==== 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 TOXIN 27-MAY-10 3N7J . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE D; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Z.FU,M.R.BALDWIN,A.KARALEWITZ,A.KROKEN,J.T.BARBIERI,J-J.P.KI . 405 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18392.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 253 62.5 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 . 146 36.0 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 . 6 1.5 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 . 1 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 . 45 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 3.5 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 2 0 0 0 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 . 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 . 4 4 4 7 4 1 5 0 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 1 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 1 862 A N > 0 0 156 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -87.2 -9.4 38.8 36.1 2 863 A S H > + 0 0 66 1,-0.2 4,-0.9 2,-0.2 0, 0.0 0.830 360.0 53.9 -58.9 -30.3 -8.8 41.0 39.1 3 864 A I H >4 S+ 0 0 14 2,-0.2 3,-0.9 1,-0.2 -1,-0.2 0.973 110.4 42.3 -67.4 -56.6 -5.1 40.4 38.4 4 865 A N H >4 S+ 0 0 99 1,-0.2 3,-1.8 2,-0.2 -2,-0.2 0.858 108.1 62.0 -59.0 -38.0 -5.3 41.6 34.8 5 866 A D H 3< S+ 0 0 132 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.807 101.0 53.2 -59.9 -31.0 -7.5 44.5 35.7 6 867 A S T << S+ 0 0 9 -4,-0.9 195,-3.2 -3,-0.9 2,-0.6 0.338 78.9 118.0 -89.2 8.1 -4.7 45.9 37.9 7 868 A K E < +A 200 0A 38 -3,-1.8 193,-0.2 193,-0.2 3,-0.1 -0.654 28.8 168.0 -78.6 120.7 -2.0 45.9 35.2 8 869 A I E S+ 0 0 10 191,-2.3 2,-0.3 -2,-0.6 14,-0.2 0.395 70.8 28.0-111.1 -0.8 -0.8 49.4 34.5 9 870 A L E +A 199 0A 1 190,-1.1 190,-2.1 12,-0.1 -1,-0.3 -0.897 60.3 169.9-158.1 128.0 2.3 48.4 32.4 10 871 A S E -A 198 0A 0 -2,-0.3 11,-2.7 188,-0.2 2,-0.7 -0.830 19.4-153.5-146.3 103.3 2.8 45.3 30.3 11 872 A L E +H 20 0B 0 186,-2.2 186,-0.4 -2,-0.3 2,-0.3 -0.688 31.0 157.9 -81.2 112.3 5.8 45.0 28.0 12 873 A Q E -H 19 0B 42 7,-2.6 7,-2.9 -2,-0.7 2,-0.7 -0.962 45.1-117.7-136.4 153.0 4.9 42.7 25.1 13 874 A N E +H 18 0B 13 -2,-0.3 5,-0.2 5,-0.2 30,-0.0 -0.806 43.0 158.3 -89.9 116.4 6.1 42.1 21.6 14 875 A K S S+ 0 0 139 3,-2.1 -1,-0.2 -2,-0.7 4,-0.1 0.854 72.0 3.8-104.9 -65.3 3.2 42.8 19.2 15 876 A K S S- 0 0 175 2,-0.4 -2,-0.1 0, 0.0 3,-0.0 0.834 126.4 -61.9 -79.7 -90.5 4.4 43.6 15.7 16 877 A N S S+ 0 0 142 2,-0.0 2,-0.3 0, 0.0 20,-0.1 -0.277 118.4 95.8-148.5 33.4 8.1 43.1 16.0 17 878 A A S S- 0 0 40 -5,-0.1 -3,-2.1 2,-0.0 2,-0.6 -0.973 78.1-119.9-133.6 146.9 8.3 45.9 18.5 18 879 A L E +H 13 0B 4 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.771 48.3 163.2 -85.7 118.2 8.2 46.0 22.3 19 880 A V E -H 12 0B 56 -7,-2.9 -7,-2.6 -2,-0.6 2,-0.7 -0.892 44.8-100.9-136.6 166.5 5.2 48.0 23.4 20 881 A D E +H 11 0B 18 6,-0.5 3,-0.3 -2,-0.3 5,-0.3 -0.788 33.5 175.5 -87.4 116.1 3.0 48.7 26.4 21 882 A T + 0 0 46 -11,-2.7 -12,-0.1 -2,-0.7 -1,-0.1 -0.361 54.0 98.8-113.2 46.0 -0.2 46.7 26.1 22 883 A S S S- 0 0 26 -14,-0.2 -1,-0.2 4,-0.1 -13,-0.1 0.642 97.6-114.5 -99.9 -21.4 -1.7 47.7 29.4 23 884 A G S S+ 0 0 57 -3,-0.3 -15,-0.1 -13,-0.1 -2,-0.1 0.130 96.8 99.1 108.9 -16.8 -3.9 50.2 27.7 24 885 A Y S S- 0 0 93 -16,-0.1 34,-0.3 1,-0.0 -3,-0.1 0.369 83.4-131.9 -84.7 3.6 -2.1 53.1 29.4 25 886 A N - 0 0 121 -5,-0.3 -4,-0.1 1,-0.1 -16,-0.1 0.818 30.0-176.0 54.1 45.4 0.2 53.9 26.5 26 887 A A - 0 0 11 1,-0.1 -6,-0.5 31,-0.1 2,-0.4 -0.416 31.9-113.1 -68.7 150.1 3.6 54.2 28.1 27 888 A E E -I 56 0C 106 29,-2.7 29,-2.6 -8,-0.1 2,-0.5 -0.736 32.8-166.6 -85.1 130.7 6.3 55.2 25.6 28 889 A V E -I 55 0C 28 -2,-0.4 2,-0.6 27,-0.2 27,-0.2 -0.958 4.9-172.0-124.0 113.7 8.8 52.4 25.0 29 890 A R E -I 54 0C 122 25,-3.0 25,-2.6 -2,-0.5 2,-0.5 -0.917 7.4-162.6-108.6 116.7 12.0 53.2 23.2 30 891 A V E -I 53 0C 45 -2,-0.6 23,-0.2 23,-0.2 -2,-0.0 -0.846 21.4-118.1-103.5 129.3 14.2 50.2 22.3 31 892 A G > - 0 0 27 21,-2.3 3,-0.7 -2,-0.5 20,-0.1 -0.242 27.0-117.9 -57.9 150.7 17.9 50.6 21.4 32 893 A D T 3 S+ 0 0 168 1,-0.2 -1,-0.1 3,-0.0 19,-0.1 0.772 112.2 50.6 -64.2 -27.2 18.7 49.4 17.8 33 894 A N T 3 S+ 0 0 96 16,-0.1 -1,-0.2 19,-0.1 15,-0.2 0.658 82.5 111.6 -85.7 -16.4 21.0 46.6 19.0 34 895 A V < - 0 0 14 -3,-0.7 2,-0.5 18,-0.2 12,-0.1 -0.391 63.0-139.0 -62.7 125.9 18.5 45.1 21.5 35 896 A Q E -B 45 0A 90 10,-0.7 10,-2.3 -2,-0.2 2,-0.3 -0.766 20.4-165.8 -91.1 127.9 17.3 41.7 20.4 36 897 A L E +B 44 0A 38 -2,-0.5 8,-0.2 8,-0.2 6,-0.1 -0.789 59.0 8.4-112.6 153.3 13.6 41.0 20.9 37 898 A N S S+ 0 0 74 6,-2.2 -1,-0.2 -2,-0.3 4,-0.1 0.892 74.9 136.5 47.9 56.5 11.6 37.7 20.9 38 899 A T S S+ 0 0 62 2,-0.3 3,-0.1 -3,-0.2 -1,-0.1 0.740 84.5 2.0-100.4 -29.6 14.5 35.3 20.6 39 900 A I S S+ 0 0 29 1,-0.5 2,-0.4 189,-0.0 3,-0.0 0.650 137.7 23.7-121.8 -49.7 13.4 32.6 23.1 40 901 A Y S > S- 0 0 6 1,-0.1 3,-2.0 188,-0.1 -1,-0.5 -0.937 82.1-114.1-122.4 146.2 10.0 33.8 24.4 41 902 A T T 3 S+ 0 0 70 -2,-0.4 -4,-0.2 1,-0.3 -1,-0.1 0.860 114.2 38.5 -44.0 -48.9 7.6 36.1 22.6 42 903 A N T 3 S+ 0 0 21 -30,-0.1 154,-1.4 -6,-0.1 155,-0.3 -0.020 94.4 110.5 -99.3 32.6 7.9 38.8 25.2 43 904 A D E < - C 0 195A 1 -3,-2.0 -6,-2.2 152,-0.2 2,-0.3 -0.578 41.8-168.7-103.1 166.6 11.6 38.7 26.0 44 905 A F E -BC 36 194A 1 150,-2.0 150,-1.9 -8,-0.2 2,-0.5 -0.981 16.3-132.0-149.3 148.0 14.5 41.0 25.3 45 906 A K E -BC 35 193A 28 -10,-2.3 2,-0.8 -2,-0.3 -10,-0.7 -0.909 6.7-161.5-110.7 130.5 18.2 40.5 25.6 46 907 A L E + C 0 192A 6 146,-2.6 146,-1.4 -2,-0.5 135,-0.1 -0.887 59.0 98.8-107.4 99.2 20.6 43.0 27.3 47 908 A S + 0 0 21 -2,-0.8 3,-0.2 144,-0.2 -1,-0.1 0.441 50.8 95.7-143.3 -48.3 24.0 42.0 26.0 48 909 A S S > S- 0 0 34 -3,-0.3 3,-1.4 -15,-0.2 2,-0.2 0.111 95.6 -59.7 -48.9 164.6 25.0 44.3 23.1 49 910 A S T 3 S- 0 0 97 1,-0.3 -1,-0.2 -3,-0.0 -16,-0.1 -0.305 109.7 -34.4 -53.7 116.0 27.1 47.4 23.7 50 911 A G T 3 S+ 0 0 63 -3,-0.2 2,-0.3 134,-0.2 -1,-0.3 0.801 91.0 169.6 34.2 45.0 25.3 49.7 26.1 51 912 A D < + 0 0 9 -3,-1.4 131,-0.5 -18,-0.1 2,-0.3 -0.651 6.3 163.5 -84.7 141.0 22.0 48.6 24.7 52 913 A K - 0 0 88 -2,-0.3 -21,-2.3 129,-0.1 2,-0.4 -0.958 35.5-131.1-152.8 171.3 18.9 49.7 26.6 53 914 A I E -IJ 30 180C 0 127,-1.9 127,-2.9 -2,-0.3 2,-0.5 -0.996 17.9-157.7-128.9 131.2 15.2 50.2 26.8 54 915 A I E -IJ 29 179C 33 -25,-2.6 -25,-3.0 -2,-0.4 2,-0.6 -0.946 4.7-168.3-114.7 125.4 13.6 53.3 28.1 55 916 A V E -IJ 28 178C 0 123,-2.9 123,-2.4 -2,-0.5 2,-0.7 -0.958 1.3-168.0-114.5 118.1 10.0 53.3 29.3 56 917 A N E -IJ 27 177C 36 -29,-2.6 -29,-2.7 -2,-0.6 121,-0.2 -0.919 19.9-138.2-106.9 110.5 8.4 56.7 29.9 57 918 A L - 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