==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 27-APR-10 3MPP . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE G; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR J.M.SCHMITT,D.B.LACY . 403 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18909.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 257 63.8 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 . 163 40.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 4 1.0 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 . 38 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 4.0 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 1 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 . 6 4 6 6 4 2 4 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 . 3 1 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 1 867 G S 0 0 66 0, 0.0 2,-0.4 0, 0.0 197,-0.0 0.000 360.0 360.0 360.0-113.2 -11.6 27.5 41.3 2 868 G N - 0 0 97 1,-0.0 193,-0.8 2,-0.0 2,-0.1 -0.857 360.0 -99.9-108.5 138.0 -8.7 26.2 43.4 3 869 G A E -A 194 0A 11 -2,-0.4 191,-0.3 1,-0.2 3,-0.2 -0.322 21.1-161.5 -58.7 122.1 -7.4 22.7 43.3 4 870 G I E S+ 0 0 46 189,-2.2 2,-0.3 1,-0.3 190,-0.2 0.801 83.6 4.4 -64.7 -33.4 -8.6 20.6 46.2 5 871 G L E -A 193 0A 0 188,-1.4 188,-3.1 13,-0.1 2,-0.3 -0.976 64.5-179.6-156.6 136.9 -5.8 18.2 45.5 6 872 G S E -A 192 0A 12 -2,-0.3 11,-2.9 186,-0.2 12,-0.6 -0.942 18.9-143.0-144.7 122.1 -2.8 18.2 43.1 7 873 G L E +H 16 0B 8 184,-2.4 2,-0.4 -2,-0.3 184,-0.3 -0.708 25.4 170.1 -87.1 128.6 -0.2 15.4 42.8 8 874 G S E -H 15 0B 4 7,-2.3 7,-3.4 -2,-0.5 2,-0.9 -0.997 31.4-140.8-134.4 142.8 3.3 16.5 42.1 9 875 G Y E +H 14 0B 49 28,-0.5 2,-0.6 -2,-0.4 5,-0.3 -0.847 34.2 175.1-100.1 95.2 6.5 14.4 42.1 10 876 G R E > -H 13 0B 125 3,-2.0 3,-1.4 -2,-0.9 27,-0.1 -0.908 58.4 -24.1-110.4 119.3 9.0 16.9 43.7 11 877 G G T 3 S- 0 0 76 -2,-0.6 -1,-0.2 1,-0.3 3,-0.1 0.895 128.2 -38.3 51.7 54.0 12.5 15.9 44.5 12 878 G G T 3 S+ 0 0 56 -3,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.339 123.2 89.6 86.6 -7.1 12.2 12.2 44.9 13 879 G R E < S-H 10 0B 170 -3,-1.4 -3,-2.0 2,-0.0 2,-0.6 -0.955 70.6-130.5-129.8 144.1 8.8 12.3 46.6 14 880 G L E +H 9 0B 21 -2,-0.4 -5,-0.2 -5,-0.3 2,-0.2 -0.812 42.8 169.5 -85.6 119.8 5.1 12.4 45.6 15 881 G I E -H 8 0B 51 -7,-3.4 -7,-2.3 -2,-0.6 2,-0.7 -0.751 42.0-106.6-126.4 171.8 3.4 15.3 47.4 16 882 G D E > -H 7 0B 20 6,-0.4 3,-0.8 -2,-0.2 5,-0.3 -0.900 25.5-174.7 -99.1 107.2 0.1 17.2 47.4 17 883 G S T 3 + 0 0 41 -11,-2.9 -10,-0.1 -2,-0.7 -1,-0.1 0.520 69.5 88.7 -77.5 -5.1 0.9 20.6 45.8 18 884 G S T 3 S- 0 0 20 -12,-0.6 -1,-0.2 1,-0.1 -13,-0.1 0.845 93.6-130.7 -59.6 -37.3 -2.7 21.6 46.8 19 885 G G S < S+ 0 0 72 -3,-0.8 -1,-0.1 -13,-0.2 -2,-0.1 0.475 83.8 108.3 89.7 5.0 -1.6 22.8 50.2 20 886 G Y S S- 0 0 145 -16,-0.1 -3,-0.1 -17,-0.1 -16,-0.0 0.362 86.5-124.6 -94.1 2.6 -4.5 20.8 51.6 21 887 G G - 0 0 56 -5,-0.3 -16,-0.1 1,-0.2 -4,-0.1 0.731 38.0-179.4 67.8 27.9 -1.9 18.4 53.1 22 888 G A - 0 0 12 32,-0.1 2,-0.4 1,-0.1 -6,-0.4 -0.306 24.8-129.2 -55.8 142.7 -3.1 15.1 51.6 23 889 G T E -I 53 0C 85 30,-3.5 30,-3.7 -8,-0.1 2,-0.5 -0.857 19.1-144.4-101.7 134.6 -0.9 12.2 52.7 24 890 G M E -I 52 0C 42 -2,-0.4 2,-0.5 -10,-0.2 28,-0.2 -0.841 13.3-170.0-107.2 128.4 0.5 9.9 50.0 25 891 G N E -I 51 0C 97 26,-2.4 26,-2.6 -2,-0.5 2,-0.5 -0.969 13.8-168.4-111.8 125.5 1.1 6.1 50.3 26 892 G V E -I 50 0C 52 -2,-0.5 24,-0.2 24,-0.2 22,-0.1 -0.956 13.3-136.3-123.3 123.7 3.1 4.6 47.4 27 893 G G > - 0 0 16 22,-3.2 3,-0.7 -2,-0.5 21,-0.1 -0.122 26.9-111.8 -66.4 170.8 3.5 0.9 46.6 28 894 G S T 3 S+ 0 0 110 1,-0.2 20,-0.2 20,-0.0 -1,-0.1 0.572 108.8 63.7 -82.6 -10.7 6.9 -0.5 45.7 29 895 G D T 3 S+ 0 0 54 18,-2.9 14,-0.6 20,-0.1 2,-0.4 -0.047 76.0 108.4-107.8 30.9 5.8 -1.3 42.1 30 896 G V E < -B 42 0A 16 -3,-0.7 2,-0.4 17,-0.2 12,-0.2 -0.894 56.4-148.3-104.9 136.3 5.2 2.3 40.9 31 897 G I E -B 41 0A 67 10,-1.6 10,-2.6 -2,-0.4 2,-0.3 -0.879 17.1-173.8-104.6 136.1 7.6 4.0 38.5 32 898 G F E -B 40 0A 47 -2,-0.4 2,-0.3 8,-0.2 8,-0.2 -0.878 10.8-174.3-121.7 154.4 8.2 7.7 38.6 33 899 G N E -B 39 0A 38 6,-1.9 6,-2.2 -2,-0.3 5,-0.4 -0.960 28.1-130.3-137.9 162.0 10.1 10.2 36.5 34 900 G D + 0 0 130 -2,-0.3 2,-0.3 4,-0.2 -23,-0.1 0.082 56.4 136.4 -99.1 23.8 10.7 13.9 37.2 35 901 G I S > S- 0 0 35 4,-0.1 3,-0.7 2,-0.1 2,-0.4 -0.559 86.4 -24.4 -67.8 129.8 9.6 15.2 33.8 36 902 G G T 3 S- 0 0 73 -2,-0.3 3,-0.1 1,-0.2 -28,-0.0 -0.519 132.2 -33.7 62.7-117.5 7.5 18.3 34.4 37 903 G N T 3 S- 0 0 52 1,-0.5 -28,-0.5 -2,-0.4 -1,-0.2 -0.061 119.3 -91.3-151.2 53.5 6.2 17.6 37.9 38 904 G G < - 0 0 6 -3,-0.7 152,-0.6 -30,-0.4 -1,-0.5 0.482 35.8-109.7-135.3-123.8 6.2 14.7 37.2 39 905 G Q E -BC 33 189A 6 -6,-2.2 -6,-1.9 150,-0.1 2,-0.3 -0.989 18.1-163.6-137.4 145.9 4.9 11.4 35.8 40 906 G F E -BC 32 188A 9 148,-2.7 148,-2.7 -2,-0.3 2,-0.5 -0.983 8.4-148.1-132.3 150.5 3.9 8.0 37.2 41 907 G K E -BC 31 187A 27 -10,-2.6 -10,-1.6 -2,-0.3 2,-0.6 -0.940 6.1-154.9-115.8 123.2 3.4 4.5 35.8 42 908 G L E -BC 30 186A 0 144,-2.8 144,-1.7 -2,-0.5 2,-0.2 -0.880 14.2-165.5 -94.6 123.3 0.9 2.0 37.2 43 909 G N E - C 0 185A 31 -14,-0.6 2,-1.6 -2,-0.6 133,-0.5 -0.473 38.3 -89.7 -96.3 174.0 1.7 -1.6 36.4 44 910 G N S S+ 0 0 41 140,-0.7 2,-0.3 138,-0.4 140,-0.1 -0.529 89.1 97.0 -91.2 73.6 -0.6 -4.6 36.8 45 911 G S S > S- 0 0 45 -2,-1.6 3,-1.7 3,-0.3 131,-0.3 -0.989 79.2-119.6-154.1 150.7 0.1 -5.5 40.4 46 912 G E T 3 S+ 0 0 152 -2,-0.3 -19,-0.1 1,-0.3 -1,-0.1 0.759 116.1 57.5 -62.4 -24.3 -1.3 -4.9 43.9 47 913 G N T 3 S+ 0 0 95 1,-0.2 -18,-2.9 -20,-0.1 2,-1.1 0.494 87.0 81.4 -87.3 -1.2 2.0 -3.4 44.7 48 914 G S S < S+ 0 0 0 -3,-1.7 128,-0.5 -20,-0.2 2,-0.3 -0.742 74.3 114.7-101.0 82.1 1.7 -0.8 42.0 49 915 G N - 0 0 30 -2,-1.1 -22,-3.2 126,-0.1 2,-0.4 -0.988 47.3-159.0-151.0 156.3 -0.5 1.6 43.7 50 916 G I E -IJ 26 174C 0 124,-2.1 124,-3.6 -2,-0.3 2,-0.5 -0.995 10.1-164.0-134.9 133.2 -0.9 5.1 45.2 51 917 G T E -IJ 25 173C 16 -26,-2.6 -26,-2.4 -2,-0.4 2,-0.8 -0.983 8.8-152.8-116.0 126.4 -3.4 6.2 47.8 52 918 G A E -IJ 24 172C 0 120,-2.7 120,-1.8 -2,-0.5 2,-0.8 -0.895 12.2-158.6 -92.8 111.5 -4.1 9.9 48.3 53 919 G H E IJ 23 171C 68 -30,-3.7 -30,-3.5 -2,-0.8 118,-0.2 -0.848 360.0 360.0 -93.6 111.5 -5.2 10.1 52.0 54 920 G Q 0 0 102 116,-2.6 -32,-0.1 -2,-0.8 -33,-0.1 -0.792 360.0 360.0-108.1 360.0 -7.2 13.4 52.2 55 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 56 931 G D 0 0 125 0, 0.0 2,-0.4 0, 0.0 89,-0.1 0.000 360.0 360.0 360.0 5.7 -22.3 17.4 43.9 57 932 G N + 0 0 34 138,-0.2 2,-0.3 85,-0.1 85,-0.2 -0.903 360.0 116.0-129.1 105.7 -20.1 19.9 42.0 58 933 G F E -D 141 0A 42 83,-1.2 83,-1.6 -2,-0.4 2,-0.3 -0.965 42.3-136.4-157.1 173.0 -16.5 19.0 41.3 59 934 G S E -DE 140 194A 0 135,-2.0 135,-2.7 -2,-0.3 2,-0.4 -0.991 4.4-153.9-139.4 144.8 -14.0 18.4 38.5 60 935 G I E +DE 139 193A 0 79,-2.9 79,-3.1 -2,-0.3 2,-0.4 -0.973 17.3 179.0-118.5 133.6 -11.3 15.8 37.8 61 936 G N E +DE 138 192A 3 131,-2.4 131,-3.1 -2,-0.4 2,-0.3 -1.000 16.0 129.3-138.3 132.8 -8.3 16.6 35.6 62 937 G F E -D 137 0A 0 75,-2.1 75,-2.8 -2,-0.4 2,-0.3 -0.955 45.0-117.8-167.2 164.4 -5.3 14.6 34.6 63 938 G W E -DE 136 189A 4 126,-2.6 126,-1.8 -2,-0.3 2,-0.3 -0.860 29.7-164.2-109.3 149.7 -3.4 13.5 31.5 64 939 G V E -DE 135 188A 2 71,-2.2 71,-1.6 -2,-0.3 2,-0.4 -0.966 15.1-163.8-135.0 148.2 -3.0 9.8 30.6 65 940 G R E - 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