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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.337 2.275 -1.372 1.00 0.00 C HETATM 2 O ACB A 1 3.400 1.966 -0.159 1.00 0.00 O HETATM 3 OXT ACB A 1 2.574 1.678 -2.164 1.00 0.00 O HETATM 4 CA ACB A 1 4.221 3.423 -1.921 1.00 0.00 C HETATM 5 N ACB A 1 5.334 3.543 -0.938 1.00 0.00 N HETATM 6 CB ACB A 1 3.456 4.775 -2.172 1.00 0.00 C HETATM 7 CG ACB A 1 2.777 5.373 -0.902 1.00 0.00 C HETATM 8 C4 ACB A 1 4.371 5.879 -2.764 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.438 5.604 0.118 1.00 0.00 O HETATM 0 HXT ACB A 1 2.667 2.063 -3.060 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.683 4.490 -2.886 1.00 0.00 H new HETATM 0 HA ACB A 1 4.584 3.190 -2.922 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.190 6.082 -2.074 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.776 5.543 -3.718 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.791 6.789 -2.917 1.00 0.00 H new ATOM 16 N VAL A 2 1.472 5.692 -1.002 1.00 0.00 N ATOM 17 CA VAL A 2 0.660 6.247 0.118 1.00 0.00 C ATOM 18 C VAL A 2 0.079 5.101 0.974 1.00 0.00 C ATOM 19 O VAL A 2 -1.094 5.169 1.361 1.00 0.00 O ATOM 20 CB VAL A 2 -0.336 7.384 -0.325 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.333 6.889 -1.397 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.123 8.100 0.801 1.00 0.00 C ATOM 0 HA VAL A 2 1.314 6.801 0.792 1.00 0.00 H new ATOM 0 HB VAL A 2 0.339 8.136 -0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.002 7.703 -1.675 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.784 6.554 -2.277 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.917 6.061 -0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.772 8.859 0.365 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.728 7.372 1.342 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.423 8.573 1.490 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -5.085 0.424 -2.761 1.00 0.00 C HETATM 33 O1 1ZN A 3 -4.768 0.014 -1.414 1.00 0.00 O HETATM 34 C2 1ZN A 3 -4.373 -1.375 -1.231 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.947 -2.151 -2.456 1.00 0.00 C HETATM 36 C4 1ZN A 3 -4.180 -3.395 -2.939 1.00 0.00 C HETATM 37 C5 1ZN A 3 -3.986 -4.487 -2.082 1.00 0.00 C HETATM 38 C6 1ZN A 3 -3.294 -5.612 -2.522 1.00 0.00 C HETATM 39 C7 1ZN A 3 -2.793 -5.657 -3.820 1.00 0.00 C HETATM 40 C8 1ZN A 3 -2.980 -4.579 -4.680 1.00 0.00 C HETATM 41 C9 1ZN A 3 -3.676 -3.454 -4.244 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.816 -1.433 -1.065 1.00 0.00 C HETATM 43 C11 1ZN A 3 -2.064 -1.387 -2.416 1.00 0.00 C HETATM 44 C12 1ZN A 3 -2.268 -0.281 -0.214 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.250 -0.275 0.680 1.00 0.00 C HETATM 46 C14 1ZN A 3 -0.480 -1.573 0.957 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.968 0.901 1.295 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.199 1.570 1.363 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.454 2.898 2.095 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.883 4.061 1.268 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.375 2.778 3.370 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.732 2.126 4.617 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.030 4.145 3.728 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.381 5.194 3.700 1.00 0.00 O HETATM 0 H9 1ZN A 3 -2.253 -6.539 -4.164 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -3.145 -6.457 -1.850 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -4.379 -4.455 -1.066 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -5.964 -2.458 -2.212 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -5.016 -1.454 -3.292 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -4.769 -1.844 -0.330 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -4.215 0.277 -3.400 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.135 2.709 4.926 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.419 1.110 4.376 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.459 2.098 5.429 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.146 2.069 3.067 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.562 3.127 2.416 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.049 1.125 0.847 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.807 1.372 1.808 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -5.916 -0.172 -3.137 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.167 -2.329 1.338 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.024 -1.929 0.034 1.00 0.00 H new HETATM 0 H17 1ZN A 3 0.298 -1.384 1.697 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.773 0.676 -0.348 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -2.364 -2.237 -3.029 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -2.308 -0.461 -2.937 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -0.990 -1.430 -2.236 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.641 -2.388 -0.570 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -3.829 -2.615 -4.923 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -2.582 -4.615 -5.694 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -5.364 1.478 -2.765 1.00 0.00 H new HETATM 82 N FGA A 4 3.305 4.079 4.158 1.00 0.00 N HETATM 83 CA FGA A 4 4.110 5.273 4.542 1.00 0.00 C HETATM 84 C FGA A 4 5.013 4.900 5.736 1.00 0.00 C HETATM 85 O FGA A 4 4.736 3.902 6.443 1.00 0.00 O HETATM 86 CB FGA A 4 4.924 5.760 3.309 1.00 0.00 C HETATM 87 CG FGA A 4 6.357 5.174 3.197 1.00 0.00 C HETATM 88 CD FGA A 4 6.608 4.174 2.029 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.057 3.067 2.090 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.058 6.003 3.094 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.594 4.671 4.134 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.372 5.506 2.404 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.994 6.847 3.345 1.00 0.00 H new HETATM 0 HA FGA A 4 3.468 6.097 4.854 1.00 0.00 H new HETATM 0 H FGA A 4 3.413 3.204 4.671 1.00 0.00 H new HETATM 96 N MDH A 5 7.414 4.493 0.961 1.00 0.00 N HETATM 97 CM MDH A 5 8.128 5.800 0.910 1.00 0.00 C HETATM 98 CA MDH A 5 7.682 3.563 -0.143 1.00 0.00 C HETATM 99 C MDH A 5 6.635 3.409 -1.263 1.00 0.00 C HETATM 100 O MDH A 5 7.014 3.171 -2.416 1.00 0.00 O HETATM 101 CB MDH A 5 8.777 2.774 -0.182 1.00 0.00 C HETATM 102 CG MDH A 5 9.904 2.696 0.827 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.204 5.627 0.918 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.852 6.330 -0.002 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.850 6.400 1.776 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.385 3.671 0.911 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.504 2.404 1.798 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.636 1.958 0.499 1.00 0.00 H new HETATM 0 HB MDH A 5 8.860 2.113 -1.045 1.00 0.00 H new TER 110 MDH A 5