==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN/IMMUNE SYSTEM 02-APR-10 3MFG . COMPND 2 MOLECULE: TOXIC SHOCK SYNDROME TOXIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR D.A.BONSOR,E.J.SUNDBERG . 301 4 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14211.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 199 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 5.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 34.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 21 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 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 . 1 4 4 1 5 2 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 . 2 0 1 1 0 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 4 A D > 0 0 152 0, 0.0 4,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 156.2 20.2 -78.5 21.3 2 5 A N H > + 0 0 109 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.713 360.0 58.3-102.7 -25.9 18.5 -75.3 20.3 3 6 A I H > S+ 0 0 44 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.888 109.4 52.0 -64.0 -35.5 20.8 -72.6 21.5 4 7 A K H > S+ 0 0 41 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.815 108.3 50.0 -65.8 -32.8 23.3 -74.4 19.2 5 8 A D H X S+ 0 0 86 -4,-0.7 4,-2.0 1,-0.2 5,-0.2 0.907 109.1 50.8 -77.8 -36.9 20.8 -74.3 16.3 6 9 A L H X S+ 0 0 14 -4,-1.9 4,-2.7 2,-0.2 -1,-0.2 0.859 110.6 50.9 -61.4 -33.3 20.2 -70.6 16.8 7 10 A L H X S+ 0 0 28 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.933 110.3 47.3 -73.1 -45.7 24.0 -70.0 16.8 8 11 A D H < S+ 0 0 84 -4,-2.0 4,-0.3 2,-0.2 -1,-0.2 0.803 115.9 45.7 -61.4 -38.7 24.6 -71.9 13.6 9 12 A W H >< S+ 0 0 73 -4,-2.0 3,-0.8 2,-0.1 -2,-0.2 0.964 120.7 35.8 -69.7 -55.7 21.7 -70.1 11.8 10 13 A Y H 3< S+ 0 0 3 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.672 116.4 51.3 -86.2 -15.4 22.5 -66.6 13.0 11 14 A S T 3< S+ 0 0 1 -4,-2.5 237,-2.1 -5,-0.2 -1,-0.2 0.457 95.7 85.5 -92.3 1.1 26.3 -66.8 12.9 12 15 A S B < S-A 247 0A 14 -3,-0.8 235,-0.2 -4,-0.3 242,-0.1 -0.438 87.5 -90.4 -91.3 172.6 26.5 -68.2 9.4 13 16 A G - 0 0 4 233,-2.1 2,-0.3 -2,-0.1 232,-0.2 -0.272 32.7-140.9 -76.3 169.8 26.5 -66.1 6.2 14 17 A S - 0 0 6 50,-0.1 2,-0.5 -2,-0.0 50,-0.2 -0.855 20.3-109.1-123.0 162.2 23.5 -64.9 4.2 15 18 A D E -H 63 0B 6 48,-2.4 48,-2.4 -2,-0.3 2,-0.5 -0.836 29.4-172.2 -96.8 127.1 23.0 -64.6 0.4 16 19 A T E +H 62 0B 71 -2,-0.5 2,-0.4 46,-0.2 46,-0.2 -0.975 10.9 172.9-119.4 108.5 22.8 -61.0 -0.8 17 20 A F E -H 61 0B 26 44,-2.5 44,-2.8 -2,-0.5 2,-0.4 -0.940 15.0-155.0-117.1 144.7 21.8 -60.7 -4.5 18 21 A T E + 0 0 77 -2,-0.4 17,-0.5 42,-0.2 42,-0.2 -0.931 69.5 0.5-119.6 145.8 21.0 -57.5 -6.5 19 22 A N E S+ 0 0 79 -2,-0.4 41,-0.2 1,-0.1 -1,-0.2 0.789 77.7 164.2 49.1 38.6 18.8 -57.2 -9.6 20 23 A S E -H 59 0B 0 39,-1.9 39,-2.1 -3,-0.1 2,-0.4 -0.333 34.1-121.9 -69.8 165.3 17.9 -60.8 -9.9 21 24 A E E -HI 58 33B 68 12,-3.2 12,-2.8 37,-0.2 2,-0.5 -0.941 12.4-121.9-122.4 134.6 14.9 -61.4 -12.2 22 25 A V E + I 0 32B 1 35,-2.4 34,-2.7 -2,-0.4 10,-0.3 -0.602 28.5 174.2 -74.7 122.3 11.6 -63.1 -11.2 23 26 A L E + 0 0 35 8,-2.8 2,-0.3 -2,-0.5 9,-0.2 0.859 69.3 1.1 -89.6 -46.5 10.9 -66.1 -13.4 24 27 A D E - I 0 31B 61 7,-1.7 7,-2.3 30,-0.1 -1,-0.4 -0.963 54.5-161.5-136.0 158.1 7.7 -67.4 -11.6 25 28 A N + 0 0 57 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.699 21.0 166.1-145.7 86.3 5.6 -66.2 -8.7 26 29 A S > - 0 0 75 -2,-0.2 3,-1.3 1,-0.1 2,-0.4 -0.358 51.1 -77.5 -78.2 170.1 3.3 -68.8 -7.1 27 30 A L T 3 S+ 0 0 164 1,-0.2 -1,-0.1 -2,-0.1 3,-0.1 -0.607 120.8 11.5 -68.3 123.4 1.4 -68.6 -3.8 28 31 A G T 3 S+ 0 0 26 -2,-0.4 16,-2.2 1,-0.2 2,-0.3 0.516 126.4 49.0 86.8 0.3 4.0 -69.3 -1.1 29 32 A S E < - J 0 43B 46 -3,-1.3 2,-0.3 14,-0.3 14,-0.2 -0.956 55.4-149.8-160.6 168.5 7.1 -69.1 -3.3 30 33 A M E - J 0 42B 2 12,-1.4 12,-1.8 -2,-0.3 2,-0.5 -0.962 10.1-150.6-142.2 151.1 9.1 -67.3 -5.9 31 34 A R E +IJ 24 41B 98 -7,-2.3 -8,-2.8 -2,-0.3 -7,-1.7 -0.998 27.0 179.5-124.8 120.7 11.5 -68.6 -8.5 32 35 A I E -IJ 22 40B 0 8,-2.4 8,-2.5 -2,-0.5 2,-0.6 -0.923 26.4-142.2-128.0 149.9 14.2 -66.1 -9.3 33 36 A K E -IJ 21 39B 102 -12,-2.8 -12,-3.2 -2,-0.3 6,-0.2 -0.977 23.5-147.5-112.5 117.7 17.3 -66.0 -11.7 34 37 A N > - 0 0 4 4,-3.0 3,-2.6 -2,-0.6 -14,-0.1 -0.505 26.4-108.8 -81.0 152.5 20.2 -64.3 -10.1 35 38 A T T 3 S+ 0 0 107 -17,-0.5 -1,-0.1 1,-0.3 -16,-0.0 0.581 119.0 58.9 -58.1 -8.3 22.7 -62.3 -12.2 36 39 A D T 3 S- 0 0 103 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.221 122.6-105.3-100.3 8.1 25.4 -65.0 -11.7 37 40 A G S < S+ 0 0 40 -3,-2.6 40,-0.3 1,-0.3 -2,-0.1 0.440 77.2 135.8 85.7 -1.4 23.0 -67.6 -13.4 38 41 A S - 0 0 3 38,-0.1 -4,-3.0 40,-0.0 2,-0.5 -0.460 49.7-134.2 -69.6 152.0 22.1 -69.3 -10.1 39 42 A I E -Jk 33 78B 22 38,-2.7 40,-2.7 -6,-0.2 2,-0.5 -0.958 13.4-152.7-108.9 130.4 18.4 -70.1 -9.6 40 43 A S E -Jk 32 79B 0 -8,-2.5 -8,-2.4 -2,-0.5 2,-0.8 -0.906 9.1-166.9-106.1 119.8 16.7 -69.3 -6.3 41 44 A L E -Jk 31 80B 63 38,-3.3 40,-2.1 -2,-0.5 2,-0.5 -0.904 23.5-172.9 -97.4 100.3 13.7 -71.3 -5.1 42 45 A I E -Jk 30 81B 0 -12,-1.8 -12,-1.4 -2,-0.8 2,-0.3 -0.871 15.1-143.1-107.4 124.8 12.5 -69.0 -2.2 43 46 A I E -Jk 29 82B 84 38,-2.6 40,-2.6 -2,-0.5 -14,-0.3 -0.626 12.8-174.3 -85.7 138.2 9.7 -69.9 0.3 44 47 A F + 0 0 8 -16,-2.2 -16,-0.1 -2,-0.3 128,-0.1 -0.838 9.3 171.2-131.6 89.1 7.2 -67.2 1.6 45 48 A P + 0 0 54 0, 0.0 127,-0.1 0, 0.0 5,-0.1 0.599 46.8 91.4 -88.1 -3.8 5.0 -68.9 4.3 46 49 A S > - 0 0 6 3,-0.4 3,-1.1 125,-0.2 127,-0.2 -0.737 59.8-153.7-100.9 132.4 3.3 -65.9 5.6 47 50 A P T 3 S+ 0 0 100 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.685 99.7 59.4 -76.2 -12.3 -0.1 -64.5 4.4 48 51 A Y T 3 S+ 0 0 136 126,-0.3 2,-0.3 1,-0.2 125,-0.1 0.609 111.4 38.8 -85.6 -12.7 1.0 -61.0 5.6 49 52 A Y < + 0 0 13 -3,-1.1 -3,-0.4 126,-0.1 -1,-0.2 -0.791 68.0 153.6-141.9 86.7 4.2 -61.0 3.3 50 53 A S - 0 0 64 -2,-0.3 -23,-0.0 -3,-0.3 -6,-0.0 -0.936 44.7-130.0-118.4 93.3 3.3 -62.5 -0.0 51 54 A P - 0 0 9 0, 0.0 -22,-0.1 0, 0.0 -23,-0.1 -0.264 19.3-165.6 -49.6 135.3 5.7 -61.0 -2.5 52 55 A A + 0 0 87 2,-0.0 -27,-0.1 0, 0.0 -3,-0.0 0.239 33.7 140.0-111.7 8.1 3.6 -59.7 -5.5 53 56 A F - 0 0 46 1,-0.1 2,-0.2 4,-0.0 3,-0.1 -0.262 44.1-133.9 -64.2 138.9 6.4 -59.1 -8.1 54 57 A T > - 0 0 86 1,-0.2 3,-2.1 4,-0.1 -32,-0.3 -0.534 35.7 -70.2 -93.2 154.5 5.6 -60.1 -11.7 55 58 A K T 3 S+ 0 0 154 1,-0.2 -32,-0.2 -2,-0.2 -1,-0.2 -0.115 119.6 18.1 -34.4 127.0 7.6 -62.1 -14.3 56 59 A G T 3 S+ 0 0 38 -34,-2.7 -1,-0.2 1,-0.3 2,-0.2 0.425 91.5 129.0 84.4 -1.9 10.6 -60.1 -15.5 57 60 A E < - 0 0 91 -3,-2.1 -35,-2.4 -35,-0.2 2,-0.4 -0.581 59.9-116.2 -83.3 157.8 10.7 -57.6 -12.8 58 61 A K E +H 21 0B 99 -37,-0.2 30,-0.3 -2,-0.2 2,-0.3 -0.797 37.0 175.1 -96.5 131.2 13.9 -57.0 -10.9 59 62 A V E -H 20 0B 0 -39,-2.1 -39,-1.9 -2,-0.4 2,-0.3 -0.863 26.0-127.3-131.0 164.2 14.2 -57.8 -7.2 60 63 A D E - L 0 86B 6 26,-2.5 26,-2.1 -2,-0.3 2,-0.5 -0.876 19.7-148.0-108.2 142.9 16.9 -57.8 -4.4 61 64 A L E +HL 17 85B 0 -44,-2.8 -44,-2.5 -2,-0.3 2,-0.3 -0.974 25.8 164.1-113.9 124.9 17.6 -60.8 -2.3 62 65 A N E +H 16 0B 11 22,-2.9 2,-0.2 -2,-0.5 -46,-0.2 -0.769 43.6 126.7-128.7 91.3 18.7 -60.6 1.4 63 66 A T E -H 15 0B 0 -48,-2.4 -48,-2.4 -2,-0.3 2,-0.3 -0.730 52.0-118.1-147.8 172.6 18.0 -64.1 2.5 64 67 A K E -M 82 0B 7 18,-0.9 18,-1.9 -2,-0.2 2,-0.3 -0.914 28.6-113.2-129.6 156.1 19.1 -67.4 4.1 65 68 A R E -M 81 0B 32 -2,-0.3 16,-0.3 16,-0.2 3,-0.1 -0.678 12.4-163.6 -92.3 139.6 19.3 -70.9 3.0 66 69 A T E S- 0 0 63 14,-2.2 2,-0.3 -2,-0.3 15,-0.2 0.565 76.4 -4.4-101.7 -16.2 17.1 -73.6 4.3 67 70 A K E S-M 80 0B 130 13,-0.9 13,-0.5 176,-0.1 -1,-0.2 -0.968 99.5 -51.4-160.8 179.4 19.2 -76.5 3.1 68 71 A K E - 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