==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 01-JUL-09 3I48 . COMPND 2 MOLECULE: BETA-HEMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS RN4220; . AUTHOR M.HUSEBY,K.SHI,A.C.KRUSE,D.H.OHLENDORF . 581 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23610.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 364 62.7 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 . 108 18.6 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 . 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 . 32 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 17.2 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 2 3 1 0 0 0 0 0 0 0 1 0 0 1 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 4 4 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 7 A D 0 0 129 0, 0.0 135,-0.2 0, 0.0 132,-0.0 0.000 360.0 360.0 360.0 -64.5 28.0 6.2 9.7 2 8 A T + 0 0 0 133,-0.1 132,-0.0 2,-0.1 133,-0.0 0.171 360.0 121.8-116.5 -0.2 30.3 7.6 7.1 3 9 A D - 0 0 28 247,-0.1 2,-0.3 1,-0.1 247,-0.0 -0.309 51.8-148.2 -68.2 147.6 27.9 6.5 4.5 4 10 A L - 0 0 1 37,-0.0 2,-0.5 36,-0.0 286,-0.1 -0.816 19.5-136.3-118.0 154.3 26.6 9.4 2.3 5 11 A K + 0 0 84 -2,-0.3 36,-2.7 284,-0.1 37,-1.4 -0.966 40.6 177.6-101.6 128.9 23.7 10.5 0.4 6 12 A L E -aB 42 288A 0 282,-2.7 282,-3.2 -2,-0.5 2,-0.4 -0.919 24.3-159.2-127.9 159.0 24.9 11.9 -2.9 7 13 A V E -aB 43 287A 0 35,-1.8 37,-2.7 -2,-0.3 2,-0.4 -0.977 6.3-168.1-124.9 146.8 23.6 13.4 -6.1 8 14 A S E +aB 44 286A 0 278,-2.0 278,-2.6 -2,-0.4 2,-0.4 -1.000 13.4 174.6-126.1 136.4 25.5 13.5 -9.4 9 15 A H E -a 45 0A 0 35,-2.6 37,-2.0 -2,-0.4 2,-0.8 -0.938 32.6-146.9-146.9 125.1 24.1 15.6 -12.2 10 16 A N E -a 46 0A 0 -2,-0.4 273,-0.6 274,-0.3 37,-0.2 -0.791 25.2-170.1 -77.4 111.0 25.4 16.6 -15.6 11 17 A V E - 0 0 0 35,-2.8 36,-0.2 -2,-0.8 -1,-0.1 0.406 25.5-130.9 -94.9 0.0 23.8 20.1 -15.7 12 18 A Y E + 0 0 18 34,-0.3 2,-1.2 1,-0.2 36,-0.1 0.918 41.4 165.8 55.0 49.3 24.4 21.0 -19.3 13 19 A M E -a 48 0A 0 34,-2.4 37,-2.6 33,-0.2 36,-0.9 -0.522 17.6-178.3 -95.9 66.7 25.9 24.4 -18.5 14 20 A L - 0 0 22 -2,-1.2 8,-0.1 35,-0.2 39,-0.1 -0.195 41.4 -72.7 -61.5 155.7 27.3 25.0 -21.9 15 21 A S > - 0 0 14 1,-0.2 4,-3.0 34,-0.1 -1,-0.2 -0.243 35.3-148.4 -46.4 125.7 29.3 28.1 -22.8 16 22 A T T 4 S+ 0 0 40 2,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.564 98.7 56.7 -77.6 -7.9 26.9 31.1 -23.0 17 23 A V T 4 S+ 0 0 118 2,-0.1 -1,-0.2 3,-0.0 -2,-0.1 0.907 117.3 30.5 -82.1 -53.0 29.2 32.5 -25.7 18 24 A L T 4 S+ 0 0 117 1,-0.2 -2,-0.2 2,-0.1 -3,-0.0 0.857 137.6 27.6 -71.0 -36.6 29.0 29.5 -28.0 19 25 A Y S >< S+ 0 0 110 -4,-3.0 3,-0.8 1,-0.1 -1,-0.2 -0.625 71.7 169.4-128.9 72.0 25.4 28.6 -26.9 20 26 A P T 3 + 0 0 74 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.681 69.1 50.3 -63.2 -19.8 23.8 31.8 -25.8 21 27 A N T 3 + 0 0 90 1,-0.2 249,-0.1 2,-0.1 -5,-0.1 -0.256 68.5 105.0-122.9 46.9 20.2 30.5 -25.6 22 28 A W S < S- 0 0 27 -3,-0.8 -1,-0.2 -8,-0.1 -8,-0.1 0.190 89.2-111.6-110.2 19.1 20.1 27.4 -23.5 23 29 A G > + 0 0 13 -3,-0.2 4,-3.5 3,-0.1 5,-0.3 0.747 61.0 156.7 61.0 28.5 18.7 28.9 -20.4 24 30 A Q H > S+ 0 0 4 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.929 73.9 39.2 -53.0 -53.2 21.9 28.4 -18.5 25 31 A Y H > S+ 0 0 118 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.889 115.6 52.0 -64.1 -41.6 21.3 31.2 -16.0 26 32 A K H > S+ 0 0 88 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.937 112.9 46.3 -59.2 -43.3 17.6 30.3 -15.7 27 33 A R H X S+ 0 0 0 -4,-3.5 4,-3.3 2,-0.2 5,-0.3 0.838 103.4 61.3 -71.9 -32.0 18.5 26.7 -15.0 28 34 A A H X S+ 0 0 0 -4,-2.2 4,-1.8 -5,-0.3 -1,-0.2 0.937 111.0 42.2 -57.9 -44.2 21.2 27.5 -12.5 29 35 A D H X S+ 0 0 62 -4,-1.7 4,-1.2 2,-0.2 -2,-0.2 0.911 114.6 49.3 -66.1 -44.7 18.4 29.1 -10.5 30 36 A L H < S+ 0 0 12 -4,-2.3 4,-0.4 1,-0.2 3,-0.3 0.900 110.0 51.2 -65.3 -40.4 15.9 26.3 -11.1 31 37 A I H >< S+ 0 0 0 -4,-3.3 3,-1.4 1,-0.2 6,-0.3 0.928 108.4 52.4 -58.6 -44.8 18.4 23.7 -10.1 32 38 A G H 3< S+ 0 0 7 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.764 112.3 46.2 -61.1 -26.3 19.1 25.6 -6.9 33 39 A Q T 3< S+ 0 0 130 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.415 92.8 108.4 -95.2 -0.8 15.4 25.6 -6.1 34 40 A S < - 0 0 4 -3,-1.4 4,-0.2 -4,-0.4 -3,-0.1 -0.244 68.7-134.3 -74.5 165.1 14.8 22.0 -6.9 35 41 A S S > S+ 0 0 81 2,-0.1 3,-1.4 1,-0.1 -1,-0.1 0.850 99.6 60.9 -82.7 -37.8 14.1 19.3 -4.4 36 42 A Y T 3 S+ 0 0 1 1,-0.3 -1,-0.1 3,-0.0 -5,-0.1 0.826 101.0 54.3 -64.1 -28.1 16.6 16.7 -5.7 37 43 A I T 3 S+ 0 0 2 -6,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.703 101.8 78.6 -77.3 -17.0 19.6 19.0 -5.2 38 44 A K S < S+ 0 0 73 -3,-1.4 3,-0.1 1,-0.2 -3,-0.0 -0.479 83.1 26.1 -93.5 158.6 18.6 19.4 -1.5 39 45 A N S S+ 0 0 113 1,-0.2 2,-0.2 -2,-0.2 -1,-0.2 0.709 88.1 117.6 71.4 23.0 19.1 17.2 1.6 40 46 A N - 0 0 0 -3,-0.4 -1,-0.2 1,-0.1 -34,-0.2 -0.613 64.0-134.2-105.3 173.6 22.2 15.3 0.4 41 47 A D S S+ 0 0 15 -36,-2.7 60,-2.9 1,-0.3 61,-0.5 0.768 87.3 13.7 -88.0 -38.5 25.7 15.2 1.8 42 48 A V E -aC 6 100A 0 -37,-1.4 -35,-1.8 58,-0.2 2,-0.4 -0.992 61.3-160.6-145.8 139.6 27.6 15.7 -1.4 43 49 A V E -aC 7 99A 0 56,-2.5 56,-2.5 -2,-0.3 2,-0.5 -0.999 5.8-157.3-127.1 131.2 26.7 16.7 -4.9 44 50 A I E -aC 8 98A 0 -37,-2.7 -35,-2.6 -2,-0.4 2,-0.4 -0.919 12.9-162.4-103.0 129.3 28.9 16.1 -8.0 45 51 A F E -aC 9 97A 1 52,-2.9 52,-1.5 -2,-0.5 2,-0.3 -0.898 7.0-172.8-110.4 147.3 28.3 18.3 -11.0 46 52 A N E +a 10 0A 0 -37,-2.0 -35,-2.8 -2,-0.4 -34,-0.3 -0.938 67.7 27.1-130.5 159.0 29.3 17.7 -14.6 47 53 A E E + 0 0 22 47,-0.4 -34,-2.4 -2,-0.3 2,-1.6 0.799 65.4 149.3 55.7 34.8 29.2 20.1 -17.6 48 54 A A E +a 13 0A 2 47,-2.3 47,-0.3 1,-0.2 -1,-0.2 -0.608 23.5 138.5 -86.1 68.8 29.5 23.1 -15.3 49 55 A F + 0 0 18 -2,-1.6 44,-0.4 -36,-0.9 2,-0.4 0.921 37.3 78.4 -87.4 -52.6 31.3 24.8 -18.3 50 56 A D S > S- 0 0 15 -37,-2.6 4,-2.8 -3,-0.3 5,-0.3 -0.487 71.8-148.6 -63.1 121.1 30.1 28.4 -18.5 51 57 A N H > S+ 0 0 76 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 0.911 92.1 43.0 -62.2 -46.2 32.0 30.2 -15.7 52 58 A G H > S+ 0 0 31 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.939 118.7 42.7 -67.4 -45.7 29.2 32.7 -14.9 53 59 A A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.896 116.2 49.2 -68.5 -38.9 26.3 30.3 -15.0 54 60 A S H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.900 110.3 49.3 -68.6 -42.1 28.3 27.6 -13.1 55 61 A D H X S+ 0 0 68 -4,-2.5 4,-2.3 -5,-0.3 -1,-0.2 0.848 110.1 52.7 -66.3 -32.6 29.4 30.0 -10.4 56 62 A K H X S+ 0 0 82 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.934 110.5 47.6 -66.0 -46.9 25.8 31.1 -10.1 57 63 A L H X S+ 0 0 1 -4,-2.4 4,-0.9 2,-0.2 -2,-0.2 0.939 112.8 47.9 -54.5 -50.4 24.7 27.5 -9.7 58 64 A L H >< S+ 0 0 14 -4,-2.8 3,-0.7 1,-0.2 4,-0.3 0.899 112.7 49.2 -62.5 -38.6 27.5 26.9 -7.1 59 65 A S H >< S+ 0 0 75 -4,-2.3 3,-1.1 1,-0.2 4,-0.4 0.879 104.3 60.1 -66.1 -38.1 26.4 30.0 -5.3 60 66 A N H 3< S+ 0 0 44 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.711 114.1 35.6 -63.0 -22.0 22.8 28.9 -5.3 61 67 A V T - 0 0 2 26,-0.1 3,-2.0 1,-0.1 4,-0.4 -0.734 56.8 -93.1 -81.9 128.5 35.6 23.7 -11.2 72 78 A L T 3 S+ 0 0 0 24,-3.3 22,-3.3 -2,-0.5 23,-0.9 -0.109 103.8 5.4 -35.5 120.1 38.0 21.2 -12.8 73 79 A G T 3 S+ 0 0 5 2,-0.3 -1,-0.3 20,-0.2 17,-0.1 0.441 91.8 111.9 88.5 0.6 40.6 22.8 -15.0 74 80 A R S < S- 0 0 79 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.930 90.9 -37.6 -71.5 -45.5 39.7 26.4 -14.5 75 81 A S - 0 0 42 -4,-0.4 -2,-0.3 2,-0.2 -1,-0.3 -0.959 51.5-105.0-164.8 176.6 43.0 27.2 -12.7 76 82 A Q S > S+ 0 0 120 -2,-0.3 3,-1.0 -3,-0.1 2,-0.1 0.580 84.7 108.2 -89.6 -7.8 45.5 25.8 -10.2 77 83 A S T 3 S+ 0 0 88 1,-0.2 -2,-0.2 3,-0.0 3,-0.1 -0.407 76.4 20.7 -72.1 143.3 44.2 28.0 -7.4 78 84 A G T 3 S+ 0 0 58 1,-0.3 2,-0.4 -2,-0.1 -1,-0.2 0.471 97.6 110.4 83.9 3.5 42.2 26.5 -4.6 79 85 A W < - 0 0 24 -3,-1.0 -1,-0.3 1,-0.1 29,-0.2 -0.866 64.1-144.1-110.1 146.4 43.4 22.9 -5.1 80 86 A D S S- 0 0 107 27,-2.5 2,-0.3 -2,-0.4 28,-0.2 0.806 91.5 -0.3 -71.7 -28.8 45.7 20.9 -2.9 81 87 A K E -n 108 0B 111 26,-0.9 28,-2.2 -3,-0.0 2,-0.5 -0.966 59.7-154.0-159.2 143.9 47.2 19.3 -6.1 82 88 A T E +n 109 0B 32 -2,-0.3 2,-0.3 26,-0.2 28,-0.2 -0.983 29.5 159.6-116.0 128.3 46.8 19.6 -9.8 83 89 A E E +n 110 0B 27 26,-2.7 28,-2.2 -2,-0.5 2,-0.1 -0.826 29.8 47.2-137.1-176.4 47.7 16.6 -11.9 84 90 A G E S-n 111 0B 31 26,-0.3 2,-1.4 -2,-0.3 28,-0.2 -0.376 111.9 -28.1 79.5-160.7 47.1 15.1 -15.3 85 91 A S S S+ 0 0 63 26,-2.1 -1,-0.2 -2,-0.1 27,-0.1 -0.247 76.1 176.9 -87.8 52.1 47.3 17.1 -18.6 86 92 A Y - 0 0 54 -2,-1.4 2,-0.4 25,-0.2 -2,-0.1 -0.328 9.0-164.3 -60.5 131.3 46.3 20.4 -17.0 87 93 A S - 0 0 28 1,-0.1 3,-0.3 -14,-0.1 36,-0.1 -0.966 29.2-168.5-124.2 132.5 46.4 23.2 -19.6 88 94 A S S S+ 0 0 102 -2,-0.4 -1,-0.1 1,-0.2 -2,-0.0 0.757 92.2 62.0 -73.6 -29.1 46.4 27.0 -19.2 89 95 A T S S+ 0 0 129 2,-0.0 2,-0.4 3,-0.0 -1,-0.2 0.333 75.2 103.1 -92.3 4.0 45.7 27.3 -22.9 90 96 A V - 0 0 26 -3,-0.3 32,-0.1 -17,-0.1 31,-0.1 -0.747 61.7-147.0 -89.2 136.1 42.3 25.5 -23.2 91 97 A A S S+ 0 0 94 -2,-0.4 2,-0.4 30,-0.1 31,-0.1 0.538 81.3 56.1 -78.2 -6.0 39.3 27.8 -23.6 92 98 A E B S-s 122 0C 50 29,-1.1 31,-1.2 -42,-0.0 -42,-0.1 -0.983 75.7-136.9-133.5 128.8 37.0 25.4 -21.7 93 99 A D - 0 0 8 -44,-0.4 -20,-0.2 -2,-0.4 31,-0.2 -0.152 34.4-102.7 -79.0-176.7 37.3 24.0 -18.2 94 100 A G - 0 0 0 -22,-3.3 -47,-0.4 29,-0.4 31,-0.3 0.597 42.4-136.8 -88.2 -12.6 36.6 20.4 -17.4 95 101 A G + 0 0 0 -23,-0.9 -47,-2.3 -47,-0.3 2,-0.4 0.525 58.4 126.6 76.9 10.3 33.2 21.2 -15.9 96 102 A V + 0 0 0 -50,-0.2 -24,-3.3 -24,-0.2 2,-0.3 -0.870 26.3 160.7-105.4 132.7 33.4 18.9 -12.8 97 103 A A E -C 45 0A 0 -52,-1.5 -52,-2.9 -2,-0.4 2,-0.4 -0.983 23.7-149.8-144.5 153.0 32.9 20.3 -9.3 98 104 A I E -C 44 0A 0 -28,-0.3 -29,-2.4 -2,-0.3 2,-0.3 -0.988 10.2-171.9-124.5 134.4 32.0 18.8 -5.9 99 105 A V E -CD 43 68A 0 -56,-2.5 -56,-2.5 -2,-0.4 2,-0.3 -0.947 9.5-170.2-122.2 152.1 30.1 20.5 -3.1 100 106 A S E -CD 42 67A 0 -33,-2.4 -33,-2.1 -2,-0.3 -58,-0.2 -0.993 34.8-147.2-146.0 144.0 29.6 19.1 0.3 101 107 A K S S+ 0 0 85 -60,-2.9 -59,-0.1 -2,-0.3 -1,-0.1 0.638 93.5 61.6 -77.9 -20.8 27.7 19.7 3.5 102 108 A Y S S- 0 0 55 -61,-0.5 31,-0.1 -35,-0.1 -35,-0.1 -0.846 105.1 -81.3-110.7 149.3 30.8 18.4 5.4 103 109 A P - 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