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 30:sc= -0.253 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.371 2.095 -2.202 1.00 0.00 C HETATM 2 O ACB A 1 3.807 1.155 -1.497 1.00 0.00 O HETATM 3 OXT ACB A 1 2.267 2.021 -2.788 1.00 0.00 O HETATM 4 CA ACB A 1 4.208 3.388 -2.366 1.00 0.00 C HETATM 5 N ACB A 1 5.048 3.449 -1.136 1.00 0.00 N HETATM 6 CB ACB A 1 3.359 4.690 -2.614 1.00 0.00 C HETATM 7 CG ACB A 1 2.881 5.403 -1.314 1.00 0.00 C HETATM 8 C4 ACB A 1 4.120 5.746 -3.461 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.693 5.768 -0.454 1.00 0.00 O HETATM 0 HXT ACB A 1 1.662 1.447 -2.274 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.488 4.316 -3.152 1.00 0.00 H new HETATM 0 HA ACB A 1 4.813 3.349 -3.272 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.035 6.036 -2.944 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.372 5.321 -4.432 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.489 6.623 -3.602 1.00 0.00 H new ATOM 16 N VAL A 2 1.560 5.650 -1.200 1.00 0.00 N ATOM 17 CA VAL A 2 0.918 6.272 -0.007 1.00 0.00 C ATOM 18 C VAL A 2 0.441 5.177 0.972 1.00 0.00 C ATOM 19 O VAL A 2 -0.662 5.295 1.518 1.00 0.00 O ATOM 20 CB VAL A 2 -0.111 7.410 -0.364 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.465 8.402 -1.400 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.517 6.958 -0.830 1.00 0.00 C ATOM 0 HA VAL A 2 1.666 6.840 0.546 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.264 7.893 0.601 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.276 9.171 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.364 8.869 -0.996 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.714 7.867 -2.316 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.129 7.834 -1.044 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.424 6.351 -1.731 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.989 6.370 -0.043 1.00 0.00 H new HETATM 32 C1 1ZN A 3 1.160 -4.520 1.678 1.00 0.00 C HETATM 33 O1 1ZN A 3 -0.243 -4.218 1.528 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.609 -3.364 0.408 1.00 0.00 C HETATM 35 C3 1ZN A 3 -0.924 -4.323 -0.782 1.00 0.00 C HETATM 36 C4 1ZN A 3 -0.375 -5.759 -0.706 1.00 0.00 C HETATM 37 C5 1ZN A 3 0.799 -6.108 -1.386 1.00 0.00 C HETATM 38 C6 1ZN A 3 1.286 -7.412 -1.324 1.00 0.00 C HETATM 39 C7 1ZN A 3 0.601 -8.376 -0.591 1.00 0.00 C HETATM 40 C8 1ZN A 3 -0.566 -8.041 0.088 1.00 0.00 C HETATM 41 C9 1ZN A 3 -1.057 -6.739 0.027 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.789 -2.436 0.856 1.00 0.00 C HETATM 43 C11 1ZN A 3 -2.580 -3.003 2.058 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.314 -1.035 1.260 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.310 0.117 0.546 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.850 0.117 -0.890 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.851 1.233 1.166 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.413 1.684 1.287 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.868 2.952 2.027 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.255 4.126 1.193 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.953 2.704 3.145 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.583 1.669 4.235 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.433 4.041 3.784 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.735 5.058 3.751 1.00 0.00 O HETATM 0 H9 1ZN A 3 0.980 -9.397 -0.549 1.00 0.00 H new HETATM 0 H8 1ZN A 3 2.203 -7.677 -1.850 1.00 0.00 H new HETATM 0 H7 1ZN A 3 1.334 -5.356 -1.966 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -2.007 -4.383 -0.887 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -0.540 -3.865 -1.693 1.00 0.00 H new HETATM 0 H4 1ZN A 3 0.177 -2.684 0.081 1.00 0.00 H new HETATM 0 H3 1ZN A 3 1.520 -5.031 0.785 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.683 1.995 4.756 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.402 0.700 3.770 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.403 1.582 4.948 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.778 2.241 2.604 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.070 3.233 2.505 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.193 1.089 0.811 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.615 1.854 1.634 1.00 0.00 H new HETATM 0 H2 1ZN A 3 1.719 -3.594 1.816 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.269 -0.577 -1.497 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.895 -0.192 -0.886 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.770 1.120 -1.309 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -0.921 -0.953 2.273 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.003 -3.971 1.791 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -1.911 -3.122 2.910 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.384 -2.316 2.321 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.431 -2.383 -0.023 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -1.977 -6.481 0.552 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -1.096 -8.797 0.667 1.00 0.00 H new HETATM 0 H1 1ZN A 3 1.303 -5.163 2.547 1.00 0.00 H new HETATM 82 N FGA A 4 3.644 3.996 4.374 1.00 0.00 N HETATM 83 CA FGA A 4 4.235 5.132 5.136 1.00 0.00 C HETATM 84 C FGA A 4 4.543 4.656 6.571 1.00 0.00 C HETATM 85 O FGA A 4 4.584 5.486 7.510 1.00 0.00 O HETATM 86 CB FGA A 4 5.501 5.652 4.391 1.00 0.00 C HETATM 87 CG FGA A 4 5.374 5.725 2.847 1.00 0.00 C HETATM 88 CD FGA A 4 5.818 4.469 2.040 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.278 3.389 2.308 1.00 0.00 O HETATM 0 HG3 FGA A 4 4.333 5.934 2.602 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.960 6.576 2.499 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.742 6.646 4.767 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.342 5.004 4.640 1.00 0.00 H new HETATM 0 HA FGA A 4 3.538 5.967 5.203 1.00 0.00 H new HETATM 96 N MDH A 5 6.774 4.542 1.053 1.00 0.00 N HETATM 97 CM MDH A 5 7.480 5.824 0.772 1.00 0.00 C HETATM 98 CA MDH A 5 7.133 3.402 0.201 1.00 0.00 C HETATM 99 C MDH A 5 6.370 3.189 -1.120 1.00 0.00 C HETATM 100 O MDH A 5 6.985 2.790 -2.116 1.00 0.00 O HETATM 101 CB MDH A 5 8.120 2.537 0.515 1.00 0.00 C HETATM 102 CG MDH A 5 9.002 2.539 1.746 1.00 0.00 C HETATM 0 HM3 MDH A 5 8.554 5.683 0.897 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.272 6.137 -0.251 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.132 6.591 1.464 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.559 3.475 1.793 1.00 0.00 H new HETATM 0 HG2 MDH A 5 8.383 2.440 2.637 1.00 0.00 H new HETATM 0 HG1 MDH A 5 9.700 1.704 1.695 1.00 0.00 H new HETATM 0 HB MDH A 5 8.305 1.740 -0.205 1.00 0.00 H new TER 110 MDH A 5