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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACB A 1 3.370 2.425 -1.275 1.00 0.00 C HETATM 2 O ACB A 1 3.305 2.310 -0.028 1.00 0.00 O HETATM 3 OXT ACB A 1 2.770 1.636 -2.040 1.00 0.00 O HETATM 4 CA ACB A 1 4.207 3.567 -1.902 1.00 0.00 C HETATM 5 N ACB A 1 5.347 3.757 -0.960 1.00 0.00 N HETATM 6 CB ACB A 1 3.402 4.888 -2.188 1.00 0.00 C HETATM 7 CG ACB A 1 2.706 5.500 -0.935 1.00 0.00 C HETATM 8 C4 ACB A 1 4.285 6.003 -2.810 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.365 5.813 0.065 1.00 0.00 O HETATM 0 HXT ACB A 1 2.941 1.889 -2.971 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.638 4.561 -2.893 1.00 0.00 H new HETATM 0 HA ACB A 1 4.544 3.298 -2.903 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.097 6.248 -2.126 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.700 5.653 -3.755 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.679 6.891 -2.987 1.00 0.00 H new ATOM 16 N VAL A 2 1.369 5.667 -0.994 1.00 0.00 N ATOM 17 CA VAL A 2 0.541 6.218 0.116 1.00 0.00 C ATOM 18 C VAL A 2 0.046 5.078 1.031 1.00 0.00 C ATOM 19 O VAL A 2 -1.035 5.207 1.619 1.00 0.00 O ATOM 20 CB VAL A 2 -0.533 7.268 -0.359 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.038 8.234 -1.421 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.883 6.704 -0.867 1.00 0.00 C ATOM 0 HA VAL A 2 1.170 6.839 0.754 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.766 7.794 0.567 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.734 8.942 -1.722 1.00 0.00 H new ATOM 0 HG12 VAL A 2 0.884 8.777 -1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.367 7.665 -2.291 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.533 7.527 -1.163 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.706 6.054 -1.724 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.361 6.133 -0.071 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -4.118 0.818 -4.047 1.00 0.00 C HETATM 33 O1 1ZN A 3 -4.136 0.711 -2.607 1.00 0.00 O HETATM 34 C2 1ZN A 3 -4.340 -0.620 -2.055 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.817 -1.511 -3.243 1.00 0.00 C HETATM 36 C4 1ZN A 3 -6.082 -2.365 -3.036 1.00 0.00 C HETATM 37 C5 1ZN A 3 -7.353 -1.801 -3.202 1.00 0.00 C HETATM 38 C6 1ZN A 3 -8.495 -2.579 -3.026 1.00 0.00 C HETATM 39 C7 1ZN A 3 -8.376 -3.924 -2.689 1.00 0.00 C HETATM 40 C8 1ZN A 3 -7.117 -4.494 -2.523 1.00 0.00 C HETATM 41 C9 1ZN A 3 -5.973 -3.720 -2.702 1.00 0.00 C HETATM 42 C10 1ZN A 3 -3.013 -1.077 -1.358 1.00 0.00 C HETATM 43 C11 1ZN A 3 -1.927 -1.525 -2.364 1.00 0.00 C HETATM 44 C12 1ZN A 3 -2.390 0.027 -0.496 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.613 -0.074 0.610 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.243 -1.462 1.149 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.188 1.081 1.181 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.069 1.517 1.391 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.482 2.840 2.056 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.816 3.980 1.155 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.588 2.697 3.170 1.00 0.00 C HETATM 52 C19 1ZN A 3 1.194 1.873 4.420 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.170 4.084 3.576 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.470 5.101 3.565 1.00 0.00 O HETATM 0 H9 1ZN A 3 -9.270 -4.532 -2.555 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -9.482 -2.134 -3.152 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -7.449 -0.749 -3.470 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -4.988 -0.861 -4.102 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -4.000 -2.182 -3.508 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -5.101 -0.678 -1.277 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -3.311 0.204 -4.447 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.336 2.337 4.906 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.936 0.857 4.120 1.00 0.00 H new HETATM 0 H26 1ZN A 3 2.033 1.844 5.116 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.363 2.100 2.689 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.462 3.108 2.530 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.876 0.865 1.055 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.977 1.753 1.518 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -5.070 0.473 -4.449 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -2.151 -2.005 1.409 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -0.696 -2.015 0.385 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -0.619 -1.353 2.036 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -2.604 1.045 -0.821 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -2.299 -2.365 -2.951 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -1.683 -0.697 -3.029 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -1.032 -1.830 -1.822 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -3.318 -1.919 -0.737 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -4.988 -4.171 -2.581 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -7.026 -5.546 -2.253 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -3.959 1.858 -4.333 1.00 0.00 H new HETATM 82 N FGA A 4 3.428 4.063 4.057 1.00 0.00 N HETATM 83 CA FGA A 4 4.144 5.271 4.557 1.00 0.00 C HETATM 84 C FGA A 4 5.020 4.863 5.760 1.00 0.00 C HETATM 85 O FGA A 4 6.028 5.545 6.060 1.00 0.00 O HETATM 86 CB FGA A 4 4.974 5.892 3.397 1.00 0.00 C HETATM 87 CG FGA A 4 6.395 5.294 3.215 1.00 0.00 C HETATM 88 CD FGA A 4 6.834 4.979 1.754 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.842 5.912 0.942 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.116 5.989 3.645 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.455 4.373 3.795 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.421 5.766 2.466 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.067 6.964 3.570 1.00 0.00 H new HETATM 0 HA FGA A 4 3.443 6.033 4.897 1.00 0.00 H new HETATM 0 H FGA A 4 3.569 3.161 4.513 1.00 0.00 H new HETATM 96 N MDH A 5 7.206 3.713 1.365 1.00 0.00 N HETATM 97 CM MDH A 5 7.157 2.577 2.327 1.00 0.00 C HETATM 98 CA MDH A 5 7.605 3.383 -0.009 1.00 0.00 C HETATM 99 C MDH A 5 6.513 3.089 -1.056 1.00 0.00 C HETATM 100 O MDH A 5 6.736 2.258 -1.944 1.00 0.00 O HETATM 101 CB MDH A 5 8.896 3.248 -0.379 1.00 0.00 C HETATM 102 CG MDH A 5 10.134 3.418 0.479 1.00 0.00 C HETATM 0 HM3 MDH A 5 6.440 1.834 1.977 1.00 0.00 H new HETATM 0 HM2 MDH A 5 8.144 2.121 2.402 1.00 0.00 H new HETATM 0 HM1 MDH A 5 6.850 2.943 3.307 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.164 4.432 0.877 1.00 0.00 H new HETATM 0 HG2 MDH A 5 10.106 2.705 1.303 1.00 0.00 H new HETATM 0 HG1 MDH A 5 11.023 3.239 -0.126 1.00 0.00 H new HETATM 0 HB MDH A 5 9.070 2.985 -1.422 1.00 0.00 H new TER 110 MDH A 5