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 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 130:sc= 0.0481 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.414 2.200 -1.499 1.00 0.00 C HETATM 2 O ACB A 1 2.200 2.131 -1.808 1.00 0.00 O HETATM 3 OXT ACB A 1 3.970 1.310 -0.817 1.00 0.00 O HETATM 4 CA ACB A 1 4.260 3.411 -1.965 1.00 0.00 C HETATM 5 N ACB A 1 5.365 3.501 -0.969 1.00 0.00 N HETATM 6 CB ACB A 1 3.450 4.750 -2.128 1.00 0.00 C HETATM 7 CG ACB A 1 2.880 5.324 -0.796 1.00 0.00 C HETATM 8 C4 ACB A 1 4.287 5.876 -2.789 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.584 5.402 0.218 1.00 0.00 O HETATM 0 HXT ACB A 1 4.798 1.028 -1.260 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.619 4.457 -2.770 1.00 0.00 H new HETATM 0 HA ACB A 1 4.634 3.259 -2.978 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.162 6.087 -2.175 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.608 5.556 -3.780 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.680 6.777 -2.877 1.00 0.00 H new HETATM 0 H ACB A 1 5.415 2.832 -0.200 1.00 0.00 H new ATOM 16 N VAL A 2 1.589 5.713 -0.808 1.00 0.00 N ATOM 17 CA VAL A 2 0.868 6.259 0.377 1.00 0.00 C ATOM 18 C VAL A 2 0.238 5.110 1.194 1.00 0.00 C ATOM 19 O VAL A 2 -0.875 5.277 1.707 1.00 0.00 O ATOM 20 CB VAL A 2 -0.058 7.488 0.042 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.165 7.115 -0.970 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.703 8.223 1.243 1.00 0.00 C ATOM 0 HA VAL A 2 1.589 6.723 1.050 1.00 0.00 H new ATOM 0 HB VAL A 2 0.648 8.197 -0.390 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.781 7.990 -1.174 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.709 6.769 -1.897 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.787 6.323 -0.553 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.315 9.048 0.879 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.328 7.527 1.803 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.080 8.612 1.894 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -0.414 -6.024 0.556 1.00 0.00 C HETATM 33 O1 1ZN A 3 -1.076 -4.837 0.070 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.722 -3.582 0.717 1.00 0.00 C HETATM 35 C3 1ZN A 3 0.600 -3.106 0.040 1.00 0.00 C HETATM 36 C4 1ZN A 3 1.920 -3.370 0.787 1.00 0.00 C HETATM 37 C5 1ZN A 3 2.352 -2.499 1.795 1.00 0.00 C HETATM 38 C6 1ZN A 3 3.551 -2.735 2.463 1.00 0.00 C HETATM 39 C7 1ZN A 3 4.328 -3.840 2.128 1.00 0.00 C HETATM 40 C8 1ZN A 3 3.908 -4.713 1.128 1.00 0.00 C HETATM 41 C9 1ZN A 3 2.711 -4.478 0.457 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.935 -2.599 0.591 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.154 -3.032 1.440 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.581 -1.170 1.021 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.256 -0.094 0.265 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.222 -0.228 -1.263 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.964 1.060 0.915 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.212 1.482 1.420 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.475 2.811 2.146 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.932 3.963 1.318 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.376 2.688 3.435 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.781 1.873 4.608 1.00 0.00 C HETATM 53 C20 1ZN A 3 1.872 4.083 3.916 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.165 4.803 4.628 1.00 0.00 O HETATM 0 H9 1ZN A 3 5.267 -4.022 2.650 1.00 0.00 H new HETATM 0 H8 1ZN A 3 3.881 -2.054 3.248 1.00 0.00 H new HETATM 0 H7 1ZN A 3 1.747 -1.632 2.058 1.00 0.00 H new HETATM 0 H6 1ZN A 3 0.667 -3.582 -0.938 1.00 0.00 H new HETATM 0 H5 1ZN A 3 0.521 -2.033 -0.133 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -0.532 -3.661 1.787 1.00 0.00 H new HETATM 0 H3 1ZN A 3 0.663 -5.918 0.428 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.151 2.334 4.935 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.585 0.852 4.279 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.489 1.858 5.437 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.225 2.092 3.102 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.543 3.055 2.450 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.064 0.812 1.301 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.801 1.745 1.048 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -0.642 -6.161 1.613 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.491 -0.985 -1.546 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.207 -0.522 -1.624 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.944 0.728 -1.706 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.593 -0.994 2.097 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.491 -4.017 1.117 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -2.869 -3.073 2.491 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.962 -2.312 1.311 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.188 -2.627 -0.469 1.00 0.00 H new HETATM 0 H11 1ZN A 3 2.388 -5.160 -0.329 1.00 0.00 H new HETATM 0 H10 1ZN A 3 4.516 -5.580 0.871 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -0.763 -6.891 -0.006 1.00 0.00 H new HETATM 82 N FGA A 4 3.147 4.385 3.601 1.00 0.00 N HETATM 83 CA FGA A 4 3.815 5.660 3.985 1.00 0.00 C HETATM 84 C FGA A 4 4.078 5.643 5.505 1.00 0.00 C HETATM 85 O FGA A 4 4.215 6.722 6.129 1.00 0.00 O HETATM 86 CB FGA A 4 5.122 5.823 3.155 1.00 0.00 C HETATM 87 CG FGA A 4 6.157 4.680 3.335 1.00 0.00 C HETATM 88 CD FGA A 4 6.565 3.903 2.048 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.208 2.722 1.951 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.058 5.103 3.779 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.754 3.965 4.052 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.859 5.892 2.100 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.594 6.767 3.428 1.00 0.00 H new HETATM 0 HA FGA A 4 3.182 6.520 3.766 1.00 0.00 H new HETATM 96 N MDH A 5 7.301 4.493 1.046 1.00 0.00 N HETATM 97 CM MDH A 5 7.815 5.882 1.199 1.00 0.00 C HETATM 98 CA MDH A 5 7.697 3.784 -0.177 1.00 0.00 C HETATM 99 C MDH A 5 6.664 3.618 -1.308 1.00 0.00 C HETATM 100 O MDH A 5 7.053 3.597 -2.483 1.00 0.00 O HETATM 101 CB MDH A 5 8.874 3.131 -0.289 1.00 0.00 C HETATM 102 CG MDH A 5 9.976 3.013 0.742 1.00 0.00 C HETATM 0 HM3 MDH A 5 8.905 5.869 1.200 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.461 6.494 0.370 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.456 6.301 2.139 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.344 4.007 0.997 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.586 2.530 1.638 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.793 2.417 0.335 1.00 0.00 H new HETATM 0 HB MDH A 5 9.052 2.627 -1.239 1.00 0.00 H new TER 110 MDH A 5