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 3.483 2.169 -1.486 1.00 0.00 C HETATM 2 O ACB A 1 2.894 1.426 -2.307 1.00 0.00 O HETATM 3 OXT ACB A 1 3.447 1.944 -0.255 1.00 0.00 O HETATM 4 CA ACB A 1 4.276 3.399 -1.990 1.00 0.00 C HETATM 5 N ACB A 1 5.375 3.570 -0.998 1.00 0.00 N HETATM 6 CB ACB A 1 3.409 4.696 -2.197 1.00 0.00 C HETATM 7 CG ACB A 1 2.833 5.301 -0.881 1.00 0.00 C HETATM 8 C4 ACB A 1 4.187 5.827 -2.918 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.535 5.414 0.130 1.00 0.00 O HETATM 0 HXT ACB A 1 3.361 0.980 -0.101 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.584 4.341 -2.814 1.00 0.00 H new HETATM 0 HA ACB A 1 4.658 3.230 -2.997 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.061 6.101 -2.327 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.507 5.479 -3.900 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.540 6.697 -3.034 1.00 0.00 H new ATOM 16 N VAL A 2 1.549 5.713 -0.917 1.00 0.00 N ATOM 17 CA VAL A 2 0.823 6.286 0.251 1.00 0.00 C ATOM 18 C VAL A 2 0.182 5.158 1.088 1.00 0.00 C ATOM 19 O VAL A 2 -0.950 5.323 1.557 1.00 0.00 O ATOM 20 CB VAL A 2 -0.096 7.513 -0.115 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.585 8.457 -1.132 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.527 7.189 -0.612 1.00 0.00 C ATOM 0 HA VAL A 2 1.542 6.760 0.919 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.225 8.001 0.851 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.081 9.290 -1.358 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.513 8.840 -0.708 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.803 7.908 -2.048 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.055 8.117 -0.830 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.470 6.583 -1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.064 6.638 0.160 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -5.573 -4.092 -0.583 1.00 0.00 C HETATM 33 O1 1ZN A 3 -4.548 -3.706 0.358 1.00 0.00 O HETATM 34 C2 1ZN A 3 -4.411 -2.281 0.623 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.225 -2.146 2.165 1.00 0.00 C HETATM 36 C4 1ZN A 3 -4.717 -0.849 2.834 1.00 0.00 C HETATM 37 C5 1ZN A 3 -5.937 -0.273 2.456 1.00 0.00 C HETATM 38 C6 1ZN A 3 -6.383 0.895 3.071 1.00 0.00 C HETATM 39 C7 1ZN A 3 -5.617 1.494 4.066 1.00 0.00 C HETATM 40 C8 1ZN A 3 -4.404 0.929 4.450 1.00 0.00 C HETATM 41 C9 1ZN A 3 -3.957 -0.241 3.841 1.00 0.00 C HETATM 42 C10 1ZN A 3 -3.235 -1.726 -0.251 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.673 -1.355 -1.687 1.00 0.00 C HETATM 44 C12 1ZN A 3 -2.594 -0.471 0.354 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.354 0.043 0.168 1.00 0.00 C HETATM 46 C14 1ZN A 3 -0.379 -0.661 -0.785 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.046 1.184 0.836 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.123 1.560 1.389 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.411 2.888 2.110 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.890 4.027 1.276 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.311 2.753 3.398 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.655 2.063 4.618 1.00 0.00 C HETATM 53 C20 1ZN A 3 1.939 4.121 3.798 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.297 5.172 3.710 1.00 0.00 O HETATM 0 H9 1ZN A 3 -5.967 2.408 4.546 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -7.332 1.340 2.772 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -6.540 -0.741 1.677 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -4.737 -2.983 2.639 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -3.163 -2.255 2.386 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -5.277 -1.680 0.345 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -6.546 -3.763 -0.217 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.226 2.626 4.924 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.362 1.049 4.348 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.367 2.027 5.442 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.098 2.063 3.094 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.602 3.154 2.414 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.949 0.852 1.319 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.862 1.899 0.940 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -5.373 -3.628 -1.549 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.198 -1.677 -0.435 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.808 -0.693 -1.786 1.00 0.00 H new HETATM 0 H17 1ZN A 3 0.563 -0.113 -0.812 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -3.231 0.092 1.036 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -4.068 -2.239 -2.187 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.445 -0.587 -1.645 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -2.815 -0.977 -2.243 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.518 -2.546 -0.279 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -3.011 -0.686 4.150 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -3.804 1.402 5.227 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -5.575 -5.176 -0.695 1.00 0.00 H new HETATM 82 N FGA A 4 3.239 4.080 4.150 1.00 0.00 N HETATM 83 CA FGA A 4 4.042 5.289 4.488 1.00 0.00 C HETATM 84 C FGA A 4 4.966 4.952 5.676 1.00 0.00 C HETATM 85 O FGA A 4 5.964 5.671 5.917 1.00 0.00 O HETATM 86 CB FGA A 4 4.833 5.748 3.229 1.00 0.00 C HETATM 87 CG FGA A 4 6.285 5.209 3.136 1.00 0.00 C HETATM 88 CD FGA A 4 6.580 4.199 1.986 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.036 3.089 2.041 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.958 6.059 3.024 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.532 4.729 4.083 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.287 5.433 2.340 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.864 6.837 3.215 1.00 0.00 H new HETATM 0 HA FGA A 4 3.401 6.118 4.788 1.00 0.00 H new HETATM 0 H FGA A 4 3.362 3.220 4.685 1.00 0.00 H new HETATM 96 N MDH A 5 7.410 4.518 0.936 1.00 0.00 N HETATM 97 CM MDH A 5 7.988 5.885 0.813 1.00 0.00 C HETATM 98 CA MDH A 5 7.706 3.585 -0.158 1.00 0.00 C HETATM 99 C MDH A 5 6.680 3.420 -1.296 1.00 0.00 C HETATM 100 O MDH A 5 7.079 3.158 -2.437 1.00 0.00 O HETATM 101 CB MDH A 5 8.840 2.854 -0.208 1.00 0.00 C HETATM 102 CG MDH A 5 9.973 2.826 0.795 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.075 5.817 0.763 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.612 6.359 -0.094 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.701 6.481 1.679 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.403 3.823 0.886 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.593 2.505 1.765 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.740 2.129 0.458 1.00 0.00 H new HETATM 0 HB MDH A 5 8.953 2.205 -1.076 1.00 0.00 H new TER 110 MDH A 5