==== 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 3AZW . 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) . 37094.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 565 67.6 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 . 333 39.8 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 . 98 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 6.3 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 . 11 6 6 12 8 6 7 3 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 0 0 0 0 2 0 2 0 0 0 0 1 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 0 121 0, 0.0 4,-0.9 0, 0.0 644,-0.1 0.000 360.0 360.0 360.0 80.1 1.6 -8.8 8.7 2 859 A E H > + 0 0 51 2,-0.2 4,-3.1 1,-0.2 5,-0.4 0.845 360.0 75.2 -69.7 -38.1 0.1 -11.9 7.0 3 860 A Y H > S+ 0 0 124 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.890 100.7 43.4 -35.6 -52.5 -2.4 -9.7 5.3 4 861 A F H > S+ 0 0 53 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.872 114.5 48.5 -65.2 -43.3 0.5 -8.6 3.0 5 862 A N H X S+ 0 0 22 -4,-0.9 4,-1.1 1,-0.2 -2,-0.2 0.895 107.7 53.6 -67.3 -43.4 1.9 -12.1 2.5 6 863 A S H X S+ 0 0 58 -4,-3.1 4,-0.5 1,-0.2 -1,-0.2 0.846 110.1 48.2 -62.1 -36.7 -1.4 -13.8 1.7 7 864 A I H >< S+ 0 0 6 -4,-1.3 3,-1.6 -5,-0.4 4,-0.2 0.942 106.7 54.8 -68.8 -49.7 -2.1 -11.3 -1.1 8 865 A N H >< S+ 0 0 39 -4,-1.8 3,-1.3 1,-0.3 -1,-0.2 0.734 96.2 68.2 -55.9 -26.3 1.3 -11.6 -2.7 9 866 A D H 3< S+ 0 0 22 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.2 0.827 101.1 46.9 -65.1 -31.9 0.8 -15.3 -3.0 10 867 A S T << S+ 0 0 9 -3,-1.6 198,-2.5 -4,-0.5 2,-0.6 0.363 83.2 124.4 -88.0 4.3 -1.9 -14.7 -5.6 11 868 A K E < +A 207 0A 20 -3,-1.3 196,-0.2 196,-0.2 3,-0.1 -0.550 28.9 171.1 -77.0 112.9 0.2 -12.2 -7.5 12 869 A I E S+ 0 0 17 194,-1.9 2,-0.3 -2,-0.6 195,-0.2 0.709 70.6 24.6 -94.6 -23.1 0.5 -13.4 -11.1 13 870 A L E +A 206 0A 2 193,-1.8 193,-2.5 13,-0.1 2,-0.3 -0.976 57.1 179.4-144.2 130.7 2.2 -10.2 -12.5 14 871 A S E -A 205 0A 0 -2,-0.3 11,-2.5 191,-0.2 2,-1.8 -0.734 8.6-167.9-131.4 85.5 4.3 -7.6 -10.6 15 872 A L E +AB 204 24A 5 189,-3.1 189,-1.4 -2,-0.3 188,-0.5 -0.525 28.1 155.9 -78.9 86.5 5.6 -4.9 -12.9 16 873 A Q E - B 0 23A 51 -2,-1.8 7,-2.2 7,-1.4 2,-0.5 -0.552 43.2-124.8-100.4 171.6 8.2 -3.2 -10.7 17 874 A N E + B 0 22A 15 5,-0.2 2,-0.4 -2,-0.2 5,-0.2 -0.920 36.5 169.2-120.2 102.1 11.2 -1.1 -11.6 18 875 A K E > + B 0 21A 5 3,-1.8 3,-0.9 -2,-0.5 412,-0.1 -0.914 64.4 0.7-113.4 141.2 14.4 -2.4 -10.0 19 876 A K T 3 S- 0 0 127 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 0.874 129.4 -59.8 56.3 39.4 18.0 -1.4 -10.8 20 877 A N T 3 S+ 0 0 100 -3,-0.2 2,-0.3 1,-0.2 -1,-0.3 0.876 118.8 110.5 55.7 38.8 16.7 1.2 -13.3 21 878 A T E < -B 18 0A 64 -3,-0.9 -3,-1.8 2,-0.0 2,-0.4 -0.972 69.4-128.4-147.2 125.7 15.1 -1.7 -15.2 22 879 A L E +B 17 0A 9 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.636 47.4 149.9 -75.7 126.6 11.4 -2.6 -15.7 23 880 A M E -B 16 0A 21 -7,-2.2 -7,-1.4 -2,-0.4 2,-0.7 -0.894 49.6-100.8-147.9 175.9 10.9 -6.3 -14.8 24 881 A D E > +B 15 0A 5 423,-0.4 3,-0.5 6,-0.4 5,-0.3 -0.908 26.4 179.3-109.6 108.9 8.4 -8.8 -13.4 25 882 A T T 3 + 0 0 17 -11,-2.5 -10,-0.1 -2,-0.7 -1,-0.1 0.079 58.6 99.5 -96.2 23.2 8.9 -9.6 -9.8 26 883 A S T 3 S- 0 0 2 -14,-0.1 -1,-0.2 -12,-0.1 -13,-0.1 0.829 91.1-123.6 -71.7 -34.1 5.9 -12.0 -9.7 27 884 A G S < S+ 0 0 17 -3,-0.5 417,-0.3 -13,-0.1 423,-0.1 -0.060 98.9 89.0 108.4 -26.7 8.2 -15.0 -10.0 28 885 A Y S S- 0 0 35 -16,-0.2 37,-0.2 415,-0.1 40,-0.1 0.469 89.9-139.3 -82.7 -2.0 6.4 -16.2 -13.1 29 886 A N - 0 0 58 -5,-0.3 2,-0.2 1,-0.1 -4,-0.1 0.914 20.3-163.5 45.7 81.8 8.8 -14.0 -15.1 30 887 A A - 0 0 9 34,-0.1 -6,-0.4 1,-0.1 2,-0.3 -0.600 27.1-105.2 -85.4 153.7 7.0 -12.2 -17.9 31 888 A E E -I 63 0B 92 32,-2.6 32,-2.3 -2,-0.2 2,-0.5 -0.669 32.8-163.8 -81.5 133.8 9.0 -10.7 -20.7 32 889 A V E -I 62 0B 39 -2,-0.3 2,-0.4 30,-0.2 30,-0.2 -0.896 6.9-176.0-127.2 99.5 9.2 -6.9 -20.6 33 890 A R E -I 61 0B 147 28,-1.9 28,-2.8 -2,-0.5 2,-0.6 -0.804 10.9-157.0 -96.9 136.6 10.2 -5.0 -23.8 34 891 A V E +I 60 0B 68 -2,-0.4 2,-0.3 26,-0.2 26,-0.2 -0.852 16.8 178.0-118.0 94.0 10.7 -1.3 -23.7 35 892 A E E -I 59 0B 106 24,-2.1 24,-2.1 -2,-0.6 -2,-0.0 -0.655 46.6 -2.2 -90.6 150.2 10.4 0.3 -27.2 36 893 A G S S- 0 0 44 -2,-0.3 2,-1.1 22,-0.2 22,-0.2 -0.126 112.4 -18.2 74.5-166.6 10.7 4.0 -27.9 37 894 A N + 0 0 94 1,-0.0 2,-0.5 14,-0.0 21,-0.5 -0.682 66.7 161.1 -80.3 98.9 11.1 6.9 -25.6 38 895 A V - 0 0 18 -2,-1.1 12,-0.2 20,-0.1 -2,-0.0 -0.847 27.7-150.5-122.4 90.6 10.2 5.6 -22.1 39 896 A Q E -C 49 0A 107 10,-0.6 10,-3.0 -2,-0.5 2,-0.5 -0.350 10.4-153.7 -58.3 143.4 11.7 7.9 -19.5 40 897 A L E -C 48 0A 40 8,-0.2 8,-0.2 -20,-0.0 7,-0.1 -0.975 11.0-131.3-129.3 117.2 12.5 6.1 -16.3 41 898 A N - 0 0 44 6,-2.4 -21,-0.1 -2,-0.5 -2,-0.0 -0.495 12.9-166.7 -67.3 123.4 12.6 7.8 -12.9 42 899 A P S S+ 0 0 98 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.790 72.8 69.6 -77.5 -29.8 15.8 7.0 -10.9 43 900 A I S > S- 0 0 91 1,-0.1 3,-2.2 -3,-0.1 4,-0.3 -0.551 100.5 -52.7 -81.8 152.2 14.3 8.5 -7.8 44 901 A F T 3 S+ 0 0 34 1,-0.3 -1,-0.1 -2,-0.2 0, 0.0 -0.311 122.8 43.8 -48.8 142.1 11.3 6.8 -5.9 45 902 A P T 3 S- 0 0 12 0, 0.0 -1,-0.3 0, 0.0 -28,-0.1 -0.904 87.9-145.5 -85.8 22.4 8.6 5.9 -6.8 46 903 A F < + 0 0 58 -3,-2.2 157,-0.2 1,-0.1 -2,-0.2 0.827 37.7 170.8 55.7 33.2 10.7 4.6 -9.7 47 904 A D - 0 0 8 -4,-0.3 -6,-2.4 155,-0.1 2,-0.4 -0.213 29.4-130.9 -65.7 161.6 7.8 5.3 -12.1 48 905 A F E -CD 40 201A 5 153,-2.7 153,-2.5 -8,-0.2 2,-0.4 -0.952 19.0-140.5-118.0 145.7 8.1 5.1 -15.8 49 906 A K E -CD 39 200A 59 -10,-3.0 -10,-0.6 -2,-0.4 2,-0.3 -0.838 17.6-178.4-113.3 138.8 6.9 7.9 -18.1 50 907 A L E - D 0 199A 3 149,-2.9 149,-1.8 -2,-0.4 2,-0.3 -0.813 7.5-155.5-127.8 168.1 5.1 7.8 -21.5 51 908 A G E - D 0 198A 11 -2,-0.3 138,-0.5 147,-0.2 147,-0.2 -0.916 25.5-134.8-140.2 164.6 3.8 10.4 -24.0 52 909 A S + 0 0 21 145,-1.4 139,-0.2 -2,-0.3 146,-0.1 0.406 65.9 128.0 -97.8 -1.8 1.2 10.8 -26.7 53 910 A S - 0 0 64 144,-0.2 -2,-0.1 1,-0.1 136,-0.1 0.057 59.3-103.3 -51.9 161.3 3.8 12.4 -29.1 54 911 A G S S+ 0 0 45 2,-0.1 2,-0.1 3,-0.0 -1,-0.1 -0.187 79.3 7.6 -82.5 175.4 4.5 11.2 -32.7 55 912 A D S S+ 0 0 166 1,-0.1 2,-1.4 2,-0.0 0, 0.0 -0.314 127.1 28.3 57.4-121.8 7.3 9.1 -34.2 56 913 A D S S+ 0 0 136 -2,-0.1 2,-0.3 -20,-0.1 -1,-0.1 -0.583 86.7 153.9 -72.1 93.8 9.5 7.8 -31.4 57 914 A R - 0 0 74 -2,-1.4 -19,-0.1 -21,-0.1 -5,-0.1 -0.833 47.9 -78.5-121.2 160.8 7.0 7.6 -28.6 58 915 A G + 0 0 1 -21,-0.5 131,-0.4 -2,-0.3 2,-0.3 -0.227 45.1 170.9 -68.6 140.0 6.9 5.3 -25.5 59 916 A K E -I 35 0B 64 -24,-2.1 -24,-2.1 129,-0.1 2,-0.5 -0.897 10.8-173.7-149.6 116.0 5.8 1.7 -25.6 60 917 A V E -IJ 34 187B 0 127,-2.7 127,-3.4 -2,-0.3 2,-0.4 -0.962 11.9-168.8-111.2 122.3 6.1 -0.9 -22.8 61 918 A I E -IJ 33 186B 24 -28,-2.8 -28,-1.9 -2,-0.5 2,-0.4 -0.903 6.5-168.5-113.0 137.3 5.1 -4.4 -23.8 62 919 A V E -IJ 32 185B 1 123,-2.5 123,-2.5 -2,-0.4 2,-0.5 -0.988 3.1-171.7-127.2 121.9 4.6 -7.3 -21.3 63 920 A T E -IJ 31 184B 37 -32,-2.3 -32,-2.6 -2,-0.4 121,-0.2 -0.963 11.3-157.8-118.8 127.2 4.2 -10.9 -22.6 64 921 A Q - 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