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 3.178 2.429 -1.381 1.00 0.00 C HETATM 2 O ACB A 1 3.071 2.209 -0.152 1.00 0.00 O HETATM 3 OXT ACB A 1 2.505 1.791 -2.223 1.00 0.00 O HETATM 4 CA ACB A 1 4.162 3.511 -1.889 1.00 0.00 C HETATM 5 N ACB A 1 5.262 3.521 -0.883 1.00 0.00 N HETATM 6 CB ACB A 1 3.513 4.926 -2.123 1.00 0.00 C HETATM 7 CG ACB A 1 2.760 5.499 -0.885 1.00 0.00 C HETATM 8 C4 ACB A 1 4.550 5.993 -2.562 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.381 5.838 0.131 1.00 0.00 O HETATM 0 HXT ACB A 1 2.726 2.105 -3.125 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.793 4.737 -2.919 1.00 0.00 H new HETATM 0 HA ACB A 1 4.524 3.269 -2.888 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.312 6.098 -1.790 1.00 0.00 H new HETATM 0 H42 ACB A 1 5.019 5.682 -3.495 1.00 0.00 H new HETATM 0 H41 ACB A 1 4.048 6.949 -2.709 1.00 0.00 H new ATOM 16 N VAL A 2 1.428 5.672 -1.004 1.00 0.00 N ATOM 17 CA VAL A 2 0.552 6.196 0.081 1.00 0.00 C ATOM 18 C VAL A 2 0.044 5.037 0.965 1.00 0.00 C ATOM 19 O VAL A 2 -1.105 5.090 1.422 1.00 0.00 O ATOM 20 CB VAL A 2 -0.523 7.234 -0.419 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.101 8.622 -0.690 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.376 6.819 -1.643 1.00 0.00 C ATOM 0 HA VAL A 2 1.148 6.821 0.747 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.216 7.271 0.421 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.673 9.308 -1.033 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.546 9.006 0.228 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.871 8.531 -1.456 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.076 7.618 -1.886 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.723 6.636 -2.496 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.930 5.910 -1.409 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -3.183 1.067 -4.315 1.00 0.00 C HETATM 33 O1 1ZN A 3 -2.533 -0.187 -4.012 1.00 0.00 O HETATM 34 C2 1ZN A 3 -3.042 -0.922 -2.864 1.00 0.00 C HETATM 35 C3 1ZN A 3 -3.819 -2.144 -3.444 1.00 0.00 C HETATM 36 C4 1ZN A 3 -3.526 -2.551 -4.900 1.00 0.00 C HETATM 37 C5 1ZN A 3 -3.982 -1.762 -5.963 1.00 0.00 C HETATM 38 C6 1ZN A 3 -3.724 -2.138 -7.279 1.00 0.00 C HETATM 39 C7 1ZN A 3 -3.010 -3.304 -7.542 1.00 0.00 C HETATM 40 C8 1ZN A 3 -2.553 -4.096 -6.493 1.00 0.00 C HETATM 41 C9 1ZN A 3 -2.814 -3.725 -5.176 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.837 -1.273 -1.926 1.00 0.00 C HETATM 43 C11 1ZN A 3 -0.541 -1.599 -2.705 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.497 -0.135 -0.956 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.212 -0.184 0.369 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.226 -1.535 1.096 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.929 0.990 0.987 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.266 1.500 1.344 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.515 2.839 2.057 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.877 4.008 1.206 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.491 2.753 3.292 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.930 2.067 4.560 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.101 4.146 3.632 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.417 5.173 3.583 1.00 0.00 O HETATM 0 H9 1ZN A 3 -2.808 -3.597 -8.572 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -4.081 -1.520 -8.103 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -4.542 -0.849 -5.760 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -3.615 -3.005 -2.807 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -4.885 -1.933 -3.362 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -3.735 -0.361 -2.237 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -4.239 0.889 -4.520 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.052 2.610 4.909 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.652 1.040 4.325 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.691 2.068 5.341 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.278 2.080 2.953 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.493 3.042 2.419 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.145 0.903 1.103 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.792 1.610 1.230 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -3.087 1.741 -3.464 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -2.218 -1.979 1.019 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.494 -2.201 0.640 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.976 -1.386 2.146 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.482 0.862 -1.397 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -0.714 -2.456 -3.357 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -0.252 -0.738 -3.307 1.00 0.00 H new HETATM 0 H13 1ZN A 3 0.257 -1.834 -2.001 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.175 -2.153 -1.379 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -2.462 -4.351 -4.356 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -1.991 -5.006 -6.702 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -2.714 1.518 -5.190 1.00 0.00 H new HETATM 82 N FGA A 4 3.371 4.127 4.078 1.00 0.00 N HETATM 83 CA FGA A 4 4.117 5.347 4.499 1.00 0.00 C HETATM 84 C FGA A 4 4.954 5.008 5.750 1.00 0.00 C HETATM 85 O FGA A 4 5.979 5.677 6.017 1.00 0.00 O HETATM 86 CB FGA A 4 4.991 5.847 3.313 1.00 0.00 C HETATM 87 CG FGA A 4 6.405 5.213 3.229 1.00 0.00 C HETATM 88 CD FGA A 4 6.625 4.151 2.109 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.081 3.048 2.246 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.130 6.014 3.087 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.628 4.748 4.189 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.463 5.645 2.381 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.098 6.929 3.391 1.00 0.00 H new HETATM 0 HA FGA A 4 3.436 6.156 4.763 1.00 0.00 H new HETATM 0 H FGA A 4 3.472 3.260 4.606 1.00 0.00 H new HETATM 96 N MDH A 5 7.396 4.415 1.001 1.00 0.00 N HETATM 97 CM MDH A 5 8.143 5.700 0.884 1.00 0.00 C HETATM 98 CA MDH A 5 7.607 3.439 -0.075 1.00 0.00 C HETATM 99 C MDH A 5 6.557 3.312 -1.196 1.00 0.00 C HETATM 100 O MDH A 5 6.928 3.024 -2.340 1.00 0.00 O HETATM 101 CB MDH A 5 8.691 2.636 -0.123 1.00 0.00 C HETATM 102 CG MDH A 5 9.836 2.557 0.864 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.214 5.498 0.869 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.856 6.205 -0.038 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.906 6.338 1.736 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.331 3.526 0.925 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.451 2.283 1.846 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.551 1.804 0.532 1.00 0.00 H new HETATM 0 HB MDH A 5 8.749 1.962 -0.977 1.00 0.00 H new TER 110 MDH A 5