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 3.327 2.086 -2.005 1.00 0.00 C HETATM 2 O ACB A 1 2.228 2.200 -1.412 1.00 0.00 O HETATM 3 OXT ACB A 1 3.750 0.976 -2.397 1.00 0.00 O HETATM 4 CA ACB A 1 4.196 3.342 -2.264 1.00 0.00 C HETATM 5 N ACB A 1 5.101 3.423 -1.084 1.00 0.00 N HETATM 6 CB ACB A 1 3.376 4.661 -2.519 1.00 0.00 C HETATM 7 CG ACB A 1 2.861 5.356 -1.223 1.00 0.00 C HETATM 8 C4 ACB A 1 4.182 5.720 -3.316 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.636 5.637 -0.300 1.00 0.00 O HETATM 0 HXT ACB A 1 4.619 1.093 -2.835 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.521 4.311 -3.097 1.00 0.00 H new HETATM 0 HA ACB A 1 4.751 3.246 -3.197 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.081 5.987 -2.760 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.464 5.309 -4.285 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.569 6.609 -3.463 1.00 0.00 H new ATOM 16 N VAL A 2 1.551 5.674 -1.184 1.00 0.00 N ATOM 17 CA VAL A 2 0.874 6.288 -0.007 1.00 0.00 C ATOM 18 C VAL A 2 0.374 5.188 0.955 1.00 0.00 C ATOM 19 O VAL A 2 -0.745 5.299 1.470 1.00 0.00 O ATOM 20 CB VAL A 2 -0.149 7.423 -0.387 1.00 0.00 C ATOM 21 CG1 VAL A 2 -1.523 6.846 -0.796 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.367 8.545 0.658 1.00 0.00 C ATOM 0 HA VAL A 2 1.605 6.856 0.568 1.00 0.00 H new ATOM 0 HB VAL A 2 0.344 7.903 -1.232 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.199 7.662 -1.050 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.401 6.193 -1.660 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.939 6.275 0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.093 9.262 0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.740 8.111 1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.578 9.053 0.849 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -4.436 -1.401 -4.397 1.00 0.00 C HETATM 33 O1 1ZN A 3 -4.530 -1.468 -2.957 1.00 0.00 O HETATM 34 C2 1ZN A 3 -3.994 -0.336 -2.215 1.00 0.00 C HETATM 35 C3 1ZN A 3 -5.007 -0.057 -1.063 1.00 0.00 C HETATM 36 C4 1ZN A 3 -4.858 1.262 -0.281 1.00 0.00 C HETATM 37 C5 1ZN A 3 -4.931 1.271 1.117 1.00 0.00 C HETATM 38 C6 1ZN A 3 -4.801 2.467 1.820 1.00 0.00 C HETATM 39 C7 1ZN A 3 -4.600 3.660 1.133 1.00 0.00 C HETATM 40 C8 1ZN A 3 -4.528 3.662 -0.257 1.00 0.00 C HETATM 41 C9 1ZN A 3 -4.662 2.470 -0.963 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.535 -0.687 -1.763 1.00 0.00 C HETATM 43 C11 1ZN A 3 -1.553 -0.828 -2.949 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.941 0.367 -0.819 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.396 0.217 0.413 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.337 -1.180 1.047 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.935 1.332 1.031 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.334 1.700 1.292 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.789 2.970 2.031 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.185 4.140 1.197 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.868 2.721 3.154 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.470 1.726 4.271 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.386 4.060 3.760 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.705 5.089 3.725 1.00 0.00 O HETATM 0 H9 1ZN A 3 -4.499 4.595 1.684 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -4.857 2.468 2.909 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -5.090 0.338 1.658 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -6.011 -0.084 -1.486 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -4.939 -0.879 -0.350 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -3.897 0.583 -2.793 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -4.979 -0.527 -4.757 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.580 2.091 4.783 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.261 0.751 3.832 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.288 1.635 4.985 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.679 2.222 2.623 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.151 3.255 2.503 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.119 1.029 0.944 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.702 2.031 1.365 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -3.389 -1.324 -4.690 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -2.347 -1.576 1.150 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.751 -1.844 0.411 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.871 -1.114 2.030 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.960 1.390 -1.196 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -1.895 -1.623 -3.612 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -1.512 0.111 -3.501 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -0.560 -1.071 -2.572 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.641 -1.643 -1.250 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -4.614 2.476 -2.052 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -4.367 4.597 -0.793 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -4.869 -2.302 -4.832 1.00 0.00 H new HETATM 82 N FGA A 4 3.596 3.996 4.349 1.00 0.00 N HETATM 83 CA FGA A 4 4.221 5.131 5.085 1.00 0.00 C HETATM 84 C FGA A 4 4.471 4.691 6.543 1.00 0.00 C HETATM 85 O FGA A 4 3.597 4.037 7.158 1.00 0.00 O HETATM 86 CB FGA A 4 5.528 5.569 4.358 1.00 0.00 C HETATM 87 CG FGA A 4 5.418 5.690 2.816 1.00 0.00 C HETATM 88 CD FGA A 4 5.882 4.467 1.970 1.00 0.00 C HETATM 89 OE1 FGA A 4 5.324 3.382 2.170 1.00 0.00 O HETATM 0 HG3 FGA A 4 4.377 5.897 2.567 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.000 6.557 2.503 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.843 6.532 4.760 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.314 4.852 4.595 1.00 0.00 H new HETATM 0 HA FGA A 4 3.562 5.999 5.103 1.00 0.00 H new HETATM 96 N MDH A 5 6.876 4.575 1.025 1.00 0.00 N HETATM 97 CM MDH A 5 7.608 5.858 0.834 1.00 0.00 C HETATM 98 CA MDH A 5 7.257 3.471 0.135 1.00 0.00 C HETATM 99 C MDH A 5 6.434 3.238 -1.147 1.00 0.00 C HETATM 100 O MDH A 5 7.014 2.894 -2.183 1.00 0.00 O HETATM 101 CB MDH A 5 8.233 2.590 0.437 1.00 0.00 C HETATM 102 CG MDH A 5 9.112 2.562 1.670 1.00 0.00 C HETATM 0 HM3 MDH A 5 8.674 5.696 0.996 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.446 6.222 -0.181 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.240 6.596 1.547 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.679 3.491 1.734 1.00 0.00 H new HETATM 0 HG2 MDH A 5 8.489 2.455 2.558 1.00 0.00 H new HETATM 0 HG1 MDH A 5 9.801 1.720 1.607 1.00 0.00 H new HETATM 0 HB MDH A 5 8.411 1.803 -0.295 1.00 0.00 H new TER 110 MDH A 5