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 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= 0.0203 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.538 2.057 -1.328 1.00 0.00 C HETATM 2 O ACB A 1 2.890 1.288 -2.077 1.00 0.00 O HETATM 3 OXT ACB A 1 3.597 1.874 -0.092 1.00 0.00 O HETATM 4 CA ACB A 1 4.291 3.267 -1.933 1.00 0.00 C HETATM 5 N ACB A 1 5.412 3.523 -0.984 1.00 0.00 N HETATM 6 CB ACB A 1 3.391 4.531 -2.198 1.00 0.00 C HETATM 7 CG ACB A 1 2.818 5.194 -0.909 1.00 0.00 C HETATM 8 C4 ACB A 1 4.136 5.638 -2.989 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.523 5.350 0.095 1.00 0.00 O HETATM 0 HXT ACB A 1 3.525 0.916 0.101 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.566 4.126 -2.783 1.00 0.00 H new HETATM 0 HA ACB A 1 4.649 3.041 -2.937 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.011 5.962 -2.425 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.453 5.245 -3.955 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.469 6.486 -3.144 1.00 0.00 H new HETATM 0 H ACB A 1 5.524 2.937 -0.157 1.00 0.00 H new ATOM 16 N VAL A 2 1.547 5.642 -0.974 1.00 0.00 N ATOM 17 CA VAL A 2 0.827 6.273 0.167 1.00 0.00 C ATOM 18 C VAL A 2 0.155 5.190 1.039 1.00 0.00 C ATOM 19 O VAL A 2 -0.988 5.384 1.469 1.00 0.00 O ATOM 20 CB VAL A 2 -0.059 7.507 -0.249 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.785 8.791 -0.413 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.956 7.332 -1.499 1.00 0.00 C ATOM 0 HA VAL A 2 1.552 6.754 0.823 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.746 7.592 0.593 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.136 9.619 -0.700 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.277 9.026 0.531 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.538 8.635 -1.185 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.514 8.251 -1.678 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.333 7.111 -2.366 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.653 6.511 -1.334 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -3.269 -5.421 0.892 1.00 0.00 C HETATM 33 O1 1ZN A 3 -3.844 -4.224 1.460 1.00 0.00 O HETATM 34 C2 1ZN A 3 -2.910 -3.193 1.888 1.00 0.00 C HETATM 35 C3 1ZN A 3 -1.688 -3.946 2.499 1.00 0.00 C HETATM 36 C4 1ZN A 3 -1.922 -4.764 3.783 1.00 0.00 C HETATM 37 C5 1ZN A 3 -1.502 -6.097 3.862 1.00 0.00 C HETATM 38 C6 1ZN A 3 -1.724 -6.837 5.022 1.00 0.00 C HETATM 39 C7 1ZN A 3 -2.366 -6.250 6.109 1.00 0.00 C HETATM 40 C8 1ZN A 3 -2.787 -4.925 6.040 1.00 0.00 C HETATM 41 C9 1ZN A 3 -2.571 -4.185 4.881 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.593 -2.272 0.662 1.00 0.00 C HETATM 43 C11 1ZN A 3 -3.815 -2.055 -0.262 1.00 0.00 C HETATM 44 C12 1ZN A 3 -2.103 -0.880 1.079 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.472 0.070 0.347 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.177 -0.191 -1.137 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.149 1.229 0.973 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.032 1.620 1.490 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.339 2.966 2.166 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.850 4.065 1.299 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.221 2.858 3.469 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.533 2.237 4.709 1.00 0.00 C HETATM 53 C20 1ZN A 3 1.885 4.221 3.823 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.240 5.274 3.811 1.00 0.00 O HETATM 0 H9 1ZN A 3 -2.539 -6.829 7.016 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -1.395 -7.875 5.078 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -0.999 -6.558 3.012 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -1.295 -4.620 1.738 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -0.910 -3.211 2.706 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -3.294 -2.519 2.654 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -2.688 -5.161 0.007 1.00 0.00 H new HETATM 0 H28 1ZN A 3 -0.335 2.837 4.982 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.213 1.221 4.477 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.236 2.215 5.542 1.00 0.00 H new HETATM 0 H25 1ZN A 3 1.990 2.134 3.199 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.671 3.263 2.447 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.855 0.908 1.422 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.962 1.948 1.072 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -2.619 -5.896 1.626 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.540 -1.070 -1.232 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.113 -0.362 -1.669 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.669 0.674 -1.565 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.290 -0.615 2.120 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -4.154 -3.016 -0.649 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -4.621 -1.587 0.304 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -3.533 -1.409 -1.093 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -1.808 -2.808 0.128 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -2.909 -3.150 4.828 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -3.286 -4.467 6.894 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -4.066 -6.110 0.613 1.00 0.00 H new HETATM 82 N FGA A 4 3.196 4.164 4.125 1.00 0.00 N HETATM 83 CA FGA A 4 4.030 5.361 4.429 1.00 0.00 C HETATM 84 C FGA A 4 4.729 5.146 5.787 1.00 0.00 C HETATM 85 O FGA A 4 5.065 6.134 6.482 1.00 0.00 O HETATM 86 CB FGA A 4 5.040 5.591 3.267 1.00 0.00 C HETATM 87 CG FGA A 4 6.312 4.703 3.321 1.00 0.00 C HETATM 88 CD FGA A 4 6.720 3.989 1.997 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.488 2.777 1.902 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.147 5.324 3.645 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.164 3.942 4.087 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.530 5.412 2.321 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.345 6.638 3.272 1.00 0.00 H new HETATM 0 HA FGA A 4 3.417 6.259 4.508 1.00 0.00 H new HETATM 96 N MDH A 5 7.318 4.668 0.961 1.00 0.00 N HETATM 97 CM MDH A 5 7.499 6.146 1.026 1.00 0.00 C HETATM 98 CA MDH A 5 7.737 4.015 -0.285 1.00 0.00 C HETATM 99 C MDH A 5 6.683 3.738 -1.374 1.00 0.00 C HETATM 100 O MDH A 5 7.031 3.720 -2.561 1.00 0.00 O HETATM 101 CB MDH A 5 9.011 3.636 -0.517 1.00 0.00 C HETATM 102 CG MDH A 5 10.208 3.786 0.397 1.00 0.00 C HETATM 0 HM3 MDH A 5 8.554 6.389 0.901 1.00 0.00 H new HETATM 0 HM2 MDH A 5 6.921 6.619 0.232 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.154 6.513 1.993 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.370 4.842 0.614 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.025 3.248 1.327 1.00 0.00 H new HETATM 0 HG1 MDH A 5 11.092 3.377 -0.091 1.00 0.00 H new HETATM 0 HB MDH A 5 9.201 3.164 -1.481 1.00 0.00 H new TER 110 MDH A 5