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 3.189 2.422 -1.218 1.00 0.00 C HETATM 2 O ACB A 1 3.100 2.278 0.024 1.00 0.00 O HETATM 3 OXT ACB A 1 2.512 1.727 -2.009 1.00 0.00 O HETATM 4 CA ACB A 1 4.159 3.476 -1.806 1.00 0.00 C HETATM 5 N ACB A 1 5.293 3.523 -0.840 1.00 0.00 N HETATM 6 CB ACB A 1 3.508 4.883 -2.080 1.00 0.00 C HETATM 7 CG ACB A 1 2.771 5.500 -0.853 1.00 0.00 C HETATM 8 C4 ACB A 1 4.540 5.933 -2.566 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.403 5.879 0.141 1.00 0.00 O HETATM 0 HXT ACB A 1 2.718 1.986 -2.931 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.778 4.667 -2.860 1.00 0.00 H new HETATM 0 HA ACB A 1 4.486 3.190 -2.806 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.311 6.064 -1.807 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.998 5.590 -3.494 1.00 0.00 H new HETATM 0 H41 ACB A 1 4.037 6.884 -2.740 1.00 0.00 H new ATOM 16 N VAL A 2 1.435 5.654 -0.954 1.00 0.00 N ATOM 17 CA VAL A 2 0.570 6.218 0.120 1.00 0.00 C ATOM 18 C VAL A 2 0.061 5.092 1.045 1.00 0.00 C ATOM 19 O VAL A 2 -1.021 5.239 1.628 1.00 0.00 O ATOM 20 CB VAL A 2 -0.502 7.247 -0.404 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.772 6.537 -0.925 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.921 8.375 0.570 1.00 0.00 C ATOM 0 HA VAL A 2 1.176 6.859 0.760 1.00 0.00 H new ATOM 0 HB VAL A 2 0.032 7.745 -1.214 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.486 7.281 -1.277 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.506 5.872 -1.747 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.221 5.956 -0.119 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.662 9.014 0.090 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.349 7.937 1.472 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.047 8.970 0.836 1.00 0.00 H new HETATM 32 C1 1ZN A 3 0.066 -4.092 3.973 1.00 0.00 C HETATM 33 O1 1ZN A 3 -1.034 -3.542 3.215 1.00 0.00 O HETATM 34 C2 1ZN A 3 -1.039 -3.813 1.785 1.00 0.00 C HETATM 35 C3 1ZN A 3 -1.513 -5.291 1.628 1.00 0.00 C HETATM 36 C4 1ZN A 3 -1.351 -5.950 0.245 1.00 0.00 C HETATM 37 C5 1ZN A 3 -2.473 -6.214 -0.551 1.00 0.00 C HETATM 38 C6 1ZN A 3 -2.324 -6.815 -1.798 1.00 0.00 C HETATM 39 C7 1ZN A 3 -1.056 -7.155 -2.259 1.00 0.00 C HETATM 40 C8 1ZN A 3 0.066 -6.898 -1.476 1.00 0.00 C HETATM 41 C9 1ZN A 3 -0.080 -6.300 -0.227 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.936 -2.740 1.080 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.438 -2.895 1.413 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.544 -1.306 1.459 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.527 -0.185 0.699 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.963 -0.260 -0.770 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.141 0.968 1.300 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.087 1.516 1.385 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.453 2.845 2.066 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.818 3.987 1.181 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.505 2.716 3.233 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.069 1.869 4.454 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.033 4.111 3.680 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.265 5.063 3.849 1.00 0.00 O HETATM 0 H9 1ZN A 3 -0.941 -7.624 -3.236 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -3.200 -7.019 -2.413 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -3.467 -5.948 -0.192 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -0.970 -5.896 2.354 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -2.568 -5.336 1.900 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -0.065 -3.728 1.303 1.00 0.00 H new HETATM 0 H3 1ZN A 3 0.067 -5.178 3.877 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.176 2.307 4.901 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.851 0.851 4.131 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.872 1.852 5.191 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.317 2.142 2.787 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.516 3.104 2.492 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.904 0.961 0.924 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.939 1.532 1.784 1.00 0.00 H new HETATM 0 H2 1ZN A 3 1.006 -3.693 3.592 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.318 -0.956 -1.306 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.995 -0.605 -0.826 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.886 0.728 -1.223 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.233 -1.169 2.495 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.783 -3.878 1.091 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -3.585 -2.794 2.488 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -4.007 -2.123 0.895 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.769 -2.914 0.017 1.00 0.00 H new HETATM 0 H11 1ZN A 3 0.799 -6.103 0.386 1.00 0.00 H new HETATM 0 H10 1ZN A 3 1.058 -7.165 -1.840 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -0.044 -3.821 5.023 1.00 0.00 H new HETATM 82 N FGA A 4 3.351 4.172 3.949 1.00 0.00 N HETATM 83 CA FGA A 4 4.053 5.415 4.374 1.00 0.00 C HETATM 84 C FGA A 4 4.762 5.148 5.718 1.00 0.00 C HETATM 85 O FGA A 4 4.787 6.038 6.600 1.00 0.00 O HETATM 86 CB FGA A 4 5.041 5.855 3.255 1.00 0.00 C HETATM 87 CG FGA A 4 6.403 5.110 3.256 1.00 0.00 C HETATM 88 CD FGA A 4 6.648 4.107 2.089 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.118 2.992 2.168 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.199 5.854 3.239 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.494 4.567 4.197 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.562 5.705 2.288 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.228 6.924 3.355 1.00 0.00 H new HETATM 0 HA FGA A 4 3.349 6.234 4.524 1.00 0.00 H new HETATM 96 N MDH A 5 7.427 4.433 1.003 1.00 0.00 N HETATM 97 CM MDH A 5 8.120 5.749 0.933 1.00 0.00 C HETATM 98 CA MDH A 5 7.665 3.511 -0.114 1.00 0.00 C HETATM 99 C MDH A 5 6.580 3.350 -1.198 1.00 0.00 C HETATM 100 O MDH A 5 6.921 3.067 -2.353 1.00 0.00 O HETATM 101 CB MDH A 5 8.740 2.696 -0.168 1.00 0.00 C HETATM 102 CG MDH A 5 9.857 2.559 0.847 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.198 5.591 0.900 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.804 6.280 0.035 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.866 6.341 1.812 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.362 3.518 0.964 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.441 2.248 1.806 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.572 1.812 0.502 1.00 0.00 H new HETATM 0 HB MDH A 5 8.813 2.059 -1.049 1.00 0.00 H new TER 110 MDH A 5