==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 11-OCT-97 1AW7 . 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, . 776 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35011.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 526 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 219 28.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 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 . 63 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 2 1 1 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 8 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 18 4 3 14 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 ANTIPARALLEL BRIDGES PER LADDER . 8 0 0 4 0 1 3 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 0 105 0, 0.0 2,-0.3 0, 0.0 234,-0.2 0.000 360.0 360.0 360.0 141.0 -3.8 26.0 7.0 2 2 A T - 0 0 12 232,-1.9 145,-0.1 1,-0.1 146,-0.0 -0.824 360.0-112.4-111.6 156.6 -5.1 22.4 7.4 3 3 A N > - 0 0 98 -2,-0.3 4,-1.5 1,-0.1 3,-0.2 -0.154 39.0 -92.5 -80.4 176.0 -6.9 20.9 10.3 4 4 A D H > S+ 0 0 108 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.835 122.4 55.5 -57.1 -38.1 -5.5 18.2 12.6 5 5 A N H > S+ 0 0 119 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.868 106.6 49.4 -62.5 -44.9 -7.0 15.3 10.5 6 6 A I H > S+ 0 0 17 -3,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.852 109.8 52.8 -64.6 -29.0 -5.4 16.4 7.4 7 7 A K H X S+ 0 0 20 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.897 106.7 52.2 -72.5 -36.3 -2.0 16.7 9.2 8 8 A D H X S+ 0 0 99 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.940 109.8 49.2 -65.0 -38.4 -2.4 13.1 10.5 9 9 A L H X S+ 0 0 11 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.911 108.7 52.5 -67.9 -42.9 -3.0 11.9 6.9 10 10 A L H < S+ 0 0 11 -4,-2.2 4,-0.4 1,-0.2 -1,-0.2 0.906 110.6 48.7 -58.1 -42.6 0.1 13.8 5.7 11 11 A D H >< S+ 0 0 30 -4,-2.4 3,-0.6 2,-0.2 4,-0.3 0.878 111.1 50.2 -61.8 -45.6 2.2 12.1 8.4 12 12 A W H >< S+ 0 0 37 -4,-2.5 3,-1.1 1,-0.2 -2,-0.2 0.969 114.5 42.4 -56.6 -57.4 0.8 8.6 7.6 13 13 A Y T 3< S+ 0 0 4 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.286 116.9 46.0 -75.1 2.1 1.5 8.9 3.8 14 14 A S T < S+ 0 0 11 -3,-0.6 198,-0.5 -4,-0.4 -1,-0.2 0.200 87.9 87.6-124.3 13.6 5.0 10.5 4.1 15 15 A S S < S- 0 0 50 -3,-1.1 196,-0.2 -4,-0.3 -2,-0.1 0.182 91.4-121.6 -99.8 26.3 6.4 8.2 6.8 16 16 A G - 0 0 19 194,-0.2 2,-0.3 196,-0.2 -1,-0.3 -0.106 20.6-111.8 69.2-175.7 7.7 5.6 4.4 17 17 A S - 0 0 13 192,-0.6 2,-0.5 50,-0.1 50,-0.2 -0.952 19.9-111.3-153.2 156.7 7.0 1.8 4.0 18 18 A D E -A 66 0A 5 48,-3.4 48,-2.4 -2,-0.3 2,-0.5 -0.919 25.6-170.7 -96.5 128.3 8.8 -1.5 4.6 19 19 A T E +A 65 0A 23 -2,-0.5 2,-0.4 46,-0.2 46,-0.2 -0.987 12.1 167.2-119.9 113.9 9.7 -3.7 1.6 20 20 A F E -A 64 0A 1 44,-2.1 44,-2.6 -2,-0.5 2,-0.4 -0.981 19.1-152.5-127.2 138.6 11.1 -7.3 2.3 21 21 A T E S+ 0 0 47 -2,-0.4 17,-0.4 42,-0.2 42,-0.2 -0.875 72.0 5.1-112.9 141.1 11.5 -10.1 -0.3 22 22 A N E S+ 0 0 75 -2,-0.4 41,-0.2 1,-0.1 -1,-0.2 0.813 76.0 165.8 56.3 48.3 11.4 -13.8 0.6 23 23 A S E -A 62 0A 1 39,-2.5 39,-2.3 -3,-0.2 2,-0.5 -0.422 32.0-123.2 -80.8 169.5 10.5 -13.6 4.2 24 24 A E E -AB 61 36A 72 12,-2.5 12,-2.1 37,-0.2 37,-0.2 -0.954 11.7-121.4-124.3 132.5 9.4 -16.9 5.8 25 25 A V E + B 0 35A 0 35,-2.5 34,-2.2 -2,-0.5 10,-0.2 -0.401 28.7 173.4 -68.6 133.3 6.1 -17.6 7.6 26 26 A L E S- 0 0 47 8,-3.1 2,-0.3 1,-0.5 9,-0.2 0.671 70.2 -4.2-108.8 -27.3 6.7 -18.8 11.2 27 27 A D E - B 0 34A 72 7,-1.6 7,-2.0 30,-0.1 -1,-0.5 -0.987 53.8-165.4-166.2 148.6 3.0 -18.8 12.2 28 28 A N E + B 0 33A 46 -2,-0.3 5,-0.2 5,-0.2 30,-0.1 -0.887 18.3 165.2-146.4 108.7 -0.4 -17.9 10.9 29 29 A S - 0 0 56 3,-2.9 2,-0.7 -2,-0.3 3,-0.3 -0.172 60.3 -48.3-103.9-160.1 -3.5 -17.5 13.1 30 30 A L S S- 0 0 171 1,-0.2 -1,-0.1 -2,-0.1 17,-0.1 -0.744 124.9 -24.6 -75.0 111.4 -6.9 -16.0 12.5 31 31 A G S S+ 0 0 20 -2,-0.7 16,-2.2 23,-0.1 2,-0.3 0.599 121.0 87.6 56.7 24.4 -5.7 -12.7 11.1 32 32 A S E - C 0 46A 50 -3,-0.3 -3,-2.9 14,-0.2 2,-0.3 -0.955 51.3-171.0-148.3 131.8 -2.2 -12.3 12.5 33 33 A M E -BC 28 45A 1 12,-2.0 12,-1.8 -2,-0.3 2,-0.5 -0.918 14.6-148.2-122.1 153.8 1.0 -13.7 11.0 34 34 A R E -BC 27 44A 106 -7,-2.0 -8,-3.1 -2,-0.3 -7,-1.6 -1.000 25.4-178.1-124.7 116.0 4.6 -14.0 12.5 35 35 A I E -BC 25 43A 0 8,-2.7 8,-2.3 -2,-0.5 2,-0.5 -0.958 22.5-145.7-126.2 135.2 7.2 -13.6 9.7 36 36 A K E -BC 24 42A 100 -12,-2.1 -12,-2.5 -2,-0.4 6,-0.2 -0.919 24.2-148.2-101.3 126.3 11.1 -13.8 9.9 37 37 A N > - 0 0 6 4,-3.4 3,-2.1 -2,-0.5 -14,-0.1 -0.568 28.2-100.6 -91.7 164.5 12.7 -11.4 7.4 38 38 A T T 3 S+ 0 0 59 -17,-0.4 304,-0.4 1,-0.3 -1,-0.1 0.662 119.4 56.0 -57.9 -15.5 16.1 -11.9 5.5 39 39 A D T 3 S- 0 0 2 157,-0.1 158,-1.9 302,-0.1 -1,-0.3 0.404 121.7-100.0 -99.3 1.7 17.8 -9.5 8.0 40 40 A G S < S+ 0 0 15 -3,-2.1 40,-0.2 1,-0.4 2,-0.1 0.342 82.7 125.4 102.3 -10.8 16.9 -11.3 11.1 41 41 A S - 0 0 0 38,-0.1 -4,-3.4 -5,-0.1 2,-0.4 -0.488 51.2-138.9 -84.1 161.6 14.0 -9.2 12.2 42 42 A I E -Cd 36 81A 15 38,-1.9 40,-2.4 -6,-0.2 2,-0.4 -0.963 10.1-154.6-117.3 137.0 10.5 -10.6 12.9 43 43 A S E -Cd 35 82A 0 -8,-2.3 -8,-2.7 -2,-0.4 2,-0.7 -0.906 5.0-156.4-111.7 131.1 7.3 -8.8 11.7 44 44 A L E -Cd 34 83A 57 38,-2.7 40,-2.1 -2,-0.4 2,-0.4 -0.979 24.6-172.2-106.4 111.1 3.9 -9.3 13.5 45 45 A I E -Cd 33 84A 1 -12,-1.8 -12,-2.0 -2,-0.7 2,-0.3 -0.906 9.5-152.3-114.2 131.0 1.4 -8.4 10.8 46 46 A I E -Cd 32 85A 80 38,-1.7 40,-2.4 -2,-0.4 -14,-0.2 -0.776 6.6-161.3-106.8 158.0 -2.4 -8.1 11.3 47 47 A F + 0 0 12 -16,-2.2 5,-0.1 -2,-0.3 38,-0.1 -0.787 14.3 171.2-137.7 87.1 -5.2 -8.6 8.8 48 48 A P + 0 0 52 0, 0.0 127,-0.1 0, 0.0 -1,-0.1 0.628 48.7 95.9 -71.3 -22.5 -8.4 -7.0 10.0 49 49 A S > - 0 0 6 3,-0.4 3,-1.2 125,-0.2 127,-0.2 -0.596 63.9-148.7 -77.8 133.9 -10.5 -7.4 6.8 50 50 A P T 3 S+ 0 0 104 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.570 101.1 55.3 -73.3 -7.4 -12.9 -10.4 6.5 51 51 A Y T 3 S+ 0 0 123 126,-0.4 2,-0.3 1,-0.2 125,-0.1 0.434 109.6 43.6-105.3 5.7 -12.1 -10.3 2.8 52 52 A Y < + 0 0 11 -3,-1.2 -3,-0.4 126,-0.2 -1,-0.2 -0.764 55.9 135.8-157.5 93.5 -8.3 -10.6 3.0 53 53 A S - 0 0 64 -2,-0.3 -6,-0.0 -3,-0.2 -21,-0.0 -0.835 51.5-126.9-140.4 99.7 -6.6 -13.0 5.3 54 54 A P - 0 0 15 0, 0.0 -23,-0.1 0, 0.0 -2,-0.1 -0.022 5.9-146.0 -46.0 140.9 -3.7 -14.8 3.5 55 55 A A + 0 0 91 2,-0.0 -27,-0.0 -27,-0.0 0, 0.0 0.670 48.8 135.2 -89.9 -12.4 -3.5 -18.6 3.5 56 56 A F - 0 0 37 1,-0.1 2,-0.2 3,-0.0 3,-0.1 0.032 40.2-151.8 -37.9 133.4 0.4 -19.1 3.6 57 57 A T > - 0 0 84 1,-0.2 3,-2.7 4,-0.1 -32,-0.3 -0.559 34.9 -53.4-112.9 169.4 1.5 -21.7 6.2 58 58 A K T 3 S+ 0 0 162 1,-0.3 -1,-0.2 -2,-0.2 -32,-0.2 -0.024 123.4 16.2 -39.7 125.1 4.6 -22.4 8.3 59 59 A G T 3 S+ 0 0 40 -34,-2.2 -1,-0.3 1,-0.3 -33,-0.1 0.194 91.1 126.2 94.7 -19.3 7.7 -22.5 6.1 60 60 A E < - 0 0 82 -3,-2.7 -35,-2.5 -36,-0.1 2,-0.4 -0.377 59.1-119.6 -73.3 159.7 6.3 -20.8 3.0 61 61 A K E +A 24 0A 94 -37,-0.2 30,-0.4 -3,-0.1 2,-0.3 -0.792 34.9 176.8 -99.8 138.8 8.0 -17.7 1.5 62 62 A V E -A 23 0A 0 -39,-2.3 -39,-2.5 -2,-0.4 2,-0.4 -0.859 25.8-125.7-136.1 165.1 6.2 -14.4 1.2 63 63 A D E - E 0 89A 0 26,-2.3 26,-2.2 -2,-0.3 2,-0.4 -0.928 20.1-150.1-111.1 140.2 6.8 -10.8 0.1 64 64 A L E +AE 20 88A 0 -44,-2.6 -44,-2.1 -2,-0.4 2,-0.3 -0.959 26.3 162.4-115.2 125.8 6.1 -7.7 2.4 65 65 A N E +A 19 0A 15 22,-2.2 2,-0.2 -2,-0.4 -46,-0.2 -0.810 45.6 129.2-136.2 85.0 5.1 -4.2 1.0 66 66 A T E -A 18 0A 1 -48,-2.4 -48,-3.4 -2,-0.3 2,-0.4 -0.843 52.8-118.8-141.0-177.9 3.7 -2.8 4.3 67 67 A K E -F 85 0A 10 18,-0.8 18,-1.2 -2,-0.2 2,-0.1 -0.940 26.8-118.6-131.8 141.7 3.5 -0.1 7.0 68 68 A R E -F 84 0A 53 -2,-0.4 16,-0.3 16,-0.2 3,-0.1 -0.462 12.8-163.5 -77.6 142.0 4.3 -0.0 10.7 69 69 A T S S+ 0 0 69 14,-2.9 2,-0.3 1,-0.2 15,-0.1 0.432 75.5 3.7-101.2 -11.5 1.4 0.8 13.0 70 70 A K S S- 0 0 120 13,-0.7 13,-0.4 0, 0.0 2,-0.2 -0.930 99.6 -59.0-160.2 175.3 3.7 1.5 16.0 71 71 A K - 0 0 170 -2,-0.3 2,-0.0 -3,-0.1 -2,-0.0 -0.489 53.1-115.2 -70.7 133.7 7.3 1.8 16.8 72 72 A S - 0 0 8 -2,-0.2 2,-0.3 10,-0.1 10,-0.2 -0.352 40.5-168.2 -63.5 149.3 9.6 -1.3 16.3 73 73 A Q E -G 81 0A 107 8,-1.9 8,-3.6 -2,-0.0 2,-0.3 -0.832 20.3-113.4-140.0 169.2 11.0 -2.8 19.5 74 74 A H E -G 80 0A 105 -2,-0.3 2,-0.2 6,-0.2 6,-0.2 -0.801 21.1-138.7-108.3 139.2 13.5 -5.3 21.0 75 75 A T > - 0 0 50 4,-1.7 3,-3.1 -2,-0.3 4,-0.1 -0.600 41.0 -96.6 -84.3 163.3 12.7 -8.4 22.9 76 76 A S T 3 S+ 0 0 132 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.800 126.9 56.5 -53.4 -28.8 14.9 -9.1 26.0 77 77 A E T 3 S- 0 0 158 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.456 123.1-104.6 -83.6 3.2 17.1 -11.4 23.9 78 78 A G < + 0 0 45 -3,-3.1 2,-0.4 1,-0.3 -2,-0.1 0.709 68.5 147.5 87.3 15.0 17.8 -8.6 21.4 79 79 A T - 0 0 34 -4,-0.1 -4,-1.7 -38,-0.0 2,-0.6 -0.719 46.6-129.1 -85.0 138.9 15.5 -9.6 18.5 80 80 A Y E - G 0 74A 25 -2,-0.4 -38,-1.9 -6,-0.2 2,-0.4 -0.784 25.1-162.8 -89.6 122.0 14.1 -6.6 16.6 81 81 A I E -dG 42 73A 16 -8,-3.6 -8,-1.9 -2,-0.6 2,-0.3 -0.911 6.3-161.3-111.0 128.8 10.3 -6.8 16.2 82 82 A H E -d 43 0A 3 -40,-2.4 -38,-2.7 -2,-0.4 2,-0.6 -0.845 9.2-149.2-105.2 141.6 8.1 -4.7 13.6 83 83 A F E +d 44 0A 39 -13,-0.4 -14,-2.9 -2,-0.3 -13,-0.7 -0.955 33.8 165.3-114.0 103.3 4.3 -4.3 14.1 84 84 A Q E -dF 45 68A 2 -40,-2.1 -38,-1.7 -2,-0.6 2,-0.4 -0.542 31.1-134.1-118.7 174.7 2.7 -4.0 10.7 85 85 A I E -dF 46 67A 17 -18,-1.2 -18,-0.8 -40,-0.2 -38,-0.2 -0.970 57.1 -40.2-139.3 126.9 -0.6 -4.1 8.9 86 86 A S S S+ 0 0 1 -40,-2.4 -1,-0.2 -2,-0.4 -21,-0.1 0.074 75.0 115.5 58.1-164.5 -1.5 -5.9 5.6 87 87 A G + 0 0 0 1,-0.2 -22,-2.2 -23,-0.1 2,-0.5 0.806 38.2 138.7 81.1 25.1 0.8 -6.0 2.7 88 88 A V E +E 64 0A 1 -24,-0.2 2,-0.3 36,-0.0 -1,-0.2 -0.922 19.9 155.7-110.5 121.2 1.6 -9.8 2.4 89 89 A T E -E 63 0A 2 -26,-2.2 -26,-2.3 -2,-0.5 2,-0.1 -0.828 44.1 -84.6-131.2 179.4 1.7 -11.4 -1.1 90 90 A N - 0 0 43 -2,-0.3 33,-0.3 -28,-0.2 -28,-0.2 -0.375 40.0-115.2 -79.4 170.0 3.3 -14.4 -2.9 91 91 A T + 0 0 50 -30,-0.4 2,-0.1 -2,-0.1 -1,-0.1 0.346 63.4 138.7 -92.1 15.4 6.8 -14.2 -4.3 92 92 A E - 0 0 105 29,-0.1 30,-2.4 1,-0.1 31,-0.5 -0.365 36.4-157.4 -68.7 127.2 5.9 -14.5 -8.0 93 93 A K E -H 121 0B 80 28,-0.2 28,-0.2 29,-0.1 -1,-0.1 -0.539 13.7-122.4 -99.6 158.8 7.8 -12.1 -10.3 94 94 A L E - 0 0 21 26,-1.9 4,-0.0 -2,-0.2 28,-0.0 -0.822 28.2-115.3 -98.9 149.1 7.0 -10.8 -13.8 95 95 A P E S+ 0 0 136 0, 0.0 -1,-0.1 0, 0.0 25,-0.0 0.882 99.8 6.6 -47.9 -51.3 9.5 -11.5 -16.7 96 96 A T E S- 0 0 98 1,-0.0 0, 0.0 -3,-0.0 0, 0.0 -0.900 94.8 -92.5-130.1 160.6 10.3 -7.7 -17.1 97 97 A P E - 0 0 55 0, 0.0 2,-0.4 0, 0.0 23,-0.2 -0.255 38.4-142.8 -70.1 154.5 9.1 -4.7 -14.9 98 98 A I E -H 119 0B 54 21,-2.6 21,-2.0 23,-0.1 2,-0.6 -0.960 5.1-137.8-124.9 149.7 6.0 -2.9 -15.8 99 99 A E E -H 118 0B 108 -2,-0.4 19,-0.2 19,-0.2 17,-0.0 -0.921 18.4-141.7-100.1 112.0 5.1 0.8 -15.6 100 100 A L - 0 0 4 17,-2.7 2,-2.0 -2,-0.6 88,-0.1 -0.625 20.2-127.2 -73.6 121.4 1.5 1.4 -14.3 101 101 A P - 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