==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 27-MAR-97 1QIL . 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) . 26823.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 391 67.2 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 . 176 30.2 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 . 7 1.2 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 . 42 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 11.3 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 1 1 1 0 0 0 1 2 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 . 1 6 6 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 0 104 0, 0.0 2,-0.2 0, 0.0 429,-0.2 0.000 360.0 360.0 360.0 105.4 16.0 39.8 51.5 2 2 A T - 0 0 9 427,-1.4 2,-0.1 142,-0.1 145,-0.1 -0.580 360.0-109.3 -96.6 157.9 19.2 41.9 51.1 3 3 A N >> - 0 0 104 -2,-0.2 4,-1.3 1,-0.1 3,-1.1 -0.491 39.1 -97.7 -81.1 163.7 19.5 45.6 52.0 4 4 A D H 3> S+ 0 0 50 1,-0.3 4,-2.0 2,-0.2 5,-0.2 0.805 118.4 57.8 -52.6 -40.8 19.8 48.3 49.3 5 5 A N H 3> S+ 0 0 75 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.854 106.3 52.1 -61.0 -33.3 23.5 48.7 49.2 6 6 A I H <> S+ 0 0 6 -3,-1.1 4,-2.4 2,-0.2 -1,-0.2 0.854 106.1 53.9 -70.0 -33.5 23.9 45.0 48.4 7 7 A K H X S+ 0 0 8 -4,-1.3 4,-2.1 2,-0.2 -2,-0.2 0.914 107.5 50.3 -67.1 -38.8 21.4 45.3 45.6 8 8 A D H X S+ 0 0 63 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.882 110.8 49.9 -64.3 -38.2 23.6 48.1 44.1 9 9 A L H X S+ 0 0 1 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.904 107.3 54.1 -67.0 -41.1 26.7 45.9 44.5 10 10 A L H X S+ 0 0 5 -4,-2.4 4,-0.8 1,-0.2 -2,-0.2 0.911 111.1 46.1 -60.3 -43.8 24.8 43.0 42.7 11 11 A D H < S+ 0 0 12 -4,-2.1 4,-0.4 2,-0.2 3,-0.4 0.909 113.1 48.6 -67.1 -42.9 24.0 45.3 39.7 12 12 A W H >< S+ 0 0 37 -4,-2.1 3,-1.1 1,-0.2 -2,-0.2 0.972 115.0 42.9 -64.0 -50.0 27.6 46.7 39.4 13 13 A Y H 3< S+ 0 0 5 -4,-2.5 3,-0.2 1,-0.2 -1,-0.2 0.538 113.0 49.6 -79.8 -3.2 29.4 43.4 39.5 14 14 A S T 3< S+ 0 0 9 -4,-0.8 393,-0.7 -3,-0.4 -1,-0.2 0.317 89.3 84.4-113.8 6.9 27.2 41.4 37.3 15 15 A S S < S- 0 0 26 -3,-1.1 -1,-0.1 -4,-0.4 -2,-0.1 0.133 88.3-130.1 -95.8 18.7 27.1 44.0 34.4 16 16 A G - 0 0 31 -3,-0.2 2,-0.3 391,-0.1 -1,-0.3 -0.064 21.7 -93.7 67.8-169.2 30.4 43.0 32.7 17 17 A S - 0 0 19 387,-0.6 2,-0.5 50,-0.1 50,-0.2 -0.936 20.1-113.3-145.4 167.3 33.3 45.2 31.6 18 18 A D E -A 66 0A 5 48,-2.6 48,-1.9 -2,-0.3 2,-0.5 -0.910 29.1-170.4-108.0 125.2 34.7 47.1 28.6 19 19 A T E +A 65 0A 45 -2,-0.5 2,-0.3 46,-0.2 46,-0.2 -0.972 12.3 164.0-122.4 125.6 37.9 45.8 27.0 20 20 A F E -A 64 0A 16 44,-2.1 44,-3.4 -2,-0.5 2,-0.3 -0.991 18.5-154.6-137.8 135.5 39.8 47.8 24.4 21 21 A T E + 0 0 78 -2,-0.3 17,-0.4 42,-0.2 42,-0.2 -0.875 68.1 6.8-114.5 152.8 43.4 47.1 23.4 22 22 A N E S+ 0 0 75 -2,-0.3 41,-0.2 1,-0.1 -1,-0.2 0.830 80.9 166.8 47.4 44.9 46.1 49.4 21.9 23 23 A S E -A 62 0A 0 39,-2.6 39,-2.3 -3,-0.2 2,-0.4 -0.388 30.8-119.4 -80.6 163.3 44.0 52.5 22.2 24 24 A E E -AB 61 36A 71 12,-2.8 12,-2.9 37,-0.2 2,-0.4 -0.910 11.9-125.8-115.7 137.2 45.5 55.9 21.8 25 25 A V E + B 0 35A 0 35,-2.5 34,-2.9 -2,-0.4 10,-0.2 -0.589 28.5 171.4 -77.2 124.5 45.7 58.8 24.3 26 26 A L E + 0 0 8 8,-2.8 2,-0.3 1,-0.4 332,-0.3 0.697 69.1 0.5-100.8 -33.1 44.3 62.0 22.8 27 27 A D E - B 0 34A 81 7,-1.6 7,-2.0 30,-0.1 -1,-0.4 -0.985 54.4-160.0-155.8 151.9 44.4 64.2 26.0 28 28 A N E + B 0 33A 51 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.759 23.0 161.9-142.6 92.3 45.4 63.8 29.6 29 29 A S E > - B 0 32A 58 3,-0.5 3,-1.2 -2,-0.3 2,-0.4 -0.396 51.7 -69.8 -98.6-179.4 44.0 66.2 32.2 30 30 A L T 3 S+ 0 0 163 1,-0.2 -1,-0.1 -2,-0.1 3,-0.1 -0.624 119.4 6.5 -75.1 129.2 43.9 65.9 35.9 31 31 A G T 3 S+ 0 0 30 -2,-0.4 16,-2.3 1,-0.1 2,-0.3 0.531 129.0 42.5 77.2 9.3 41.5 63.2 37.1 32 32 A S E < -BC 29 46A 41 -3,-1.2 -3,-0.5 14,-0.3 2,-0.3 -0.984 56.2-150.4-170.5 173.8 40.8 62.0 33.5 33 33 A M E -BC 28 45A 2 12,-1.7 12,-2.0 -2,-0.3 2,-0.4 -0.959 14.1-141.5-153.3 151.8 41.9 61.0 30.0 34 34 A R E -BC 27 44A 58 -7,-2.0 -8,-2.8 -2,-0.3 -7,-1.6 -0.997 29.2-177.8-119.5 129.9 40.3 61.1 26.6 35 35 A I E -BC 25 43A 0 8,-2.6 8,-3.1 -2,-0.4 2,-0.6 -0.952 24.0-140.0-136.1 145.1 41.2 58.1 24.5 36 36 A K E -BC 24 42A 72 -12,-2.9 -12,-2.8 -2,-0.3 6,-0.2 -0.943 22.0-147.3-108.1 119.8 40.5 56.9 20.9 37 37 A N > - 0 0 4 4,-2.9 3,-2.1 -2,-0.6 -14,-0.1 -0.485 26.0-110.6 -82.5 155.5 39.8 53.2 20.5 38 38 A T T 3 S+ 0 0 94 -17,-0.4 -1,-0.1 1,-0.3 -16,-0.1 0.770 116.6 60.0 -57.8 -26.1 40.7 51.2 17.4 39 39 A D T 3 S- 0 0 5 352,-0.1 353,-1.8 497,-0.1 -1,-0.3 0.576 124.1-100.3 -79.4 -6.1 37.1 50.9 16.4 40 40 A G S < S+ 0 0 19 -3,-2.1 40,-0.5 1,-0.3 2,-0.2 0.477 81.0 126.1 105.4 -0.8 36.7 54.6 16.3 41 41 A S - 0 0 0 38,-0.1 -4,-2.9 40,-0.0 2,-0.4 -0.487 52.7-130.7 -88.4 164.8 35.0 55.3 19.6 42 42 A I E -Cd 36 81A 0 38,-3.0 40,-3.1 -6,-0.2 2,-0.5 -0.920 13.4-154.2-113.6 139.2 36.2 57.8 22.2 43 43 A S E -Cd 35 82A 0 -8,-3.1 -8,-2.6 -2,-0.4 2,-0.6 -0.961 4.6-164.3-115.8 130.4 36.6 56.9 25.9 44 44 A L E -Cd 34 83A 57 38,-2.8 40,-2.4 -2,-0.5 2,-0.4 -0.976 21.0-175.1-110.4 108.1 36.3 59.6 28.6 45 45 A I E -Cd 33 84A 0 -12,-2.0 -12,-1.7 -2,-0.6 2,-0.3 -0.898 13.6-146.4-111.1 134.3 37.8 57.9 31.7 46 46 A I E -Cd 32 85A 80 38,-1.7 40,-2.5 -2,-0.4 -14,-0.3 -0.758 5.8-164.1-100.3 146.9 37.9 59.4 35.2 47 47 A F + 0 0 7 -16,-2.3 -16,-0.1 -2,-0.3 -15,-0.1 -0.796 9.3 177.3-133.8 89.7 40.7 58.8 37.8 48 48 A P + 0 0 62 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 0.399 52.9 91.6 -72.0 -2.4 39.5 59.8 41.3 49 49 A S - 0 0 6 3,-0.4 3,-0.4 1,-0.1 127,-0.2 -0.802 59.0-156.9-107.9 135.7 42.7 58.7 43.1 50 50 A P S S+ 0 0 98 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.771 98.3 55.8 -75.9 -23.2 45.9 60.8 43.9 51 51 A Y S S+ 0 0 137 126,-0.3 2,-0.2 1,-0.3 125,-0.1 0.587 113.6 39.9 -83.2 -13.3 47.9 57.5 44.1 52 52 A Y S S+ 0 0 14 -3,-0.4 -3,-0.4 126,-0.2 -1,-0.3 -0.698 70.1 149.4-140.1 80.8 47.0 56.4 40.6 53 53 A S - 0 0 67 -3,-0.3 -23,-0.0 -2,-0.2 -6,-0.0 -0.929 47.0-126.0-117.3 100.1 47.0 59.4 38.3 54 54 A P - 0 0 13 0, 0.0 -22,-0.1 0, 0.0 -23,-0.1 -0.173 20.9-168.2 -52.5 132.9 47.9 58.3 34.8 55 55 A A + 0 0 88 2,-0.0 2,-0.1 0, 0.0 -27,-0.1 -0.126 33.8 140.0-114.4 32.4 50.8 60.2 33.2 56 56 A F - 0 0 44 -29,-0.1 2,-0.3 1,-0.1 3,-0.1 -0.486 43.4-134.2 -77.2 150.7 50.6 59.0 29.6 57 57 A T > - 0 0 88 -2,-0.1 3,-2.7 1,-0.1 -32,-0.3 -0.731 34.5 -75.1-107.8 155.4 51.2 61.5 27.0 58 58 A K T 3 S+ 0 0 113 -2,-0.3 -32,-0.2 1,-0.3 -1,-0.1 -0.124 119.4 23.9 -40.7 129.0 49.3 62.2 23.8 59 59 A G T 3 S+ 0 0 36 -34,-2.9 -1,-0.3 1,-0.4 2,-0.1 0.231 89.1 127.4 95.5 -19.9 50.0 59.5 21.2 60 60 A E < - 0 0 84 -3,-2.7 -35,-2.5 -35,-0.1 2,-0.4 -0.459 58.5-123.2 -71.0 152.3 51.0 56.8 23.7 61 61 A K E +A 24 0A 85 -37,-0.2 30,-0.5 -2,-0.1 2,-0.3 -0.792 34.3 172.5 -99.0 139.5 49.2 53.5 23.4 62 62 A V E -AE 23 90A 0 -39,-2.3 -39,-2.6 -2,-0.4 2,-0.3 -0.952 27.2-123.9-144.1 157.5 47.3 51.9 26.3 63 63 A D E - E 0 89A 0 26,-2.8 26,-1.6 -2,-0.3 2,-0.4 -0.711 21.1-144.0-100.3 155.5 44.9 49.0 27.1 64 64 A L E +AE 20 88A 0 -44,-3.4 -44,-2.1 -2,-0.3 24,-0.2 -0.991 30.4 159.1-127.7 126.0 41.4 49.4 28.7 65 65 A N E +A 19 0A 23 22,-2.2 -46,-0.2 -2,-0.4 2,-0.2 -0.680 42.6 136.8-140.7 72.5 39.9 47.0 31.2 66 66 A T E -A 18 0A 1 -48,-1.9 -48,-2.6 -2,-0.1 2,-0.4 -0.504 51.7-121.3-121.5-179.5 37.3 49.4 32.7 67 67 A K E -F 85 0A 8 18,-0.8 18,-1.7 -50,-0.2 2,-0.3 -0.960 29.5-120.1-124.4 141.0 33.7 49.7 33.8 68 68 A R E -F 84 0A 56 -2,-0.4 16,-0.3 16,-0.2 3,-0.1 -0.653 10.9-160.4 -86.3 142.3 31.2 52.1 32.4 69 69 A T E S- 0 0 47 14,-2.0 2,-0.3 -2,-0.3 15,-0.2 0.638 73.9 -10.3 -90.7 -16.0 29.6 54.7 34.7 70 70 A K E S-F 83 0A 106 13,-0.9 13,-0.6 391,-0.0 -1,-0.2 -0.989 91.7 -50.1-170.6 172.0 26.8 55.3 32.2 71 71 A K E - 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