==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-NOV-08 3F5S . COMPND 2 MOLECULE: DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI; . AUTHOR V.N.MALASHKEVICH,R.TORO,J.M.SAUDER,S.K.BURLEY,S.C.ALMO,NEW Y . 453 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18975.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 332 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 13.7 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 . 2 0.4 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 . 23 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 168 37.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.8 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 0 0 0 0 2 0 0 2 2 0 2 4 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 5 5 1 1 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 2 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 5 A Q 0 0 149 0, 0.0 3,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-128.8 24.2 39.9 2.5 2 6 A D > + 0 0 92 1,-0.2 3,-1.9 28,-0.1 27,-0.1 0.002 360.0 131.1-115.7 26.3 26.4 38.4 5.2 3 7 A L T 3 S+ 0 0 46 1,-0.3 211,-0.3 210,-0.0 -1,-0.2 0.827 82.1 35.4 -44.0 -40.4 24.5 39.3 8.4 4 8 A L T > S+ 0 0 0 25,-2.3 3,-1.7 -3,-0.2 -1,-0.3 0.163 78.1 146.7-113.2 17.6 24.7 35.7 9.7 5 9 A N T < S+ 0 0 78 -3,-1.9 26,-0.2 24,-0.3 3,-0.1 -0.314 77.8 10.0 -51.7 134.2 28.1 34.6 8.5 6 10 A D T 3 S+ 0 0 125 24,-0.8 2,-0.5 1,-0.2 -1,-0.3 0.771 97.5 127.4 63.8 27.5 29.6 32.2 11.1 7 11 A R < - 0 0 28 -3,-1.7 25,-2.9 23,-0.3 2,-0.6 -0.973 50.0-150.1-112.2 129.1 26.4 31.9 13.1 8 12 A I E -a 32 0A 10 -2,-0.5 80,-2.5 23,-0.2 81,-1.6 -0.888 22.3-178.2-100.4 116.7 25.1 28.4 13.8 9 13 A I E -ab 33 89A 1 23,-2.5 25,-2.4 -2,-0.6 2,-0.4 -0.966 18.5-153.1-127.8 126.4 21.3 28.5 14.0 10 14 A L E -ab 34 90A 1 79,-2.5 81,-2.8 -2,-0.5 2,-0.5 -0.815 13.6-165.7 -95.0 130.9 18.8 25.6 14.7 11 15 A V E > -ab 35 91A 0 23,-2.9 25,-2.5 -2,-0.4 3,-0.5 -0.976 4.6-154.2-122.0 121.2 15.3 26.0 13.3 12 16 A T T 3 S+ 0 0 0 79,-2.7 25,-0.2 -2,-0.5 11,-0.1 -0.561 81.3 28.6 -88.9 161.0 12.4 23.9 14.4 13 17 A G T > S+ 0 0 14 23,-0.4 3,-1.1 -2,-0.2 7,-0.4 0.830 79.9 152.1 60.8 32.6 9.4 23.2 12.1 14 18 A A T < + 0 0 0 22,-2.2 23,-0.1 -3,-0.5 -1,-0.1 0.550 48.2 74.5 -75.2 -7.9 11.9 23.6 9.3 15 19 A S T 3 S+ 0 0 6 21,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.603 104.1 8.6 -89.2 -10.7 10.2 21.3 6.8 16 20 A D S X> S- 0 0 83 -3,-1.1 4,-1.6 30,-0.0 3,-0.7 -0.973 102.4 -1.4-155.9 170.3 7.3 23.7 5.9 17 21 A G H 3> S- 0 0 44 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 -0.069 119.9 -5.7 52.9-133.4 5.8 27.1 6.1 18 22 A I H 3> S+ 0 0 30 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.885 134.7 55.4 -66.1 -38.3 7.5 29.8 8.2 19 23 A G H <> S+ 0 0 0 -3,-0.7 4,-2.6 -6,-0.4 -5,-0.2 0.901 108.7 47.5 -59.2 -44.2 10.2 27.4 9.5 20 24 A R H X S+ 0 0 55 -4,-1.6 4,-2.3 -7,-0.4 -1,-0.2 0.935 113.7 47.7 -64.2 -44.8 11.2 26.4 6.0 21 25 A E H X S+ 0 0 45 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.907 112.0 49.6 -63.9 -41.8 11.3 30.0 4.9 22 26 A A H X S+ 0 0 0 -4,-2.8 4,-2.9 2,-0.2 5,-0.3 0.928 110.7 50.0 -63.7 -43.9 13.4 31.0 8.0 23 27 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 -5,-0.2 -2,-0.2 0.938 114.1 44.9 -59.5 -45.3 15.9 28.2 7.4 24 28 A M H X S+ 0 0 16 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.913 114.5 48.5 -66.3 -39.8 16.3 29.1 3.8 25 29 A T H X S+ 0 0 6 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.930 110.7 50.1 -66.2 -46.8 16.6 32.9 4.6 26 30 A Y H <>S+ 0 0 0 -4,-2.9 5,-2.4 1,-0.2 -1,-0.2 0.924 111.7 49.0 -59.3 -41.1 19.1 32.4 7.4 27 31 A A H ><5S+ 0 0 10 -4,-2.0 3,-1.9 -5,-0.3 -1,-0.2 0.903 107.0 54.8 -66.0 -40.0 21.2 30.2 5.1 28 32 A R H 3<5S+ 0 0 97 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.839 105.9 54.3 -62.3 -30.0 21.1 32.8 2.3 29 33 A Y T 3<5S- 0 0 73 -4,-1.8 -25,-2.3 -5,-0.1 -24,-0.3 0.247 130.9 -92.4 -91.3 15.6 22.5 35.3 4.8 30 34 A G T < 5S+ 0 0 12 -3,-1.9 -24,-0.8 1,-0.3 -23,-0.3 0.368 76.1 142.8 102.1 -3.8 25.4 33.1 5.6 31 35 A A < - 0 0 2 -5,-2.4 2,-0.8 -26,-0.2 -1,-0.3 -0.297 54.1-126.2 -70.1 151.5 24.3 31.0 8.6 32 36 A T E -a 8 0A 35 -25,-2.9 -23,-2.5 -28,-0.3 2,-0.3 -0.900 41.1-156.0 -88.9 112.2 25.1 27.4 9.2 33 37 A V E -a 9 0A 4 -2,-0.8 26,-0.7 -25,-0.2 2,-0.5 -0.742 19.1-161.1-100.7 143.1 21.6 26.0 9.6 34 38 A I E -ac 10 59A 1 -25,-2.4 -23,-2.9 -2,-0.3 2,-0.5 -0.982 16.9-148.0-118.8 123.3 20.4 22.9 11.4 35 39 A L E -ac 11 60A 0 24,-2.6 26,-2.5 -2,-0.5 2,-0.4 -0.813 13.1-172.1 -98.3 127.3 16.9 21.8 10.4 36 40 A L E + c 0 61A 1 -25,-2.5 -22,-2.2 -2,-0.5 -23,-0.4 -0.963 24.7 125.2-115.8 138.3 14.7 20.0 12.9 37 41 A G E - c 0 62A 5 24,-1.7 26,-2.3 -2,-0.4 3,-0.1 -0.987 61.0-108.8-172.5 176.4 11.4 18.4 12.0 38 42 A R S S+ 0 0 170 -2,-0.3 2,-0.6 24,-0.2 26,-0.1 0.724 94.0 70.2 -90.2 -21.7 9.2 15.3 12.0 39 43 A N > - 0 0 61 1,-0.2 4,-2.3 24,-0.1 5,-0.2 -0.858 56.1-167.5-112.3 107.9 9.4 14.4 8.3 40 44 A E H > S+ 0 0 99 -2,-0.6 4,-2.8 1,-0.2 5,-0.2 0.871 88.4 53.9 -59.3 -44.0 12.7 13.0 6.8 41 45 A E H > S+ 0 0 118 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.943 112.8 43.4 -57.6 -47.5 11.6 13.3 3.2 42 46 A K H > S+ 0 0 76 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.871 112.9 51.3 -68.1 -39.1 10.7 17.0 3.6 43 47 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.932 109.9 50.3 -65.1 -43.2 13.8 17.9 5.7 44 48 A R H X S+ 0 0 123 -4,-2.8 4,-2.3 -5,-0.2 -2,-0.2 0.919 110.7 50.8 -56.4 -44.7 16.0 16.2 3.0 45 49 A Q H X S+ 0 0 88 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.952 111.6 45.9 -57.9 -50.6 14.2 18.3 0.3 46 50 A V H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.922 112.0 51.5 -60.8 -44.9 14.7 21.6 2.2 47 51 A A H X S+ 0 0 1 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.906 109.3 51.6 -58.5 -38.6 18.3 20.7 2.8 48 52 A S H X S+ 0 0 54 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.910 109.9 48.1 -65.7 -42.8 18.7 20.1 -0.9 49 53 A H H X S+ 0 0 55 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.901 110.7 51.0 -63.1 -44.1 17.2 23.4 -1.9 50 54 A I H X S+ 0 0 2 -4,-2.6 4,-1.3 1,-0.2 6,-0.4 0.908 108.8 52.0 -59.6 -41.8 19.4 25.3 0.6 51 55 A N H X S+ 0 0 60 -4,-2.1 4,-2.6 1,-0.2 3,-0.4 0.916 106.8 53.3 -61.6 -41.8 22.4 23.5 -0.8 52 56 A E H < S+ 0 0 151 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.857 114.9 41.7 -58.1 -37.7 21.4 24.6 -4.4 53 57 A E H < S+ 0 0 103 -4,-1.6 -1,-0.2 -3,-0.1 -2,-0.2 0.604 131.2 19.3 -86.5 -15.9 21.2 28.2 -3.2 54 58 A T H < S- 0 0 52 -4,-1.3 -3,-0.2 -3,-0.4 -2,-0.2 0.543 88.6-122.9-133.3 -15.8 24.3 28.5 -1.0 55 59 A G S < S+ 0 0 66 -4,-2.6 2,-0.5 -5,-0.3 -4,-0.2 0.474 84.7 104.2 76.1 -0.1 26.7 25.7 -1.8 56 60 A R - 0 0 113 -6,-0.4 -1,-0.2 -5,-0.1 -2,-0.2 -0.969 64.9-145.0-116.2 129.1 26.4 24.7 1.8 57 61 A Q - 0 0 99 -2,-0.5 2,-0.1 -3,-0.1 -9,-0.1 -0.805 14.4-140.2 -96.3 117.8 24.3 21.6 2.8 58 62 A P - 0 0 9 0, 0.0 2,-0.2 0, 0.0 -24,-0.2 -0.459 13.4-127.8 -72.1 146.5 22.5 21.9 6.1 59 63 A Q E -c 34 0A 68 -26,-0.7 -24,-2.6 -2,-0.1 2,-0.3 -0.628 23.2-153.2 -83.8 155.8 22.2 18.9 8.4 60 64 A W E -c 35 0A 72 -2,-0.2 2,-0.4 -26,-0.2 -24,-0.2 -0.934 8.3-163.1-129.3 152.4 18.8 17.8 9.7 61 65 A F E -c 36 0A 19 -26,-2.5 -24,-1.7 -2,-0.3 2,-0.5 -0.990 20.9-124.2-133.6 143.6 17.6 16.0 12.8 62 66 A I E +c 37 0A 69 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.741 39.4 152.3 -88.6 128.2 14.3 14.3 13.4 63 67 A L - 0 0 10 -26,-2.3 2,-0.7 -2,-0.5 -24,-0.1 -0.921 27.7-157.0-151.5 129.5 12.3 15.3 16.4 64 68 A D >> - 0 0 40 -2,-0.3 4,-2.4 1,-0.1 3,-1.0 -0.931 4.2-161.9-106.9 111.0 8.6 15.1 16.8 65 69 A L T 34 S+ 0 0 12 -2,-0.7 56,-0.2 1,-0.3 -1,-0.1 0.694 86.5 62.9 -68.1 -18.1 7.4 17.5 19.4 66 70 A L T 34 S+ 0 0 55 1,-0.1 -1,-0.3 55,-0.1 51,-0.0 0.875 121.2 19.5 -69.8 -30.5 4.1 15.8 19.8 67 71 A T T <4 S+ 0 0 97 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.1 0.595 92.6 118.0-118.2 -16.8 5.7 12.6 21.0 68 72 A C < - 0 0 5 -4,-2.4 2,-0.2 1,-0.1 56,-0.1 -0.176 45.3-151.4 -66.1 149.3 9.2 13.5 22.2 69 73 A T > - 0 0 70 1,-0.1 4,-1.7 55,-0.0 5,-0.2 -0.569 33.8-101.3-102.6 172.2 10.4 13.0 25.8 70 74 A S H > S+ 0 0 25 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.928 124.5 54.5 -58.3 -42.1 13.0 14.9 27.7 71 75 A E H > S+ 0 0 111 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.920 105.4 53.2 -61.4 -39.9 15.4 12.0 27.1 72 76 A N H > S+ 0 0 62 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.885 109.6 48.6 -58.3 -40.1 14.8 12.3 23.4 73 77 A C H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.904 110.4 50.5 -69.8 -38.3 15.6 15.9 23.5 74 78 A Q H X S+ 0 0 55 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.887 109.8 50.8 -62.5 -40.9 18.8 15.3 25.4 75 79 A Q H X S+ 0 0 75 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.884 107.9 53.2 -66.6 -37.2 19.9 12.7 22.9 76 80 A L H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.946 108.2 50.1 -60.9 -46.0 19.2 15.2 20.1 77 81 A A H X S+ 0 0 9 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.900 106.7 55.2 -61.8 -37.1 21.5 17.7 21.8 78 82 A Q H X S+ 0 0 118 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.892 107.4 50.3 -60.4 -40.3 24.2 15.0 22.2 79 83 A R H X S+ 0 0 108 -4,-1.8 4,-0.9 2,-0.2 -1,-0.2 0.906 110.0 49.8 -65.5 -36.5 24.0 14.5 18.4 80 84 A I H >X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 3,-0.9 0.923 106.1 56.3 -66.4 -44.0 24.4 18.2 17.8 81 85 A V H 3< S+ 0 0 84 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.831 101.9 57.0 -56.2 -34.0 27.4 18.4 20.1 82 86 A V H 3< S+ 0 0 121 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.881 120.0 29.4 -63.1 -31.7 29.1 15.7 18.0 83 87 A N H << S+ 0 0 79 -4,-0.9 -2,-0.2 -3,-0.9 -1,-0.2 0.647 121.2 43.0-104.4 -22.4 28.8 17.9 14.9 84 88 A Y < - 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