USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, 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 4 FGA H : 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 3.675 2.221 -1.781 1.00 0.00 C HETATM 2 O ACB A 1 2.634 2.290 -1.085 1.00 0.00 O HETATM 3 OXT ACB A 1 4.214 1.123 -2.049 1.00 0.00 O HETATM 4 CA ACB A 1 4.322 3.515 -2.331 1.00 0.00 C HETATM 5 N ACB A 1 5.304 3.918 -1.285 1.00 0.00 N HETATM 6 CB ACB A 1 3.299 4.651 -2.704 1.00 0.00 C HETATM 7 CG ACB A 1 2.784 5.480 -1.489 1.00 0.00 C HETATM 8 C4 ACB A 1 3.876 5.659 -3.732 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.526 6.265 -0.886 1.00 0.00 O HETATM 0 HXT ACB A 1 5.010 1.275 -2.600 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.464 4.096 -3.131 1.00 0.00 H new HETATM 0 HA ACB A 1 4.802 3.332 -3.292 1.00 0.00 H new HETATM 0 H43 ACB A 1 4.765 6.133 -3.317 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.140 5.132 -4.649 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.129 6.421 -3.953 1.00 0.00 H new ATOM 16 N VAL A 2 1.498 5.292 -1.125 1.00 0.00 N ATOM 17 CA VAL A 2 0.808 6.019 -0.024 1.00 0.00 C ATOM 18 C VAL A 2 0.218 5.008 0.987 1.00 0.00 C ATOM 19 O VAL A 2 -0.930 5.177 1.412 1.00 0.00 O ATOM 20 CB VAL A 2 -0.144 7.170 -0.521 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.328 6.620 -1.348 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.693 8.137 0.557 1.00 0.00 C ATOM 0 HA VAL A 2 1.542 6.595 0.540 1.00 0.00 H new ATOM 0 HB VAL A 2 0.525 7.770 -1.139 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.961 7.446 -1.672 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.947 6.091 -2.221 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.913 5.934 -0.735 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.334 8.882 0.085 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.270 7.574 1.291 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.138 8.637 1.055 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -1.394 -6.094 3.022 1.00 0.00 C HETATM 33 O1 1ZN A 3 -0.695 -5.202 2.127 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.502 -3.834 2.588 1.00 0.00 C HETATM 35 C3 1ZN A 3 1.033 -3.566 2.509 1.00 0.00 C HETATM 36 C4 1ZN A 3 1.949 -4.752 2.155 1.00 0.00 C HETATM 37 C5 1ZN A 3 2.691 -5.399 3.151 1.00 0.00 C HETATM 38 C6 1ZN A 3 3.521 -6.470 2.827 1.00 0.00 C HETATM 39 C7 1ZN A 3 3.615 -6.902 1.507 1.00 0.00 C HETATM 40 C8 1ZN A 3 2.882 -6.266 0.509 1.00 0.00 C HETATM 41 C9 1ZN A 3 2.052 -5.195 0.830 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.399 -2.887 1.720 1.00 0.00 C HETATM 43 C11 1ZN A 3 -2.912 -3.105 1.958 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.118 -1.403 1.986 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.132 -0.353 1.129 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.490 -0.587 -0.345 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.860 0.873 1.642 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.323 1.509 1.750 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.558 2.918 2.319 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.994 3.975 1.363 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.459 2.961 3.612 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.823 2.398 4.906 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.045 4.384 3.850 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.376 5.400 3.638 1.00 0.00 O HETATM 0 H9 1ZN A 3 4.264 -7.740 1.254 1.00 0.00 H new HETATM 0 H8 1ZN A 3 4.096 -6.969 3.607 1.00 0.00 H new HETATM 0 H7 1ZN A 3 2.619 -5.063 4.185 1.00 0.00 H new HETATM 0 H6 1ZN A 3 1.199 -2.782 1.770 1.00 0.00 H new HETATM 0 H5 1ZN A 3 1.354 -3.170 3.472 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -0.813 -3.652 3.617 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -0.845 -6.172 3.960 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.076 2.966 5.147 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.561 1.351 4.757 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.535 2.480 5.727 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.267 2.264 3.387 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.465 3.177 2.594 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.203 0.970 1.398 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.722 1.422 2.021 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -2.393 -5.704 3.218 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.778 -1.284 -0.786 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.495 -1.003 -0.414 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.452 0.360 -0.883 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -0.870 -1.156 3.018 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.175 -4.133 1.707 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -3.147 -2.915 3.005 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.482 -2.421 1.329 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.140 -3.146 0.693 1.00 0.00 H new HETATM 0 H11 1ZN A 3 1.480 -4.699 0.046 1.00 0.00 H new HETATM 0 H10 1ZN A 3 2.958 -6.606 -0.524 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -1.473 -7.080 2.564 1.00 0.00 H new HETATM 82 N FGA A 4 3.319 4.419 4.286 1.00 0.00 N HETATM 83 CA FGA A 4 4.064 5.681 4.561 1.00 0.00 C HETATM 84 C FGA A 4 3.742 6.142 5.998 1.00 0.00 C HETATM 85 O FGA A 4 2.805 6.950 6.200 1.00 0.00 O HETATM 86 CB FGA A 4 5.585 5.437 4.340 1.00 0.00 C HETATM 87 CG FGA A 4 5.929 4.241 3.414 1.00 0.00 C HETATM 88 CD FGA A 4 6.308 4.587 1.943 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.822 5.612 1.449 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.758 3.692 3.860 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.073 3.566 3.396 1.00 0.00 H new HETATM 0 HB3 FGA A 4 6.025 6.341 3.920 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.056 5.274 5.309 1.00 0.00 H new HETATM 0 HA FGA A 4 3.761 6.475 3.879 1.00 0.00 H new HETATM 96 N MDH A 5 7.149 3.789 1.202 1.00 0.00 N HETATM 97 CM MDH A 5 7.711 2.536 1.778 1.00 0.00 C HETATM 98 CA MDH A 5 7.519 4.090 -0.186 1.00 0.00 C HETATM 99 C MDH A 5 6.611 3.594 -1.328 1.00 0.00 C HETATM 100 O MDH A 5 7.103 2.921 -2.242 1.00 0.00 O HETATM 101 CB MDH A 5 8.610 4.817 -0.507 1.00 0.00 C HETATM 102 CG MDH A 5 9.630 5.429 0.429 1.00 0.00 C HETATM 0 HM3 MDH A 5 7.378 1.683 1.188 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.800 2.585 1.762 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.368 2.422 2.806 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.134 6.132 1.098 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.103 4.642 1.016 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.388 5.954 -0.152 1.00 0.00 H new HETATM 0 HB MDH A 5 8.777 4.984 -1.571 1.00 0.00 H new TER 110 MDH A 5