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 30:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.513 2.114 -1.247 1.00 0.00 C HETATM 2 O ACB A 1 2.909 1.297 -1.981 1.00 0.00 O HETATM 3 OXT ACB A 1 3.525 1.994 -0.001 1.00 0.00 O HETATM 4 CA ACB A 1 4.269 3.308 -1.881 1.00 0.00 C HETATM 5 N ACB A 1 5.392 3.584 -0.941 1.00 0.00 N HETATM 6 CB ACB A 1 3.372 4.567 -2.175 1.00 0.00 C HETATM 7 CG ACB A 1 2.804 5.262 -0.901 1.00 0.00 C HETATM 8 C4 ACB A 1 4.118 5.653 -2.994 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.514 5.459 0.092 1.00 0.00 O HETATM 0 HXT ACB A 1 3.461 1.045 0.237 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.545 4.150 -2.749 1.00 0.00 H new HETATM 0 HA ACB A 1 4.626 3.057 -2.880 1.00 0.00 H new HETATM 0 H43 ACB A 1 4.994 5.989 -2.440 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.432 5.236 -3.951 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.453 6.499 -3.168 1.00 0.00 H new ATOM 16 N VAL A 2 1.508 5.636 -0.943 1.00 0.00 N ATOM 17 CA VAL A 2 0.787 6.295 0.182 1.00 0.00 C ATOM 18 C VAL A 2 0.137 5.235 1.096 1.00 0.00 C ATOM 19 O VAL A 2 -0.921 5.511 1.677 1.00 0.00 O ATOM 20 CB VAL A 2 -0.121 7.500 -0.269 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.685 8.571 -1.038 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.393 7.151 -1.081 1.00 0.00 C ATOM 0 HA VAL A 2 1.511 6.808 0.815 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.480 7.886 0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.022 9.385 -1.331 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.476 8.961 -0.397 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.127 8.124 -1.929 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.929 8.067 -1.329 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.109 6.637 -1.999 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.038 6.503 -0.487 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -4.679 -1.434 4.086 1.00 0.00 C HETATM 33 O1 1ZN A 3 -5.001 -2.110 2.851 1.00 0.00 O HETATM 34 C2 1ZN A 3 -3.891 -2.718 2.133 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.333 -4.179 1.812 1.00 0.00 C HETATM 36 C4 1ZN A 3 -5.839 -4.497 1.852 1.00 0.00 C HETATM 37 C5 1ZN A 3 -6.414 -5.072 2.992 1.00 0.00 C HETATM 38 C6 1ZN A 3 -7.775 -5.365 3.022 1.00 0.00 C HETATM 39 C7 1ZN A 3 -8.571 -5.087 1.915 1.00 0.00 C HETATM 40 C8 1ZN A 3 -8.010 -4.516 0.776 1.00 0.00 C HETATM 41 C9 1ZN A 3 -6.648 -4.227 0.741 1.00 0.00 C HETATM 42 C10 1ZN A 3 -3.556 -1.826 0.890 1.00 0.00 C HETATM 43 C11 1ZN A 3 -4.813 -1.411 0.089 1.00 0.00 C HETATM 44 C12 1ZN A 3 -2.829 -0.531 1.273 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.914 0.187 0.577 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.468 -0.301 -0.808 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.449 1.326 1.147 1.00 0.00 C HETATM 48 C16 1ZN A 3 -0.192 1.650 1.505 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.269 2.970 2.145 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.749 4.042 1.227 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.280 2.800 3.344 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.723 2.112 4.613 1.00 0.00 C HETATM 53 C20 1ZN A 3 1.975 4.148 3.698 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.353 5.215 3.682 1.00 0.00 O HETATM 0 H9 1ZN A 3 -9.636 -5.317 1.940 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -8.217 -5.812 3.913 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -5.793 -5.291 3.860 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -3.964 -4.430 0.818 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -3.831 -4.843 2.516 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -2.961 -2.775 2.698 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -4.228 -2.142 4.781 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.113 2.692 5.004 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.382 1.108 4.362 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.507 2.051 5.368 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.019 2.096 2.961 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.684 3.325 2.536 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.577 0.900 1.322 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -2.201 2.090 1.344 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -3.977 -0.625 3.886 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.021 -1.291 -0.718 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.331 -0.351 -1.471 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.734 0.392 -1.219 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -3.087 -0.127 2.252 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -5.325 -2.303 -0.272 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -5.484 -0.843 0.733 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -4.517 -0.795 -0.760 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.913 -2.458 0.278 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -6.210 -3.789 -0.155 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -8.637 -4.295 -0.088 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -5.589 -1.024 4.524 1.00 0.00 H new HETATM 82 N FGA A 4 3.252 4.048 4.115 1.00 0.00 N HETATM 83 CA FGA A 4 4.090 5.217 4.503 1.00 0.00 C HETATM 84 C FGA A 4 4.972 4.817 5.704 1.00 0.00 C HETATM 85 O FGA A 4 5.379 3.636 5.815 1.00 0.00 O HETATM 86 CB FGA A 4 4.928 5.678 3.275 1.00 0.00 C HETATM 87 CG FGA A 4 6.371 5.109 3.216 1.00 0.00 C HETATM 88 CD FGA A 4 6.699 4.171 2.016 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.264 3.013 2.055 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.068 5.947 3.195 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.560 4.561 4.139 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.402 5.389 2.365 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.982 6.767 3.279 1.00 0.00 H new HETATM 0 HA FGA A 4 3.472 6.061 4.809 1.00 0.00 H new HETATM 0 H FGA A 4 3.330 3.171 4.630 1.00 0.00 H new HETATM 96 N MDH A 5 7.447 4.598 0.944 1.00 0.00 N HETATM 97 CM MDH A 5 7.966 5.993 0.886 1.00 0.00 C HETATM 98 CA MDH A 5 7.754 3.741 -0.207 1.00 0.00 C HETATM 99 C MDH A 5 6.690 3.552 -1.305 1.00 0.00 C HETATM 100 O MDH A 5 7.051 3.377 -2.475 1.00 0.00 O HETATM 101 CB MDH A 5 8.959 3.157 -0.380 1.00 0.00 C HETATM 102 CG MDH A 5 10.176 3.253 0.516 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.053 5.974 0.809 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.549 6.500 0.016 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.676 6.527 1.791 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.488 4.294 0.596 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.929 2.872 1.507 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.988 2.662 0.092 1.00 0.00 H new HETATM 0 HB MDH A 5 9.069 2.542 -1.273 1.00 0.00 H new TER 110 MDH A 5