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 3.490 2.216 -1.624 1.00 0.00 C HETATM 2 O ACB A 1 3.392 1.921 -0.409 1.00 0.00 O HETATM 3 OXT ACB A 1 2.962 1.513 -2.516 1.00 0.00 O HETATM 4 CA ACB A 1 4.280 3.479 -2.049 1.00 0.00 C HETATM 5 N ACB A 1 5.342 3.623 -1.014 1.00 0.00 N HETATM 6 CB ACB A 1 3.400 4.770 -2.231 1.00 0.00 C HETATM 7 CG ACB A 1 2.816 5.342 -0.905 1.00 0.00 C HETATM 8 C4 ACB A 1 4.169 5.923 -2.927 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.529 5.494 0.094 1.00 0.00 O HETATM 0 HXT ACB A 1 3.148 1.905 -3.395 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.579 4.420 -2.856 1.00 0.00 H new HETATM 0 HA ACB A 1 4.698 3.359 -3.049 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.039 6.193 -2.329 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.495 5.599 -3.915 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.514 6.789 -3.027 1.00 0.00 H new ATOM 16 N VAL A 2 1.511 5.684 -0.915 1.00 0.00 N ATOM 17 CA VAL A 2 0.788 6.274 0.246 1.00 0.00 C ATOM 18 C VAL A 2 0.184 5.157 1.124 1.00 0.00 C ATOM 19 O VAL A 2 -0.885 5.369 1.712 1.00 0.00 O ATOM 20 CB VAL A 2 -0.163 7.468 -0.141 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.363 6.994 -0.992 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.689 8.348 1.021 1.00 0.00 C ATOM 0 HA VAL A 2 1.506 6.783 0.889 1.00 0.00 H new ATOM 0 HB VAL A 2 0.501 8.112 -0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.995 7.848 -1.238 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.999 6.536 -1.911 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.943 6.264 -0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.331 9.133 0.621 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.259 7.731 1.715 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.153 8.800 1.545 1.00 0.00 H new HETATM 32 C1 1ZN A 3 0.549 -4.283 2.011 1.00 0.00 C HETATM 33 O1 1ZN A 3 -0.414 -3.212 2.108 1.00 0.00 O HETATM 34 C2 1ZN A 3 -1.809 -3.570 1.897 1.00 0.00 C HETATM 35 C3 1ZN A 3 -2.416 -3.799 3.316 1.00 0.00 C HETATM 36 C4 1ZN A 3 -1.439 -3.950 4.496 1.00 0.00 C HETATM 37 C5 1ZN A 3 -0.867 -2.820 5.093 1.00 0.00 C HETATM 38 C6 1ZN A 3 0.011 -2.959 6.165 1.00 0.00 C HETATM 39 C7 1ZN A 3 0.322 -4.226 6.650 1.00 0.00 C HETATM 40 C8 1ZN A 3 -0.242 -5.356 6.065 1.00 0.00 C HETATM 41 C9 1ZN A 3 -1.122 -5.220 4.995 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.489 -2.443 1.047 1.00 0.00 C HETATM 43 C11 1ZN A 3 -4.026 -2.405 1.215 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.970 -1.044 1.400 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.685 0.004 0.588 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.895 -0.135 -0.925 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.256 1.148 1.175 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.001 1.555 1.435 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.420 2.872 2.108 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.847 3.989 1.217 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.452 2.706 3.289 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.968 1.880 4.506 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.029 4.080 3.740 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.310 5.080 3.832 1.00 0.00 O HETATM 0 H9 1ZN A 3 1.009 -4.334 7.490 1.00 0.00 H new HETATM 0 H8 1ZN A 3 0.455 -2.076 6.624 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -1.110 -1.826 4.717 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -3.080 -2.963 3.535 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -3.034 -4.696 3.276 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -1.960 -4.485 1.325 1.00 0.00 H new HETATM 0 H3 1ZN A 3 0.322 -5.045 2.757 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.087 2.353 4.940 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.715 0.870 4.183 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.760 1.834 5.253 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.247 2.101 2.853 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.541 3.178 2.520 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.804 0.881 1.138 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -2.042 1.838 1.481 1.00 0.00 H new HETATM 0 H2 1ZN A 3 0.503 -4.724 1.015 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.274 -0.946 -1.306 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.943 -0.355 -1.128 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.617 0.797 -1.418 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.806 -0.865 2.463 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -4.450 -3.359 0.900 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.273 -2.225 2.261 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -4.439 -1.604 0.602 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.231 -2.697 0.019 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -1.567 -6.107 4.543 1.00 0.00 H new HETATM 0 H10 1ZN A 3 0.005 -6.347 6.445 1.00 0.00 H new HETATM 0 H1 1ZN A 3 1.550 -3.889 2.188 1.00 0.00 H new HETATM 82 N FGA A 4 3.330 4.075 4.087 1.00 0.00 N HETATM 83 CA FGA A 4 4.076 5.292 4.515 1.00 0.00 C HETATM 84 C FGA A 4 5.009 4.915 5.684 1.00 0.00 C HETATM 85 O FGA A 4 5.374 5.792 6.502 1.00 0.00 O HETATM 86 CB FGA A 4 4.851 5.873 3.297 1.00 0.00 C HETATM 87 CG FGA A 4 6.300 5.344 3.130 1.00 0.00 C HETATM 88 CD FGA A 4 6.519 4.246 2.046 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.890 3.188 2.164 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.947 6.189 2.895 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.631 4.947 4.090 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.291 5.649 2.389 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.885 6.958 3.391 1.00 0.00 H new HETATM 0 HA FGA A 4 3.396 6.068 4.867 1.00 0.00 H new HETATM 0 H FGA A 4 3.489 3.186 4.561 1.00 0.00 H new HETATM 96 N MDH A 5 7.380 4.431 0.989 1.00 0.00 N HETATM 97 CM MDH A 5 8.174 5.685 0.866 1.00 0.00 C HETATM 98 CA MDH A 5 7.612 3.411 -0.040 1.00 0.00 C HETATM 99 C MDH A 5 6.635 3.310 -1.228 1.00 0.00 C HETATM 100 O MDH A 5 7.062 2.949 -2.332 1.00 0.00 O HETATM 101 CB MDH A 5 8.619 2.516 0.035 1.00 0.00 C HETATM 102 CG MDH A 5 9.649 2.364 1.134 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.237 5.449 0.913 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.951 6.165 -0.087 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.916 6.360 1.682 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.220 3.288 1.228 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.146 2.151 2.077 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.324 1.544 0.889 1.00 0.00 H new HETATM 0 HB MDH A 5 8.701 1.817 -0.797 1.00 0.00 H new TER 110 MDH A 5