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 100:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.304 2.359 -1.594 1.00 0.00 C HETATM 2 O ACB A 1 2.803 1.624 -2.477 1.00 0.00 O HETATM 3 OXT ACB A 1 3.082 2.167 -0.377 1.00 0.00 O HETATM 4 CA ACB A 1 4.223 3.537 -2.001 1.00 0.00 C HETATM 5 N ACB A 1 5.288 3.560 -0.959 1.00 0.00 N HETATM 6 CB ACB A 1 3.482 4.914 -2.175 1.00 0.00 C HETATM 7 CG ACB A 1 2.788 5.438 -0.882 1.00 0.00 C HETATM 8 C4 ACB A 1 4.425 6.040 -2.676 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.441 5.622 0.153 1.00 0.00 O HETATM 0 HXT ACB A 1 3.841 1.693 0.023 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.718 4.689 -2.920 1.00 0.00 H new HETATM 0 HA ACB A 1 4.633 3.385 -2.999 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.233 6.184 -1.959 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.843 5.761 -3.643 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.862 6.968 -2.778 1.00 0.00 H new ATOM 16 N VAL A 2 1.473 5.720 -0.964 1.00 0.00 N ATOM 17 CA VAL A 2 0.654 6.223 0.175 1.00 0.00 C ATOM 18 C VAL A 2 0.099 5.040 0.997 1.00 0.00 C ATOM 19 O VAL A 2 -1.061 5.093 1.425 1.00 0.00 O ATOM 20 CB VAL A 2 -0.367 7.352 -0.230 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.530 6.796 -1.082 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.952 8.209 0.920 1.00 0.00 C ATOM 0 HA VAL A 2 1.299 6.768 0.864 1.00 0.00 H new ATOM 0 HB VAL A 2 0.258 8.030 -0.811 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.212 7.606 -1.340 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.132 6.351 -1.994 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.067 6.037 -0.513 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.640 8.948 0.509 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.486 7.565 1.618 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.142 8.718 1.443 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -0.952 -6.154 2.617 1.00 0.00 C HETATM 33 O1 1ZN A 3 -1.162 -5.213 1.541 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.561 -3.897 1.699 1.00 0.00 C HETATM 35 C3 1ZN A 3 0.932 -4.052 1.275 1.00 0.00 C HETATM 36 C4 1ZN A 3 1.840 -4.924 2.163 1.00 0.00 C HETATM 37 C5 1ZN A 3 2.475 -6.055 1.635 1.00 0.00 C HETATM 38 C6 1ZN A 3 3.296 -6.840 2.441 1.00 0.00 C HETATM 39 C7 1ZN A 3 3.488 -6.502 3.778 1.00 0.00 C HETATM 40 C8 1ZN A 3 2.862 -5.380 4.312 1.00 0.00 C HETATM 41 C9 1ZN A 3 2.040 -4.593 3.509 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.397 -2.868 0.864 1.00 0.00 C HETATM 43 C11 1ZN A 3 -2.923 -3.089 0.985 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.126 -1.416 1.278 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.215 -0.277 0.549 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.627 -0.357 -0.927 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.924 0.890 1.176 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.270 1.485 1.362 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.528 2.824 2.072 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.908 3.986 1.220 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.496 2.731 3.313 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.936 2.008 4.562 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.078 4.126 3.688 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.383 5.145 3.643 1.00 0.00 O HETATM 0 H9 1ZN A 3 4.130 -7.118 4.408 1.00 0.00 H new HETATM 0 H8 1ZN A 3 3.788 -7.719 2.025 1.00 0.00 H new HETATM 0 H7 1ZN A 3 2.326 -6.322 0.589 1.00 0.00 H new HETATM 0 H6 1ZN A 3 0.953 -4.464 0.266 1.00 0.00 H new HETATM 0 H5 1ZN A 3 1.371 -3.056 1.222 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -0.573 -3.510 2.718 1.00 0.00 H new HETATM 0 H3 1ZN A 3 0.116 -6.329 2.744 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.045 2.527 4.914 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.679 0.981 4.303 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.689 2.006 5.350 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.299 2.081 2.966 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.480 3.040 2.426 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.143 0.964 0.969 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.780 1.423 1.589 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -1.365 -5.749 3.541 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.909 -0.970 -1.472 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.618 -0.804 -1.004 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.647 0.646 -1.354 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -0.815 -1.280 2.314 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -3.175 -4.087 0.628 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -3.223 -2.990 2.028 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.447 -2.346 0.384 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.075 -3.039 -0.163 1.00 0.00 H new HETATM 0 H11 1ZN A 3 1.550 -3.715 3.930 1.00 0.00 H new HETATM 0 H10 1ZN A 3 3.015 -5.117 5.359 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -1.449 -7.095 2.380 1.00 0.00 H new HETATM 82 N FGA A 4 3.351 4.121 4.130 1.00 0.00 N HETATM 83 CA FGA A 4 4.097 5.350 4.520 1.00 0.00 C HETATM 84 C FGA A 4 5.005 5.015 5.722 1.00 0.00 C HETATM 85 O FGA A 4 5.532 3.882 5.811 1.00 0.00 O HETATM 86 CB FGA A 4 4.899 5.874 3.294 1.00 0.00 C HETATM 87 CG FGA A 4 6.334 5.298 3.157 1.00 0.00 C HETATM 88 CD FGA A 4 6.540 4.197 2.074 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.927 3.132 2.213 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.013 6.122 2.939 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.630 4.887 4.122 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.341 5.641 2.387 1.00 0.00 H new HETATM 0 HB2 FGA A 4 4.964 6.960 3.358 1.00 0.00 H new HETATM 0 HA FGA A 4 3.417 6.145 4.825 1.00 0.00 H new HETATM 0 H FGA A 4 3.495 3.252 4.645 1.00 0.00 H new HETATM 96 N MDH A 5 7.373 4.387 0.995 1.00 0.00 N HETATM 97 CM MDH A 5 8.186 5.628 0.873 1.00 0.00 C HETATM 98 CA MDH A 5 7.582 3.368 -0.041 1.00 0.00 C HETATM 99 C MDH A 5 6.579 3.268 -1.207 1.00 0.00 C HETATM 100 O MDH A 5 6.985 2.926 -2.324 1.00 0.00 O HETATM 101 CB MDH A 5 8.576 2.457 0.025 1.00 0.00 C HETATM 102 CG MDH A 5 9.632 2.307 1.100 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.245 5.374 0.912 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.965 6.116 -0.076 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.944 6.304 1.694 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.221 3.222 1.162 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.150 2.120 2.060 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.286 1.471 0.853 1.00 0.00 H new HETATM 0 HB MDH A 5 8.624 1.742 -0.796 1.00 0.00 H new TER 110 MDH A 5