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 30:sc= -0.102 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.650 2.341 -2.382 1.00 0.00 C HETATM 2 O ACB A 1 3.316 1.638 -3.365 1.00 0.00 O HETATM 3 OXT ACB A 1 3.398 1.989 -1.208 1.00 0.00 O HETATM 4 CA ACB A 1 4.395 3.679 -2.609 1.00 0.00 C HETATM 5 N ACB A 1 5.214 3.867 -1.378 1.00 0.00 N HETATM 6 CB ACB A 1 3.459 4.901 -2.934 1.00 0.00 C HETATM 7 CG ACB A 1 3.019 5.724 -1.686 1.00 0.00 C HETATM 8 C4 ACB A 1 4.102 5.897 -3.934 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.735 6.622 -1.227 1.00 0.00 O HETATM 0 HXT ACB A 1 3.386 1.010 -1.155 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.581 4.426 -3.372 1.00 0.00 H new HETATM 0 HA ACB A 1 5.012 3.634 -3.506 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.028 6.288 -3.513 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.318 5.383 -4.871 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.412 6.720 -4.122 1.00 0.00 H new ATOM 16 N VAL A 2 1.816 5.421 -1.154 1.00 0.00 N ATOM 17 CA VAL A 2 1.242 6.081 0.052 1.00 0.00 C ATOM 18 C VAL A 2 0.637 5.019 0.998 1.00 0.00 C ATOM 19 O VAL A 2 -0.537 5.132 1.364 1.00 0.00 O ATOM 20 CB VAL A 2 0.349 7.337 -0.270 1.00 0.00 C ATOM 21 CG1 VAL A 2 -0.945 6.947 -1.019 1.00 0.00 C ATOM 22 CG2 VAL A 2 -0.019 8.256 0.922 1.00 0.00 C ATOM 0 HA VAL A 2 2.048 6.548 0.617 1.00 0.00 H new ATOM 0 HB VAL A 2 1.008 7.930 -0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.532 7.843 -1.222 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.688 6.461 -1.960 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.529 6.262 -0.404 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -0.635 9.082 0.568 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.573 7.683 1.666 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.892 8.650 1.373 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -4.048 1.253 -2.319 1.00 0.00 C HETATM 33 O1 1ZN A 3 -3.821 -0.131 -2.659 1.00 0.00 O HETATM 34 C2 1ZN A 3 -2.458 -0.504 -3.010 1.00 0.00 C HETATM 35 C3 1ZN A 3 -1.815 0.765 -3.651 1.00 0.00 C HETATM 36 C4 1ZN A 3 -1.401 0.685 -5.132 1.00 0.00 C HETATM 37 C5 1ZN A 3 -0.417 -0.221 -5.546 1.00 0.00 C HETATM 38 C6 1ZN A 3 -0.049 -0.295 -6.887 1.00 0.00 C HETATM 39 C7 1ZN A 3 -0.661 0.533 -7.823 1.00 0.00 C HETATM 40 C8 1ZN A 3 -1.642 1.436 -7.423 1.00 0.00 C HETATM 41 C9 1ZN A 3 -2.016 1.508 -6.083 1.00 0.00 C HETATM 42 C10 1ZN A 3 -1.746 -1.047 -1.725 1.00 0.00 C HETATM 43 C11 1ZN A 3 -0.490 -1.892 -2.043 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.297 0.073 -0.778 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.065 0.034 0.556 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.277 -1.279 1.323 1.00 0.00 C HETATM 47 C15 1ZN A 3 -0.665 1.183 1.155 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.573 1.565 1.526 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.955 2.873 2.240 1.00 0.00 C HETATM 50 N1 1ZN A 3 1.430 4.001 1.389 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.918 2.686 3.474 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.330 1.925 4.687 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.554 4.038 3.919 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.946 5.105 3.791 1.00 0.00 O HETATM 0 H9 1ZN A 3 -0.371 0.474 -8.872 1.00 0.00 H new HETATM 0 H8 1ZN A 3 0.718 -1.001 -7.203 1.00 0.00 H new HETATM 0 H7 1ZN A 3 0.063 -0.872 -4.815 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -2.520 1.589 -3.544 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -0.931 1.024 -3.069 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -2.380 -1.312 -3.737 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -3.437 1.521 -1.457 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.458 2.459 5.064 1.00 0.00 H new HETATM 0 H27 1ZN A 3 1.036 0.922 4.379 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.082 1.858 5.473 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.696 2.026 3.092 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.026 3.179 2.603 1.00 0.00 H new HETATM 0 H21 1ZN A 3 1.387 0.877 1.297 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.458 1.900 1.367 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -3.778 1.885 -3.165 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -2.315 -1.596 1.223 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.622 -2.049 0.915 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.045 -1.126 2.377 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.142 1.044 -1.248 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -0.774 -2.750 -2.652 1.00 0.00 H new HETATM 0 H14 1ZN A 3 0.230 -1.282 -2.588 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -0.041 -2.240 -1.113 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.505 -1.667 -1.248 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -2.791 2.209 -5.773 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -2.117 2.086 -8.158 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -5.101 1.400 -2.078 1.00 0.00 H new HETATM 82 N FGA A 4 3.714 3.932 4.596 1.00 0.00 N HETATM 83 CA FGA A 4 4.432 5.090 5.200 1.00 0.00 C HETATM 84 C FGA A 4 5.190 4.601 6.451 1.00 0.00 C HETATM 85 O FGA A 4 5.647 3.435 6.492 1.00 0.00 O HETATM 86 CB FGA A 4 5.376 5.722 4.135 1.00 0.00 C HETATM 87 CG FGA A 4 4.820 5.720 2.686 1.00 0.00 C HETATM 88 CD FGA A 4 5.754 5.157 1.574 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.223 5.958 0.756 1.00 0.00 O HETATM 0 HG3 FGA A 4 3.896 5.142 2.678 1.00 0.00 H new HETATM 0 HG2 FGA A 4 4.557 6.744 2.422 1.00 0.00 H new HETATM 0 HB3 FGA A 4 5.590 6.751 4.425 1.00 0.00 H new HETATM 0 HB2 FGA A 4 6.324 5.184 4.146 1.00 0.00 H new HETATM 0 HA FGA A 4 3.736 5.868 5.514 1.00 0.00 H new HETATM 0 H FGA A 4 3.783 3.009 5.025 1.00 0.00 H new HETATM 96 N MDH A 5 6.054 3.817 1.486 1.00 0.00 N HETATM 97 CM MDH A 5 5.561 2.860 2.514 1.00 0.00 C HETATM 98 CA MDH A 5 6.839 3.245 0.386 1.00 0.00 C HETATM 99 C MDH A 5 6.148 2.986 -0.967 1.00 0.00 C HETATM 100 O MDH A 5 6.465 1.991 -1.628 1.00 0.00 O HETATM 101 CB MDH A 5 8.158 2.978 0.491 1.00 0.00 C HETATM 102 CG MDH A 5 9.056 3.183 1.693 1.00 0.00 C HETATM 0 HM3 MDH A 5 4.917 2.118 2.042 1.00 0.00 H new HETATM 0 HM2 MDH A 5 6.409 2.359 2.981 1.00 0.00 H new HETATM 0 HM1 MDH A 5 4.996 3.401 3.273 1.00 0.00 H new HETATM 0 HG3 MDH A 5 9.062 4.238 1.967 1.00 0.00 H new HETATM 0 HG2 MDH A 5 8.684 2.592 2.530 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.070 2.866 1.448 1.00 0.00 H new HETATM 0 HB MDH A 5 8.635 2.564 -0.398 1.00 0.00 H new TER 110 MDH A 5