==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 20-JUL-12 4G81 . COMPND 2 MOLECULE: PUTATIVE HEXONATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SE . AUTHOR M.W.VETTING,D.WICHELECKI,L.L.MORISCO,S.R.WASSERMAN,S.SOJITRA . 1012 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34717.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 809 79.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 136 13.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 86 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 130 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 381 37.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 1 3 0 0 4 0 4 4 4 8 0 0 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 0 8 12 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 4 D A > 0 0 112 0, 0.0 3,-1.0 0, 0.0 232,-0.3 0.000 360.0 360.0 360.0 171.0 -14.3 4.9 32.6 2 5 D L T 3 + 0 0 46 1,-0.3 232,-1.0 231,-0.1 231,-0.5 0.832 360.0 24.8 -55.0 -42.7 -10.6 5.5 32.0 3 6 D F T 3 S+ 0 0 27 230,-0.1 2,-0.3 229,-0.1 -1,-0.3 0.271 91.0 121.6-112.3 13.1 -10.1 8.4 34.5 4 7 D D < - 0 0 78 -3,-1.0 229,-0.3 1,-0.1 27,-0.2 -0.596 37.7-173.0 -81.7 131.5 -12.9 7.6 36.9 5 8 D L > + 0 0 2 25,-2.9 3,-2.4 -2,-0.3 28,-0.3 0.305 35.2 137.6-108.2 9.2 -11.8 7.0 40.5 6 9 D T T 3 S+ 0 0 96 24,-0.5 26,-0.2 1,-0.3 3,-0.1 -0.312 72.0 25.5 -54.8 130.1 -15.2 5.9 41.9 7 10 D G T 3 S+ 0 0 67 24,-0.5 2,-0.3 1,-0.3 -1,-0.3 0.314 102.1 107.4 95.6 -8.3 -14.7 2.9 44.2 8 11 D K < - 0 0 90 -3,-2.4 25,-2.6 23,-0.2 2,-0.4 -0.796 55.8-151.2-105.6 146.0 -11.1 3.9 45.0 9 12 D T E -a 33 0A 9 -2,-0.3 77,-2.2 75,-0.3 78,-1.9 -0.964 13.8-162.5-119.3 133.2 -9.8 5.3 48.3 10 13 D A E -ab 34 87A 0 23,-2.7 25,-2.7 -2,-0.4 2,-0.5 -0.890 11.0-157.9-118.9 142.5 -6.8 7.6 48.3 11 14 D L E -ab 35 88A 1 76,-2.8 78,-2.8 -2,-0.4 2,-0.5 -0.989 10.9-171.2-117.4 124.4 -4.5 8.6 51.1 12 15 D V E > -ab 36 89A 0 23,-2.4 25,-1.6 -2,-0.5 3,-0.5 -0.965 14.2-143.7-116.9 117.6 -2.6 11.9 50.6 13 16 D T T 3 S+ 0 0 2 76,-2.4 78,-0.4 -2,-0.5 25,-0.1 -0.471 80.3 13.0 -79.5 152.0 0.1 12.7 53.1 14 17 D G T 3 S+ 0 0 17 -2,-0.1 6,-0.4 77,-0.1 7,-0.2 0.920 84.5 138.4 50.8 52.0 0.7 16.4 54.2 15 18 D S < + 0 0 0 22,-2.6 23,-0.2 -3,-0.5 -1,-0.1 0.159 24.8 107.6-116.1 18.2 -2.5 17.4 52.5 16 19 D A S S- 0 0 1 21,-0.4 2,-0.2 1,-0.1 -1,-0.2 0.875 98.4 -21.0 -62.5 -37.0 -3.9 19.9 55.1 17 20 D R S >> S+ 0 0 126 -3,-0.2 4,-1.1 30,-0.0 3,-0.6 -0.858 106.8 41.8-151.6-167.2 -3.0 22.6 52.6 18 21 D G H 3> S- 0 0 37 -2,-0.2 4,-1.4 1,-0.2 3,-0.2 -0.209 116.4 -20.6 62.0-150.8 -0.9 23.6 49.6 19 22 D L H 3> S+ 0 0 36 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.846 136.1 59.6 -58.4 -39.9 -0.4 21.1 46.8 20 23 D G H <> S+ 0 0 0 -3,-0.6 4,-2.2 -6,-0.4 -5,-0.2 0.917 105.0 49.0 -58.5 -44.5 -1.3 18.1 49.0 21 24 D F H X S+ 0 0 37 -4,-1.1 4,-2.3 -7,-0.2 -1,-0.2 0.872 109.9 52.6 -60.3 -38.3 -4.7 19.6 49.6 22 25 D A H X S+ 0 0 13 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.874 107.5 50.7 -69.4 -37.8 -5.2 20.2 45.9 23 26 D Y H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.925 110.6 50.3 -59.9 -46.5 -4.3 16.6 45.1 24 27 D A H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.918 112.7 45.1 -60.3 -44.6 -6.9 15.4 47.6 25 28 D E H X S+ 0 0 52 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.890 113.5 51.2 -67.5 -37.5 -9.6 17.7 46.2 26 29 D G H X S+ 0 0 3 -4,-2.3 4,-1.4 2,-0.2 -2,-0.2 0.933 110.3 47.3 -64.9 -47.3 -8.7 16.7 42.7 27 30 D L H <>S+ 0 0 0 -4,-2.9 5,-2.5 1,-0.2 3,-0.2 0.905 111.7 52.0 -60.6 -39.4 -8.9 13.0 43.4 28 31 D A H ><5S+ 0 0 9 -4,-2.0 3,-1.8 -5,-0.2 -1,-0.2 0.915 106.5 53.0 -64.2 -42.7 -12.2 13.5 45.2 29 32 D A H 3<5S+ 0 0 64 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.792 104.4 56.3 -61.9 -30.0 -13.7 15.3 42.2 30 33 D A T 3<5S- 0 0 20 -4,-1.4 -25,-2.9 -3,-0.2 -24,-0.5 0.456 133.3 -93.3 -81.4 -2.9 -12.7 12.3 40.0 31 34 D G T < 5S+ 0 0 30 -3,-1.8 -24,-0.5 1,-0.3 -3,-0.2 0.344 79.4 138.5 112.1 -3.9 -14.8 10.2 42.3 32 35 D A < - 0 0 4 -5,-2.5 2,-0.4 -26,-0.2 25,-0.3 -0.395 55.3-125.2 -71.7 146.2 -12.2 9.0 44.9 33 36 D R E -a 9 0A 108 -25,-2.6 -23,-2.7 -28,-0.3 2,-0.4 -0.784 39.6-149.1 -78.8 134.5 -12.9 8.7 48.6 34 37 D V E -ac 10 58A 0 23,-2.4 25,-1.8 -2,-0.4 2,-0.5 -0.916 20.5-164.0-118.3 138.5 -10.1 10.8 50.1 35 38 D I E -ac 11 59A 2 -25,-2.7 -23,-2.4 -2,-0.4 2,-0.3 -0.975 16.2-155.6-116.5 117.0 -8.2 10.5 53.4 36 39 D L E -ac 12 60A 0 23,-3.8 25,-2.8 -2,-0.5 2,-0.4 -0.680 9.7-167.7 -90.9 147.0 -6.2 13.6 54.2 37 40 D N + 0 0 2 -25,-1.6 -22,-2.6 -2,-0.3 -21,-0.4 -0.993 17.4 147.6-134.9 140.8 -3.2 13.4 56.5 38 41 D D - 0 0 8 23,-0.4 25,-1.0 -2,-0.4 54,-0.0 -0.943 48.7-123.3-154.8 171.9 -1.1 15.9 58.3 39 42 D I S S+ 0 0 108 -2,-0.3 2,-1.0 23,-0.2 25,-0.1 0.733 98.0 78.7 -89.4 -26.6 0.8 16.2 61.5 40 43 D R > - 0 0 111 1,-0.2 4,-2.1 23,-0.1 5,-0.1 -0.732 65.6-172.0 -83.9 104.3 -1.2 19.3 62.6 41 44 D A H > S+ 0 0 60 -2,-1.0 4,-2.3 2,-0.2 -1,-0.2 0.869 79.2 48.6 -70.8 -39.9 -4.5 17.7 63.8 42 45 D T H > S+ 0 0 125 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.911 114.2 46.5 -68.0 -42.6 -6.5 20.9 64.2 43 46 D L H > S+ 0 0 29 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.898 111.0 54.3 -62.5 -42.5 -5.6 22.2 60.8 44 47 D L H X S+ 0 0 5 -4,-2.1 4,-2.6 1,-0.2 5,-0.2 0.936 106.3 49.9 -57.1 -50.9 -6.3 18.8 59.3 45 48 D A H X S+ 0 0 62 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.870 109.7 52.3 -58.4 -38.2 -9.8 18.7 60.7 46 49 D E H X S+ 0 0 121 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.917 111.0 46.6 -64.3 -43.1 -10.5 22.1 59.3 47 50 D S H X S+ 0 0 7 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.868 112.5 49.4 -66.2 -38.8 -9.4 21.1 55.9 48 51 D V H X S+ 0 0 19 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.930 110.1 52.2 -65.4 -44.3 -11.4 17.9 56.0 49 52 D D H X S+ 0 0 81 -4,-2.7 4,-1.9 -5,-0.2 -2,-0.2 0.917 107.3 53.1 -55.1 -46.7 -14.4 20.0 57.1 50 53 D T H X S+ 0 0 31 -4,-2.3 4,-0.7 1,-0.2 -1,-0.2 0.927 110.9 45.3 -57.0 -49.8 -13.9 22.3 54.1 51 54 D L H ><>S+ 0 0 0 -4,-2.0 5,-2.2 1,-0.2 3,-1.0 0.894 109.6 54.3 -63.0 -42.5 -13.9 19.4 51.6 52 55 D T H ><5S+ 0 0 75 -4,-2.5 3,-1.0 1,-0.2 -1,-0.2 0.869 105.2 55.9 -59.7 -34.6 -17.0 17.8 53.2 53 56 D R H 3<5S+ 0 0 168 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.669 101.2 55.9 -75.4 -16.5 -18.8 21.1 52.8 54 57 D K T <<5S- 0 0 112 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.505 129.1 -99.3 -87.5 -5.9 -18.1 21.1 49.0 55 58 D G T < 5S+ 0 0 65 -3,-1.0 2,-0.2 -4,-0.5 -3,-0.2 0.633 75.6 143.3 100.3 18.5 -19.8 17.7 48.9 56 59 D Y < - 0 0 65 -5,-2.2 2,-1.7 1,-0.1 -1,-0.3 -0.635 59.0-120.1 -94.3 150.9 -16.7 15.5 48.9 57 60 D D + 0 0 70 -25,-0.3 -23,-2.4 -2,-0.2 2,-0.3 -0.635 58.1 158.7 -86.5 82.8 -16.2 12.1 50.6 58 61 D A E +c 34 0A 6 -2,-1.7 2,-0.3 -25,-0.2 -23,-0.2 -0.845 20.0 170.5-120.6 146.9 -13.3 13.3 52.8 59 62 D H E -c 35 0A 81 -25,-1.8 -23,-3.8 -2,-0.3 2,-0.4 -0.938 19.2-137.8-145.8 162.2 -11.8 12.1 56.0 60 63 D G E -c 36 0A 36 -2,-0.3 2,-0.4 -25,-0.2 -23,-0.2 -0.979 13.3-177.5-130.1 140.1 -8.6 12.9 58.0 61 64 D V - 0 0 25 -25,-2.8 2,-0.5 -2,-0.4 -23,-0.4 -0.961 19.3-148.8-133.0 119.1 -6.1 10.8 59.9 62 65 D A + 0 0 49 -2,-0.4 2,-0.3 -25,-0.2 -23,-0.2 -0.762 34.3 136.6 -94.1 125.5 -3.3 12.6 61.7 63 66 D F - 0 0 17 -25,-1.0 2,-0.6 -2,-0.5 -23,-0.1 -0.973 55.6-103.2-161.3 152.6 0.1 11.0 62.0 64 67 D D > - 0 0 56 -2,-0.3 3,-1.7 1,-0.1 7,-0.2 -0.696 25.4-151.3 -77.8 119.6 3.8 11.7 61.8 65 68 D V T 3 S+ 0 0 12 -2,-0.6 57,-0.2 1,-0.3 56,-0.2 0.533 94.7 56.9 -74.8 -2.4 5.1 10.3 58.5 66 69 D T T 3 S+ 0 0 47 1,-0.1 2,-0.7 55,-0.1 -1,-0.3 0.441 90.4 82.5-100.8 -1.7 8.6 9.8 59.9 67 70 D D <> - 0 0 67 -3,-1.7 4,-2.3 1,-0.2 3,-0.5 -0.862 58.2-169.4-110.3 99.1 7.2 7.6 62.8 68 71 D E H > S+ 0 0 65 -2,-0.7 4,-2.7 1,-0.3 5,-0.2 0.828 89.5 54.4 -61.8 -32.8 6.8 3.9 61.6 69 72 D L H > S+ 0 0 137 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.902 110.2 47.0 -65.1 -39.6 4.9 3.1 64.8 70 73 D A H > S+ 0 0 25 -3,-0.5 4,-1.8 2,-0.2 -2,-0.2 0.858 112.5 50.3 -68.5 -37.0 2.5 5.9 64.2 71 74 D I H X S+ 0 0 1 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.958 110.9 46.7 -67.4 -50.6 2.1 4.9 60.5 72 75 D E H X S+ 0 0 70 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.850 112.1 52.5 -61.2 -33.2 1.3 1.2 61.3 73 76 D A H X S+ 0 0 63 -4,-1.7 4,-1.8 -5,-0.2 -1,-0.2 0.887 110.2 48.3 -67.6 -39.5 -1.1 2.4 64.0 74 77 D A H X S+ 0 0 8 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.932 114.1 45.0 -65.3 -47.5 -2.9 4.6 61.5 75 78 D F H X S+ 0 0 3 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.873 110.2 55.1 -66.1 -36.7 -3.1 1.9 58.9 76 79 D S H X S+ 0 0 67 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.894 107.7 50.0 -62.1 -40.8 -4.3 -0.7 61.5 77 80 D K H X S+ 0 0 121 -4,-1.8 4,-0.9 2,-0.2 -1,-0.2 0.930 110.6 49.2 -61.6 -46.1 -7.1 1.7 62.5 78 81 D L H ><>S+ 0 0 7 -4,-2.0 5,-2.6 1,-0.2 3,-0.8 0.918 110.3 52.1 -59.7 -43.9 -8.1 2.0 58.8 79 82 D D H ><5S+ 0 0 69 -4,-2.8 3,-1.9 1,-0.2 -1,-0.2 0.911 104.9 54.8 -54.3 -48.5 -8.0 -1.8 58.5 80 83 D A H 3<5S+ 0 0 90 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.691 108.1 50.7 -62.8 -19.2 -10.3 -2.2 61.5 81 84 D E T <<5S- 0 0 106 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.342 117.2-111.5-101.8 4.3 -12.8 0.1 59.7 82 85 D G T < 5 + 0 0 55 -3,-1.9 2,-0.6 1,-0.2 -3,-0.2 0.707 66.6 150.0 75.3 20.2 -12.7 -1.9 56.4 83 86 D I < - 0 0 39 -5,-2.6 2,-0.5 -6,-0.2 -1,-0.2 -0.786 30.1-161.8 -93.2 120.9 -11.0 0.9 54.6 84 87 D H - 0 0 94 -2,-0.6 2,-0.9 -3,-0.1 -75,-0.3 -0.886 12.2-142.6-102.1 123.2 -8.6 -0.1 51.8 85 88 D V + 0 0 7 -2,-0.5 -75,-0.2 1,-0.2 3,-0.1 -0.766 29.8 164.5 -87.7 107.3 -6.0 2.4 50.6 86 89 D D + 0 0 15 -77,-2.2 52,-2.3 -2,-0.9 2,-0.4 0.670 66.6 39.5 -93.4 -25.9 -5.9 1.9 46.8 87 90 D I E -bd 10 138A 1 -78,-1.9 -76,-2.8 50,-0.2 2,-0.4 -0.997 64.7-173.2-130.0 130.5 -4.1 5.1 46.0 88 91 D L E -bd 11 139A 0 50,-2.5 52,-3.2 -2,-0.4 2,-0.5 -0.993 4.8-170.1-124.0 127.1 -1.3 6.7 48.0 89 92 D I E -bd 12 140A 0 -78,-2.8 -76,-2.4 -2,-0.4 2,-1.4 -0.979 12.0-154.3-113.5 117.0 0.2 10.1 47.3 90 93 D N E + d 0 141A 8 50,-2.7 52,-1.1 -2,-0.5 29,-0.1 -0.659 39.2 144.0 -90.3 82.8 3.4 10.8 49.3 91 94 D N + 0 0 29 -2,-1.4 -1,-0.2 -78,-0.4 -71,-0.1 0.570 30.6 114.2 -97.7 -10.1 3.3 14.6 49.4 92 95 D A + 0 0 11 -3,-0.2 2,-0.2 -72,-0.1 50,-0.2 -0.262 35.3 109.2 -66.8 147.4 4.6 15.0 52.9 93 96 D G - 0 0 36 25,-0.1 2,-0.2 2,-0.0 22,-0.1 -0.578 50.4-124.5 156.5 146.6 8.0 16.7 53.3 94 97 D I - 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