5