==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STAPHYLOCOCCAL ENTEROTOXIN 27-MAR-97 2QIL . COMPND 2 MOLECULE: TOXIC SHOCK SYNDROME TOXIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR K.R.ACHARYA,A.C.PAPAGEORGIOU . 582 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27235.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 379 65.1 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 . 172 29.6 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 . 35 6.0 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 . 72 12.4 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 0 3 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 8 4 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 0 106 0, 0.0 2,-0.3 0, 0.0 429,-0.2 0.000 360.0 360.0 360.0 131.5 16.2 39.7 51.9 2 2 A T - 0 0 12 427,-1.7 2,-0.2 143,-0.1 145,-0.1 -0.726 360.0-101.1-115.7 163.6 19.4 41.8 51.5 3 3 A N >> - 0 0 94 -2,-0.3 4,-1.5 1,-0.1 3,-0.9 -0.582 36.2-106.3 -82.6 158.0 19.9 45.5 52.2 4 4 A D H 3> S+ 0 0 47 1,-0.3 4,-1.7 2,-0.2 5,-0.1 0.777 119.0 59.0 -55.3 -29.0 19.8 48.0 49.4 5 5 A N H 3> S+ 0 0 72 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.907 105.2 49.8 -67.1 -39.3 23.6 48.6 49.5 6 6 A I H <> S+ 0 0 3 -3,-0.9 4,-2.0 1,-0.2 -1,-0.2 0.852 106.4 57.5 -67.2 -30.3 24.0 44.9 48.8 7 7 A K H X S+ 0 0 9 -4,-1.5 4,-1.7 1,-0.2 -1,-0.2 0.887 105.8 49.0 -68.5 -35.5 21.6 45.3 45.9 8 8 A D H X S+ 0 0 56 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.894 109.2 52.5 -68.3 -42.4 23.9 48.0 44.4 9 9 A L H X S+ 0 0 1 -4,-1.9 4,-2.6 1,-0.2 5,-0.2 0.896 107.2 52.3 -61.5 -39.0 26.9 45.8 44.8 10 10 A L H X S+ 0 0 4 -4,-2.0 4,-2.0 1,-0.2 5,-0.2 0.929 111.1 46.0 -63.0 -49.0 25.2 42.9 43.0 11 11 A D H X S+ 0 0 10 -4,-1.7 4,-1.0 2,-0.2 -2,-0.2 0.891 115.9 46.4 -61.5 -40.1 24.2 45.1 39.9 12 12 A W H < S+ 0 0 37 -4,-2.2 3,-0.3 1,-0.2 -2,-0.2 0.965 119.2 37.9 -68.0 -51.1 27.7 46.6 39.7 13 13 A Y H < S+ 0 0 2 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.678 111.3 56.3 -79.5 -18.0 29.6 43.4 40.0 14 14 A S H < S+ 0 0 4 -4,-2.0 393,-0.3 -5,-0.2 -1,-0.2 0.759 94.2 80.0 -83.1 -25.6 27.4 41.0 38.0 15 15 A S S < S- 0 0 23 -4,-1.0 390,-0.1 -3,-0.3 392,-0.1 -0.171 88.1-102.9 -71.7 172.2 27.6 43.3 34.8 16 16 A G - 0 0 19 1,-0.1 2,-0.3 390,-0.1 389,-0.2 -0.012 24.7-115.5 -88.1-165.3 30.6 43.0 32.6 17 17 A S - 0 0 20 387,-0.3 2,-0.5 50,-0.1 50,-0.2 -0.778 22.5-114.9-124.9 169.7 33.8 45.1 32.0 18 18 A D E -A 66 0A 5 48,-3.4 48,-2.6 -2,-0.3 2,-0.4 -0.933 29.0-170.2-109.8 130.3 35.1 47.0 29.0 19 19 A T E +A 65 0A 48 -2,-0.5 2,-0.3 46,-0.2 46,-0.2 -0.989 11.9 163.9-126.6 127.9 38.3 45.8 27.4 20 20 A F E -A 64 0A 17 44,-2.6 44,-3.2 -2,-0.4 2,-0.4 -0.991 18.6-151.7-140.8 141.1 40.3 47.7 24.7 21 21 A T E + 0 0 77 -2,-0.3 17,-0.4 42,-0.2 42,-0.2 -0.948 67.3 4.8-122.7 142.4 43.8 47.2 23.6 22 22 A N E S+ 0 0 81 -2,-0.4 41,-0.2 1,-0.1 -1,-0.2 0.912 78.2 167.5 60.1 46.0 46.4 49.5 22.1 23 23 A S E -A 62 0A 0 39,-2.8 39,-2.2 -3,-0.2 2,-0.4 -0.452 30.8-121.5 -82.8 164.1 44.4 52.6 22.4 24 24 A E E -AB 61 36A 77 12,-2.4 12,-2.5 37,-0.2 2,-0.4 -0.921 15.9-120.1-115.3 135.5 46.0 56.1 21.9 25 25 A V E + B 0 35A 0 35,-2.8 34,-3.1 -2,-0.4 10,-0.2 -0.551 29.7 173.5 -74.5 123.3 46.1 58.9 24.4 26 26 A L E - 0 0 5 8,-2.3 2,-0.3 -2,-0.4 332,-0.3 0.764 69.4 -5.5 -95.1 -34.7 44.4 62.0 23.1 27 27 A D E - B 0 34A 83 7,-1.8 7,-2.3 30,-0.1 2,-0.4 -0.966 53.1-156.1-163.5 143.9 44.7 64.1 26.3 28 28 A N E + B 0 33A 58 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.964 25.8 159.7-129.0 118.5 45.7 63.7 30.0 29 29 A S E > - B 0 32A 56 3,-2.9 3,-1.7 -2,-0.4 2,-0.3 -0.754 52.3 -64.3-129.5 173.2 44.3 66.1 32.7 30 30 A L T 3 S- 0 0 172 1,-0.3 23,-0.0 -2,-0.2 -1,-0.0 -0.415 121.8 -5.6 -62.2 116.2 43.9 66.1 36.4 31 31 A G T 3 S+ 0 0 30 -2,-0.3 16,-2.4 18,-0.1 2,-0.3 0.460 128.2 58.2 79.8 0.6 41.6 63.3 37.3 32 32 A S E < -BC 29 46A 49 -3,-1.7 -3,-2.9 14,-0.3 2,-0.3 -0.988 52.9-160.2-162.6 155.0 40.7 62.3 33.6 33 33 A M E -BC 28 45A 3 12,-1.9 12,-2.0 -2,-0.3 2,-0.5 -0.965 14.6-143.5-135.5 146.2 42.0 61.1 30.2 34 34 A R E -BC 27 44A 64 -7,-2.3 -8,-2.3 -2,-0.3 -7,-1.8 -0.965 29.6-177.2-109.2 126.8 40.5 61.2 26.7 35 35 A I E -BC 25 43A 0 8,-2.5 8,-3.1 -2,-0.5 2,-0.6 -0.955 22.2-144.0-130.9 143.6 41.4 58.1 24.8 36 36 A K E -BC 24 42A 70 -12,-2.5 -12,-2.4 -2,-0.3 6,-0.2 -0.943 20.4-150.2-109.1 119.9 40.8 56.9 21.2 37 37 A N > - 0 0 4 4,-2.8 3,-2.3 -2,-0.6 -14,-0.1 -0.496 26.6-107.8 -87.2 158.9 40.2 53.2 20.8 38 38 A T T 3 S+ 0 0 92 -17,-0.4 -1,-0.1 1,-0.3 -16,-0.0 0.720 116.9 58.2 -57.0 -27.5 41.1 51.2 17.7 39 39 A D T 3 S- 0 0 7 352,-0.1 353,-1.5 2,-0.1 -1,-0.3 0.483 123.3-102.6 -82.9 1.9 37.4 50.8 16.6 40 40 A G S < S+ 0 0 19 -3,-2.3 40,-0.3 1,-0.3 -2,-0.1 0.350 79.8 127.3 97.6 -6.7 37.1 54.6 16.5 41 41 A S - 0 0 0 38,-0.1 -4,-2.8 -5,-0.1 2,-0.4 -0.427 52.7-130.0 -82.4 162.0 35.2 55.2 19.8 42 42 A I E -Cd 36 81A 0 38,-2.7 40,-2.7 -6,-0.2 2,-0.4 -0.878 14.2-152.7-110.8 143.7 36.4 57.7 22.4 43 43 A S E -Cd 35 82A 0 -8,-3.1 -8,-2.5 -2,-0.4 2,-0.7 -0.962 5.3-163.0-119.6 129.7 36.8 56.9 26.1 44 44 A L E -Cd 34 83A 52 38,-2.8 40,-2.2 -2,-0.4 2,-0.4 -0.943 21.2-176.0-109.5 106.5 36.5 59.5 28.9 45 45 A I E -Cd 33 84A 0 -12,-2.0 -12,-1.9 -2,-0.7 2,-0.3 -0.886 14.1-146.5-110.6 132.4 38.0 57.8 32.0 46 46 A I E -Cd 32 85A 81 38,-1.8 40,-2.7 -2,-0.4 -14,-0.3 -0.717 5.3-163.7 -98.0 149.1 38.1 59.3 35.5 47 47 A F + 0 0 12 -16,-2.4 -16,-0.1 -2,-0.3 -15,-0.1 -0.833 9.3 177.6-132.3 90.5 41.0 58.8 38.0 48 48 A P + 0 0 59 0, 0.0 5,-0.1 0, 0.0 127,-0.1 0.448 51.4 89.3 -74.7 -2.4 39.8 59.8 41.6 49 49 A S - 0 0 7 3,-0.4 3,-0.4 1,-0.1 127,-0.2 -0.778 59.9-153.8-107.1 137.4 43.0 58.8 43.5 50 50 A P S S+ 0 0 99 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.722 101.0 55.6 -75.1 -17.5 46.2 60.9 44.3 51 51 A Y S S+ 0 0 137 1,-0.2 2,-0.4 126,-0.2 125,-0.1 0.616 109.0 45.5 -88.2 -16.4 48.1 57.6 44.4 52 52 A Y + 0 0 12 -3,-0.4 -3,-0.4 126,-0.2 -1,-0.2 -0.815 68.4 148.8-131.1 87.2 47.2 56.4 41.0 53 53 A S - 0 0 80 -2,-0.4 -23,-0.0 -3,-0.2 -6,-0.0 -0.920 43.3-132.4-123.3 98.2 47.5 59.3 38.5 54 54 A P - 0 0 14 0, 0.0 -22,-0.1 0, 0.0 -23,-0.1 -0.245 15.1-165.1 -53.8 133.3 48.5 58.1 35.0 55 55 A A + 0 0 88 2,-0.0 2,-0.1 -27,-0.0 -27,-0.1 -0.048 36.8 137.4-112.0 30.9 51.4 60.1 33.5 56 56 A F - 0 0 40 -29,-0.1 2,-0.3 1,-0.1 3,-0.1 -0.469 44.6-134.9 -76.2 150.8 51.1 59.0 29.8 57 57 A T > - 0 0 90 1,-0.1 3,-2.3 -2,-0.1 -32,-0.3 -0.701 34.2 -74.6-106.4 160.0 51.5 61.6 27.2 58 58 A K T 3 S+ 0 0 115 1,-0.3 -32,-0.2 -2,-0.3 -1,-0.1 -0.190 119.8 26.1 -47.2 131.4 49.4 62.3 24.0 59 59 A G T 3 S+ 0 0 35 -34,-3.1 -1,-0.3 1,-0.3 2,-0.1 0.228 89.8 125.1 97.0 -19.5 50.2 59.7 21.4 60 60 A E < - 0 0 85 -3,-2.3 -35,-2.8 -35,-0.1 2,-0.4 -0.431 59.8-120.3 -72.7 154.5 51.2 56.9 23.8 61 61 A K E +A 24 0A 84 -37,-0.2 30,-0.4 -2,-0.1 2,-0.3 -0.806 35.3 172.5 -99.3 136.9 49.4 53.5 23.6 62 62 A V E -A 23 0A 0 -39,-2.2 -39,-2.8 -2,-0.4 2,-0.4 -0.873 27.0-125.1-139.4 163.9 47.6 52.0 26.5 63 63 A D E - E 0 89A 1 26,-2.2 26,-1.8 -2,-0.3 2,-0.4 -0.894 19.5-147.6-110.2 149.6 45.3 49.1 27.4 64 64 A L E +AE 20 88A 0 -44,-3.2 -44,-2.6 -2,-0.4 2,-0.3 -0.978 27.2 161.7-123.8 125.6 41.8 49.5 29.0 65 65 A N E +A 19 0A 19 22,-2.0 -46,-0.2 -2,-0.4 2,-0.2 -0.807 43.0 134.2-137.7 85.8 40.3 46.9 31.4 66 66 A T E -A 18 0A 2 -48,-2.6 -48,-3.4 -2,-0.3 2,-0.4 -0.648 53.4-115.8-136.5-179.6 37.7 49.1 32.9 67 67 A K E -F 85 0A 7 18,-0.8 18,-1.7 -50,-0.2 2,-0.3 -0.958 29.1-123.9-123.0 142.8 34.0 49.6 34.0 68 68 A R E -F 84 0A 59 -2,-0.4 16,-0.3 16,-0.2 3,-0.1 -0.654 9.8-160.2 -89.9 145.9 31.5 52.0 32.6 69 69 A T E S- 0 0 56 14,-2.4 2,-0.3 -2,-0.3 15,-0.2 0.548 72.9 -6.4 -99.0 -12.8 29.7 54.5 34.8 70 70 A K E S-F 83 0A 115 13,-0.8 13,-0.6 391,-0.0 -1,-0.2 -0.962 93.3 -58.0-168.9 169.9 26.8 55.2 32.4 71 71 A K E - 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