==== 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 3N7K . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE C1; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Z.FU,A.KROKEN,A.KARALEWITZ,M.R.BALDWIN,J.T.BARBIERI,J-J.P.KI . 843 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37350.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 557 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 328 38.9 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 . 5 0.6 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 . 2 0.2 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 . 109 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 3.4 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 0 2 0 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 . 2 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 . 10 6 8 8 12 6 3 6 1 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 2 0 2 0 0 1 0 1 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 1 867 A N 0 0 167 0, 0.0 4,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -29.6 17.8 10.4 53.1 2 868 A I > + 0 0 28 1,-0.2 3,-1.7 2,-0.2 4,-0.1 0.934 360.0 49.7 -74.0 -49.5 15.2 8.2 51.4 3 869 A N G > S+ 0 0 88 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 0.524 89.5 86.0 -68.9 -6.2 17.1 4.9 51.8 4 870 A D G 3 S+ 0 0 120 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.2 0.747 91.8 46.3 -66.2 -22.7 17.6 5.7 55.4 5 871 A S G < S+ 0 0 14 -3,-1.7 205,-3.2 -4,-0.2 2,-0.5 0.345 83.3 119.7-101.5 5.3 14.2 4.2 56.0 6 872 A K E < +A 209 0A 31 -3,-1.3 203,-0.3 203,-0.3 3,-0.1 -0.594 27.9 168.0 -76.1 122.3 14.8 1.0 54.0 7 873 A I E + 0 0 5 201,-2.9 2,-0.3 -2,-0.5 202,-0.2 0.391 66.6 32.7-114.8 2.3 14.5 -2.1 56.1 8 874 A L E +A 208 0A 0 200,-1.0 200,-1.6 13,-0.1 -1,-0.3 -0.916 52.2 174.1-158.9 130.2 14.3 -4.8 53.4 9 875 A S E -A 207 0A 0 -2,-0.3 11,-2.7 198,-0.2 2,-0.6 -0.640 12.8-167.1-141.5 77.1 16.0 -4.9 50.0 10 876 A L E +AB 206 19A 4 196,-1.9 196,-1.3 9,-0.2 2,-0.3 -0.571 27.9 154.2 -70.3 112.0 15.4 -8.2 48.3 11 877 A Q E - B 0 18A 31 7,-2.5 7,-2.7 -2,-0.6 2,-0.9 -0.919 51.1-109.0-139.5 165.0 17.8 -8.3 45.3 12 878 A N E + B 0 17A 11 -2,-0.3 5,-0.2 5,-0.2 -2,-0.0 -0.818 44.5 160.1 -96.9 98.9 19.8 -10.7 43.1 13 879 A R S S- 0 0 134 3,-1.6 -1,-0.2 -2,-0.9 4,-0.1 0.940 72.0 -4.3 -83.2 -81.6 23.4 -10.3 44.1 14 880 A K S S- 0 0 175 2,-0.2 -2,-0.0 1,-0.0 4,-0.0 0.752 120.9 -60.7 -74.9-107.2 25.3 -13.4 42.8 15 881 A N S S+ 0 0 96 2,-0.1 2,-0.3 20,-0.0 20,-0.1 -0.313 121.9 96.6-129.6 32.5 22.9 -15.8 41.3 16 882 A T S S- 0 0 52 -5,-0.0 -3,-1.6 2,-0.0 2,-0.5 -0.939 77.3-125.5-127.9 147.0 21.4 -15.7 44.8 17 883 A L E +B 12 0A 4 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.839 43.8 159.3 -94.8 127.1 18.5 -13.8 46.3 18 884 A V E -B 11 0A 50 -7,-2.7 -7,-2.5 -2,-0.5 2,-1.0 -0.935 47.4-101.3-144.9 166.9 19.5 -11.8 49.4 19 885 A D E > +B 10 0A 12 6,-0.5 3,-0.8 -2,-0.3 5,-0.4 -0.762 32.3 175.1 -93.5 99.5 18.6 -8.9 51.7 20 886 A T T 3 + 0 0 51 -11,-2.7 -1,-0.1 -2,-1.0 -10,-0.1 0.400 59.5 92.5 -82.2 4.7 20.9 -6.0 50.7 21 887 A S T 3 S- 0 0 24 -12,-0.1 -1,-0.2 -14,-0.1 -13,-0.1 0.726 99.9-113.8 -70.6 -22.8 19.2 -3.6 53.2 22 888 A G S < S+ 0 0 51 -3,-0.8 -2,-0.1 -13,-0.1 -1,-0.1 0.261 98.3 93.7 107.8 -11.5 21.6 -4.4 56.0 23 889 A Y S S- 0 0 103 -16,-0.1 37,-0.2 2,-0.0 40,-0.1 0.437 84.7-135.9 -92.3 0.4 19.1 -6.1 58.3 24 890 A N - 0 0 132 -5,-0.4 2,-0.2 1,-0.1 -4,-0.1 0.883 27.8-173.0 46.0 55.9 20.1 -9.5 56.9 25 891 A A - 0 0 9 1,-0.1 -6,-0.5 35,-0.1 2,-0.3 -0.536 31.8-104.6 -73.8 143.2 16.6 -11.0 56.6 26 892 A E E -I 58 0B 145 32,-2.3 32,-2.7 -2,-0.2 2,-0.5 -0.558 34.5-164.3 -76.4 129.8 16.8 -14.6 55.6 27 893 A V E +I 57 0B 35 -2,-0.3 2,-0.4 30,-0.2 30,-0.2 -0.957 11.0 174.0-117.5 124.8 16.0 -15.4 52.0 28 894 A S E -I 56 0B 51 28,-1.8 28,-2.5 -2,-0.5 2,-0.5 -0.962 13.0-160.6-134.6 117.0 15.2 -19.0 50.9 29 895 A E E -I 55 0B 71 -2,-0.4 2,-0.3 26,-0.3 26,-0.2 -0.831 12.3-170.9 -99.4 132.2 14.1 -19.9 47.4 30 896 A E E -I 54 0B 94 24,-2.0 24,-2.4 -2,-0.5 21,-0.0 -0.866 46.0 -8.1-120.5 154.0 12.3 -23.3 46.9 31 897 A G S S- 0 0 55 -2,-0.3 2,-1.3 22,-0.2 21,-0.2 -0.240 119.4 -3.5 64.6-149.1 11.3 -25.2 43.8 32 898 A D B S+o 52 0C 84 19,-3.3 21,-0.6 14,-0.1 2,-0.6 -0.634 73.2 156.9 -84.4 90.0 11.5 -23.6 40.3 33 899 A V - 0 0 20 -2,-1.3 2,-0.6 19,-0.1 12,-0.2 -0.952 26.7-155.0-115.3 110.6 12.6 -20.0 40.9 34 900 A Q E -C 44 0A 100 10,-2.1 10,-2.7 -2,-0.6 2,-0.3 -0.758 6.0-162.6 -92.3 122.1 14.3 -18.6 37.9 35 901 A L E -C 43 0A 21 -2,-0.6 8,-0.2 8,-0.3 7,-0.2 -0.760 17.4-128.0 -99.8 149.6 16.8 -15.7 38.4 36 902 A N - 0 0 37 6,-1.1 -24,-0.1 -2,-0.3 7,-0.0 -0.873 10.1-161.5-102.4 122.1 17.9 -13.4 35.6 37 903 A P S S+ 0 0 100 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.780 79.3 57.7 -68.8 -30.5 21.7 -13.0 35.0 38 904 A I S > S- 0 0 86 1,-0.1 3,-2.1 4,-0.1 4,-0.3 -0.695 103.4 -40.0-101.8 152.4 21.2 -9.9 33.0 39 905 A F T 3 S+ 0 0 49 1,-0.4 -1,-0.1 -2,-0.3 0, 0.0 -0.138 124.6 29.2 -51.5 148.0 19.4 -6.7 34.3 40 906 A P T 3 S- 0 0 20 0, 0.0 -1,-0.4 0, 0.0 -28,-0.2 -0.927 86.6-148.2 -80.5 17.1 17.0 -6.2 35.9 41 907 A F < + 0 0 77 -3,-2.1 -5,-0.2 1,-0.2 -2,-0.2 0.815 31.8 176.9 61.2 30.9 18.0 -9.6 37.4 42 908 A D - 0 0 11 -4,-0.3 -6,-1.1 -7,-0.2 2,-0.3 -0.252 23.7-134.0 -64.6 149.9 14.4 -10.4 38.1 43 909 A F E -CD 35 203A 6 160,-2.1 160,-2.1 -8,-0.2 2,-0.5 -0.759 18.1-139.0-103.4 157.2 13.4 -13.7 39.5 44 910 A K E +CD 34 202A 61 -10,-2.7 -10,-2.1 -2,-0.3 158,-0.2 -0.936 20.6 175.8-129.6 122.2 10.6 -15.8 38.1 45 911 A L E - D 0 201A 2 156,-2.3 156,-2.0 -2,-0.5 2,-0.3 -0.501 10.1-169.0-104.0 175.9 7.8 -17.8 39.7 46 912 A G E - D 0 200A 7 7,-0.3 138,-0.5 154,-0.3 3,-0.2 -0.957 35.7-118.0-158.0 171.7 4.9 -19.6 38.1 47 913 A S S S+ 0 0 26 152,-1.1 153,-0.1 -2,-0.3 139,-0.1 0.023 70.3 125.3-104.9 24.6 1.6 -21.4 38.9 48 914 A S - 0 0 63 151,-0.2 -1,-0.2 1,-0.1 152,-0.0 0.901 54.9-152.8 -48.3 -55.2 3.0 -24.6 37.4 49 915 A G + 0 0 36 -3,-0.2 -1,-0.1 4,-0.0 3,-0.1 -0.109 69.5 96.6 103.1 -35.9 2.3 -26.7 40.5 50 916 A E S S- 0 0 153 1,-0.2 -19,-0.0 -18,-0.0 -3,-0.0 0.967 120.2 -21.8 -47.0 -79.8 5.1 -29.3 39.8 51 917 A D S S- 0 0 105 -21,-0.0 -19,-3.3 -19,-0.0 -1,-0.2 -0.397 88.5-156.3-130.2 49.0 7.7 -27.7 42.0 52 918 A R B -o 32 0C 80 -21,-0.2 -19,-0.1 1,-0.1 -5,-0.1 0.079 23.9-107.6 -29.6 125.4 6.1 -24.3 42.0 53 919 A G + 0 0 1 -21,-0.6 131,-0.4 -22,-0.2 2,-0.3 -0.363 41.9 179.8 -63.5 142.5 8.8 -21.7 42.8 54 920 A K E -I 30 0B 58 -24,-2.4 -24,-2.0 129,-0.1 2,-0.4 -0.819 11.6-166.5-150.8 105.6 8.5 -20.1 46.3 55 921 A V E -IJ 29 182B 0 127,-1.3 127,-3.2 -2,-0.3 2,-0.5 -0.772 11.1-162.5 -92.8 135.1 10.8 -17.5 47.7 56 922 A I E -IJ 28 181B 31 -28,-2.5 -28,-1.8 -2,-0.4 2,-0.5 -0.941 7.3-166.9-126.5 117.1 10.6 -16.9 51.4 57 923 A V E -IJ 27 180B 0 123,-3.1 123,-2.8 -2,-0.5 2,-0.6 -0.856 1.5-170.5-101.2 128.9 11.9 -13.9 53.3 58 924 A T E -IJ 26 179B 41 -32,-2.7 -32,-2.3 -2,-0.5 121,-0.2 -0.912 14.5-162.8-118.8 100.6 12.1 -14.1 57.0 59 925 A Q - 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