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 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.677 2.159 -1.440 1.00 0.00 C HETATM 2 O ACB A 1 3.137 1.302 -2.178 1.00 0.00 O HETATM 3 OXT ACB A 1 3.730 2.017 -0.197 1.00 0.00 O HETATM 4 CA ACB A 1 4.300 3.432 -2.065 1.00 0.00 C HETATM 5 N ACB A 1 5.344 3.857 -1.089 1.00 0.00 N HETATM 6 CB ACB A 1 3.265 4.565 -2.411 1.00 0.00 C HETATM 7 CG ACB A 1 2.593 5.223 -1.167 1.00 0.00 C HETATM 8 C4 ACB A 1 3.891 5.710 -3.251 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.269 5.596 -0.202 1.00 0.00 O HETATM 0 HXT ACB A 1 3.763 1.062 0.022 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.505 4.035 -2.985 1.00 0.00 H new HETATM 0 HA ACB A 1 4.722 3.217 -3.047 1.00 0.00 H new HETATM 0 H43 ACB A 1 4.710 6.165 -2.693 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.271 5.307 -4.190 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.132 6.464 -3.461 1.00 0.00 H new ATOM 16 N VAL A 2 1.264 5.445 -1.245 1.00 0.00 N ATOM 17 CA VAL A 2 0.463 6.102 -0.174 1.00 0.00 C ATOM 18 C VAL A 2 -0.024 5.051 0.848 1.00 0.00 C ATOM 19 O VAL A 2 -1.188 5.106 1.263 1.00 0.00 O ATOM 20 CB VAL A 2 -0.609 7.119 -0.719 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.681 6.416 -1.582 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.315 8.017 0.327 1.00 0.00 C ATOM 0 HA VAL A 2 1.109 6.772 0.394 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.001 7.795 -1.320 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.401 7.152 -1.938 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.203 5.934 -2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.196 5.665 -0.982 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.028 8.670 -0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.842 7.391 1.047 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.573 8.622 0.847 1.00 0.00 H new HETATM 32 C1 1ZN A 3 1.879 -3.004 1.976 1.00 0.00 C HETATM 33 O1 1ZN A 3 0.562 -3.408 2.408 1.00 0.00 O HETATM 34 C2 1ZN A 3 -0.446 -3.563 1.369 1.00 0.00 C HETATM 35 C3 1ZN A 3 -0.700 -5.096 1.240 1.00 0.00 C HETATM 36 C4 1ZN A 3 -2.016 -5.551 0.582 1.00 0.00 C HETATM 37 C5 1ZN A 3 -2.993 -6.216 1.334 1.00 0.00 C HETATM 38 C6 1ZN A 3 -4.178 -6.633 0.734 1.00 0.00 C HETATM 39 C7 1ZN A 3 -4.396 -6.391 -0.619 1.00 0.00 C HETATM 40 C8 1ZN A 3 -3.432 -5.732 -1.376 1.00 0.00 C HETATM 41 C9 1ZN A 3 -2.243 -5.318 -0.780 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.696 -2.702 1.757 1.00 0.00 C HETATM 43 C11 1ZN A 3 -2.410 -3.215 3.030 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.342 -1.232 2.011 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.429 -0.165 1.180 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.954 -0.362 -0.248 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.056 1.042 1.674 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.146 1.649 1.629 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.502 3.025 2.215 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.849 4.108 1.252 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.562 2.986 3.381 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.096 2.338 4.707 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.183 4.393 3.635 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.506 5.419 3.519 1.00 0.00 O HETATM 0 H9 1ZN A 3 -5.324 -6.719 -1.087 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -4.935 -7.149 1.324 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -2.825 -6.408 2.394 1.00 0.00 H new HETATM 0 H6 1ZN A 3 0.125 -5.526 0.672 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -0.658 -5.528 2.240 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -0.146 -3.197 0.387 1.00 0.00 H new HETATM 0 H3 1ZN A 3 2.278 -3.745 1.284 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.239 2.886 5.098 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.811 1.302 4.525 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.909 2.369 5.433 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.329 2.308 3.008 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.467 3.303 2.629 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.948 1.109 1.126 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.842 1.602 2.181 1.00 0.00 H new HETATM 0 H2 1ZN A 3 1.817 -2.037 1.476 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -1.311 -1.064 -0.779 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.969 -0.757 -0.211 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.956 0.595 -0.770 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -0.964 -1.012 3.009 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -2.749 -4.238 2.869 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -1.717 -3.190 3.871 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.267 -2.578 3.248 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.356 -2.792 0.895 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -1.485 -4.810 -1.377 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -3.607 -5.540 -2.435 1.00 0.00 H new HETATM 0 H1 1ZN A 3 2.537 -2.924 2.841 1.00 0.00 H new HETATM 82 N FGA A 4 3.434 4.390 4.133 1.00 0.00 N HETATM 83 CA FGA A 4 4.177 5.625 4.511 1.00 0.00 C HETATM 84 C FGA A 4 3.754 6.040 5.935 1.00 0.00 C HETATM 85 O FGA A 4 3.771 7.249 6.266 1.00 0.00 O HETATM 86 CB FGA A 4 5.706 5.359 4.396 1.00 0.00 C HETATM 87 CG FGA A 4 6.100 4.193 3.451 1.00 0.00 C HETATM 88 CD FGA A 4 6.454 4.576 1.983 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.937 5.598 1.514 1.00 0.00 O HETATM 0 HG3 FGA A 4 6.957 3.677 3.885 1.00 0.00 H new HETATM 0 HG2 FGA A 4 5.276 3.479 3.428 1.00 0.00 H new HETATM 0 HB3 FGA A 4 6.193 6.270 4.047 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.099 5.149 5.391 1.00 0.00 H new HETATM 0 HA FGA A 4 3.940 6.450 3.839 1.00 0.00 H new HETATM 96 N MDH A 5 7.306 3.813 1.219 1.00 0.00 N HETATM 97 CM MDH A 5 7.999 2.632 1.805 1.00 0.00 C HETATM 98 CA MDH A 5 7.631 4.132 -0.176 1.00 0.00 C HETATM 99 C MDH A 5 6.665 3.687 -1.291 1.00 0.00 C HETATM 100 O MDH A 5 7.125 3.192 -2.327 1.00 0.00 O HETATM 101 CB MDH A 5 8.722 4.846 -0.525 1.00 0.00 C HETATM 102 CG MDH A 5 9.780 5.434 0.385 1.00 0.00 C HETATM 0 HM3 MDH A 5 7.750 1.741 1.229 1.00 0.00 H new HETATM 0 HM2 MDH A 5 9.077 2.792 1.778 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.678 2.497 2.838 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.316 6.138 1.076 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.259 4.634 0.950 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.528 5.953 -0.214 1.00 0.00 H new HETATM 0 HB MDH A 5 8.858 5.021 -1.592 1.00 0.00 H new TER 110 MDH A 5