==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 11-DEC-12 4ICY . COMPND 2 MOLECULE: POLYKETIDE OXYGENASE PGAE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES SP. PGA64; . AUTHOR P.KALLIO,P.PATRIKAINEN,G.BELOGUROV,P.MANTSALA,K.YANG,J.NIEMI . 462 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20773.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 332 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 15.8 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.1 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 . 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 . 37 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 122 26.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.5 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 1 0 1 1 1 0 1 3 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 . 3 5 1 3 1 1 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 4 1 0 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 0 102 0, 0.0 143,-2.2 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 3.3 31.7 52.1 14.7 2 2 A D E +a 144 0A 120 141,-0.2 2,-0.3 26,-0.0 143,-0.2 -0.921 360.0 148.9-140.8 161.3 33.2 51.0 18.0 3 3 A A E -a 145 0A 14 141,-0.8 143,-0.5 -2,-0.3 25,-0.2 -0.896 51.6-111.3-175.2 160.4 32.8 48.5 20.9 4 4 A A E S+ 0 0 24 23,-1.2 143,-1.7 1,-0.3 142,-1.1 0.903 104.7 16.4 -71.0 -39.8 35.3 46.8 23.2 5 5 A V E -ab 147 28A 0 22,-1.8 24,-2.0 141,-0.2 2,-0.5 -0.994 65.8-153.1-136.4 135.8 34.4 43.4 21.6 6 6 A I E -ab 148 29A 3 141,-2.5 143,-3.1 -2,-0.4 2,-0.5 -0.945 12.3-162.7-107.6 130.7 32.7 42.5 18.4 7 7 A V E -ab 149 30A 0 22,-2.8 24,-2.8 -2,-0.5 2,-0.7 -0.947 7.6-149.4-111.1 130.8 30.9 39.1 18.4 8 8 A V E +ab 150 31A 9 141,-3.2 143,-2.6 -2,-0.5 24,-0.2 -0.904 64.9 29.8-104.4 112.2 30.0 37.5 15.0 9 9 A G - 0 0 6 22,-2.8 23,-0.2 -2,-0.7 143,-0.1 0.071 55.4-143.1 115.1 131.6 26.9 35.4 15.2 10 10 A A + 0 0 2 4,-0.1 -1,-0.1 20,-0.1 142,-0.1 -0.225 61.0 118.8-119.7 39.2 23.8 35.4 17.3 11 11 A G S > S- 0 0 22 140,-0.6 4,-2.4 26,-0.0 5,-0.2 -0.150 92.9 -72.7 -76.5-169.3 23.3 31.7 17.7 12 12 A P H > S+ 0 0 14 0, 0.0 4,-2.1 0, 0.0 5,-0.3 0.864 135.6 52.6 -64.2 -31.0 23.4 30.3 21.2 13 13 A A H > S+ 0 0 6 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.961 112.6 44.6 -61.9 -51.1 27.2 30.8 21.5 14 14 A G H > S+ 0 0 0 137,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.868 114.7 47.2 -63.2 -41.5 27.0 34.5 20.5 15 15 A M H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.966 113.7 46.4 -72.0 -50.4 24.0 35.3 22.7 16 16 A M H X S+ 0 0 0 -4,-2.1 4,-2.7 -5,-0.2 -2,-0.2 0.927 114.6 49.3 -50.0 -49.1 25.4 33.6 25.8 17 17 A L H X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.3 5,-0.2 0.927 108.6 52.1 -60.4 -43.6 28.8 35.4 25.2 18 18 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.934 111.9 47.1 -58.1 -45.5 27.1 38.8 24.7 19 19 A G H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.940 112.5 48.5 -60.4 -50.8 25.3 38.3 28.0 20 20 A E H X S+ 0 0 1 -4,-2.7 4,-1.0 1,-0.2 -1,-0.2 0.863 110.7 51.6 -58.9 -37.9 28.5 37.2 29.8 21 21 A L H <>S+ 0 0 0 -4,-2.9 5,-2.5 1,-0.2 3,-0.5 0.907 108.5 51.3 -68.6 -38.6 30.4 40.2 28.4 22 22 A R H ><5S+ 0 0 52 -4,-2.3 3,-2.1 1,-0.2 -2,-0.2 0.897 103.2 57.8 -63.5 -40.7 27.7 42.5 29.6 23 23 A L H 3<5S+ 0 0 45 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.802 105.7 52.0 -59.6 -27.5 27.9 41.1 33.1 24 24 A A T 3<5S- 0 0 28 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.343 123.3-107.6 -89.8 6.7 31.6 42.1 33.0 25 25 A G T < 5 + 0 0 49 -3,-2.1 2,-0.3 1,-0.2 -3,-0.2 0.633 67.4 153.0 80.6 17.3 30.7 45.6 32.0 26 26 A V < - 0 0 1 -5,-2.5 2,-0.7 -6,-0.1 -1,-0.2 -0.577 49.5-125.4 -88.1 137.1 31.9 45.3 28.4 27 27 A E - 0 0 123 -2,-0.3 -22,-1.8 85,-0.1 -23,-1.2 -0.692 41.6-175.0 -74.9 116.7 30.6 47.3 25.5 28 28 A V E -b 5 0A 5 -2,-0.7 85,-2.5 83,-0.3 2,-0.5 -0.971 21.5-169.2-126.0 133.1 29.6 44.5 23.1 29 29 A V E -bc 6 113A 6 -24,-2.0 -22,-2.8 -2,-0.4 2,-0.4 -0.978 10.8-158.3-115.2 126.9 28.3 44.6 19.5 30 30 A V E -bc 7 114A 0 83,-3.0 85,-3.0 -2,-0.5 2,-0.5 -0.897 3.9-154.4-102.5 135.2 27.0 41.4 18.0 31 31 A L E +bc 8 115A 1 -24,-2.8 -22,-2.8 -2,-0.4 2,-0.4 -0.955 17.1 174.6-112.9 118.9 26.8 41.1 14.2 32 32 A E E - c 0 116A 25 83,-2.4 86,-2.5 -2,-0.5 85,-0.9 -0.995 23.9-157.1-129.9 125.9 24.2 38.7 12.8 33 33 A R S S+ 0 0 117 -2,-0.4 86,-0.2 84,-0.3 -1,-0.1 0.817 72.9 84.0 -70.6 -35.1 23.5 38.3 9.0 34 34 A L - 0 0 84 84,-0.1 83,-1.3 1,-0.1 84,-0.3 -0.414 67.9-150.0 -71.1 144.4 20.0 37.0 9.5 35 35 A V S S+ 0 0 114 81,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.890 80.6 16.4 -83.9 -41.9 17.2 39.5 10.0 36 36 A E S S- 0 0 148 80,-0.0 2,-0.3 81,-0.0 -1,-0.1 -0.806 94.1 -85.8-123.3 168.3 15.1 37.2 12.2 37 37 A R - 0 0 42 -2,-0.3 -26,-0.0 1,-0.1 60,-0.0 -0.618 37.9-132.6 -71.9 129.9 15.6 34.0 14.2 38 38 A T - 0 0 73 -2,-0.3 -1,-0.1 1,-0.1 59,-0.0 0.703 21.8-144.9 -62.0 -27.9 15.1 31.0 11.8 39 39 A G + 0 0 44 58,-0.1 -1,-0.1 1,-0.0 58,-0.1 0.618 55.6 130.0 74.6 16.9 12.8 29.2 14.2 40 40 A E - 0 0 49 57,-0.1 184,-0.1 56,-0.0 56,-0.0 0.949 44.2-161.9 -67.8 -54.9 14.1 25.7 13.3 41 41 A S + 0 0 22 54,-0.1 55,-0.2 3,-0.0 -1,-0.0 0.872 20.3 168.5 69.3 40.4 14.8 24.3 16.7 42 42 A R + 0 0 133 53,-0.1 2,-0.2 2,-0.0 -1,-0.0 0.909 62.0 58.5 -52.2 -48.9 17.0 21.5 15.3 43 43 A G S S- 0 0 25 215,-0.0 53,-2.6 2,-0.0 2,-0.4 -0.608 75.6-153.5 -77.6 145.4 18.2 20.6 18.8 44 44 A L E -H 95 0B 102 -2,-0.2 50,-0.2 51,-0.2 49,-0.0 -0.987 54.8 -16.0-116.6 125.0 15.7 19.5 21.5 45 45 A G E - 0 0 8 49,-3.8 2,-0.3 -2,-0.4 47,-0.2 -0.192 68.8-111.8 83.5-179.4 16.5 20.0 25.2 46 46 A F E -H 91 0B 6 45,-1.5 45,-1.7 43,-0.1 48,-0.1 -0.970 27.2 -92.4-155.6 164.0 19.7 20.8 27.0 47 47 A T > - 0 0 13 -2,-0.3 4,-2.2 43,-0.2 44,-0.2 -0.275 35.1-109.9 -80.9 164.5 22.2 19.1 29.3 48 48 A A H > S+ 0 0 1 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.826 120.6 52.7 -58.4 -33.9 22.2 19.3 33.1 49 49 A R H > S+ 0 0 9 295,-1.1 4,-2.8 2,-0.2 -1,-0.2 0.930 107.7 49.6 -72.9 -42.9 25.3 21.4 33.0 50 50 A T H > S+ 0 0 0 294,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.899 110.1 52.1 -53.1 -44.3 23.8 23.9 30.5 51 51 A M H X S+ 0 0 12 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.922 111.0 48.6 -59.6 -43.9 20.8 24.1 32.9 52 52 A E H X S+ 0 0 16 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.891 109.4 50.2 -63.6 -44.0 23.3 24.8 35.7 53 53 A V H < S+ 0 0 2 -4,-2.8 -1,-0.2 2,-0.2 -2,-0.2 0.796 114.2 46.0 -69.9 -24.5 25.1 27.5 33.7 54 54 A F H ><>S+ 0 0 0 -4,-2.0 5,-2.0 -5,-0.2 3,-1.6 0.906 112.5 51.5 -70.9 -49.2 21.7 29.2 33.0 55 55 A D H ><5S+ 0 0 56 -4,-2.8 3,-2.9 1,-0.3 -2,-0.2 0.936 101.5 59.6 -55.3 -48.2 20.7 28.8 36.6 56 56 A Q T 3<5S+ 0 0 7 -4,-2.7 329,-0.3 1,-0.3 -1,-0.3 0.524 109.1 45.7 -67.1 -3.4 23.9 30.5 38.0 57 57 A R T < 5S- 0 0 11 -3,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.277 114.0-114.3-116.1 11.4 23.0 33.6 36.0 58 58 A G T < 5S+ 0 0 31 -3,-2.9 -3,-0.2 -4,-0.2 4,-0.2 0.726 78.3 128.7 67.2 22.5 19.3 33.7 37.0 59 59 A I > < + 0 0 0 -5,-2.0 3,-1.6 1,-0.2 4,-0.3 0.723 45.8 85.7 -79.3 -24.9 18.2 33.0 33.4 60 60 A L G >> S+ 0 0 33 -6,-0.4 3,-1.8 1,-0.3 4,-0.6 0.766 73.7 64.7 -57.5 -35.3 15.9 30.1 34.3 61 61 A P G >4 S+ 0 0 110 0, 0.0 3,-1.1 0, 0.0 -1,-0.3 0.822 91.5 69.1 -59.7 -24.1 12.7 32.0 35.2 62 62 A R G <4 S+ 0 0 102 -3,-1.6 -2,-0.2 1,-0.2 -3,-0.1 0.795 99.6 49.1 -57.8 -29.2 12.6 33.1 31.5 63 63 A F G <4 S- 0 0 25 -3,-1.8 -1,-0.2 -4,-0.3 2,-0.1 0.598 94.2-155.9 -85.9 -14.8 11.9 29.4 30.6 64 64 A G << - 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0 0 23 -3,-1.4 -21,-1.5 -21,-0.4 2,-0.4 -0.365 63.1-130.6 -57.3 122.8 18.7 17.8 31.8 91 91 A A E -HI 46 68B 5 -45,-1.7 -45,-1.5 -23,-0.2 -23,-0.2 -0.682 18.1-157.5 -78.2 130.7 15.8 19.6 30.0 92 92 A K E S+ 0 0 97 -25,-2.6 -1,-0.1 -2,-0.4 -24,-0.1 0.874 71.0 6.9 -81.7 -40.5 14.0 17.1 28.0 93 93 A T E S+ 0 0 72 -26,-0.4 -48,-0.1 2,-0.1 -1,-0.1 0.566 72.6 133.6-127.4 -11.2 12.2 18.9 25.2 94 94 A V E - 0 0 20 -27,-0.2 -49,-3.8 -50,-0.2 2,-0.1 -0.222 55.6-124.6 -56.0 122.5 12.9 22.7 24.9 95 95 A P E >> -H 44 0B 41 0, 0.0 4,-1.6 0, 0.0 3,-1.6 -0.398 18.1-115.9 -67.7 149.3 13.6 23.5 21.1 96 96 A Q H 3> S+ 0 0 20 -53,-2.6 4,-2.6 1,-0.3 5,-0.2 0.852 112.9 56.4 -52.6 -37.8 16.9 25.2 20.3 97 97 A S H 3> S+ 0 0 16 2,-0.2 4,-2.0 -54,-0.2 -1,-0.3 0.729 103.5 52.1 -72.9 -22.1 15.1 28.4 19.0 98 98 A V H <> S+ 0 0 55 -3,-1.6 4,-2.6 2,-0.2 5,-0.2 0.948 111.7 47.8 -73.9 -50.5 13.2 29.0 22.3 99 99 A T H X S+ 0 0 0 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.899 113.2 47.8 -51.4 -47.0 16.5 28.7 24.2 100 100 A E H X S+ 0 0 19 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.934 108.6 55.6 -62.0 -44.1 18.1 31.1 21.7 101 101 A T H X S+ 0 0 48 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.921 109.1 45.8 -54.7 -51.0 15.2 33.4 22.0 102 102 A H H X S+ 0 0 33 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.894 111.7 51.1 -62.3 -41.7 15.6 33.7 25.8 103 103 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.2 -1,-0.2 0.861 109.8 51.0 -65.7 -33.3 19.3 34.2 25.6 104 104 A E H X S+ 0 0 29 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.951 112.9 45.0 -65.2 -43.9 18.8 37.0 23.0 105 105 A Q H X S+ 0 0 105 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.892 113.6 50.4 -70.0 -37.6 16.3 38.7 25.3 106 106 A W H X S+ 0 0 14 -4,-2.8 4,-1.4 2,-0.2 -1,-0.2 0.929 114.2 43.0 -60.7 -50.2 18.6 38.2 28.3 107 107 A A H <>S+ 0 0 0 -4,-2.4 5,-2.3 2,-0.2 4,-0.2 0.856 113.6 51.1 -71.2 -34.9 21.6 39.6 26.6 108 108 A T H ><5S+ 0 0 70 -4,-2.8 3,-2.2 1,-0.2 -2,-0.2 0.948 106.9 54.7 -65.9 -45.9 19.7 42.5 25.0 109 109 A G H 3<5S+ 0 0 66 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.830 104.4 55.5 -53.3 -36.5 18.2 43.4 28.4 110 110 A L T 3<5S- 0 0 57 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.498 130.0 -94.8 -78.3 -4.4 21.8 43.6 29.8 111 111 A G T < 5 + 0 0 43 -3,-2.2 -83,-0.3 1,-0.3 -3,-0.2 0.519 66.5 158.4 106.1 7.7 22.7 46.2 27.1 112 112 A A < - 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