==== 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 16-AUG-10 3OGG . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE D; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Y.ZHANG,X.GAO,L.QIN,G.W.BUCHKO,H.ROBINSON,S.M.VARNUM . 404 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18508.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 263 65.1 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 . 152 37.6 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 . 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 . 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 . 44 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 3.0 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 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 . 6 4 3 8 3 2 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 0 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 1 863 A S > 0 0 125 0, 0.0 3,-1.0 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 -22.4 6.4 32.1 12.4 2 864 A I G > + 0 0 22 1,-0.2 3,-1.8 2,-0.2 4,-0.2 0.931 360.0 58.8 -51.4 -44.0 9.8 30.6 12.6 3 865 A N G > S+ 0 0 92 1,-0.3 3,-1.6 2,-0.2 -1,-0.2 0.693 85.7 77.6 -63.0 -18.0 10.7 34.0 14.0 4 866 A D G < S+ 0 0 127 -3,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.774 90.5 55.1 -61.6 -26.5 8.2 33.4 16.8 5 867 A S G < S+ 0 0 14 -3,-1.8 197,-2.6 -4,-0.4 -1,-0.3 0.435 77.3 123.7 -89.5 2.6 10.7 31.2 18.6 6 868 A K E < +A 201 0A 26 -3,-1.6 195,-0.3 195,-0.2 3,-0.1 -0.475 28.3 170.6 -64.5 125.2 13.4 33.8 18.6 7 869 A I E S+ 0 0 48 193,-3.0 2,-0.3 1,-0.4 194,-0.2 0.359 72.3 24.0-116.9 -1.0 14.6 34.4 22.1 8 870 A L E +A 200 0A 1 192,-1.3 192,-2.5 13,-0.1 -1,-0.4 -0.869 63.1 170.6-156.6 131.9 17.6 36.6 21.2 9 871 A S E -A 199 0A 3 -2,-0.3 11,-2.6 190,-0.2 2,-0.8 -0.850 19.8-152.6-145.6 108.8 18.1 38.6 18.1 10 872 A L E +H 19 0B 2 188,-2.5 188,-0.4 -2,-0.3 2,-0.3 -0.709 32.0 157.9 -86.8 113.0 21.0 41.1 17.7 11 873 A Q E -H 18 0B 52 7,-2.9 7,-2.8 -2,-0.8 2,-0.6 -0.953 43.7-109.7-136.3 154.6 20.0 43.8 15.3 12 874 A N E +H 17 0B 16 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.749 40.4 167.7 -91.2 119.2 21.0 47.4 14.6 13 875 A K E > -H 16 0B 114 3,-2.8 3,-1.4 -2,-0.6 -2,-0.0 -0.998 69.8 -8.7-133.7 127.8 18.5 50.0 15.7 14 876 A K T 3 S- 0 0 201 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.913 130.3 -55.9 49.1 46.1 19.2 53.7 15.9 15 877 A N T 3 S+ 0 0 141 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.680 118.7 102.2 64.1 21.3 22.9 52.9 15.3 16 878 A A E < S-H 13 0B 43 -3,-1.4 -3,-2.8 -5,-0.1 2,-0.7 -0.975 73.4-121.5-130.4 150.2 23.2 50.5 18.3 17 879 A L E +H 12 0B 4 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.820 48.7 160.4 -90.8 117.0 23.3 46.8 18.4 18 880 A V E -H 11 0B 51 -7,-2.8 -7,-2.9 -2,-0.7 2,-0.7 -0.847 47.3 -97.3-132.4 166.0 20.4 45.6 20.6 19 881 A D E +H 10 0B 19 6,-0.5 3,-0.3 -2,-0.3 5,-0.2 -0.792 35.1 175.2 -83.2 117.2 18.2 42.6 21.3 20 882 A T + 0 0 51 -11,-2.6 -1,-0.1 -2,-0.7 -10,-0.1 0.222 54.2 97.7-106.8 12.8 15.0 42.9 19.3 21 883 A S S S- 0 0 28 -12,-0.2 -1,-0.1 -14,-0.1 -13,-0.1 0.724 98.5-112.9 -69.8 -22.5 13.5 39.5 20.2 22 884 A G S S+ 0 0 57 -3,-0.3 -1,-0.1 -13,-0.1 -2,-0.1 0.168 96.1 100.9 105.3 -14.7 11.4 41.2 22.9 23 885 A Y S S- 0 0 128 -16,-0.0 34,-0.3 1,-0.0 -3,-0.1 0.425 81.9-131.4 -91.0 -0.7 13.3 39.5 25.8 24 886 A N - 0 0 123 -5,-0.2 -4,-0.1 1,-0.2 -16,-0.1 0.806 31.5-178.4 64.4 36.9 15.4 42.5 26.7 25 887 A A - 0 0 13 31,-0.1 -6,-0.5 1,-0.1 2,-0.5 -0.391 31.9-115.9 -60.0 146.4 18.9 41.0 26.8 26 888 A E E -I 55 0C 92 29,-2.5 29,-2.5 -8,-0.1 2,-0.5 -0.768 30.5-163.9 -81.9 130.8 21.5 43.6 27.8 27 889 A V E -I 54 0C 30 -2,-0.5 2,-0.7 27,-0.2 27,-0.2 -0.960 5.8-170.5-121.9 113.2 24.0 44.1 24.9 28 890 A R E -I 53 0C 141 25,-3.2 25,-2.5 -2,-0.5 2,-0.5 -0.894 8.3-162.7-108.1 105.8 27.3 45.8 25.8 29 891 A V E -I 52 0C 43 -2,-0.7 23,-0.2 23,-0.2 -2,-0.0 -0.772 25.1-111.8 -92.6 127.8 29.2 46.7 22.6 30 892 A G > - 0 0 26 21,-2.6 3,-1.5 -2,-0.5 -1,-0.1 -0.172 27.4-115.4 -55.0 147.3 32.9 47.5 23.0 31 893 A D T 3 S+ 0 0 165 1,-0.3 -1,-0.1 3,-0.0 19,-0.1 0.787 113.1 42.4 -59.7 -30.3 33.8 51.1 22.3 32 894 A N T 3 S+ 0 0 118 17,-0.1 2,-0.5 19,-0.1 -1,-0.3 0.424 83.3 116.6 -98.3 -0.4 36.0 50.2 19.3 33 895 A V < - 0 0 13 -3,-1.5 2,-0.5 18,-0.2 12,-0.1 -0.565 60.0-139.4 -74.7 121.1 33.7 47.6 17.7 34 896 A Q E -B 44 0A 106 10,-0.6 10,-1.7 -2,-0.5 2,-0.3 -0.711 20.3-163.8 -86.7 125.4 32.4 48.8 14.3 35 897 A L E +B 43 0A 39 -2,-0.5 8,-0.2 1,-0.2 6,-0.1 -0.741 59.9 11.2-105.3 152.1 28.8 48.0 13.6 36 898 A N S S+ 0 0 69 6,-2.0 -1,-0.2 -2,-0.3 4,-0.1 0.914 73.4 137.2 54.1 53.7 26.9 48.0 10.3 37 899 A T S S+ 0 0 65 2,-0.3 3,-0.1 -3,-0.3 -1,-0.1 0.712 84.9 2.0-100.1 -27.3 29.8 48.3 7.9 38 900 A I S S+ 0 0 33 1,-0.6 2,-0.3 191,-0.0 -3,-0.0 0.637 137.1 21.9-123.1 -52.0 28.7 45.7 5.3 39 901 A Y S > S- 0 0 6 1,-0.1 3,-1.9 190,-0.1 -1,-0.6 -0.916 82.9-111.7-121.2 151.2 25.3 44.4 6.4 40 902 A T T 3 S+ 0 0 71 -2,-0.3 -4,-0.1 1,-0.3 -1,-0.1 0.840 114.1 38.5 -50.0 -46.5 22.8 46.2 8.7 41 903 A N T 3 S+ 0 0 22 -30,-0.1 156,-1.1 -6,-0.1 157,-0.4 -0.028 95.1 117.4-101.4 32.9 23.1 43.8 11.6 42 904 A D E < - C 0 196A 0 -3,-1.9 -6,-2.0 154,-0.2 2,-0.3 -0.492 40.1-169.3 -97.1 163.2 26.8 43.1 11.4 43 905 A F E -BC 35 195A 0 152,-2.0 152,-2.2 -8,-0.2 2,-0.5 -0.980 14.4-137.9-147.0 150.5 29.8 43.7 13.7 44 906 A K E -BC 34 194A 23 -10,-1.7 2,-0.7 -2,-0.3 -10,-0.6 -0.939 4.0-161.0-115.0 127.6 33.5 43.4 13.1 45 907 A L E + C 0 193A 5 148,-2.7 148,-1.7 -2,-0.5 3,-0.1 -0.918 47.5 122.4-104.3 106.0 36.0 41.9 15.6 46 908 A S + 0 0 26 -2,-0.7 2,-0.3 146,-0.2 145,-0.2 0.566 46.9 69.9-142.4 -28.3 39.3 43.4 14.5 47 909 A S S > S- 0 0 58 -3,-0.2 3,-2.1 1,-0.1 -1,-0.1 -0.747 93.5 -85.5-101.4 154.1 41.1 45.4 17.2 48 910 A S T 3 S+ 0 0 86 -2,-0.3 3,-0.1 1,-0.3 136,-0.1 -0.351 114.8 13.5 -58.4 129.1 42.7 43.8 20.3 49 911 A G T 3 S+ 0 0 53 134,-0.6 -1,-0.3 1,-0.3 2,-0.2 0.511 81.1 159.3 83.1 5.0 40.1 43.4 23.0 50 912 A D < + 0 0 6 -3,-2.1 133,-0.4 133,-0.1 2,-0.3 -0.440 18.4 165.5 -56.5 128.0 37.0 44.0 20.8 51 913 A K - 0 0 58 -2,-0.2 -21,-2.6 131,-0.1 2,-0.4 -0.997 35.3-161.3-147.7 148.6 34.1 42.4 22.7 52 914 A I E -IJ 29 181C 0 129,-2.0 129,-3.1 -2,-0.3 2,-0.5 -0.994 18.6-162.4-125.0 126.9 30.4 42.3 22.7 53 915 A I E -IJ 28 180C 53 -25,-2.5 -25,-3.2 -2,-0.4 2,-0.5 -0.942 2.7-166.4-111.7 125.6 28.9 41.0 26.0 54 916 A V E -IJ 27 179C 0 125,-2.9 125,-2.5 -2,-0.5 2,-0.7 -0.952 2.4-165.0-113.6 120.2 25.3 39.8 26.1 55 917 A N E -IJ 26 178C 48 -29,-2.5 -29,-2.5 -2,-0.5 123,-0.2 -0.916 19.6-140.1-106.0 111.7 23.6 39.3 29.4 56 918 A L - 0 0 38 121,-2.5 2,-0.6 -2,-0.7 -31,-0.1 -0.375 8.9-150.3 -72.8 146.6 20.4 37.3 29.1 57 919 A N + 0 0 114 -34,-0.3 2,-0.1 -2,-0.1 3,-0.1 -0.839 53.0 134.7-109.1 83.7 17.3 38.1 31.0 58 920 A N - 0 0 55 -2,-0.6 119,-0.0 1,-0.2 117,-0.0 -0.471 51.6 -30.0-128.1-166.4 16.0 34.5 31.1 59 921 A N + 0 0 49 -2,-0.1 -1,-0.2 1,-0.1 116,-0.1 -0.144 38.1 179.9 -55.3 133.9 14.4 31.7 33.1 60 922 A I S S+ 0 0 163 -3,-0.1 -1,-0.1 1,-0.0 3,-0.1 0.378 74.4 64.5-114.7 0.5 15.3 31.7 36.8 61 923 A L S S+ 0 0 129 1,-0.2 2,-0.6 2,-0.0 -2,-0.0 0.857 95.5 59.7 -86.7 -43.2 13.3 28.5 37.8 62 924 A Y - 0 0 114 1,-0.2 113,-0.2 112,-0.0 -1,-0.2 -0.798 57.7-174.0 -94.1 118.2 15.3 26.0 35.8 63 925 A S S S+ 0 0 63 -2,-0.6 112,-2.2 111,-0.1 2,-0.2 0.876 73.5 47.2 -72.8 -38.3 19.0 25.8 36.6 64 926 A A B S-O 174 0D 28 110,-0.3 110,-0.3 1,-0.1 108,-0.1 -0.634 106.4 -75.7-105.9 160.0 19.7 23.4 33.7 65 927 A I + 0 0 52 108,-3.5 108,-0.2 -2,-0.2 -1,-0.1 -0.242 46.9 173.1 -49.6 135.8 18.7 23.5 30.0 66 928 A Y + 0 0 84 1,-0.1 2,-0.3 -4,-0.1 -1,-0.1 0.389 55.2 41.0-130.4 -3.2 15.0 22.5 29.7 67 929 A E S S- 0 0 71 136,-0.0 -1,-0.1 82,-0.0 136,-0.1 -0.956 82.4 -97.1-143.1 162.5 14.3 23.0 26.1 68 930 A N - 0 0 45 -2,-0.3 2,-0.3 134,-0.2 80,-0.2 -0.289 44.8-177.1 -67.6 164.0 15.7 22.5 22.6 69 931 A S E -D 147 0A 29 78,-1.5 78,-3.1 133,-0.1 2,-0.3 -0.979 18.1-152.5-157.7 165.6 17.4 25.5 21.0 70 932 A S E -DE 146 201A 0 131,-1.9 131,-2.7 -2,-0.3 2,-0.4 -0.991 5.2-156.0-142.9 149.6 19.1 26.7 17.8 71 933 A V E +DE 145 200A 3 74,-2.7 74,-2.9 -2,-0.3 2,-0.3 -0.991 15.7 178.6-125.7 132.6 21.7 29.3 17.1 72 934 A S E +DE 144 199A 0 127,-2.4 127,-2.8 -2,-0.4 2,-0.3 -0.979 13.3 133.9-134.8 151.4 22.2 31.0 13.7 73 935 A F E -D 143 0A 0 70,-1.8 70,-3.1 -2,-0.3 2,-0.3 -0.933 43.8-113.6-175.0 161.8 24.5 33.7 12.3 74 936 A W E -DE 142 196A 0 122,-2.6 122,-2.1 -2,-0.3 2,-0.3 -0.851 31.5-167.0-104.9 151.4 26.6 34.4 9.3 75 937 A I E -DE 141 195A 1 66,-2.4 66,-2.2 -2,-0.3 2,-0.4 -0.975 14.4-169.0-139.4 150.6 30.4 34.7 9.7 76 938 A K E - E 0 194A 0 118,-2.1 118,-2.4 -2,-0.3 2,-0.5 -0.969 12.9-162.9-141.5 119.2 33.3 36.0 7.5 77 939 A I E - E 0 193A 0 59,-0.4 61,-2.2 62,-0.4 116,-0.2 -0.921 18.9-120.7-118.7 124.2 36.8 35.2 8.5 78 940 A S > - 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