==== 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 01-JUL-09 3I41 . COMPND 2 MOLECULE: BETA-HEMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR M.HUSEBY,K.SHI,A.C.KRUSE,D.H.OHLENDORF . 580 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23838.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 366 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 9.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 18.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 1 0.2 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 . 34 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 99 17.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 2 0 0 1 4 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 4 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 0 PARALLEL BRIDGES PER LADDER . 7 2 2 3 5 0 2 2 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 2 0 0 2 0 0 0 0 0 0 0 1 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 8 A T 0 0 35 0, 0.0 180,-0.0 0, 0.0 132,-0.0 0.000 360.0 360.0 360.0 3.8 1.0 -7.7 7.2 2 9 A D - 0 0 62 247,-0.1 2,-0.3 1,-0.1 247,-0.0 -0.307 360.0-144.5 -71.5 159.7 3.4 -6.6 4.5 3 10 A L - 0 0 5 37,-0.0 2,-0.5 36,-0.0 286,-0.2 -0.827 21.0-139.0-121.9 157.3 4.8 -9.3 2.3 4 11 A K + 0 0 86 -2,-0.3 36,-2.9 284,-0.1 37,-1.5 -0.976 42.0 176.7-105.2 125.0 7.8 -10.5 0.4 5 12 A L E -aB 41 287A 0 282,-2.8 282,-3.1 -2,-0.5 2,-0.4 -0.899 24.7-157.9-126.6 160.1 6.5 -11.9 -2.9 6 13 A V E -aB 42 286A 1 35,-1.8 37,-2.7 -2,-0.3 2,-0.4 -0.983 5.4-167.2-126.1 144.4 7.8 -13.4 -6.1 7 14 A S E +aB 43 285A 0 278,-2.1 278,-2.7 -2,-0.4 2,-0.4 -1.000 14.5 174.0-122.5 133.9 6.0 -13.5 -9.4 8 15 A H E -a 44 0A 0 35,-2.7 37,-2.2 -2,-0.4 2,-0.8 -0.950 32.3-147.9-144.5 126.2 7.3 -15.7 -12.2 9 16 A N E -a 45 0A 0 -2,-0.4 273,-0.6 274,-0.2 37,-0.2 -0.805 24.1-169.7 -79.0 108.2 6.1 -16.7 -15.6 10 17 A V E - 0 0 0 35,-2.9 36,-0.2 -2,-0.8 -1,-0.1 0.416 24.8-132.0 -90.7 -0.7 7.6 -20.2 -15.7 11 18 A Y E + 0 0 16 34,-0.3 2,-1.0 1,-0.2 36,-0.1 0.933 40.3 166.7 51.2 58.1 7.0 -21.0 -19.3 12 19 A M E -a 47 0A 0 34,-2.5 37,-2.6 33,-0.2 36,-1.1 -0.592 16.7-178.2-105.1 67.5 5.6 -24.5 -18.6 13 20 A L - 0 0 24 -2,-1.0 39,-0.1 35,-0.2 8,-0.1 -0.197 40.6 -71.5 -59.7 157.1 4.2 -25.1 -22.0 14 21 A S > - 0 0 12 1,-0.2 4,-2.6 34,-0.1 -1,-0.2 -0.253 34.5-148.2 -46.5 128.0 2.2 -28.3 -22.9 15 22 A T T 4 S+ 0 0 40 2,-0.2 -1,-0.2 1,-0.2 7,-0.1 0.545 99.5 55.2 -79.0 -7.3 4.6 -31.2 -23.1 16 23 A V T 4 S+ 0 0 122 2,-0.1 -1,-0.2 3,-0.1 -2,-0.1 0.887 116.3 34.3 -82.2 -50.4 2.3 -32.7 -25.8 17 24 A L T 4 S+ 0 0 118 1,-0.3 -2,-0.2 2,-0.1 -3,-0.0 0.875 138.5 22.5 -69.5 -38.9 2.6 -29.6 -28.0 18 25 A Y S >< S+ 0 0 104 -4,-2.6 3,-1.0 1,-0.1 -1,-0.3 -0.663 71.1 170.5-132.0 72.6 6.2 -28.9 -27.0 19 26 A P T 3 S+ 0 0 76 0, 0.0 3,-0.2 0, 0.0 -4,-0.1 0.639 72.8 49.1 -63.2 -15.7 7.7 -32.2 -25.8 20 27 A N T 3 + 0 0 91 1,-0.2 -5,-0.1 2,-0.1 249,-0.1 -0.148 69.4 104.7-125.3 40.3 11.2 -30.9 -25.6 21 28 A W S < S- 0 0 25 -3,-1.0 -1,-0.2 -8,-0.1 -8,-0.1 0.208 89.8-111.6-103.9 16.9 11.3 -27.6 -23.7 22 29 A G > + 0 0 14 -3,-0.2 4,-3.0 3,-0.1 5,-0.2 0.735 61.0 155.9 65.0 28.7 12.7 -29.1 -20.5 23 30 A Q H > S+ 0 0 3 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.929 73.4 40.2 -53.1 -53.4 9.5 -28.5 -18.5 24 31 A Y H > S+ 0 0 117 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.906 114.6 52.3 -65.2 -42.5 10.1 -31.2 -16.0 25 32 A K H > S+ 0 0 86 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.917 112.7 46.3 -57.4 -42.9 13.9 -30.4 -15.7 26 33 A R H X S+ 0 0 0 -4,-3.0 4,-3.5 2,-0.2 5,-0.2 0.823 103.0 61.3 -74.0 -31.4 13.0 -26.8 -15.0 27 34 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.899 111.3 42.7 -59.2 -38.8 10.3 -27.6 -12.5 28 35 A D H X S+ 0 0 77 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.914 113.9 49.1 -70.7 -45.3 13.0 -29.2 -10.5 29 36 A L H X S+ 0 0 10 -4,-2.1 4,-0.7 2,-0.2 3,-0.3 0.921 111.0 50.9 -63.9 -41.0 15.6 -26.4 -11.1 30 37 A I H >< S+ 0 0 0 -4,-3.5 3,-1.5 1,-0.2 6,-0.3 0.951 108.5 52.1 -59.0 -45.6 13.0 -23.8 -10.1 31 38 A G H 3< S+ 0 0 7 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.781 112.0 47.4 -60.8 -28.4 12.3 -25.7 -6.9 32 39 A Q H 3< S+ 0 0 128 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.502 91.9 107.8 -90.2 -5.6 16.1 -25.7 -6.2 33 40 A S << - 0 0 3 -3,-1.5 4,-0.2 -4,-0.7 -3,-0.0 -0.136 68.1-135.4 -69.7 163.5 16.6 -22.0 -6.9 34 41 A S S > S+ 0 0 84 2,-0.1 3,-1.6 1,-0.1 -1,-0.1 0.866 98.6 63.6 -84.0 -36.8 17.3 -19.3 -4.3 35 42 A Y T 3 S+ 0 0 5 1,-0.3 -1,-0.1 3,-0.0 -5,-0.1 0.798 100.4 51.3 -61.0 -29.7 14.8 -16.7 -5.7 36 43 A I T 3 S+ 0 0 2 -6,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.671 102.5 79.5 -79.2 -14.4 11.7 -18.9 -5.1 37 44 A K S < S+ 0 0 72 -3,-1.6 3,-0.1 1,-0.2 -5,-0.0 -0.507 83.3 27.1 -92.2 162.1 12.8 -19.5 -1.4 38 45 A N S S+ 0 0 104 1,-0.2 2,-0.2 -2,-0.2 -1,-0.2 0.725 89.7 116.2 67.1 24.8 12.4 -17.2 1.6 39 46 A N - 0 0 0 -3,-0.4 -1,-0.2 1,-0.1 -34,-0.2 -0.642 64.8-134.6-108.8 177.1 9.3 -15.3 0.4 40 47 A D S S+ 0 0 20 -36,-2.9 60,-2.5 1,-0.3 61,-0.5 0.763 86.5 14.8 -94.7 -38.0 5.8 -15.2 1.9 41 48 A V E -aC 5 99A 0 -37,-1.5 -35,-1.8 58,-0.2 2,-0.4 -0.998 60.4-161.7-144.7 140.2 3.9 -15.7 -1.4 42 49 A V E -aC 6 98A 0 56,-2.5 56,-2.5 -2,-0.3 2,-0.5 -0.996 4.7-159.0-127.4 132.9 4.7 -16.8 -4.9 43 50 A I E -aC 7 97A 0 -37,-2.7 -35,-2.7 -2,-0.4 2,-0.4 -0.942 12.3-162.2-107.0 127.9 2.6 -16.1 -8.0 44 51 A F E -aC 8 96A 2 52,-2.5 52,-1.6 -2,-0.5 2,-0.3 -0.863 5.3-169.9-108.3 144.6 3.2 -18.4 -11.0 45 52 A N E +a 9 0A 0 -37,-2.2 -35,-2.9 -2,-0.4 -34,-0.3 -0.934 67.8 24.6-127.5 155.5 2.1 -17.8 -14.6 46 53 A E E + 0 0 28 47,-0.4 -34,-2.5 -2,-0.3 2,-1.6 0.788 65.0 150.7 58.9 36.5 2.2 -20.1 -17.6 47 54 A A E +a 12 0A 2 47,-2.5 47,-0.3 1,-0.2 -1,-0.2 -0.613 23.4 139.9 -88.9 73.8 1.9 -23.2 -15.4 48 55 A F + 0 0 16 -2,-1.6 2,-0.4 -36,-1.1 44,-0.3 0.903 36.4 79.3 -95.9 -47.5 0.2 -24.9 -18.4 49 56 A D S > S- 0 0 14 -37,-2.6 4,-2.6 -3,-0.3 5,-0.3 -0.508 72.6-146.4 -68.1 121.9 1.4 -28.4 -18.6 50 57 A N H > S+ 0 0 77 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 0.907 92.5 41.2 -59.4 -47.3 -0.5 -30.3 -15.9 51 58 A G H > S+ 0 0 24 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.932 118.2 44.3 -67.4 -47.6 2.2 -32.8 -14.9 52 59 A A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.878 117.2 47.2 -65.7 -37.1 5.2 -30.3 -15.0 53 60 A S H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.911 109.8 51.6 -73.3 -42.6 3.2 -27.7 -13.1 54 61 A D H X S+ 0 0 63 -4,-2.5 4,-2.3 -5,-0.3 -1,-0.2 0.879 111.0 50.2 -61.7 -34.6 1.9 -30.1 -10.5 55 62 A K H X S+ 0 0 86 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.931 109.2 49.7 -69.3 -45.2 5.6 -31.1 -10.0 56 63 A L H X S+ 0 0 1 -4,-2.4 4,-0.9 2,-0.2 -2,-0.2 0.934 111.7 50.0 -50.9 -50.5 6.7 -27.5 -9.6 57 64 A L H >< S+ 0 0 15 -4,-2.8 3,-0.7 1,-0.2 4,-0.4 0.909 111.7 47.5 -63.2 -40.1 3.9 -26.9 -7.1 58 65 A S H >< S+ 0 0 53 -4,-2.3 3,-1.0 1,-0.2 4,-0.5 0.881 104.4 61.5 -66.4 -31.2 5.0 -30.0 -5.2 59 66 A N H 3< S+ 0 0 62 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.734 114.2 34.7 -68.9 -19.3 8.6 -28.9 -5.3 60 67 A V T - 0 0 2 26,-0.1 3,-1.8 1,-0.1 4,-0.4 -0.745 56.4 -95.6 -85.8 129.2 -4.2 -23.7 -11.3 71 78 A L T 3 S+ 0 0 0 24,-3.2 22,-2.6 -2,-0.5 23,-0.8 -0.130 102.4 7.3 -38.5 123.8 -6.6 -21.2 -12.8 72 79 A G T 3 S+ 0 0 5 2,-0.3 -1,-0.2 20,-0.2 3,-0.1 0.422 92.3 110.1 87.2 0.7 -9.1 -22.8 -15.2 73 80 A R S < S- 0 0 77 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.946 90.5 -34.9 -74.8 -49.1 -8.4 -26.4 -14.6 74 81 A S - 0 0 46 -4,-0.4 -2,-0.3 2,-0.2 -1,-0.3 -0.945 52.2-106.0-158.4 177.5 -11.6 -27.3 -12.8 75 82 A Q S > S+ 0 0 122 -2,-0.3 3,-0.9 -3,-0.1 2,-0.1 0.551 85.6 106.9 -88.4 -6.5 -14.2 -25.8 -10.4 76 83 A S T 3 S+ 0 0 90 1,-0.2 -2,-0.2 3,-0.0 3,-0.1 -0.460 74.9 22.6 -75.7 142.8 -12.8 -28.0 -7.6 77 84 A G T 3 S+ 0 0 56 1,-0.3 2,-0.3 -2,-0.1 -1,-0.2 0.424 97.6 109.1 89.9 2.8 -10.8 -26.5 -4.8 78 85 A W < - 0 0 26 -3,-0.9 -1,-0.3 1,-0.1 29,-0.2 -0.857 63.6-145.7-114.5 145.4 -12.1 -23.0 -5.2 79 86 A D S S+ 0 0 107 27,-2.6 2,-0.3 -2,-0.3 28,-0.2 0.820 92.1 3.0 -73.7 -30.3 -14.4 -20.9 -3.0 80 87 A K E -n 107 0B 108 26,-0.9 28,-2.3 -3,-0.0 2,-0.4 -0.974 59.2-157.2-155.3 142.3 -15.8 -19.3 -6.2 81 88 A T E +n 108 0B 30 -2,-0.3 2,-0.3 26,-0.2 28,-0.2 -0.973 29.7 157.7-115.3 129.9 -15.4 -19.6 -9.9 82 89 A E E +n 109 0B 29 26,-2.3 28,-2.2 -2,-0.4 -2,-0.0 -0.832 28.5 48.0-140.6-174.5 -16.3 -16.7 -12.0 83 90 A G E S-n 110 0B 30 26,-0.3 2,-2.1 -2,-0.3 28,-0.2 -0.277 112.1 -26.8 74.3-164.8 -15.8 -15.0 -15.4 84 91 A S S S+ 0 0 61 26,-2.0 2,-0.4 29,-0.0 -1,-0.2 -0.282 74.8 174.6 -83.7 56.6 -15.9 -17.0 -18.7 85 92 A Y - 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0 0 54 0, 0.0 29,-2.1 0, 0.0 2,-0.7 -0.125 35.1-135.9 -52.2 134.4 -2.9 -19.8 5.5 103 110 A I E - O 0 130B 23 27,-0.2 27,-0.2 1,-0.1 3,-0.1 -0.868 21.0-177.0 -92.6 118.3 -5.1 -19.0 2.5 104 111 A K E + 0 0 119 25,-2.6 2,-0.3 -2,-0.7 26,-0.2 0.680 67.7 11.5 -88.6 -23.4 -8.5 -18.1 3.9 105 112 A E E - O 0 129B 36 24,-1.1 24,-1.9 2,-0.0 2,-0.4 -0.978 61.3-171.5-158.3 140.1 -10.3 -17.6 0.6 106 113 A K E + O 0 128B 49 -2,-0.3 -27,-2.6 22,-0.2 -26,-0.9 -0.972 6.7 176.8-146.6 129.9 -9.5 -18.4 -3.0 107 114 A I E -nO 80 127B 7 20,-2.1 20,-3.1 -2,-0.4 2,-0.4 -0.986 13.8-153.2-134.8 137.2 -11.4 -17.3 -6.1 108 115 A Q E -nO 81 126B 0 -28,-2.3 -26,-2.3 -2,-0.4 2,-0.4 -0.909 8.1-171.2-113.1 142.3 -10.7 -17.8 -9.8 109 116 A H E -nO 82 125B 8 16,-2.6 16,-2.6 -2,-0.4 2,-0.5 -0.964 11.2-153.9-133.7 115.2 -11.9 -15.5 -12.5 110 117 A V E -nO 83 124B 2 -28,-2.2 -26,-2.0 -2,-0.4 14,-0.3 -0.803 36.1-107.7 -86.8 124.8 -11.5 -16.4 -16.2 111 118 A F - 0 0 11 12,-2.3 12,-0.1 -2,-0.5 52,-0.1 -0.263 17.9-154.4 -54.2 134.8 -11.4 -13.2 -18.3 112 119 A K S S+ 0 0 149 50,-0.1 2,-0.3 -29,-0.1 -1,-0.1 0.802 77.6 72.5 -77.4 -33.2 -14.5 -12.4 -20.4 113 120 A S + 0 0 38 46,-0.1 2,-0.3 49,-0.1 -2,-0.1 -0.595 66.2 100.5 -89.7 140.8 -12.3 -10.4 -22.8 114 121 A G - 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