==== 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 1TS3 . 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, . 582 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27048.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 382 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 169 29.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 9 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 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 . 45 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 2 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 6 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 11 1 0 15 0 3 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 . 6 0 0 3 0 3 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 0 103 0, 0.0 2,-0.2 0, 0.0 429,-0.2 0.000 360.0 360.0 360.0 152.7 17.5 37.4 12.2 2 2 A T - 0 0 14 427,-2.1 2,-0.1 143,-0.1 145,-0.1 -0.736 360.0-106.4-117.4 168.1 21.1 38.5 12.7 3 3 A N > - 0 0 92 -2,-0.2 4,-1.5 1,-0.1 3,-0.3 -0.480 34.8-103.0 -90.7 169.1 24.5 36.8 12.3 4 4 A D H > S+ 0 0 51 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.668 117.6 58.9 -63.6 -23.6 26.7 35.6 15.1 5 5 A N H > S+ 0 0 71 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.913 106.9 47.9 -69.8 -44.8 29.2 38.5 14.8 6 6 A I H > S+ 0 0 3 -3,-0.3 4,-2.0 1,-0.2 -2,-0.2 0.824 109.5 54.1 -62.7 -34.4 26.4 40.9 15.5 7 7 A K H X S+ 0 0 8 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.896 106.9 50.3 -68.9 -41.9 25.3 38.7 18.5 8 8 A D H X S+ 0 0 62 -4,-1.7 4,-2.6 1,-0.2 -2,-0.2 0.930 111.5 49.3 -60.9 -44.0 28.8 38.8 20.0 9 9 A L H X S+ 0 0 4 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.862 108.7 52.3 -62.7 -39.8 28.8 42.6 19.6 10 10 A L H X S+ 0 0 6 -4,-2.0 4,-1.2 2,-0.2 -1,-0.2 0.947 111.7 46.6 -61.9 -44.6 25.3 42.9 21.2 11 11 A D H X S+ 0 0 13 -4,-2.3 4,-0.5 1,-0.2 3,-0.2 0.913 115.5 46.9 -63.8 -43.7 26.6 40.9 24.2 12 12 A W H >< S+ 0 0 39 -4,-2.6 3,-0.6 1,-0.2 -2,-0.2 0.926 116.6 39.7 -64.9 -50.9 29.8 42.9 24.4 13 13 A Y H 3< S+ 0 0 2 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.521 112.2 54.7 -81.3 -6.8 28.3 46.4 24.2 14 14 A S H 3< S+ 0 0 10 -4,-1.2 393,-0.6 -3,-0.2 -1,-0.2 0.458 89.2 85.2-100.7 -9.7 25.2 45.8 26.4 15 15 A S S << S- 0 0 28 -3,-0.6 390,-0.1 -4,-0.5 392,-0.1 -0.562 87.9-116.6 -80.3 157.4 27.2 44.6 29.3 16 16 A G - 0 0 24 -2,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.287 24.9-114.1 -75.3-150.1 28.3 47.5 31.4 17 17 A S - 0 0 21 387,-0.6 2,-0.5 50,-0.1 50,-0.2 -0.897 21.4-106.9-143.0 167.7 31.8 48.7 32.1 18 18 A D E -A 66 0A 5 48,-3.4 48,-2.3 -2,-0.3 2,-0.4 -0.907 28.6-167.3-103.8 133.6 34.0 48.9 35.2 19 19 A T E +A 65 0A 41 -2,-0.5 2,-0.4 46,-0.2 46,-0.2 -0.975 13.5 163.9-123.3 125.9 34.8 52.3 36.7 20 20 A F E -A 64 0A 18 44,-2.4 44,-3.4 -2,-0.4 2,-0.4 -0.994 17.3-157.2-139.9 133.9 37.5 52.9 39.3 21 21 A T E + 0 0 79 -2,-0.4 17,-0.3 42,-0.2 42,-0.2 -0.933 68.1 6.6-118.0 141.6 39.0 56.2 40.3 22 22 A N E S+ 0 0 28 -2,-0.4 41,-0.2 1,-0.1 -1,-0.2 0.855 80.3 165.7 64.6 37.7 42.3 57.0 41.9 23 23 A S E -A 62 0A 1 39,-2.6 39,-2.4 -3,-0.2 2,-0.4 -0.358 31.8-120.0 -77.1 169.8 43.7 53.5 41.7 24 24 A E E -AB 61 36A 70 12,-3.2 12,-3.3 37,-0.2 2,-0.4 -0.919 12.5-122.8-122.3 133.9 47.3 52.9 42.2 25 25 A V E + B 0 35A 0 35,-2.6 34,-2.7 -2,-0.4 10,-0.2 -0.565 29.2 171.5 -73.1 124.8 49.9 51.3 39.9 26 26 A L E - 0 0 38 8,-2.8 2,-0.3 1,-0.4 9,-0.2 0.733 69.0 -4.6 -98.7 -39.1 51.6 48.3 41.4 27 27 A D E - B 0 34A 87 7,-1.9 7,-2.3 30,-0.1 -1,-0.4 -0.988 52.6-161.9-155.5 155.0 53.5 47.2 38.3 28 28 A N E + B 0 33A 48 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.858 21.8 160.2-143.8 102.4 53.8 48.0 34.6 29 29 A S E > - B 0 32A 60 3,-0.9 3,-1.6 -2,-0.3 2,-0.3 -0.563 54.4 -59.7-113.5 178.9 55.2 45.6 32.1 30 30 A L T 3 S+ 0 0 162 1,-0.2 -1,-0.1 -2,-0.2 3,-0.1 -0.461 121.8 1.7 -61.6 123.7 55.0 45.3 28.3 31 31 A G T 3 S+ 0 0 26 -2,-0.3 16,-2.9 1,-0.1 2,-0.3 0.509 126.6 44.6 80.5 6.4 51.4 45.0 27.3 32 32 A S E < -BC 29 46A 25 -3,-1.6 -3,-0.9 14,-0.3 2,-0.3 -0.987 56.6-146.1-166.9 171.7 49.8 45.2 30.7 33 33 A M E -BC 28 45A 1 12,-1.8 12,-2.5 -2,-0.3 2,-0.5 -0.988 12.0-144.3-148.2 148.6 49.5 46.7 34.1 34 34 A R E -BC 27 44A 105 -7,-2.3 -8,-2.8 -2,-0.3 -7,-1.9 -0.976 30.6-177.4-113.8 119.8 48.8 45.5 37.6 35 35 A I E -BC 25 43A 0 8,-2.8 8,-3.1 -2,-0.5 2,-0.6 -0.941 23.4-141.5-125.8 142.1 46.7 48.1 39.5 36 36 A K E -BC 24 42A 81 -12,-3.3 -12,-3.2 -2,-0.4 6,-0.2 -0.907 20.8-149.0-104.6 121.3 45.4 48.3 43.1 37 37 A N > - 0 0 4 4,-2.9 3,-2.1 -2,-0.6 -14,-0.1 -0.526 26.0-110.8 -85.7 154.5 41.9 49.8 43.4 38 38 A T T 3 S+ 0 0 89 -17,-0.3 -1,-0.1 1,-0.3 -16,-0.0 0.716 115.1 61.5 -60.0 -16.2 40.8 51.8 46.5 39 39 A D T 3 S- 0 0 2 352,-0.2 353,-2.2 2,-0.1 -1,-0.3 0.460 122.8-100.7 -89.8 0.7 38.4 49.0 47.5 40 40 A G S < S+ 0 0 16 -3,-2.1 40,-0.2 1,-0.4 -2,-0.1 0.099 82.5 125.6 105.1 -22.3 41.2 46.5 47.8 41 41 A S - 0 0 0 38,-0.1 -4,-2.9 -5,-0.1 2,-0.4 -0.193 52.8-133.7 -70.4 159.9 40.8 44.7 44.5 42 42 A I E -Cd 36 81A 6 38,-2.7 40,-3.0 -6,-0.2 2,-0.5 -0.924 12.1-152.3-111.9 141.8 43.5 44.2 42.0 43 43 A S E -Cd 35 82A 0 -8,-3.1 -8,-2.8 -2,-0.4 2,-0.6 -0.972 5.3-164.5-119.2 126.7 43.1 44.9 38.3 44 44 A L E -Cd 34 83A 63 38,-2.7 40,-2.5 -2,-0.5 2,-0.4 -0.972 21.3-176.6-106.7 111.8 45.2 43.0 35.6 45 45 A I E -Cd 33 84A 0 -12,-2.5 -12,-1.8 -2,-0.6 2,-0.3 -0.945 15.5-144.9-118.2 132.8 44.7 45.1 32.4 46 46 A I E -Cd 32 85A 78 38,-2.1 40,-2.4 -2,-0.4 -14,-0.3 -0.720 8.1-167.7 -97.7 148.4 46.1 44.2 29.0 47 47 A F + 0 0 7 -16,-2.9 128,-0.1 -2,-0.3 38,-0.0 -0.901 9.5 174.4-133.4 92.8 47.2 46.8 26.5 48 48 A P + 0 0 63 0, 0.0 127,-0.1 0, 0.0 5,-0.1 0.595 50.2 93.1 -79.2 -9.0 47.7 45.2 23.1 49 49 A S > - 0 0 7 3,-0.4 3,-0.8 125,-0.2 127,-0.2 -0.697 58.8-156.2 -92.9 131.5 48.5 48.4 21.1 50 50 A P T 3 S+ 0 0 100 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.791 99.4 57.8 -70.6 -21.4 52.0 49.7 20.5 51 51 A Y T 3 S+ 0 0 128 1,-0.3 2,-0.3 126,-0.2 125,-0.1 0.617 110.2 42.2 -79.8 -18.5 50.4 53.1 20.0 52 52 A Y < + 0 0 10 -3,-0.8 -3,-0.4 126,-0.2 -1,-0.3 -0.678 69.1 151.0-132.2 79.0 48.8 53.1 23.5 53 53 A S - 0 0 69 -3,-0.4 -23,-0.0 -2,-0.3 -6,-0.0 -0.867 44.1-133.1-111.9 93.7 51.4 51.7 25.9 54 54 A P - 0 0 10 0, 0.0 -22,-0.1 0, 0.0 -23,-0.1 -0.191 17.1-165.8 -49.8 131.4 50.7 53.3 29.3 55 55 A A + 0 0 87 2,-0.0 -27,-0.1 0, 0.0 -2,-0.0 0.259 36.1 137.3-106.7 11.2 53.9 54.6 30.8 56 56 A F - 0 0 37 1,-0.1 2,-0.2 -29,-0.1 3,-0.1 -0.307 44.3-141.0 -58.7 138.6 52.7 55.1 34.4 57 57 A T > - 0 0 67 1,-0.1 3,-1.8 197,-0.1 -32,-0.3 -0.521 35.5 -68.3-100.1 164.2 55.3 54.0 37.0 58 58 A K T 3 S+ 0 0 139 1,-0.2 -32,-0.2 -2,-0.2 -1,-0.1 -0.288 120.6 26.4 -50.1 130.8 54.6 52.2 40.3 59 59 A G T 3 S+ 0 0 11 -34,-2.7 -1,-0.2 1,-0.4 -33,-0.1 0.030 89.2 125.5 101.3 -26.1 52.9 54.4 42.9 60 60 A E < - 0 0 24 -3,-1.8 -35,-2.6 -36,-0.1 -1,-0.4 -0.295 59.5-122.5 -67.9 152.1 51.2 56.7 40.3 61 61 A K E +A 24 0A 77 -37,-0.2 30,-0.4 -3,-0.1 2,-0.3 -0.778 35.0 173.3 -97.8 140.6 47.4 57.2 40.5 62 62 A V E -A 23 0A 0 -39,-2.4 -39,-2.6 -2,-0.4 2,-0.4 -0.921 26.6-125.9-143.1 163.5 45.2 56.4 37.6 63 63 A D E - E 0 89A 1 26,-2.3 26,-2.1 -2,-0.3 2,-0.4 -0.875 18.4-149.6-112.1 146.2 41.5 56.1 36.6 64 64 A L E +AE 20 88A 0 -44,-3.4 -44,-2.4 -2,-0.4 2,-0.3 -0.983 27.1 161.5-119.4 129.5 39.9 53.1 35.0 65 65 A N E +A 19 0A 17 22,-2.1 2,-0.2 -2,-0.4 -46,-0.2 -0.788 44.8 133.9-143.0 80.9 36.9 53.2 32.6 66 66 A T E -A 18 0A 1 -48,-2.3 -48,-3.4 -2,-0.3 2,-0.4 -0.731 53.3-114.4-132.8 175.9 37.4 49.8 31.2 67 67 A K E -F 85 0A 6 18,-0.9 18,-1.6 -50,-0.2 2,-0.2 -0.923 27.4-121.0-119.0 142.6 35.7 46.5 30.2 68 68 A R E -F 84 0A 52 -2,-0.4 16,-0.3 16,-0.2 3,-0.1 -0.553 11.8-162.5 -81.9 143.3 36.2 43.1 31.8 69 69 A T E S- 0 0 50 14,-2.7 2,-0.3 1,-0.3 15,-0.1 0.557 74.6 -4.0 -98.4 -15.0 37.3 40.2 29.6 70 70 A K E S-F 83 0A 94 13,-0.8 13,-0.5 391,-0.0 -1,-0.3 -0.958 94.9 -61.2-166.1 168.3 36.2 37.5 31.9 71 71 A K E - 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