==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 21-APR-11 3RMX . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE D; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Z.FU,A.KARALEWITZ,A.KROKEN,J-J.P.KIM,J.T.BARBIERI . 1620 12 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 68256.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1044 64.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 568 35.1 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 . 12 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 21 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 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 . 219 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 126 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 59 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.1 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 5 2 0 1 0 0 0 3 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 . 29 14 16 32 9 5 16 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 . 7 1 1 0 0 3 4 1 2 0 2 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 1 862 A N > 0 0 170 0, 0.0 4,-1.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-104.9 23.7 -8.2 21.6 2 863 A S T 4 + 0 0 80 1,-0.2 4,-0.2 2,-0.2 0, 0.0 0.400 360.0 68.1 -77.5 1.6 26.7 -6.1 22.5 3 864 A I T >4 S+ 0 0 18 2,-0.2 3,-1.4 1,-0.1 -1,-0.2 0.917 101.1 41.6 -84.7 -52.0 26.2 -7.4 26.1 4 865 A N G >4 S+ 0 0 103 1,-0.3 3,-1.6 2,-0.2 -2,-0.2 0.800 103.7 70.4 -64.0 -29.0 27.3 -11.0 25.3 5 866 A D G 3< S+ 0 0 130 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.2 0.755 98.7 50.3 -58.9 -25.2 30.1 -9.6 23.1 6 867 A S G < S+ 0 0 11 -3,-1.4 192,-2.3 -4,-0.2 2,-0.5 0.336 75.3 122.9 -99.1 7.0 31.8 -8.4 26.3 7 868 A K E < +A 197 0A 26 -3,-1.6 190,-0.3 190,-0.2 3,-0.1 -0.574 26.8 171.6 -72.3 121.5 31.7 -11.6 28.5 8 869 A I E S+ 0 0 37 188,-2.9 2,-0.3 -2,-0.5 -1,-0.2 0.510 72.5 22.6-106.3 -9.0 35.3 -12.5 29.5 9 870 A L E +A 196 0A 2 187,-1.1 187,-2.3 13,-0.1 -1,-0.3 -0.948 62.0 169.5-155.3 137.8 34.3 -15.3 31.9 10 871 A S E -A 195 0A 2 -2,-0.3 11,-2.2 185,-0.2 2,-0.8 -0.679 20.5-152.1-158.4 95.3 31.1 -17.3 31.9 11 872 A L E +H 20 0B 1 183,-1.3 182,-0.3 9,-0.2 2,-0.3 -0.599 31.5 159.6 -74.0 104.7 30.7 -20.4 34.1 12 873 A Q E -H 19 0B 54 7,-2.8 7,-2.2 -2,-0.8 2,-0.7 -0.945 42.2-118.4-129.1 149.7 28.2 -22.8 32.5 13 874 A N E +H 18 0B 14 -2,-0.3 5,-0.2 5,-0.2 30,-0.0 -0.758 41.8 158.8 -88.3 116.9 27.4 -26.5 32.8 14 875 A K S S- 0 0 113 3,-1.5 -1,-0.2 -2,-0.7 4,-0.1 0.691 71.7 -4.7-101.3 -96.4 28.0 -28.2 29.5 15 876 A K S S- 0 0 174 2,-0.2 -2,-0.1 1,-0.1 3,-0.0 0.915 125.0 -58.3 -63.2 -92.1 28.6 -32.0 29.6 16 877 A N S S+ 0 0 143 2,-0.1 2,-0.4 -3,-0.0 20,-0.1 0.095 115.6 87.3-143.0 25.5 28.7 -32.5 33.4 17 878 A A S S- 0 0 52 -5,-0.1 -3,-1.5 0, 0.0 2,-0.4 -0.965 79.0-119.5-126.9 139.3 31.5 -30.2 34.3 18 879 A L E +H 13 0B 3 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.670 50.9 162.6 -76.5 130.6 31.2 -26.5 35.1 19 880 A V E -H 12 0B 51 -7,-2.2 -7,-2.8 -2,-0.4 2,-0.5 -0.907 42.5 -93.3-144.1 173.6 33.4 -24.7 32.5 20 881 A D E +H 11 0B 17 6,-0.5 -9,-0.2 -2,-0.3 5,-0.2 -0.834 32.1 172.2 -95.7 122.7 34.1 -21.4 30.9 21 882 A T + 0 0 55 -11,-2.2 -1,-0.1 -2,-0.5 -10,-0.1 0.304 54.0 100.9-110.0 4.7 32.2 -20.7 27.7 22 883 A S S S- 0 0 25 -12,-0.2 -1,-0.1 1,-0.1 -13,-0.1 0.814 96.3-117.0 -58.4 -29.7 33.2 -17.0 27.3 23 884 A G S S+ 0 0 56 -3,-0.2 -1,-0.1 -13,-0.1 -2,-0.1 0.445 94.0 101.6 104.1 4.1 35.8 -18.3 24.8 24 885 A Y S S- 0 0 101 -16,-0.1 -3,-0.1 2,-0.0 34,-0.1 0.178 84.7-127.8-102.8 11.4 38.8 -17.2 26.8 25 886 A N - 0 0 130 -5,-0.2 2,-0.1 1,-0.1 -4,-0.1 0.825 33.0-173.3 45.0 55.8 39.5 -20.7 28.1 26 887 A A - 0 0 13 1,-0.1 2,-0.6 32,-0.1 -6,-0.5 -0.455 29.4-110.2 -76.2 148.9 39.7 -20.1 31.9 27 888 A E E -I 56 0C 90 29,-3.4 29,-2.6 -2,-0.1 2,-0.6 -0.694 35.2-171.6 -82.0 120.0 40.8 -23.1 34.0 28 889 A V E -I 55 0C 32 -2,-0.6 2,-0.6 27,-0.2 27,-0.2 -0.921 6.7-180.0-120.0 109.7 37.9 -24.4 36.1 29 890 A R E -I 54 0C 139 25,-2.6 25,-2.7 -2,-0.6 2,-0.5 -0.924 10.3-162.9-108.7 116.5 38.7 -27.0 38.7 30 891 A V E -I 53 0C 43 -2,-0.6 23,-0.2 23,-0.2 2,-0.1 -0.876 24.0-113.7-108.1 127.7 35.7 -28.2 40.7 31 892 A G > - 0 0 28 21,-2.1 3,-3.0 -2,-0.5 20,-0.0 -0.298 24.3-127.5 -55.8 124.3 35.9 -30.1 44.0 32 893 A D T 3 S+ 0 0 170 1,-0.3 -1,-0.2 -2,-0.1 19,-0.0 0.693 108.7 58.7 -46.1 -24.1 34.6 -33.6 43.6 33 894 A N T 3 S+ 0 0 124 19,-0.1 2,-0.6 2,-0.1 -1,-0.3 0.245 82.8 108.5 -93.6 14.1 32.3 -33.0 46.6 34 895 A V < - 0 0 16 -3,-3.0 2,-0.6 18,-0.1 12,-0.1 -0.811 64.0-138.6 -99.0 121.8 30.5 -30.1 44.9 35 896 A Q - 0 0 96 -2,-0.6 10,-1.8 10,-0.3 2,-0.3 -0.619 26.5-175.5 -78.0 117.7 26.9 -30.4 43.7 36 897 A L B +B 44 0A 36 -2,-0.6 8,-0.3 8,-0.2 6,-0.1 -0.853 56.9 10.6-112.8 148.8 26.5 -28.7 40.3 37 898 A N S S+ 0 0 65 6,-2.8 -1,-0.2 -2,-0.3 4,-0.1 0.951 77.2 127.1 55.6 64.5 23.3 -28.3 38.3 38 899 A T S S+ 0 0 73 2,-0.3 3,-0.1 -3,-0.2 -1,-0.1 0.592 84.7 16.4-121.2 -25.0 20.7 -29.3 40.8 39 900 A I S S+ 0 0 30 1,-0.5 2,-0.3 186,-0.0 3,-0.0 0.728 137.4 11.3-111.6 -48.2 18.3 -26.4 40.8 40 901 A Y S > S- 0 0 6 1,-0.1 3,-2.0 185,-0.1 -1,-0.5 -0.947 82.2-106.1-131.2 151.7 19.3 -24.6 37.6 41 902 A T T 3 S+ 0 0 69 -2,-0.3 -1,-0.1 1,-0.3 -4,-0.0 0.874 116.1 32.8 -44.3 -53.1 21.6 -25.7 34.8 42 903 A N T 3 S+ 0 0 24 -30,-0.1 151,-1.3 -6,-0.1 152,-0.4 -0.016 95.1 111.8-100.9 33.0 24.6 -23.5 35.7 43 904 A D E < - C 0 192A 1 -3,-2.0 -6,-2.8 149,-0.3 2,-0.3 -0.522 40.5-174.1 -97.0 168.9 24.3 -23.4 39.4 44 905 A F E -BC 36 191A 2 147,-1.8 147,-1.9 -8,-0.3 2,-0.4 -0.946 19.9-122.8-155.0 158.5 26.6 -25.0 42.0 45 906 A K E - C 0 190A 27 -10,-1.8 2,-1.1 -2,-0.3 -10,-0.3 -0.937 0.9-150.8-118.0 133.6 26.4 -25.4 45.7 46 907 A L E + C 0 189A 3 143,-2.5 143,-0.9 -2,-0.4 132,-0.1 -0.783 47.7 139.1 -98.0 87.1 28.8 -24.2 48.4 47 908 A S + 0 0 17 -2,-1.1 -1,-0.1 141,-0.2 3,-0.1 0.839 43.6 40.6 -93.1 -93.3 28.1 -26.9 50.9 48 909 A S S > S- 0 0 67 -15,-0.3 3,-1.0 1,-0.1 131,-0.4 0.054 89.5 -89.4 -57.5 167.1 30.9 -28.6 52.9 49 910 A S T 3 S+ 0 0 42 1,-0.2 131,-0.2 134,-0.2 -1,-0.1 -0.512 113.2 17.8 -78.3 149.3 33.9 -26.8 54.4 50 911 A G T 3 S+ 0 0 50 129,-0.8 2,-0.6 131,-0.4 -1,-0.2 0.700 92.7 136.3 61.8 16.9 36.9 -26.5 52.2 51 912 A D < + 0 0 10 -3,-1.0 128,-0.5 128,-0.3 2,-0.3 -0.874 31.0 145.4 -96.8 117.6 34.6 -27.3 49.3 52 913 A K E - J 0 178C 66 -2,-0.6 -21,-2.1 126,-0.2 2,-0.4 -0.907 48.3-128.3-149.5 176.8 35.4 -24.9 46.5 53 914 A I E -IJ 30 177C 0 124,-1.4 124,-2.2 -2,-0.3 2,-0.5 -1.000 25.2-151.6-129.9 126.8 35.7 -24.1 42.8 54 915 A I E -IJ 29 176C 59 -25,-2.7 -25,-2.6 -2,-0.4 2,-0.6 -0.900 7.6-167.3-109.0 127.5 39.0 -22.6 41.5 55 916 A V E -IJ 28 175C 0 120,-2.7 120,-1.6 -2,-0.5 2,-0.6 -0.943 4.2-174.0-116.5 117.2 39.1 -20.4 38.4 56 917 A N E -IJ 27 174C 34 -29,-2.6 -29,-3.4 -2,-0.6 118,-0.2 -0.924 14.9-161.1-110.6 107.6 42.4 -19.6 36.8 57 918 A L - 0 0 44 116,-3.4 2,-0.4 -2,-0.6 -30,-0.1 0.096 22.8-100.3 -73.2-171.1 42.0 -17.0 34.0 58 919 A N - 0 0 83 -34,-0.1 -1,-0.1 -32,-0.1 -32,-0.1 -0.981 49.0 -87.1-119.1 130.6 44.3 -16.2 31.1 59 920 A N 0 0 155 -2,-0.4 -2,-0.1 1,-0.3 -1,-0.0 0.390 360.0 360.0 6.8 -63.7 46.7 -13.2 31.3 60 921 A N 0 0 129 -36,-0.1 -1,-0.3 113,-0.0 113,-0.0 0.733 360.0 360.0 -31.9 360.0 44.1 -10.7 29.8 61 ! 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 62 928 A Y 0 0 157 0, 0.0 2,-0.3 0, 0.0 83,-0.2 0.000 360.0 360.0 360.0 97.4 39.6 2.6 37.1 63 929 A E - 0 0 144 81,-0.4 2,-0.6 2,-0.1 136,-0.1 -0.922 360.0 -91.8-147.1 169.7 38.4 0.5 34.2 64 930 A N + 0 0 61 -2,-0.3 2,-0.3 80,-0.1 80,-0.2 -0.789 67.8 103.0 -94.0 119.6 35.2 -0.7 32.5 65 931 A S E -D 143 0A 33 78,-2.1 78,-2.6 -2,-0.6 2,-0.3 -0.941 35.6-166.9 178.5 160.9 33.7 -4.0 33.7 66 932 A S E -DE 142 197A 1 131,-1.8 131,-3.1 -2,-0.3 2,-0.3 -0.963 11.6-138.2-155.1 168.2 31.1 -5.7 35.8 67 933 A V E -DE 141 196A 13 74,-2.1 74,-2.1 -2,-0.3 2,-0.3 -0.975 16.2-179.9-133.5 147.2 30.0 -9.0 37.3 68 934 A S E +DE 140 195A 0 127,-2.6 127,-2.7 -2,-0.3 2,-0.2 -0.909 14.2 138.7-139.1 166.8 26.7 -10.8 37.6 69 935 A F E -D 139 0A 0 70,-1.1 70,-1.9 -2,-0.3 2,-0.3 -0.792 44.1-107.9 164.9 155.3 25.4 -14.1 39.1 70 936 A W E -DE 138 192A 0 122,-3.3 122,-1.4 -2,-0.2 2,-0.3 -0.724 32.4-170.2-100.2 156.6 22.5 -15.3 41.1 71 937 A I E -DE 137 191A 0 66,-1.3 66,-2.2 -2,-0.3 2,-0.4 -0.996 13.4-171.5-148.1 143.4 22.8 -16.3 44.7 72 938 A K E - 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