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 130:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.331 2.094 -2.096 1.00 0.00 C HETATM 2 O ACB A 1 2.153 2.077 -2.525 1.00 0.00 O HETATM 3 OXT ACB A 1 3.829 1.111 -1.503 1.00 0.00 O HETATM 4 CA ACB A 1 4.206 3.356 -2.295 1.00 0.00 C HETATM 5 N ACB A 1 5.104 3.382 -1.106 1.00 0.00 N HETATM 6 CB ACB A 1 3.395 4.690 -2.499 1.00 0.00 C HETATM 7 CG ACB A 1 2.861 5.325 -1.180 1.00 0.00 C HETATM 8 C4 ACB A 1 4.217 5.782 -3.233 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.626 5.565 -0.237 1.00 0.00 O HETATM 0 HXT ACB A 1 4.697 0.894 -1.902 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.548 4.371 -3.106 1.00 0.00 H new HETATM 0 HA ACB A 1 4.766 3.298 -3.229 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.108 6.018 -2.652 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.511 5.416 -4.217 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.609 6.680 -3.347 1.00 0.00 H new ATOM 16 N VAL A 2 1.560 5.677 -1.158 1.00 0.00 N ATOM 17 CA VAL A 2 0.880 6.284 0.021 1.00 0.00 C ATOM 18 C VAL A 2 0.360 5.178 0.964 1.00 0.00 C ATOM 19 O VAL A 2 -0.770 5.286 1.458 1.00 0.00 O ATOM 20 CB VAL A 2 -0.126 7.437 -0.353 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.079 7.020 -1.496 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.964 8.034 0.805 1.00 0.00 C ATOM 0 HA VAL A 2 1.612 6.836 0.610 1.00 0.00 H new ATOM 0 HB VAL A 2 0.546 8.235 -0.671 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.756 7.843 -1.723 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.497 6.774 -2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.657 6.149 -1.188 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.615 8.817 0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.570 7.249 1.258 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.297 8.457 1.556 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -3.226 -3.643 3.893 1.00 0.00 C HETATM 33 O1 1ZN A 3 -2.296 -2.872 3.103 1.00 0.00 O HETATM 34 C2 1ZN A 3 -1.990 -3.382 1.774 1.00 0.00 C HETATM 35 C3 1ZN A 3 -2.821 -4.692 1.613 1.00 0.00 C HETATM 36 C4 1ZN A 3 -2.915 -5.311 0.206 1.00 0.00 C HETATM 37 C5 1ZN A 3 -1.760 -5.514 -0.559 1.00 0.00 C HETATM 38 C6 1ZN A 3 -1.848 -6.071 -1.832 1.00 0.00 C HETATM 39 C7 1ZN A 3 -3.090 -6.428 -2.351 1.00 0.00 C HETATM 40 C8 1ZN A 3 -4.244 -6.231 -1.599 1.00 0.00 C HETATM 41 C9 1ZN A 3 -4.159 -5.674 -0.325 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.296 -2.257 0.728 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.809 -2.081 0.455 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.763 -0.886 1.162 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.404 0.181 0.408 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.508 0.095 -1.120 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.955 1.282 1.060 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.311 1.689 1.276 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.753 2.952 2.033 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.165 4.128 1.215 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.811 2.696 3.174 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.413 1.654 4.248 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.278 4.027 3.834 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.509 4.984 3.965 1.00 0.00 O HETATM 0 H9 1ZN A 3 -3.158 -6.863 -3.348 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -0.945 -6.228 -2.422 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -0.787 -5.234 -0.156 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -2.398 -5.442 2.282 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -3.835 -4.491 1.960 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -0.942 -3.637 1.616 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -4.181 -3.705 3.372 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.501 1.978 4.749 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.242 0.688 3.772 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.215 1.561 4.980 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.649 2.237 2.649 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.196 3.232 2.490 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.103 1.058 0.873 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.730 1.931 1.468 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -2.829 -4.647 4.045 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.875 -0.715 -1.483 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.542 -0.098 -1.404 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.181 1.037 -1.561 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.657 -0.750 2.238 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -4.220 -3.013 0.068 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.318 -1.818 1.382 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.957 -1.288 -0.278 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.789 -2.595 -0.176 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -5.065 -5.520 0.261 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -5.215 -6.513 -2.007 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -3.370 -3.160 4.859 1.00 0.00 H new HETATM 82 N FGA A 4 3.560 4.048 4.247 1.00 0.00 N HETATM 83 CA FGA A 4 4.167 5.180 5.003 1.00 0.00 C HETATM 84 C FGA A 4 4.279 4.772 6.487 1.00 0.00 C HETATM 85 O FGA A 4 4.499 3.577 6.794 1.00 0.00 O HETATM 86 CB FGA A 4 5.545 5.552 4.376 1.00 0.00 C HETATM 87 CG FGA A 4 5.548 5.723 2.835 1.00 0.00 C HETATM 88 CD FGA A 4 5.946 4.485 1.978 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.339 3.426 2.176 1.00 0.00 O HETATM 0 HG3 FGA A 4 4.550 6.038 2.529 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.229 6.537 2.588 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.893 6.481 4.829 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.266 4.779 4.641 1.00 0.00 H new HETATM 0 HA FGA A 4 3.543 6.072 4.944 1.00 0.00 H new HETATM 96 N MDH A 5 6.935 4.553 1.023 1.00 0.00 N HETATM 97 CM MDH A 5 7.741 5.793 0.851 1.00 0.00 C HETATM 98 CA MDH A 5 7.254 3.439 0.123 1.00 0.00 C HETATM 99 C MDH A 5 6.446 3.284 -1.180 1.00 0.00 C HETATM 100 O MDH A 5 7.044 3.079 -2.243 1.00 0.00 O HETATM 101 CB MDH A 5 8.260 2.570 0.359 1.00 0.00 C HETATM 102 CG MDH A 5 9.206 2.542 1.540 1.00 0.00 C HETATM 0 HM3 MDH A 5 8.795 5.568 1.016 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.606 6.177 -0.160 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.413 6.543 1.571 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.761 3.479 1.584 1.00 0.00 H new HETATM 0 HG2 MDH A 5 8.636 2.414 2.460 1.00 0.00 H new HETATM 0 HG1 MDH A 5 9.904 1.712 1.428 1.00 0.00 H new HETATM 0 HB MDH A 5 8.409 1.794 -0.392 1.00 0.00 H new TER 110 MDH A 5