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 3.316 2.323 -1.334 1.00 0.00 C HETATM 2 O ACB A 1 3.219 2.154 -0.095 1.00 0.00 O HETATM 3 OXT ACB A 1 2.698 1.597 -2.145 1.00 0.00 O HETATM 4 CA ACB A 1 4.217 3.452 -1.890 1.00 0.00 C HETATM 5 N ACB A 1 5.338 3.554 -0.913 1.00 0.00 N HETATM 6 CB ACB A 1 3.475 4.816 -2.142 1.00 0.00 C HETATM 7 CG ACB A 1 2.772 5.406 -0.883 1.00 0.00 C HETATM 8 C4 ACB A 1 4.420 5.917 -2.695 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.424 5.688 0.131 1.00 0.00 O HETATM 0 HXT ACB A 1 2.900 1.884 -3.060 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.717 4.550 -2.879 1.00 0.00 H new HETATM 0 HA ACB A 1 4.571 3.210 -2.892 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.223 6.100 -1.981 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.846 5.588 -3.643 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.856 6.836 -2.850 1.00 0.00 H new ATOM 16 N VAL A 2 1.449 5.650 -0.976 1.00 0.00 N ATOM 17 CA VAL A 2 0.623 6.227 0.122 1.00 0.00 C ATOM 18 C VAL A 2 0.060 5.102 1.016 1.00 0.00 C ATOM 19 O VAL A 2 -1.066 5.237 1.512 1.00 0.00 O ATOM 20 CB VAL A 2 -0.395 7.327 -0.363 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.272 8.351 -1.309 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.708 6.825 -1.014 1.00 0.00 C ATOM 0 HA VAL A 2 1.266 6.815 0.777 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.693 7.793 0.576 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.464 9.092 -1.620 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.090 8.849 -0.788 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.661 7.835 -2.187 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.320 7.679 -1.303 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.472 6.232 -1.897 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.256 6.211 -0.300 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -5.071 -0.806 0.520 1.00 0.00 C HETATM 33 O1 1ZN A 3 -4.975 -1.644 -0.652 1.00 0.00 O HETATM 34 C2 1ZN A 3 -4.200 -1.121 -1.768 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.708 0.335 -2.002 1.00 0.00 C HETATM 36 C4 1ZN A 3 -5.941 0.524 -2.905 1.00 0.00 C HETATM 37 C5 1ZN A 3 -7.217 0.170 -2.449 1.00 0.00 C HETATM 38 C6 1ZN A 3 -8.331 0.352 -3.265 1.00 0.00 C HETATM 39 C7 1ZN A 3 -8.180 0.891 -4.539 1.00 0.00 C HETATM 40 C8 1ZN A 3 -6.916 1.247 -5.002 1.00 0.00 C HETATM 41 C9 1ZN A 3 -5.801 1.068 -4.188 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.678 -1.260 -1.421 1.00 0.00 C HETATM 43 C11 1ZN A 3 -1.773 -1.283 -2.675 1.00 0.00 C HETATM 44 C12 1ZN A 3 -2.168 -0.120 -0.530 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.431 -0.174 0.606 1.00 0.00 C HETATM 46 C14 1ZN A 3 -0.994 -1.537 1.159 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.104 1.003 1.194 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.113 1.533 1.426 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.413 2.880 2.104 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.821 4.011 1.222 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.386 2.791 3.342 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.797 2.162 4.628 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.049 4.167 3.645 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.400 5.216 3.589 1.00 0.00 O HETATM 0 H9 1ZN A 3 -9.053 1.035 -5.176 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -9.321 0.072 -2.906 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -7.339 -0.250 -1.451 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -4.934 0.772 -1.029 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -3.888 0.912 -2.428 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -4.326 -1.664 -2.705 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -4.073 -0.618 0.916 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.060 2.748 4.960 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.479 1.140 4.421 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.556 2.154 5.410 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.148 2.080 3.022 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.587 3.130 2.460 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.972 0.947 1.100 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.947 1.608 1.527 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -5.540 0.141 0.253 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.875 -2.139 1.382 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.382 -2.051 0.418 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.414 -1.391 2.070 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.439 0.883 -0.860 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -2.047 -2.128 -3.306 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -1.902 -0.356 -3.234 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -0.731 -1.381 -2.370 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.616 -2.212 -0.895 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -4.814 1.353 -4.551 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -6.800 1.666 -6.002 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -5.673 -1.308 1.278 1.00 0.00 H new HETATM 82 N FGA A 4 3.313 4.109 4.107 1.00 0.00 N HETATM 83 CA FGA A 4 4.106 5.309 4.500 1.00 0.00 C HETATM 84 C FGA A 4 4.959 4.954 5.735 1.00 0.00 C HETATM 85 O FGA A 4 6.016 5.587 5.968 1.00 0.00 O HETATM 86 CB FGA A 4 4.969 5.771 3.290 1.00 0.00 C HETATM 87 CG FGA A 4 6.388 5.144 3.222 1.00 0.00 C HETATM 88 CD FGA A 4 6.650 4.145 2.055 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.140 3.021 2.135 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.115 5.953 3.149 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.579 4.628 4.163 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.437 5.530 2.370 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.068 6.856 3.326 1.00 0.00 H new HETATM 0 HA FGA A 4 3.457 6.141 4.771 1.00 0.00 H new HETATM 0 H FGA A 4 3.399 3.244 4.641 1.00 0.00 H new HETATM 96 N MDH A 5 7.421 4.485 0.968 1.00 0.00 N HETATM 97 CM MDH A 5 8.074 5.821 0.887 1.00 0.00 C HETATM 98 CA MDH A 5 7.693 3.560 -0.139 1.00 0.00 C HETATM 99 C MDH A 5 6.632 3.382 -1.243 1.00 0.00 C HETATM 100 O MDH A 5 6.996 3.089 -2.389 1.00 0.00 O HETATM 101 CB MDH A 5 8.793 2.779 -0.182 1.00 0.00 C HETATM 102 CG MDH A 5 9.906 2.681 0.840 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.156 5.696 0.860 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.746 6.332 -0.018 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.799 6.414 1.759 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.380 3.656 0.956 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.494 2.361 1.797 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.646 1.955 0.503 1.00 0.00 H new HETATM 0 HB MDH A 5 8.892 2.141 -1.060 1.00 0.00 H new TER 110 MDH A 5