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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.702 2.213 -1.740 1.00 0.00 C HETATM 2 O ACB A 1 2.658 2.306 -1.052 1.00 0.00 O HETATM 3 OXT ACB A 1 4.247 1.108 -1.960 1.00 0.00 O HETATM 4 CA ACB A 1 4.347 3.488 -2.339 1.00 0.00 C HETATM 5 N ACB A 1 5.314 3.942 -1.300 1.00 0.00 N HETATM 6 CB ACB A 1 3.320 4.599 -2.771 1.00 0.00 C HETATM 7 CG ACB A 1 2.774 5.466 -1.597 1.00 0.00 C HETATM 8 C4 ACB A 1 3.906 5.575 -3.825 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.495 6.287 -1.017 1.00 0.00 O HETATM 0 HXT ACB A 1 5.044 1.241 -2.514 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.498 4.020 -3.192 1.00 0.00 H new HETATM 0 HA ACB A 1 4.839 3.268 -3.287 1.00 0.00 H new HETATM 0 H43 ACB A 1 4.783 6.073 -3.412 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.192 5.018 -4.717 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.156 6.321 -4.087 1.00 0.00 H new ATOM 16 N VAL A 2 1.505 5.227 -1.205 1.00 0.00 N ATOM 17 CA VAL A 2 0.796 5.973 -0.128 1.00 0.00 C ATOM 18 C VAL A 2 0.166 4.980 0.876 1.00 0.00 C ATOM 19 O VAL A 2 -1.042 5.053 1.119 1.00 0.00 O ATOM 20 CB VAL A 2 -0.126 7.134 -0.658 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.686 8.405 -0.994 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.051 6.799 -1.855 1.00 0.00 C ATOM 0 HA VAL A 2 1.524 6.544 0.449 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.792 7.304 0.188 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.013 9.182 -1.356 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.198 8.757 -0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.421 8.174 -1.765 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.633 7.681 -2.123 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.446 6.491 -2.707 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.726 5.989 -1.578 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -2.982 -2.209 -4.540 1.00 0.00 C HETATM 33 O1 1ZN A 3 -3.156 -2.272 -3.108 1.00 0.00 O HETATM 34 C2 1ZN A 3 -2.881 -1.052 -2.363 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.270 -0.491 -1.927 1.00 0.00 C HETATM 36 C4 1ZN A 3 -5.514 -1.002 -2.676 1.00 0.00 C HETATM 37 C5 1ZN A 3 -6.230 -2.105 -2.194 1.00 0.00 C HETATM 38 C6 1ZN A 3 -7.358 -2.562 -2.871 1.00 0.00 C HETATM 39 C7 1ZN A 3 -7.780 -1.920 -4.032 1.00 0.00 C HETATM 40 C8 1ZN A 3 -7.076 -0.822 -4.520 1.00 0.00 C HETATM 41 C9 1ZN A 3 -5.946 -0.365 -3.846 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.894 -1.394 -1.196 1.00 0.00 C HETATM 43 C11 1ZN A 3 -0.553 -1.983 -1.692 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.550 -0.170 -0.339 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.343 -0.078 0.997 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.464 -1.336 1.868 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.014 1.140 1.495 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.198 1.631 1.820 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.501 3.023 2.397 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.976 4.068 1.447 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.414 3.017 3.683 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.761 2.484 4.981 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.075 4.407 3.920 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.451 5.456 3.729 1.00 0.00 O HETATM 0 H9 1ZN A 3 -8.664 -2.278 -4.560 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -7.910 -3.422 -2.492 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -5.903 -2.608 -1.284 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -4.403 -0.710 -0.867 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -4.240 0.594 -2.027 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -2.379 -0.273 -2.936 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -3.648 -1.452 -4.955 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.106 3.096 5.230 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.445 1.452 4.832 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.483 2.528 5.796 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.183 2.281 3.449 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.508 3.323 2.681 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.052 0.973 1.657 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.851 1.820 1.655 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -1.949 -1.948 -4.770 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -2.471 -1.744 1.780 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.740 -2.080 1.535 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.267 -1.078 2.909 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.458 0.768 -0.887 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -0.742 -2.903 -2.246 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -0.058 -1.263 -2.343 1.00 0.00 H new HETATM 0 H13 1ZN A 3 0.088 -2.199 -0.837 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.432 -2.135 -0.605 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -5.395 0.493 -4.231 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -7.409 -0.321 -5.429 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -3.217 -3.179 -4.978 1.00 0.00 H new HETATM 82 N FGA A 4 3.342 4.375 4.377 1.00 0.00 N HETATM 83 CA FGA A 4 4.133 5.593 4.711 1.00 0.00 C HETATM 84 C FGA A 4 3.899 5.943 6.195 1.00 0.00 C HETATM 85 O FGA A 4 2.783 5.722 6.722 1.00 0.00 O HETATM 86 CB FGA A 4 5.634 5.332 4.389 1.00 0.00 C HETATM 87 CG FGA A 4 5.900 4.171 3.394 1.00 0.00 C HETATM 88 CD FGA A 4 6.275 4.576 1.937 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.763 5.603 1.475 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.705 3.556 3.795 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.009 3.544 3.355 1.00 0.00 H new HETATM 0 HB3 FGA A 4 6.067 6.246 3.982 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.158 5.119 5.321 1.00 0.00 H new HETATM 0 HA FGA A 4 3.816 6.447 4.113 1.00 0.00 H new HETATM 96 N MDH A 5 7.143 3.827 1.176 1.00 0.00 N HETATM 97 CM MDH A 5 7.773 2.598 1.731 1.00 0.00 C HETATM 98 CA MDH A 5 7.519 4.189 -0.195 1.00 0.00 C HETATM 99 C MDH A 5 6.640 3.707 -1.365 1.00 0.00 C HETATM 100 O MDH A 5 7.169 3.126 -2.320 1.00 0.00 O HETATM 101 CB MDH A 5 8.601 4.944 -0.480 1.00 0.00 C HETATM 102 CG MDH A 5 9.600 5.541 0.489 1.00 0.00 C HETATM 0 HM3 MDH A 5 7.507 1.741 1.112 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.856 2.717 1.740 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.418 2.435 2.748 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.085 6.213 1.175 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.079 4.743 1.055 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.356 6.097 -0.065 1.00 0.00 H new HETATM 0 HB MDH A 5 8.777 5.149 -1.536 1.00 0.00 H new TER 110 MDH A 5