==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 04-DEC-96 2TSS . COMPND 2 MOLECULE: TOXIC SHOCK SYNDROME TOXIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR G.S.PRASAD,R.RADHAKRISHNAN,D.T.MITCHELL,C.A.EARHART, . 582 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27136.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 374 64.3 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 . 36 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 69 11.9 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 0 3 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 0 101 0, 0.0 2,-0.3 0, 0.0 429,-0.2 0.000 360.0 360.0 360.0 155.7 17.6 37.5 12.5 2 2 A T - 0 0 14 427,-2.1 2,-0.1 144,-0.1 145,-0.1 -0.815 360.0-104.1-122.1 167.1 21.2 38.8 12.9 3 3 A N > - 0 0 94 -2,-0.3 4,-1.3 1,-0.1 3,-0.4 -0.469 36.3-102.6 -87.9 168.2 24.5 37.0 12.3 4 4 A D H > S+ 0 0 53 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.756 117.3 58.3 -59.8 -32.5 26.7 35.8 15.1 5 5 A N H > S+ 0 0 73 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.902 106.2 49.9 -64.9 -42.6 29.2 38.7 14.9 6 6 A I H > S+ 0 0 3 -3,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.811 107.9 54.5 -63.4 -34.1 26.4 41.1 15.6 7 7 A K H X S+ 0 0 9 -4,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.901 106.6 50.1 -69.1 -40.6 25.3 39.0 18.6 8 8 A D H X S+ 0 0 63 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.928 111.5 50.0 -61.5 -44.8 28.8 39.2 20.1 9 9 A L H X S+ 0 0 4 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.875 108.6 51.0 -62.1 -39.9 28.8 42.9 19.7 10 10 A L H X S+ 0 0 5 -4,-2.0 4,-2.0 2,-0.2 5,-0.3 0.950 112.6 46.9 -62.8 -44.6 25.3 43.3 21.3 11 11 A D H X S+ 0 0 12 -4,-2.3 4,-1.0 2,-0.2 -2,-0.2 0.926 116.2 45.2 -62.6 -43.6 26.6 41.3 24.3 12 12 A W H < S+ 0 0 40 -4,-2.7 3,-0.3 1,-0.2 -2,-0.2 0.962 119.6 36.7 -66.9 -52.7 29.8 43.3 24.5 13 13 A Y H < S+ 0 0 0 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.671 111.7 57.5 -78.9 -16.8 28.3 46.8 24.2 14 14 A S H < S+ 0 0 4 -4,-2.0 393,-0.3 -5,-0.3 -1,-0.2 0.765 93.5 80.4 -83.7 -23.8 25.1 46.3 26.1 15 15 A S S < S- 0 0 20 -4,-1.0 390,-0.1 -3,-0.3 392,-0.1 -0.094 88.1-105.6 -71.1 173.9 26.9 45.2 29.3 16 16 A G - 0 0 17 390,-0.1 2,-0.3 1,-0.1 52,-0.2 -0.098 24.0-117.1 -91.6-162.8 28.4 47.9 31.5 17 17 A S - 0 0 19 387,-0.3 2,-0.4 50,-0.1 50,-0.2 -0.871 23.6-112.5-130.8 161.7 31.9 49.2 32.1 18 18 A D E -A 66 0A 5 48,-3.2 48,-2.3 -2,-0.3 2,-0.4 -0.848 28.8-166.7 -98.1 136.5 34.1 49.3 35.2 19 19 A T E +A 65 0A 44 -2,-0.4 2,-0.3 46,-0.2 46,-0.2 -0.991 14.9 162.1-127.9 127.1 34.9 52.6 36.8 20 20 A F E -A 64 0A 19 44,-1.9 44,-3.1 -2,-0.4 2,-0.4 -0.991 18.1-157.6-142.1 135.8 37.5 53.2 39.5 21 21 A T E + 0 0 78 -2,-0.3 17,-0.3 42,-0.2 42,-0.2 -0.951 68.5 10.9-121.0 142.6 39.1 56.5 40.4 22 22 A N E S+ 0 0 27 -2,-0.4 41,-0.2 40,-0.4 -1,-0.2 0.841 80.0 165.1 65.9 37.4 42.4 57.4 42.1 23 23 A S E -A 62 0A 1 39,-2.5 39,-2.5 -3,-0.2 2,-0.4 -0.369 31.8-121.6 -78.0 166.3 43.7 53.8 41.8 24 24 A E E -AB 61 36A 73 12,-3.0 12,-3.2 37,-0.2 2,-0.3 -0.921 13.2-122.4-119.9 134.7 47.4 53.2 42.4 25 25 A V E + B 0 35A 0 35,-2.5 34,-2.8 -2,-0.4 10,-0.2 -0.537 29.5 171.6 -74.2 127.3 50.0 51.7 40.0 26 26 A L E - 0 0 41 8,-3.0 2,-0.3 1,-0.4 9,-0.2 0.753 68.4 -4.0-100.7 -40.2 51.7 48.6 41.5 27 27 A D E - B 0 34A 91 7,-1.7 7,-2.5 30,-0.1 -1,-0.4 -0.979 54.1-161.9-152.7 152.0 53.6 47.4 38.4 28 28 A N E + B 0 33A 49 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.889 21.2 163.0-143.3 105.4 53.9 48.3 34.7 29 29 A S E > - B 0 32A 53 3,-0.9 3,-1.6 -2,-0.4 2,-0.3 -0.568 53.2 -63.3-112.2 177.7 55.3 45.8 32.2 30 30 A L T 3 S+ 0 0 164 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 -0.487 122.2 2.4 -64.4 123.0 55.1 45.7 28.4 31 31 A G T 3 S+ 0 0 26 -2,-0.3 16,-2.3 18,-0.1 2,-0.3 0.561 127.0 49.4 79.1 9.0 51.5 45.3 27.4 32 32 A S E < -BC 29 46A 25 -3,-1.6 -3,-0.9 14,-0.3 2,-0.3 -0.988 55.5-151.1-165.6 171.4 50.0 45.4 30.9 33 33 A M E -BC 28 45A 1 12,-1.6 12,-2.3 -2,-0.3 2,-0.5 -0.980 12.6-144.7-149.3 148.2 49.6 47.1 34.3 34 34 A R E -BC 27 44A 105 -7,-2.5 -8,-3.0 -2,-0.3 -7,-1.7 -0.989 30.1-177.7-116.4 122.8 48.8 45.8 37.8 35 35 A I E -BC 25 43A 0 8,-2.7 8,-2.9 -2,-0.5 2,-0.6 -0.943 23.8-141.6-128.8 144.4 46.8 48.4 39.7 36 36 A K E -BC 24 42A 84 -12,-3.2 -12,-3.0 -2,-0.3 6,-0.2 -0.917 20.1-149.8-107.2 121.8 45.4 48.6 43.2 37 37 A N > - 0 0 4 4,-2.7 3,-2.0 -2,-0.6 -14,-0.1 -0.478 26.2-111.4 -86.5 158.0 41.9 50.2 43.5 38 38 A T T 3 S+ 0 0 91 -17,-0.3 -1,-0.1 1,-0.3 -16,-0.0 0.743 115.5 61.3 -62.3 -24.0 40.8 52.2 46.6 39 39 A D T 3 S- 0 0 4 352,-0.1 353,-2.0 497,-0.1 -1,-0.3 0.509 122.9-102.9 -80.3 -2.7 38.3 49.5 47.6 40 40 A G S < S+ 0 0 18 -3,-2.0 40,-0.3 1,-0.3 -2,-0.1 0.224 80.1 126.1 104.2 -14.7 41.2 47.0 47.9 41 41 A S - 0 0 0 38,-0.1 -4,-2.7 -5,-0.1 2,-0.4 -0.299 53.4-130.4 -75.7 164.0 40.8 45.0 44.7 42 42 A I E -Cd 36 81A 7 38,-2.8 40,-2.7 -6,-0.2 2,-0.4 -0.901 14.3-154.1-113.5 139.2 43.6 44.5 42.1 43 43 A S E -Cd 35 82A 0 -8,-2.9 -8,-2.7 -2,-0.4 2,-0.6 -0.980 4.5-163.9-116.7 129.9 43.1 45.2 38.4 44 44 A L E -Cd 34 83A 59 38,-2.6 40,-2.2 -2,-0.4 2,-0.4 -0.972 20.3-175.8-109.8 111.9 45.2 43.4 35.8 45 45 A I E -Cd 33 84A 0 -12,-2.3 -12,-1.6 -2,-0.6 2,-0.3 -0.930 14.6-145.9-118.4 132.6 44.8 45.4 32.6 46 46 A I E -Cd 32 85A 79 38,-1.8 40,-2.4 -2,-0.4 -14,-0.3 -0.732 7.5-167.2 -97.9 149.8 46.2 44.5 29.2 47 47 A F + 0 0 9 -16,-2.3 -16,-0.1 -2,-0.3 128,-0.0 -0.869 9.0 175.4-135.6 92.5 47.3 47.1 26.6 48 48 A P + 0 0 63 0, 0.0 127,-0.1 0, 0.0 5,-0.1 0.554 50.3 92.7 -79.0 -8.3 47.8 45.5 23.2 49 49 A S > - 0 0 7 3,-0.4 3,-0.7 125,-0.2 127,-0.2 -0.710 58.8-155.4 -95.2 134.9 48.7 48.6 21.2 50 50 A P T 3 S+ 0 0 101 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.810 99.3 57.3 -72.6 -22.1 52.2 50.0 20.5 51 51 A Y T 3 S+ 0 0 131 1,-0.3 2,-0.3 124,-0.2 125,-0.1 0.613 110.8 41.7 -80.9 -15.8 50.6 53.5 20.1 52 52 A Y < + 0 0 11 -3,-0.7 -3,-0.4 126,-0.2 -1,-0.3 -0.740 68.6 151.4-135.9 81.8 49.0 53.5 23.5 53 53 A S - 0 0 68 -3,-0.3 -23,-0.0 -2,-0.3 -6,-0.0 -0.883 43.7-132.6-115.0 95.0 51.5 52.1 26.0 54 54 A P - 0 0 11 0, 0.0 -22,-0.1 0, 0.0 -23,-0.1 -0.213 17.5-166.3 -50.4 130.6 50.7 53.6 29.4 55 55 A A + 0 0 87 2,-0.0 -27,-0.1 0, 0.0 2,-0.0 0.177 35.1 138.0-108.8 16.2 54.0 54.9 31.0 56 56 A F - 0 0 35 1,-0.1 2,-0.2 -29,-0.1 3,-0.1 -0.332 43.8-139.4 -62.6 141.6 52.8 55.4 34.6 57 57 A T > - 0 0 68 1,-0.1 3,-2.2 197,-0.1 -32,-0.3 -0.615 34.9 -68.7-103.1 162.6 55.3 54.3 37.2 58 58 A K T 3 S+ 0 0 136 1,-0.3 -32,-0.2 -2,-0.2 -1,-0.1 -0.184 120.5 25.7 -48.0 132.6 54.7 52.5 40.5 59 59 A G T 3 S+ 0 0 9 -34,-2.8 -1,-0.3 1,-0.3 -33,-0.1 0.105 89.8 127.1 97.0 -22.7 53.0 54.7 43.0 60 60 A E < - 0 0 23 -3,-2.2 -35,-2.5 -36,-0.1 2,-0.4 -0.291 59.1-119.9 -69.2 154.4 51.2 57.0 40.5 61 61 A K E +A 24 0A 78 -37,-0.2 30,-0.4 -3,-0.1 2,-0.3 -0.790 36.3 173.8 -97.1 138.4 47.5 57.6 40.6 62 62 A V E -A 23 0A 0 -39,-2.5 -39,-2.5 -2,-0.4 2,-0.4 -0.893 25.9-129.4-138.9 165.7 45.3 56.7 37.7 63 63 A D E - E 0 89A 1 26,-2.3 26,-2.0 -2,-0.3 2,-0.4 -0.921 17.6-150.3-116.9 145.0 41.6 56.5 36.7 64 64 A L E +AE 20 88A 0 -44,-3.1 -44,-1.9 -2,-0.4 2,-0.3 -0.973 26.7 161.8-119.0 130.1 40.0 53.4 35.1 65 65 A N E +A 19 0A 21 22,-2.0 2,-0.2 -2,-0.4 -46,-0.2 -0.783 45.2 132.9-143.8 83.7 37.0 53.6 32.6 66 66 A T E -A 18 0A 6 -48,-2.3 -48,-3.2 -2,-0.3 2,-0.4 -0.725 53.8-113.2-135.6 177.5 37.5 50.1 31.3 67 67 A K E -F 85 0A 8 18,-0.9 18,-1.5 -50,-0.2 2,-0.2 -0.947 27.4-120.4-121.1 142.4 35.8 46.9 30.3 68 68 A R E -F 84 0A 57 -2,-0.4 16,-0.3 -52,-0.2 3,-0.1 -0.571 12.7-163.5 -81.4 139.5 36.1 43.4 31.9 69 69 A T E S- 0 0 53 14,-2.7 2,-0.3 1,-0.3 15,-0.2 0.557 73.9 -4.9 -94.9 -16.5 37.4 40.6 29.7 70 70 A K E S-F 83 0A 92 13,-0.9 13,-0.6 391,-0.0 -1,-0.3 -0.973 95.0 -58.1-166.6 169.0 36.2 37.9 32.1 71 71 A K E - 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