==== 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 21-JAN-09 3FY3 . COMPND 2 MOLECULE: HEMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PROTEUS MIRABILIS; . AUTHOR T.M.WEAVER,J.R.THOMPSON,L.J.BAILEY,G.T.WAWRZYN,J.M.HOCKING,D . 234 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10111.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 85 36.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 12.8 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 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 36 15.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 4 5 1 4 3 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 . 0 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 1 0 0 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 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 30 A N 0 0 169 0, 0.0 3,-0.0 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0 81.9 20.1 -29.3 -2.7 2 31 A G + 0 0 29 1,-0.1 2,-0.6 40,-0.1 41,-0.2 0.865 360.0 51.7 -62.4 -41.5 17.6 -26.4 -3.1 3 32 A I + 0 0 4 39,-0.3 39,-0.2 37,-0.0 -1,-0.1 -0.909 67.6 177.9-101.2 125.0 17.3 -27.2 -6.8 4 33 A V E -A 41 0A 47 37,-2.9 36,-2.3 -2,-0.6 37,-1.9 -0.975 21.5-139.5-128.2 109.8 16.5 -30.8 -7.7 5 34 A P E -A 39 0A 42 0, 0.0 34,-0.3 0, 0.0 6,-0.1 -0.441 22.9-103.0 -72.6 155.8 16.1 -31.5 -11.5 6 35 A D - 0 0 36 32,-2.6 32,-0.1 4,-0.1 5,-0.0 -0.308 27.0-125.9 -64.9 154.5 13.5 -33.8 -12.9 7 36 A A S S+ 0 0 107 3,-0.1 -1,-0.1 2,-0.0 32,-0.0 0.649 82.6 86.6 -74.4 -20.5 14.9 -37.2 -14.0 8 37 A G S > S- 0 0 33 1,-0.1 3,-2.2 2,-0.0 30,-0.1 0.064 102.0 -76.8 -80.8-171.6 13.5 -36.8 -17.5 9 38 A H T 3 S+ 0 0 185 1,-0.3 -1,-0.1 28,-0.0 -2,-0.0 0.567 126.9 54.6 -69.3 -10.9 14.8 -35.2 -20.7 10 39 A Q T 3 S+ 0 0 67 17,-0.1 28,-2.2 2,-0.1 -1,-0.3 0.348 82.9 109.2-100.0 10.7 14.1 -31.6 -19.5 11 40 A G < - 0 0 21 -3,-2.2 28,-0.1 26,-0.2 2,-0.1 -0.686 59.7-147.8 -90.1 119.5 16.1 -32.1 -16.3 12 41 A P - 0 0 6 0, 0.0 2,-0.4 0, 0.0 14,-0.2 -0.382 24.4 -97.5 -78.4 166.6 19.3 -30.1 -16.3 13 42 A D E -H 25 0B 95 12,-1.2 12,-2.8 -2,-0.1 2,-0.4 -0.715 43.4-168.2 -80.4 131.3 22.5 -31.0 -14.6 14 43 A V E +H 24 0B 23 -2,-0.4 2,-0.3 10,-0.2 10,-0.2 -0.984 9.7 172.5-126.4 128.3 22.7 -29.2 -11.3 15 44 A S E -H 23 0B 52 8,-2.3 8,-3.2 -2,-0.4 2,-0.3 -0.971 24.5-133.6-134.9 149.4 25.9 -29.0 -9.2 16 45 A A E -H 22 0B 66 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.812 24.2-176.3-101.6 148.6 26.9 -27.1 -6.1 17 46 A V E >> -H 21 0B 45 4,-2.4 3,-1.3 -2,-0.3 4,-0.8 -0.860 47.9 -20.4-130.7 165.7 30.2 -25.3 -5.8 18 47 A N T 34 S+ 0 0 144 -2,-0.3 2,-0.8 1,-0.3 45,-0.1 0.073 128.6 2.1 43.0-127.5 32.0 -23.4 -3.1 19 48 A G T 34 S- 0 0 63 1,-0.1 -1,-0.3 28,-0.1 -3,-0.0 -0.256 126.7 -64.3 -91.6 45.5 29.8 -22.2 -0.3 20 49 A G T <4 S+ 0 0 44 -3,-1.3 -2,-0.2 -2,-0.8 25,-0.2 0.445 83.1 150.2 96.2 -4.9 26.5 -23.7 -1.6 21 50 A T E < -H 17 0B 11 -4,-0.8 -4,-2.4 41,-0.1 2,-0.4 -0.476 39.1-139.9 -62.5 129.9 26.0 -21.8 -4.9 22 51 A Q E -Hi 16 49B 21 26,-1.9 28,-2.5 -6,-0.2 2,-0.5 -0.795 11.1-156.3 -99.7 140.6 24.2 -24.0 -7.3 23 52 A V E -Hi 15 50B 7 -8,-3.2 -8,-2.3 -2,-0.4 2,-0.6 -0.974 4.4-158.4-117.8 126.7 25.1 -24.0 -11.0 24 53 A I E -Hi 14 51B 0 26,-3.3 28,-3.1 -2,-0.5 2,-1.4 -0.913 8.5-156.3-111.3 113.4 22.6 -25.1 -13.5 25 54 A N E -H 13 0B 37 -12,-2.8 -12,-1.2 -2,-0.6 28,-0.1 -0.765 31.8-141.1 -86.1 91.4 23.8 -26.4 -16.9 26 55 A I - 0 0 0 -2,-1.4 45,-0.2 26,-0.4 -15,-0.1 -0.052 18.2 -97.9 -56.7 152.7 20.5 -25.6 -18.7 27 56 A V - 0 0 16 -17,-0.2 -1,-0.1 1,-0.2 -17,-0.1 -0.282 51.6 -76.1 -70.7 156.9 19.2 -28.0 -21.3 28 57 A T - 0 0 61 1,-0.1 8,-0.3 7,-0.1 -1,-0.2 -0.296 55.0-115.9 -50.6 126.5 19.8 -27.5 -25.1 29 58 A P - 0 0 19 0, 0.0 6,-0.3 0, 0.0 44,-0.1 -0.374 27.7-126.1 -64.1 149.5 17.4 -24.8 -26.3 30 59 A N > - 0 0 50 4,-2.7 3,-2.0 -2,-0.1 109,-0.0 -0.096 41.3 -78.7 -83.0-170.9 14.8 -25.8 -28.8 31 60 A N T 3 S+ 0 0 170 1,-0.3 -1,-0.0 2,-0.2 0, 0.0 0.753 131.9 56.7 -71.9 -15.5 14.2 -24.2 -32.2 32 61 A E T 3 S- 0 0 87 2,-0.2 -1,-0.3 47,-0.0 3,-0.1 0.459 120.8-109.0 -89.7 1.4 12.3 -21.3 -30.7 33 62 A G S < S+ 0 0 1 -3,-2.0 45,-3.1 1,-0.3 46,-1.6 0.601 73.6 140.2 83.7 16.4 15.4 -20.6 -28.5 34 63 A I E - b 0 79A 5 44,-0.2 -4,-2.7 43,-0.2 2,-0.8 -0.797 42.8-156.4 -98.1 125.1 13.7 -21.8 -25.3 35 64 A S E - b 0 80A 0 44,-2.8 46,-2.6 -2,-0.5 2,-0.8 -0.916 16.6-162.0 -95.5 107.1 15.6 -23.9 -22.8 36 65 A H E - b 0 81A 23 -2,-0.8 2,-0.4 -8,-0.3 46,-0.2 -0.842 10.2-175.3 -99.6 108.0 12.8 -25.7 -21.0 37 66 A N E - b 0 82A 0 44,-3.4 46,-3.1 -2,-0.8 2,-0.4 -0.908 7.9-157.5-112.0 127.3 14.1 -27.0 -17.7 38 67 A Q E - b 0 83A 44 -28,-2.2 -32,-2.6 -2,-0.4 2,-0.3 -0.905 10.7-170.2-110.6 141.8 12.0 -29.2 -15.4 39 68 A Y E -Ab 5 84A 0 44,-2.5 46,-2.8 -2,-0.4 47,-0.6 -0.952 33.4-157.6-132.6 141.9 12.5 -29.6 -11.6 40 69 A Q E S+ 0 0 75 -36,-2.3 48,-0.4 -2,-0.3 2,-0.3 0.758 98.6 14.0 -77.3 -31.1 11.2 -31.7 -8.7 41 70 A D E -A 4 0A 48 -37,-1.9 -37,-2.9 -3,-0.1 2,-0.4 -0.993 64.1-177.1-142.9 137.9 12.4 -28.9 -6.4 42 71 A F + 0 0 1 -2,-0.3 49,-0.4 47,-0.3 2,-0.3 -0.897 24.5 139.5-139.9 109.9 13.4 -25.3 -7.1 43 72 A N - 0 0 36 -2,-0.4 2,-0.4 47,-0.2 49,-0.2 -0.988 31.3-153.1-145.6 145.7 14.6 -23.2 -4.3 44 73 A V B -o 92 0C 7 47,-2.5 49,-3.0 -2,-0.3 2,-0.1 -0.969 11.0-165.2-125.8 133.7 17.4 -20.6 -4.1 45 74 A G > - 0 0 33 -2,-0.4 3,-2.1 3,-0.2 50,-0.1 -0.422 45.9 -76.8-103.5-171.6 19.3 -19.7 -0.9 46 75 A K T 3 S+ 0 0 191 1,-0.3 49,-0.4 48,-0.2 3,-0.1 0.794 125.4 63.4 -58.8 -31.7 21.6 -16.8 0.0 47 76 A P T 3 S- 0 0 53 0, 0.0 -1,-0.3 0, 0.0 -26,-0.1 0.657 102.3-146.8 -66.2 -13.4 24.5 -18.4 -1.9 48 77 A G < - 0 0 5 -3,-2.1 -26,-1.9 -27,-0.1 2,-0.3 -0.065 2.5 -95.5 79.5-179.4 22.4 -17.9 -5.1 49 78 A A E -ij 22 96B 1 46,-2.1 48,-2.7 -28,-0.2 2,-0.4 -0.997 22.5-152.4-143.5 141.9 22.1 -19.9 -8.3 50 79 A V E -ij 23 97B 0 -28,-2.5 -26,-3.3 -2,-0.3 2,-0.6 -0.970 4.9-152.3-121.4 124.3 23.8 -19.5 -11.7 51 80 A F E -ij 24 98B 1 46,-3.3 48,-2.9 -2,-0.4 2,-1.1 -0.880 21.0-134.7 -95.5 119.9 22.3 -20.6 -15.0 52 81 A N E + j 0 99B 5 -28,-3.1 -26,-0.4 -2,-0.6 48,-0.1 -0.660 44.1 151.8 -82.8 98.6 25.0 -21.4 -17.4 53 82 A N E + j 0 100B 0 46,-2.8 48,-2.0 -2,-1.1 2,-0.4 -0.169 34.3 131.0-114.6 37.0 24.0 -19.7 -20.7 54 83 A A - 0 0 1 46,-0.3 15,-2.7 13,-0.2 18,-0.2 -0.726 44.4-173.9-103.8 136.3 27.6 -19.2 -21.9 55 84 A L S S+ 0 0 73 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 0.590 84.5 38.3 -90.3 -19.4 29.2 -20.0 -25.2 56 85 A E S S- 0 0 157 11,-0.1 -1,-0.2 10,-0.0 13,-0.1 -0.980 91.6-103.0-129.6 152.5 32.7 -19.1 -23.8 57 86 A A + 0 0 54 -2,-0.3 2,-0.3 11,-0.1 10,-0.2 -0.240 57.4 126.2 -67.6 153.5 34.3 -19.6 -20.4 58 87 A G E -U 66 0D 22 8,-2.2 8,-2.9 6,-0.1 2,-0.5 -0.968 56.7 -52.9 179.9-164.4 34.5 -16.7 -18.0 59 88 A Q E -U 65 0D 133 -2,-0.3 2,-0.2 6,-0.2 6,-0.2 -0.814 40.8-157.6 -98.3 120.7 33.8 -15.3 -14.5 60 89 A S E > -U 64 0D 10 4,-2.3 4,-0.7 -2,-0.5 39,-0.1 -0.653 20.7-128.0 -85.5 157.8 30.4 -15.5 -13.1 61 90 A Q T 4 S+ 0 0 144 -2,-0.2 -1,-0.1 1,-0.1 4,-0.1 0.918 103.8 28.3 -64.7 -42.9 29.3 -13.1 -10.3 62 91 A L T 4 S+ 0 0 49 1,-0.1 -1,-0.1 2,-0.1 -41,-0.1 0.694 129.9 30.9 -97.7 -21.3 28.0 -15.7 -7.9 63 92 A A T 4 S- 0 0 7 1,-0.3 -1,-0.1 -45,-0.1 -2,-0.1 0.230 91.3-130.5-128.4 11.5 30.1 -18.9 -8.7 64 93 A G E < +U 60 0D 27 -4,-0.7 -4,-2.3 2,-0.0 -1,-0.3 -0.294 69.3 8.9 69.3-152.7 33.5 -17.8 -9.9 65 94 A H E +U 59 0D 104 -6,-0.2 2,-0.3 -4,-0.1 -6,-0.2 -0.423 67.3 179.8 -71.1 130.2 35.0 -19.3 -13.0 66 95 A L E -U 58 0D 21 -8,-2.9 -8,-2.2 -2,-0.2 2,-0.1 -0.955 22.2-132.1-127.3 144.2 32.8 -21.4 -15.3 67 96 A N - 0 0 116 -2,-0.3 -13,-0.2 -10,-0.2 -11,-0.1 -0.390 46.4 -78.0 -76.4 168.8 33.4 -23.2 -18.5 68 97 A A - 0 0 40 -13,-0.2 2,-1.0 -2,-0.1 -13,-0.2 -0.223 45.1-107.1 -60.4 154.3 30.9 -22.8 -21.4 69 98 A N > - 0 0 4 -15,-2.7 3,-2.2 1,-0.1 -1,-0.1 -0.837 27.8-158.9 -87.4 105.6 27.7 -24.8 -21.4 70 99 A S T 3 S+ 0 0 112 -2,-1.0 -1,-0.1 1,-0.3 -15,-0.0 0.519 84.6 73.9 -64.0 -9.5 28.5 -27.5 -24.0 71 100 A N T 3 S+ 0 0 55 -45,-0.2 2,-1.8 1,-0.2 -1,-0.3 0.548 72.2 92.0 -77.7 -12.8 24.7 -28.0 -24.5 72 101 A L S < S- 0 0 9 -3,-2.2 2,-9.9 -18,-0.2 -1,-0.2 -0.614 75.9-150.4 -88.3 75.5 24.5 -24.8 -26.3 73 102 A N S S- 0 0 136 -2,-1.8 -1,-0.1 1,-0.3 -2,-0.1 0.041 73.3 -62.3 -33.5 46.2 25.0 -26.2 -29.8 74 103 A G S S+ 0 0 61 -2,-9.9 2,-0.4 1,-0.1 -1,-0.3 0.470 125.4 89.8 77.6 -0.6 26.6 -22.8 -30.4 75 104 A Q - 0 0 112 -21,-0.1 -2,-0.1 -46,-0.1 -1,-0.1 -0.989 68.8-139.3-129.2 125.4 23.4 -20.8 -29.7 76 105 A A - 0 0 13 -2,-0.4 2,-0.1 1,-0.1 -23,-0.1 -0.314 35.1 -88.9 -76.6 162.1 22.5 -19.5 -26.2 77 106 A A - 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