==== 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 14-JUN-07 2QA2 . COMPND 2 MOLECULE: POLYKETIDE OXYGENASE CABE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES; . AUTHOR H.KOSKINIEMI,D.DOBRITZSCH,M.METSA-KETELA,P.KALLIO,J.NIEMI,G. . 489 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21953.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 345 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 17.6 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 42 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 116 23.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.4 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 1 1 0 0 2 0 2 2 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 PARALLEL BRIDGES PER LADDER . 1 5 2 4 1 2 2 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 . 1 3 1 1 0 0 1 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 S 0 0 82 0, 0.0 144,-0.2 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 98.1 -30.4 -50.8 12.1 2 2 A D - 0 0 92 142,-0.6 2,-0.3 1,-0.1 143,-0.2 0.761 360.0 -2.1 -62.8 -32.9 -29.5 -49.0 15.4 3 3 A A E -a 145 0A 2 141,-1.1 143,-0.6 1,-0.1 144,-0.2 -0.983 63.5-122.5-151.9 156.4 -32.1 -46.2 15.0 4 4 A S E S+ 0 0 24 -2,-0.3 142,-1.5 23,-0.2 143,-1.5 0.956 99.6 13.9 -61.1 -51.1 -34.7 -45.1 12.4 5 5 A V E -ab 147 28A 0 22,-1.0 24,-2.0 141,-0.2 2,-0.6 -0.985 66.4-152.9-129.9 134.0 -33.3 -41.7 12.0 6 6 A I E -ab 148 29A 0 141,-2.9 143,-2.4 -2,-0.4 2,-0.5 -0.954 11.7-164.9-105.5 119.1 -29.9 -40.3 13.1 7 7 A V E -ab 149 30A 0 22,-3.3 24,-2.5 -2,-0.6 2,-0.6 -0.907 6.9-153.9 -99.3 127.4 -29.9 -36.5 13.7 8 8 A V E +ab 150 31A 9 141,-2.1 143,-2.0 -2,-0.5 24,-0.2 -0.909 62.2 28.4-107.6 121.8 -26.4 -35.0 13.9 9 9 A G - 0 0 6 22,-3.8 23,-0.2 -2,-0.6 22,-0.1 0.299 64.4-138.0 102.5 128.5 -26.0 -31.8 15.9 10 10 A A + 0 0 3 4,-0.2 -1,-0.1 20,-0.1 94,-0.1 -0.385 57.6 119.8-118.6 49.3 -28.2 -30.9 18.9 11 11 A G S > S- 0 0 19 140,-0.5 4,-3.4 92,-0.0 5,-0.3 -0.239 88.1 -67.3 -89.7-167.8 -28.8 -27.2 18.4 12 12 A P H > S+ 0 0 14 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.918 136.0 48.4 -45.8 -54.8 -32.3 -25.6 18.0 13 13 A A H > S+ 0 0 10 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.917 116.3 40.1 -52.6 -62.0 -32.8 -27.3 14.6 14 14 A G H > S+ 0 0 0 137,-0.4 4,-2.9 2,-0.2 -1,-0.2 0.898 116.6 49.8 -56.1 -45.1 -31.7 -30.8 15.8 15 15 A L H X S+ 0 0 6 -4,-3.4 4,-2.1 2,-0.2 -2,-0.2 0.940 111.9 48.4 -63.3 -42.4 -33.5 -30.6 19.1 16 16 A M H X S+ 0 0 0 -4,-3.0 4,-2.6 -5,-0.3 -2,-0.2 0.943 114.2 46.5 -62.0 -46.7 -36.7 -29.4 17.5 17 17 A L H X S+ 0 0 0 -4,-2.5 4,-3.9 -5,-0.2 5,-0.3 0.934 106.7 56.1 -63.5 -49.5 -36.6 -32.2 15.0 18 18 A A H X S+ 0 0 2 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.924 112.5 44.6 -47.7 -49.1 -35.8 -35.0 17.5 19 19 A G H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.2 3,-0.3 0.962 113.2 49.2 -56.4 -53.9 -38.9 -33.9 19.4 20 20 A E H X S+ 0 0 1 -4,-2.6 4,-1.4 1,-0.3 -2,-0.2 0.873 110.4 52.0 -58.9 -41.3 -41.0 -33.7 16.2 21 21 A L H <>S+ 0 0 0 -4,-3.9 5,-0.8 2,-0.2 -1,-0.3 0.875 108.1 50.8 -58.6 -41.9 -39.8 -37.1 15.1 22 22 A R H ><5S+ 0 0 74 -4,-1.8 3,-2.9 -3,-0.3 4,-0.4 0.955 108.0 51.3 -65.0 -47.5 -40.8 -38.7 18.4 23 23 A L H 3<5S+ 0 0 45 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.835 102.5 62.5 -57.0 -32.4 -44.3 -37.3 18.3 24 24 A G T 3<5S- 0 0 18 -4,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.379 125.6-107.7 -71.6 2.9 -44.4 -38.8 14.8 25 25 A G T < 5S+ 0 0 60 -3,-2.9 2,-0.4 1,-0.2 -3,-0.2 0.920 77.5 126.1 72.4 50.2 -43.9 -42.1 16.6 26 26 A V < - 0 0 7 -5,-0.8 -1,-0.2 -4,-0.4 2,-0.2 -0.998 59.9-122.3-144.6 137.1 -40.3 -42.8 15.6 27 27 A D - 0 0 65 -2,-0.4 -22,-1.0 85,-0.1 2,-0.3 -0.567 37.1-173.6 -78.9 147.1 -37.2 -43.6 17.5 28 28 A V E -b 5 0A 4 83,-0.3 85,-1.9 -2,-0.2 2,-0.5 -0.985 19.3-151.1-147.5 151.3 -34.4 -41.1 16.9 29 29 A M E -bc 6 113A 8 -24,-2.0 -22,-3.3 -2,-0.3 2,-0.6 -0.973 7.8-163.3-130.8 119.0 -30.7 -40.6 17.8 30 30 A V E -bc 7 114A 3 83,-3.4 85,-3.8 -2,-0.5 2,-0.5 -0.895 3.0-163.8-105.3 124.8 -29.0 -37.2 18.2 31 31 A L E +bc 8 115A 2 -24,-2.5 -22,-3.8 -2,-0.6 2,-0.4 -0.934 10.7 179.7-105.0 122.1 -25.3 -37.1 18.1 32 32 A E E - c 0 116A 21 83,-2.7 86,-2.4 -2,-0.5 85,-0.9 -0.995 22.6-152.5-125.5 133.3 -23.8 -33.8 19.4 33 33 A Q S S+ 0 0 126 -2,-0.4 86,-0.1 84,-0.3 -1,-0.1 0.859 75.8 82.5 -73.8 -37.5 -20.0 -33.2 19.5 34 34 A L - 0 0 73 1,-0.1 83,-0.9 84,-0.1 84,-0.2 -0.457 66.2-154.6 -65.8 136.6 -20.1 -30.8 22.5 35 35 A P S S+ 0 0 85 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.841 83.1 20.5 -79.7 -35.3 -20.3 -32.6 25.9 36 36 A Q S S- 0 0 158 2,-0.0 81,-0.0 80,-0.0 0, 0.0 -0.956 102.6 -83.7-132.6 149.9 -22.0 -29.6 27.6 37 37 A R - 0 0 96 -2,-0.3 -26,-0.0 -3,-0.1 60,-0.0 -0.173 42.8-111.2 -59.9 144.7 -23.9 -26.7 25.9 38 38 A T - 0 0 62 1,-0.1 3,-0.1 2,-0.0 -1,-0.1 0.875 25.6-141.9 -38.8 -72.5 -22.0 -23.8 24.6 39 39 A G + 0 0 61 1,-0.7 2,-0.2 212,-0.0 -1,-0.1 0.054 65.3 116.2 116.1 -20.3 -22.9 -21.0 27.0 40 40 A E - 0 0 23 57,-0.1 -1,-0.7 1,-0.1 2,-0.1 -0.524 48.5-165.5 -69.9 148.1 -23.0 -18.5 24.2 41 41 A S + 0 0 26 -2,-0.2 55,-0.1 55,-0.1 -1,-0.1 -0.547 14.8 170.4-139.2 68.1 -26.5 -17.0 23.6 42 42 A R + 0 0 108 53,-0.1 -1,-0.1 -2,-0.1 2,-0.1 0.933 57.6 46.1 -53.4 -72.4 -26.2 -15.3 20.3 43 43 A G S S- 0 0 36 1,-0.0 53,-1.9 52,-0.0 2,-0.5 -0.331 71.5-143.1 -71.9 156.2 -29.8 -14.4 19.4 44 44 A L E -H 95 0B 80 51,-0.2 50,-0.3 52,-0.1 -2,-0.0 -0.938 61.0 -20.8-124.4 108.2 -32.2 -12.7 21.8 45 45 A G E S- 0 0 13 49,-4.4 2,-0.3 -2,-0.5 47,-0.2 -0.136 72.3-100.6 87.8 175.5 -35.9 -13.7 21.6 46 46 A F E -H 91 0B 7 45,-1.1 45,-1.9 242,-0.1 48,-0.1 -0.946 27.9 -96.6-140.2 163.1 -37.9 -15.4 18.9 47 47 A T > - 0 0 10 -2,-0.3 4,-2.7 43,-0.2 43,-0.2 -0.213 39.0-102.8 -76.1 163.2 -40.4 -14.6 16.1 48 48 A A H > S+ 0 0 0 40,-0.5 4,-2.0 41,-0.3 324,-0.1 0.875 121.1 46.4 -46.2 -51.9 -44.2 -14.8 16.2 49 49 A R H > S+ 0 0 2 322,-1.6 4,-2.7 2,-0.3 -1,-0.2 0.833 111.2 51.8 -68.4 -36.5 -44.3 -18.1 14.1 50 50 A T H > S+ 0 0 0 321,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.892 108.9 52.1 -64.5 -40.1 -41.6 -19.6 16.2 51 51 A M H X S+ 0 0 37 -4,-2.7 4,-2.1 1,-0.2 -2,-0.3 0.947 112.0 47.0 -56.9 -43.7 -43.6 -18.7 19.2 52 52 A E H X S+ 0 0 31 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.877 108.4 52.1 -72.8 -36.8 -46.6 -20.4 17.6 53 53 A V H X S+ 0 0 3 -4,-2.7 4,-0.5 2,-0.2 -1,-0.2 0.913 110.1 49.9 -68.1 -38.2 -44.8 -23.6 16.6 54 54 A F H ><>S+ 0 0 0 -4,-2.2 5,-1.7 1,-0.2 3,-1.3 0.931 112.1 49.2 -56.1 -47.0 -43.5 -24.0 20.2 55 55 A D H ><5S+ 0 0 47 -4,-2.1 3,-1.2 1,-0.3 -2,-0.2 0.848 95.7 69.9 -65.4 -37.0 -47.1 -23.5 21.4 56 56 A Q H 3<5S+ 0 0 6 -4,-2.6 -1,-0.3 1,-0.2 356,-0.2 0.763 110.5 36.5 -43.0 -29.0 -48.5 -26.0 18.9 57 57 A R T <<5S- 0 0 14 -3,-1.3 -1,-0.2 -4,-0.5 -2,-0.2 0.408 115.5-106.8-117.4 1.8 -46.7 -28.5 21.1 58 58 A G T < 5S+ 0 0 33 -3,-1.2 -3,-0.2 -4,-0.4 4,-0.2 0.778 79.8 125.9 82.5 29.4 -47.2 -27.1 24.7 59 59 A I > < + 0 0 5 -5,-1.7 3,-0.9 1,-0.2 4,-0.2 0.625 46.9 81.2 -95.5 -19.5 -43.6 -26.0 25.1 60 60 A L G > S+ 0 0 37 -6,-0.2 3,-1.9 1,-0.2 4,-0.2 0.824 80.3 63.7 -64.0 -36.2 -44.2 -22.4 26.0 61 61 A P G > S+ 0 0 103 0, 0.0 3,-1.6 0, 0.0 -1,-0.2 0.853 92.9 64.6 -59.2 -29.3 -44.9 -22.8 29.7 62 62 A A G < S+ 0 0 64 -3,-0.9 -2,-0.2 1,-0.3 -3,-0.1 0.588 90.3 69.9 -67.2 -7.9 -41.4 -24.2 30.3 63 63 A F G < S- 0 0 23 -3,-1.9 -1,-0.3 -4,-0.2 -3,-0.1 0.541 102.8-125.4 -86.7 -9.1 -40.1 -20.7 29.3 64 64 A G < - 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0 0 32 -2,-0.3 -40,-0.5 279,-0.2 -18,-0.2 -0.951 45.9 -95.4-168.3 177.3 -46.3 -9.0 16.5 89 89 A Y - 0 0 61 -20,-2.4 2,-0.3 -2,-0.3 -41,-0.3 0.844 65.5-109.4 -79.6 -39.0 -42.6 -8.9 16.9 90 90 A G E - I 0 69B 6 -21,-0.8 -21,-0.8 -43,-0.2 2,-0.4 -0.958 50.9 -32.8 151.2-161.3 -41.9 -11.9 19.1 91 91 A V E -HI 46 68B 8 -45,-1.9 -45,-1.1 -2,-0.3 -23,-0.2 -0.879 63.2-140.0 -95.0 137.2 -40.8 -12.8 22.6 92 92 A K E S+ 0 0 131 -25,-1.1 -1,-0.1 -2,-0.4 -24,-0.1 0.920 70.2 11.1 -78.3 -60.5 -38.4 -10.2 23.8 93 93 A A E S+ 0 0 62 -26,-0.1 -48,-0.3 -48,-0.1 -1,-0.1 0.847 72.8 134.9 -94.3 -38.8 -35.4 -11.2 25.7 94 94 A V E - 0 0 15 -50,-0.3 -49,-4.4 1,-0.1 2,-0.2 0.237 47.7-137.7 -41.1 117.1 -34.9 -14.9 25.7 95 95 A P E >> -H 44 0B 38 0, 0.0 3,-2.0 0, 0.0 4,-1.8 -0.487 17.9-119.9 -69.5 139.3 -31.3 -15.9 25.0 96 96 A Q H 3> S+ 0 0 16 -53,-1.9 4,-4.1 1,-0.3 5,-0.3 0.859 112.9 63.7 -42.0 -50.3 -30.7 -18.8 22.5 97 97 A S H 3> S+ 0 0 29 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.807 106.0 44.8 -44.4 -36.4 -28.9 -20.8 25.3 98 98 A T H <> S+ 0 0 60 -3,-2.0 4,-3.9 2,-0.2 -2,-0.2 0.927 112.6 49.2 -81.0 -45.1 -32.2 -20.8 27.2 99 99 A T H X S+ 0 0 2 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.935 114.5 46.8 -50.2 -47.5 -34.2 -21.7 24.1 100 100 A E H X S+ 0 0 13 -4,-4.1 4,-2.5 1,-0.2 -2,-0.2 0.928 111.6 51.6 -65.0 -43.5 -31.7 -24.5 23.5 101 101 A S H X S+ 0 0 41 -4,-2.0 4,-2.0 -5,-0.3 -2,-0.2 0.949 110.8 48.5 -49.6 -55.8 -32.0 -25.5 27.1 102 102 A V H X S+ 0 0 8 -4,-3.9 4,-1.9 1,-0.2 -2,-0.2 0.954 111.8 47.3 -53.9 -52.9 -35.7 -25.6 26.8 103 103 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 5,-0.3 0.861 108.5 53.3 -67.4 -42.7 -35.8 -27.8 23.7 104 104 A E H X S+ 0 0 33 -4,-2.5 4,-2.4 -5,-0.2 5,-0.4 0.992 109.5 49.2 -45.3 -66.3 -33.2 -30.3 24.9 105 105 A E H X S+ 0 0 138 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.821 113.2 50.8 -45.9 -37.4 -35.4 -30.9 28.1 106 106 A W H >X S+ 0 0 32 -4,-1.9 4,-1.9 -5,-0.2 3,-0.6 0.997 109.6 43.9 -62.9 -69.7 -38.4 -31.3 25.8 107 107 A A H 3<>S+ 0 0 4 -4,-2.5 5,-2.2 1,-0.3 -2,-0.2 0.816 112.9 53.1 -51.7 -37.6 -37.1 -33.8 23.3 108 108 A L H ><5S+ 0 0 81 -4,-2.4 3,-1.8 -5,-0.3 -1,-0.3 0.931 108.3 51.1 -62.0 -42.2 -35.6 -35.9 26.1 109 109 A G H <<5S+ 0 0 56 -4,-1.6 -2,-0.3 -3,-0.6 -1,-0.2 0.852 105.4 56.6 -56.8 -36.4 -39.1 -35.8 27.7 110 110 A R T 3<5S- 0 0 119 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.385 125.3-106.4 -79.0 4.7 -40.3 -37.0 24.3 111 111 A G T < 5 + 0 0 45 -3,-1.8 -83,-0.3 -5,-0.2 2,-0.3 0.828 64.4 155.7 75.9 34.1 -38.0 -40.0 24.6 112 112 A A < - 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