==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 11-DEC-96 3TSS . 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, . 190 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9684.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 55 28.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 . 14 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 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 0 PARALLEL BRIDGES PER LADDER . 0 5 1 0 4 0 1 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 . 2 0 0 1 0 0 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 5 A N > 0 0 118 0, 0.0 4,-2.2 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 -33.0 26.4 -12.0 15.6 2 6 A I H > + 0 0 57 1,-0.2 4,-3.8 2,-0.2 5,-0.3 0.884 360.0 51.1 -50.7 -54.9 23.6 -14.1 14.3 3 7 A K H > S+ 0 0 146 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.903 112.1 49.4 -52.5 -42.1 22.2 -15.4 17.7 4 8 A D H > S+ 0 0 83 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.919 115.7 42.1 -63.6 -42.8 22.2 -11.8 18.9 5 9 A L H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 5,-0.3 0.948 115.7 48.3 -69.7 -48.3 20.3 -10.6 15.8 6 10 A L H X S+ 0 0 54 -4,-3.8 4,-2.3 1,-0.2 5,-0.4 0.923 114.5 48.4 -58.6 -41.6 18.0 -13.6 15.8 7 11 A D H X S+ 0 0 75 -4,-3.0 4,-0.9 -5,-0.3 -1,-0.2 0.932 114.8 42.7 -63.9 -51.6 17.3 -13.1 19.5 8 12 A W H < S+ 0 0 37 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.929 123.4 35.7 -63.1 -44.3 16.6 -9.4 19.2 9 13 A Y H < S+ 0 0 2 -4,-3.0 -2,-0.2 -5,-0.2 -3,-0.2 0.717 112.0 52.3 -89.7 -21.5 14.5 -9.5 16.1 10 14 A S H < S+ 0 0 46 -4,-2.3 -1,-0.2 -5,-0.3 -3,-0.2 0.726 99.3 78.3 -85.9 -20.0 12.5 -12.7 16.3 11 15 A S S < S- 0 0 54 -4,-0.9 2,-0.0 -5,-0.4 -3,-0.0 -0.207 89.3-100.0 -76.5 176.5 11.3 -11.8 19.7 12 16 A G - 0 0 60 1,-0.0 2,-0.3 119,-0.0 -1,-0.1 -0.176 25.4-133.0 -89.6-173.8 8.5 -9.3 20.3 13 17 A S - 0 0 39 50,-0.1 2,-0.4 -2,-0.0 50,-0.2 -0.832 25.0-103.0-132.2 168.2 8.5 -5.6 21.2 14 18 A D E -A 62 0A 22 48,-3.3 48,-2.2 -2,-0.3 2,-0.5 -0.831 30.9-170.1 -99.7 133.6 6.5 -3.7 23.8 15 19 A T E +A 61 0A 77 -2,-0.4 2,-0.4 46,-0.2 46,-0.2 -0.990 12.4 164.5-125.8 127.0 3.6 -1.5 22.6 16 20 A F E -A 60 0A 24 44,-2.3 44,-3.2 -2,-0.5 2,-0.4 -0.990 18.4-154.8-139.3 139.4 1.9 0.9 24.9 17 21 A T E S+ 0 0 69 -2,-0.4 17,-0.4 42,-0.2 42,-0.2 -0.891 70.5 8.3-118.3 148.5 -0.4 3.7 24.0 18 22 A N E S+ 0 0 76 -2,-0.4 41,-0.2 1,-0.2 -1,-0.2 0.863 77.7 167.8 55.6 42.6 -1.1 6.9 25.9 19 23 A S E -A 58 0A 0 39,-3.1 39,-2.8 -3,-0.2 2,-0.4 -0.519 33.1-120.2 -80.1 156.5 1.5 6.3 28.5 20 24 A E E -AB 57 32A 70 12,-3.1 12,-3.4 37,-0.2 2,-0.4 -0.850 15.5-122.1-106.2 137.9 2.2 9.3 30.7 21 25 A V E + B 0 31A 0 35,-2.7 34,-3.5 -2,-0.4 10,-0.2 -0.629 30.9 172.1 -77.0 121.2 5.6 11.0 30.9 22 26 A L E - 0 0 28 8,-3.0 2,-0.3 -2,-0.4 9,-0.2 0.809 69.4 -2.4 -92.0 -46.9 6.8 11.0 34.5 23 27 A D E - B 0 30A 65 7,-2.2 7,-2.4 30,-0.1 -1,-0.4 -0.999 50.4-175.9-150.1 151.1 10.2 12.3 33.8 24 28 A N E + B 0 29A 49 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.838 38.2 113.5-149.5 100.7 12.4 13.3 30.9 25 29 A S E > + B 0 28A 51 3,-2.3 3,-1.4 -2,-0.3 -2,-0.0 -0.967 58.9 20.3-169.2 153.6 16.0 14.3 31.6 26 30 A L T 3 S- 0 0 176 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.805 127.4 -51.2 55.2 37.9 19.7 13.5 31.1 27 31 A G T 3 S+ 0 0 44 1,-0.2 16,-2.9 15,-0.1 2,-0.3 0.510 120.0 86.4 84.0 3.7 19.0 11.2 28.1 28 32 A S E < -BC 25 42A 33 -3,-1.4 -3,-2.3 14,-0.2 2,-0.4 -0.944 56.5-150.5-136.7 160.4 16.3 9.0 29.7 29 33 A M E -BC 24 41A 0 12,-2.6 12,-2.7 -2,-0.3 2,-0.5 -0.950 5.2-154.0-129.1 142.7 12.5 9.0 30.3 30 34 A R E -BC 23 40A 109 -7,-2.4 -8,-3.0 -2,-0.4 -7,-2.2 -0.996 26.5-175.6-116.4 120.9 10.5 7.5 33.0 31 35 A I E -BC 21 39A 0 8,-3.0 8,-3.1 -2,-0.5 2,-0.7 -0.947 23.9-140.1-125.7 141.4 7.0 6.7 31.7 32 36 A K E -BC 20 38A 84 -12,-3.4 -12,-3.1 -2,-0.4 2,-0.2 -0.890 22.8-153.2-101.6 116.2 3.9 5.4 33.3 33 37 A N > - 0 0 3 4,-2.9 3,-2.5 -2,-0.7 -14,-0.1 -0.596 25.6-113.9 -88.1 153.1 2.0 2.9 31.1 34 38 A T T 3 S+ 0 0 108 -17,-0.4 -1,-0.1 1,-0.3 -16,-0.0 0.612 115.1 62.5 -60.5 -16.7 -1.8 2.3 31.4 35 39 A D T 3 S- 0 0 99 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.404 122.3-106.0 -88.4 4.9 -1.2 -1.2 32.6 36 40 A G S < S+ 0 0 29 -3,-2.5 -2,-0.1 1,-0.3 2,-0.1 0.319 79.0 131.2 90.8 -7.3 0.5 0.3 35.7 37 41 A S - 0 0 3 38,-0.1 -4,-2.9 -5,-0.1 2,-0.5 -0.368 52.2-132.5 -77.8 158.1 4.0 -0.6 34.6 38 42 A I E -Cd 32 77A 26 38,-3.0 40,-2.7 -6,-0.2 2,-0.5 -0.955 15.0-155.4-113.4 128.3 6.9 1.9 34.6 39 43 A S E -Cd 31 78A 0 -8,-3.1 -8,-3.0 -2,-0.5 2,-0.7 -0.907 6.6-165.1-106.6 130.2 9.1 2.2 31.6 40 44 A L E -Cd 30 79A 67 38,-3.0 40,-2.0 -2,-0.5 2,-0.5 -0.962 21.5-174.8-110.7 109.1 12.7 3.6 32.0 41 45 A I E -Cd 29 80A 0 -12,-2.7 -12,-2.6 -2,-0.7 2,-0.3 -0.930 13.2-149.6-116.3 130.3 13.7 4.4 28.4 42 46 A I E -Cd 28 81A 66 38,-2.0 40,-2.6 -2,-0.5 -14,-0.2 -0.725 5.3-163.5 -97.5 150.7 17.1 5.5 27.3 43 47 A F + 0 0 15 -16,-2.9 5,-0.1 -2,-0.3 38,-0.1 -0.801 14.1 170.7-133.8 88.8 17.8 7.8 24.3 44 48 A P + 0 0 53 0, 0.0 127,-0.1 0, 0.0 -1,-0.1 0.661 48.6 96.3 -74.6 -19.5 21.5 7.5 23.4 45 49 A S > - 0 0 3 125,-0.3 3,-1.3 3,-0.2 127,-0.2 -0.577 63.2-151.1 -81.3 129.9 21.3 9.4 20.1 46 50 A P T 3 S+ 0 0 92 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.653 99.7 55.9 -70.1 -9.2 22.1 13.1 20.1 47 51 A Y T 3 S+ 0 0 128 126,-0.3 2,-0.4 1,-0.2 125,-0.1 0.539 103.3 54.3 -97.8 -9.1 19.7 13.4 17.2 48 52 A Y < + 0 0 7 -3,-1.3 -3,-0.2 126,-0.1 -1,-0.2 -0.851 58.2 149.8-131.5 96.2 16.7 11.9 18.9 49 53 A S - 0 0 89 -2,-0.4 2,-0.1 -3,-0.1 -21,-0.0 -0.951 41.6-134.1-129.4 103.3 15.7 13.5 22.1 50 54 A P - 0 0 13 0, 0.0 35,-0.1 0, 0.0 -2,-0.1 -0.425 9.5-156.2 -57.3 129.2 11.9 13.4 22.9 51 55 A A + 0 0 85 -2,-0.1 -27,-0.1 2,-0.0 2,-0.0 0.391 45.8 133.3 -90.7 4.5 10.8 16.8 24.0 52 56 A F - 0 0 33 1,-0.1 2,-0.1 -29,-0.1 3,-0.1 -0.280 42.8-151.2 -59.3 134.5 7.8 15.6 25.9 53 57 A T > - 0 0 85 1,-0.2 3,-2.1 4,-0.1 -32,-0.3 -0.444 37.2 -56.3-101.9 176.5 7.4 17.1 29.4 54 58 A K T 3 S+ 0 0 146 1,-0.3 -32,-0.2 -2,-0.1 -1,-0.2 -0.205 124.3 15.7 -52.8 132.4 5.9 15.8 32.6 55 59 A G T 3 S+ 0 0 32 -34,-3.5 -1,-0.3 1,-0.3 -33,-0.1 0.210 91.5 129.2 88.7 -20.1 2.3 14.8 32.2 56 60 A E < - 0 0 79 -3,-2.1 -35,-2.7 -35,-0.1 2,-0.4 -0.319 59.3-119.2 -66.6 152.7 2.4 14.7 28.4 57 61 A K E +A 20 0A 80 -37,-0.2 30,-0.3 -3,-0.1 2,-0.3 -0.785 36.3 173.9 -96.4 142.3 1.0 11.5 26.7 58 62 A V E -A 19 0A 0 -39,-2.8 -39,-3.1 -2,-0.4 2,-0.4 -0.929 27.0-127.1-141.6 162.9 3.2 9.3 24.5 59 63 A D E - E 0 85A 0 26,-2.5 26,-2.1 -2,-0.3 2,-0.4 -0.902 20.6-148.5-110.3 145.9 3.1 6.0 22.7 60 64 A L E +AE 16 84A 0 -44,-3.2 -44,-2.3 -2,-0.4 2,-0.3 -0.958 26.1 164.5-118.5 129.4 5.8 3.3 23.2 61 65 A N E +A 15 0A 13 22,-2.2 2,-0.2 -2,-0.4 -46,-0.2 -0.782 43.5 135.9-140.5 86.7 6.9 0.9 20.4 62 66 A T E -A 14 0A 1 -48,-2.2 -48,-3.3 -2,-0.3 2,-0.4 -0.806 51.3-120.5-139.5 172.6 10.1 -0.3 22.0 63 67 A K E -F 81 0A 9 18,-0.9 18,-1.6 -2,-0.2 2,-0.3 -0.910 27.1-121.2-121.0 144.4 12.5 -3.1 22.9 64 68 A R E -F 80 0A 107 -2,-0.4 16,-0.3 16,-0.2 3,-0.1 -0.620 17.7-172.9 -82.9 136.5 13.7 -4.2 26.4 65 69 A I S S+ 0 0 70 14,-3.1 2,-0.3 -2,-0.3 15,-0.2 0.456 74.4 24.3-106.3 -5.9 17.4 -4.1 26.9 66 70 A K S S- 0 0 149 13,-1.0 13,-0.4 3,-0.0 2,-0.3 -0.917 99.4 -78.4-146.6 169.3 17.3 -5.8 30.3 67 71 A K - 0 0 173 -2,-0.3 -2,-0.0 11,-0.1 10,-0.0 -0.585 51.4-114.1 -77.1 133.5 14.9 -8.1 32.1 68 72 A S - 0 0 17 -2,-0.3 2,-0.4 1,-0.1 10,-0.2 -0.338 29.6-137.4 -65.6 146.4 11.9 -6.3 33.6 69 73 A Q E -G 77 0A 108 8,-2.0 8,-2.2 -3,-0.0 2,-0.8 -0.913 2.9-144.0-113.1 135.2 11.8 -6.3 37.3 70 74 A H E -G 76 0A 109 -2,-0.4 6,-0.2 6,-0.2 4,-0.0 -0.869 31.0-145.2 -97.2 105.2 8.6 -6.9 39.4 71 75 A T > - 0 0 39 4,-3.5 3,-2.0 -2,-0.8 -1,-0.0 -0.183 24.0-107.4 -69.3 169.7 9.0 -4.6 42.4 72 76 A S T 3 S+ 0 0 142 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.664 120.8 63.8 -68.4 -16.8 8.0 -5.1 46.0 73 77 A E T 3 S- 0 0 170 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.366 121.5-109.1 -87.0 1.1 5.3 -2.5 45.2 74 78 A G S < S+ 0 0 47 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.550 78.0 132.3 80.7 11.7 3.8 -5.0 42.7 75 79 A T - 0 0 23 -38,-0.0 -4,-3.5 2,-0.0 2,-0.4 -0.733 53.3-136.3-101.5 138.7 4.9 -2.8 39.8 76 80 A W E - G 0 70A 121 -2,-0.3 -38,-3.0 -6,-0.2 2,-0.5 -0.756 16.0-159.6 -89.7 137.0 6.7 -4.0 36.7 77 81 A I E -dG 38 69A 46 -8,-2.2 -8,-2.0 -2,-0.4 2,-0.4 -0.994 6.5-160.5-120.0 124.3 9.7 -1.8 35.6 78 82 A H E -d 39 0A 8 -40,-2.7 -38,-3.0 -2,-0.5 2,-0.6 -0.866 9.5-150.5-105.8 145.8 10.8 -2.1 32.0 79 83 A F E +d 40 0A 49 -13,-0.4 -14,-3.1 -2,-0.4 -13,-1.0 -0.938 35.1 160.4-120.0 102.9 14.2 -1.1 30.7 80 84 A Q E -dF 41 64A 0 -40,-2.0 -38,-2.0 -2,-0.6 2,-0.4 -0.647 33.2-131.9-121.9 172.5 13.8 -0.1 27.1 81 85 A I E -dF 42 63A 16 -18,-1.6 -18,-0.9 -40,-0.2 -38,-0.2 -0.996 58.0 -39.0-134.7 128.1 15.5 1.9 24.5 82 86 A S S S+ 0 0 0 -40,-2.6 -21,-0.1 -2,-0.4 -39,-0.1 -0.023 74.4 115.3 59.2-162.4 14.0 4.5 22.1 83 87 A G + 0 0 0 1,-0.2 -22,-2.2 -23,-0.1 2,-0.5 0.806 37.0 140.4 70.9 37.2 10.6 4.2 20.5 84 88 A V E +E 60 0A 1 -24,-0.2 2,-0.3 36,-0.1 -1,-0.2 -0.955 20.1 156.1-115.0 120.5 8.7 7.1 22.1 85 89 A T E -E 59 0A 1 -26,-2.1 -26,-2.5 -2,-0.5 35,-0.0 -0.828 45.4 -84.0-134.8 171.1 6.4 9.1 19.8 86 90 A N - 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