==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 02-MAY-11 3RSJ . COMPND 2 MOLECULE: BONT/F; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Z.FU,M.A.BENSON,J.T.BARBIERI,J-J.P.KIM,M.R.BALDWIN . 1614 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 64057.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1087 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 662 41.0 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 . 24 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 30 1.9 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 0.1 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 . 204 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 124 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 2.8 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 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 22 6 24 28 11 18 9 8 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 . 4 8 0 0 0 4 4 0 0 0 3 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 1 866 A I > 0 0 111 0, 0.0 3,-2.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 146.0 -5.0 24.4 14.5 2 867 A K G > + 0 0 128 1,-0.3 3,-1.3 2,-0.2 0, 0.0 0.641 360.0 78.5 -57.5 -15.6 -4.1 25.8 11.1 3 868 A D G 3 S+ 0 0 132 1,-0.3 -1,-0.3 3,-0.0 200,-0.0 0.813 93.6 46.7 -65.3 -30.8 -6.7 28.4 11.8 4 869 A N G < S+ 0 0 52 -3,-2.1 200,-2.1 199,-0.1 2,-0.4 0.261 86.9 114.2 -96.2 12.8 -4.4 30.3 14.1 5 870 A S E < +A 203 0A 7 -3,-1.3 198,-0.3 198,-0.2 3,-0.1 -0.709 34.6 174.7 -88.1 131.4 -1.4 30.2 11.7 6 871 A I E S+ 0 0 1 196,-2.7 2,-0.2 -2,-0.4 197,-0.2 0.220 74.6 30.1-117.2 10.9 -0.3 33.5 10.3 7 872 A L E +A 202 0A 0 195,-0.9 195,-2.0 13,-0.1 2,-0.4 -0.756 59.8 175.6-170.3 118.6 2.7 32.2 8.5 8 873 A D E -A 201 0A 5 -2,-0.2 11,-2.5 193,-0.2 2,-0.5 -0.874 16.8-154.3-136.4 101.8 3.2 28.7 6.9 9 874 A M E +H 18 0B 4 191,-2.0 2,-0.3 -2,-0.4 9,-0.2 -0.634 25.5 157.7 -82.4 119.4 6.4 28.1 5.0 10 875 A R E -H 17 0B 60 7,-2.3 7,-2.8 -2,-0.5 2,-0.5 -0.913 37.0-122.7-134.9 161.5 6.2 25.4 2.3 11 876 A Y E +H 16 0B 44 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.916 40.8 151.6-109.5 133.2 8.2 24.6 -0.8 12 877 A E + 0 0 123 3,-2.6 3,-0.3 -2,-0.5 -2,-0.1 -0.929 60.0 6.4-162.4 134.8 6.4 24.4 -4.2 13 878 A N S S- 0 0 138 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.924 128.8 -55.2 56.7 47.4 7.4 25.0 -7.8 14 879 A N S S+ 0 0 89 1,-0.1 2,-0.3 407,-0.0 -1,-0.2 0.794 123.0 70.0 57.2 38.2 11.0 25.6 -7.0 15 880 A K S S- 0 0 109 -3,-0.3 -3,-2.6 12,-0.0 2,-0.3 -0.954 83.3 -97.8-170.3 157.7 10.6 28.3 -4.4 16 881 A F E -H 11 0B 5 -2,-0.3 10,-0.4 -5,-0.2 2,-0.3 -0.652 40.0-176.1 -86.0 142.4 9.3 28.9 -0.9 17 882 A I E -H 10 0B 84 -7,-2.8 -7,-2.3 -2,-0.3 2,-0.6 -0.963 27.9-123.2-138.5 153.7 5.8 30.2 -0.4 18 883 A D E -H 9 0B 10 6,-0.5 3,-0.3 -2,-0.3 -9,-0.2 -0.879 23.4-178.6 -96.8 119.1 3.6 31.3 2.5 19 884 A I + 0 0 65 -11,-2.5 -1,-0.1 -2,-0.6 -10,-0.1 0.180 59.6 93.6-104.6 16.8 0.3 29.3 2.5 20 885 A S S S- 0 0 25 -12,-0.2 -1,-0.2 -14,-0.1 -13,-0.1 0.723 96.7-117.3 -78.7 -23.5 -1.3 30.9 5.5 21 886 A G S S+ 0 0 69 -3,-0.3 -15,-0.1 -13,-0.1 -2,-0.1 0.095 98.2 95.1 107.7 -22.8 -3.1 33.4 3.3 22 887 A Y S S- 0 0 93 35,-0.0 37,-0.1 1,-0.0 38,-0.1 0.659 84.7-141.0 -74.6 -11.7 -1.4 36.5 4.7 23 888 A G - 0 0 51 -5,-0.2 -16,-0.1 1,-0.2 -4,-0.1 0.788 24.0-173.2 60.4 37.7 0.9 36.1 1.8 24 889 A S - 0 0 6 1,-0.1 -6,-0.5 33,-0.1 2,-0.5 -0.347 29.0-117.5 -60.1 140.9 4.3 37.0 3.2 25 890 A N E -I 55 0C 108 30,-1.5 30,-3.3 -8,-0.1 2,-0.5 -0.722 28.6-163.0 -85.3 124.6 6.9 37.1 0.4 26 891 A I E -I 54 0C 8 -2,-0.5 2,-0.4 -10,-0.4 28,-0.2 -0.936 9.2-176.4-113.1 119.4 9.7 34.5 0.9 27 892 A S E -I 53 0C 50 26,-2.6 26,-3.2 -2,-0.5 2,-0.5 -0.897 17.4-144.2-118.6 145.0 12.9 34.9 -1.1 28 893 A I E -I 52 0C 73 -2,-0.4 2,-0.4 24,-0.2 24,-0.2 -0.925 18.6-173.8-109.6 121.0 16.0 32.8 -1.3 29 894 A N E -I 51 0C 72 22,-2.7 22,-2.3 -2,-0.5 2,-0.0 -0.893 49.8 -13.0-115.1 142.9 19.4 34.5 -1.7 30 895 A G E S-I 50 0C 33 -2,-0.4 2,-0.8 20,-0.2 20,-0.3 -0.317 113.8 -14.3 71.6-154.0 22.8 32.8 -2.3 31 896 A D + 0 0 24 18,-2.4 2,-0.5 14,-0.0 14,-0.4 -0.770 65.8 170.1 -92.5 107.0 23.4 29.0 -1.9 32 897 A V - 0 0 12 -2,-0.8 12,-0.2 12,-0.1 2,-0.2 -0.969 27.8-134.4-121.5 118.6 20.5 27.3 -0.1 33 898 A Y E -B 43 0A 46 10,-1.8 10,-2.1 -2,-0.5 2,-0.5 -0.457 15.5-161.6 -71.7 134.7 20.4 23.5 0.0 34 899 A I E -B 42 0A 28 8,-0.2 8,-0.2 -2,-0.2 2,-0.2 -0.984 22.2-122.9-120.1 121.7 17.0 21.9 -0.7 35 900 A Y - 0 0 29 6,-2.8 6,-0.2 -2,-0.5 3,-0.2 -0.445 14.4-141.9 -65.3 131.9 16.6 18.2 0.4 36 901 A S S S+ 0 0 26 1,-0.2 3,-0.3 -2,-0.2 -1,-0.1 0.905 95.7 40.7 -62.4 -47.2 15.7 16.0 -2.4 37 902 A T S S+ 0 0 45 1,-0.3 2,-0.2 195,-0.1 -1,-0.2 0.645 129.3 26.6 -81.2 -14.8 13.2 13.7 -0.7 38 903 A N > - 0 0 10 -3,-0.2 3,-2.2 3,-0.1 -3,-0.4 -0.757 65.9-169.7-147.1 94.8 11.5 16.4 1.4 39 904 A R T 3 S+ 0 0 113 -3,-0.3 -4,-0.1 1,-0.3 -27,-0.1 0.642 82.2 72.9 -61.9 -16.7 11.7 19.8 -0.3 40 905 A N T 3 S+ 0 0 31 -29,-0.1 159,-0.6 -6,-0.1 2,-0.5 0.656 85.0 83.9 -72.5 -12.0 10.4 21.5 2.8 41 906 A Q E < + C 0 198A 3 -3,-2.2 -6,-2.8 -6,-0.2 2,-0.3 -0.797 59.9 168.3 -94.3 124.7 13.8 20.8 4.3 42 907 A F E -BC 34 197A 2 155,-2.6 155,-2.6 -2,-0.5 2,-0.4 -0.921 22.6-142.4-133.6 160.2 16.6 23.3 3.5 43 908 A G E -BC 33 196A 5 -10,-2.1 -10,-1.8 -2,-0.3 2,-0.3 -0.973 8.6-159.9-126.4 140.7 20.0 24.1 4.7 44 909 A I E - C 0 195A 0 151,-2.1 151,-1.6 -2,-0.4 2,-0.3 -0.891 13.1-136.7-117.6 149.5 21.8 27.4 5.2 45 910 A Y E - C 0 194A 42 -14,-0.4 141,-0.5 -2,-0.3 149,-0.2 -0.760 7.0-151.8-108.5 153.1 25.6 28.0 5.4 46 911 A S S S+ 0 0 12 147,-2.6 142,-0.2 -2,-0.3 143,-0.2 0.745 89.6 44.2 -92.1 -25.3 27.7 30.2 7.7 47 912 A S S S+ 0 0 12 146,-0.4 598,-3.1 2,-0.1 -1,-0.1 0.335 111.2 38.6-107.4 7.3 30.7 31.1 5.5 48 913 A K S S- 0 0 39 596,-0.2 -3,-0.2 -3,-0.1 596,-0.2 -0.964 102.0 -64.3-150.1 161.6 29.2 32.0 2.1 49 914 A P S S+ 0 0 19 0, 0.0 -18,-2.4 0, 0.0 2,-0.2 -0.241 73.4 135.1 -49.4 129.9 26.1 33.8 0.7 50 915 A S E +I 30 0C 3 -20,-0.3 136,-0.3 -4,-0.1 2,-0.3 -0.661 15.7 132.0 177.9 118.5 23.1 31.8 1.8 51 916 A E E -I 29 0C 45 -22,-2.3 -22,-2.7 -2,-0.2 2,-0.5 -0.956 38.1-143.6-173.4 153.5 19.8 32.9 3.3 52 917 A V E -IJ 28 184C 0 132,-2.0 132,-3.1 -2,-0.3 2,-0.4 -0.996 27.9-166.3-122.6 124.8 16.0 32.5 3.2 53 918 A N E -IJ 27 183C 23 -26,-3.2 -26,-2.6 -2,-0.5 2,-0.6 -0.944 13.7-158.0-119.8 139.8 14.1 35.7 4.0 54 919 A I E -IJ 26 182C 0 128,-1.7 128,-1.9 -2,-0.4 2,-1.3 -0.940 7.6-155.8-114.9 108.9 10.5 36.3 4.8 55 920 A A E -IJ 25 181C 40 -30,-3.3 -30,-1.5 -2,-0.6 126,-0.2 -0.752 31.8-132.7 -82.3 99.1 9.3 39.8 4.1 56 921 A Q - 0 0 16 124,-2.3 2,-0.1 -2,-1.3 5,-0.1 -0.181 17.5-101.3 -58.1 144.4 6.4 39.7 6.6 57 922 A N >> - 0 0 41 1,-0.2 3,-2.6 2,-0.1 4,-1.1 -0.457 33.3-124.5 -61.8 135.5 2.9 40.9 5.6 58 923 A N T 34 S+ 0 0 134 1,-0.3 3,-0.4 2,-0.2 -1,-0.2 0.858 111.3 59.8 -53.0 -36.5 2.7 44.4 7.1 59 924 A D T 34 S+ 0 0 137 1,-0.2 -1,-0.3 -37,-0.1 -2,-0.1 0.478 106.1 48.5 -72.6 -1.9 -0.5 43.3 8.9 60 925 A I T <4 S+ 0 0 4 -3,-2.6 2,-1.6 -38,-0.1 -1,-0.2 0.647 75.3 108.3-110.1 -22.5 1.5 40.5 10.7 61 926 A I < - 0 0 24 -4,-1.1 2,-0.3 -3,-0.4 119,-0.1 -0.369 69.5-140.7 -60.5 88.0 4.5 42.5 12.0 62 927 A Y + 0 0 53 -2,-1.6 116,-1.9 1,-0.2 -1,-0.1 -0.342 39.4 159.9 -61.1 114.8 3.5 42.5 15.7 63 928 A N + 0 0 70 -2,-0.3 -1,-0.2 114,-0.2 113,-0.1 0.246 46.0 109.5-113.7 5.0 4.2 45.8 17.3 64 929 A G - 0 0 33 111,-0.1 112,-2.0 1,-0.1 110,-0.0 0.218 61.0-148.9 -69.2-166.1 1.8 45.1 20.1 65 930 A R S S+ 0 0 117 110,-0.2 -1,-0.1 53,-0.0 112,-0.1 0.108 94.9 43.9-152.2 14.8 2.4 44.3 23.8 66 931 A Y S S+ 0 0 163 2,-0.1 86,-0.3 87,-0.0 2,-0.2 0.429 79.7 115.3-136.8 -18.2 -0.6 42.0 24.4 67 932 A Q - 0 0 78 85,-0.1 2,-0.2 84,-0.1 138,-0.1 -0.415 56.5-142.8 -65.7 123.9 -0.6 39.8 21.3 68 933 A N + 0 0 43 136,-0.4 2,-0.3 -2,-0.2 83,-0.2 -0.607 29.1 167.2 -83.7 148.1 0.1 36.1 22.1 69 934 A F E -D 150 0A 16 81,-1.5 81,-2.2 -2,-0.2 2,-0.3 -0.993 19.5-165.3-158.8 160.3 2.1 34.2 19.6 70 935 A S E -DE 149 203A 0 133,-2.4 133,-3.0 -2,-0.3 2,-0.3 -0.971 4.7-158.6-145.8 156.1 4.0 31.0 19.0 71 936 A I E -DE 148 202A 0 77,-2.5 77,-2.9 -2,-0.3 2,-0.3 -0.974 9.5-178.1-136.7 150.7 6.5 29.6 16.5 72 937 A S E +DE 147 201A 0 129,-1.9 129,-2.5 -2,-0.3 2,-0.3 -0.988 15.5 135.3-147.3 153.3 7.5 26.0 15.6 73 938 A F E -D 146 0A 0 73,-1.8 73,-3.7 -2,-0.3 2,-0.4 -0.930 44.8-109.4 178.5 167.3 10.0 24.4 13.2 74 939 A W E -DE 145 198A 17 124,-2.4 124,-1.8 -2,-0.3 2,-0.3 -0.886 29.4-162.7-112.7 147.6 12.5 21.5 13.2 75 940 A V E -DE 144 197A 0 69,-2.3 69,-2.2 -2,-0.4 2,-0.5 -0.969 8.9-153.2-131.1 148.2 16.2 22.2 13.1 76 941 A R E -DE 143 196A 9 120,-2.6 120,-2.7 -2,-0.3 67,-0.2 -0.964 13.7-171.8-125.5 113.8 19.1 19.9 12.2 77 942 A I - 0 0 1 65,-0.5 64,-3.0 -2,-0.5 65,-0.3 -0.908 17.6-133.9-113.1 112.8 22.4 20.6 13.9 78 943 A P - 0 0 6 0, 0.0 327,-0.2 0, 0.0 63,-0.1 -0.105 40.0 -84.2 -57.4 159.3 25.6 18.8 12.8 79 944 A K - 0 0 12 325,-2.3 2,-0.3 61,-0.2 327,-0.1 -0.406 45.3-124.1 -63.8 138.1 28.0 17.4 15.4 80 945 A Y + 0 0 1 192,-0.2 -1,-0.1 1,-0.1 3,-0.0 -0.710 37.3 167.3 -85.0 139.9 30.3 20.1 16.6 81 946 A F + 0 0 70 -2,-0.3 2,-0.3 1,-0.0 -1,-0.1 0.479 45.1 76.0-132.8 -4.3 34.0 19.1 16.2 82 947 A N S > S- 0 0 18 1,-0.1 3,-1.6 190,-0.1 4,-0.4 -0.820 72.2-128.5-115.9 153.7 36.1 22.2 16.7 83 948 A K G > S+ 0 0 111 -2,-0.3 3,-1.1 1,-0.3 4,-0.4 0.776 108.1 67.7 -64.7 -26.2 37.3 24.1 19.7 84 949 A V G 3 S+ 0 0 77 1,-0.2 -1,-0.3 2,-0.1 106,-0.2 0.679 93.6 60.2 -68.8 -14.6 36.0 27.3 18.0 85 950 A N G X S+ 0 0 3 -3,-1.6 3,-0.9 1,-0.2 24,-0.8 0.720 83.4 84.4 -83.1 -20.4 32.5 25.9 18.4 86 951 A L T < S+ 0 0 24 -3,-1.1 23,-0.2 -4,-0.4 2,-0.2 0.809 106.5 13.1 -52.7 -48.2 32.6 25.8 22.2 87 952 A N T 3 S+ 0 0 75 -4,-0.4 -1,-0.3 -3,-0.2 2,-0.3 -0.607 94.3 115.7-131.2 69.6 31.7 29.4 23.1 88 953 A N < - 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