==== 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 (HEMOLYTIC POLYPEPTIDE) 15-SEP-95 1PRE . COMPND 2 MOLECULE: PROAEROLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: AEROMONAS HYDROPHILA; . AUTHOR M.W.PARKER,J.T.BUCKLEY,J.P.M.POSTMA,A.D.TUCKER,D.TSERNOGLOU . 900 5 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39961.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 588 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 268 29.8 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 . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 2 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 . 72 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 82 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 99 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.1 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 1 6 1 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 0 0 PARALLEL BRIDGES PER LADDER . 8 4 9 3 2 2 2 2 0 0 0 5 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 2 0 0 0 0 0 0 0 1 1 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 2 A E 0 0 227 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 147.2 5.1 76.4 41.0 2 3 A P - 0 0 88 0, 0.0 2,-0.4 0, 0.0 27,-0.0 -0.416 360.0-145.4 -68.7 135.4 5.8 73.0 39.4 3 4 A V - 0 0 21 -2,-0.1 3,-0.0 26,-0.1 72,-0.0 -0.879 11.7-149.1 -98.2 134.3 7.9 72.8 36.2 4 5 A Y > - 0 0 45 -2,-0.4 3,-2.8 1,-0.1 4,-0.5 -0.927 5.7-154.2-110.4 112.5 6.7 70.0 33.8 5 6 A P T 3 S+ 0 0 31 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.598 93.2 65.0 -54.3 -18.2 9.5 68.5 31.7 6 7 A D T 3 S+ 0 0 32 1,-0.2 490,-0.3 488,-0.1 488,-0.0 0.656 103.0 48.9 -82.1 -11.8 7.0 67.4 29.0 7 8 A Q S < S+ 0 0 23 -3,-2.8 -1,-0.2 488,-0.1 67,-0.1 0.572 84.5 109.9-100.8 -5.2 6.4 71.1 28.4 8 9 A L - 0 0 0 -4,-0.5 2,-0.3 -3,-0.3 67,-0.2 -0.264 46.6-177.3 -58.8 154.3 10.1 72.2 28.1 9 10 A R E -A 74 0A 55 65,-2.1 65,-3.5 484,-0.0 2,-0.5 -0.959 18.3-137.5-152.0 149.1 11.0 73.2 24.6 10 11 A L E -A 73 0A 16 -2,-0.3 2,-0.3 63,-0.3 63,-0.2 -0.972 17.4-168.9-113.6 133.7 14.4 74.2 23.1 11 12 A F E -A 72 0A 25 61,-2.7 61,-1.9 -2,-0.5 454,-0.1 -0.767 18.4-152.9-114.3 166.1 14.8 77.0 20.6 12 13 A S + 0 0 20 452,-0.3 59,-0.2 -2,-0.3 3,-0.1 -0.481 54.5 121.0-128.6 59.2 17.8 78.1 18.5 13 14 A L S S- 0 0 69 4,-0.7 58,-0.2 1,-0.4 2,-0.1 -0.154 79.8 -79.3-114.7 41.0 17.1 81.8 18.0 14 15 A G S > S- 0 0 34 56,-1.3 3,-0.7 2,-0.1 2,-0.6 -0.384 84.7 -17.5 93.4-177.0 20.1 83.5 19.5 15 16 A Q T 3 S- 0 0 125 1,-0.2 55,-0.2 -2,-0.1 3,-0.1 -0.556 126.3 -17.7 -76.3 111.0 20.9 84.2 23.2 16 17 A G T 3 S+ 0 0 38 -2,-0.6 2,-0.6 53,-0.4 -1,-0.2 0.605 97.0 134.1 74.7 13.4 18.0 83.9 25.7 17 18 A V < - 0 0 66 -3,-0.7 -4,-0.7 6,-0.1 55,-0.2 -0.888 33.8-171.4-102.3 112.3 15.4 84.2 22.9 18 19 A a - 0 0 20 -2,-0.6 3,-0.1 4,-0.2 55,-0.1 -0.449 31.0 -96.8 -93.4 165.9 12.5 81.7 23.1 19 20 A G > - 0 0 17 1,-0.2 3,-1.4 -2,-0.2 -1,-0.2 -0.274 66.7 -61.3 -75.7 175.7 9.8 81.1 20.5 20 21 A D T 3 S+ 0 0 133 1,-0.2 -1,-0.2 56,-0.0 3,-0.1 -0.296 123.5 16.9 -64.9 134.3 6.5 82.9 21.1 21 22 A K T 3 S+ 0 0 124 1,-0.3 56,-3.0 -3,-0.1 57,-0.8 0.637 109.6 100.2 78.1 19.8 4.5 82.1 24.2 22 23 A Y E < -B 76 0A 68 -3,-1.4 -1,-0.3 54,-0.3 -4,-0.2 -0.915 52.6-162.4-128.3 153.6 7.6 80.6 25.8 23 24 A R E -B 75 0A 69 52,-2.8 52,-2.6 -2,-0.3 -6,-0.1 -0.978 32.6 -89.4-140.3 149.7 10.2 81.9 28.3 24 25 A P E -B 74 0A 37 0, 0.0 2,-0.3 0, 0.0 50,-0.2 -0.294 40.5-121.2 -59.6 141.7 13.8 80.9 29.3 25 26 A V - 0 0 0 48,-2.2 25,-3.2 23,-0.3 2,-0.2 -0.609 28.2-130.5 -83.0 137.8 14.1 78.4 32.2 26 27 A N B >> -f 50 0B 46 -2,-0.3 4,-2.9 23,-0.2 3,-2.0 -0.617 20.6-108.5 -93.9 153.0 16.1 79.6 35.1 27 28 A R H 3> S+ 0 0 90 23,-0.6 4,-2.0 1,-0.3 5,-0.1 0.822 119.4 55.7 -45.0 -40.4 19.0 77.9 36.9 28 29 A E H 3> S+ 0 0 136 2,-0.2 4,-0.6 1,-0.2 -1,-0.3 0.743 113.6 39.1 -73.9 -19.6 16.7 77.2 39.9 29 30 A E H <> S+ 0 0 36 -3,-2.0 4,-1.4 2,-0.2 3,-0.2 0.870 115.0 51.1 -89.9 -44.9 14.1 75.4 37.7 30 31 A A H >< S+ 0 0 0 -4,-2.9 3,-0.5 1,-0.2 7,-0.2 0.927 106.7 57.7 -56.6 -41.8 16.5 73.6 35.4 31 32 A Q H >< S+ 0 0 98 -4,-2.0 3,-1.3 -5,-0.4 -1,-0.2 0.938 104.1 51.2 -53.9 -47.5 18.3 72.4 38.6 32 33 A S H 3< S+ 0 0 81 -4,-0.6 -1,-0.2 1,-0.3 -2,-0.2 0.768 121.0 32.0 -63.5 -32.6 15.0 70.7 39.8 33 34 A V T XX S+ 0 0 14 -4,-1.4 4,-2.0 -3,-0.5 3,-1.0 -0.064 81.9 131.5-114.1 27.8 14.4 68.9 36.6 34 35 A K H <> + 0 0 52 -3,-1.3 4,-2.7 1,-0.3 5,-0.5 0.905 65.0 58.0 -44.9 -58.5 18.0 68.4 35.7 35 36 A S H 3> S+ 0 0 94 1,-0.2 4,-1.4 -4,-0.2 -1,-0.3 0.812 111.6 43.5 -44.7 -40.8 17.8 64.6 35.0 36 37 A N H <> S+ 0 0 71 -3,-1.0 4,-1.0 2,-0.2 -1,-0.2 0.866 112.9 47.8 -75.6 -46.1 15.2 65.3 32.3 37 38 A I H >< S+ 0 0 0 -4,-2.0 3,-1.8 -7,-0.2 -2,-0.2 0.993 116.3 45.8 -59.3 -56.4 16.7 68.4 30.6 38 39 A V H >< S+ 0 0 21 -4,-2.7 3,-2.6 1,-0.3 -2,-0.2 0.890 107.2 57.6 -52.8 -42.9 20.0 66.6 30.4 39 40 A G H 3< S+ 0 0 46 -4,-1.4 -1,-0.3 -5,-0.5 -2,-0.2 0.778 103.7 54.8 -60.9 -22.3 18.4 63.4 29.2 40 41 A M T << S+ 0 0 24 -3,-1.8 2,-0.3 -4,-1.0 -1,-0.3 0.404 97.6 94.4 -91.9 4.3 17.0 65.5 26.3 41 42 A M S < S- 0 0 7 -3,-2.6 420,-0.1 -4,-0.1 419,-0.0 -0.822 76.8-110.0-111.9 147.4 20.6 66.7 25.3 42 43 A G > - 0 0 1 -2,-0.3 3,-1.4 418,-0.2 17,-0.3 -0.029 47.3 -97.9 -54.0 157.1 23.4 65.7 22.9 43 44 A Q T 3 S+ 0 0 27 415,-1.1 16,-3.2 1,-0.3 17,-0.5 0.895 119.2 16.2 -49.7 -49.8 26.6 64.3 24.5 44 45 A W T 3 S+ 0 0 38 414,-0.4 -1,-0.3 15,-0.2 2,-0.1 -0.061 95.9 138.5-114.7 28.9 28.6 67.5 24.4 45 46 A Q < - 0 0 16 -3,-1.4 12,-3.5 413,-0.1 2,-0.4 -0.525 36.8-158.7 -76.1 147.5 25.7 69.8 23.9 46 47 A I E -C 56 0A 59 10,-0.2 2,-0.4 -2,-0.1 10,-0.2 -0.992 12.1-174.2-128.1 128.7 25.6 73.1 25.8 47 48 A S E -C 55 0A 0 8,-2.9 8,-3.1 -2,-0.4 25,-0.2 -0.987 20.1-117.3-129.5 142.5 22.2 74.9 26.1 48 49 A G E -Cd 54 72A 4 23,-3.2 25,-2.0 -2,-0.4 -23,-0.3 -0.229 25.9-180.0 -75.8 156.4 21.3 78.2 27.5 49 50 A L - 0 0 8 4,-1.5 3,-0.5 23,-0.2 2,-0.4 -0.601 44.8 -51.8-133.1-166.2 19.1 79.0 30.5 50 51 A A B S+f 26 0B 16 -25,-3.2 -23,-0.6 1,-0.2 4,-0.1 -0.670 109.2 11.6 -89.6 138.9 18.0 82.3 32.1 51 52 A N S S- 0 0 149 -2,-0.4 -1,-0.2 1,-0.1 3,-0.1 0.861 129.1 -50.5 77.1 45.5 20.3 85.0 33.1 52 53 A G S S+ 0 0 38 -3,-0.5 15,-2.4 1,-0.2 2,-0.2 0.814 103.4 124.8 67.6 30.3 23.6 84.0 31.6 53 54 A W E - E 0 66A 69 13,-0.3 -4,-1.5 -4,-0.3 2,-0.3 -0.677 40.2-159.5-112.1 173.2 23.7 80.4 32.9 54 55 A V E -CE 48 65A 1 11,-1.3 11,-1.1 -2,-0.2 2,-0.4 -0.971 13.6-140.7-151.8 157.4 24.0 77.2 30.9 55 56 A I E -CE 47 64A 0 -8,-3.1 -8,-2.9 -2,-0.3 2,-0.3 -0.993 24.6-141.4-124.6 134.1 23.3 73.5 31.2 56 57 A M E -C 46 0A 10 7,-1.6 -10,-0.2 -2,-0.4 -15,-0.1 -0.716 21.5-100.0 -98.9 146.0 25.8 71.1 29.8 57 58 A G > > - 0 0 0 -12,-3.5 5,-2.7 -2,-0.3 3,-0.9 0.180 44.6 -93.4 -49.0 175.5 25.2 67.8 27.9 58 59 A P G > 5S+ 0 0 59 0, 0.0 3,-1.0 0, 0.0 -15,-0.2 0.751 124.4 65.3 -69.1 -21.8 25.5 64.4 29.7 59 60 A G G 3 5S+ 0 0 11 -16,-3.2 -15,-0.2 -17,-0.3 740,-0.2 0.776 102.8 46.0 -72.2 -24.1 29.1 64.2 28.6 60 61 A Y G < 5S- 0 0 29 -3,-0.9 3,-0.5 -17,-0.5 -1,-0.2 0.180 128.5 -99.2-101.7 15.3 30.0 67.2 30.8 61 62 A N T < 5 - 0 0 84 -3,-1.0 -2,-0.1 1,-0.2 -4,-0.1 0.587 56.0 -82.0 79.4 14.9 28.0 65.7 33.6 62 63 A G S > - 0 0 79 -2,-0.3 4,-2.5 135,-0.2 3,-1.4 -0.493 60.9-101.9 -82.8 164.8 -1.8 31.6 33.4 97 98 A E H 3> S+ 0 0 24 1,-0.3 4,-2.7 2,-0.2 5,-0.3 0.921 125.6 51.0 -49.8 -53.0 -3.3 34.3 31.3 98 99 A V H 3> S+ 0 0 58 1,-0.3 4,-1.4 2,-0.2 -1,-0.3 0.750 111.0 50.2 -58.5 -25.5 -6.7 33.8 33.1 99 100 A D H <> S+ 0 0 61 -3,-1.4 4,-2.8 2,-0.2 -1,-0.3 0.866 110.4 47.6 -79.9 -38.3 -4.8 34.1 36.4 100 101 A V H X S+ 0 0 5 -4,-2.5 4,-1.3 -3,-0.3 -2,-0.2 0.914 114.3 46.7 -70.6 -36.6 -3.0 37.3 35.5 101 102 A Q H X S+ 0 0 2 -4,-2.7 4,-1.5 -5,-0.2 5,-0.3 0.906 112.8 52.3 -66.6 -39.4 -6.3 38.9 34.2 102 103 A W H X S+ 0 0 112 -4,-1.4 4,-1.6 -5,-0.3 -2,-0.2 0.946 104.1 53.8 -61.7 -50.7 -8.0 37.6 37.5 103 104 A R H < S+ 0 0 75 -4,-2.8 4,-0.3 2,-0.1 -1,-0.2 0.873 117.6 39.3 -58.1 -34.2 -5.5 39.2 39.8 104 105 A L H >< S+ 0 0 10 -4,-1.3 3,-3.0 -3,-0.2 -2,-0.2 0.973 116.2 43.5 -72.6 -78.3 -6.0 42.6 38.0 105 106 A V H 3< S+ 0 0 0 -4,-1.5 -3,-0.2 1,-0.3 -2,-0.1 0.682 113.5 52.3 -43.7 -22.2 -9.8 42.8 37.4 106 107 A H T 3< S+ 0 0 83 -4,-1.6 2,-0.7 -5,-0.3 -1,-0.3 0.624 79.1 109.8 -98.3 -8.3 -10.8 41.5 40.8 107 108 A D <>> - 0 0 37 -3,-3.0 5,-2.0 -4,-0.3 4,-1.1 -0.558 49.5-167.8 -73.3 114.1 -8.7 43.9 42.8 108 109 A S T >4>S+ 0 0 63 -2,-0.7 5,-2.4 3,-0.2 3,-1.1 0.989 82.9 43.2 -62.7 -64.2 -11.1 46.3 44.5 109 110 A A T 345S+ 0 0 32 1,-0.3 -1,-0.2 3,-0.2 -2,-0.1 0.886 124.7 33.9 -53.4 -46.7 -8.6 49.0 45.7 110 111 A N T 345S+ 0 0 13 3,-0.1 -1,-0.3 -6,-0.1 -2,-0.2 0.382 136.7 2.2 -95.0 4.6 -6.6 49.1 42.5 111 112 A F T S+ 0 0 13 0, 0.0 4,-2.4 0, 0.0 -2,-0.1 0.962 120.0 45.5 -55.2 -56.6 -10.8 53.7 40.4 115 116 A T H X S+ 0 0 4 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.782 113.1 49.4 -52.8 -41.9 -12.6 52.5 37.2 116 117 A S H X S+ 0 0 0 -4,-1.6 4,-1.9 -5,-0.3 -1,-0.2 0.927 112.4 49.3 -66.0 -45.1 -16.1 52.6 38.8 117 118 A Y H X S+ 0 0 27 -4,-3.0 4,-2.0 2,-0.2 5,-0.2 0.911 106.7 54.3 -64.7 -39.8 -15.3 56.1 40.0 118 119 A L H >X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 3,-0.9 0.984 109.4 48.0 -56.2 -55.0 -14.2 57.2 36.5 119 120 A A H 3<>S+ 0 0 0 -4,-2.0 5,-2.5 1,-0.3 -1,-0.2 0.845 112.5 51.6 -51.9 -36.3 -17.5 56.0 35.1 120 121 A H H 3<5S+ 0 0 79 -4,-1.9 3,-0.4 3,-0.2 -1,-0.3 0.762 107.0 50.0 -71.2 -32.7 -19.2 57.9 37.9 121 122 A Y H <<5S+ 0 0 37 -4,-2.0 -2,-0.2 -3,-0.9 -1,-0.2 0.802 104.9 58.8 -78.9 -26.9 -17.4 61.2 37.3 122 123 A L T <5S- 0 0 0 -4,-1.9 203,-1.9 -5,-0.2 204,-0.4 0.459 124.6-101.4 -81.6 1.1 -18.2 61.1 33.6 123 124 A G T 5 + 0 0 5 -3,-0.4 197,-2.3 201,-0.3 2,-0.2 0.691 67.5 154.9 92.0 15.4 -21.9 61.0 34.4 124 125 A Y B < -U 319 0D 3 -5,-2.5 3,-0.3 195,-0.2 -1,-0.3 -0.596 39.3-123.0 -75.1 138.3 -22.6 57.3 33.9 125 126 A A S S+ 0 0 4 193,-2.7 42,-0.3 -2,-0.2 193,-0.3 -0.572 72.2 8.8 -93.3 147.2 -25.6 56.0 36.0 126 127 A W + 0 0 86 -2,-0.3 41,-1.7 40,-0.2 2,-0.8 0.965 62.2 165.7 58.7 63.4 -25.9 53.2 38.6 127 128 A V + 0 0 8 -3,-0.3 9,-2.4 39,-0.2 2,-0.3 -0.519 54.9 54.8-105.3 62.1 -22.2 52.3 39.2 128 129 A G S S- 0 0 14 -2,-0.8 2,-0.3 7,-0.2 24,-0.3 -0.935 88.1 -89.4-172.9-179.4 -22.6 50.3 42.4 129 130 A G > - 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