==== 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 2J3V . 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) . 21459.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 304 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 19.8 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 . 34 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 25.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.6 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 1 0 0 0 1 3 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 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 0 PARALLEL BRIDGES PER LADDER . 3 2 1 3 1 0 1 1 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 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 2 A P 0 0 186 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 170.6 -11.8 56.0 35.3 2 3 A I - 0 0 162 1,-0.1 2,-0.1 2,-0.0 0, 0.0 0.947 360.0-114.4 55.7 97.9 -14.2 56.8 32.5 3 4 A I - 0 0 141 1,-0.1 2,-0.4 0, 0.0 -1,-0.1 -0.348 28.5-138.6 -57.1 128.1 -12.2 58.7 29.8 4 5 A K - 0 0 127 -2,-0.1 -1,-0.1 -3,-0.0 -2,-0.0 -0.717 11.6-146.9 -98.4 134.4 -13.5 62.3 29.4 5 6 A E - 0 0 135 -2,-0.4 3,-0.1 1,-0.1 -1,-0.0 -0.750 18.9-111.9-100.0 149.5 -13.8 63.8 26.0 6 7 A P - 0 0 29 0, 0.0 2,-0.6 0, 0.0 91,-0.2 -0.324 44.4 -89.7 -64.0 161.3 -13.3 67.5 25.1 7 8 A I B +a 97 0A 18 89,-2.9 91,-2.7 2,-0.0 2,-0.3 -0.690 65.5 157.8 -69.6 113.4 -16.2 69.6 24.0 8 9 A D + 0 0 45 -2,-0.6 91,-0.1 89,-0.2 143,-0.1 -0.782 19.7 163.0-150.7 104.5 -16.1 69.0 20.2 9 10 A F > + 0 0 19 141,-0.6 3,-1.9 89,-0.4 2,-0.2 0.289 33.6 130.4-103.2 3.5 -19.1 69.5 18.0 10 11 A I T 3 S+ 0 0 35 1,-0.3 141,-0.1 141,-0.2 89,-0.0 -0.467 84.9 4.2 -63.2 124.4 -17.2 69.7 14.7 11 12 A N T 3 S+ 0 0 158 1,-0.3 -1,-0.3 -2,-0.2 140,-0.1 0.614 106.8 114.6 72.1 17.3 -18.9 67.2 12.3 12 13 A K S < S- 0 0 100 -3,-1.9 -1,-0.3 1,-0.1 5,-0.1 -0.733 81.9 -74.1-107.2 156.3 -21.7 66.3 14.7 13 14 A P >> - 0 0 69 0, 0.0 4,-1.4 0, 0.0 3,-1.1 -0.302 35.5-130.0 -51.8 136.2 -25.4 67.2 14.1 14 15 A E H 3> S+ 0 0 35 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.831 107.8 63.1 -54.9 -34.1 -26.2 70.9 14.6 15 16 A S H 3> S+ 0 0 74 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.838 100.3 51.9 -66.4 -30.5 -29.1 69.8 16.9 16 17 A E H <> S+ 0 0 77 -3,-1.1 4,-1.8 2,-0.2 -1,-0.2 0.918 111.8 44.5 -71.8 -42.1 -26.6 68.2 19.3 17 18 A A H X S+ 0 0 0 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.910 113.8 52.0 -67.1 -37.1 -24.5 71.4 19.6 18 19 A K H X S+ 0 0 61 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.951 110.6 45.8 -67.3 -44.4 -27.7 73.5 19.9 19 20 A E H X S+ 0 0 125 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.872 111.9 51.2 -71.9 -34.7 -29.2 71.5 22.7 20 21 A W H X S+ 0 0 48 -4,-1.8 4,-2.8 2,-0.2 -1,-0.2 0.948 111.3 51.8 -57.4 -45.8 -25.8 71.4 24.6 21 22 A G H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.897 108.3 47.2 -57.3 -53.0 -25.8 75.2 24.1 22 23 A K H X S+ 0 0 91 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.909 115.4 47.6 -56.3 -45.4 -29.3 75.8 25.5 23 24 A E H X S+ 0 0 69 -4,-1.9 4,-2.4 -5,-0.2 -2,-0.2 0.909 112.5 47.4 -63.1 -48.9 -28.5 73.6 28.5 24 25 A E H X S+ 0 0 15 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.884 110.8 52.8 -59.6 -40.7 -25.1 75.3 29.1 25 26 A E H X S+ 0 0 25 -4,-2.7 4,-2.7 -5,-0.2 -2,-0.2 0.921 109.8 49.2 -60.3 -40.0 -26.8 78.7 28.9 26 27 A K H X S+ 0 0 125 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.933 111.4 47.4 -67.6 -46.6 -29.4 77.6 31.5 27 28 A R H >< S+ 0 0 139 -4,-2.4 3,-0.5 1,-0.2 4,-0.4 0.936 113.9 49.5 -57.7 -47.3 -26.7 76.3 33.9 28 29 A W H >< S+ 0 0 0 -4,-2.6 3,-1.9 1,-0.2 -2,-0.2 0.931 106.0 55.5 -55.3 -50.5 -24.7 79.6 33.4 29 30 A F H >< S+ 0 0 40 -4,-2.7 3,-1.3 1,-0.3 -1,-0.2 0.742 93.5 69.0 -64.7 -21.9 -27.8 81.8 34.0 30 31 A T T << S+ 0 0 116 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.705 101.9 48.1 -66.5 -18.5 -28.4 80.2 37.5 31 32 A K T < S+ 0 0 91 -3,-1.9 2,-0.3 -4,-0.4 -1,-0.3 0.357 99.1 86.5 -99.8 1.0 -25.3 81.8 38.7 32 33 A L < - 0 0 16 -3,-1.3 2,-0.1 -4,-0.2 55,-0.0 -0.808 69.4-130.3-107.6 148.2 -26.0 85.3 37.4 33 34 A N > - 0 0 75 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.273 40.8 -93.5 -80.8 175.1 -27.9 88.3 38.8 34 35 A N H > S+ 0 0 112 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.889 123.4 50.4 -66.4 -39.5 -30.5 90.1 36.8 35 36 A L H > S+ 0 0 88 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.866 111.1 49.8 -69.2 -33.4 -28.2 92.9 35.4 36 37 A E H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.915 109.9 51.5 -62.0 -44.4 -25.7 90.3 34.2 37 38 A E H X S+ 0 0 55 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.916 109.5 49.0 -61.6 -44.7 -28.4 88.3 32.5 38 39 A V H X S+ 0 0 63 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.879 113.5 46.9 -62.2 -37.4 -29.7 91.4 30.7 39 40 A A H X S+ 0 0 0 -4,-1.6 4,-0.5 2,-0.2 -2,-0.2 0.923 116.0 43.3 -75.1 -43.2 -26.2 92.3 29.5 40 41 A V H >< S+ 0 0 3 -4,-2.8 3,-1.0 1,-0.2 -2,-0.2 0.883 111.3 56.7 -64.0 -37.2 -25.4 88.8 28.4 41 42 A N H >< S+ 0 0 62 -4,-2.6 3,-1.9 -5,-0.3 -2,-0.2 0.853 96.2 62.3 -68.3 -36.8 -28.8 88.4 26.7 42 43 A Q H >< S+ 0 0 81 -4,-1.5 3,-1.9 1,-0.3 7,-0.3 0.746 84.7 77.5 -59.3 -22.4 -28.4 91.4 24.5 43 44 A L T << S+ 0 0 8 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.542 75.5 78.0 -63.6 -6.5 -25.5 89.6 22.9 44 45 A K T < S+ 0 0 136 -3,-1.9 2,-0.7 -4,-0.1 -1,-0.3 0.730 80.6 76.5 -70.5 -27.1 -28.2 87.5 21.0 45 46 A N S <> S- 0 0 95 -3,-1.9 4,-2.2 -4,-0.2 3,-0.2 -0.819 78.5-151.3 -86.3 115.1 -28.5 90.6 18.8 46 47 A K H > S+ 0 0 127 -2,-0.7 4,-1.9 1,-0.2 5,-0.1 0.778 92.1 57.3 -63.1 -29.8 -25.5 90.6 16.4 47 48 A E H > S+ 0 0 168 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.938 110.2 42.1 -62.8 -52.0 -25.5 94.4 16.1 48 49 A Y H > S+ 0 0 20 -6,-0.2 4,-3.0 2,-0.2 5,-0.3 0.849 111.8 55.9 -64.6 -36.1 -25.1 95.0 19.8 49 50 A K H X S+ 0 0 43 -4,-2.2 4,-2.8 -7,-0.3 -1,-0.2 0.937 110.1 44.9 -61.2 -45.5 -22.6 92.2 20.1 50 51 A T H X S+ 0 0 84 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.917 115.8 48.7 -60.1 -45.2 -20.4 93.9 17.5 51 52 A K H X S+ 0 0 88 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.857 114.0 44.0 -61.9 -43.5 -21.0 97.2 19.3 52 53 A I H X S+ 0 0 0 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.901 112.2 53.1 -72.0 -40.0 -20.1 95.8 22.7 53 54 A D H X S+ 0 0 15 -4,-2.8 4,-1.3 -5,-0.3 -2,-0.2 0.932 111.2 46.5 -57.1 -48.7 -17.1 94.0 21.4 54 55 A N H X S+ 0 0 95 -4,-2.3 4,-2.2 1,-0.2 352,-0.3 0.866 113.1 49.9 -63.6 -39.1 -15.7 97.2 19.7 55 56 A F H X S+ 0 0 19 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.905 104.1 57.4 -64.7 -40.8 -16.4 99.1 23.0 56 57 A S H < S+ 0 0 0 -4,-2.6 4,-0.4 1,-0.2 -1,-0.2 0.842 112.1 43.7 -61.2 -30.8 -14.6 96.5 25.0 57 58 A T H >< S+ 0 0 15 -4,-1.3 3,-1.0 -5,-0.2 4,-0.4 0.886 108.6 57.4 -74.0 -46.5 -11.6 97.2 22.8 58 59 A D H >< S+ 0 0 17 -4,-2.2 3,-1.6 1,-0.2 350,-0.3 0.886 101.6 55.5 -53.8 -46.1 -12.0 101.0 22.9 59 60 A I G >< S+ 0 0 6 -4,-2.2 3,-1.0 1,-0.3 -1,-0.2 0.706 96.5 63.7 -68.5 -19.8 -11.8 101.2 26.7 60 61 A L G < S+ 0 0 14 -3,-1.0 162,-0.3 -4,-0.4 -1,-0.3 0.658 109.8 41.3 -71.6 -20.2 -8.4 99.5 26.8 61 62 A F G < S+ 0 0 0 -3,-1.6 2,-0.3 -4,-0.4 -1,-0.2 -0.165 98.7 93.3-123.5 36.0 -7.0 102.4 24.9 62 63 A S S < S- 0 0 0 -3,-1.0 291,-0.2 345,-0.1 347,-0.1 -0.945 83.3 -98.8-123.5 144.6 -8.8 105.2 26.7 63 64 A S > - 0 0 5 345,-0.5 4,-2.2 -2,-0.3 5,-0.2 -0.217 25.7-118.7 -60.4 150.0 -7.4 107.1 29.8 64 65 A L H > S+ 0 0 68 289,-0.3 4,-2.7 158,-0.2 5,-0.2 0.880 117.2 60.7 -57.6 -33.1 -8.4 106.1 33.3 65 66 A T H > S+ 0 0 70 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.957 105.8 45.6 -53.7 -51.1 -9.8 109.6 33.5 66 67 A A H > S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.866 111.1 52.2 -62.9 -37.7 -12.1 108.9 30.7 67 68 A I H X S+ 0 0 14 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.929 110.7 48.3 -63.4 -47.0 -13.1 105.5 32.2 68 69 A E H X S+ 0 0 101 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.909 108.3 53.9 -60.9 -40.3 -13.9 107.2 35.5 69 70 A I H X S+ 0 0 48 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.923 110.4 48.5 -61.1 -42.5 -16.0 109.9 33.8 70 71 A M H <>S+ 0 0 13 -4,-2.0 5,-2.5 2,-0.2 -2,-0.2 0.922 110.5 49.2 -62.3 -43.5 -17.9 107.1 32.1 71 72 A K H ><5S+ 0 0 99 -4,-2.4 3,-1.7 1,-0.2 -2,-0.2 0.944 112.7 47.7 -63.7 -45.1 -18.5 105.2 35.4 72 73 A E H 3<5S+ 0 0 156 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.803 109.8 53.4 -71.0 -24.2 -19.7 108.4 37.2 73 74 A D T 3<5S- 0 0 79 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.383 114.6-120.6 -83.8 5.3 -22.0 109.2 34.2 74 75 A E T < 5 - 0 0 123 -3,-1.7 2,-0.4 1,-0.2 -3,-0.2 0.920 36.5-164.9 59.5 44.6 -23.5 105.7 34.6 75 76 A N >< - 0 0 38 -5,-2.5 4,-2.2 1,-0.2 -1,-0.2 -0.504 10.0-156.5 -68.2 121.6 -22.4 104.7 31.0 76 77 A Q H > S+ 0 0 98 -2,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.748 88.5 58.5 -75.6 -28.8 -24.4 101.5 30.2 77 78 A N H > S+ 0 0 45 2,-0.2 4,-2.4 3,-0.2 -1,-0.2 0.931 110.3 44.5 -63.6 -43.6 -21.9 100.3 27.5 78 79 A L H > S+ 0 0 3 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.954 114.5 48.6 -66.5 -46.6 -19.1 100.3 30.1 79 80 A F H X S+ 0 0 30 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.859 110.5 52.2 -60.2 -36.8 -21.4 98.6 32.8 80 81 A D H X S+ 0 0 14 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.920 108.9 48.6 -66.3 -47.3 -22.5 96.0 30.2 81 82 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.961 113.5 48.8 -53.7 -52.0 -18.9 95.2 29.4 82 83 A E H X S+ 0 0 53 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.885 111.3 49.2 -56.7 -41.7 -18.2 94.9 33.2 83 84 A R H X S+ 0 0 44 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.850 109.4 51.1 -71.0 -33.7 -21.2 92.7 33.7 84 85 A I H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.911 110.7 49.1 -67.6 -42.6 -20.3 90.4 30.9 85 86 A R H X S+ 0 0 68 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.906 112.3 49.2 -59.4 -44.2 -16.7 90.0 32.3 86 87 A E H X S+ 0 0 90 -4,-2.3 4,-0.7 1,-0.2 -2,-0.2 0.883 108.9 52.2 -64.2 -38.8 -18.3 89.3 35.7 87 88 A A H >< S+ 0 0 0 -4,-2.1 3,-0.6 1,-0.2 -1,-0.2 0.877 108.1 52.1 -64.6 -40.9 -20.7 86.7 34.2 88 89 A L H >< S+ 0 0 0 -4,-2.0 3,-1.5 1,-0.2 85,-0.7 0.831 101.0 60.9 -64.4 -35.0 -17.8 84.9 32.6 89 90 A L H 3< S+ 0 0 112 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.699 98.6 59.5 -67.6 -23.2 -15.8 84.7 35.9 90 91 A K T << S+ 0 0 79 -4,-0.7 2,-0.4 -3,-0.6 -1,-0.3 0.398 101.7 58.5 -80.8 -1.6 -18.7 82.6 37.4 91 92 A N < + 0 0 6 -3,-1.5 82,-2.5 -4,-0.1 2,-0.4 -0.964 62.0 179.4-145.9 113.5 -18.4 79.8 34.9 92 93 A T B -H 172 0B 63 -2,-0.4 80,-0.2 80,-0.3 79,-0.1 -0.913 32.9-101.4-123.8 147.9 -15.4 77.7 34.2 93 94 A L - 0 0 3 78,-2.4 77,-2.3 -2,-0.4 3,-0.1 -0.398 18.8-169.6 -68.8 137.1 -14.8 74.8 31.8 94 95 A D S S+ 0 0 120 75,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.376 80.7 30.8 -98.4 -8.0 -14.8 71.2 33.1 95 96 A R S S- 0 0 115 73,-0.1 75,-0.2 72,-0.1 -1,-0.1 -0.963 94.5 -95.4-141.3 155.2 -13.4 70.0 29.8 96 97 A D - 0 0 42 -2,-0.3 -89,-2.9 73,-0.1 2,-0.4 -0.377 42.3-141.5 -62.2 153.8 -11.1 71.4 27.1 97 98 A A E -aB 7 167A 0 70,-2.2 70,-3.3 -91,-0.2 2,-0.4 -0.985 10.8-159.4-126.1 138.2 -13.1 72.9 24.2 98 99 A I E + B 0 166A 19 -91,-2.7 -89,-0.4 -2,-0.4 2,-0.3 -0.948 36.2 102.3-116.5 133.8 -12.3 72.7 20.5 99 100 A G E - B 0 165A 0 66,-1.9 66,-2.5 -2,-0.4 2,-0.6 -0.971 63.6 -57.8-179.9-160.6 -13.6 75.2 17.9 100 101 A Y E -CB 149 164A 25 49,-2.6 49,-3.0 -2,-0.3 2,-0.3 -0.893 38.6-144.8-116.3 119.1 -13.1 78.1 15.6 101 102 A V E -CB 148 163A 7 62,-2.2 2,-2.0 -2,-0.6 62,-0.5 -0.607 27.0-110.1 -82.8 143.7 -12.0 81.5 16.9 102 103 A N + 0 0 52 45,-1.4 2,-0.4 -2,-0.3 -1,-0.1 -0.473 64.5 135.1 -75.8 77.0 -13.3 84.7 15.2 103 104 A F - 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