==== 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 LYASE 25-SEP-09 3K0Z . COMPND 2 MOLECULE: PUTATIVE POLYKETIDE CYCLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 298 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13844.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 213 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 23.2 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 . 6 2.0 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 . 20 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 24.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 2 0 0 0 0 1 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 2 1 1 0 2 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 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 28 A E 0 0 171 0, 0.0 2,-0.5 0, 0.0 25,-0.1 0.000 360.0 360.0 360.0 147.1 29.6 67.5 26.2 2 29 A V - 0 0 19 23,-0.1 2,-0.8 24,-0.0 21,-0.1 -0.789 360.0-137.9 -95.1 131.6 27.2 65.2 24.4 3 30 A Q - 0 0 169 -2,-0.5 2,-0.1 1,-0.0 27,-0.1 -0.779 29.0-140.3 -86.0 112.3 28.6 62.0 22.9 4 31 A L - 0 0 46 -2,-0.8 2,-0.2 1,-0.1 6,-0.1 -0.385 14.5-106.8 -77.0 151.6 26.8 61.8 19.5 5 32 A L > - 0 0 42 4,-0.2 3,-0.6 -2,-0.1 2,-0.1 -0.529 36.7-126.9 -76.0 137.0 25.5 58.6 17.9 6 33 A K T 3 S+ 0 0 84 -2,-0.2 -1,-0.1 1,-0.2 0, 0.0 -0.448 86.0 28.8 -83.1 157.6 27.6 57.4 15.0 7 34 A E T 3 S+ 0 0 199 1,-0.2 -1,-0.2 -2,-0.1 -2,-0.0 0.686 104.0 89.8 64.2 26.4 26.2 56.6 11.6 8 35 A X S < S- 0 0 49 -3,-0.6 -1,-0.2 32,-0.0 26,-0.1 -0.916 95.4 -69.4-139.9 158.2 23.3 59.1 12.0 9 36 A P - 0 0 17 0, 0.0 -4,-0.2 0, 0.0 28,-0.1 -0.309 49.3-148.5 -54.3 132.0 23.3 62.8 11.1 10 37 A K - 0 0 102 -6,-0.1 79,-0.3 79,-0.1 2,-0.0 -0.899 20.6-111.2-104.8 129.6 25.5 64.9 13.4 11 38 A P - 0 0 16 0, 0.0 79,-0.2 0, 0.0 3,-0.1 -0.387 14.9-151.0 -59.3 135.3 24.7 68.5 14.2 12 39 A K S S+ 0 0 113 77,-2.0 2,-0.3 1,-0.2 79,-0.2 0.748 84.9 11.2 -76.3 -27.2 27.1 70.9 12.6 13 40 A A S S- 0 0 45 77,-0.3 79,-1.3 76,-0.2 2,-0.3 -0.976 72.8-175.9-146.7 148.6 26.4 73.4 15.5 14 41 A X E -a 92 0A 65 -2,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.988 16.8-163.5-148.2 146.2 24.7 73.0 18.8 15 42 A T E -a 93 0A 33 77,-2.4 79,-3.5 -2,-0.3 2,-0.5 -0.993 17.6-170.5-125.9 120.5 23.6 75.0 21.8 16 43 A I E -a 94 0A 48 -2,-0.4 79,-0.2 77,-0.2 77,-0.1 -0.954 29.8-113.8-118.3 126.6 22.7 73.1 24.9 17 44 A D > - 0 0 4 77,-2.8 3,-1.5 -2,-0.5 8,-0.1 -0.316 25.1-141.8 -48.9 117.3 21.2 74.5 28.1 18 45 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.2 0, 0.0 7,-0.1 0.658 95.0 67.2 -61.7 -18.1 23.9 74.1 30.8 19 46 A S T 3 S+ 0 0 66 2,-0.1 2,-0.2 0, 0.0 -2,-0.1 0.676 79.0 95.7 -80.7 -18.1 21.3 73.2 33.4 20 47 A L S < S- 0 0 26 -3,-1.5 2,-0.0 74,-0.1 -4,-0.0 -0.507 81.3-118.4 -71.7 138.9 20.5 69.9 31.7 21 48 A S > - 0 0 53 -2,-0.2 4,-3.1 1,-0.1 5,-0.3 -0.321 28.7-105.6 -65.9 158.7 22.3 66.9 33.1 22 49 A Q H > S+ 0 0 108 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.892 123.6 49.4 -50.3 -46.3 24.6 65.0 30.7 23 50 A K H > S+ 0 0 140 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.921 111.5 48.0 -63.6 -44.7 22.1 62.2 30.5 24 51 A E H > S+ 0 0 87 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.936 114.4 45.8 -63.3 -45.1 19.1 64.6 29.9 25 52 A A H X S+ 0 0 4 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.918 112.9 51.0 -62.3 -40.8 21.0 66.5 27.2 26 53 A T H X S+ 0 0 29 -4,-2.2 4,-2.7 -5,-0.3 5,-0.2 0.901 107.8 50.6 -66.9 -42.6 22.2 63.3 25.5 27 54 A E H X S+ 0 0 52 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.864 112.1 47.9 -69.6 -29.3 18.8 61.7 25.3 28 55 A X H X S+ 0 0 7 -4,-1.6 4,-1.9 -5,-0.2 -2,-0.2 0.922 114.0 46.1 -71.2 -43.8 17.3 64.8 23.7 29 56 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.937 112.4 51.6 -65.3 -42.5 20.2 65.1 21.1 30 57 A H H X S+ 0 0 31 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.866 106.8 52.8 -64.0 -36.5 20.0 61.3 20.4 31 58 A A H X S+ 0 0 0 -4,-1.6 4,-2.3 -5,-0.2 -1,-0.2 0.926 110.9 48.1 -64.6 -41.3 16.2 61.5 19.7 32 59 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.934 110.5 51.1 -62.7 -44.3 16.9 64.3 17.3 33 60 A Q H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.910 112.7 45.3 -60.6 -42.5 19.7 62.3 15.6 34 61 A R H X S+ 0 0 54 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.857 110.9 53.9 -68.8 -38.2 17.3 59.3 15.2 35 62 A F H X S+ 0 0 3 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.937 113.8 40.7 -63.0 -46.9 14.5 61.5 14.0 36 63 A Y H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.805 110.1 59.4 -76.6 -24.3 16.8 63.0 11.2 37 64 A A H X S+ 0 0 5 -4,-2.4 4,-2.4 -5,-0.2 6,-0.4 0.901 106.7 49.4 -58.9 -42.1 18.3 59.5 10.5 38 65 A F H X S+ 0 0 3 -4,-1.9 4,-3.5 2,-0.2 -2,-0.2 0.959 111.4 46.5 -64.0 -49.7 14.8 58.4 9.7 39 66 A W H < S+ 0 0 36 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.869 116.2 47.0 -61.3 -32.5 14.2 61.4 7.4 40 67 A D H < S+ 0 0 51 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.860 130.2 19.0 -73.9 -34.2 17.6 60.7 5.8 41 68 A T H < S- 0 0 66 -4,-2.4 -3,-0.2 -5,-0.1 -2,-0.2 0.701 83.1-133.3-110.9 -27.6 17.0 56.9 5.4 42 69 A G < + 0 0 21 -4,-3.5 2,-1.1 -5,-0.3 -4,-0.1 0.611 46.4 158.9 74.4 11.3 13.3 56.0 5.6 43 70 A K > - 0 0 43 -6,-0.4 3,-2.0 -5,-0.2 4,-0.4 -0.567 26.1-164.1 -72.6 99.5 14.2 53.1 8.0 44 71 A E G > S+ 0 0 77 -2,-1.1 3,-1.2 1,-0.3 -1,-0.2 0.719 79.4 74.0 -61.3 -21.8 10.9 52.5 9.7 45 72 A E G 3 S+ 0 0 128 1,-0.3 4,-0.3 2,-0.2 -1,-0.3 0.716 88.3 64.7 -65.6 -16.8 12.4 50.5 12.6 46 73 A L G X> S+ 0 0 18 -3,-2.0 3,-1.2 1,-0.2 4,-0.8 0.792 84.4 77.5 -71.3 -29.9 13.7 53.9 13.9 47 74 A I H X> S+ 0 0 8 -3,-1.2 4,-2.6 -4,-0.4 3,-1.8 0.936 93.6 43.4 -54.1 -55.9 10.2 55.2 14.6 48 75 A P H 34 S+ 0 0 82 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.682 113.7 53.8 -66.6 -11.7 9.4 53.4 17.7 49 76 A Q H <4 S+ 0 0 97 -3,-1.2 -2,-0.2 -4,-0.3 -3,-0.1 0.553 120.2 32.4 -88.2 -7.6 12.9 54.2 19.1 50 77 A T H << S+ 0 0 2 -3,-1.8 79,-2.7 -4,-0.8 2,-0.3 0.775 116.4 36.9-119.7 -42.9 12.4 57.9 18.4 51 78 A V E < S-b 129 0A 4 -4,-2.6 -1,-0.2 77,-0.2 79,-0.2 -0.830 79.7-107.5-118.0 155.9 8.8 59.0 18.8 52 79 A T E > - 0 0 42 77,-2.1 3,-2.1 -2,-0.3 16,-0.1 -0.400 36.2-108.6 -77.8 160.8 6.0 57.9 21.3 53 80 A E E 3 S+ 0 0 100 1,-0.3 15,-0.4 -2,-0.1 -1,-0.1 0.806 121.1 49.6 -64.1 -25.9 3.2 55.8 20.0 54 81 A N E 3 S+ 0 0 137 13,-0.1 -1,-0.3 14,-0.1 13,-0.1 0.030 80.6 161.0 -99.4 22.8 0.9 58.8 20.3 55 82 A F E < - 0 0 6 -3,-2.1 2,-0.4 74,-0.1 76,-0.2 -0.130 21.3-160.3 -45.6 134.5 3.2 61.2 18.5 56 83 A F E -b 131 0A 94 74,-1.5 76,-1.8 11,-0.1 2,-0.7 -0.983 13.8-151.1-134.3 122.8 1.3 64.3 17.2 57 84 A D E -b 132 0A 4 -2,-0.4 3,-0.5 74,-0.2 76,-0.2 -0.839 5.5-168.2 -91.5 114.3 2.2 66.7 14.5 58 85 A H S S+ 0 0 77 74,-2.8 75,-0.2 -2,-0.7 -1,-0.1 0.565 86.6 44.1 -74.6 -10.1 0.7 70.1 15.2 59 86 A T S S- 0 0 24 73,-0.4 -1,-0.2 2,-0.0 75,-0.1 -0.493 80.6-177.8-135.5 63.0 1.6 71.4 11.7 60 87 A L - 0 0 63 -3,-0.5 3,-0.1 1,-0.1 6,-0.1 -0.476 27.3-122.3 -78.5 119.2 0.6 68.5 9.5 61 88 A P > - 0 0 36 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 -0.236 42.7 -88.3 -53.7 147.9 1.3 69.1 5.7 62 89 A K T 3 S+ 0 0 112 1,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.451 117.2 18.9 -61.9 132.7 -1.8 68.8 3.6 63 90 A G T 3 S+ 0 0 71 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.136 94.7 118.7 94.0 -18.9 -2.2 65.1 2.6 64 91 A R < - 0 0 41 -3,-2.0 -1,-0.3 1,-0.0 6,-0.1 -0.703 64.4-125.9 -83.2 127.7 0.0 63.8 5.4 65 92 A P - 0 0 40 0, 0.0 9,-0.1 0, 0.0 8,-0.1 -0.356 30.3-104.0 -62.1 151.1 -1.8 61.4 7.8 66 93 A Q S S+ 0 0 61 3,-0.1 4,-0.5 4,-0.1 3,-0.3 -0.359 76.9 7.2 -71.1 153.1 -1.5 62.2 11.5 67 94 A G S >> S- 0 0 15 1,-0.2 4,-1.0 2,-0.2 3,-0.9 -0.057 114.0 -29.8 83.9-167.4 0.8 60.2 13.7 68 95 A T H >> S+ 0 0 40 -15,-0.4 4,-1.6 1,-0.3 3,-0.7 0.851 131.4 60.3 -58.5 -34.5 3.5 57.6 13.3 69 96 A E H 3> S+ 0 0 133 -3,-0.3 4,-1.8 1,-0.3 -1,-0.3 0.826 101.9 55.4 -66.5 -26.9 1.7 56.3 10.2 70 97 A G H <> S+ 0 0 1 -3,-0.9 4,-2.2 -4,-0.5 -1,-0.3 0.755 101.0 56.6 -74.7 -28.2 2.2 59.7 8.6 71 98 A L H < S+ 0 0 78 -4,-2.8 3,-1.0 1,-0.2 4,-0.5 0.927 107.4 50.9 -65.5 -45.9 5.9 59.5 -0.7 78 105 A F H >X S+ 0 0 55 -4,-2.6 4,-2.6 1,-0.2 3,-1.6 0.919 105.4 56.3 -57.3 -44.4 8.8 61.9 -1.1 79 106 A R H 3< S+ 0 0 62 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.672 91.5 71.4 -68.1 -15.5 11.1 59.3 -2.6 80 107 A K T << S+ 0 0 157 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.774 116.5 21.9 -66.4 -28.7 8.6 58.6 -5.4 81 108 A I T <4 S+ 0 0 100 -3,-1.6 -2,-0.2 -4,-0.5 -1,-0.1 0.749 140.4 24.1-104.1 -41.1 9.6 62.1 -6.9 82 109 A V < + 0 0 1 -4,-2.6 -2,-0.2 1,-0.1 -1,-0.1 -0.672 61.3 159.0-129.2 76.2 13.0 62.7 -5.4 83 110 A P + 0 0 94 0, 0.0 2,-1.6 0, 0.0 -1,-0.1 0.811 67.2 72.2 -70.0 -28.4 14.7 59.5 -4.4 84 111 A N S S+ 0 0 69 24,-0.4 24,-1.8 -5,-0.1 2,-0.3 -0.648 75.1 133.4 -86.2 84.5 18.2 61.1 -4.5 85 112 A I E - C 0 107A 12 -2,-1.6 2,-0.3 22,-0.2 22,-0.2 -0.976 33.3-173.3-137.9 145.6 17.6 63.0 -1.2 86 113 A H E - C 0 106A 88 20,-1.7 20,-2.3 -2,-0.3 2,-0.4 -0.994 10.8-149.1-144.8 140.8 19.8 63.5 1.9 87 114 A C E + C 0 105A 4 -2,-0.3 2,-0.3 18,-0.2 18,-0.2 -0.951 14.6 179.7-119.5 130.5 19.1 65.3 5.3 88 115 A E E - C 0 104A 90 16,-2.5 16,-2.3 -2,-0.4 2,-0.7 -0.942 28.2-125.4-127.0 147.0 21.7 67.0 7.5 89 116 A I E + C 0 103A 1 -2,-0.3 -77,-2.0 -79,-0.3 14,-0.2 -0.848 25.1 179.3 -93.0 110.1 21.3 68.8 10.8 90 117 A E E + 0 0 40 12,-2.7 2,-0.3 -2,-0.7 -77,-0.3 0.858 68.1 0.5 -77.0 -36.7 22.7 72.3 10.5 91 118 A D E - C 0 102A 4 11,-1.4 11,-2.4 -79,-0.2 2,-0.4 -0.993 56.3-163.1-157.4 141.2 22.0 73.5 14.1 92 119 A L E -aC 14 101A 0 -79,-1.3 -77,-2.4 -2,-0.3 2,-0.5 -0.973 4.7-167.7-130.2 121.7 20.4 72.0 17.2 93 120 A L E -aC 15 100A 2 7,-2.9 7,-2.5 -2,-0.4 2,-0.5 -0.937 9.7-168.2-113.5 117.3 19.2 74.2 20.2 94 121 A V E +aC 16 99A 0 -79,-3.5 -77,-2.8 -2,-0.5 2,-0.3 -0.915 19.8 145.9-116.7 117.2 18.4 72.2 23.3 95 122 A V E > - C 0 98A 2 3,-2.4 3,-2.6 -2,-0.5 2,-0.1 -0.985 62.0 -31.6-155.3 135.0 16.6 73.8 26.3 96 123 A G T 3 S- 0 0 22 -2,-0.3 69,-0.0 1,-0.3 -79,-0.0 -0.384 123.7 -30.6 57.4-121.3 14.1 72.6 28.9 97 124 A D T 3 S+ 0 0 101 -2,-0.1 27,-2.8 -3,-0.0 2,-0.3 0.143 121.0 93.4-109.7 19.0 12.0 69.9 27.2 98 125 A K E < -CD 95 123A 22 -3,-2.6 -3,-2.4 25,-0.2 2,-0.4 -0.832 50.0-167.7-120.8 144.9 12.3 71.4 23.7 99 126 A V E -CD 94 122A 0 23,-2.4 23,-3.2 -2,-0.3 2,-0.5 -0.998 6.6-159.6-128.6 128.3 14.7 70.9 20.8 100 127 A T E -CD 93 121A 2 -7,-2.5 -7,-2.9 -2,-0.4 2,-0.4 -0.951 13.0-170.3-104.3 129.4 14.9 73.2 17.7 101 128 A A E -CD 92 120A 0 19,-2.6 19,-2.8 -2,-0.5 2,-0.5 -0.975 13.3-159.6-118.1 135.9 16.5 71.7 14.6 102 129 A R E -CD 91 119A 41 -11,-2.4 -12,-2.7 -2,-0.4 -11,-1.4 -0.973 23.4-165.0-110.7 123.4 17.5 73.5 11.5 103 130 A L E -CD 89 118A 1 15,-2.7 15,-1.7 -2,-0.5 2,-0.4 -0.690 19.0-153.7-111.6 152.0 17.8 71.1 8.6 104 131 A S E -CD 88 117A 14 -16,-2.3 -16,-2.5 -2,-0.2 2,-0.5 -0.992 10.6-165.5-120.4 132.3 19.3 71.1 5.1 105 132 A F E +CD 87 116A 26 11,-3.0 11,-2.4 -2,-0.4 2,-0.3 -0.993 16.4 172.2-116.9 124.6 17.9 68.7 2.4 106 133 A T E +CD 86 115A 49 -20,-2.3 -20,-1.7 -2,-0.5 2,-0.3 -0.936 16.9 99.4-134.8 152.6 20.0 68.2 -0.7 107 134 A G E -CD 85 114A 14 7,-2.1 7,-2.4 -2,-0.3 2,-0.3 -0.947 56.3 -76.5 171.4-147.0 19.9 66.0 -3.8 108 135 A T E - 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