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 3.299 2.329 -1.409 1.00 0.00 C HETATM 2 O ACB A 1 3.288 2.040 -0.189 1.00 0.00 O HETATM 3 OXT ACB A 1 2.586 1.715 -2.235 1.00 0.00 O HETATM 4 CA ACB A 1 4.210 3.470 -1.923 1.00 0.00 C HETATM 5 N ACB A 1 5.315 3.547 -0.926 1.00 0.00 N HETATM 6 CB ACB A 1 3.474 4.842 -2.152 1.00 0.00 C HETATM 7 CG ACB A 1 2.789 5.423 -0.879 1.00 0.00 C HETATM 8 C4 ACB A 1 4.418 5.942 -2.705 1.00 0.00 C HETATM 9 OD2 ACB A 1 3.451 5.673 0.137 1.00 0.00 O HETATM 0 HXT ACB A 1 2.732 2.084 -3.131 1.00 0.00 H new HETATM 0 HB3 ACB A 1 2.706 4.589 -2.883 1.00 0.00 H new HETATM 0 HA ACB A 1 4.579 3.252 -2.925 1.00 0.00 H new HETATM 0 H43 ACB A 1 5.231 6.113 -1.999 1.00 0.00 H new HETATM 0 H42 ACB A 1 4.830 5.621 -3.662 1.00 0.00 H new HETATM 0 H41 ACB A 1 3.857 6.866 -2.844 1.00 0.00 H new ATOM 16 N VAL A 2 1.466 5.672 -0.953 1.00 0.00 N ATOM 17 CA VAL A 2 0.654 6.233 0.164 1.00 0.00 C ATOM 18 C VAL A 2 0.091 5.093 1.040 1.00 0.00 C ATOM 19 O VAL A 2 -1.020 5.234 1.567 1.00 0.00 O ATOM 20 CB VAL A 2 -0.361 7.349 -0.290 1.00 0.00 C ATOM 21 CG1 VAL A 2 0.361 8.557 -0.928 1.00 0.00 C ATOM 22 CG2 VAL A 2 -1.516 6.905 -1.221 1.00 0.00 C ATOM 0 HA VAL A 2 1.306 6.804 0.825 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.835 7.626 0.652 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.374 9.304 -1.227 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.048 8.994 -0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.919 8.226 -1.804 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.142 7.765 -1.460 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.103 6.490 -2.141 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.117 6.147 -0.719 1.00 0.00 H new HETATM 32 C1 1ZN A 3 -2.945 -4.920 -1.335 1.00 0.00 C HETATM 33 O1 1ZN A 3 -3.596 -4.015 -0.417 1.00 0.00 O HETATM 34 C2 1ZN A 3 -3.041 -2.672 -0.324 1.00 0.00 C HETATM 35 C3 1ZN A 3 -4.263 -1.709 -0.222 1.00 0.00 C HETATM 36 C4 1ZN A 3 -4.471 -0.674 -1.343 1.00 0.00 C HETATM 37 C5 1ZN A 3 -4.650 0.681 -1.034 1.00 0.00 C HETATM 38 C6 1ZN A 3 -4.847 1.614 -2.049 1.00 0.00 C HETATM 39 C7 1ZN A 3 -4.869 1.201 -3.378 1.00 0.00 C HETATM 40 C8 1ZN A 3 -4.692 -0.142 -3.697 1.00 0.00 C HETATM 41 C9 1ZN A 3 -4.499 -1.078 -2.684 1.00 0.00 C HETATM 42 C10 1ZN A 3 -2.049 -2.632 0.890 1.00 0.00 C HETATM 43 C11 1ZN A 3 -0.741 -3.413 0.620 1.00 0.00 C HETATM 44 C12 1ZN A 3 -1.634 -1.209 1.294 1.00 0.00 C HETATM 45 C13 1ZN A 3 -1.451 -0.122 0.505 1.00 0.00 C HETATM 46 C14 1ZN A 3 -1.640 -0.232 -1.017 1.00 0.00 C HETATM 47 C15 1ZN A 3 -1.104 1.038 1.116 1.00 0.00 C HETATM 48 C16 1ZN A 3 0.120 1.508 1.423 1.00 0.00 C HETATM 49 C17 1ZN A 3 0.447 2.854 2.092 1.00 0.00 C HETATM 50 N1 1ZN A 3 0.836 3.983 1.200 1.00 0.00 N HETATM 51 C18 1ZN A 3 1.452 2.756 3.302 1.00 0.00 C HETATM 52 C19 1ZN A 3 0.928 2.038 4.568 1.00 0.00 C HETATM 53 C20 1ZN A 3 2.053 4.148 3.658 1.00 0.00 C HETATM 54 O3 1ZN A 3 1.375 5.178 3.589 1.00 0.00 O HETATM 0 H9 1ZN A 3 -5.025 1.932 -4.171 1.00 0.00 H new HETATM 0 H8 1ZN A 3 -4.984 2.667 -1.803 1.00 0.00 H new HETATM 0 H7 1ZN A 3 -4.635 1.006 0.006 1.00 0.00 H new HETATM 0 H6 1ZN A 3 -5.164 -2.320 -0.162 1.00 0.00 H new HETATM 0 H5 1ZN A 3 -4.182 -1.167 0.720 1.00 0.00 H new HETATM 0 H4 1ZN A 3 -2.450 -2.362 -1.186 1.00 0.00 H new HETATM 0 H3 1ZN A 3 -2.990 -4.510 -2.344 1.00 0.00 H new HETATM 0 H28 1ZN A 3 0.051 2.563 4.947 1.00 0.00 H new HETATM 0 H27 1ZN A 3 0.657 1.012 4.319 1.00 0.00 H new HETATM 0 H26 1ZN A 3 1.706 2.032 5.331 1.00 0.00 H new HETATM 0 H25 1ZN A 3 2.239 2.100 2.930 1.00 0.00 H new HETATM 0 H22 1ZN A 3 -0.540 3.113 2.474 1.00 0.00 H new HETATM 0 H21 1ZN A 3 0.966 0.869 1.172 1.00 0.00 H new HETATM 0 H20 1ZN A 3 -1.936 1.683 1.399 1.00 0.00 H new HETATM 0 H2 1ZN A 3 -1.903 -5.049 -1.042 1.00 0.00 H new HETATM 0 H19 1ZN A 3 -0.942 -0.967 -1.418 1.00 0.00 H new HETATM 0 H18 1ZN A 3 -2.661 -0.545 -1.235 1.00 0.00 H new HETATM 0 H17 1ZN A 3 -1.451 0.737 -1.478 1.00 0.00 H new HETATM 0 H16 1ZN A 3 -1.464 -1.052 2.359 1.00 0.00 H new HETATM 0 H15 1ZN A 3 -0.976 -4.458 0.417 1.00 0.00 H new HETATM 0 H14 1ZN A 3 -0.231 -2.982 -0.241 1.00 0.00 H new HETATM 0 H13 1ZN A 3 -0.093 -3.351 1.494 1.00 0.00 H new HETATM 0 H12 1ZN A 3 -2.617 -3.097 1.696 1.00 0.00 H new HETATM 0 H11 1ZN A 3 -4.369 -2.130 -2.936 1.00 0.00 H new HETATM 0 H10 1ZN A 3 -4.704 -0.461 -4.739 1.00 0.00 H new HETATM 0 H1 1ZN A 3 -3.450 -5.886 -1.313 1.00 0.00 H new HETATM 82 N FGA A 4 3.320 4.130 4.116 1.00 0.00 N HETATM 83 CA FGA A 4 4.081 5.356 4.488 1.00 0.00 C HETATM 84 C FGA A 4 4.937 5.047 5.735 1.00 0.00 C HETATM 85 O FGA A 4 5.250 3.863 6.002 1.00 0.00 O HETATM 86 CB FGA A 4 4.940 5.814 3.274 1.00 0.00 C HETATM 87 CG FGA A 4 6.359 5.187 3.202 1.00 0.00 C HETATM 88 CD FGA A 4 6.604 4.153 2.062 1.00 0.00 C HETATM 89 OE1 FGA A 4 6.045 3.053 2.153 1.00 0.00 O HETATM 0 HG3 FGA A 4 7.084 5.994 3.093 1.00 0.00 H new HETATM 0 HG2 FGA A 4 6.566 4.700 4.155 1.00 0.00 H new HETATM 0 HB3 FGA A 4 4.404 5.571 2.356 1.00 0.00 H new HETATM 0 HB2 FGA A 4 5.040 6.899 3.307 1.00 0.00 H new HETATM 0 HA FGA A 4 3.409 6.177 4.738 1.00 0.00 H new HETATM 0 H FGA A 4 3.424 3.278 4.667 1.00 0.00 H new HETATM 96 N MDH A 5 7.414 4.436 0.987 1.00 0.00 N HETATM 97 CM MDH A 5 8.100 5.753 0.878 1.00 0.00 C HETATM 98 CA MDH A 5 7.653 3.486 -0.106 1.00 0.00 C HETATM 99 C MDH A 5 6.614 3.375 -1.239 1.00 0.00 C HETATM 100 O MDH A 5 6.999 3.134 -2.389 1.00 0.00 O HETATM 101 CB MDH A 5 8.685 2.615 -0.100 1.00 0.00 C HETATM 102 CG MDH A 5 9.762 2.454 0.951 1.00 0.00 C HETATM 0 HM3 MDH A 5 9.179 5.600 0.845 1.00 0.00 H new HETATM 0 HM2 MDH A 5 7.777 6.257 -0.033 1.00 0.00 H new HETATM 0 HM1 MDH A 5 7.847 6.368 1.742 1.00 0.00 H new HETATM 0 HG3 MDH A 5 10.313 3.389 1.053 1.00 0.00 H new HETATM 0 HG2 MDH A 5 9.303 2.197 1.906 1.00 0.00 H new HETATM 0 HG1 MDH A 5 10.446 1.660 0.652 1.00 0.00 H new HETATM 0 HB MDH A 5 8.750 1.946 -0.958 1.00 0.00 H new TER 110 MDH A 5