==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 11-DEC-96 5TSS . 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, . 388 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19581.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 246 63.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 108 27.8 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 . 3 0.8 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 . 30 7.7 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 1 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 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 0 PARALLEL BRIDGES PER LADDER . 0 9 2 1 7 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 1 1 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 0 145 0, 0.0 145,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 -73.9 31.1 61.2 -43.2 2 2 A T - 0 0 26 143,-0.1 2,-0.2 1,-0.1 145,-0.1 -0.338 360.0-112.2 -82.1 164.8 31.4 61.0 -39.4 3 3 A N >> - 0 0 90 -2,-0.1 4,-2.1 1,-0.1 3,-1.1 -0.658 28.1-102.4 -98.3 158.6 30.6 63.9 -37.1 4 4 A D H 3> S+ 0 0 127 1,-0.3 4,-2.9 -2,-0.2 5,-0.2 0.783 120.4 59.0 -43.7 -39.6 32.9 66.1 -34.9 5 5 A N H 3> S+ 0 0 89 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.919 110.6 40.9 -59.3 -46.1 31.8 64.1 -31.8 6 6 A I H <> S+ 0 0 10 -3,-1.1 4,-2.2 2,-0.2 -1,-0.2 0.784 113.2 55.4 -74.3 -27.2 33.0 60.9 -33.3 7 7 A K H X S+ 0 0 90 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.927 106.2 50.4 -71.3 -41.9 36.1 62.5 -34.6 8 8 A D H X S+ 0 0 111 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.909 108.9 52.5 -61.5 -42.0 37.0 63.8 -31.2 9 9 A L H X S+ 0 0 10 -4,-1.7 4,-2.8 1,-0.2 5,-0.3 0.980 108.2 50.4 -57.5 -53.7 36.6 60.3 -29.8 10 10 A L H X S+ 0 0 35 -4,-2.2 4,-1.2 1,-0.3 -1,-0.2 0.824 109.6 50.9 -54.2 -39.0 38.9 58.9 -32.4 11 11 A D H < S+ 0 0 114 -4,-2.1 4,-0.5 2,-0.2 3,-0.3 0.929 112.2 48.2 -65.3 -41.8 41.5 61.5 -31.6 12 12 A W H >< S+ 0 0 40 -4,-2.7 3,-1.2 -3,-0.3 -2,-0.2 0.978 118.0 38.1 -60.2 -58.2 41.2 60.6 -28.0 13 13 A Y H 3< S+ 0 0 0 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.520 114.3 54.1 -76.0 -4.8 41.5 56.9 -28.5 14 14 A S T 3< S+ 0 0 48 -4,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.351 93.1 80.9-108.6 3.8 44.1 57.0 -31.2 15 15 A S S < S- 0 0 57 -3,-1.2 -3,-0.0 -4,-0.5 52,-0.0 -0.249 87.2-107.9 -88.8-171.1 46.5 59.1 -29.3 16 16 A G - 0 0 48 -2,-0.1 2,-0.3 52,-0.0 -1,-0.2 0.286 21.0-126.2 -99.2-134.3 48.7 57.1 -26.8 17 17 A S - 0 0 47 50,-0.1 2,-0.3 2,-0.0 50,-0.2 -0.904 20.6-110.8-175.9 148.2 48.9 56.7 -23.1 18 18 A D E -A 66 0A 17 48,-2.0 48,-1.2 -2,-0.3 2,-0.4 -0.720 27.2-168.1 -91.0 139.6 51.7 57.0 -20.5 19 19 A T E +A 65 0A 95 -2,-0.3 2,-0.3 46,-0.2 46,-0.2 -0.996 15.6 162.3-128.1 131.3 52.9 53.9 -18.8 20 20 A F E -A 64 0A 31 44,-2.7 44,-3.0 -2,-0.4 2,-0.3 -0.984 20.8-151.1-151.8 139.6 55.1 54.2 -15.7 21 21 A T E S+ 0 0 79 -2,-0.3 17,-0.5 42,-0.2 42,-0.2 -0.796 70.3 4.5-113.3 160.3 56.1 51.8 -12.9 22 22 A N E S+ 0 0 77 -2,-0.3 41,-0.2 1,-0.1 -1,-0.2 0.809 77.1 169.2 36.8 52.3 57.0 52.4 -9.3 23 23 A S E -A 62 0A 0 39,-3.2 39,-1.9 -3,-0.2 2,-0.4 -0.384 29.9-121.8 -79.3 170.0 56.4 56.1 -9.3 24 24 A E E -AB 61 36A 45 12,-2.3 12,-2.6 37,-0.2 2,-0.4 -0.980 12.9-123.1-124.9 131.4 56.4 58.0 -6.0 25 25 A V E + B 0 35A 0 35,-2.0 34,-1.6 -2,-0.4 10,-0.3 -0.501 24.0 179.7 -70.1 117.3 53.6 60.1 -4.5 26 26 A L E S- 0 0 44 8,-2.2 2,-0.3 -2,-0.4 9,-0.2 0.895 72.1 -13.5 -85.6 -42.3 54.7 63.6 -3.7 27 27 A D E - B 0 34A 61 7,-1.6 7,-2.0 30,-0.1 2,-0.5 -0.981 56.4-149.1-160.5 144.8 51.3 64.6 -2.4 28 28 A N E + B 0 33A 50 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.964 26.3 163.4-119.7 120.0 47.8 63.4 -2.3 29 29 A S - 0 0 60 3,-1.8 2,-0.6 -2,-0.5 3,-0.3 -0.477 49.6 -68.2-123.9-174.8 44.8 65.7 -2.2 30 30 A L S S- 0 0 163 1,-0.2 3,-0.1 -2,-0.2 23,-0.0 -0.751 121.1 -4.3 -80.3 120.4 41.1 65.6 -2.8 31 31 A G S S+ 0 0 29 -2,-0.6 16,-3.2 1,-0.1 2,-0.3 0.335 127.8 70.5 79.6 -3.9 40.6 65.1 -6.5 32 32 A S E - C 0 46A 47 -3,-0.3 -3,-1.8 14,-0.3 2,-0.3 -0.906 49.8-170.4-144.3 167.7 44.3 65.2 -7.2 33 33 A M E -BC 28 45A 3 12,-1.4 12,-1.9 -2,-0.3 2,-0.4 -0.963 8.8-158.7-153.8 144.0 47.7 63.6 -7.0 34 34 A R E +BC 27 44A 94 -7,-2.0 -8,-2.2 -2,-0.3 -7,-1.6 -0.986 24.9 171.3-125.4 134.9 51.2 64.9 -7.8 35 35 A I E -BC 25 43A 0 8,-2.1 8,-2.5 -2,-0.4 2,-0.4 -0.950 28.9-134.0-145.5 158.4 53.9 62.2 -8.4 36 36 A K E -BC 24 42A 93 -12,-2.6 -12,-2.3 -2,-0.3 6,-0.2 -0.973 24.2-145.2-117.4 134.0 57.5 61.9 -9.6 37 37 A N > - 0 0 6 4,-3.3 3,-2.6 -2,-0.4 -14,-0.1 -0.549 28.7-104.6 -95.6 164.8 58.4 59.2 -12.1 38 38 A T T 3 S+ 0 0 108 -17,-0.5 -1,-0.1 1,-0.3 -16,-0.1 0.674 122.7 57.1 -56.9 -23.4 61.6 57.1 -12.5 39 39 A D T 3 S- 0 0 99 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.245 122.5-106.9 -92.7 11.6 62.5 59.3 -15.4 40 40 A G S < S+ 0 0 48 -3,-2.6 40,-0.3 1,-0.2 2,-0.1 0.417 75.8 130.2 84.1 -5.3 62.3 62.4 -13.2 41 41 A S - 0 0 2 38,-0.1 -4,-3.3 -5,-0.1 2,-0.3 -0.482 51.2-133.5 -82.3 156.7 59.1 64.0 -14.5 42 42 A I E -Cd 36 81A 22 38,-2.1 40,-2.9 -6,-0.2 2,-0.4 -0.799 16.9-154.5-104.7 150.0 56.3 65.1 -12.2 43 43 A S E -Cd 35 82A 0 -8,-2.5 -8,-2.1 -2,-0.3 2,-0.5 -0.915 9.4-161.2-124.0 146.7 52.7 64.1 -13.0 44 44 A L E -Cd 34 83A 47 38,-2.0 40,-1.0 -2,-0.4 2,-0.4 -0.926 20.3-177.0-127.4 98.1 49.6 66.0 -11.9 45 45 A I E -Cd 33 84A 1 -12,-1.9 -12,-1.4 -2,-0.5 2,-0.3 -0.898 12.9-148.8-102.7 132.0 46.8 63.5 -12.2 46 46 A I E -Cd 32 85A 82 38,-1.6 40,-2.9 -2,-0.4 -14,-0.3 -0.777 6.4-164.4 -98.8 144.0 43.2 64.5 -11.4 47 47 A F + 0 0 10 -16,-3.2 128,-0.1 -2,-0.3 38,-0.0 -0.988 11.8 173.2-126.6 111.9 40.6 62.1 -10.0 48 48 A P + 0 0 59 0, 0.0 127,-0.1 0, 0.0 -1,-0.1 0.516 47.2 95.1-100.3 -4.9 37.1 63.4 -10.4 49 49 A S > - 0 0 5 3,-0.4 3,-1.5 125,-0.2 127,-0.2 -0.756 58.6-154.3 -91.7 127.8 35.1 60.4 -9.3 50 50 A P T 3 S+ 0 0 101 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.835 99.7 59.2 -65.4 -21.5 33.9 60.2 -5.7 51 51 A Y T 3 S+ 0 0 138 124,-0.3 2,-0.3 1,-0.2 125,-0.1 0.558 109.4 42.3 -82.1 -9.3 33.9 56.4 -6.2 52 52 A Y < + 0 0 9 -3,-1.5 -3,-0.4 126,-0.2 -1,-0.2 -0.743 67.5 153.7-140.0 82.1 37.6 56.3 -7.1 53 53 A S - 0 0 69 -3,-0.3 -23,-0.0 -2,-0.3 125,-0.0 -0.858 42.5-130.3-116.9 96.1 39.6 58.5 -4.7 54 54 A P - 0 0 13 0, 0.0 -22,-0.1 0, 0.0 -23,-0.1 -0.137 16.3-164.2 -48.0 128.9 43.2 57.2 -4.5 55 55 A A + 0 0 88 2,-0.0 2,-0.2 -27,-0.0 -27,-0.1 -0.082 35.9 140.0-109.1 31.0 44.3 56.8 -0.8 56 56 A F - 0 0 33 -29,-0.1 2,-0.3 4,-0.0 3,-0.0 -0.522 43.9-139.2 -75.1 136.7 48.1 56.5 -1.4 57 57 A T > - 0 0 95 -2,-0.2 3,-2.0 1,-0.1 -32,-0.3 -0.774 34.9 -79.8 -99.2 147.9 50.1 58.4 1.2 58 58 A K T 3 S+ 0 0 137 -2,-0.3 -32,-0.2 1,-0.2 -1,-0.1 -0.152 116.4 34.2 -41.3 131.2 53.2 60.4 0.3 59 59 A G T 3 S+ 0 0 42 -34,-1.6 -1,-0.2 1,-0.4 -33,-0.1 0.082 89.1 124.9 108.3 -22.2 56.3 58.2 -0.1 60 60 A E < - 0 0 80 -3,-2.0 -35,-2.0 -35,-0.1 -1,-0.4 -0.341 60.4-119.8 -75.2 150.9 54.5 55.3 -1.6 61 61 A K E +A 24 0A 83 -37,-0.2 30,-0.4 -3,-0.1 2,-0.3 -0.656 38.6 172.4 -87.2 144.9 55.2 53.6 -5.0 62 62 A V E -A 23 0A 0 -39,-1.9 -39,-3.2 -2,-0.3 2,-0.4 -0.954 26.7-118.4-148.1 165.0 52.5 53.5 -7.6 63 63 A D E - E 0 89A 1 26,-2.5 26,-1.5 -2,-0.3 2,-0.5 -0.852 17.2-151.7-112.6 145.8 51.8 52.6 -11.2 64 64 A L E +AE 20 88A 0 -44,-3.0 -44,-2.7 -2,-0.4 24,-0.2 -0.974 30.9 152.1-120.3 126.9 50.6 54.8 -14.0 65 65 A N E +A 19 0A 26 22,-1.5 -46,-0.2 -2,-0.5 2,-0.2 -0.665 44.9 134.7-146.2 76.2 48.6 53.7 -17.0 66 66 A T E -A 18 0A 5 -48,-1.2 -48,-2.0 -2,-0.1 2,-0.4 -0.623 51.1-123.5-123.6 178.4 47.0 57.1 -17.6 67 67 A K E -F 85 0A 10 18,-0.8 18,-1.7 -50,-0.2 2,-0.1 -0.978 27.2-119.1-129.2 142.6 46.2 59.5 -20.5 68 68 A R E -F 84 0A 78 -2,-0.4 16,-0.3 16,-0.2 3,-0.1 -0.452 18.1-169.5 -79.7 154.8 47.3 63.2 -20.7 69 69 A T S S+ 0 0 70 14,-3.6 2,-0.2 -2,-0.1 15,-0.2 0.669 72.8 22.5-113.5 -36.1 44.7 66.0 -20.9 70 70 A K S S- 0 0 123 13,-1.1 2,-0.4 3,-0.0 13,-0.3 -0.631 99.8 -81.2-118.8-177.8 46.8 69.0 -21.8 71 71 A K - 0 0 133 -2,-0.2 -2,-0.0 11,-0.1 0, 0.0 -0.727 53.3-114.8 -85.1 134.0 50.2 69.2 -23.4 72 72 A S - 0 0 9 -2,-0.4 2,-0.3 10,-0.1 10,-0.2 -0.230 33.4-132.0 -60.7 166.7 52.9 68.5 -20.8 73 73 A Q E -G 81 0A 111 8,-1.9 8,-1.9 -3,-0.0 2,-0.6 -0.944 10.6-145.5-129.5 144.6 55.2 71.5 -20.0 74 74 A H E -G 80 0A 131 -2,-0.3 6,-0.2 6,-0.2 5,-0.0 -0.971 35.9-145.8-102.6 118.3 59.0 72.0 -19.8 75 75 A T > - 0 0 40 4,-2.3 3,-1.1 -2,-0.6 -1,-0.0 -0.038 26.6 -95.1 -77.8-177.2 59.3 74.6 -17.0 76 76 A S T 3 S+ 0 0 137 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.867 130.7 48.1 -69.0 -33.3 61.9 77.4 -16.6 77 77 A E T 3 S- 0 0 159 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.214 121.2-113.6 -90.0 14.6 63.9 75.0 -14.4 78 78 A G < + 0 0 55 -3,-1.1 2,-0.3 1,-0.2 -2,-0.1 0.662 65.7 148.1 65.4 16.0 63.5 72.3 -17.0 79 79 A T - 0 0 46 1,-0.0 -4,-2.3 -38,-0.0 2,-0.8 -0.661 46.0-128.6 -84.2 140.9 61.4 70.1 -14.9 80 80 A Y E - G 0 74A 65 -2,-0.3 -38,-2.1 -40,-0.3 2,-0.6 -0.827 23.1-169.4 -99.2 109.6 58.8 68.1 -16.9 81 81 A I E -dG 42 73A 27 -8,-1.9 -8,-1.9 -2,-0.8 2,-0.3 -0.798 4.3-159.7-100.7 113.7 55.2 68.3 -15.7 82 82 A H E -d 43 0A 4 -40,-2.9 -38,-2.0 -2,-0.6 2,-0.7 -0.740 8.6-149.3 -94.3 140.7 52.6 65.9 -17.2 83 83 A F E +d 44 0A 29 -2,-0.3 -14,-3.6 -13,-0.3 -13,-1.1 -0.799 36.7 158.3-110.1 84.7 48.9 66.8 -16.9 84 84 A Q E -dF 45 68A 1 -40,-1.0 -38,-1.6 -2,-0.7 2,-0.3 -0.467 30.8-137.1-104.7 173.3 47.1 63.4 -16.7 85 85 A I E -dF 46 67A 16 -18,-1.7 -18,-0.8 -40,-0.3 -38,-0.2 -0.997 56.2 -27.9-136.8 141.1 43.8 62.0 -15.5 86 86 A S S S+ 0 0 0 -40,-2.9 -19,-0.1 -2,-0.3 -21,-0.1 0.109 79.4 107.5 45.3-173.5 42.8 58.8 -13.5 87 87 A G + 0 0 2 1,-0.2 -22,-1.5 -21,-0.1 2,-0.4 0.840 33.5 135.7 84.6 38.4 45.0 55.7 -13.7 88 88 A V E +E 64 0A 1 -24,-0.2 2,-0.3 36,-0.0 -1,-0.2 -0.940 20.3 158.2-118.5 137.2 46.9 55.2 -10.5 89 89 A T E -E 63 0A 3 -26,-1.5 -26,-2.5 -2,-0.4 2,-0.2 -0.849 43.2 -82.0-142.2-179.8 47.3 51.7 -9.0 90 90 A N - 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