==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 11-DEC-96 4TSS . 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, . 194 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10288.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 47 24.2 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 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 25 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 9.8 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 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 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 0 0 PARALLEL BRIDGES PER LADDER . 1 6 0 2 1 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 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 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 0 147 0, 0.0 2,-0.1 0, 0.0 145,-0.1 0.000 360.0 360.0 360.0 -68.6 35.5 17.8 43.8 2 2 A T - 0 0 56 143,-0.1 2,-0.3 142,-0.0 145,-0.0 -0.190 360.0-143.8-105.5-159.7 32.5 15.5 44.3 3 3 A N >> - 0 0 92 -2,-0.1 3,-3.5 0, 0.0 4,-1.6 -0.955 44.4 -74.6-156.6 170.0 31.8 11.9 45.2 4 4 A D H 3> S+ 0 0 82 1,-0.3 4,-2.0 -2,-0.3 5,-0.4 0.690 120.2 71.9 -43.7 -30.4 29.2 9.1 44.3 5 5 A N H 34 S+ 0 0 89 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.746 114.5 27.1 -59.7 -21.6 26.6 10.8 46.5 6 6 A I H <> S+ 0 0 5 -3,-3.5 4,-3.3 2,-0.1 5,-0.2 0.801 114.6 58.8-108.6 -47.3 26.5 13.4 43.8 7 7 A K H X S+ 0 0 106 -4,-1.6 4,-1.9 1,-0.2 -3,-0.2 0.949 113.2 43.5 -51.5 -48.2 27.5 11.6 40.6 8 8 A D H X S+ 0 0 91 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.861 114.1 48.1 -69.0 -34.4 24.6 9.2 41.2 9 9 A L H > S+ 0 0 14 -5,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.843 109.3 56.3 -73.2 -26.7 22.2 12.0 42.1 10 10 A L H X S+ 0 0 44 -4,-3.3 4,-1.3 2,-0.2 -2,-0.2 0.890 108.5 48.6 -68.6 -36.9 23.4 13.8 39.0 11 11 A D H >X S+ 0 0 113 -4,-1.9 4,-1.7 -5,-0.2 3,-0.8 0.997 114.0 40.5 -64.1 -66.6 22.4 10.7 37.0 12 12 A W H 3< S+ 0 0 32 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.764 118.1 48.9 -55.1 -31.0 18.9 10.1 38.2 13 13 A Y H 3< S+ 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 125,-0.2 0.763 109.3 47.3 -87.4 -21.6 18.0 13.8 38.3 14 14 A S H << S+ 0 0 32 -4,-1.3 -2,-0.2 -3,-0.8 -1,-0.1 0.855 100.4 75.5 -86.7 -33.4 19.2 14.9 34.8 15 15 A S S < S- 0 0 53 -4,-1.7 2,-0.3 -5,-0.2 -3,-0.1 0.648 85.5 -94.7 -54.2-144.5 17.6 12.1 32.8 16 16 A G - 0 0 34 52,-0.1 52,-0.3 0, 0.0 -1,-0.1 -0.975 15.2-124.6-156.5 144.2 13.9 12.0 32.2 17 17 A S - 0 0 38 -2,-0.3 2,-0.2 50,-0.1 50,-0.2 -0.016 27.2-123.2 -65.1 175.7 10.5 10.7 33.3 18 18 A D - 0 0 11 48,-2.5 2,-0.2 2,-0.0 -1,-0.1 -0.613 19.9-157.5-111.1 172.2 8.1 8.7 31.2 19 19 A T + 0 0 89 -2,-0.2 46,-0.2 46,-0.1 2,-0.2 -0.641 19.8 165.0-158.7 86.3 4.6 10.1 30.8 20 20 A F - 0 0 28 44,-0.3 2,-0.3 -2,-0.2 44,-0.2 -0.509 12.0-168.4 -99.3 175.1 1.8 7.6 29.9 21 21 A T + 0 0 58 42,-0.2 17,-0.6 -2,-0.2 42,-0.2 -0.960 58.3 22.5-156.0 169.4 -2.0 8.2 30.1 22 22 A N S S+ 0 0 93 -2,-0.3 41,-0.2 39,-0.2 2,-0.2 0.801 81.0 154.9 32.1 41.8 -5.3 6.3 29.9 23 23 A S B -A 62 0A 1 39,-3.3 39,-2.4 14,-0.1 14,-0.2 -0.530 36.6-127.3 -89.0 162.1 -3.5 3.1 30.9 24 24 A E E -C 36 0B 80 12,-2.4 12,-1.6 37,-0.2 2,-0.5 -0.546 15.4-114.6-103.7 174.1 -5.3 0.2 32.6 25 25 A V E -C 35 0B 0 35,-0.5 34,-0.6 32,-0.2 10,-0.3 -0.946 19.7-174.0-112.3 123.8 -4.4 -1.8 35.8 26 26 A L E S- 0 0 46 8,-3.0 2,-0.2 -2,-0.5 9,-0.2 0.360 74.3 -19.4 -93.2 3.5 -3.5 -5.5 35.3 27 27 A D E - 0 0 96 7,-0.3 7,-1.9 29,-0.1 2,-0.4 -0.683 55.0-141.1 161.2 146.5 -3.4 -6.1 39.1 28 28 A N E +C 33 0B 57 -2,-0.2 2,-0.2 5,-0.2 5,-0.2 -0.907 29.5 166.8-129.4 105.0 -3.0 -4.1 42.4 29 29 A S E > -C 32 0B 66 3,-2.8 3,-2.4 -2,-0.4 -2,-0.0 -0.676 51.8 -64.3-112.6 170.4 -0.9 -5.6 45.2 30 30 A L T 3 S- 0 0 168 1,-0.3 -1,-0.1 -2,-0.2 17,-0.1 -0.285 120.3 -18.4 -53.2 122.8 0.5 -4.2 48.4 31 31 A G T 3 S+ 0 0 23 15,-0.1 16,-1.8 18,-0.1 2,-0.3 0.700 125.1 95.6 43.8 33.8 3.0 -1.6 47.3 32 32 A S E < -CD 29 46B 48 -3,-2.4 -3,-2.8 14,-0.3 2,-0.4 -0.968 48.4-176.5-153.0 136.1 3.0 -3.1 43.8 33 33 A M E -CD 28 45B 0 12,-3.5 12,-2.5 -2,-0.3 2,-0.6 -0.997 11.4-162.9-139.7 133.6 1.1 -2.3 40.6 34 34 A R E + D 0 44B 115 -7,-1.9 -8,-3.0 -2,-0.4 -7,-0.3 -0.902 23.8 173.2-120.6 101.4 1.1 -3.9 37.1 35 35 A I E -CD 25 43B 0 8,-2.1 8,-1.7 -2,-0.6 2,-0.4 -0.425 27.8-138.9-101.1 171.1 -0.4 -1.7 34.5 36 36 A K E -CD 24 42B 88 -12,-1.6 -12,-2.4 6,-0.3 6,-0.3 -0.972 20.9-145.9-131.8 114.0 -0.7 -1.9 30.6 37 37 A N > - 0 0 1 4,-3.0 3,-1.1 -2,-0.4 -14,-0.1 -0.438 33.4 -99.9 -74.2 160.6 -0.0 1.4 28.8 38 38 A T T 3 S+ 0 0 110 -17,-0.6 2,-1.0 1,-0.3 -1,-0.1 0.860 118.7 68.9 -47.5 -40.6 -2.0 2.2 25.6 39 39 A D T 3 S- 0 0 106 1,-0.1 2,-0.5 2,-0.1 -1,-0.3 0.021 117.6-105.1 -74.2 32.8 1.0 1.0 23.6 40 40 A G S < S+ 0 0 36 -3,-1.1 2,-0.2 -2,-1.0 -1,-0.1 0.149 85.3 119.2 73.1 -28.0 0.7 -2.6 24.5 41 41 A S - 0 0 3 -2,-0.5 -4,-3.0 38,-0.1 2,-0.3 -0.471 54.2-141.2 -72.1 147.7 3.6 -2.5 27.0 42 42 A I E -De 36 81B 13 38,-1.4 40,-2.7 -6,-0.3 2,-0.4 -0.796 8.3-145.0-111.5 150.7 3.1 -3.3 30.7 43 43 A S E -De 35 82B 0 -8,-1.7 -8,-2.1 -2,-0.3 2,-0.8 -0.940 9.1-152.3-121.8 137.2 4.6 -1.6 33.7 44 44 A L E +De 34 83B 62 38,-1.7 40,-1.2 -2,-0.4 2,-0.3 -0.835 29.5 177.6-102.2 84.7 5.7 -2.9 37.1 45 45 A I E -De 33 84B 0 -12,-2.5 -12,-3.5 -2,-0.8 2,-0.2 -0.730 10.9-156.3 -90.9 138.7 5.3 0.2 39.3 46 46 A I E -De 32 85B 80 38,-1.3 40,-1.9 -2,-0.3 -14,-0.3 -0.708 9.9-151.3-111.5 167.2 6.0 -0.1 43.0 47 47 A F + 0 0 6 -16,-1.8 38,-0.0 -2,-0.2 128,-0.0 -0.766 15.1 174.7-140.8 89.6 4.8 2.0 46.0 48 48 A P + 0 0 55 0, 0.0 127,-0.2 0, 0.0 -1,-0.1 0.982 57.6 79.9 -52.4 -81.7 7.3 2.2 49.0 49 49 A S - 0 0 1 125,-1.0 3,-0.4 1,-0.1 127,-0.2 0.067 67.2-149.6 -35.2 123.6 5.5 4.7 51.3 50 50 A P S S+ 0 0 103 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.722 98.1 59.9 -70.3 -28.0 2.6 3.1 53.4 51 51 A Y S S+ 0 0 144 1,-0.2 2,-0.9 124,-0.2 127,-0.1 0.821 102.1 58.0 -67.9 -36.0 0.8 6.5 53.4 52 52 A Y + 0 0 9 -3,-0.4 -1,-0.2 125,-0.2 125,-0.1 -0.703 65.8 145.2-101.1 79.5 0.7 6.3 49.6 53 53 A S - 0 0 70 -2,-0.9 2,-0.5 -3,-0.2 -23,-0.1 -0.964 37.6-145.0-115.7 125.8 -1.1 3.2 48.6 54 54 A P - 0 0 14 0, 0.0 2,-0.5 0, 0.0 -23,-0.1 -0.825 7.8-163.7 -94.7 135.4 -3.2 3.5 45.4 55 55 A A + 0 0 90 -2,-0.5 2,-0.5 2,-0.0 -27,-0.0 -0.668 31.0 147.7-115.3 67.1 -6.4 1.5 45.4 56 56 A F - 0 0 41 -2,-0.5 2,-0.3 -29,-0.1 -29,-0.1 -0.885 40.0-133.6 -98.5 136.3 -7.2 1.5 41.7 57 57 A T > - 0 0 91 -2,-0.5 3,-2.6 1,-0.1 -32,-0.2 -0.686 31.4 -77.9 -97.9 154.4 -9.0 -1.7 40.6 58 58 A K T 3 S+ 0 0 166 -2,-0.3 -32,-0.1 1,-0.3 -1,-0.1 -0.199 121.4 28.0 -46.2 110.0 -8.4 -4.0 37.6 59 59 A G T 3 S+ 0 0 24 -34,-0.6 -1,-0.3 1,-0.4 -33,-0.1 -0.200 87.7 123.1 125.2 -38.7 -10.1 -2.1 34.8 60 60 A E < - 0 0 95 -3,-2.6 2,-0.7 1,-0.1 -35,-0.5 0.098 64.4-112.7 -50.8 165.0 -9.7 1.6 35.8 61 61 A K + 0 0 110 -37,-0.1 30,-0.6 2,-0.0 -37,-0.2 -0.820 41.4 178.9-110.4 100.9 -7.9 4.2 33.6 62 62 A V E -AB 23 90A 0 -39,-2.4 -39,-3.3 -2,-0.7 2,-0.4 -0.488 21.1-142.1-101.2 163.4 -4.7 5.5 35.1 63 63 A D E - B 0 89A 0 26,-1.4 26,-1.1 -42,-0.2 2,-0.2 -0.980 14.3-154.9-121.9 137.2 -1.9 8.0 34.1 64 64 A L + 0 0 0 -2,-0.4 -44,-0.3 -44,-0.2 23,-0.1 -0.666 27.4 164.6-108.1 159.9 1.8 7.5 34.8 65 65 A N + 0 0 21 21,-0.2 -46,-0.1 -2,-0.2 -1,-0.1 -0.147 44.3 138.9-161.1 33.4 4.5 10.1 35.1 66 66 A T - 0 0 3 -49,-0.1 -48,-2.5 1,-0.0 2,-0.3 -0.031 47.6-125.0 -81.3 180.0 7.0 7.7 36.7 67 67 A K E -F 85 0B 13 18,-0.8 18,-2.3 19,-0.3 2,-0.3 -0.979 23.3-113.5-130.1 145.4 10.7 7.1 36.3 68 68 A R E -F 84 0B 123 -2,-0.3 16,-0.3 -52,-0.3 3,-0.1 -0.605 15.3-165.0 -81.2 133.3 12.6 3.8 35.5 69 69 A T S S+ 0 0 71 14,-1.5 2,-0.3 -2,-0.3 -1,-0.1 0.590 80.3 10.8 -91.3 -12.9 14.8 2.4 38.2 70 70 A K S S- 0 0 125 13,-0.7 13,-0.4 0, 0.0 -1,-0.2 -0.951 97.2 -79.5-155.2 158.3 16.5 0.1 35.7 71 71 A K - 0 0 189 -2,-0.3 -2,-0.1 1,-0.1 0, 0.0 -0.291 60.3 -96.9 -59.6 153.6 16.6 -0.3 31.9 72 72 A S - 0 0 28 1,-0.1 2,-0.3 -4,-0.0 10,-0.2 -0.067 29.2-123.1 -75.0 172.3 13.6 -2.0 30.3 73 73 A Q E -G 81 0B 102 8,-1.6 8,-1.3 2,-0.0 2,-0.5 -0.856 9.2-162.0-119.7 152.0 12.9 -5.6 29.1 74 74 A H E -G 80 0B 131 -2,-0.3 2,-0.2 6,-0.2 6,-0.2 -0.993 18.0-152.7-129.3 110.6 11.9 -7.2 25.9 75 75 A T > - 0 0 45 4,-1.4 2,-2.3 -2,-0.5 3,-1.8 -0.630 29.0-115.3 -78.1 146.7 10.5 -10.7 26.5 76 76 A S T 3 S+ 0 0 137 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 -0.304 112.0 67.9 -80.9 56.6 11.0 -13.0 23.5 77 77 A E T 3 S- 0 0 174 -2,-2.3 -1,-0.3 2,-0.2 -3,-0.0 0.195 116.5 -98.7-148.6 -3.0 7.2 -13.0 23.3 78 78 A G S < S+ 0 0 55 -3,-1.8 2,-0.3 1,-0.2 -2,-0.1 0.997 79.2 115.1 74.6 72.9 6.5 -9.4 22.3 79 79 A T - 0 0 56 -4,-0.4 -4,-1.4 -6,-0.1 2,-0.6 -0.839 54.7-137.4-166.7 122.0 5.6 -7.4 25.4 80 80 A Y E - G 0 74B 100 -2,-0.3 -38,-1.4 -6,-0.2 2,-0.6 -0.850 19.6-160.2 -93.7 117.5 7.7 -4.4 26.7 81 81 A I E -eG 42 73B 31 -8,-1.3 -8,-1.6 -2,-0.6 -38,-0.2 -0.869 4.3-161.2-102.0 112.9 7.9 -4.5 30.6 82 82 A H E -e 43 0B 16 -40,-2.7 -38,-1.7 -2,-0.6 2,-0.4 -0.438 11.0-151.4 -88.9 165.3 8.9 -1.4 32.4 83 83 A F E +e 44 0B 34 -13,-0.4 -14,-1.5 -40,-0.2 -13,-0.7 -0.925 34.0 158.2-133.9 101.0 10.2 -1.1 35.9 84 84 A Q E -eF 45 68B 2 -40,-1.2 -38,-1.3 -2,-0.4 2,-0.5 -0.937 35.8-129.9-129.3 153.1 9.2 2.3 37.3 85 85 A I E -eF 46 67B 22 -18,-2.3 -18,-0.8 -2,-0.3 -38,-0.1 -0.932 59.8 -41.5-110.3 127.3 8.8 3.7 40.8 86 86 A S S S+ 0 0 1 -40,-1.9 -19,-0.3 -2,-0.5 -21,-0.2 0.594 74.6 114.1 43.8 165.6 5.6 5.6 41.8 87 87 A G + 0 0 0 1,-0.3 38,-0.4 -21,-0.1 -24,-0.1 0.054 32.5 145.0 134.1 -29.5 3.6 8.1 39.8 88 88 A V + 0 0 1 -24,-0.1 -1,-0.3 -26,-0.1 2,-0.2 -0.048 23.6 151.6 -43.3 139.6 0.2 6.4 39.2 89 89 A T E -B 63 0A 2 -26,-1.1 -26,-1.4 35,-0.1 2,-0.3 -0.881 41.7 -77.3-157.7-175.6 -2.7 8.9 39.2 90 90 A N E -B 62 0A 37 -2,-0.2 2,-0.6 33,-0.2 33,-0.2 -0.704 36.0-117.6-102.0 155.7 -6.2 9.8 38.0 91 91 A T + 0 0 50 -30,-0.6 2,-0.6 -2,-0.3 -29,-0.1 -0.150 62.6 134.8 -78.8 31.7 -7.2 11.2 34.6 92 92 A E - 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