==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 02-JUL-10 3NT6 . COMPND 2 MOLECULE: FAD-DEPENDENT PYRIDINE NUCLEOTIDE-DISULPHIDE . SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA LOIHICA; . AUTHOR M.H.SAZINSKY,E.J.CRANE,M.D.WARNER,V.LUKOSE,K.H.LEE,K.LOPEZ . 1130 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43361.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 787 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 116 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 148 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 94 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 243 21.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 2.2 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 3 3 3 1 3 0 0 0 4 8 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 6 6 6 6 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 PARALLEL BRIDGES PER LADDER . 8 2 2 2 2 8 2 2 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 . 4 6 0 6 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 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 1 A X 0 0 159 0, 0.0 2,-0.3 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0 118.1 64.6 -14.6 45.0 2 2 A K - 0 0 77 105,-0.0 26,-1.8 2,-0.0 2,-0.6 -0.703 360.0-144.2 -82.6 145.0 64.0 -14.9 41.2 3 3 A K E -a 28 0A 26 -2,-0.3 104,-2.8 24,-0.2 105,-1.6 -0.957 19.0-164.6-108.5 122.1 63.3 -11.6 39.6 4 4 A I E -ab 29 108A 0 24,-3.1 26,-2.5 -2,-0.6 2,-0.4 -0.905 5.2-162.4-109.2 128.7 60.8 -12.1 36.9 5 5 A L E -ab 30 109A 0 103,-2.4 105,-2.2 -2,-0.5 2,-0.5 -0.896 3.3-164.5-110.2 134.4 60.0 -9.5 34.2 6 6 A I E -ab 31 110A 1 24,-2.7 26,-3.1 -2,-0.4 2,-0.7 -0.963 7.4-155.9-120.6 127.2 56.9 -9.7 32.1 7 7 A I E S+ab 32 111A 15 103,-2.7 105,-3.2 -2,-0.5 26,-0.1 -0.867 70.7 26.1-103.3 111.7 56.4 -7.7 28.9 8 8 A G - 0 0 10 24,-2.2 25,-0.2 -2,-0.7 24,-0.1 0.204 65.2-141.1 104.1 130.3 52.7 -7.1 28.2 9 9 A G + 0 0 0 28,-0.2 30,-3.0 4,-0.2 31,-0.2 -0.163 69.7 67.7-115.2 41.1 50.0 -7.0 30.7 10 10 A V S >>S- 0 0 26 102,-0.3 4,-2.6 28,-0.2 5,-0.8 -0.039 102.4 -15.2-126.9-122.7 46.9 -8.8 29.1 11 11 A A H >5S+ 0 0 24 1,-0.2 4,-0.7 2,-0.2 317,-0.1 0.867 136.0 24.5 -63.6 -49.1 46.1 -12.3 28.2 12 12 A G H >5S+ 0 0 2 100,-0.2 4,-2.0 3,-0.1 -1,-0.2 0.954 130.0 39.1 -75.5 -56.0 49.6 -14.0 28.2 13 13 A G H >5S+ 0 0 0 99,-0.4 4,-2.0 2,-0.2 -2,-0.2 0.886 115.7 48.5 -68.6 -42.9 51.5 -11.7 30.6 14 14 A A H X5S+ 0 0 11 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.888 111.5 52.3 -71.1 -37.3 48.7 -11.1 33.1 15 15 A S H X< S+ 0 0 5 -4,-1.6 3,-1.1 -3,-0.2 -1,-0.2 0.901 109.3 53.5 -64.0 -48.1 52.7 -15.2 42.6 22 22 A R H 3< S+ 0 0 54 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.870 109.8 51.9 -58.3 -33.4 50.6 -18.3 43.6 23 23 A L H 3< S+ 0 0 19 -4,-2.2 2,-0.3 1,-0.2 -1,-0.3 0.695 124.9 7.9 -71.0 -27.5 53.7 -20.4 43.0 24 24 A S << - 0 0 15 -3,-1.1 -1,-0.2 -4,-0.7 1085,-0.1 -0.880 44.7-162.5-158.4 129.3 56.1 -18.3 45.2 25 25 A E S S+ 0 0 26 -2,-0.3 -1,-0.1 1087,-0.2 -4,-0.1 0.669 92.1 60.7 -82.7 -16.6 55.8 -15.5 47.6 26 26 A T S S+ 0 0 102 1086,-0.1 -1,-0.1 2,-0.1 -5,-0.1 0.764 79.3 101.4 -88.1 -22.9 59.6 -14.6 47.4 27 27 A A - 0 0 3 -7,-0.2 2,-0.5 -26,-0.1 -24,-0.2 -0.282 67.4-137.2 -60.6 134.2 59.8 -13.8 43.7 28 28 A E E -a 3 0A 72 -26,-1.8 -24,-3.1 45,-0.1 2,-0.4 -0.893 25.4-167.9 -84.5 128.1 59.9 -10.1 42.7 29 29 A I E -a 4 0A 4 -2,-0.5 45,-1.9 43,-0.5 2,-0.5 -0.981 8.8-176.1-127.0 118.5 57.6 -9.8 39.7 30 30 A I E -ac 5 74A 0 -26,-2.5 -24,-2.7 -2,-0.4 2,-0.5 -0.948 5.8-164.7-116.4 131.7 57.5 -6.7 37.5 31 31 A X E -ac 6 75A 0 43,-3.8 45,-3.8 -2,-0.5 2,-0.4 -0.956 3.9-156.8-124.4 127.2 55.0 -6.3 34.6 32 32 A F E +ac 7 76A 3 -26,-3.1 -24,-2.2 -2,-0.5 2,-0.4 -0.826 12.5 176.6-102.5 138.8 55.4 -3.7 31.9 33 33 A E E - c 0 77A 22 43,-2.7 46,-1.7 -2,-0.4 45,-0.6 -0.957 20.4-158.7-141.6 126.8 52.5 -2.4 29.9 34 34 A R S S+ 0 0 98 -2,-0.4 46,-0.2 44,-0.2 -1,-0.1 0.797 76.5 68.2 -76.9 -20.7 53.0 0.3 27.3 35 35 A G S S- 0 0 27 2,-0.2 43,-2.1 44,-0.1 44,-0.2 -0.102 95.2-106.0 -94.4-172.1 49.3 1.2 27.4 36 36 A E S S+ 0 0 96 41,-0.2 2,-0.3 42,-0.1 41,-0.1 0.761 96.2 53.1 -90.3 -18.9 47.2 2.7 30.2 37 37 A Y - 0 0 58 26,-0.1 2,-0.2 27,-0.0 3,-0.2 -0.873 57.6-162.4-121.3 151.2 45.3 -0.6 31.1 38 38 A V S S+ 0 0 1 24,-0.4 24,-0.6 -2,-0.3 23,-0.3 -0.752 75.7 17.9-120.5 163.6 46.2 -4.1 32.1 39 39 A S S S+ 0 0 16 -30,-3.0 22,-1.9 -2,-0.2 23,-0.3 0.831 83.0 156.8 48.4 46.8 43.8 -7.2 32.0 40 40 A F B -F 60 0B 21 -3,-0.2 2,-1.2 20,-0.2 20,-0.2 -0.646 51.5-106.9 -98.7 165.4 41.2 -5.5 29.7 41 41 A A >> + 0 0 6 18,-2.5 3,-2.5 -2,-0.2 4,-0.6 -0.649 33.7 179.2 -97.8 83.3 38.8 -7.5 27.6 42 42 A N G >4 S+ 0 0 68 -2,-1.2 3,-1.3 1,-0.3 -1,-0.2 0.841 84.2 59.0 -45.3 -41.3 40.1 -7.2 24.0 43 43 A S G 34 S+ 0 0 31 1,-0.3 4,-0.4 -3,-0.1 -1,-0.3 0.726 98.8 58.7 -67.3 -22.9 37.2 -9.4 23.0 44 44 A G G <> S+ 0 0 0 -3,-2.5 4,-1.4 1,-0.1 3,-0.3 0.696 80.6 91.8 -73.7 -20.0 34.6 -7.0 24.5 45 45 A L H XX S+ 0 0 3 -3,-1.3 4,-1.9 -4,-0.6 3,-0.8 0.873 85.7 43.7 -53.8 -51.0 35.8 -4.0 22.2 46 46 A P H 3> S+ 0 0 6 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.878 113.3 54.6 -63.0 -37.6 33.3 -4.4 19.2 47 47 A Y H 34 S+ 0 0 6 -4,-0.4 6,-2.7 -3,-0.3 5,-0.4 0.720 104.8 52.5 -69.7 -23.4 30.4 -5.1 21.7 48 48 A H H X< S+ 0 0 31 -4,-1.4 3,-1.4 -3,-0.8 -1,-0.2 0.886 104.9 56.2 -76.4 -41.9 31.0 -1.8 23.5 49 49 A I H 3< S+ 0 0 8 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.1 0.908 109.9 44.5 -49.5 -47.3 31.0 0.1 20.3 50 50 A S T 3< S- 0 0 9 -4,-1.6 -1,-0.2 1,-0.1 -2,-0.2 0.513 114.1-118.1 -75.6 -4.5 27.4 -1.2 19.4 51 51 A G S < S+ 0 0 39 -3,-1.4 -3,-0.1 2,-0.3 -2,-0.1 0.319 83.5 121.2 78.3 -6.5 26.3 -0.6 23.0 52 52 A E S S+ 0 0 78 -5,-0.4 2,-0.7 1,-0.2 -4,-0.2 0.903 82.5 43.9 -50.5 -44.8 25.6 -4.3 23.6 53 53 A I S S- 0 0 4 -6,-2.7 -2,-0.3 -9,-0.2 -1,-0.2 -0.934 87.4-172.6 -93.7 109.2 28.1 -3.9 26.4 54 54 A A + 0 0 86 -2,-0.7 2,-0.5 1,-0.1 -1,-0.2 0.864 55.5 66.4 -83.9 -27.6 26.7 -0.7 27.7 55 55 A Q > - 0 0 122 899,-0.2 3,-0.9 1,-0.1 4,-0.3 -0.775 60.1-154.6-105.8 123.5 29.3 0.2 30.3 56 56 A R G > S+ 0 0 96 -2,-0.5 3,-2.2 1,-0.2 4,-0.3 0.911 95.9 65.0 -52.4 -46.3 33.0 1.1 29.6 57 57 A S G > S+ 0 0 73 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 0.768 87.1 70.0 -49.8 -31.2 33.9 -0.0 33.1 58 58 A A G < S+ 0 0 24 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.731 90.6 63.0 -62.6 -18.3 33.0 -3.7 32.2 59 59 A L G < S+ 0 0 1 -3,-2.2 -18,-2.5 -4,-0.3 2,-0.6 0.596 90.1 71.8 -85.9 -12.9 36.0 -3.8 29.9 60 60 A V B < +F 40 0B 45 -3,-1.3 -20,-0.2 -4,-0.3 -21,-0.1 -0.931 52.2 172.7-110.4 115.4 38.7 -3.4 32.7 61 61 A L + 0 0 99 -22,-1.9 2,-0.3 -2,-0.6 -21,-0.1 0.658 64.1 14.7 -99.1 -23.7 39.1 -6.4 34.9 62 62 A Q - 0 0 56 -24,-0.6 -24,-0.4 -23,-0.3 -1,-0.1 -0.937 63.2-148.9-140.1 165.0 42.1 -5.4 37.1 63 63 A T > - 0 0 55 -2,-0.3 4,-2.7 -26,-0.1 5,-0.2 -0.863 35.6-105.2-122.5 166.4 44.1 -2.3 37.9 64 64 A P H > S+ 0 0 35 0, 0.0 4,-2.1 0, 0.0 11,-0.2 0.931 126.1 48.7 -50.0 -45.8 47.8 -1.6 38.7 65 65 A E H > S+ 0 0 141 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.918 110.3 47.5 -63.5 -48.0 46.5 -1.1 42.3 66 66 A S H > S+ 0 0 31 2,-0.2 4,-2.6 1,-0.2 5,-0.5 0.902 111.4 52.8 -63.5 -40.5 44.3 -4.4 42.4 67 67 A F H X S+ 0 0 6 -4,-2.7 6,-1.4 1,-0.2 4,-1.3 0.906 111.9 46.4 -57.5 -40.7 47.3 -6.4 41.0 68 68 A K H X S+ 0 0 109 -4,-2.1 4,-1.1 4,-0.3 -2,-0.2 0.891 116.1 44.1 -63.5 -38.2 49.6 -4.9 43.8 69 69 A A H < S+ 0 0 41 -4,-1.9 1012,-0.4 2,-0.2 -2,-0.2 0.973 125.7 30.3 -81.6 -46.3 47.0 -5.6 46.6 70 70 A R H < S+ 0 0 51 -4,-2.6 -3,-0.2 1,-0.1 -2,-0.1 0.952 138.6 16.5 -71.5 -59.8 46.1 -9.1 45.5 71 71 A F H < S- 0 0 14 -4,-1.3 -3,-0.2 -5,-0.5 -2,-0.2 0.346 86.8-127.7-103.5 5.4 49.2 -10.4 43.8 72 72 A N < + 0 0 63 -4,-1.1 2,-0.5 -6,-0.2 -43,-0.5 0.906 59.2 148.4 36.5 44.6 52.1 -8.1 45.0 73 73 A V - 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