==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 21-JAN-08 3C0O . COMPND 2 MOLECULE: AEROLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: AEROMONAS HYDROPHILA; . AUTHOR L.PERNOT,M.SCHILTZ,S.THURNHEER,S.E.BURR,G.VAN DER GOOT . 900 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39934.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 589 65.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 264 29.3 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 . 3 0.3 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 . 76 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 11.4 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 2 5 1 1 2 2 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 . 6 7 10 5 3 2 1 3 0 0 0 2 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 1 1 0 2 0 0 0 0 0 0 0 2 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 2 A E 0 0 193 0, 0.0 2,-0.1 0, 0.0 80,-0.0 0.000 360.0 360.0 360.0 46.1 39.7 -0.7 8.5 2 3 A P - 0 0 77 0, 0.0 2,-0.4 0, 0.0 27,-0.0 -0.468 360.0 -97.3 -81.0 163.4 36.9 -3.1 9.8 3 4 A V - 0 0 11 -2,-0.1 3,-0.1 26,-0.1 5,-0.0 -0.682 36.1-136.0 -77.5 129.9 34.1 -4.2 7.6 4 5 A Y >> - 0 0 40 -2,-0.4 3,-3.7 1,-0.2 4,-0.6 -0.735 2.4-150.4 -93.2 109.3 31.0 -2.0 8.1 5 6 A P G >4 S+ 0 0 38 0, 0.0 3,-1.2 0, 0.0 -1,-0.2 0.787 95.1 64.8 -45.8 -31.5 27.9 -4.1 8.4 6 7 A D G 34 S+ 0 0 54 1,-0.3 490,-0.2 488,-0.1 488,-0.1 0.735 99.0 50.4 -60.7 -29.5 26.0 -1.1 6.9 7 8 A Q G <4 S+ 0 0 31 -3,-3.7 -1,-0.3 73,-0.1 2,-0.1 0.437 84.1 112.8 -95.9 -0.5 27.8 -1.2 3.7 8 9 A L << - 0 0 4 -3,-1.2 2,-0.4 -4,-0.6 67,-0.2 -0.435 44.0-174.3 -69.4 142.9 27.2 -4.9 3.1 9 10 A R E -A 74 0A 115 65,-2.7 65,-3.5 -2,-0.1 2,-0.4 -0.993 18.6-139.2-142.3 138.7 24.9 -5.7 0.2 10 11 A L E -A 73 0A 11 -2,-0.4 2,-0.3 63,-0.2 63,-0.2 -0.849 20.5-167.0 -97.2 129.1 23.5 -9.1 -1.0 11 12 A F E -A 72 0A 15 61,-2.7 61,-2.7 -2,-0.4 2,-0.6 -0.865 16.2-157.3-119.4 141.4 23.5 -9.7 -4.7 12 13 A S + 0 0 15 -2,-0.3 59,-0.2 59,-0.2 452,-0.2 -0.728 53.1 119.7-121.0 80.7 21.6 -12.4 -6.5 13 14 A L S S- 0 0 67 -2,-0.6 58,-0.2 1,-0.4 -1,-0.1 -0.101 79.5 -76.5-136.1 30.6 23.6 -12.6 -9.7 14 15 A G S > S- 0 0 34 56,-1.6 3,-2.0 2,-0.1 -1,-0.4 0.089 79.4 -27.8 84.9 159.0 25.0 -16.2 -9.8 15 16 A Q T 3 S- 0 0 132 1,-0.3 55,-0.1 -3,-0.1 57,-0.1 -0.193 127.5 -4.5 -52.2 120.3 27.8 -17.8 -8.0 16 17 A G T 3 S+ 0 0 48 53,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.227 97.8 132.6 94.8 -10.0 30.6 -15.5 -7.0 17 18 A V < - 0 0 66 -3,-2.0 -4,-0.4 53,-0.2 2,-0.3 -0.657 30.6-176.3 -93.8 130.4 29.2 -12.3 -8.7 18 19 A a - 0 0 22 -2,-0.4 3,-0.1 4,-0.2 -8,-0.1 -0.770 34.2 -99.1-113.2 160.5 28.8 -8.9 -7.2 19 20 A G > - 0 0 15 -2,-0.3 3,-2.2 1,-0.2 -1,-0.1 -0.312 63.3 -70.5 -69.4 160.4 27.3 -5.7 -8.7 20 21 A D T 3 S+ 0 0 138 1,-0.3 -1,-0.2 56,-0.0 3,-0.1 -0.212 125.0 26.2 -53.2 145.1 29.7 -3.2 -10.2 21 22 A K T 3 S+ 0 0 155 1,-0.2 56,-3.0 -3,-0.1 57,-0.6 0.313 107.2 94.3 85.9 -7.1 31.8 -1.5 -7.5 22 23 A Y E < -B 76 0A 46 -3,-2.2 -1,-0.2 54,-0.3 -4,-0.2 -0.745 51.2-165.1-117.7 167.7 31.4 -4.4 -5.0 23 24 A R E -B 75 0A 67 52,-2.6 52,-2.6 -2,-0.2 2,-0.2 -0.935 36.2 -86.3-145.3 152.3 33.5 -7.5 -4.1 24 25 A P E -B 74 0A 42 0, 0.0 2,-0.3 0, 0.0 50,-0.2 -0.523 38.7-120.7 -70.8 140.7 32.7 -10.6 -2.2 25 26 A V - 0 0 0 48,-2.0 25,-2.0 23,-0.2 48,-0.2 -0.620 32.9-130.5 -66.7 129.2 33.1 -10.6 1.6 26 27 A N > - 0 0 50 -2,-0.3 4,-3.4 23,-0.2 5,-0.3 -0.456 21.4-103.8 -87.5 164.6 35.6 -13.3 2.6 27 28 A R H > S+ 0 0 108 23,-0.3 4,-2.0 1,-0.2 5,-0.1 0.796 120.7 53.7 -55.3 -30.7 35.1 -15.9 5.3 28 29 A E H > S+ 0 0 115 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.942 113.4 42.9 -69.4 -45.1 37.3 -14.0 7.8 29 30 A E H > S+ 0 0 28 -3,-0.3 4,-1.6 2,-0.2 -2,-0.2 0.908 111.6 54.1 -65.7 -42.8 35.3 -10.8 7.4 30 31 A A H >< S+ 0 0 0 -4,-3.4 3,-0.6 1,-0.2 7,-0.2 0.966 109.6 50.4 -56.3 -42.9 32.0 -12.7 7.5 31 32 A Q H >< S+ 0 0 84 -4,-2.0 3,-1.4 -5,-0.3 -2,-0.2 0.917 105.2 54.9 -63.6 -40.5 33.2 -14.1 10.7 32 33 A S H 3< S+ 0 0 82 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.780 122.6 27.4 -68.7 -23.9 34.0 -10.7 12.2 33 34 A V T + 0 0 35 -3,-1.4 4,-2.9 1,-0.2 5,-0.3 0.885 68.1 49.4 -51.1 -53.4 28.6 -12.6 11.7 35 36 A S H > S+ 0 0 96 1,-0.3 4,-2.0 -4,-0.2 -1,-0.2 0.898 111.3 54.0 -63.1 -30.5 25.6 -11.6 13.8 36 37 A N H 4 S+ 0 0 74 -3,-0.4 -1,-0.3 2,-0.2 -2,-0.2 0.926 112.8 41.3 -63.5 -44.3 25.1 -8.6 11.6 37 38 A I H >< S+ 0 0 0 -4,-1.8 3,-1.9 -3,-0.3 -2,-0.2 0.935 114.4 51.2 -72.8 -40.9 25.1 -10.7 8.4 38 39 A V H >< S+ 0 0 19 -4,-2.9 3,-1.8 1,-0.3 -1,-0.2 0.861 102.5 60.4 -66.4 -33.0 22.9 -13.4 9.9 39 40 A G T 3< S+ 0 0 40 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.540 102.2 53.6 -77.1 -1.9 20.4 -11.0 11.1 40 41 A M T < S+ 0 0 24 -3,-1.9 -1,-0.3 -4,-0.1 2,-0.2 0.319 100.0 90.2-105.3 10.9 19.8 -9.9 7.5 41 42 A M S < S- 0 0 3 -3,-1.8 419,-0.1 1,-0.1 420,-0.1 -0.695 79.1-106.5-118.1 146.3 19.1 -13.5 6.4 42 43 A G > - 0 0 2 -2,-0.2 3,-1.2 417,-0.1 17,-0.2 -0.395 45.5-101.7 -63.5 152.6 16.3 -15.9 6.0 43 44 A Q T 3 S+ 0 0 26 415,-1.9 16,-1.5 1,-0.3 17,-0.6 0.896 120.3 17.2 -41.1 -55.2 16.0 -18.7 8.5 44 45 A W T 3 S+ 0 0 27 414,-0.4 -1,-0.3 15,-0.2 415,-0.1 0.237 92.5 136.4-109.5 17.2 17.5 -21.2 6.2 45 46 A Q < - 0 0 6 -3,-1.2 12,-2.5 11,-0.1 2,-0.4 -0.325 37.4-158.8 -59.8 141.5 19.0 -18.9 3.6 46 47 A I E -C 56 0A 60 10,-0.2 2,-0.4 8,-0.0 25,-0.3 -0.999 13.1-171.0-126.3 129.1 22.5 -19.9 2.4 47 48 A S E -C 55 0A 0 8,-2.9 8,-2.7 -2,-0.4 25,-0.2 -0.953 20.3-109.1-133.4 142.6 24.6 -17.1 0.8 48 49 A G E +Cd 54 72A 6 23,-3.5 25,-2.7 -2,-0.4 2,-0.3 -0.225 29.9 177.6 -73.6 150.8 27.9 -17.0 -1.0 49 50 A L E >> -C 53 0A 8 4,-2.8 4,-1.0 23,-0.2 3,-0.5 -0.838 44.9 -52.4-133.3-178.4 31.2 -15.6 0.2 50 51 A A T 34 S+ 0 0 27 -25,-2.0 -23,-0.3 -2,-0.3 3,-0.2 -0.111 110.8 5.6 -61.6 144.6 34.7 -15.5 -1.4 51 52 A N T 34 S- 0 0 154 1,-0.2 -1,-0.2 -35,-0.1 3,-0.1 0.862 132.9 -44.9 53.4 54.3 36.4 -18.5 -2.8 52 53 A G T <4 S+ 0 0 38 -3,-0.5 15,-1.3 1,-0.2 2,-0.3 0.854 103.4 124.7 66.5 36.4 33.8 -21.1 -2.5 53 54 A W E < -CE 49 66A 60 -4,-1.0 -4,-2.8 13,-0.3 2,-0.3 -0.857 37.2-165.7-118.2 159.4 32.6 -20.4 1.1 54 55 A V E -CE 48 65A 1 11,-2.9 11,-2.6 -2,-0.3 2,-0.4 -0.975 14.8-141.7-139.9 156.7 29.1 -19.7 2.3 55 56 A I E -CE 47 64A 0 -8,-2.7 -8,-2.9 -2,-0.3 2,-0.3 -0.953 22.4-144.1-114.8 143.0 27.4 -18.3 5.4 56 57 A M E -C 46 0A 7 7,-2.0 -10,-0.2 -2,-0.4 -11,-0.1 -0.727 21.0-102.0-107.3 154.2 24.1 -19.8 6.5 57 58 A G > > - 0 0 0 -12,-2.5 3,-2.0 -2,-0.3 5,-1.6 0.013 45.2 -83.2 -75.4-177.9 21.2 -18.1 8.1 58 59 A P G > 5S+ 0 0 54 0, 0.0 3,-2.6 0, 0.0 741,-0.3 0.821 123.6 64.8 -58.9 -34.6 20.1 -18.0 11.8 59 60 A G G 3 5S+ 0 0 9 -16,-1.5 740,-0.2 1,-0.3 -15,-0.2 0.816 106.4 45.0 -55.9 -30.7 18.3 -21.3 11.6 60 61 A Y G X 5S- 0 0 13 -3,-2.0 3,-0.9 -17,-0.6 -1,-0.3 0.257 122.6-106.8-100.5 15.3 21.7 -22.9 10.9 61 62 A N T < 5 - 0 0 62 -3,-2.6 -2,-0.1 1,-0.2 -4,-0.1 0.729 61.4 -73.4 69.6 22.1 23.4 -20.9 13.6 62 63 A G T 3 - 0 0 72 -2,-0.3 4,-2.0 137,-0.2 5,-0.1 -0.311 60.9-104.5 -60.4 165.5 11.3 14.3 37.4 97 98 A E H > S+ 0 0 40 1,-0.2 4,-3.0 2,-0.2 5,-0.4 0.904 123.9 55.3 -63.2 -42.0 11.7 15.7 33.8 98 99 A V H > S+ 0 0 58 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.919 108.3 49.3 -60.1 -39.4 13.3 18.8 35.1 99 100 A D H > S+ 0 0 78 2,-0.2 4,-2.1 3,-0.2 -2,-0.2 0.918 112.9 47.0 -62.5 -41.3 15.9 16.6 36.9 100 101 A V H X S+ 0 0 2 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.956 116.1 43.0 -70.4 -48.3 16.6 14.6 33.7 101 102 A Q H X S+ 0 0 9 -4,-3.0 4,-2.0 1,-0.2 5,-0.3 0.938 113.8 53.4 -59.7 -43.7 16.8 17.7 31.5 102 103 A W H X S+ 0 0 136 -4,-2.6 4,-1.0 -5,-0.4 -2,-0.2 0.902 109.7 47.0 -56.7 -45.6 18.9 19.5 34.1 103 104 A R H < S+ 0 0 134 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.824 113.0 50.1 -68.4 -30.2 21.4 16.7 34.4 104 105 A L H >< S+ 0 0 3 -4,-1.6 3,-1.4 -3,-0.2 -2,-0.2 0.973 113.2 38.6 -79.8 -53.4 21.7 16.4 30.6 105 106 A V H 3< S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.601 114.2 56.4 -74.4 -13.6 22.4 20.0 29.4 106 107 A H T 3< S+ 0 0 61 -4,-1.0 2,-0.9 -5,-0.3 -1,-0.3 0.361 78.1 110.6 -96.9 7.8 24.6 20.7 32.4 107 108 A D <>> - 0 0 26 -3,-1.4 5,-2.2 1,-0.2 4,-1.5 -0.752 49.0-169.3 -90.6 107.8 26.9 17.9 31.7 108 109 A S T 4>S+ 0 0 62 -2,-0.9 5,-2.8 3,-0.2 3,-0.3 0.959 81.7 37.2 -59.3 -62.7 30.2 19.4 30.6 109 110 A A T 45S+ 0 0 12 1,-0.2 -1,-0.2 3,-0.2 -2,-0.1 0.803 125.7 38.5 -66.4 -28.3 32.1 16.4 29.4 110 111 A N T 45S+ 0 0 12 3,-0.1 -1,-0.2 -6,-0.1 -2,-0.2 0.627 135.2 2.9-100.5 -6.3 29.1 14.7 27.9 111 112 A F T X5S+ 0 0 3 -4,-1.5 4,-2.2 -3,-0.3 5,-0.4 0.528 122.4 48.6-141.2 -55.9 27.1 17.5 26.4 112 113 A I H > S+ 0 0 6 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.883 119.0 42.6 -57.5 -39.5 30.9 17.8 22.5 115 116 A T H X S+ 0 0 1 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.914 114.5 49.9 -72.7 -38.3 28.2 20.2 21.3 116 117 A S H X S+ 0 0 0 -4,-2.6 4,-2.0 -5,-0.4 -1,-0.2 0.937 113.1 48.4 -60.2 -44.9 30.4 23.3 21.7 117 118 A Y H X S+ 0 0 29 -4,-3.8 4,-3.4 2,-0.2 5,-0.3 0.910 108.7 52.6 -62.1 -43.3 33.1 21.4 19.7 118 119 A L H X S+ 0 0 0 -4,-2.4 4,-1.7 -5,-0.3 -1,-0.2 0.970 109.1 48.6 -59.1 -51.4 30.8 20.4 17.0 119 120 A A H <>S+ 0 0 0 -4,-2.6 5,-2.4 1,-0.2 4,-0.3 0.883 112.9 49.7 -56.5 -37.6 29.6 24.0 16.5 120 121 A H H ><5S+ 0 0 60 -4,-2.0 3,-1.4 1,-0.2 -1,-0.2 0.901 107.9 53.0 -68.8 -40.6 33.3 25.0 16.4 121 122 A Y H 3<5S+ 0 0 28 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.815 107.0 53.8 -64.6 -21.9 34.1 22.3 13.8 122 123 A L T 3<5S- 0 0 0 -4,-1.7 205,-2.4 -5,-0.3 206,-0.4 0.564 124.2-102.4 -90.3 -3.6 31.3 23.7 11.6 123 124 A G T < 5 + 0 0 3 -3,-1.4 199,-3.2 -4,-0.3 -3,-0.2 0.554 64.5 153.5 100.2 7.0 32.7 27.2 11.7 124 125 A Y B < -S 321 0C 1 -5,-2.4 3,-0.3 197,-0.2 -1,-0.3 -0.475 45.0-118.4 -70.9 145.1 30.5 29.0 14.2 125 126 A A S S+ 0 0 3 195,-1.6 42,-0.5 1,-0.2 195,-0.2 -0.572 77.7 5.0 -89.2 146.8 32.4 31.8 15.8 126 127 A W + 0 0 89 -2,-0.2 41,-1.9 1,-0.2 2,-1.3 0.933 60.6 176.6 56.1 60.2 33.2 32.2 19.5 127 128 A V + 0 0 8 -3,-0.3 9,-1.7 39,-0.2 2,-0.2 -0.659 57.2 55.8 -94.0 82.1 32.0 29.0 21.0 128 129 A G S S- 0 0 11 -2,-1.3 24,-0.2 7,-0.2 10,-0.2 -0.853 83.5 -91.4 165.2 157.0 33.2 29.7 24.5 129 130 A G > - 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