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 3.184 2.377 -2.327 1.00 0.00 C HETATM 2 O ACB A 1 2.789 1.980 -1.205 1.00 0.00 O HETATM 3 OXT ACB A 1 2.762 1.868 -3.390 1.00 0.00 O HETATM 4 CA ACB A 1 4.221 3.523 -2.417 1.00 0.00 C HETATM 5 N ACB A 1 4.957 3.466 -1.123 1.00 0.00 N HETATM 6 CB ACB A 1 3.606 4.939 -2.730 1.00 0.00 C HETATM 7 CG ACB A 1 3.094 5.711 -1.477 1.00 0.00 C HETATM 8 C4 ACB A 1 4.604 5.872 -3.465 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.857 6.408 -0.796 1.00 0.00 O HETATM 0 HXT ACB A 1 3.185 2.311 -4.155 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.755 4.700 -3.368 1.00 0.00 H new HETATM 0 HA ACB A 1 4.885 3.382 -3.270 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.488 6.020 -2.845 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.897 5.418 -4.411 1.00 0.00 H new HETATM 0 H41 ACB A 1 4.129 6.834 -3.656 1.00 0.00 H new ATOM 16 N VAL A 2 1.806 5.512 -1.124 1.00 0.00 N ATOM 17 CA VAL A 2 1.134 6.143 0.046 1.00 0.00 C ATOM 18 C VAL A 2 0.562 5.051 0.979 1.00 0.00 C ATOM 19 O VAL A 2 -0.605 5.142 1.375 1.00 0.00 O ATOM 20 CB VAL A 2 0.172 7.330 -0.337 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.807 8.268 -1.389 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.255 6.949 -0.802 1.00 0.00 C ATOM 0 HA VAL A 2 1.877 6.671 0.643 1.00 0.00 H new ATOM 0 HB VAL A 2 0.043 7.839 0.618 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.111 9.073 -1.626 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.729 8.691 -0.990 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.029 7.702 -2.294 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.815 7.854 -1.035 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.193 6.322 -1.691 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.763 6.403 -0.007 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -4.660 -3.097 3.479 1.00 0.00 C HETATM 33 O1 1ZN A 3 -3.704 -2.324 2.722 1.00 0.00 O HETATM 34 C2 1ZN A 3 -2.812 -3.070 1.845 1.00 0.00 C HETATM 35 C3 1ZN A 3 -3.574 -4.379 1.469 1.00 0.00 C HETATM 36 C4 1ZN A 3 -3.435 -5.586 2.414 1.00 0.00 C HETATM 37 C5 1ZN A 3 -4.571 -6.191 2.966 1.00 0.00 C HETATM 38 C6 1ZN A 3 -4.442 -7.286 3.817 1.00 0.00 C HETATM 39 C7 1ZN A 3 -3.179 -7.785 4.122 1.00 0.00 C HETATM 40 C8 1ZN A 3 -2.043 -7.192 3.578 1.00 0.00 C HETATM 41 C9 1ZN A 3 -2.169 -6.097 2.727 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.415 -2.151 0.641 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.608 -1.825 -0.289 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.828 -0.808 1.094 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.120 0.108 0.389 1.00 0.00 C HETATM 46 C14 1ZN A 3 -0.811 -0.152 -1.091 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.709 1.220 1.048 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.536 1.589 1.405 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.934 2.874 2.150 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.374 4.033 1.323 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.941 2.656 3.343 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.416 1.819 4.534 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.548 4.005 3.833 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.901 5.055 3.772 1.00 0.00 O HETATM 0 H9 1ZN A 3 -3.079 -8.642 4.788 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -5.330 -7.752 4.244 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -5.561 -5.803 2.728 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -4.634 -4.138 1.387 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -3.240 -4.689 0.479 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -1.865 -3.361 2.301 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -5.307 -3.646 2.795 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.541 2.307 4.964 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.142 0.823 4.186 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.195 1.737 5.292 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.726 2.038 2.907 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.037 3.156 2.556 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.344 0.907 1.139 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.500 1.915 1.329 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -4.131 -3.801 4.122 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.231 -1.070 -1.186 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -1.744 -0.254 -1.645 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.238 0.683 -1.495 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.007 -0.552 2.138 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -4.014 -2.750 -0.698 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.382 -1.310 0.279 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.270 -1.185 -1.104 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.667 -2.732 0.101 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -1.278 -5.635 2.302 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -1.055 -7.585 3.818 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -5.264 -2.429 4.092 1.00 0.00 H new HETATM 82 N FGA A 4 3.733 3.908 4.465 1.00 0.00 N HETATM 83 CA FGA A 4 4.429 5.058 5.107 1.00 0.00 C HETATM 84 C FGA A 4 5.150 4.552 6.374 1.00 0.00 C HETATM 85 O FGA A 4 4.623 3.659 7.079 1.00 0.00 O HETATM 86 CB FGA A 4 5.405 5.710 4.082 1.00 0.00 C HETATM 87 CG FGA A 4 4.874 5.778 2.627 1.00 0.00 C HETATM 88 CD FGA A 4 5.796 5.205 1.509 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.199 5.987 0.639 1.00 0.00 O HETATM 0 HG3 FGA A 4 3.924 5.245 2.588 1.00 0.00 H new HETATM 0 HG2 FGA A 4 4.665 6.821 2.391 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.637 6.721 4.416 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.340 5.150 4.086 1.00 0.00 H new HETATM 0 HA FGA A 4 3.720 5.829 5.410 1.00 0.00 H new HETATM 0 H FGA A 4 3.791 2.979 4.882 1.00 0.00 H new HETATM 96 N MDH A 5 6.155 3.877 1.472 1.00 0.00 N HETATM 97 CM MDH A 5 5.695 2.936 2.529 1.00 0.00 C HETATM 98 CA MDH A 5 6.927 3.292 0.369 1.00 0.00 C HETATM 99 C MDH A 5 6.279 3.218 -1.028 1.00 0.00 C HETATM 100 O MDH A 5 6.979 2.938 -2.007 1.00 0.00 O HETATM 101 CB MDH A 5 8.203 2.876 0.504 1.00 0.00 C HETATM 102 CG MDH A 5 9.061 2.902 1.751 1.00 0.00 C HETATM 0 HM3 MDH A 5 5.052 2.176 2.085 1.00 0.00 H new HETATM 0 HM2 MDH A 5 6.558 2.457 2.990 1.00 0.00 H new HETATM 0 HM1 MDH A 5 5.137 3.485 3.287 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.166 3.930 2.099 1.00 0.00 H new HETATM 0 HG2 MDH A 5 8.590 2.302 2.529 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.046 2.493 1.524 1.00 0.00 H new HETATM 0 HB MDH A 5 8.673 2.472 -0.393 1.00 0.00 H new TER 110 MDH A 5