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 3.286 2.210 -2.126 1.00 0.00 C HETATM 2 O ACB A 1 2.253 2.281 -1.419 1.00 0.00 O HETATM 3 OXT ACB A 1 3.616 1.149 -2.702 1.00 0.00 O HETATM 4 CA ACB A 1 4.187 3.457 -2.302 1.00 0.00 C HETATM 5 N ACB A 1 5.056 3.467 -1.092 1.00 0.00 N HETATM 6 CB ACB A 1 3.403 4.804 -2.523 1.00 0.00 C HETATM 7 CG ACB A 1 2.866 5.457 -1.214 1.00 0.00 C HETATM 8 C4 ACB A 1 4.254 5.877 -3.251 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.643 5.791 -0.309 1.00 0.00 O HETATM 0 HXT ACB A 1 4.445 1.293 -3.203 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.557 4.497 -3.138 1.00 0.00 H new HETATM 0 HA ACB A 1 4.768 3.390 -3.222 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.142 6.100 -2.659 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.555 5.501 -4.229 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.664 6.785 -3.377 1.00 0.00 H new ATOM 16 N VAL A 2 1.539 5.682 -1.139 1.00 0.00 N ATOM 17 CA VAL A 2 0.850 6.245 0.056 1.00 0.00 C ATOM 18 C VAL A 2 0.410 5.109 1.004 1.00 0.00 C ATOM 19 O VAL A 2 -0.680 5.197 1.584 1.00 0.00 O ATOM 20 CB VAL A 2 -0.228 7.340 -0.293 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.425 8.695 -0.652 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.264 6.977 -1.385 1.00 0.00 C ATOM 0 HA VAL A 2 1.563 6.835 0.632 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.795 7.409 0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.352 9.423 -0.886 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.013 9.051 0.194 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.075 8.568 -1.517 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.948 7.813 -1.530 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.747 6.764 -2.321 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.828 6.098 -1.074 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -5.167 -2.105 -3.712 1.00 0.00 C HETATM 33 O1 1ZN A 3 -3.859 -1.561 -3.434 1.00 0.00 O HETATM 34 C2 1ZN A 3 -3.693 -0.880 -2.158 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.868 -1.366 -1.255 1.00 0.00 C HETATM 36 C4 1ZN A 3 -5.997 -0.363 -0.950 1.00 0.00 C HETATM 37 C5 1ZN A 3 -5.761 0.741 -0.121 1.00 0.00 C HETATM 38 C6 1ZN A 3 -6.786 1.642 0.159 1.00 0.00 C HETATM 39 C7 1ZN A 3 -8.052 1.447 -0.386 1.00 0.00 C HETATM 40 C8 1ZN A 3 -8.298 0.352 -1.210 1.00 0.00 C HETATM 41 C9 1ZN A 3 -7.275 -0.550 -1.492 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.255 -1.184 -1.617 1.00 0.00 C HETATM 43 C11 1ZN A 3 -1.209 -1.354 -2.744 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.729 -0.083 -0.688 1.00 0.00 C HETATM 45 C13 1ZN A 3 -0.952 -0.182 0.417 1.00 0.00 C HETATM 46 C14 1ZN A 3 -0.496 -1.567 0.899 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.626 0.968 1.058 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.578 1.558 1.194 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.885 2.852 1.966 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.237 4.058 1.164 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.910 2.679 3.151 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.489 1.701 4.276 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.346 4.053 3.741 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.588 5.027 3.733 1.00 0.00 O HETATM 0 H9 1ZN A 3 -8.853 2.153 -0.167 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -6.597 2.500 0.805 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -4.771 0.896 0.307 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -5.315 -2.241 -1.727 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -4.447 -1.697 -0.305 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -3.750 0.207 -2.212 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -5.426 -2.839 -2.949 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.559 2.046 4.729 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.341 0.706 3.857 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.270 1.662 5.036 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.767 2.198 2.679 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.102 3.056 2.381 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.421 1.068 0.707 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.458 1.490 1.531 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -5.904 -1.302 -3.707 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.369 -2.178 1.130 1.00 0.00 H new HETATM 0 H18 1ZN A 3 0.088 -2.050 0.116 1.00 0.00 H new HETATM 0 H17 1ZN A 3 0.117 -1.457 1.794 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.025 0.931 -0.957 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -1.501 -2.182 -3.390 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -1.155 -0.437 -3.331 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -0.233 -1.563 -2.306 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.373 -2.120 -1.071 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -7.470 -1.406 -2.138 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -9.291 0.201 -1.634 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -5.161 -2.586 -4.690 1.00 0.00 H new HETATM 82 N FGA A 4 3.583 4.087 4.272 1.00 0.00 N HETATM 83 CA FGA A 4 4.148 5.265 4.987 1.00 0.00 C HETATM 84 C FGA A 4 4.257 4.921 6.488 1.00 0.00 C HETATM 85 O FGA A 4 5.244 4.274 6.912 1.00 0.00 O HETATM 86 CB FGA A 4 5.522 5.652 4.358 1.00 0.00 C HETATM 87 CG FGA A 4 5.539 5.755 2.811 1.00 0.00 C HETATM 88 CD FGA A 4 5.894 4.466 2.011 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.254 3.437 2.258 1.00 0.00 O HETATM 0 HG3 FGA A 4 4.556 6.094 2.485 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.252 6.531 2.533 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.835 6.610 4.773 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.264 4.914 4.664 1.00 0.00 H new HETATM 0 HA FGA A 4 3.498 6.134 4.886 1.00 0.00 H new HETATM 96 N MDH A 5 6.881 4.458 1.052 1.00 0.00 N HETATM 97 CM MDH A 5 7.685 5.681 0.778 1.00 0.00 C HETATM 98 CA MDH A 5 7.160 3.293 0.204 1.00 0.00 C HETATM 99 C MDH A 5 6.359 3.120 -1.101 1.00 0.00 C HETATM 100 O MDH A 5 6.926 2.676 -2.106 1.00 0.00 O HETATM 101 CB MDH A 5 8.138 2.404 0.476 1.00 0.00 C HETATM 102 CG MDH A 5 9.088 2.401 1.656 1.00 0.00 C HETATM 0 HM3 MDH A 5 8.743 5.459 0.914 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.511 6.008 -0.247 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.389 6.473 1.467 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.672 3.321 1.655 1.00 0.00 H new HETATM 0 HG2 MDH A 5 8.517 2.334 2.582 1.00 0.00 H new HETATM 0 HG1 MDH A 5 9.759 1.545 1.581 1.00 0.00 H new HETATM 0 HB MDH A 5 8.259 1.590 -0.239 1.00 0.00 H new TER 110 MDH A 5