==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 02-JUN-11 3AZV . COMPND 2 MOLECULE: D/C MOSAIC NEUROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR N.NUEMKET,Y.TANAKA,K.TSUKAMOTO,T.TSUJI,K.NAKAMURA,S.KOZAKI,M . 836 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37181.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 561 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 326 39.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 17 2.0 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 . 97 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 6.5 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 3 2 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 13 5 4 14 8 5 8 2 1 1 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 1 0 0 0 2 0 2 0 1 0 0 0 1 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 1 858 A N > 0 0 127 0, 0.0 4,-1.0 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 81.5 1.7 -9.6 7.9 2 859 A E H > + 0 0 54 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.848 360.0 74.8 -68.8 -36.8 0.3 -12.7 6.1 3 860 A Y H > S+ 0 0 122 1,-0.3 4,-1.2 2,-0.2 -1,-0.2 0.902 101.8 44.6 -37.7 -48.8 -2.6 -10.7 4.7 4 861 A F H > S+ 0 0 53 -3,-0.5 4,-1.9 1,-0.2 -1,-0.3 0.878 113.5 49.8 -63.9 -42.6 0.1 -9.3 2.4 5 862 A N H X S+ 0 0 38 -4,-1.0 4,-1.4 1,-0.2 -2,-0.2 0.850 103.6 58.3 -66.6 -39.7 1.5 -12.7 1.7 6 863 A S H X S+ 0 0 56 -4,-3.3 4,-0.6 1,-0.2 -1,-0.2 0.864 109.8 45.0 -60.0 -38.0 -1.8 -14.4 0.9 7 864 A I H >< S+ 0 0 7 -4,-1.2 3,-1.3 -5,-0.3 4,-0.2 0.941 108.2 55.4 -69.9 -49.7 -2.4 -11.8 -1.9 8 865 A N H >< S+ 0 0 40 -4,-1.9 3,-1.1 1,-0.3 -1,-0.2 0.730 97.1 65.8 -57.8 -26.2 1.1 -12.1 -3.4 9 866 A D H 3< S+ 0 0 30 -4,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.884 100.5 50.6 -61.4 -39.3 0.7 -15.8 -3.8 10 867 A S T << S+ 0 0 7 -3,-1.3 198,-2.5 -4,-0.6 2,-0.6 0.410 82.9 121.4 -79.4 2.2 -2.0 -15.2 -6.3 11 868 A K E < +A 207 0A 18 -3,-1.1 196,-0.2 196,-0.2 3,-0.1 -0.559 28.7 168.3 -77.7 112.5 0.3 -12.8 -8.3 12 869 A I E S+ 0 0 24 194,-1.8 2,-0.3 -2,-0.6 16,-0.2 0.705 71.3 25.8 -95.1 -23.1 0.7 -14.0 -11.9 13 870 A L E +A 206 0A 3 193,-1.8 193,-2.8 13,-0.1 2,-0.4 -0.960 57.1 177.6-145.9 123.8 2.3 -10.8 -13.3 14 871 A S E -A 205 0A 0 -2,-0.3 11,-2.4 191,-0.2 2,-1.6 -0.747 10.3-166.6-127.8 84.2 4.3 -8.1 -11.4 15 872 A L E +AB 204 24A 7 189,-2.9 189,-1.5 -2,-0.4 188,-0.4 -0.525 30.7 153.1 -75.0 88.9 5.6 -5.4 -13.7 16 873 A Q E - B 0 23A 57 7,-1.6 7,-2.2 -2,-1.6 2,-0.5 -0.541 44.6-118.4-108.2 174.5 8.1 -3.7 -11.4 17 874 A N E + B 0 22A 13 5,-0.2 2,-0.3 -2,-0.2 5,-0.2 -0.959 37.6 163.9-120.4 110.3 11.3 -1.7 -12.0 18 875 A K E > + B 0 21A 6 3,-1.9 3,-1.8 -2,-0.5 412,-0.1 -0.936 65.9 4.2-119.7 147.5 14.5 -3.0 -10.6 19 876 A K T 3 S- 0 0 126 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.836 128.5 -62.3 53.7 37.5 18.1 -2.1 -11.4 20 877 A N T 3 S+ 0 0 103 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.844 118.2 105.1 53.7 37.7 16.8 0.6 -13.8 21 878 A T E < S-B 18 0A 69 -3,-1.8 -3,-1.9 2,-0.0 2,-0.4 -0.997 72.4-120.2-146.1 138.9 15.1 -2.1 -15.9 22 879 A L E +B 17 0A 7 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.646 48.1 147.9 -79.4 132.2 11.5 -3.2 -16.4 23 880 A X E -B 16 0A 23 -7,-2.2 -7,-1.6 -2,-0.4 2,-0.8 -0.955 51.1 -97.3-152.7 176.2 10.9 -6.8 -15.5 24 881 A D E > +B 15 0A 4 6,-0.4 3,-0.7 423,-0.3 5,-0.3 -0.853 28.5 177.9-103.7 102.3 8.4 -9.4 -14.1 25 882 A T T 3 + 0 0 19 -11,-2.4 -1,-0.1 -2,-0.8 -10,-0.1 0.120 57.8 100.4 -89.7 22.6 9.0 -10.0 -10.4 26 883 A S T 3 S- 0 0 4 -12,-0.1 -1,-0.2 -14,-0.1 -13,-0.1 0.819 91.7-122.7 -70.6 -32.1 6.0 -12.4 -10.2 27 884 A G S < S+ 0 0 19 -3,-0.7 417,-0.3 -13,-0.1 423,-0.2 0.015 99.9 88.1 105.8 -23.8 8.3 -15.4 -10.4 28 885 A Y S S- 0 0 46 -16,-0.2 37,-0.2 417,-0.1 40,-0.1 0.520 90.7-138.9 -84.1 -6.5 6.6 -16.7 -13.5 29 886 A N - 0 0 55 -5,-0.3 2,-0.2 1,-0.1 -4,-0.1 0.944 21.1-163.2 51.5 80.9 9.0 -14.6 -15.5 30 887 A A - 0 0 15 34,-0.1 -6,-0.4 1,-0.1 2,-0.4 -0.512 26.1-101.7 -84.4 161.2 7.3 -12.8 -18.4 31 888 A E E -I 63 0B 94 32,-2.3 32,-2.3 -2,-0.2 2,-0.5 -0.747 34.5-165.3 -89.1 130.2 9.1 -11.3 -21.4 32 889 A V E -I 62 0B 40 -2,-0.4 2,-0.4 30,-0.2 30,-0.2 -0.913 6.6-176.8-126.5 104.3 9.5 -7.5 -21.2 33 890 A R E -I 61 0B 145 28,-2.2 28,-2.6 -2,-0.5 2,-0.6 -0.857 11.1-158.1-101.1 133.5 10.5 -5.5 -24.4 34 891 A V E +I 60 0B 67 -2,-0.4 2,-0.2 26,-0.2 26,-0.2 -0.798 18.4 178.6-115.1 87.5 11.0 -1.7 -24.2 35 892 A E E -I 59 0B 109 24,-1.7 24,-2.5 -2,-0.6 -2,-0.0 -0.593 44.4 -2.5 -86.0 148.0 10.6 -0.1 -27.6 36 893 A G S S- 0 0 44 22,-0.2 2,-1.0 -2,-0.2 22,-0.2 -0.128 111.9 -17.8 77.0-168.1 10.9 3.6 -28.4 37 894 A N + 0 0 104 21,-0.0 21,-0.6 1,-0.0 2,-0.5 -0.677 69.4 160.7 -77.6 102.1 11.4 6.6 -26.1 38 895 A V - 0 0 22 -2,-1.0 12,-0.2 -4,-0.1 2,-0.1 -0.890 28.0-149.7-127.3 99.8 10.5 5.3 -22.6 39 896 A Q E -C 49 0A 112 10,-0.6 10,-2.7 -2,-0.5 2,-0.5 -0.421 10.3-157.7 -62.9 140.2 11.9 7.4 -19.8 40 897 A L E -C 48 0A 36 8,-0.2 8,-0.2 -2,-0.1 7,-0.1 -0.961 14.0-131.3-128.1 113.1 12.6 5.3 -16.7 41 898 A N - 0 0 45 6,-2.3 -21,-0.1 -2,-0.5 -2,-0.0 -0.424 13.4-165.5 -65.8 125.4 12.7 7.1 -13.3 42 899 A P S S+ 0 0 95 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.834 72.5 68.7 -76.6 -34.0 15.8 6.3 -11.2 43 900 A I S > S- 0 0 94 1,-0.1 3,-2.0 2,-0.1 4,-0.3 -0.526 101.9 -53.9 -81.6 150.9 14.4 7.7 -8.0 44 901 A F T 3 S+ 0 0 33 1,-0.3 -1,-0.1 -2,-0.2 0, 0.0 -0.315 122.7 47.2 -48.4 141.7 11.4 6.1 -6.3 45 902 A P T 3 S- 0 0 15 0, 0.0 -1,-0.3 0, 0.0 158,-0.1 -0.869 86.4-147.2 -88.5 25.4 8.7 5.3 -7.3 46 903 A F < + 0 0 59 -3,-2.0 157,-0.2 1,-0.1 -2,-0.2 0.779 38.3 169.4 52.9 30.4 10.8 3.8 -10.2 47 904 A D - 0 0 8 -4,-0.3 -6,-2.3 155,-0.1 2,-0.4 -0.132 30.0-131.3 -65.3 163.7 7.9 4.7 -12.5 48 905 A F E -CD 40 201A 6 153,-2.6 153,-2.7 -8,-0.2 2,-0.3 -0.970 17.9-144.0-121.5 145.5 8.1 4.5 -16.3 49 906 A K E -CD 39 200A 57 -10,-2.7 -10,-0.6 -2,-0.4 2,-0.3 -0.833 15.6-178.5-116.6 142.6 7.0 7.3 -18.6 50 907 A L E - D 0 199A 4 149,-2.4 149,-2.1 -2,-0.3 2,-0.2 -0.911 9.9-147.9-136.1 158.0 5.3 7.4 -22.1 51 908 A G E - D 0 198A 16 -14,-0.3 138,-0.5 -2,-0.3 147,-0.2 -0.791 22.8-138.6-125.0 167.8 4.1 10.0 -24.6 52 909 A S + 0 0 24 145,-1.4 139,-0.1 -2,-0.2 146,-0.1 0.378 66.7 124.2-100.1 -1.2 1.4 10.6 -27.3 53 910 A S - 0 0 72 144,-0.3 -2,-0.1 1,-0.1 136,-0.1 -0.081 60.0-112.4 -57.4 156.9 4.0 12.1 -29.6 54 911 A G S S+ 0 0 39 3,-0.1 -1,-0.1 2,-0.0 2,-0.0 0.038 76.2 27.2 -79.3-170.7 4.5 10.8 -33.2 55 912 A D S S+ 0 0 165 2,-0.1 2,-0.9 1,-0.0 0, 0.0 -0.294 124.1 15.1 60.5-131.9 7.4 9.0 -34.9 56 913 A D S S+ 0 0 142 -20,-0.1 2,-0.3 -2,-0.0 -3,-0.1 -0.702 87.5 165.0 -72.2 107.6 9.5 7.0 -32.4 57 914 A R - 0 0 75 -2,-0.9 -19,-0.1 -21,-0.1 -5,-0.1 -0.910 41.3 -77.7-125.7 158.9 7.2 6.9 -29.3 58 915 A G + 0 0 1 -21,-0.6 131,-0.4 -2,-0.3 2,-0.3 -0.144 47.2 171.2 -62.2 141.7 7.3 4.8 -26.2 59 916 A K E -I 35 0B 60 -24,-2.5 -24,-1.7 129,-0.1 2,-0.5 -0.939 13.6-170.5-152.6 124.5 6.1 1.2 -26.2 60 917 A V E -IJ 34 187B 0 127,-2.4 127,-3.2 -2,-0.3 2,-0.4 -0.981 10.1-169.2-118.7 121.7 6.3 -1.5 -23.5 61 918 A I E -IJ 33 186B 21 -28,-2.6 -28,-2.2 -2,-0.5 2,-0.4 -0.918 3.7-170.8-112.1 136.1 5.3 -5.0 -24.5 62 919 A V E -IJ 32 185B 3 123,-2.2 123,-2.4 -2,-0.4 2,-0.5 -0.990 3.2-165.4-129.1 124.4 4.8 -7.9 -22.0 63 920 A T E -IJ 31 184B 27 -32,-2.3 -32,-2.3 -2,-0.4 121,-0.2 -0.940 7.9-154.0-117.6 120.7 4.4 -11.5 -23.1 64 921 A Q - 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