==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 11-OCT-96 1SE3 . COMPND 2 MOLECULE: STAPHYLOCOCCAL ENTEROTOXIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR S.SWAMINATHAN,M.SAX . 239 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11752.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 150 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 51 21.3 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 . 4 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 11.3 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+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 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 PARALLEL BRIDGES PER LADDER . 3 0 2 1 2 0 1 1 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 1 0 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 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 E 0 0 116 0, 0.0 2,-0.3 0, 0.0 193,-0.3 0.000 360.0 360.0 360.0 110.5 22.7 17.4 81.8 2 2 A S + 0 0 77 191,-0.3 193,-0.6 193,-0.2 191,-0.0 -0.849 360.0 96.6-149.7 107.5 25.8 18.2 83.9 3 3 A Q S S- 0 0 68 -2,-0.3 0, 0.0 191,-0.1 0, 0.0 -0.468 92.3 -91.9-177.6 106.9 27.0 21.6 85.0 4 4 A P - 0 0 108 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.103 50.1-115.1 -34.4 117.9 25.6 22.0 88.5 5 5 A D - 0 0 79 1,-0.1 2,-0.4 -4,-0.1 192,-0.0 0.035 39.1 -86.0 -53.5 164.8 22.2 23.7 88.0 6 6 A P - 0 0 14 0, 0.0 -1,-0.1 0, 0.0 180,-0.0 -0.677 38.0-138.8 -80.7 129.7 21.8 27.2 89.5 7 7 A K >> - 0 0 114 -2,-0.4 3,-2.4 -3,-0.1 4,-0.9 -0.691 30.6-107.6 -79.9 142.4 20.8 27.1 93.1 8 8 A P T 34 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.689 120.2 48.3 -43.8 -28.0 18.1 29.8 93.6 9 9 A D T 34 S+ 0 0 122 1,-0.1 0, 0.0 0, 0.0 0, 0.0 0.577 98.7 71.1 -91.7 -7.6 20.6 32.0 95.6 10 10 A E T <4 S+ 0 0 105 -3,-2.4 -1,-0.1 2,-0.1 0, 0.0 0.913 81.6 84.3 -70.5 -49.6 23.3 31.6 93.0 11 11 A L S < S- 0 0 13 -4,-0.9 2,-0.2 1,-0.1 175,-0.1 -0.074 84.4-106.3 -58.4 154.3 21.7 33.8 90.3 12 12 A H - 0 0 61 189,-0.2 2,-0.5 173,-0.2 173,-0.2 -0.529 28.5-132.0 -79.6 150.2 21.9 37.6 90.1 13 13 A K - 0 0 51 -2,-0.2 3,-0.4 1,-0.1 171,-0.2 -0.907 0.9-148.6-106.2 131.1 18.9 39.6 91.0 14 14 A S S > S+ 0 0 4 169,-2.2 3,-1.9 -2,-0.5 -1,-0.1 0.854 99.9 61.2 -63.7 -34.0 17.9 42.4 88.6 15 15 A S T 3 S+ 0 0 56 1,-0.3 -1,-0.2 168,-0.2 168,-0.1 0.882 97.8 58.7 -61.3 -33.8 16.6 44.4 91.6 16 16 A K T 3 S+ 0 0 126 -3,-0.4 189,-1.9 186,-0.1 2,-0.6 0.421 91.0 81.3 -76.2 1.4 20.1 44.4 93.0 17 17 A F B < +a 205 0A 16 -3,-1.9 189,-0.2 187,-0.3 4,-0.1 -0.950 55.7 177.8-108.9 121.6 21.4 46.1 89.8 18 18 A T + 0 0 108 187,-2.6 2,-0.2 -2,-0.6 188,-0.1 -0.088 47.6 89.1-117.5 39.4 20.7 49.8 90.0 19 19 A G S S- 0 0 8 186,-0.3 189,-0.2 188,-0.1 4,-0.2 -0.611 95.6 -60.7-145.1 91.2 22.2 51.1 86.8 20 20 A L > - 0 0 66 -2,-0.2 3,-1.3 158,-0.1 158,-0.2 0.938 36.7-155.5 43.0 95.0 20.5 51.5 83.4 21 21 A M T >> S+ 0 0 4 156,-0.6 4,-2.1 1,-0.3 3,-2.1 0.685 84.1 84.6 -71.1 -11.4 19.4 48.1 82.2 22 22 A E H 3> S+ 0 0 56 155,-2.1 4,-2.5 1,-0.3 -1,-0.3 0.818 78.9 63.0 -59.6 -33.5 19.6 49.6 78.7 23 23 A N H <4 S+ 0 0 33 -3,-1.3 -1,-0.3 154,-0.2 4,-0.2 0.659 110.1 40.8 -66.5 -17.8 23.3 48.8 78.6 24 24 A M H <> S+ 0 0 0 -3,-2.1 4,-0.6 153,-0.2 3,-0.5 0.737 110.3 57.8 -95.8 -36.3 22.2 45.2 78.8 25 25 A K H >< S+ 0 0 40 -4,-2.1 3,-2.3 1,-0.2 4,-0.3 0.968 98.2 60.4 -58.9 -53.8 19.3 45.6 76.4 26 26 A V G >< S+ 0 0 54 -4,-2.5 3,-0.9 1,-0.3 -1,-0.2 0.721 93.0 63.2 -45.8 -36.5 21.4 46.8 73.5 27 27 A L G 34 S+ 0 0 5 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.777 117.6 31.0 -64.9 -24.7 23.6 43.7 73.3 28 28 A Y G << S+ 0 0 0 -3,-2.3 -1,-0.3 -4,-0.6 -2,-0.2 0.250 96.8 102.3-119.3 14.4 20.5 41.8 72.4 29 29 A D S < S- 0 0 44 -3,-0.9 137,-0.1 -4,-0.3 138,-0.0 -0.016 99.0 -66.1 -77.5-160.0 18.4 44.4 70.6 30 30 A D S S+ 0 0 89 136,-0.1 -3,-0.0 2,-0.0 136,-0.0 0.857 110.3 81.9 -60.0 -41.0 18.2 44.3 66.8 31 31 A N + 0 0 79 -5,-0.1 2,-0.3 57,-0.0 57,-0.1 -0.231 51.0 132.2 -67.3 154.2 21.8 45.1 66.0 32 32 A H - 0 0 52 55,-0.1 2,-0.4 2,-0.1 55,-0.2 -0.928 54.7 -83.9 175.9 170.5 24.6 42.4 66.1 33 33 A V E +B 86 0B 0 53,-2.5 53,-1.6 -2,-0.3 2,-0.3 -0.780 47.2 159.2 -97.7 138.6 27.6 41.1 64.0 34 34 A S E +B 85 0B 65 -2,-0.4 2,-0.3 51,-0.2 51,-0.2 -0.869 0.4 152.8-160.0 123.8 27.0 38.6 61.3 35 35 A A E -B 84 0B 14 49,-2.1 49,-3.3 -2,-0.3 2,-0.4 -0.983 25.0-146.8-150.9 147.3 29.1 37.8 58.3 36 36 A I E S+B 83 0B 103 -2,-0.3 47,-0.2 47,-0.2 -2,-0.0 -0.985 73.5 5.9-128.7 128.6 29.5 34.7 56.3 37 37 A N E S+ 0 0 78 45,-0.7 2,-0.3 -2,-0.4 46,-0.2 0.939 85.3 146.8 73.3 51.2 32.6 33.3 54.5 38 38 A V E -B 82 0B 29 44,-2.8 44,-3.2 -3,-0.2 2,-0.4 -0.776 34.3-150.3-111.8 160.1 35.1 35.9 55.9 39 39 A K - 0 0 64 -2,-0.3 13,-0.4 42,-0.2 42,-0.1 -0.981 30.8 -96.8-132.0 141.1 38.8 35.5 56.7 40 40 A S - 0 0 1 37,-0.5 11,-0.2 40,-0.5 39,-0.1 -0.285 31.6-172.0 -56.2 141.4 40.9 37.3 59.3 41 41 A I - 0 0 66 9,-2.7 2,-0.3 1,-0.2 10,-0.2 0.503 64.3 -5.7-110.6 -13.6 42.9 40.2 57.8 42 42 A D B -D 50 0C 31 8,-1.1 8,-2.5 64,-0.1 2,-0.3 -0.909 60.3-134.0-163.0-176.3 45.0 41.2 60.8 43 43 A Q - 0 0 51 61,-0.3 6,-0.1 -2,-0.3 3,-0.1 -0.950 9.4-172.7-151.2 153.9 45.6 40.5 64.5 44 44 A F S S+ 0 0 43 1,-0.7 2,-0.3 -2,-0.3 60,-0.3 0.654 76.2 13.2-114.3 -63.4 46.1 42.7 67.5 45 45 A L S > S- 0 0 57 1,-0.0 3,-2.2 26,-0.0 -1,-0.7 -0.793 87.1-101.7-112.7 161.8 47.0 40.5 70.4 46 46 A Y T 3 S+ 0 0 147 -2,-0.3 29,-0.1 1,-0.3 28,-0.1 0.642 121.5 52.1 -57.7 -16.2 48.1 36.9 70.2 47 47 A F T 3 S+ 0 0 51 27,-0.1 21,-2.6 21,-0.1 -1,-0.3 0.294 104.4 65.0-105.1 9.8 44.6 35.9 71.3 48 48 A D E < - E 0 67C 0 -3,-2.2 2,-0.3 19,-0.2 19,-0.2 -0.710 56.9-152.5-127.2 176.9 42.5 37.9 68.7 49 49 A L E - E 0 66C 0 17,-1.6 17,-2.3 -2,-0.2 2,-0.5 -0.979 16.0-138.4-147.5 135.6 41.7 38.3 65.0 50 50 A I E -DE 42 65C 0 -8,-2.5 -9,-2.7 -2,-0.3 -8,-1.1 -0.869 20.9-165.1-102.9 131.3 40.6 41.3 63.1 51 51 A Y E - E 0 64C 0 13,-2.9 13,-3.1 -2,-0.5 2,-1.1 -0.861 24.7-129.7-114.5 149.9 37.9 40.9 60.6 52 52 A S + 0 0 56 -13,-0.4 2,-0.5 -2,-0.3 11,-0.2 -0.860 47.0 158.3 -96.1 91.9 36.8 43.3 57.8 53 53 A I - 0 0 6 -2,-1.1 2,-0.5 9,-0.3 -18,-0.1 -0.993 29.1-146.7-122.8 128.8 33.1 43.2 58.6 54 54 A K - 0 0 125 -2,-0.5 2,-1.8 10,-0.0 8,-0.2 -0.882 16.7-126.7-101.6 128.1 31.0 46.1 57.3 55 55 A D > - 0 0 13 6,-3.3 4,-1.2 -2,-0.5 2,-0.1 -0.544 27.2-167.5 -72.6 93.4 28.0 47.4 59.2 56 56 A T T 4 S+ 0 0 128 -2,-1.8 -1,-0.2 1,-0.1 -2,-0.0 0.189 74.9 34.4 -70.6 17.2 25.7 47.1 56.2 57 57 A K T 4 S+ 0 0 179 -2,-0.1 -1,-0.1 0, 0.0 -2,-0.1 0.547 130.5 14.8-131.7 -69.1 22.9 49.3 57.9 58 58 A L T 4 S- 0 0 110 3,-0.0 -2,-0.1 0, 0.0 -3,-0.1 0.326 87.6-132.0 -96.1 3.2 24.0 52.1 60.1 59 59 A G < + 0 0 23 -4,-1.2 -3,-0.1 1,-0.1 3,-0.0 0.736 60.4 140.3 50.5 30.3 27.6 52.1 58.9 60 60 A N + 0 0 78 1,-0.1 2,-0.4 -6,-0.0 -1,-0.1 0.768 62.1 34.5 -72.2 -30.0 28.8 52.1 62.5 61 61 A Y + 0 0 15 1,-0.1 -6,-3.3 3,-0.0 50,-0.2 -0.982 41.7 172.6-136.5 147.1 31.7 49.7 61.9 62 62 A D S S+ 0 0 37 48,-2.3 2,-0.3 -2,-0.4 -9,-0.3 0.562 79.5 31.9-115.7 -28.2 34.2 48.8 59.2 63 63 A N E - f 0 111C 14 47,-1.5 49,-0.6 -11,-0.2 2,-0.4 -0.937 68.5-151.7-132.8 154.9 36.4 46.3 61.1 64 64 A V E -Ef 51 112C 0 -13,-3.1 -13,-2.9 -2,-0.3 2,-0.8 -0.987 5.5-147.7-134.2 129.3 35.6 43.8 63.9 65 65 A R E -Ef 50 113C 20 47,-2.4 49,-2.6 -2,-0.4 2,-0.6 -0.790 10.8-166.4 -99.5 109.5 37.9 42.4 66.7 66 66 A V E -Ef 49 114C 0 -17,-2.3 -17,-1.6 -2,-0.8 2,-0.4 -0.796 11.8-159.6 -92.6 119.5 37.0 38.8 67.7 67 67 A E E -Ef 48 115C 26 47,-2.5 49,-1.9 -2,-0.6 -19,-0.2 -0.860 6.7-159.5-106.3 137.7 38.8 38.0 71.0 68 68 A F - 0 0 2 -21,-2.6 151,-0.2 -2,-0.4 150,-0.1 -0.584 30.9-112.0-111.0 173.4 39.4 34.5 72.2 69 69 A K S S- 0 0 128 149,-1.7 2,-0.3 -2,-0.2 150,-0.1 0.828 94.4 -13.0 -68.9 -37.0 40.2 32.6 75.3 70 70 A N S > S- 0 0 57 148,-0.2 4,-1.7 -23,-0.2 -1,-0.1 -0.946 75.9 -87.3-156.7 176.8 43.7 31.7 74.2 71 71 A K H > S+ 0 0 106 -2,-0.3 4,-3.6 1,-0.2 5,-0.2 0.848 115.3 67.4 -61.5 -38.1 46.2 31.7 71.3 72 72 A D H > S+ 0 0 110 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.950 103.3 41.5 -46.2 -66.2 45.0 28.2 70.3 73 73 A L H > S+ 0 0 16 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.928 115.8 50.6 -49.8 -52.8 41.6 29.3 69.2 74 74 A A H >X S+ 0 0 0 -4,-1.7 4,-0.7 1,-0.2 3,-0.6 0.926 113.3 46.0 -54.6 -43.2 43.0 32.4 67.6 75 75 A D H >< S+ 0 0 73 -4,-3.6 3,-0.6 1,-0.2 -1,-0.2 0.852 104.6 62.5 -66.7 -36.6 45.5 30.2 65.7 76 76 A K H 3< S+ 0 0 101 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.801 114.9 31.4 -60.7 -30.2 42.9 27.7 64.7 77 77 A Y H X< S+ 0 0 18 -4,-1.3 3,-0.8 -3,-0.6 -37,-0.5 0.366 83.5 122.2-111.8 -0.1 41.0 30.3 62.7 78 78 A K T << S+ 0 0 51 -4,-0.7 3,-0.1 -3,-0.6 -35,-0.0 -0.469 92.1 3.3 -63.3 133.6 43.8 32.5 61.5 79 79 A D T 3 S+ 0 0 103 1,-0.2 2,-0.3 -2,-0.1 -1,-0.3 0.962 105.3 124.1 51.6 58.3 43.6 32.5 57.7 80 80 A K < - 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