==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 14-JAN-09 3FUQ . COMPND 2 MOLECULE: BONT/F (NEUROTOXIN TYPE F); . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Z.FU,C.CHEN,J.T.BARBIERI,J.-J.P.KIM,M.R.BALDWIN . 399 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17383.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 268 67.2 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 . 164 41.1 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 . 6 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 2.3 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 . 49 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 2.5 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 1 0 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 4 3 7 3 5 2 2 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 . 1 2 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 1 868 A D 0 0 143 0, 0.0 17,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -57.1 -8.4 13.5 9.8 2 869 A N + 0 0 107 3,-0.1 200,-0.4 0, 0.0 2,-0.1 0.170 360.0 140.5-170.8 27.1 -9.4 13.3 13.5 3 870 A S - 0 0 11 198,-0.1 198,-0.2 1,-0.1 3,-0.1 -0.464 49.6-138.8 -77.0 152.7 -6.4 12.1 15.5 4 871 A I S S+ 0 0 3 196,-2.0 2,-0.3 1,-0.3 197,-0.2 0.368 93.2 25.2 -91.9 2.6 -5.8 13.6 18.9 5 872 A L E +A 200 0A 0 195,-0.9 195,-2.0 15,-0.1 2,-0.3 -0.843 64.1 172.1-165.2 125.6 -2.1 13.7 18.2 6 873 A D E -A 199 0A 8 -2,-0.3 11,-1.8 193,-0.2 2,-0.5 -0.824 16.4-157.1-145.5 100.1 -0.3 13.8 14.9 7 874 A M E +H 16 0B 4 191,-1.9 191,-0.4 -2,-0.3 2,-0.3 -0.679 19.9 162.5 -87.7 126.1 3.4 14.4 14.7 8 875 A R E -H 15 0B 43 7,-2.3 7,-2.7 -2,-0.5 2,-0.6 -0.877 36.8-125.5-131.0 161.2 5.1 15.8 11.6 9 876 A Y E +H 14 0B 27 -2,-0.3 2,-0.4 5,-0.2 5,-0.3 -0.948 43.2 159.8-112.3 110.6 8.5 17.4 11.1 10 877 A E E > +H 13 0B 94 3,-2.6 3,-0.6 -2,-0.6 -2,-0.1 -0.994 57.0 3.2-135.8 141.4 8.1 20.8 9.5 11 878 A N T 3 S- 0 0 129 -2,-0.4 -1,-0.2 1,-0.2 3,-0.1 0.927 130.5 -51.9 52.3 52.6 10.3 23.8 9.3 12 879 A N T 3 S+ 0 0 111 -3,-0.1 2,-0.3 1,-0.1 -1,-0.2 0.756 124.2 74.2 57.9 30.5 13.2 22.1 11.1 13 880 A K E < S-H 10 0B 108 -3,-0.6 -3,-2.6 12,-0.0 2,-0.2 -0.977 80.9-105.3-164.5 154.2 11.2 21.0 14.1 14 881 A F E +H 9 0B 14 -2,-0.3 2,-0.3 -5,-0.3 10,-0.3 -0.584 41.3 178.9 -81.5 148.5 8.6 18.4 15.2 15 882 A I E -H 8 0B 67 -7,-2.7 -7,-2.3 -2,-0.2 2,-1.3 -0.995 36.1-122.6-153.3 146.0 5.0 19.6 15.6 16 883 A D E > -H 7 0B 13 6,-0.5 3,-1.6 -2,-0.3 5,-0.4 -0.730 28.1-178.0 -89.7 90.3 1.6 18.3 16.5 17 884 A I T 3 + 0 0 70 -11,-1.8 -1,-0.2 -2,-1.3 -10,-0.1 0.407 67.4 86.0 -70.9 2.9 -0.4 19.3 13.5 18 885 A S T 3 S- 0 0 37 -12,-0.4 -1,-0.3 4,-0.1 -11,-0.1 0.708 92.9-137.3 -74.4 -17.5 -3.6 17.9 15.0 19 886 A G S < S+ 0 0 71 -3,-1.6 -2,-0.1 -13,-0.2 -1,-0.1 0.667 70.3 122.9 70.2 15.4 -3.9 21.2 16.6 20 887 A Y S S- 0 0 100 -4,-0.1 37,-0.1 -17,-0.1 -3,-0.1 0.770 82.9-105.6 -78.8 -27.1 -4.9 19.4 19.8 21 888 A G + 0 0 37 -5,-0.4 2,-0.3 1,-0.3 35,-0.1 0.714 63.1 146.3 114.8 21.4 -2.1 21.0 21.7 22 889 A S - 0 0 8 -6,-0.1 -6,-0.5 33,-0.1 2,-0.4 -0.671 36.9-139.1 -90.2 146.6 0.8 18.6 22.4 23 890 A N E -I 53 0C 120 30,-2.1 30,-3.6 -2,-0.3 2,-0.4 -0.819 13.9-158.5-105.1 144.8 4.4 20.0 22.5 24 891 A I E -I 52 0C 31 -2,-0.4 2,-0.3 -10,-0.3 28,-0.2 -0.969 9.5-178.9-127.9 138.4 7.3 18.2 21.0 25 892 A S E -I 51 0C 65 26,-2.8 26,-3.1 -2,-0.4 2,-0.3 -0.916 14.3-143.3-132.4 159.3 11.1 18.5 21.7 26 893 A I E -I 50 0C 85 -2,-0.3 2,-0.4 24,-0.2 24,-0.2 -0.868 10.7-166.1-119.8 153.3 14.3 17.0 20.4 27 894 A N E -I 49 0C 92 22,-2.3 22,-1.8 -2,-0.3 2,-0.1 -0.995 53.4 -22.6-143.2 134.1 17.4 16.1 22.3 28 895 A G E S-I 48 0C 38 -2,-0.4 2,-0.6 20,-0.2 20,-0.3 -0.368 112.6 -11.3 70.4-145.4 20.8 15.2 20.9 29 896 A D + 0 0 107 18,-2.6 2,-0.5 -2,-0.1 14,-0.5 -0.827 60.3 174.6-101.8 117.2 21.2 13.9 17.4 30 897 A V - 0 0 20 -2,-0.6 2,-0.2 12,-0.1 12,-0.2 -0.980 27.5-131.9-120.7 117.6 18.0 12.9 15.5 31 898 A Y E -B 41 0A 114 10,-2.0 10,-2.3 -2,-0.5 2,-0.5 -0.499 18.2-163.5 -72.3 132.1 18.4 12.0 11.8 32 899 A I E -B 40 0A 29 -2,-0.2 8,-0.2 8,-0.2 5,-0.1 -0.976 20.1-125.4-118.9 123.6 16.1 13.6 9.3 33 900 A Y - 0 0 28 6,-2.8 6,-0.2 -2,-0.5 0, 0.0 -0.397 8.9-148.8 -65.9 140.5 15.7 12.1 5.9 34 901 A S S S+ 0 0 98 1,-0.2 3,-0.3 -2,-0.1 -1,-0.1 0.847 96.5 49.9 -78.6 -35.2 16.3 14.5 3.0 35 902 A T S S+ 0 0 43 1,-0.3 2,-0.3 2,-0.1 -1,-0.2 0.782 129.9 16.7 -74.7 -27.6 13.8 12.8 0.6 36 903 A N > - 0 0 13 3,-0.2 3,-2.3 1,-0.1 -3,-0.5 -0.784 66.4-163.4-149.5 98.3 11.0 12.8 3.2 37 904 A R T 3 S+ 0 0 107 -3,-0.3 -4,-0.1 1,-0.3 -3,-0.1 0.599 87.0 68.9 -58.7 -15.1 11.5 15.1 6.2 38 905 A N T 3 S+ 0 0 28 -6,-0.1 2,-0.6 -30,-0.1 159,-0.5 0.560 83.4 84.2 -82.3 -7.5 8.8 13.2 8.1 39 906 A Q E < + C 0 196A 2 -3,-2.3 -6,-2.8 -6,-0.2 2,-0.3 -0.855 61.8 171.2 -96.8 121.9 11.1 10.2 8.3 40 907 A F E -BC 32 195A 4 155,-2.5 155,-2.7 -2,-0.6 2,-0.4 -0.931 20.1-144.7-130.8 156.7 13.5 10.5 11.3 41 908 A G E -BC 31 194A 5 -10,-2.3 -10,-2.0 -2,-0.3 2,-0.4 -0.937 4.9-159.8-124.7 145.9 16.0 8.2 13.0 42 909 A I E - C 0 193A 1 151,-2.1 151,-1.7 -2,-0.4 2,-0.2 -0.937 14.3-139.4-121.9 145.9 17.1 7.7 16.6 43 910 A Y E - C 0 192A 62 -14,-0.5 141,-0.5 -2,-0.4 149,-0.2 -0.673 9.0-148.2-106.2 160.9 20.4 6.1 17.8 44 911 A S S S+ 0 0 27 147,-2.3 142,-0.2 -2,-0.2 148,-0.1 0.710 90.4 48.8 -97.1 -24.1 21.2 3.8 20.7 45 912 A S S S+ 0 0 80 146,-0.4 -1,-0.1 2,-0.1 145,-0.1 0.432 110.3 35.9-101.2 1.8 24.8 4.9 21.7 46 913 A K S S- 0 0 116 -17,-0.1 -3,-0.2 2,-0.1 -1,-0.0 -0.983 102.4 -66.0-149.6 157.5 24.5 8.7 21.9 47 914 A P S S+ 0 0 94 0, 0.0 -18,-2.6 0, 0.0 2,-0.2 -0.209 71.5 141.2 -46.7 120.7 22.1 11.3 23.1 48 915 A S E +I 28 0C 2 -20,-0.3 136,-0.3 -5,-0.1 2,-0.3 -0.799 14.7 126.2-167.5 119.1 19.2 11.0 20.6 49 916 A E E -I 27 0C 45 -22,-1.8 -22,-2.3 -2,-0.2 2,-0.4 -0.973 39.5-142.9-173.2 159.5 15.5 11.3 21.3 50 917 A V E -IJ 26 182C 0 132,-1.9 132,-3.6 -2,-0.3 2,-0.5 -1.000 23.1-165.5-131.1 129.1 12.2 12.9 20.5 51 918 A N E -IJ 25 181C 24 -26,-3.1 -26,-2.8 -2,-0.4 2,-0.6 -0.971 11.5-158.7-126.7 127.9 9.7 13.7 23.2 52 919 A I E -IJ 24 180C 0 128,-2.5 128,-1.9 -2,-0.5 2,-1.1 -0.890 9.8-153.2-100.3 119.7 6.1 14.6 23.0 53 920 A A E -IJ 23 179C 40 -30,-3.6 -30,-2.1 -2,-0.6 126,-0.2 -0.848 31.4-133.0 -92.4 100.5 4.8 16.3 26.1 54 921 A Q - 0 0 13 124,-2.0 5,-0.1 -2,-1.1 -32,-0.1 -0.254 14.7-104.7 -61.5 140.2 1.2 15.2 25.8 55 922 A N > - 0 0 39 1,-0.1 3,-2.2 3,-0.1 4,-0.3 -0.358 34.4-118.2 -59.9 140.3 -1.7 17.7 26.2 56 923 A N G > S+ 0 0 136 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.835 111.0 64.6 -53.5 -33.4 -3.2 17.0 29.6 57 924 A D G 3 S+ 0 0 120 1,-0.3 -1,-0.3 -37,-0.1 -2,-0.1 0.625 102.8 45.8 -68.6 -13.5 -6.5 16.1 27.9 58 925 A I G < S+ 0 0 0 -3,-2.2 2,-1.9 1,-0.1 -1,-0.3 0.286 80.0 103.6-109.9 8.4 -5.0 13.0 26.2 59 926 A I < - 0 0 24 -3,-1.5 -1,-0.1 -4,-0.3 119,-0.1 -0.599 68.4-158.6 -87.8 76.3 -3.2 11.8 29.3 60 927 A Y + 0 0 34 -2,-1.9 116,-1.6 1,-0.1 -2,-0.1 -0.144 27.1 164.8 -57.8 150.5 -5.8 9.1 29.8 61 928 A N + 0 0 66 114,-0.2 113,-0.3 39,-0.0 -1,-0.1 0.607 41.7 80.5-134.1 -51.0 -6.3 7.5 33.2 62 929 A G S S- 0 0 41 111,-0.2 112,-2.1 1,-0.1 -2,-0.0 0.494 80.0-105.0 -50.8-163.0 -9.5 5.6 33.6 63 930 A R S S+ 0 0 136 110,-0.2 -1,-0.1 1,-0.1 108,-0.1 0.291 104.4 52.1-114.5 9.4 -10.6 2.1 32.6 64 931 A Y + 0 0 144 110,-0.1 2,-0.7 2,-0.1 86,-0.2 0.523 67.4 114.5-125.8 -5.2 -12.9 2.8 29.6 65 932 A Q - 0 0 72 109,-0.1 2,-0.2 85,-0.1 138,-0.1 -0.566 51.9-150.8 -75.5 109.2 -11.1 5.1 27.1 66 933 A N + 0 0 43 -2,-0.7 2,-0.3 136,-0.2 83,-0.2 -0.511 25.5 166.5 -75.3 146.2 -10.5 3.3 23.8 67 934 A F E -D 148 0A 7 81,-1.1 81,-2.1 135,-0.2 2,-0.3 -0.986 20.1-161.4-156.3 160.0 -7.4 4.5 21.9 68 935 A S E -DE 147 201A 0 133,-2.1 133,-2.9 -2,-0.3 2,-0.3 -0.952 4.2-157.1-140.9 158.5 -5.2 3.5 19.0 69 936 A I E -DE 146 200A 0 77,-2.3 77,-2.5 -2,-0.3 2,-0.3 -0.987 9.6-174.7-137.3 146.6 -1.7 4.4 17.8 70 937 A S E +DE 145 199A 0 129,-1.9 129,-2.5 -2,-0.3 2,-0.3 -0.990 16.4 136.3-142.0 150.5 -0.2 4.1 14.3 71 938 A F E -D 144 0A 1 73,-1.9 73,-3.3 -2,-0.3 2,-0.4 -0.938 42.8-113.9-179.4 162.3 3.3 4.7 12.9 72 939 A W E -DE 143 196A 12 124,-2.4 124,-1.7 -2,-0.3 2,-0.3 -0.871 29.0-168.8-110.1 148.9 5.8 3.2 10.4 73 940 A V E -DE 142 195A 2 69,-2.2 69,-2.9 -2,-0.4 2,-0.5 -0.987 10.7-154.9-137.8 143.8 9.1 1.9 11.7 74 941 A R E -DE 141 194A 13 120,-2.6 120,-2.7 -2,-0.3 67,-0.2 -0.978 11.3-171.9-124.8 120.5 12.2 0.8 9.8 75 942 A I - 0 0 0 65,-0.5 64,-2.9 -2,-0.5 65,-0.3 -0.940 19.1-131.9-116.9 114.7 14.6 -1.7 11.4 76 943 A P - 0 0 6 0, 0.0 322,-0.2 0, 0.0 63,-0.1 -0.089 41.3 -82.6 -57.7 159.8 17.9 -2.5 9.8 77 944 A K - 0 0 2 320,-2.4 2,-0.4 61,-0.1 322,-0.1 -0.418 45.8-123.9 -64.6 137.7 19.0 -6.1 9.4 78 945 A Y + 0 0 1 192,-0.2 -1,-0.1 1,-0.1 113,-0.0 -0.749 38.8 165.2 -84.5 132.0 20.5 -7.5 12.6 79 946 A F + 0 0 63 -2,-0.4 2,-0.4 192,-0.0 -1,-0.1 0.281 43.9 80.1-132.4 13.9 24.0 -8.8 12.0 80 947 A N S >> S- 0 0 49 1,-0.1 3,-1.9 190,-0.1 4,-0.6 -0.937 73.5-127.5-125.8 148.0 25.6 -9.3 15.4 81 948 A K G >4 S+ 0 0 172 -2,-0.4 3,-1.2 1,-0.3 4,-0.3 0.841 107.9 68.4 -55.5 -35.0 25.4 -11.9 18.1 82 949 A V G 34 S+ 0 0 73 1,-0.2 3,-0.3 2,-0.1 -1,-0.3 0.734 94.0 58.0 -58.1 -24.7 24.6 -9.2 20.6 83 950 A N G X4 S+ 0 0 3 -3,-1.9 3,-0.9 1,-0.2 24,-0.8 0.752 81.1 90.8 -78.9 -25.6 21.2 -8.6 18.9 84 951 A L T << S+ 0 0 57 -3,-1.2 -1,-0.2 -4,-0.6 -2,-0.1 0.748 104.3 7.6 -41.8 -49.2 19.9 -12.1 19.3 85 952 A N T 3 S+ 0 0 145 -4,-0.3 2,-0.3 -3,-0.3 -1,-0.3 -0.560 94.0 117.4-140.3 73.2 18.1 -11.9 22.7 86 953 A N < - 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M 0 109C 9 3,-1.6 3,-2.7 -2,-0.3 -19,-0.1 -0.932 57.7 -53.0-166.4 164.2 14.0 -7.5 19.8 107 974 A Y T 3 S- 0 0 30 -24,-0.8 3,-0.0 1,-0.3 21,-0.0 -0.247 128.1 -2.6 -47.2 129.2 15.6 -9.7 17.2 108 975 A N T 3 S+ 0 0 30 1,-0.1 20,-1.9 19,-0.1 2,-0.3 0.675 120.5 94.6 58.8 21.9 12.7 -10.8 14.9 109 976 A K E < -MN 106 127C 73 -3,-2.7 -3,-1.6 18,-0.2 2,-0.5 -0.996 51.8-164.5-151.8 149.6 10.0 -9.0 16.9 110 977 A I E -MN 105 126C 1 16,-1.7 16,-2.5 -2,-0.3 2,-0.4 -0.999 31.4-161.5-124.2 121.4 7.9 -5.8 17.3 111 978 A I E -MN 104 125C 6 -7,-3.6 -7,-3.0 -2,-0.5 2,-0.4 -0.921 15.1-166.3-120.6 130.4 6.4 -5.7 20.8 112 979 A W E -MN 103 124C 1 12,-2.9 12,-2.2 -2,-0.4 2,-0.4 -0.913 10.0-169.9-110.1 134.3 3.4 -3.8 22.2 113 980 A T E -MN 102 123C 7 -11,-2.3 -11,-1.6 -2,-0.4 2,-0.4 -0.990 7.7-177.8-130.1 127.7 2.9 -3.6 26.0 114 981 A L E +MN 101 122C 0 8,-2.4 8,-2.2 -2,-0.4 2,-0.3 -0.990 13.1 174.2-122.5 128.7 -0.2 -2.3 27.8 115 982 A Q E -MN 100 121C 41 -15,-2.9 -15,-2.8 -2,-0.4 60,-0.3 -0.990 19.5-141.7-139.7 145.2 -0.2 -2.2 31.6 116 983 A D > - 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