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 3.671 2.125 -1.829 1.00 0.00 C HETATM 2 O ACB A 1 3.149 1.309 -2.626 1.00 0.00 O HETATM 3 OXT ACB A 1 3.692 1.916 -0.595 1.00 0.00 O HETATM 4 CA ACB A 1 4.311 3.427 -2.369 1.00 0.00 C HETATM 5 N ACB A 1 5.249 3.858 -1.294 1.00 0.00 N HETATM 6 CB ACB A 1 3.278 4.540 -2.784 1.00 0.00 C HETATM 7 CG ACB A 1 2.808 5.451 -1.611 1.00 0.00 C HETATM 8 C4 ACB A 1 3.821 5.473 -3.899 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.502 6.398 -1.221 1.00 0.00 O HETATM 0 HXT ACB A 1 3.719 0.951 -0.427 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.427 3.962 -3.144 1.00 0.00 H new HETATM 0 HA ACB A 1 4.826 3.246 -3.312 1.00 0.00 H new HETATM 0 H43 ACB A 1 4.725 5.970 -3.549 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.052 4.884 -4.786 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.068 6.221 -4.146 1.00 0.00 H new ATOM 16 N VAL A 2 1.585 5.199 -1.100 1.00 0.00 N ATOM 17 CA VAL A 2 0.935 6.015 -0.036 1.00 0.00 C ATOM 18 C VAL A 2 0.303 5.090 1.029 1.00 0.00 C ATOM 19 O VAL A 2 -0.763 5.421 1.558 1.00 0.00 O ATOM 20 CB VAL A 2 0.036 7.183 -0.587 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.858 8.207 -1.402 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.213 6.776 -1.408 1.00 0.00 C ATOM 0 HA VAL A 2 1.701 6.583 0.492 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.349 7.627 0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.200 8.997 -1.764 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.630 8.641 -0.767 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.325 7.706 -2.250 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.745 7.672 -1.729 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.903 6.205 -2.283 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.871 6.164 -0.791 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -2.874 0.635 -3.944 1.00 0.00 C HETATM 33 O1 1ZN A 3 -2.999 -0.214 -2.782 1.00 0.00 O HETATM 34 C2 1ZN A 3 -2.020 -1.283 -2.649 1.00 0.00 C HETATM 35 C3 1ZN A 3 -0.755 -0.809 -3.428 1.00 0.00 C HETATM 36 C4 1ZN A 3 0.518 -1.667 -3.315 1.00 0.00 C HETATM 37 C5 1ZN A 3 0.620 -2.881 -4.006 1.00 0.00 C HETATM 38 C6 1ZN A 3 1.775 -3.652 -3.907 1.00 0.00 C HETATM 39 C7 1ZN A 3 2.837 -3.217 -3.119 1.00 0.00 C HETATM 40 C8 1ZN A 3 2.747 -2.011 -2.429 1.00 0.00 C HETATM 41 C9 1ZN A 3 1.594 -1.237 -2.529 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.805 -1.572 -1.124 1.00 0.00 C HETATM 43 C11 1ZN A 3 -0.694 -2.616 -0.858 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.427 -0.314 -0.333 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.485 -0.080 1.001 1.00 0.00 C HETATM 46 C14 1ZN A 3 -2.015 -1.177 1.936 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.102 1.146 1.435 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.106 1.564 1.859 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.468 2.974 2.354 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.952 3.950 1.336 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.412 3.005 3.617 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.789 2.516 4.946 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.082 4.401 3.794 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.461 5.443 3.560 1.00 0.00 O HETATM 0 H9 1ZN A 3 3.741 -3.822 -3.042 1.00 0.00 H new HETATM 0 H8 1ZN A 3 1.848 -4.596 -4.447 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -0.209 -3.224 -4.625 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -1.018 -0.737 -4.483 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -0.511 0.199 -3.091 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -2.328 -2.237 -3.076 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -1.900 1.124 -3.934 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.069 3.139 5.197 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.466 1.481 4.837 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.531 2.583 5.742 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.173 2.259 3.388 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.522 3.323 2.647 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.909 0.827 1.850 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.886 1.904 1.442 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -2.968 0.032 -4.847 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -3.040 -1.425 1.661 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -1.390 -2.065 1.845 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.991 -0.820 2.966 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.056 0.517 -0.933 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -0.957 -3.558 -1.340 1.00 0.00 H new HETATM 0 H14 1ZN A 3 0.251 -2.253 -1.263 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -0.592 -2.773 0.216 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.769 -1.957 -0.791 1.00 0.00 H new HETATM 0 H11 1ZN A 3 1.529 -0.291 -1.992 1.00 0.00 H new HETATM 0 H10 1ZN A 3 3.579 -1.673 -1.811 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -3.659 1.391 -3.929 1.00 0.00 H new HETATM 82 N FGA A 4 3.308 4.386 4.350 1.00 0.00 N HETATM 83 CA FGA A 4 4.089 5.616 4.664 1.00 0.00 C HETATM 84 C FGA A 4 3.769 6.050 6.109 1.00 0.00 C HETATM 85 O FGA A 4 4.424 5.574 7.066 1.00 0.00 O HETATM 86 CB FGA A 4 5.604 5.331 4.450 1.00 0.00 C HETATM 87 CG FGA A 4 5.921 4.210 3.424 1.00 0.00 C HETATM 88 CD FGA A 4 6.346 4.673 1.998 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.985 5.796 1.626 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.718 3.589 3.833 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.040 3.576 3.328 1.00 0.00 H new HETATM 0 HB3 FGA A 4 6.089 6.251 4.122 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.047 5.061 5.409 1.00 0.00 H new HETATM 0 HA FGA A 4 3.816 6.436 4.000 1.00 0.00 H new HETATM 96 N MDH A 5 7.094 3.871 1.167 1.00 0.00 N HETATM 97 CM MDH A 5 7.520 2.513 1.603 1.00 0.00 C HETATM 98 CA MDH A 5 7.442 4.251 -0.208 1.00 0.00 C HETATM 99 C MDH A 5 6.587 3.711 -1.371 1.00 0.00 C HETATM 100 O MDH A 5 7.146 3.166 -2.330 1.00 0.00 O HETATM 101 CB MDH A 5 8.545 4.969 -0.507 1.00 0.00 C HETATM 102 CG MDH A 5 9.583 5.522 0.446 1.00 0.00 C HETATM 0 HM3 MDH A 5 7.060 1.763 0.959 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.605 2.433 1.535 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.207 2.347 2.634 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.105 6.207 1.147 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.044 4.702 0.997 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.348 6.055 -0.119 1.00 0.00 H new HETATM 0 HB MDH A 5 8.708 5.176 -1.565 1.00 0.00 H new TER 110 MDH A 5