==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 10-OCT-97 1TS4 . COMPND 2 MOLECULE: TOXIC SHOCK SYNDROME TOXIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.A.EARHART,D.T.MITCHELL,D.L.MURRAY,D.M.PINHEIRO, . 388 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19150.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 278 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 29.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 2 0.5 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 . 41 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 48 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 0 0 0 0 0 0 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 PARALLEL BRIDGES PER LADDER . 0 8 2 0 8 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 . 4 0 0 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 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 0 137 0, 0.0 2,-0.2 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 159.5 59.3 55.4 27.6 2 2 A T - 0 0 31 143,-0.1 2,-0.2 142,-0.1 145,-0.1 -0.618 360.0-117.0 -99.8 156.0 60.0 56.5 31.2 3 3 A N >> - 0 0 88 -2,-0.2 4,-1.5 1,-0.1 3,-0.6 -0.593 34.4-105.8 -85.8 155.2 62.7 58.6 32.7 4 4 A D H 3> S+ 0 0 137 1,-0.2 4,-1.5 -2,-0.2 -1,-0.1 0.698 119.8 59.7 -50.5 -29.3 65.2 57.1 35.2 5 5 A N H 3> S+ 0 0 93 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.962 104.0 50.7 -64.8 -49.7 63.6 59.0 38.0 6 6 A I H X> S+ 0 0 5 -3,-0.6 4,-2.5 1,-0.2 3,-0.6 0.902 104.6 55.7 -51.8 -55.6 60.3 57.2 37.3 7 7 A K H 3X S+ 0 0 95 -4,-1.5 4,-2.6 1,-0.3 5,-0.2 0.943 104.8 54.0 -44.9 -53.8 61.8 53.7 37.3 8 8 A D H 3X S+ 0 0 119 -4,-1.5 4,-2.0 1,-0.3 -1,-0.3 0.844 109.4 48.3 -51.3 -39.9 63.1 54.3 40.8 9 9 A L H < S+ 0 0 98 -4,-2.6 3,-0.9 1,-0.2 -1,-0.2 0.950 111.7 48.6 -56.4 -51.7 60.5 49.9 42.1 12 12 A W H >< S+ 0 0 39 -4,-2.0 3,-0.8 1,-0.2 -1,-0.2 0.929 116.1 43.4 -52.7 -50.6 59.8 51.6 45.4 13 13 A Y H 3< S+ 0 0 3 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.531 112.3 50.5 -78.8 -5.4 56.1 51.3 44.9 14 14 A S T << S+ 0 0 75 -4,-1.4 -1,-0.2 -3,-0.9 -2,-0.2 0.103 88.0 84.0-121.4 30.0 55.9 47.7 43.6 15 15 A S S < S- 0 0 74 -3,-0.8 -1,-0.1 1,-0.2 -2,-0.1 -0.096 86.4-129.1-121.2 31.0 58.0 46.0 46.3 16 16 A G - 0 0 55 -3,-0.2 2,-0.2 115,-0.1 -1,-0.2 0.352 21.2-103.5 47.1 179.6 55.4 45.4 49.0 17 17 A S - 0 0 37 50,-0.1 2,-0.6 2,-0.0 50,-0.2 -0.709 21.5-103.1-129.0-174.4 55.6 46.3 52.6 18 18 A D E -A 66 0A 19 48,-3.3 48,-1.8 -2,-0.2 2,-0.5 -0.929 31.6-169.5-117.1 103.1 56.1 44.8 56.0 19 19 A T E +A 65 0A 90 -2,-0.6 2,-0.3 46,-0.2 46,-0.2 -0.837 15.7 163.9 -95.3 125.0 52.9 44.3 58.0 20 20 A F E -A 64 0A 30 44,-2.7 44,-2.6 -2,-0.5 2,-0.3 -0.966 17.1-157.4-135.5 154.0 53.5 43.4 61.6 21 21 A T E + 0 0 66 -2,-0.3 17,-0.4 42,-0.2 42,-0.2 -0.968 64.6 9.9-135.8 152.6 51.2 43.5 64.6 22 22 A N E S+ 0 0 78 -2,-0.3 2,-0.2 1,-0.1 41,-0.2 0.891 76.6 166.9 50.0 48.5 51.6 43.6 68.3 23 23 A S E -A 62 0A 0 39,-2.6 39,-2.0 -3,-0.1 2,-0.4 -0.598 32.5-118.3 -89.2 154.8 55.3 44.3 68.3 24 24 A E E -AB 61 36A 78 12,-2.8 12,-2.9 -2,-0.2 2,-0.6 -0.822 16.0-122.4-103.2 134.2 57.1 45.4 71.5 25 25 A V E + B 0 35A 0 35,-2.7 34,-1.5 -2,-0.4 10,-0.2 -0.572 34.1 169.0 -72.4 115.9 58.9 48.7 71.9 26 26 A L E - 0 0 24 8,-2.7 2,-0.3 -2,-0.6 9,-0.2 0.829 67.0 -3.2 -92.8 -42.4 62.5 47.9 72.9 27 27 A D E - B 0 34A 68 7,-2.3 7,-3.3 30,-0.1 2,-0.4 -0.977 55.2-168.3-157.2 137.2 64.0 51.4 72.5 28 28 A N E + B 0 33A 15 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.975 20.5 157.0-133.7 118.1 62.9 54.8 71.4 29 29 A S E > - B 0 32A 51 3,-2.7 3,-2.4 -2,-0.4 215,-0.1 -0.902 55.7 -61.9-134.1 163.8 65.3 57.6 70.8 30 30 A L T 3 S+ 0 0 54 213,-0.5 214,-0.1 -2,-0.3 -1,-0.0 -0.159 122.7 6.0 -49.9 124.3 65.2 60.8 68.7 31 31 A G T 3 S+ 0 0 15 16,-0.2 16,-2.8 18,-0.1 2,-0.3 0.212 126.6 38.7 88.4 -15.6 64.7 59.8 65.0 32 32 A S E < -BC 29 46A 35 -3,-2.4 -3,-2.7 14,-0.3 2,-0.3 -1.000 55.6-146.5-163.4 164.9 64.2 56.0 65.5 33 33 A M E -BC 28 45A 1 12,-2.5 12,-2.6 -2,-0.3 2,-0.6 -0.986 11.9-145.1-138.9 142.7 62.9 53.1 67.4 34 34 A R E -BC 27 44A 95 -7,-3.3 -8,-2.7 -2,-0.3 -7,-2.3 -0.952 29.8-179.6-107.0 114.3 64.0 49.5 68.1 35 35 A I E -BC 25 43A 0 8,-2.5 8,-3.0 -2,-0.6 2,-0.7 -0.976 25.6-135.4-123.3 131.1 61.0 47.3 68.2 36 36 A K E -BC 24 42A 97 -12,-2.9 -12,-2.8 -2,-0.4 6,-0.2 -0.739 26.5-146.2 -85.3 112.6 60.8 43.5 68.8 37 37 A N > - 0 0 3 4,-2.5 3,-1.7 -2,-0.7 -14,-0.1 -0.270 23.7-107.6 -74.7 163.7 58.5 41.9 66.2 38 38 A T T 3 S+ 0 0 96 -17,-0.4 -1,-0.1 1,-0.3 -16,-0.1 0.941 118.9 54.6 -57.7 -46.7 56.3 38.8 67.0 39 39 A D T 3 S- 0 0 114 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.364 122.9-104.9 -72.2 10.0 58.4 36.5 64.9 40 40 A G S < S+ 0 0 36 -3,-1.7 40,-0.3 1,-0.3 2,-0.2 0.560 78.7 132.8 81.7 5.0 61.5 37.5 66.9 41 41 A S - 0 0 4 38,-0.1 -4,-2.5 40,-0.0 2,-0.5 -0.571 53.9-127.8 -84.7 157.8 63.0 39.8 64.2 42 42 A I E -Cd 36 81A 8 38,-2.7 40,-2.7 -6,-0.2 2,-0.6 -0.925 16.4-153.7-108.9 130.7 64.1 43.2 65.3 43 43 A S E -Cd 35 82A 0 -8,-3.0 -8,-2.5 -2,-0.5 2,-0.7 -0.925 5.5-165.3-110.3 119.3 63.0 46.3 63.4 44 44 A L E -Cd 34 83A 56 38,-3.5 40,-2.6 -2,-0.6 2,-0.4 -0.929 21.3-176.5 -99.9 109.8 65.1 49.4 63.4 45 45 A I E -Cd 33 84A 0 -12,-2.6 -12,-2.5 -2,-0.7 2,-0.3 -0.946 14.3-148.9-119.1 136.0 62.8 52.1 62.2 46 46 A I E -Cd 32 85A 73 38,-2.1 40,-2.0 -2,-0.4 -14,-0.3 -0.754 7.1-165.9-104.3 144.1 63.5 55.8 61.4 47 47 A F + 0 0 8 -16,-2.8 -16,-0.2 -2,-0.3 128,-0.1 -0.904 10.7 175.1-128.6 93.1 61.2 58.8 61.7 48 48 A P + 0 0 36 0, 0.0 177,-0.4 0, 0.0 127,-0.2 0.818 55.0 85.0 -67.4 -38.8 62.8 61.8 59.9 49 49 A S - 0 0 2 125,-0.9 127,-0.2 3,-0.2 3,-0.2 -0.523 66.9-149.4 -72.3 134.4 59.9 64.3 60.2 50 50 A P S S+ 0 0 7 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.553 96.4 61.5 -77.5 -10.8 59.8 66.3 63.5 51 51 A Y S S+ 0 0 56 126,-0.3 2,-0.9 1,-0.3 127,-0.1 0.837 103.8 47.2 -81.7 -41.0 56.0 66.4 63.2 52 52 A Y S S+ 0 0 10 125,-0.6 -1,-0.3 -3,-0.2 -3,-0.2 -0.816 72.8 155.6-104.5 87.6 55.5 62.6 63.4 53 53 A S - 0 0 26 -2,-0.9 195,-0.1 -3,-0.2 -23,-0.0 -0.781 40.8-130.9-123.3 90.9 57.8 61.7 66.3 54 54 A P - 0 0 9 0, 0.0 -22,-0.1 0, 0.0 -23,-0.1 0.016 22.2-173.8 -37.7 125.2 56.6 58.4 68.0 55 55 A A + 0 0 52 191,-0.1 2,-0.1 2,-0.0 191,-0.1 0.222 31.9 132.5-116.4 16.7 56.3 58.7 71.7 56 56 A F - 0 0 36 1,-0.1 2,-0.2 4,-0.0 3,-0.1 -0.406 52.5-126.6 -67.7 141.2 55.6 55.2 72.9 57 57 A T > - 0 0 62 1,-0.1 3,-2.6 -2,-0.1 -32,-0.2 -0.546 37.1 -76.9 -90.3 158.5 57.8 54.1 75.9 58 58 A K T 3 S+ 0 0 157 1,-0.3 -32,-0.2 -2,-0.2 -1,-0.1 -0.320 122.6 34.6 -51.9 111.5 59.9 51.0 76.1 59 59 A G T 3 S+ 0 0 39 -34,-1.5 -1,-0.3 1,-0.4 -33,-0.1 -0.002 85.6 118.5 129.6 -31.0 57.3 48.3 76.8 60 60 A E < - 0 0 84 -3,-2.6 -35,-2.7 -36,-0.1 -1,-0.4 -0.264 61.4-121.3 -69.5 155.9 54.3 49.4 74.8 61 61 A K E +A 24 0A 89 -37,-0.2 30,-0.3 -3,-0.1 2,-0.3 -0.713 36.2 172.6 -92.8 147.1 52.8 47.4 72.0 62 62 A V E -A 23 0A 0 -39,-2.0 -39,-2.6 -2,-0.3 2,-0.3 -0.962 25.4-125.2-150.5 161.8 52.6 48.9 68.5 63 63 A D E - E 0 89A 0 26,-3.1 26,-1.6 -2,-0.3 2,-0.4 -0.765 18.8-146.8-109.4 161.5 51.6 47.9 64.9 64 64 A L E +AE 20 88A 0 -44,-2.6 -44,-2.7 -2,-0.3 2,-0.3 -0.968 28.3 164.0-137.0 121.4 53.8 48.3 61.8 65 65 A N E +A 19 0A 14 22,-2.2 -46,-0.2 -2,-0.4 2,-0.2 -0.684 47.1 138.6-129.4 70.5 52.7 48.9 58.2 66 66 A T E -A 18 0A 2 -48,-1.8 -48,-3.3 -2,-0.3 2,-0.3 -0.490 47.0-125.9-115.5 178.7 56.2 49.9 57.1 67 67 A K E -F 85 0A 8 18,-0.6 18,-1.8 19,-0.3 2,-0.4 -0.938 27.6-108.0-128.0 151.8 58.7 49.7 54.3 68 68 A R E -F 84 0A 104 -2,-0.3 16,-0.3 16,-0.2 3,-0.1 -0.659 15.0-164.7 -85.7 128.4 62.4 48.6 54.1 69 69 A T E S- 0 0 59 14,-2.4 2,-0.3 -2,-0.4 15,-0.2 0.713 75.8 -11.9 -81.0 -22.3 65.1 51.2 53.5 70 70 A K E S-F 83 0A 128 13,-0.8 13,-0.6 0, 0.0 -1,-0.2 -0.969 99.2 -48.6-168.7 166.1 67.7 48.6 52.6 71 71 A K E - 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