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 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.472 2.307 -1.482 1.00 0.00 C HETATM 2 O ACB A 1 2.980 1.386 -2.177 1.00 0.00 O HETATM 3 OXT ACB A 1 3.369 2.314 -0.235 1.00 0.00 O HETATM 4 CA ACB A 1 4.232 3.468 -2.169 1.00 0.00 C HETATM 5 N ACB A 1 5.256 3.890 -1.171 1.00 0.00 N HETATM 6 CB ACB A 1 3.316 4.646 -2.668 1.00 0.00 C HETATM 7 CG ACB A 1 2.738 5.541 -1.531 1.00 0.00 C HETATM 8 C4 ACB A 1 4.044 5.587 -3.663 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.424 6.420 -0.995 1.00 0.00 O HETATM 0 HXT ACB A 1 3.327 1.392 0.095 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.494 4.124 -3.158 1.00 0.00 H new HETATM 0 HA ACB A 1 4.685 3.137 -3.103 1.00 0.00 H new HETATM 0 H43 ACB A 1 4.917 6.024 -3.178 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.362 5.017 -4.536 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.366 6.381 -3.975 1.00 0.00 H new ATOM 16 N VAL A 2 1.486 5.258 -1.113 1.00 0.00 N ATOM 17 CA VAL A 2 0.752 6.016 -0.061 1.00 0.00 C ATOM 18 C VAL A 2 0.183 5.040 0.993 1.00 0.00 C ATOM 19 O VAL A 2 -0.899 5.298 1.531 1.00 0.00 O ATOM 20 CB VAL A 2 -0.233 7.104 -0.630 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.520 8.355 -1.135 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.226 6.641 -1.725 1.00 0.00 C ATOM 0 HA VAL A 2 1.457 6.647 0.481 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.845 7.338 0.241 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.197 9.081 -1.519 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.080 8.799 -0.312 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.208 8.069 -1.930 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.847 7.482 -2.032 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.671 6.267 -2.585 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.860 5.847 -1.329 1.00 0.00 H new HETATM 32 C1 1ZN A 3 1.044 -3.594 2.614 1.00 0.00 C HETATM 33 O1 1ZN A 3 -0.067 -3.092 3.388 1.00 0.00 O HETATM 34 C2 1ZN A 3 -1.384 -3.611 3.052 1.00 0.00 C HETATM 35 C3 1ZN A 3 -2.158 -3.730 4.401 1.00 0.00 C HETATM 36 C4 1ZN A 3 -3.244 -4.817 4.510 1.00 0.00 C HETATM 37 C5 1ZN A 3 -2.889 -6.157 4.710 1.00 0.00 C HETATM 38 C6 1ZN A 3 -3.874 -7.136 4.819 1.00 0.00 C HETATM 39 C7 1ZN A 3 -5.218 -6.784 4.732 1.00 0.00 C HETATM 40 C8 1ZN A 3 -5.581 -5.454 4.535 1.00 0.00 C HETATM 41 C9 1ZN A 3 -4.599 -4.473 4.429 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.032 -2.665 1.984 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.578 -2.695 2.010 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.614 -1.201 2.163 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.480 -0.218 1.239 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.791 -0.521 -0.234 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.097 1.005 1.682 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.140 1.524 1.801 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.500 2.932 2.303 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.902 3.938 1.280 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.517 2.959 3.508 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.003 2.378 4.847 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.123 4.380 3.710 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.456 5.397 3.500 1.00 0.00 O HETATM 0 H9 1ZN A 3 -5.988 -7.551 4.818 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -3.592 -8.178 4.972 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -1.837 -6.435 4.781 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -1.429 -3.904 5.192 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -2.626 -2.767 4.605 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -1.379 -4.598 2.590 1.00 0.00 H new HETATM 0 H3 1ZN A 3 1.112 -4.675 2.735 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.130 2.942 5.177 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.728 1.332 4.708 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.788 2.450 5.600 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.301 2.267 3.200 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.478 3.253 2.661 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.971 0.880 1.512 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.909 1.665 1.986 1.00 0.00 H new HETATM 0 H2 1ZN A 3 0.892 -3.355 1.561 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.134 -1.315 -0.589 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.829 -0.840 -0.329 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.631 0.376 -0.832 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.391 -0.906 3.188 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.926 -3.708 1.809 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -3.932 -2.378 2.991 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.968 -2.020 1.248 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.666 -3.052 1.033 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -4.886 -3.432 4.282 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -6.634 -5.181 4.464 1.00 0.00 H new HETATM 0 H1 1ZN A 3 1.968 -3.131 2.961 1.00 0.00 H new HETATM 82 N FGA A 4 3.380 4.409 4.193 1.00 0.00 N HETATM 83 CA FGA A 4 4.101 5.665 4.543 1.00 0.00 C HETATM 84 C FGA A 4 3.710 6.078 5.977 1.00 0.00 C HETATM 85 O FGA A 4 2.564 5.818 6.413 1.00 0.00 O HETATM 86 CB FGA A 4 5.633 5.438 4.386 1.00 0.00 C HETATM 87 CG FGA A 4 6.029 4.250 3.469 1.00 0.00 C HETATM 88 CD FGA A 4 6.362 4.597 1.987 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.866 5.626 1.511 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.896 3.755 3.907 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.213 3.527 3.475 1.00 0.00 H new HETATM 0 HB3 FGA A 4 6.081 6.349 3.989 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.064 5.275 5.374 1.00 0.00 H new HETATM 0 HA FGA A 4 3.823 6.479 3.873 1.00 0.00 H new HETATM 96 N MDH A 5 7.178 3.797 1.220 1.00 0.00 N HETATM 97 CM MDH A 5 7.837 2.598 1.808 1.00 0.00 C HETATM 98 CA MDH A 5 7.514 4.106 -0.175 1.00 0.00 C HETATM 99 C MDH A 5 6.571 3.629 -1.296 1.00 0.00 C HETATM 100 O MDH A 5 7.043 3.026 -2.267 1.00 0.00 O HETATM 101 CB MDH A 5 8.624 4.791 -0.523 1.00 0.00 C HETATM 102 CG MDH A 5 9.694 5.354 0.389 1.00 0.00 C HETATM 0 HM3 MDH A 5 7.565 1.714 1.232 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.919 2.728 1.783 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.511 2.473 2.840 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.246 6.071 1.076 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.151 4.544 0.957 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.457 5.853 -0.209 1.00 0.00 H new HETATM 0 HB MDH A 5 8.768 4.959 -1.590 1.00 0.00 H new TER 110 MDH A 5