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 100:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.280 2.378 -1.324 1.00 0.00 C HETATM 2 O ACB A 1 2.623 1.658 -2.113 1.00 0.00 O HETATM 3 OXT ACB A 1 3.220 2.219 -0.084 1.00 0.00 O HETATM 4 CA ACB A 1 4.195 3.496 -1.883 1.00 0.00 C HETATM 5 N ACB A 1 5.311 3.595 -0.901 1.00 0.00 N HETATM 6 CB ACB A 1 3.465 4.866 -2.144 1.00 0.00 C HETATM 7 CG ACB A 1 2.754 5.463 -0.893 1.00 0.00 C HETATM 8 C4 ACB A 1 4.423 5.959 -2.688 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.400 5.759 0.120 1.00 0.00 O HETATM 0 HXT ACB A 1 4.001 1.710 0.219 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.713 4.604 -2.888 1.00 0.00 H new HETATM 0 HA ACB A 1 4.552 3.245 -2.882 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.220 6.137 -1.966 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.856 5.626 -3.631 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.867 6.882 -2.850 1.00 0.00 H new ATOM 16 N VAL A 2 1.421 5.651 -0.975 1.00 0.00 N ATOM 17 CA VAL A 2 0.582 6.202 0.126 1.00 0.00 C ATOM 18 C VAL A 2 0.061 5.060 1.025 1.00 0.00 C ATOM 19 O VAL A 2 -1.048 5.176 1.560 1.00 0.00 O ATOM 20 CB VAL A 2 -0.475 7.266 -0.357 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.204 8.517 -0.960 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.570 6.770 -1.333 1.00 0.00 C ATOM 0 HA VAL A 2 1.208 6.812 0.777 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.997 7.508 0.569 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.559 9.226 -1.281 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.840 8.984 -0.208 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.811 8.224 -1.817 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.232 7.597 -1.588 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.102 6.387 -2.240 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.147 5.976 -0.859 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -1.886 -4.643 3.897 1.00 0.00 C HETATM 33 O1 1ZN A 3 -1.166 -3.594 3.214 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.908 -3.800 1.796 1.00 0.00 C HETATM 35 C3 1ZN A 3 -1.209 -5.306 1.518 1.00 0.00 C HETATM 36 C4 1ZN A 3 -0.681 -5.912 0.204 1.00 0.00 C HETATM 37 C5 1ZN A 3 -1.560 -6.203 -0.847 1.00 0.00 C HETATM 38 C6 1ZN A 3 -1.080 -6.759 -2.030 1.00 0.00 C HETATM 39 C7 1ZN A 3 0.277 -7.031 -2.171 1.00 0.00 C HETATM 40 C8 1ZN A 3 1.159 -6.748 -1.132 1.00 0.00 C HETATM 41 C9 1ZN A 3 0.682 -6.195 0.054 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.771 -2.778 0.981 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.291 -2.959 1.204 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.443 -1.321 1.329 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.245 -0.259 0.511 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.349 -0.447 -1.009 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.965 0.933 1.093 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.231 1.471 1.403 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.479 2.831 2.078 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.841 3.975 1.193 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.456 2.780 3.315 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.894 2.126 4.600 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.064 4.181 3.620 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.375 5.205 3.563 1.00 0.00 O HETATM 0 H9 1ZN A 3 0.651 -7.467 -3.098 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -1.768 -6.981 -2.846 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -2.624 -5.993 -0.738 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -0.799 -5.888 2.344 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -2.290 -5.441 1.539 1.00 0.00 H new HETATM 0 H4 1ZN A 3 0.120 -3.609 1.488 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -2.863 -4.775 3.433 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.014 2.676 4.933 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.618 1.092 4.391 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.654 2.148 5.382 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.245 2.101 2.993 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.529 3.045 2.434 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.113 0.882 1.150 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.831 1.544 1.347 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -1.323 -5.574 3.829 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.611 -1.179 -1.336 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.348 -0.800 -1.264 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.162 0.504 -1.507 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.356 -1.108 2.394 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.587 -3.962 0.896 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -3.523 -2.820 2.260 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.836 -2.223 0.613 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.517 -2.989 -0.058 1.00 0.00 H new HETATM 0 H11 1ZN A 3 1.373 -5.982 0.869 1.00 0.00 H new HETATM 0 H10 1ZN A 3 2.222 -6.959 -1.246 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -2.015 -4.373 4.945 1.00 0.00 H new HETATM 82 N FGA A 4 3.332 4.173 4.074 1.00 0.00 N HETATM 83 CA FGA A 4 4.082 5.402 4.457 1.00 0.00 C HETATM 84 C FGA A 4 4.861 5.122 5.759 1.00 0.00 C HETATM 85 O FGA A 4 5.925 5.741 5.997 1.00 0.00 O HETATM 86 CB FGA A 4 5.014 5.821 3.283 1.00 0.00 C HETATM 87 CG FGA A 4 6.390 5.103 3.250 1.00 0.00 C HETATM 88 CD FGA A 4 6.620 4.093 2.086 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.027 3.009 2.140 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.170 5.863 3.201 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.520 4.572 4.193 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.498 5.628 2.343 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.183 6.896 3.339 1.00 0.00 H new HETATM 0 HA FGA A 4 3.404 6.234 4.646 1.00 0.00 H new HETATM 0 H FGA A 4 3.395 3.336 4.653 1.00 0.00 H new HETATM 96 N MDH A 5 7.448 4.383 1.026 1.00 0.00 N HETATM 97 CM MDH A 5 8.157 5.692 0.951 1.00 0.00 C HETATM 98 CA MDH A 5 7.653 3.464 -0.100 1.00 0.00 C HETATM 99 C MDH A 5 6.606 3.421 -1.230 1.00 0.00 C HETATM 100 O MDH A 5 6.981 3.229 -2.393 1.00 0.00 O HETATM 101 CB MDH A 5 8.780 2.735 -0.248 1.00 0.00 C HETATM 102 CG MDH A 5 9.988 2.692 0.665 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.232 5.521 0.898 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.831 6.232 0.062 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.927 6.282 1.838 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.424 3.688 0.738 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.683 2.356 1.656 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.727 2.001 0.259 1.00 0.00 H new HETATM 0 HB MDH A 5 8.826 2.100 -1.133 1.00 0.00 H new TER 110 MDH A 5