==== 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 1TS5 . 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) . 19164.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 64.7 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 . 114 29.4 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 . 5 1.3 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 . 29 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 11.3 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 0 2 0 0 0 2 0 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 6 2 0 10 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 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 2 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 1 A S 0 0 127 0, 0.0 145,-0.1 0, 0.0 144,-0.0 0.000 360.0 360.0 360.0 -78.4 -35.5 38.8 12.8 2 2 A T - 0 0 29 143,-0.1 2,-0.3 142,-0.1 145,-0.1 -0.180 360.0-114.0 -79.2 169.3 -31.9 40.0 13.6 3 3 A N >> - 0 0 87 1,-0.1 4,-1.6 144,-0.0 3,-1.2 -0.727 33.5 -99.4-101.8 160.7 -28.7 38.1 13.0 4 4 A D H 3> S+ 0 0 125 -2,-0.3 4,-1.1 1,-0.3 5,-0.1 0.704 120.0 56.9 -49.4 -29.9 -26.4 36.7 15.7 5 5 A N H 3> S+ 0 0 80 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.886 105.7 49.3 -72.1 -39.5 -24.0 39.7 15.4 6 6 A I H <> S+ 0 0 5 -3,-1.2 4,-2.6 1,-0.2 -2,-0.2 0.871 106.5 57.8 -67.5 -33.8 -26.7 42.2 16.1 7 7 A K H X S+ 0 0 90 -4,-1.6 4,-1.8 1,-0.2 -1,-0.2 0.832 105.1 50.5 -64.5 -34.1 -27.7 40.2 19.1 8 8 A D H X S+ 0 0 108 -4,-1.1 4,-2.0 -3,-0.2 -1,-0.2 0.916 111.2 48.6 -67.9 -45.5 -24.1 40.5 20.5 9 9 A L H X S+ 0 0 4 -4,-1.8 4,-2.8 1,-0.2 5,-0.2 0.896 109.3 52.3 -61.8 -43.2 -24.2 44.3 20.0 10 10 A L H X S+ 0 0 33 -4,-2.6 4,-2.2 1,-0.2 5,-0.2 0.928 109.7 49.1 -60.1 -46.0 -27.6 44.6 21.7 11 11 A D H X S+ 0 0 118 -4,-1.8 4,-0.9 2,-0.2 -1,-0.2 0.881 113.6 46.7 -61.4 -39.9 -26.4 42.7 24.7 12 12 A W H < S+ 0 0 41 -4,-2.0 3,-0.2 1,-0.2 -2,-0.2 0.956 118.7 38.1 -68.3 -50.7 -23.3 44.9 25.0 13 13 A Y H < S+ 0 0 1 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.690 108.0 60.8 -77.9 -20.6 -25.0 48.3 24.6 14 14 A S H < S+ 0 0 40 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.1 0.826 91.5 80.7 -75.8 -31.6 -28.2 47.7 26.5 15 15 A S S < S- 0 0 57 -4,-0.9 120,-0.0 -5,-0.2 -3,-0.0 -0.251 85.7-113.2 -69.4 162.3 -26.2 47.0 29.8 16 16 A G - 0 0 52 1,-0.1 2,-0.3 119,-0.0 -1,-0.1 0.386 26.7-113.2 -75.0-146.5 -25.0 50.0 31.8 17 17 A S - 0 0 41 50,-0.1 2,-0.4 2,-0.0 50,-0.2 -0.946 21.8-107.7-149.7 161.5 -21.5 51.1 32.5 18 18 A D E -A 66 0A 12 48,-1.8 48,-0.9 -2,-0.3 2,-0.4 -0.814 32.7-168.3 -97.5 136.7 -19.2 51.3 35.5 19 19 A T E +A 65 0A 82 -2,-0.4 2,-0.3 46,-0.2 46,-0.2 -0.994 14.8 159.8-131.4 126.4 -18.5 54.8 36.9 20 20 A F E -A 64 0A 35 44,-2.1 44,-3.4 -2,-0.4 2,-0.3 -0.989 18.3-158.1-143.8 133.8 -15.9 55.7 39.5 21 21 A T E S+ 0 0 67 -2,-0.3 17,-0.5 42,-0.2 42,-0.2 -0.827 71.2 14.8-113.6 155.7 -14.4 59.1 40.2 22 22 A N E S+ 0 0 83 -2,-0.3 41,-0.2 1,-0.1 -1,-0.2 0.771 78.8 165.5 54.0 33.3 -11.1 60.0 41.9 23 23 A S E -A 62 0A 1 39,-2.3 39,-2.9 -3,-0.2 2,-0.4 -0.370 30.7-127.4 -73.0 159.6 -9.8 56.5 41.6 24 24 A E E -AB 61 36A 72 12,-2.4 12,-2.7 37,-0.2 2,-0.5 -0.920 12.4-118.0-117.0 138.2 -6.0 56.1 42.2 25 25 A V E + B 0 35A 1 35,-2.8 34,-2.8 -2,-0.4 10,-0.2 -0.586 31.5 172.0 -74.9 120.3 -3.4 54.4 39.9 26 26 A L E - 0 0 45 8,-3.2 2,-0.3 -2,-0.5 9,-0.2 0.758 69.5 -5.0 -95.9 -32.4 -1.8 51.5 41.7 27 27 A D E - B 0 34A 81 7,-1.8 7,-2.7 30,-0.1 2,-0.4 -0.967 55.0-158.6-162.3 145.9 0.1 50.2 38.6 28 28 A N E + B 0 33A 14 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.883 22.1 161.7-135.7 104.9 0.5 50.9 34.9 29 29 A S E > - B 0 32A 52 3,-1.6 3,-1.6 -2,-0.4 2,-0.6 -0.528 54.0 -65.5-111.4 179.7 1.8 48.4 32.4 30 30 A L T 3 S- 0 0 60 213,-0.3 -1,-0.1 1,-0.3 3,-0.1 -0.531 122.7 -0.0 -69.2 112.6 1.7 48.0 28.7 31 31 A G T 3 S+ 0 0 13 -2,-0.6 16,-1.9 1,-0.1 2,-0.3 0.546 127.0 54.2 88.2 7.0 -1.9 47.6 27.8 32 32 A S E < -BC 29 46A 30 -3,-1.6 -3,-1.6 14,-0.3 2,-0.3 -0.994 53.5-156.9-164.7 165.6 -3.4 47.7 31.3 33 33 A M E -BC 28 45A 1 12,-1.7 12,-1.7 -2,-0.3 2,-0.5 -0.979 14.3-142.6-146.7 149.7 -3.7 49.5 34.6 34 34 A R E -BC 27 44A 98 -7,-2.7 -8,-3.2 -2,-0.3 -7,-1.8 -0.987 28.9-174.8-115.1 120.7 -4.5 48.5 38.2 35 35 A I E -BC 25 43A 0 8,-3.0 8,-2.4 -2,-0.5 2,-0.7 -0.957 22.6-143.8-125.9 137.3 -6.7 51.1 39.9 36 36 A K E -BC 24 42A 91 -12,-2.7 -12,-2.4 -2,-0.4 6,-0.2 -0.875 21.6-150.3 -98.9 115.7 -7.9 51.4 43.5 37 37 A N > - 0 0 2 4,-2.6 3,-2.8 -2,-0.7 -14,-0.1 -0.559 25.9-111.6 -82.9 150.9 -11.4 52.9 43.6 38 38 A T T 3 S+ 0 0 117 -17,-0.5 -1,-0.1 1,-0.3 -16,-0.1 0.748 116.2 60.1 -54.8 -25.7 -12.5 54.9 46.6 39 39 A D T 3 S- 0 0 110 2,-0.1 -1,-0.3 1,-0.1 -3,-0.0 0.485 122.1-102.5 -82.5 -1.9 -15.0 52.2 47.7 40 40 A G S < S+ 0 0 33 -3,-2.8 40,-0.2 1,-0.4 -2,-0.1 -0.091 80.5 121.6 111.8 -36.9 -12.2 49.7 48.0 41 41 A S - 0 0 6 -5,-0.1 -4,-2.6 38,-0.1 -1,-0.4 -0.113 55.5-130.4 -61.2 159.5 -12.5 47.6 44.9 42 42 A I E -Cd 36 81A 5 38,-2.8 40,-2.5 -6,-0.2 2,-0.5 -0.844 13.8-152.3-109.6 147.5 -9.7 47.2 42.4 43 43 A S E -Cd 35 82A 0 -8,-2.4 -8,-3.0 -2,-0.3 2,-0.7 -0.994 6.0-166.2-124.5 126.4 -10.1 47.8 38.7 44 44 A L E -Cd 34 83A 53 38,-2.4 40,-1.5 -2,-0.5 2,-0.4 -0.952 20.0-176.0-112.9 99.6 -7.9 46.0 36.2 45 45 A I E -Cd 33 84A 0 -12,-1.7 -12,-1.7 -2,-0.7 2,-0.4 -0.882 14.2-145.2-104.5 133.1 -8.6 47.8 32.9 46 46 A I E -Cd 32 85A 80 38,-1.9 40,-2.0 -2,-0.4 -14,-0.3 -0.795 6.4-163.8-100.9 139.5 -7.1 46.8 29.6 47 47 A F - 0 0 4 -16,-1.9 -15,-0.1 -2,-0.4 -16,-0.0 -0.853 7.3-179.6-122.8 91.5 -6.1 49.3 26.8 48 48 A P + 0 0 27 0, 0.0 177,-0.4 0, 0.0 5,-0.1 0.254 52.9 92.9 -75.3 13.5 -5.7 47.5 23.5 49 49 A S - 0 0 2 3,-0.6 127,-0.2 1,-0.1 -18,-0.1 -0.888 55.9-160.9-117.9 138.9 -4.7 50.6 21.5 50 50 A P S S+ 0 0 3 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.829 100.1 55.9 -76.9 -29.7 -1.3 52.1 20.7 51 51 A Y S S+ 0 0 30 1,-0.3 2,-0.4 124,-0.2 199,-0.1 0.711 113.6 41.0 -72.7 -24.2 -3.0 55.4 19.9 52 52 A Y S S+ 0 0 10 126,-0.2 -3,-0.6 127,-0.1 -1,-0.3 -0.833 71.0 151.0-129.9 88.3 -4.5 55.5 23.4 53 53 A S - 0 0 27 -2,-0.4 195,-0.1 -3,-0.3 2,-0.1 -0.932 43.2-131.4-123.0 99.7 -2.0 54.3 25.9 54 54 A P - 0 0 8 0, 0.0 -22,-0.1 0, 0.0 -23,-0.1 -0.338 18.2-169.2 -55.2 124.9 -2.6 55.8 29.4 55 55 A A + 0 0 55 -2,-0.1 191,-0.1 191,-0.1 -27,-0.1 0.225 34.9 138.3-101.7 12.7 0.6 57.3 30.8 56 56 A F - 0 0 37 1,-0.1 2,-0.2 -29,-0.1 3,-0.1 -0.349 44.1-141.6 -61.1 133.4 -0.7 57.9 34.4 57 57 A T > - 0 0 56 1,-0.2 3,-2.3 -2,-0.0 -32,-0.3 -0.558 34.5 -67.7 -96.3 165.0 1.9 57.0 37.0 58 58 A K T 3 S+ 0 0 155 1,-0.3 -32,-0.2 -2,-0.2 -1,-0.2 -0.181 121.9 24.8 -49.5 130.0 1.4 55.3 40.4 59 59 A G T 3 S+ 0 0 36 -34,-2.8 -1,-0.3 1,-0.3 -33,-0.1 0.118 89.4 125.7 100.8 -22.5 -0.4 57.6 42.7 60 60 A E < - 0 0 80 -3,-2.3 -35,-2.8 -36,-0.1 2,-0.4 -0.405 58.8-122.7 -72.1 148.8 -2.2 59.8 40.1 61 61 A K E +A 24 0A 93 -37,-0.2 30,-0.3 -3,-0.1 2,-0.3 -0.762 34.2 174.1 -96.1 138.1 -6.0 60.1 40.3 62 62 A V E -A 23 0A 0 -39,-2.9 -39,-2.3 -2,-0.4 2,-0.4 -0.828 26.8-125.7-136.0 171.2 -8.3 59.2 37.4 63 63 A D E - E 0 89A 0 26,-2.4 26,-1.9 -2,-0.3 2,-0.5 -0.964 18.6-148.5-121.3 137.8 -12.0 58.8 36.5 64 64 A L E +AE 20 88A 0 -44,-3.4 -44,-2.1 -2,-0.4 24,-0.2 -0.945 29.1 160.0-113.2 119.1 -13.5 55.6 35.1 65 65 A N E +A 19 0A 20 22,-2.2 -46,-0.2 -2,-0.5 23,-0.1 -0.593 45.4 134.4-129.5 60.7 -16.4 55.8 32.7 66 66 A T E -A 18 0A 1 -48,-0.9 -48,-1.8 21,-0.1 2,-0.3 -0.193 52.4-121.8-102.6-171.2 -15.7 52.3 31.5 67 67 A K E -F 85 0A 8 18,-0.8 18,-1.8 -50,-0.2 2,-0.2 -0.996 27.7-113.9-139.1 140.2 -17.5 49.0 30.7 68 68 A R E -F 84 0A 131 -2,-0.3 16,-0.3 16,-0.2 3,-0.1 -0.505 14.5-165.3 -80.8 143.3 -17.0 45.5 32.2 69 69 A T E S- 0 0 71 14,-2.3 2,-0.3 1,-0.3 15,-0.2 0.698 74.8 -3.0 -93.9 -29.2 -15.6 42.6 30.2 70 70 A K E S-F 83 0A 117 13,-0.9 13,-0.6 0, 0.0 -1,-0.3 -0.950 93.4 -61.0-155.0 171.7 -16.6 40.0 32.7 71 71 A K E - 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