==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 30-NOV-01 1KHO . COMPND 2 MOLECULE: ALPHA-TOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM PERFRINGENS; . AUTHOR N.JUSTIN,D.S.MOSS,R.W.TITBALL,A.K.BASAK . 740 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30766.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 538 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 105 14.2 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 45 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 265 35.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 2 0 0 2 0 2 0 2 2 0 0 0 2 1 3 0 0 0 2 0 0 0 0 0 0 0 2 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 7 0 0 2 2 3 3 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 . 0 0 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 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 1 A W 0 0 4 0, 0.0 2,-0.1 0, 0.0 152,-0.1 0.000 360.0 360.0 360.0 160.6 40.9 13.8 56.6 2 2 A D + 0 0 48 150,-0.4 9,-1.9 147,-0.1 2,-0.3 -0.465 360.0 163.8 -81.0 157.8 38.6 11.3 58.3 3 3 A G - 0 0 6 7,-0.2 2,-0.3 6,-0.2 6,-0.2 -0.957 26.4-130.9-163.8 159.7 36.9 12.1 61.6 4 4 A K B >> -A 8 0A 133 4,-2.7 3,-2.2 -2,-0.3 4,-0.7 -0.944 24.8-117.1-123.4 147.8 34.1 10.8 63.7 5 5 A A T 34 S+ 0 0 61 -2,-0.3 48,-0.1 1,-0.3 49,-0.1 0.745 109.5 65.9 -52.3 -27.1 31.1 12.6 65.3 6 6 A D T 34 S- 0 0 98 2,-0.1 -1,-0.3 47,-0.1 44,-0.1 0.362 123.1 -99.3 -77.9 6.5 32.3 11.7 68.9 7 7 A G T <4 S+ 0 0 4 -3,-2.2 2,-0.3 1,-0.3 -2,-0.2 0.851 87.2 113.6 81.4 33.0 35.3 13.9 68.4 8 8 A T B < +A 4 0A 67 -4,-0.7 -4,-2.7 42,-0.1 -1,-0.3 -0.846 37.2 66.8-127.0 168.5 37.9 11.2 67.5 9 9 A G S >> S- 0 0 5 -2,-0.3 4,-2.2 -6,-0.2 3,-0.8 -0.534 98.3 -41.4 112.5 178.2 39.8 10.4 64.3 10 10 A T H 3> S+ 0 0 0 1,-0.3 4,-2.4 2,-0.2 -7,-0.2 0.880 133.2 53.4 -46.6 -49.6 42.5 12.0 62.2 11 11 A H H 3> S+ 0 0 3 -9,-1.9 4,-2.0 1,-0.2 -1,-0.3 0.828 109.4 46.2 -58.0 -40.3 41.0 15.5 62.6 12 12 A A H <> S+ 0 0 6 -3,-0.8 4,-3.1 2,-0.2 5,-0.3 0.864 109.4 55.7 -73.3 -33.5 40.9 15.4 66.4 13 13 A M H X S+ 0 0 14 -4,-2.2 4,-3.2 1,-0.2 5,-0.3 0.952 109.2 48.3 -61.1 -45.7 44.4 14.1 66.5 14 14 A I H X S+ 0 0 4 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.928 114.7 43.4 -61.0 -47.1 45.4 17.1 64.5 15 15 A A H X S+ 0 0 1 -4,-2.0 4,-1.2 2,-0.2 -1,-0.2 0.902 116.1 47.5 -64.8 -44.6 43.6 19.6 66.7 16 16 A T H >X S+ 0 0 34 -4,-3.1 4,-1.8 2,-0.2 3,-0.9 0.968 112.4 48.5 -63.1 -51.1 44.7 17.9 69.9 17 17 A Q H 3X S+ 0 0 25 -4,-3.2 4,-3.5 -5,-0.3 5,-0.3 0.877 103.4 66.2 -56.6 -35.1 48.4 17.8 68.7 18 18 A G H 3X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.3 0.878 104.4 40.4 -54.6 -44.1 48.0 21.5 67.8 19 19 A V H < S+ 0 0 61 -4,-2.3 3,-0.6 2,-0.2 -2,-0.2 0.941 111.7 44.6 -64.3 -43.2 52.4 24.7 74.4 24 24 A N H 3< S+ 0 0 79 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.908 116.1 48.2 -66.1 -39.6 55.8 23.1 73.8 25 25 A D H 3< S+ 0 0 3 -4,-2.5 146,-2.8 -5,-0.2 147,-0.3 0.551 80.6 115.4 -77.9 -13.7 56.8 25.8 71.4 26 26 A L << - 0 0 2 -4,-1.1 2,-0.1 -3,-0.6 144,-0.0 -0.446 68.9-123.8 -63.7 122.3 55.7 28.8 73.5 27 27 A S > - 0 0 2 -2,-0.2 3,-2.1 1,-0.1 -1,-0.1 -0.444 14.0-122.3 -67.3 142.6 58.8 30.9 74.3 28 28 A S T 3 S+ 0 0 113 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.1 0.720 110.7 58.0 -56.1 -26.0 59.4 31.6 78.1 29 29 A N T 3 S+ 0 0 103 2,-0.0 -1,-0.3 3,-0.0 3,-0.1 0.323 76.2 122.2 -88.7 6.2 59.3 35.4 77.5 30 30 A E S < S- 0 0 19 -3,-2.1 5,-0.1 1,-0.1 -4,-0.0 -0.540 77.1 -93.0 -71.0 131.9 55.8 35.3 76.0 31 31 A P >> - 0 0 73 0, 0.0 4,-0.9 0, 0.0 3,-0.7 -0.018 30.3-118.1 -44.7 144.8 53.3 37.5 78.1 32 32 A E H >> S+ 0 0 152 1,-0.2 4,-1.7 2,-0.2 3,-1.0 0.900 110.4 65.1 -54.4 -42.4 51.4 35.8 80.9 33 33 A V H 3> S+ 0 0 56 1,-0.3 4,-2.1 2,-0.2 5,-0.2 0.855 95.1 58.3 -52.3 -37.8 48.1 36.6 79.2 34 34 A I H <> S+ 0 0 0 -3,-0.7 4,-1.4 1,-0.2 -1,-0.3 0.894 108.7 45.6 -60.7 -38.2 48.9 34.4 76.3 35 35 A R H < S+ 0 0 0 -4,-1.9 3,-0.6 1,-0.2 -2,-0.2 0.950 107.2 49.7 -64.9 -43.7 41.6 26.5 75.7 42 42 A K H >< S+ 0 0 61 -4,-2.3 3,-1.2 1,-0.3 -1,-0.2 0.802 104.8 57.6 -65.0 -30.7 43.0 23.3 77.3 43 43 A Q H 3< S+ 0 0 137 -4,-1.5 3,-0.3 1,-0.3 -1,-0.3 0.852 109.4 47.0 -67.0 -32.7 40.1 23.2 79.8 44 44 A N T XX S+ 0 0 26 -4,-1.3 4,-1.8 -3,-0.6 3,-0.7 0.009 72.7 126.7 -99.3 30.2 37.8 23.1 76.8 45 45 A M H <> + 0 0 34 -3,-1.2 4,-2.6 1,-0.2 -1,-0.2 0.823 67.0 60.2 -56.1 -38.5 39.6 20.4 74.9 46 46 A H H 3> S+ 0 0 112 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.885 107.4 45.6 -60.9 -38.9 36.5 18.2 74.4 47 47 A D H <> S+ 0 0 19 -3,-0.7 4,-3.0 2,-0.2 5,-0.2 0.896 109.5 54.0 -72.5 -36.5 34.8 21.0 72.5 48 48 A L H X S+ 0 0 1 -4,-1.8 4,-2.2 -7,-0.2 -2,-0.2 0.938 111.8 47.3 -60.3 -44.0 37.9 21.7 70.4 49 49 A Q H X S+ 0 0 46 -4,-2.6 4,-0.7 2,-0.2 -2,-0.2 0.912 111.7 48.2 -63.4 -43.8 37.8 18.0 69.5 50 50 A L H >X S+ 0 0 44 -4,-2.2 4,-2.3 1,-0.2 3,-0.9 0.923 112.9 49.4 -64.2 -42.5 34.0 17.9 68.7 51 51 A G H 3< S+ 0 0 0 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.888 102.6 61.2 -63.7 -39.5 34.4 21.0 66.5 52 52 A S H 3< S+ 0 0 0 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.666 118.2 27.9 -63.9 -19.8 37.3 19.6 64.6 53 53 A T H X< S+ 0 0 0 -3,-0.9 3,-1.7 -4,-0.7 4,-0.3 0.648 98.7 87.6-112.2 -23.4 35.2 16.6 63.3 54 54 A Y G >X S+ 0 0 81 -4,-2.3 3,-3.0 1,-0.3 4,-0.7 0.803 72.8 68.7 -48.3 -46.7 31.7 18.1 63.3 55 55 A P G 34 S+ 0 0 4 0, 0.0 3,-0.4 0, 0.0 -1,-0.3 0.755 94.8 59.1 -50.9 -24.2 31.6 19.7 59.8 56 56 A D G <4 S+ 0 0 34 -3,-1.7 -2,-0.2 1,-0.2 -51,-0.1 0.663 113.5 38.2 -77.4 -10.9 31.7 16.2 58.2 57 57 A Y T <4 S+ 0 0 107 -3,-3.0 2,-0.4 -4,-0.3 -1,-0.2 0.301 84.4 120.1-118.8 3.5 28.5 15.4 60.1 58 58 A D < - 0 0 27 -4,-0.7 2,-1.2 -3,-0.4 245,-0.0 -0.606 63.7-134.1 -74.3 121.7 26.6 18.7 59.8 59 59 A K + 0 0 191 -2,-0.4 245,-0.3 2,-0.1 2,-0.1 -0.662 55.9 148.0 -76.4 100.0 23.2 18.3 57.9 60 60 A N - 0 0 37 -2,-1.2 237,-0.4 2,-0.2 245,-0.1 -0.179 65.6 -85.4-117.0-155.3 23.8 21.4 55.7 61 61 A A S S+ 0 0 0 235,-0.2 235,-4.8 243,-0.2 2,-0.5 0.049 97.4 92.8-106.8 18.3 23.2 22.9 52.4 62 62 A Y > - 0 0 15 233,-0.2 3,-1.3 1,-0.1 -2,-0.2 -0.805 48.4-179.5-119.1 93.8 26.3 21.2 50.8 63 63 A D T 3 S+ 0 0 61 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.0 0.666 85.7 30.5 -62.3 -23.2 25.3 17.9 49.2 64 64 A L T 3 S- 0 0 99 0, 0.0 -1,-0.3 0, 0.0 -2,-0.0 0.055 109.4-109.8-126.6 25.2 28.8 17.0 48.0 65 65 A Y X + 0 0 114 -3,-1.3 3,-2.4 1,-0.1 4,-0.2 0.790 57.9 160.8 52.6 34.5 30.9 18.6 50.7 66 66 A Q G > + 0 0 66 1,-0.3 3,-1.7 2,-0.2 28,-0.3 0.859 67.1 61.6 -54.8 -34.5 32.1 21.2 48.2 67 67 A D G 3 S+ 0 0 2 1,-0.3 -1,-0.3 26,-0.2 30,-0.2 0.571 90.1 68.1 -72.1 -5.9 33.2 23.6 51.0 68 68 A H G < S+ 0 0 5 -3,-2.4 -1,-0.3 25,-0.1 2,-0.3 0.392 95.9 73.0 -89.9 3.1 35.7 21.0 52.3 69 69 A F < + 0 0 25 -3,-1.7 25,-2.3 23,-0.2 26,-0.2 -0.762 53.5 170.2-116.5 159.6 37.7 21.6 49.2 70 70 A W - 0 0 4 66,-1.4 69,-0.2 -2,-0.3 -3,-0.0 -0.802 25.1-146.5-169.4 127.3 39.9 24.4 47.9 71 71 A D >> - 0 0 32 -2,-0.2 3,-1.8 1,-0.1 4,-0.9 -0.896 12.2-156.9 -98.4 112.0 42.3 24.8 45.0 72 72 A P T 34 S+ 0 0 2 0, 0.0 -1,-0.1 0, 0.0 126,-0.1 0.596 89.0 60.8 -65.3 -12.1 45.1 27.1 46.3 73 73 A D T 34 S+ 0 0 40 1,-0.1 3,-0.2 2,-0.1 441,-0.0 0.408 99.4 54.3 -93.9 -4.0 46.0 28.1 42.7 74 74 A T T <4 S+ 0 0 73 -3,-1.8 2,-5.0 1,-0.1 3,-0.5 0.912 82.7 78.8 -89.9 -58.1 42.5 29.6 41.9 75 75 A D S < S+ 0 0 54 -4,-0.9 -1,-0.1 1,-0.2 -2,-0.1 0.106 115.8 15.3 -44.0 22.5 42.0 32.2 44.6 76 76 A N S S+ 0 0 103 -2,-5.0 -1,-0.2 -3,-0.2 -2,-0.0 0.056 70.3 129.3 161.6 75.1 44.3 34.6 42.8 77 77 A N S S- 0 0 64 -3,-0.5 -2,-0.1 2,-0.2 3,-0.1 0.224 80.0-114.5-110.3 -3.9 45.1 33.7 39.1 78 78 A F + 0 0 173 1,-0.3 2,-0.4 -4,-0.3 -3,-0.1 0.880 69.0 143.2 66.1 40.4 44.1 37.3 38.4 79 79 A T - 0 0 46 -5,-0.2 -1,-0.3 1,-0.0 -2,-0.2 -0.877 58.6-103.4-103.2 134.5 41.0 36.4 36.4 80 80 A K - 0 0 160 -2,-0.4 3,-0.1 586,-0.4 -1,-0.0 -0.299 40.0 -92.4 -62.8 150.1 38.2 39.0 37.2 81 81 A D - 0 0 69 1,-0.1 -1,-0.1 2,-0.1 2,-0.0 -0.365 48.9-102.2 -60.8 139.2 35.3 38.1 39.5 82 82 A S > - 0 0 41 1,-0.1 3,-1.3 -3,-0.1 4,-0.2 -0.355 23.9-125.2 -62.4 144.6 32.3 36.7 37.6 83 83 A K G > S+ 0 0 65 1,-0.2 3,-1.9 2,-0.2 4,-0.2 0.809 105.1 71.2 -62.9 -29.0 29.5 39.2 37.2 84 84 A W G >> S+ 0 0 32 1,-0.3 3,-1.8 2,-0.2 4,-1.7 0.741 79.1 76.6 -61.8 -21.3 27.0 36.8 38.8 85 85 A Y G <4 S+ 0 0 56 -3,-1.3 225,-0.8 1,-0.3 -1,-0.3 0.679 86.3 64.7 -58.5 -22.2 28.7 37.4 42.2 86 86 A L G <4 S+ 0 0 38 -3,-1.9 -1,-0.3 -4,-0.2 203,-0.2 0.666 114.6 25.2 -79.8 -14.0 26.8 40.7 42.3 87 87 A S T <4 S+ 0 0 38 -3,-1.8 204,-2.8 -4,-0.2 2,-0.3 0.467 120.1 52.0-123.3 -12.7 23.3 39.2 42.4 88 88 A Y B < S-b 291 0B 28 -4,-1.7 222,-0.3 202,-0.3 204,-0.2 -0.969 82.3-107.0-131.8 147.3 23.9 35.8 44.0 89 89 A S - 0 0 5 202,-2.3 220,-0.2 -2,-0.3 -2,-0.1 -0.282 36.3-128.6 -64.6 152.4 25.6 34.4 47.1 90 90 A I B -F 308 0C 22 218,-1.8 218,-0.7 -5,-0.1 -1,-0.1 -0.879 21.5-111.4-108.1 141.7 28.9 32.6 46.5 91 91 A P - 0 0 60 0, 0.0 2,-0.2 0, 0.0 216,-0.1 -0.224 32.0-110.1 -67.9 155.1 29.7 29.2 47.9 92 92 A D - 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