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 -15:sc= -0.157 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.475 2.327 -1.733 1.00 0.00 C HETATM 2 O ACB A 1 3.860 1.208 -2.145 1.00 0.00 O HETATM 3 OXT ACB A 1 2.495 2.442 -0.964 1.00 0.00 O HETATM 4 CA ACB A 1 4.219 3.610 -2.181 1.00 0.00 C HETATM 5 N ACB A 1 5.254 3.829 -1.131 1.00 0.00 N HETATM 6 CB ACB A 1 3.288 4.857 -2.417 1.00 0.00 C HETATM 7 CG ACB A 1 2.620 5.415 -1.125 1.00 0.00 C HETATM 8 C4 ACB A 1 4.034 6.038 -3.092 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.305 5.743 -0.148 1.00 0.00 O HETATM 0 HXT ACB A 1 1.983 1.606 -0.959 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.512 4.463 -3.073 1.00 0.00 H new HETATM 0 HA ACB A 1 4.661 3.480 -3.169 1.00 0.00 H new HETATM 0 H43 ACB A 1 4.863 6.354 -2.459 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.419 5.719 -4.061 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.345 6.871 -3.231 1.00 0.00 H new ATOM 16 N VAL A 2 1.283 5.580 -1.154 1.00 0.00 N ATOM 17 CA VAL A 2 0.477 6.072 -0.001 1.00 0.00 C ATOM 18 C VAL A 2 0.078 4.894 0.913 1.00 0.00 C ATOM 19 O VAL A 2 -1.067 4.854 1.381 1.00 0.00 O ATOM 20 CB VAL A 2 -0.664 7.078 -0.410 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.641 6.454 -1.432 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.481 7.713 0.742 1.00 0.00 C ATOM 0 HA VAL A 2 1.101 6.714 0.621 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.099 7.898 -0.854 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.413 7.180 -1.688 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.095 6.172 -2.332 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.106 5.569 -0.998 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.233 8.385 0.328 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.973 6.927 1.315 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.813 8.275 1.395 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -0.677 -6.375 2.460 1.00 0.00 C HETATM 33 O1 1ZN A 3 -1.383 -5.267 1.860 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.895 -3.934 2.178 1.00 0.00 C HETATM 35 C3 1ZN A 3 0.636 -4.085 2.435 1.00 0.00 C HETATM 36 C4 1ZN A 3 1.583 -3.914 1.233 1.00 0.00 C HETATM 37 C5 1ZN A 3 1.721 -4.938 0.287 1.00 0.00 C HETATM 38 C6 1ZN A 3 2.588 -4.784 -0.793 1.00 0.00 C HETATM 39 C7 1ZN A 3 3.326 -3.613 -0.932 1.00 0.00 C HETATM 40 C8 1ZN A 3 3.196 -2.590 0.003 1.00 0.00 C HETATM 41 C9 1ZN A 3 2.333 -2.741 1.085 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.291 -2.969 1.010 1.00 0.00 C HETATM 43 C11 1ZN A 3 -2.783 -3.074 0.618 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.024 -1.497 1.347 1.00 0.00 C HETATM 45 C13 1ZN A 3 -0.604 -0.488 0.546 1.00 0.00 C HETATM 46 C14 1ZN A 3 -0.324 -0.767 -0.937 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.459 0.737 1.110 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.669 1.397 1.439 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.762 2.791 2.079 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.001 3.946 1.167 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.731 2.879 3.320 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.232 2.207 4.623 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.187 4.345 3.586 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.400 5.290 3.472 1.00 0.00 O HETATM 0 H9 1ZN A 3 4.007 -3.496 -1.775 1.00 0.00 H new HETATM 0 H8 1ZN A 3 2.688 -5.582 -1.529 1.00 0.00 H new HETATM 0 H7 1ZN A 3 1.148 -5.859 0.396 1.00 0.00 H new HETATM 0 H6 1ZN A 3 0.922 -3.357 3.194 1.00 0.00 H new HETATM 0 H5 1ZN A 3 0.809 -5.074 2.860 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -1.334 -3.491 3.072 1.00 0.00 H new HETATM 0 H3 1ZN A 3 0.365 -6.357 2.142 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.297 2.671 4.937 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.067 1.144 4.444 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.980 2.331 5.406 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.589 2.278 3.020 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.265 2.901 2.426 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.611 0.890 1.230 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.388 1.263 1.329 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -0.726 -6.293 3.546 1.00 0.00 H new HETATM 0 H19 1ZN A 3 0.458 -1.521 -1.024 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -1.233 -1.130 -1.417 1.00 0.00 H new HETATM 0 H17 1ZN A 3 0.002 0.152 -1.425 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.198 -1.221 2.387 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.004 -4.091 0.295 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -3.404 -2.824 1.478 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -2.995 -2.381 -0.196 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -0.663 -3.291 0.179 1.00 0.00 H new HETATM 0 H11 1ZN A 3 2.241 -1.942 1.821 1.00 0.00 H new HETATM 0 H10 1ZN A 3 3.770 -1.671 -0.112 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -1.137 -7.312 2.146 1.00 0.00 H new HETATM 82 N FGA A 4 3.434 4.482 4.074 1.00 0.00 N HETATM 83 CA FGA A 4 4.040 5.793 4.439 1.00 0.00 C HETATM 84 C FGA A 4 3.650 6.131 5.893 1.00 0.00 C HETATM 85 O FGA A 4 2.509 5.834 6.320 1.00 0.00 O HETATM 86 CB FGA A 4 5.582 5.721 4.237 1.00 0.00 C HETATM 87 CG FGA A 4 6.091 4.438 3.528 1.00 0.00 C HETATM 88 CD FGA A 4 6.702 4.624 2.107 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.918 5.779 1.720 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.843 3.972 4.164 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.259 3.737 3.453 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.898 6.588 3.657 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.065 5.796 5.211 1.00 0.00 H new HETATM 0 HA FGA A 4 3.666 6.592 3.798 1.00 0.00 H new HETATM 96 N MDH A 5 6.995 3.552 1.296 1.00 0.00 N HETATM 97 CM MDH A 5 6.759 2.158 1.764 1.00 0.00 C HETATM 98 CA MDH A 5 7.493 3.702 -0.076 1.00 0.00 C HETATM 99 C MDH A 5 6.536 3.430 -1.253 1.00 0.00 C HETATM 100 O MDH A 5 6.965 2.861 -2.264 1.00 0.00 O HETATM 101 CB MDH A 5 8.780 3.998 -0.357 1.00 0.00 C HETATM 102 CG MDH A 5 9.920 4.206 0.617 1.00 0.00 C HETATM 0 HM3 MDH A 5 6.019 1.679 1.123 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.693 1.597 1.722 1.00 0.00 H new HETATM 0 HM1 MDH A 5 6.393 2.176 2.791 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.683 5.036 1.282 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.066 3.300 1.205 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.833 4.432 0.066 1.00 0.00 H new HETATM 0 HB MDH A 5 9.028 4.100 -1.413 1.00 0.00 H new TER 110 MDH A 5