==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 23-AUG-06 2J3X . COMPND 2 MOLECULE: C2 TOXIN COMPONENT I; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR C.SCHLEBERGER,H.HOCHMANN,H.BARTH,K.AKTORIES,G.E.SCHULZ . 430 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21397.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 306 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 3.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 19.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 35 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 110 25.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 2 2 0 2 1 1 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 1 0 1 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 . 3 2 2 4 1 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 1 1 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 2 A P 0 0 191 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -75.9 -12.7 56.9 36.0 2 3 A I - 0 0 159 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.993 360.0 -96.3-151.6 135.6 -13.9 57.6 32.5 3 4 A I - 0 0 131 -2,-0.3 2,-0.7 1,-0.1 0, 0.0 -0.257 33.3-145.2 -64.8 132.4 -12.1 59.4 29.6 4 5 A K - 0 0 156 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.827 14.9-164.3 -99.8 109.4 -12.9 63.1 29.3 5 6 A E - 0 0 130 -2,-0.7 3,-0.1 1,-0.1 0, 0.0 -0.603 26.1-100.5 -90.9 158.0 -13.0 64.3 25.7 6 7 A P - 0 0 22 0, 0.0 2,-0.5 0, 0.0 91,-0.2 -0.281 42.3 -92.4 -67.9 158.2 -12.9 68.1 24.8 7 8 A I B +a 97 0A 4 89,-3.0 91,-2.7 2,-0.0 2,-0.2 -0.629 63.2 158.7 -63.6 119.7 -16.0 70.0 23.8 8 9 A D + 0 0 45 -2,-0.5 91,-0.1 89,-0.2 143,-0.1 -0.691 21.2 165.5-156.0 101.4 -16.0 69.6 20.0 9 10 A F > + 0 0 18 141,-0.6 3,-2.0 89,-0.4 143,-0.2 0.280 35.1 131.1 -97.1 9.4 -19.1 70.0 17.9 10 11 A I T 3 S+ 0 0 32 1,-0.3 141,-0.1 88,-0.2 89,-0.0 -0.469 83.6 4.4 -70.2 127.4 -17.2 70.1 14.6 11 12 A N T 3 S+ 0 0 160 1,-0.3 -1,-0.3 -2,-0.2 140,-0.1 0.571 106.7 116.8 73.7 13.8 -18.9 67.8 12.2 12 13 A K S < S- 0 0 96 -3,-2.0 -1,-0.3 1,-0.1 5,-0.1 -0.729 80.9 -76.7-102.7 160.8 -21.7 66.9 14.7 13 14 A P >> - 0 0 69 0, 0.0 4,-1.5 0, 0.0 3,-1.2 -0.262 36.1-131.2 -56.8 136.4 -25.4 67.7 14.1 14 15 A E H 3> S+ 0 0 33 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.847 105.7 63.2 -55.5 -35.0 -26.2 71.4 14.6 15 16 A S H 3> S+ 0 0 76 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.838 101.3 51.3 -61.0 -32.7 -29.1 70.3 16.8 16 17 A E H <> S+ 0 0 80 -3,-1.2 4,-1.9 2,-0.2 -1,-0.2 0.904 111.2 45.6 -72.8 -41.0 -26.7 68.7 19.3 17 18 A A H X S+ 0 0 0 -4,-1.5 4,-2.8 2,-0.2 -2,-0.2 0.919 113.7 52.5 -61.7 -41.6 -24.5 71.9 19.5 18 19 A K H X S+ 0 0 58 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.934 109.9 45.2 -64.2 -44.0 -27.7 73.9 19.9 19 20 A E H X S+ 0 0 124 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.874 113.1 51.0 -72.3 -30.9 -29.2 71.9 22.7 20 21 A W H X S+ 0 0 37 -4,-1.9 4,-2.8 2,-0.2 -1,-0.2 0.941 110.0 51.8 -62.5 -49.1 -25.8 71.9 24.5 21 22 A G H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.923 110.0 47.3 -54.0 -49.4 -25.6 75.7 24.1 22 23 A K H X S+ 0 0 96 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.905 113.3 48.2 -59.7 -42.0 -29.1 76.1 25.6 23 24 A E H X S+ 0 0 67 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.902 114.0 46.9 -65.6 -40.1 -28.2 73.8 28.6 24 25 A E H X S+ 0 0 17 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.889 111.1 50.5 -75.1 -39.5 -25.0 75.6 29.2 25 26 A E H X S+ 0 0 23 -4,-2.6 4,-2.9 -5,-0.2 -1,-0.2 0.901 110.6 51.1 -57.6 -42.0 -26.6 79.1 28.9 26 27 A K H X S+ 0 0 126 -4,-2.2 4,-1.3 -5,-0.2 -2,-0.2 0.936 111.5 47.0 -62.4 -48.0 -29.2 77.9 31.4 27 28 A R H < S+ 0 0 129 -4,-2.4 3,-0.3 1,-0.2 4,-0.3 0.915 113.3 49.0 -59.6 -45.3 -26.5 76.7 33.8 28 29 A W H >< S+ 0 0 0 -4,-2.5 3,-2.3 1,-0.2 -2,-0.2 0.929 106.4 55.5 -60.4 -48.1 -24.6 80.0 33.4 29 30 A F H >< S+ 0 0 39 -4,-2.9 3,-1.6 1,-0.3 -1,-0.2 0.764 93.3 70.1 -64.1 -22.3 -27.6 82.1 34.0 30 31 A T T 3< S+ 0 0 113 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.704 101.5 47.9 -63.5 -15.3 -28.2 80.4 37.4 31 32 A K T < S+ 0 0 93 -3,-2.3 2,-0.3 -4,-0.3 -1,-0.3 0.404 99.8 89.0-103.7 -0.6 -25.1 82.2 38.6 32 33 A L < - 0 0 18 -3,-1.6 2,-0.1 -4,-0.2 55,-0.0 -0.720 66.2-132.8-106.3 154.7 -26.0 85.7 37.3 33 34 A N > - 0 0 74 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.433 41.3 -96.1 -90.2 169.3 -27.8 88.7 38.7 34 35 A N H > S+ 0 0 119 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.877 122.9 50.2 -57.2 -45.7 -30.5 90.5 36.6 35 36 A L H > S+ 0 0 84 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.915 111.3 49.1 -63.0 -41.0 -28.2 93.2 35.3 36 37 A E H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.906 112.2 48.9 -60.4 -45.5 -25.6 90.7 34.2 37 38 A E H X S+ 0 0 57 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.917 110.7 49.6 -59.7 -43.5 -28.3 88.7 32.5 38 39 A V H X S+ 0 0 59 -4,-2.6 4,-1.6 2,-0.2 -2,-0.2 0.950 113.2 47.9 -61.7 -43.9 -29.6 91.8 30.7 39 40 A A H < S+ 0 0 0 -4,-2.7 4,-0.4 1,-0.2 -2,-0.2 0.916 116.4 41.7 -64.2 -44.9 -26.1 92.7 29.6 40 41 A V H >< S+ 0 0 4 -4,-2.7 3,-1.5 1,-0.2 -1,-0.2 0.901 110.8 56.7 -69.6 -41.7 -25.3 89.2 28.3 41 42 A N H >< S+ 0 0 68 -4,-3.0 3,-1.8 1,-0.3 -1,-0.2 0.802 96.6 63.5 -59.4 -33.7 -28.8 88.7 26.7 42 43 A Q G >< S+ 0 0 77 -4,-1.6 3,-2.0 1,-0.3 -1,-0.3 0.750 84.3 75.8 -65.3 -21.8 -28.3 91.8 24.6 43 44 A L G < S+ 0 0 9 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.586 75.9 80.5 -66.5 -6.3 -25.3 90.0 22.9 44 45 A K G < S+ 0 0 143 -3,-1.8 2,-0.7 -4,-0.1 -1,-0.3 0.722 78.9 76.1 -65.1 -26.6 -28.1 88.1 21.1 45 46 A N S <> S- 0 0 93 -3,-2.0 4,-2.4 -4,-0.1 5,-0.2 -0.831 76.9-150.8 -93.2 113.8 -28.4 91.1 18.8 46 47 A K H > S+ 0 0 135 -2,-0.7 4,-2.5 1,-0.2 5,-0.2 0.845 95.6 55.3 -55.1 -41.8 -25.4 91.1 16.3 47 48 A E H > S+ 0 0 165 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.951 111.2 43.8 -51.5 -56.0 -25.4 94.9 16.0 48 49 A Y H > S+ 0 0 17 2,-0.2 4,-3.0 -6,-0.2 5,-0.3 0.859 111.1 54.5 -61.3 -40.9 -25.1 95.3 19.8 49 50 A K H X S+ 0 0 38 -4,-2.4 4,-2.4 -7,-0.2 -1,-0.2 0.925 110.8 45.7 -61.0 -42.9 -22.4 92.6 20.1 50 51 A T H X S+ 0 0 83 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.939 114.9 48.5 -61.3 -45.0 -20.4 94.4 17.4 51 52 A K H X S+ 0 0 92 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.908 113.9 44.1 -62.1 -49.5 -20.9 97.7 19.3 52 53 A I H X S+ 0 0 0 -4,-3.0 4,-2.8 2,-0.2 -1,-0.2 0.888 112.3 53.0 -66.7 -38.3 -20.0 96.3 22.7 53 54 A D H X S+ 0 0 16 -4,-2.4 4,-1.3 -5,-0.3 -2,-0.2 0.938 112.2 45.2 -62.0 -46.1 -16.9 94.5 21.4 54 55 A N H X S+ 0 0 92 -4,-2.5 4,-2.7 1,-0.2 352,-0.3 0.916 113.2 50.3 -62.9 -41.7 -15.7 97.7 19.8 55 56 A F H X S+ 0 0 20 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.892 105.8 56.0 -61.5 -42.7 -16.5 99.6 22.9 56 57 A S H < S+ 0 0 0 -4,-2.8 4,-0.5 1,-0.2 -1,-0.2 0.816 111.6 44.5 -62.7 -28.4 -14.6 97.1 25.0 57 58 A T H >X S+ 0 0 14 -4,-1.3 3,-1.1 -3,-0.3 4,-0.5 0.915 108.6 57.2 -75.9 -49.1 -11.5 97.7 22.8 58 59 A D H >< S+ 0 0 17 -4,-2.7 3,-1.4 1,-0.2 350,-0.4 0.875 101.8 55.7 -48.8 -45.6 -11.9 101.5 22.9 59 60 A I G >< S+ 0 0 5 -4,-2.1 3,-1.1 1,-0.3 -1,-0.2 0.743 96.1 63.0 -66.6 -22.5 -11.7 101.7 26.7 60 61 A L G <4 S+ 0 0 14 -3,-1.1 162,-0.4 -4,-0.5 -1,-0.3 0.690 110.8 42.1 -68.1 -21.0 -8.3 99.9 26.8 61 62 A F G << S+ 0 0 0 -3,-1.4 2,-0.3 -4,-0.5 -1,-0.2 -0.185 97.9 91.3-122.5 34.0 -7.0 102.9 24.9 62 63 A S S < S- 0 0 0 -3,-1.1 291,-0.2 345,-0.2 347,-0.1 -0.943 84.6 -95.5-124.3 150.4 -8.8 105.7 26.7 63 64 A S > - 0 0 4 345,-0.5 4,-2.3 -2,-0.3 3,-0.2 -0.275 25.7-119.6 -64.8 154.3 -7.4 107.6 29.7 64 65 A L H > S+ 0 0 64 289,-0.3 4,-2.6 158,-0.3 5,-0.2 0.874 118.0 58.2 -60.0 -35.0 -8.3 106.5 33.3 65 66 A T H > S+ 0 0 69 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.935 105.8 47.2 -55.3 -45.9 -9.7 110.1 33.6 66 67 A A H > S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.889 111.3 51.4 -68.3 -37.2 -12.1 109.4 30.7 67 68 A I H X S+ 0 0 19 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.945 109.6 49.6 -63.5 -44.6 -13.1 106.0 32.2 68 69 A E H X S+ 0 0 108 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.896 108.1 54.0 -63.1 -40.7 -13.9 107.7 35.6 69 70 A I H X S+ 0 0 49 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.933 109.2 48.6 -56.2 -47.7 -16.0 110.3 33.8 70 71 A M H <>S+ 0 0 11 -4,-2.1 5,-2.8 2,-0.2 -2,-0.2 0.889 110.7 49.8 -61.6 -40.7 -18.0 107.6 32.1 71 72 A K H ><5S+ 0 0 95 -4,-2.4 3,-1.8 1,-0.2 -2,-0.2 0.943 112.3 46.7 -62.7 -46.4 -18.6 105.7 35.4 72 73 A E H 3<5S+ 0 0 162 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.799 110.5 54.9 -69.6 -26.1 -19.8 108.9 37.2 73 74 A D T 3<5S- 0 0 75 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.310 114.7-120.2 -78.1 4.7 -22.0 109.6 34.2 74 75 A E T < 5 - 0 0 123 -3,-1.8 2,-0.4 1,-0.2 -3,-0.2 0.908 37.0-164.5 56.0 43.2 -23.5 106.1 34.6 75 76 A N >< - 0 0 44 -5,-2.8 4,-2.3 1,-0.2 -1,-0.2 -0.483 11.1-159.4 -65.4 118.3 -22.4 105.1 31.1 76 77 A Q H > S+ 0 0 98 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.801 88.1 59.0 -73.2 -31.8 -24.3 101.9 30.2 77 78 A N H > S+ 0 0 46 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.955 110.9 42.3 -61.1 -44.6 -21.9 100.8 27.5 78 79 A L H > S+ 0 0 3 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.918 115.0 49.0 -69.3 -45.5 -19.1 100.7 30.2 79 80 A F H X S+ 0 0 30 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.888 109.9 53.1 -59.0 -38.3 -21.3 99.1 32.8 80 81 A D H X S+ 0 0 12 -4,-2.6 4,-2.3 2,-0.2 5,-0.2 0.932 109.1 48.2 -64.1 -45.5 -22.4 96.5 30.3 81 82 A V H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.937 113.4 48.4 -56.0 -47.6 -18.8 95.6 29.4 82 83 A E H X S+ 0 0 57 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.906 111.3 50.3 -62.3 -39.7 -18.0 95.3 33.2 83 84 A R H X S+ 0 0 46 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.855 109.8 49.6 -66.1 -37.5 -21.1 93.1 33.7 84 85 A I H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.917 111.4 50.0 -65.6 -45.7 -20.2 90.8 30.9 85 86 A R H X S+ 0 0 69 -4,-2.5 4,-1.5 -5,-0.2 -2,-0.2 0.921 112.1 48.0 -57.3 -45.0 -16.7 90.5 32.4 86 87 A E H X S+ 0 0 87 -4,-2.4 4,-0.7 2,-0.2 -2,-0.2 0.890 109.6 52.0 -65.1 -39.9 -18.2 89.7 35.7 87 88 A A H >< S+ 0 0 0 -4,-2.4 3,-0.9 1,-0.2 4,-0.2 0.914 108.7 52.0 -63.0 -39.0 -20.6 87.1 34.3 88 89 A L H >< S+ 0 0 0 -4,-2.5 3,-1.5 1,-0.2 85,-0.7 0.866 101.3 60.0 -66.1 -35.6 -17.6 85.4 32.6 89 90 A L H 3< S+ 0 0 108 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.730 99.0 60.7 -63.1 -22.0 -15.6 85.2 35.9 90 91 A K T << S+ 0 0 77 -3,-0.9 2,-0.4 -4,-0.7 -1,-0.3 0.504 100.5 58.4 -84.8 -4.7 -18.4 83.1 37.4 91 92 A N < - 0 0 7 -3,-1.5 82,-2.3 -4,-0.2 2,-0.4 -0.965 61.6-177.8-139.9 115.5 -18.1 80.3 34.9 92 93 A T B -I 172 0B 76 -2,-0.4 80,-0.2 80,-0.3 79,-0.2 -0.936 31.2-106.0-123.1 143.7 -15.1 78.1 34.1 93 94 A L - 0 0 4 78,-2.6 77,-2.6 -2,-0.4 3,-0.1 -0.301 18.9-169.0 -63.0 136.7 -14.5 75.2 31.6 94 95 A D S S+ 0 0 129 75,-0.2 2,-0.3 76,-0.1 -1,-0.1 0.504 79.4 28.7-100.9 -2.7 -14.4 71.7 33.0 95 96 A R S S- 0 0 78 73,-0.1 75,-0.2 72,-0.0 -1,-0.1 -0.946 95.2 -94.1-142.8 160.7 -13.0 70.4 29.7 96 97 A D - 0 0 36 -2,-0.3 -89,-3.0 73,-0.1 2,-0.4 -0.305 40.1-144.9 -66.9 162.6 -10.9 71.8 26.8 97 98 A A E -aB 7 167A 0 70,-2.0 70,-3.1 -91,-0.2 2,-0.4 -1.000 7.8-157.7-136.8 136.1 -13.0 73.3 23.9 98 99 A I E + B 0 166A 21 -91,-2.7 -89,-0.4 -2,-0.4 2,-0.3 -0.919 37.0 108.8-112.0 138.4 -12.1 73.2 20.3 99 100 A G E - B 0 165A 0 66,-1.9 66,-2.3 -2,-0.4 2,-0.5 -0.945 63.1 -62.3 178.8-162.0 -13.6 75.7 17.8 100 101 A Y E -CB 149 164A 23 49,-2.3 49,-3.0 -2,-0.3 64,-0.3 -0.914 39.1-142.7-115.7 122.2 -13.0 78.7 15.5 101 102 A V E -CB 148 163A 8 62,-2.2 2,-2.0 -2,-0.5 62,-0.5 -0.546 27.1-109.0 -85.8 150.6 -11.9 82.0 16.8 102 103 A N + 0 0 53 45,-1.3 2,-0.5 -2,-0.2 -1,-0.1 -0.489 64.5 137.3 -81.5 74.2 -13.2 85.2 15.3 103 104 A F - 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