==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-JUN-06 2H7Y . COMPND 2 MOLECULE: TYPE I POLYKETIDE SYNTHASE PIKAIV; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES VENEZUELAE; . AUTHOR J.W.GIRALDES,D.L.AKEY,J.D.KITTENDORF,D.H.SHERMAN,J.S.SMITH, . 555 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24188.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 353 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 60 10.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 1.8 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 . 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 . 22 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 187 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.1 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 2 4 0 0 0 0 2 2 2 0 0 3 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 6 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 0 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 9 A A 0 0 98 0, 0.0 196,-0.5 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 84.9 32.5 33.2 21.9 2 10 A G > - 0 0 37 194,-0.1 4,-1.6 1,-0.1 3,-0.4 -0.341 360.0-102.3 135.8 142.8 31.9 36.2 24.2 3 11 A M H > S+ 0 0 31 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.891 114.9 59.5 -55.2 -45.9 29.6 39.2 24.5 4 12 A F H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.866 106.2 47.5 -55.9 -40.8 32.2 41.7 23.3 5 13 A R H > S+ 0 0 44 -3,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.873 112.0 49.9 -67.8 -38.7 32.5 39.9 19.9 6 14 A A H X S+ 0 0 49 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.923 112.8 47.3 -64.8 -42.3 28.7 39.7 19.6 7 15 A L H X S+ 0 0 1 -4,-3.1 4,-2.4 2,-0.2 -2,-0.2 0.923 112.5 50.0 -61.8 -44.5 28.5 43.4 20.3 8 16 A F H X S+ 0 0 0 -4,-2.6 4,-2.1 -5,-0.2 -2,-0.2 0.901 108.0 52.4 -60.7 -45.8 31.4 44.1 17.8 9 17 A R H X S+ 0 0 118 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.934 112.2 46.0 -55.6 -48.4 29.7 42.1 15.1 10 18 A Q H X S+ 0 0 41 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.883 109.4 54.6 -62.3 -41.4 26.5 44.1 15.6 11 19 A A H <>S+ 0 0 0 -4,-2.4 5,-3.8 2,-0.2 6,-0.2 0.863 111.4 44.5 -62.6 -37.4 28.4 47.4 15.6 12 20 A V H ><5S+ 0 0 6 -4,-2.1 3,-2.2 3,-0.2 -2,-0.2 0.950 112.2 52.0 -69.2 -50.2 30.0 46.6 12.2 13 21 A E H 3<5S+ 0 0 134 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.817 113.8 45.2 -48.8 -38.0 26.6 45.4 10.9 14 22 A D T 3<5S- 0 0 71 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.257 117.3-114.6 -92.9 9.7 25.2 48.8 12.1 15 23 A D T < 5S+ 0 0 99 -3,-2.2 -3,-0.2 -5,-0.1 -2,-0.1 0.915 83.1 118.6 56.3 49.1 28.2 50.8 10.6 16 24 A R >< + 0 0 82 -5,-3.8 4,-2.2 -8,-0.2 -4,-0.2 -0.150 18.4 132.4-135.8 37.3 29.4 51.9 14.1 17 25 A Y H > S+ 0 0 42 -6,-0.2 4,-1.8 1,-0.2 5,-0.1 0.895 75.0 51.5 -56.3 -45.5 32.9 50.3 14.2 18 26 A G H > S+ 0 0 40 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.854 109.1 49.1 -63.4 -39.2 34.5 53.6 15.4 19 27 A E H > S+ 0 0 88 1,-0.2 4,-1.3 2,-0.2 3,-0.2 0.897 110.7 51.2 -68.0 -40.9 32.0 54.0 18.2 20 28 A F H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.840 102.9 58.3 -67.9 -32.7 32.6 50.4 19.4 21 29 A L H X S+ 0 0 19 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.846 104.1 52.9 -63.9 -35.1 36.4 50.8 19.4 22 30 A D H X S+ 0 0 86 -4,-1.2 4,-2.2 -3,-0.2 -1,-0.2 0.869 108.0 51.4 -63.9 -39.3 35.9 53.7 21.9 23 31 A V H X S+ 0 0 9 -4,-1.3 4,-2.9 2,-0.2 5,-0.2 0.942 109.7 48.6 -63.6 -48.1 33.8 51.3 24.1 24 32 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.922 111.2 51.7 -56.9 -44.8 36.5 48.6 24.0 25 33 A A H X S+ 0 0 7 -4,-2.2 4,-0.8 179,-0.2 -1,-0.2 0.915 112.1 44.6 -57.9 -46.3 39.1 51.3 24.9 26 34 A E H >< S+ 0 0 97 -4,-2.2 3,-0.7 1,-0.2 -2,-0.2 0.921 115.1 48.0 -66.7 -43.7 37.0 52.5 27.9 27 35 A A H >< S+ 0 0 0 -4,-2.9 3,-1.8 1,-0.2 -1,-0.2 0.818 99.9 67.6 -65.4 -32.9 36.3 48.9 29.1 28 36 A S H >< S+ 0 0 0 -4,-2.3 3,-2.0 1,-0.3 -1,-0.2 0.781 82.0 75.8 -61.4 -27.8 40.0 47.9 28.7 29 37 A A T << S+ 0 0 17 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.681 91.9 56.0 -52.5 -20.2 40.9 50.2 31.7 30 38 A F T < S+ 0 0 5 -3,-1.8 -1,-0.3 -4,-0.2 263,-0.2 0.161 83.3 102.5-106.0 14.6 39.4 47.6 34.0 31 39 A R S < S- 0 0 28 -3,-2.0 76,-0.0 1,-0.1 259,-0.0 -0.772 89.4 -92.5 -89.9 144.2 41.6 44.7 32.8 32 40 A P - 0 0 60 0, 0.0 76,-2.3 0, 0.0 2,-0.3 -0.324 54.7-157.2 -54.6 140.4 44.5 43.7 35.1 33 41 A Q E -a 108 0A 80 74,-0.3 2,-0.4 -4,-0.1 74,-0.1 -0.810 21.6-134.7-124.0 157.2 47.6 45.6 34.0 34 42 A F E -a 109 0A 3 74,-2.2 76,-2.3 -2,-0.3 77,-0.3 -0.960 15.7-175.2-108.6 136.5 51.5 45.6 34.1 35 43 A A + 0 0 77 -2,-0.4 -1,-0.1 74,-0.2 5,-0.0 0.578 67.7 49.5-108.5 -16.5 53.1 48.9 35.0 36 44 A S S > S- 0 0 45 1,-0.1 3,-0.9 79,-0.0 4,-0.1 -0.963 80.3-126.0-122.9 145.4 56.8 48.0 34.5 37 45 A P G > S+ 0 0 23 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.713 114.2 56.5 -60.7 -22.0 58.4 46.3 31.5 38 46 A E G 3 S+ 0 0 122 1,-0.2 -4,-0.0 3,-0.0 0, 0.0 0.819 99.0 60.4 -72.7 -34.5 59.8 43.7 33.9 39 47 A A G < S+ 0 0 48 -3,-0.9 -1,-0.2 2,-0.0 2,-0.1 0.326 74.0 134.1 -79.9 7.3 56.3 42.9 35.2 40 48 A C < - 0 0 23 -3,-0.6 4,-0.1 -4,-0.1 68,-0.1 -0.395 53.0-144.5 -59.4 130.1 55.1 41.8 31.7 41 49 A S S S+ 0 0 63 66,-0.1 2,-0.3 -2,-0.1 -1,-0.1 0.714 76.6 58.7 -73.7 -24.1 53.2 38.5 32.0 42 50 A E S S- 0 0 37 65,-0.1 2,-0.6 58,-0.0 60,-0.0 -0.723 84.5-117.2-106.2 154.4 54.4 37.0 28.7 43 51 A R - 0 0 202 -2,-0.3 -2,-0.1 1,-0.1 0, 0.0 -0.844 24.0-158.1 -84.9 121.8 57.9 36.3 27.4 44 52 A L + 0 0 10 -2,-0.6 -1,-0.1 74,-0.1 -2,-0.0 0.061 31.1 156.2 -95.0 26.2 58.2 38.5 24.4 45 53 A D - 0 0 72 49,-0.1 78,-0.1 1,-0.1 -2,-0.1 -0.309 43.9-123.4 -53.2 118.7 61.0 36.4 22.8 46 54 A P - 0 0 21 0, 0.0 2,-0.5 0, 0.0 48,-0.2 -0.325 18.9-128.6 -63.5 152.0 60.9 37.1 19.0 47 55 A V E -B 93 0B 80 46,-2.3 46,-2.7 28,-0.0 2,-0.6 -0.905 14.2-129.6-102.8 130.7 60.4 34.2 16.7 48 56 A L E +B 92 0B 104 -2,-0.5 44,-0.2 44,-0.2 3,-0.1 -0.743 33.1 170.1 -79.1 119.1 62.8 33.8 13.8 49 57 A L E + 0 0 44 42,-3.2 2,-0.3 -2,-0.6 43,-0.2 0.578 63.4 17.1-109.7 -16.5 60.7 33.3 10.7 50 58 A A E -B 91 0B 4 41,-1.0 41,-2.0 35,-0.1 2,-0.4 -0.972 68.3-141.3-153.6 153.2 63.2 33.6 8.0 51 59 A G - 0 0 17 -2,-0.3 36,-3.0 39,-0.2 37,-0.4 -0.945 12.3-138.7-122.5 138.9 67.0 33.3 7.9 52 60 A G - 0 0 16 -2,-0.4 37,-0.2 35,-0.2 36,-0.1 -0.253 49.6 -58.4 -81.9 178.4 69.5 35.3 5.8 53 61 A P - 0 0 33 0, 0.0 -1,-0.2 0, 0.0 37,-0.1 -0.322 37.8-134.1 -60.9 138.2 72.5 34.0 4.0 54 62 A T 0 0 134 1,-0.2 -2,-0.1 -3,-0.1 0, 0.0 0.821 360.0 360.0 -57.1 -33.6 75.1 32.2 6.2 55 63 A D 0 0 144 3,-0.0 -1,-0.2 2,-0.0 3,-0.2 0.062 360.0 360.0 -40.9 360.0 77.6 34.3 4.3 56 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 57 65 A A 0 0 73 0, 0.0 2,-0.3 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 37.1 76.5 37.9 8.1 58 66 A E - 0 0 188 -3,-0.2 3,-0.1 3,-0.0 72,-0.0 -0.844 360.0 -14.5-151.1 114.1 78.4 40.9 9.5 59 67 A G S S+ 0 0 59 -2,-0.3 2,-0.4 1,-0.3 71,-0.0 0.692 93.7 140.7 69.8 21.6 76.9 44.3 10.1 60 68 A R - 0 0 75 1,-0.0 -1,-0.3 70,-0.0 2,-0.1 -0.798 55.4-109.0-100.7 136.5 73.8 43.4 8.0 61 69 A A - 0 0 5 -2,-0.4 2,-0.3 69,-0.1 29,-0.3 -0.381 24.9-147.9 -69.3 136.1 70.4 44.6 9.1 62 70 A V E -c 132 0B 13 69,-2.7 71,-2.7 27,-0.1 2,-0.4 -0.799 17.7-122.2 -94.7 144.9 67.8 42.2 10.5 63 71 A L E -cd 133 91B 0 27,-3.1 29,-3.1 -2,-0.3 2,-0.5 -0.720 20.1-163.5 -86.9 134.1 64.1 42.7 10.0 64 72 A V E -cd 134 92B 0 69,-2.9 71,-2.6 -2,-0.4 2,-0.6 -0.961 9.6-149.2-117.5 111.2 61.8 42.9 13.0 65 73 A G E -cd 135 93B 0 27,-3.4 29,-2.6 -2,-0.5 2,-0.8 -0.707 10.1-147.5 -79.8 118.1 58.1 42.4 12.4 66 74 A C E - d 0 94B 1 69,-3.5 71,-0.5 -2,-0.6 78,-0.2 -0.806 20.9-123.9 -91.3 110.8 56.1 44.5 14.8 67 75 A T - 0 0 17 27,-1.6 76,-0.0 -2,-0.8 69,-0.0 -0.303 29.7-127.6 -56.9 132.5 52.8 42.6 15.5 68 76 A G - 0 0 8 6,-0.1 28,-0.1 1,-0.1 70,-0.1 -0.062 16.5-107.3 -78.0-178.0 49.8 44.8 14.8 69 77 A T S S+ 0 0 25 134,-0.1 137,-0.1 3,-0.0 138,-0.1 0.591 70.5 127.9 -88.7 -13.6 46.8 45.6 17.0 70 78 A A > - 0 0 34 1,-0.2 3,-1.9 2,-0.1 130,-0.1 -0.181 57.3-141.5 -57.0 128.2 44.2 43.5 15.1 71 79 A A T 3 S+ 0 0 3 1,-0.3 125,-0.3 129,-0.1 -1,-0.2 0.641 101.4 56.8 -67.7 -14.1 42.4 41.2 17.6 72 80 A N T 3 S+ 0 0 29 123,-0.1 120,-0.3 127,-0.1 -1,-0.3 0.348 95.3 92.2 -93.1 5.1 42.4 38.4 15.0 73 81 A G < + 0 0 25 -3,-1.9 119,-0.1 118,-0.1 -4,-0.0 0.109 37.2 123.1 -86.0-161.6 46.1 38.5 14.7 74 82 A G S > S- 0 0 23 1,-0.1 3,-1.6 -6,-0.0 4,-0.2 -0.977 77.9 -17.8 142.2-152.6 49.0 36.7 16.4 75 83 A P T 3 S+ 0 0 121 0, 0.0 3,-0.4 0, 0.0 4,-0.1 0.672 125.0 64.5 -63.1 -20.0 52.0 34.5 15.3 76 84 A H T > S+ 0 0 64 1,-0.2 3,-1.2 2,-0.1 4,-0.4 0.627 76.9 93.8 -75.5 -13.8 50.4 33.8 11.8 77 85 A E T < S+ 0 0 50 -3,-1.6 4,-0.3 1,-0.2 3,-0.2 0.832 93.0 28.5 -49.3 -47.6 50.7 37.5 10.8 78 86 A F T 3> S+ 0 0 3 -3,-0.4 4,-3.3 -4,-0.2 -1,-0.2 0.313 87.7 104.9-103.3 8.2 54.1 37.5 9.0 79 87 A L H <> S+ 0 0 89 -3,-1.2 4,-1.4 1,-0.2 -1,-0.2 0.918 85.7 41.0 -59.2 -49.3 54.2 34.0 7.7 80 88 A R H > S+ 0 0 155 -4,-0.4 4,-0.6 -3,-0.2 3,-0.3 0.944 119.2 44.9 -63.3 -49.1 53.4 34.8 4.1 81 89 A L H >4 S+ 0 0 3 -4,-0.3 3,-1.2 1,-0.2 4,-0.3 0.909 108.6 58.1 -60.8 -45.1 55.7 37.9 4.0 82 90 A S H >X S+ 0 0 3 -4,-3.3 3,-2.4 1,-0.3 4,-0.7 0.829 91.5 67.2 -59.4 -36.3 58.6 36.2 5.8 83 91 A T H >< S+ 0 0 98 -4,-1.4 3,-0.9 1,-0.3 -1,-0.3 0.847 96.1 58.3 -54.2 -33.1 58.9 33.4 3.2 84 92 A S T << S+ 0 0 37 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.600 102.3 54.3 -73.5 -11.3 60.1 36.1 0.7 85 93 A F T X> S+ 0 0 0 -3,-2.4 3,-2.7 -4,-0.3 4,-2.4 0.535 77.5 120.0 -94.5 -10.9 63.0 37.0 3.1 86 94 A Q T << S+ 0 0 88 -3,-0.9 -34,-0.2 -4,-0.7 4,-0.1 -0.367 88.2 8.9 -58.1 129.3 64.3 33.4 3.3 87 95 A E T 34 S+ 0 0 117 -36,-3.0 -1,-0.3 2,-0.1 -35,-0.2 0.570 128.8 65.8 69.4 12.3 67.9 33.5 2.1 88 96 A E T <4 S- 0 0 88 -3,-2.7 2,-0.3 -37,-0.4 -36,-0.2 0.646 108.8 -9.0-121.9 -56.1 67.8 37.3 2.0 89 97 A R < - 0 0 2 -4,-2.4 -1,-0.4 -38,-0.2 2,-0.2 -0.986 66.4-102.9-144.0 151.4 67.5 38.6 5.6 90 98 A D - 0 0 63 -2,-0.3 -27,-3.1 -29,-0.3 2,-0.4 -0.577 38.2-161.6 -65.3 138.6 66.8 37.4 9.1 91 99 A F E -Bd 50 63B 0 -41,-2.0 -42,-3.2 -2,-0.2 -41,-1.0 -0.982 8.0-173.9-131.1 114.1 63.2 38.2 10.0 92 100 A L E -Bd 48 64B 18 -29,-3.1 -27,-3.4 -2,-0.4 2,-0.5 -0.912 12.6-150.4-106.6 135.1 62.1 38.2 13.7 93 101 A A E -Bd 47 65B 13 -46,-2.7 -46,-2.3 -2,-0.4 -27,-0.2 -0.946 11.6-157.7-105.8 122.9 58.5 38.6 14.7 94 102 A V E - d 0 66B 0 -29,-2.6 -27,-1.6 -2,-0.5 -49,-0.1 -0.882 15.7-126.2-102.5 127.9 58.0 40.3 18.1 95 103 A P - 0 0 42 0, 0.0 -51,-0.0 0, 0.0 -1,-0.0 -0.278 18.4-122.6 -66.8 155.0 54.7 39.7 20.0 96 104 A L > - 0 0 5 -28,-0.1 3,-1.3 -30,-0.1 4,-0.1 -0.915 34.6-111.2 -99.8 123.6 52.6 42.7 21.2 97 105 A P T 3 S+ 0 0 0 0, 0.0 18,-0.1 0, 0.0 22,-0.0 -0.217 96.9 33.4 -59.0 135.2 52.1 42.6 25.0 98 106 A G T 3 S+ 0 0 4 10,-0.1 104,-0.2 3,-0.1 8,-0.1 0.268 92.9 88.2 106.5 -9.7 48.6 41.9 26.2 99 107 A Y < + 0 0 27 -3,-1.3 2,-0.1 103,-0.1 100,-0.1 0.398 68.6 106.0 -97.3 2.3 47.4 39.5 23.4 100 108 A G - 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