==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-AUG-10 3OBT . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE D; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR K.K.LEE,Y.ZONG,R.JIN . 412 4 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18910.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 269 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 153 37.1 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 . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.7 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 . 46 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 6 1 8 2 2 5 1 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 . 2 0 0 0 0 1 1 0 0 0 0 1 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 1 859 A S > 0 0 131 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 116.6 3.0 29.5 8.6 2 860 A A H > + 0 0 50 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.935 360.0 56.5 -59.0 -47.5 6.4 27.9 9.2 3 861 A M H > S+ 0 0 86 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.797 109.3 45.9 -59.6 -32.9 8.1 31.4 9.2 4 862 A A H > S+ 0 0 45 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.933 111.8 49.9 -73.5 -50.1 5.8 32.5 12.0 5 863 A S H X S+ 0 0 58 -4,-2.6 4,-0.8 2,-0.2 -2,-0.2 0.875 112.8 50.4 -49.1 -40.0 6.4 29.4 14.0 6 864 A I H >< S+ 0 0 0 -4,-2.6 3,-1.1 2,-0.2 -2,-0.2 0.980 113.9 42.3 -63.7 -56.5 10.2 30.0 13.4 7 865 A N H >< S+ 0 0 60 -4,-2.4 3,-1.8 1,-0.3 -2,-0.2 0.841 107.3 60.2 -64.8 -36.3 10.0 33.6 14.6 8 866 A D H 3< S+ 0 0 134 -4,-3.2 -1,-0.3 1,-0.3 -2,-0.2 0.742 100.2 57.2 -62.2 -25.3 7.8 32.9 17.5 9 867 A S T << S+ 0 0 10 -3,-1.1 195,-2.7 -4,-0.8 2,-0.4 0.503 77.4 118.0 -86.1 -1.4 10.5 30.6 18.9 10 868 A K E < +A 203 0A 37 -3,-1.8 193,-0.3 193,-0.2 3,-0.1 -0.500 30.0 169.9 -68.6 125.7 13.2 33.4 19.0 11 869 A I E S+ 0 0 48 191,-2.6 2,-0.3 -2,-0.4 192,-0.2 0.404 72.4 25.7-115.4 -2.0 14.4 33.9 22.6 12 870 A L E +A 202 0A 0 190,-1.4 190,-2.1 13,-0.1 -1,-0.3 -0.885 60.9 170.4-154.0 136.4 17.3 36.1 21.6 13 871 A S E -A 201 0A 3 -2,-0.3 11,-2.8 188,-0.2 2,-0.8 -0.869 19.0-153.6-148.6 106.4 17.8 38.3 18.5 14 872 A L E +H 23 0B 1 186,-2.4 186,-0.4 -2,-0.3 2,-0.3 -0.722 31.3 157.8 -85.6 114.5 20.7 40.7 18.3 15 873 A Q E -H 22 0B 49 7,-2.7 7,-2.6 -2,-0.8 2,-0.6 -0.968 44.5-110.8-138.0 151.4 19.8 43.5 15.9 16 874 A N E +H 21 0B 15 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.749 37.8 173.2 -87.3 118.7 21.0 47.0 15.4 17 875 A K E > S-H 20 0B 112 3,-2.9 3,-2.0 -2,-0.6 -2,-0.0 -0.997 71.6 -15.2-127.8 123.0 18.3 49.6 16.5 18 876 A K T 3 S- 0 0 207 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 0.909 129.2 -54.0 46.9 51.5 19.2 53.3 16.5 19 877 A N T 3 S+ 0 0 139 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.605 117.8 104.0 62.3 19.4 22.9 52.4 16.3 20 878 A A E < S-H 17 0B 45 -3,-2.0 -3,-2.9 -5,-0.1 2,-0.6 -0.974 71.6-124.2-124.4 148.4 23.0 50.2 19.2 21 879 A L E +H 16 0B 5 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.801 48.0 159.1 -86.4 120.2 23.1 46.4 19.2 22 880 A V E -H 15 0B 53 -7,-2.6 -7,-2.7 -2,-0.6 2,-0.7 -0.880 48.1 -97.2-138.2 169.3 20.1 45.2 21.3 23 881 A D E +H 14 0B 15 6,-0.5 3,-0.3 -2,-0.3 5,-0.3 -0.783 34.3 175.9 -88.5 120.5 17.9 42.1 21.9 24 882 A T + 0 0 53 -11,-2.8 -1,-0.1 -2,-0.7 -10,-0.1 0.166 55.1 99.2-110.2 18.1 14.7 42.6 19.8 25 883 A S S S- 0 0 25 -12,-0.3 -1,-0.2 -14,-0.1 -13,-0.1 0.644 99.0-111.8 -70.5 -23.5 13.3 39.2 20.7 26 884 A G S S+ 0 0 59 -3,-0.3 -15,-0.1 -13,-0.1 -1,-0.1 -0.023 98.3 97.2 110.1 -17.1 11.0 40.8 23.4 27 885 A Y S S- 0 0 110 1,-0.0 34,-0.2 34,-0.0 36,-0.2 0.455 82.2-134.7 -86.9 -0.3 13.0 39.1 26.2 28 886 A N - 0 0 119 -5,-0.3 -4,-0.1 1,-0.1 -16,-0.1 0.789 27.6-175.6 61.9 40.4 15.2 42.0 27.1 29 887 A A - 0 0 11 1,-0.1 -6,-0.5 32,-0.1 2,-0.4 -0.366 34.2-111.7 -62.6 145.8 18.6 40.3 27.4 30 888 A E E -I 59 0C 103 29,-2.2 29,-2.7 -8,-0.1 2,-0.5 -0.713 33.3-162.8 -73.8 131.5 21.2 42.9 28.5 31 889 A V E -I 58 0C 30 -2,-0.4 2,-0.7 27,-0.2 27,-0.2 -0.960 7.0-172.3-123.8 110.3 23.7 43.6 25.6 32 890 A R E -I 57 0C 125 25,-3.3 25,-3.1 -2,-0.5 2,-0.5 -0.921 8.7-165.3-106.5 108.2 27.0 45.3 26.6 33 891 A V E -I 56 0C 42 -2,-0.7 23,-0.2 23,-0.2 -2,-0.0 -0.835 24.4-113.7-100.1 124.4 28.9 46.2 23.5 34 892 A G > - 0 0 27 21,-2.9 3,-1.6 -2,-0.5 20,-0.1 -0.197 26.8-118.0 -53.2 141.8 32.6 47.1 23.8 35 893 A D T 3 S+ 0 0 164 1,-0.3 -1,-0.1 3,-0.0 19,-0.1 0.824 112.8 45.2 -52.9 -38.4 33.3 50.7 23.0 36 894 A N T 3 S+ 0 0 127 17,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.499 83.2 115.5 -89.4 -4.4 35.6 49.8 20.1 37 895 A V < - 0 0 9 -3,-1.6 2,-0.5 18,-0.2 12,-0.1 -0.519 63.5-135.2 -69.2 124.8 33.3 47.1 18.6 38 896 A Q E -B 48 0A 94 10,-0.7 10,-2.0 -2,-0.3 2,-0.3 -0.702 22.7-166.6 -87.1 126.5 32.2 48.2 15.1 39 897 A L E +B 47 0A 40 -2,-0.5 8,-0.2 8,-0.2 6,-0.1 -0.810 58.9 8.1-111.0 152.2 28.5 47.7 14.3 40 898 A N S S+ 0 0 70 6,-2.0 -1,-0.2 -2,-0.3 4,-0.2 0.903 75.1 135.5 52.3 56.0 26.6 47.8 11.1 41 899 A T S S+ 0 0 67 2,-0.3 3,-0.1 -3,-0.2 -1,-0.1 0.734 85.5 0.7-103.4 -31.6 29.5 48.1 8.7 42 900 A I S S+ 0 0 33 1,-0.5 2,-0.4 189,-0.0 3,-0.0 0.651 137.6 24.7-120.2 -53.2 28.5 45.6 6.0 43 901 A Y S > S- 0 0 7 1,-0.1 3,-2.2 188,-0.1 -1,-0.5 -0.917 81.6-115.5-117.5 146.1 25.1 44.3 7.2 44 902 A T T 3 S+ 0 0 70 -2,-0.4 -4,-0.2 1,-0.3 -1,-0.1 0.867 113.9 38.2 -43.7 -50.9 22.6 46.0 9.4 45 903 A N T 3 S+ 0 0 22 -30,-0.1 154,-1.0 -6,-0.1 155,-0.4 -0.007 94.8 115.6 -98.3 33.9 22.9 43.5 12.2 46 904 A D E < - C 0 198A 0 -3,-2.2 -6,-2.0 152,-0.2 2,-0.3 -0.538 41.0-167.5 -99.7 165.3 26.6 42.7 12.0 47 905 A F E -BC 39 197A 0 150,-1.8 150,-2.1 -8,-0.2 2,-0.5 -0.981 15.3-135.3-144.3 148.0 29.5 43.3 14.4 48 906 A K E -BC 38 196A 40 -10,-2.0 2,-0.7 -2,-0.3 -10,-0.7 -0.915 6.5-164.5-108.6 126.0 33.3 43.1 14.0 49 907 A L E + C 0 195A 1 146,-2.7 146,-1.9 -2,-0.5 135,-0.1 -0.924 28.8 157.6-104.1 99.9 35.6 41.4 16.5 50 908 A S + 0 0 34 -2,-0.7 2,-0.3 144,-0.2 143,-0.1 0.128 56.5 10.4-115.4 14.5 38.9 42.9 15.2 51 909 A S S S- 0 0 47 3,-0.1 134,-0.6 141,-0.1 2,-0.3 -0.942 87.2 -82.9-173.8 169.9 41.1 42.6 18.2 52 910 A S B S+o 185 0D 38 -2,-0.3 134,-0.2 137,-0.3 2,-0.2 -0.714 117.4 44.2 -87.2 154.8 41.4 41.0 21.6 53 911 A G S S+ 0 0 61 132,-0.6 2,-0.3 1,-0.3 -1,-0.1 -0.239 81.8 115.1 96.3 -45.9 39.6 43.3 23.9 54 912 A D + 0 0 7 -2,-0.2 131,-0.5 131,-0.1 -1,-0.3 -0.463 47.9 162.6 -56.8 119.1 36.7 43.7 21.4 55 913 A K - 0 0 79 -2,-0.3 -21,-2.9 129,-0.1 2,-0.4 -0.996 35.9-162.9-142.3 147.4 33.9 42.0 23.4 56 914 A I E -IJ 33 183C 0 127,-2.3 127,-3.0 -2,-0.3 2,-0.5 -0.997 16.6-161.5-124.7 127.8 30.1 41.8 23.4 57 915 A I E -IJ 32 182C 29 -25,-3.1 -25,-3.3 -2,-0.4 2,-0.6 -0.937 4.2-169.1-113.5 122.0 28.6 40.5 26.6 58 916 A V E -IJ 31 181C 0 123,-3.3 123,-3.0 -2,-0.5 2,-0.7 -0.947 3.0-166.5-110.1 126.9 25.1 39.2 26.6 59 917 A N E -IJ 30 180C 34 -29,-2.7 -29,-2.2 -2,-0.6 121,-0.2 -0.908 18.5-139.7-114.4 111.7 23.3 38.5 29.9 60 918 A L - 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