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 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 5 MDH H : A 5 MDH N : A 4 FGA CD :(H bumps) USER MOD Single : A 1 ACB OXT : rot -137:sc= 0.373 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.600 2.328 -2.336 1.00 0.00 C HETATM 2 O ACB A 1 2.508 2.339 -1.720 1.00 0.00 O HETATM 3 OXT ACB A 1 4.087 1.268 -2.789 1.00 0.00 O HETATM 4 CA ACB A 1 4.377 3.649 -2.550 1.00 0.00 C HETATM 5 N ACB A 1 5.175 3.821 -1.303 1.00 0.00 N HETATM 6 CB ACB A 1 3.473 4.890 -2.894 1.00 0.00 C HETATM 7 CG ACB A 1 3.017 5.716 -1.653 1.00 0.00 C HETATM 8 C4 ACB A 1 4.161 5.878 -3.872 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.736 6.600 -1.173 1.00 0.00 O HETATM 0 HXT ACB A 1 5.051 1.249 -2.611 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.598 4.434 -3.357 1.00 0.00 H new HETATM 0 HA ACB A 1 5.010 3.590 -3.435 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.083 6.250 -3.425 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.392 5.364 -4.805 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.492 6.715 -4.074 1.00 0.00 H new ATOM 16 N VAL A 2 1.806 5.416 -1.138 1.00 0.00 N ATOM 17 CA VAL A 2 1.205 6.095 0.043 1.00 0.00 C ATOM 18 C VAL A 2 0.590 5.048 1.000 1.00 0.00 C ATOM 19 O VAL A 2 -0.571 5.194 1.394 1.00 0.00 O ATOM 20 CB VAL A 2 0.310 7.339 -0.322 1.00 0.00 C ATOM 21 CG1 VAL A 2 1.165 8.583 -0.655 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.742 7.138 -1.440 1.00 0.00 C ATOM 0 HA VAL A 2 1.997 6.579 0.615 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.263 7.488 0.593 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.510 9.419 -0.901 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.779 8.844 0.207 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.810 8.364 -1.506 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.291 8.067 -1.595 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.240 6.855 -2.365 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.437 6.351 -1.148 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -1.773 -5.163 0.381 1.00 0.00 C HETATM 33 O1 1ZN A 3 -1.803 -4.872 1.796 1.00 0.00 O HETATM 34 C2 1ZN A 3 -1.252 -3.587 2.205 1.00 0.00 C HETATM 35 C3 1ZN A 3 0.290 -3.697 2.002 1.00 0.00 C HETATM 36 C4 1ZN A 3 0.903 -5.108 1.934 1.00 0.00 C HETATM 37 C5 1ZN A 3 1.449 -5.588 0.737 1.00 0.00 C HETATM 38 C6 1ZN A 3 2.004 -6.864 0.679 1.00 0.00 C HETATM 39 C7 1ZN A 3 2.016 -7.670 1.814 1.00 0.00 C HETATM 40 C8 1ZN A 3 1.476 -7.203 3.008 1.00 0.00 C HETATM 41 C9 1ZN A 3 0.918 -5.928 3.069 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.966 -2.460 1.384 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.499 -2.440 1.594 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.454 -1.058 1.733 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.368 0.050 0.957 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.815 -0.019 -0.510 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.874 1.176 1.528 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.398 1.617 1.587 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.893 2.907 2.260 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.361 4.006 1.368 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.935 2.680 3.423 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.444 1.833 4.621 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.556 4.025 3.906 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.940 5.090 3.801 1.00 0.00 O HETATM 0 H9 1ZN A 3 2.449 -8.669 1.767 1.00 0.00 H new HETATM 0 H8 1ZN A 3 2.429 -7.232 -0.255 1.00 0.00 H new HETATM 0 H7 1ZN A 3 1.440 -4.960 -0.154 1.00 0.00 H new HETATM 0 H6 1ZN A 3 0.545 -3.175 1.079 1.00 0.00 H new HETATM 0 H5 1ZN A 3 0.775 -3.159 2.817 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -1.425 -3.327 3.249 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -2.345 -4.408 -0.158 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.581 2.317 5.079 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.160 0.840 4.273 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.244 1.745 5.356 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.708 2.067 2.960 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.044 3.261 2.690 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.154 0.995 1.108 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.613 1.817 2.009 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -0.741 -5.155 0.030 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.218 -0.763 -1.038 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.868 -0.298 -0.557 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.677 0.955 -0.979 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.107 -0.933 2.759 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.921 -3.395 1.282 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -3.720 -2.272 2.648 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.937 -1.638 1.000 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.731 -2.703 0.348 1.00 0.00 H new HETATM 0 H11 1ZN A 3 0.491 -5.567 4.005 1.00 0.00 H new HETATM 0 H10 1ZN A 3 1.490 -7.835 3.896 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -2.210 -6.145 0.202 1.00 0.00 H new HETATM 82 N FGA A 4 3.732 3.917 4.553 1.00 0.00 N HETATM 83 CA FGA A 4 4.448 5.068 5.173 1.00 0.00 C HETATM 84 C FGA A 4 5.219 4.560 6.409 1.00 0.00 C HETATM 85 O FGA A 4 6.388 4.124 6.282 1.00 0.00 O HETATM 86 CB FGA A 4 5.380 5.725 4.113 1.00 0.00 C HETATM 87 CG FGA A 4 4.829 5.715 2.663 1.00 0.00 C HETATM 88 CD FGA A 4 5.775 5.158 1.558 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.234 5.960 0.735 1.00 0.00 O HETATM 0 HG3 FGA A 4 3.911 5.128 2.652 1.00 0.00 H new HETATM 0 HG2 FGA A 4 4.558 6.736 2.395 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.569 6.757 4.407 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.340 5.209 4.125 1.00 0.00 H new HETATM 0 HA FGA A 4 3.750 5.836 5.507 1.00 0.00 H new HETATM 0 H FGA A 4 3.810 2.987 4.964 1.00 0.00 H new HETATM 96 N MDH A 5 6.096 3.822 1.482 1.00 0.00 N HETATM 97 CM MDH A 5 5.572 2.857 2.487 1.00 0.00 C HETATM 98 CA MDH A 5 6.895 3.254 0.390 1.00 0.00 C HETATM 99 C MDH A 5 6.231 3.045 -0.986 1.00 0.00 C HETATM 100 O MDH A 5 6.679 2.182 -1.749 1.00 0.00 O HETATM 101 CB MDH A 5 8.228 3.062 0.487 1.00 0.00 C HETATM 102 CG MDH A 5 9.127 3.351 1.670 1.00 0.00 C HETATM 0 HM3 MDH A 5 4.928 2.130 1.992 1.00 0.00 H new HETATM 0 HM2 MDH A 5 6.405 2.340 2.963 1.00 0.00 H new HETATM 0 HM1 MDH A 5 4.999 3.394 3.243 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.079 4.412 1.913 1.00 0.00 H new HETATM 0 HG2 MDH A 5 8.797 2.767 2.529 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.154 3.082 1.421 1.00 0.00 H new HETATM 0 HB MDH A 5 8.717 2.648 -0.395 1.00 0.00 H new TER 110 MDH A 5