==== 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 3RMY . 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 . 1606 14 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 67996.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1032 64.3 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 . 574 35.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 20 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 4 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 . 195 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 127 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 62 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.3 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 4 2 0 0 0 0 0 2 2 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 . 24 19 13 31 10 7 17 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 . 8 0 0 0 0 3 4 1 0 0 1 3 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 0 134 0, 0.0 4,-1.9 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 147.6 71.4 -65.9 85.4 2 863 A S T 4 + 0 0 67 1,-0.2 4,-0.5 2,-0.2 0, 0.0 0.742 360.0 59.0 -64.2 -25.7 69.2 -63.8 87.7 3 864 A I T >4 S+ 0 0 5 2,-0.2 3,-1.1 1,-0.2 4,-0.3 0.960 108.4 40.5 -70.7 -52.6 66.1 -65.5 86.4 4 865 A N G >4 S+ 0 0 99 1,-0.3 3,-2.4 2,-0.2 -2,-0.2 0.898 107.5 64.0 -62.3 -40.6 67.0 -69.1 87.4 5 866 A D G 3< S+ 0 0 124 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.716 97.0 59.6 -55.3 -21.5 68.4 -67.8 90.7 6 867 A S G < S+ 0 0 9 -3,-1.1 195,-2.6 -4,-0.5 2,-0.4 0.588 76.7 117.7 -84.5 -11.5 64.9 -66.7 91.5 7 868 A K E < +A 200 0A 26 -3,-2.4 193,-0.2 -4,-0.3 3,-0.1 -0.414 27.2 165.3 -64.9 115.4 63.5 -70.3 91.3 8 869 A I E S+ 0 0 15 191,-2.4 2,-0.3 -2,-0.4 -1,-0.2 0.465 75.6 26.5-107.5 -5.4 62.0 -71.4 94.6 9 870 A L E +A 199 0A 0 190,-1.2 190,-2.8 13,-0.1 2,-0.4 -0.876 63.7 172.2-156.5 120.5 60.1 -74.4 93.1 10 871 A S E -A 198 0A 0 -2,-0.3 11,-2.6 188,-0.2 2,-0.8 -0.876 18.8-153.9-137.0 103.0 61.1 -76.1 89.8 11 872 A L E +I 20 0B 0 186,-2.5 186,-0.4 -2,-0.4 2,-0.3 -0.674 32.7 157.4 -79.7 108.2 59.2 -79.3 88.9 12 873 A Q E -I 19 0B 49 7,-2.7 7,-3.0 -2,-0.8 2,-0.5 -0.940 42.3-118.8-133.3 155.9 61.5 -81.4 86.7 13 874 A N E +I 18 0B 13 -2,-0.3 5,-0.2 5,-0.2 29,-0.0 -0.821 39.7 157.8 -96.0 125.4 61.8 -85.0 85.7 14 875 A K - 0 0 114 3,-2.1 -1,-0.1 -2,-0.5 4,-0.1 0.517 69.2 -2.5-110.9-104.2 65.1 -86.6 86.8 15 876 A K S S- 0 0 179 1,-0.1 -2,-0.1 2,-0.0 3,-0.0 0.935 128.2 -55.6 -52.9 -88.9 65.5 -90.3 87.1 16 877 A N S S+ 0 0 151 2,-0.0 2,-0.3 -3,-0.0 -1,-0.1 -0.082 116.4 94.7-145.1 33.1 61.9 -91.2 86.4 17 878 A A S S- 0 0 47 -5,-0.0 -3,-2.1 2,-0.0 2,-0.8 -0.937 74.6-122.3-129.4 151.2 60.3 -89.1 89.0 18 879 A L E +I 13 0B 5 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.845 50.6 162.6 -90.7 109.9 58.9 -85.6 89.0 19 880 A V E -I 12 0B 54 -7,-3.0 -7,-2.7 -2,-0.8 2,-0.6 -0.816 46.0 -99.9-129.0 168.6 60.9 -83.7 91.7 20 881 A D E +I 11 0B 20 6,-0.5 -9,-0.2 -2,-0.3 5,-0.2 -0.792 34.6 174.5 -88.0 121.3 61.7 -80.2 92.9 21 882 A T + 0 0 49 -11,-2.6 -1,-0.1 -2,-0.6 -10,-0.1 0.229 53.2 100.1-110.5 12.1 65.1 -79.3 91.6 22 883 A S S S- 0 0 25 -12,-0.3 -1,-0.1 -14,-0.1 -13,-0.1 0.789 95.5-117.1 -67.4 -24.4 65.0 -75.7 92.8 23 884 A G S S+ 0 0 55 -3,-0.2 -1,-0.1 -13,-0.1 -15,-0.1 0.193 95.2 98.8 105.9 -13.9 67.2 -76.8 95.7 24 885 A Y S S- 0 0 78 -16,-0.1 36,-0.2 34,-0.0 34,-0.1 0.354 85.7-129.7 -88.0 6.1 64.6 -75.9 98.4 25 886 A N - 0 0 128 -5,-0.2 -16,-0.1 1,-0.1 -4,-0.1 0.787 33.3-178.1 52.6 42.2 63.4 -79.5 98.7 26 887 A A - 0 0 12 -18,-0.1 -6,-0.5 1,-0.1 2,-0.4 -0.390 32.4-111.4 -65.4 148.7 59.7 -79.2 98.3 27 888 A E E -J 56 0C 104 29,-3.2 29,-3.2 -8,-0.1 2,-0.5 -0.691 32.5-165.6 -86.3 136.1 57.9 -82.6 98.6 28 889 A V E -J 55 0C 31 -2,-0.4 2,-0.5 27,-0.2 27,-0.2 -0.971 8.0-173.2-127.7 121.1 56.3 -84.0 95.5 29 890 A R E -J 54 0C 130 25,-3.0 25,-3.0 -2,-0.5 2,-0.5 -0.950 9.3-161.6-114.6 118.3 53.9 -86.9 95.4 30 891 A V E -J 53 0C 49 -2,-0.5 23,-0.2 23,-0.2 21,-0.0 -0.855 19.7-121.8-102.6 129.7 52.8 -88.2 92.0 31 892 A G - 0 0 23 21,-2.3 -1,-0.1 -2,-0.5 22,-0.0 -0.070 25.3-112.7 -58.7 168.3 49.7 -90.3 91.7 32 893 A D S S+ 0 0 165 1,-0.2 -1,-0.1 3,-0.0 -2,-0.0 0.884 113.4 44.3 -73.7 -39.1 50.0 -93.8 90.2 33 894 A N S S+ 0 0 116 2,-0.1 -1,-0.2 19,-0.0 2,-0.2 0.679 83.6 116.6 -80.6 -17.0 48.1 -93.1 87.0 34 895 A V - 0 0 13 18,-0.2 2,-0.5 1,-0.1 12,-0.1 -0.326 59.8-142.4 -57.0 119.3 49.8 -89.8 86.3 35 896 A Q - 0 0 92 10,-0.5 10,-2.2 -2,-0.2 2,-0.3 -0.745 19.2-166.1 -89.1 127.8 51.9 -90.1 83.0 36 897 A L B +B 44 0A 39 -2,-0.5 8,-0.2 8,-0.2 6,-0.1 -0.852 57.5 6.3-115.4 148.2 55.2 -88.2 83.0 37 898 A N S S+ 0 0 80 6,-1.9 -1,-0.2 -2,-0.3 4,-0.2 0.944 74.8 135.2 51.7 61.4 57.6 -87.3 80.2 38 899 A T S S+ 0 0 69 2,-0.3 3,-0.1 -3,-0.2 -1,-0.1 0.757 85.9 3.4-104.6 -37.4 55.5 -88.4 77.3 39 900 A I S S+ 0 0 32 1,-0.4 2,-0.3 189,-0.0 3,-0.0 0.751 138.0 22.6-112.2 -55.6 56.0 -85.4 75.0 40 901 A Y S > S- 0 0 10 1,-0.1 3,-2.3 188,-0.1 -1,-0.4 -0.910 81.7-113.3-117.2 147.4 58.4 -83.1 76.8 41 902 A T T 3 S+ 0 0 71 -2,-0.3 -4,-0.1 1,-0.3 -1,-0.1 0.852 114.3 35.2 -40.5 -56.0 60.9 -84.1 79.6 42 903 A N T 3 S+ 0 0 21 -30,-0.1 154,-0.8 -6,-0.1 155,-0.4 0.015 95.4 114.3 -94.9 27.5 59.3 -82.2 82.4 43 904 A D E < - C 0 195A 1 -3,-2.3 -6,-1.9 152,-0.2 2,-0.3 -0.461 40.0-172.0 -94.3 168.8 55.6 -82.7 81.3 44 905 A F E -BC 36 194A 0 150,-1.6 150,-1.9 -8,-0.2 2,-0.4 -0.968 17.6-129.1-154.7 148.8 52.8 -84.6 83.1 45 906 A K E - C 0 193A 28 -10,-2.2 -10,-0.5 -2,-0.3 2,-0.4 -0.867 13.3-164.9-108.0 138.7 49.3 -85.5 82.1 46 907 A L E + C 0 192A 0 146,-2.8 146,-1.8 -2,-0.4 2,-0.1 -0.987 33.5 122.5-119.8 126.4 46.1 -84.9 84.2 47 908 A S > + 0 0 21 -2,-0.4 3,-0.7 1,-0.3 135,-0.4 -0.387 36.1 58.6-146.8-135.9 42.9 -86.7 83.2 48 909 A S T 3 S- 0 0 54 1,-0.2 2,-1.1 140,-0.2 -1,-0.3 0.355 97.6 -86.0 -10.4 115.8 40.3 -89.1 84.6 49 910 A S T 3 S+ 0 0 40 135,-0.2 -1,-0.2 1,-0.2 134,-0.2 -0.008 113.3 37.6 -36.6 76.1 38.7 -87.4 87.7 50 911 A G S < S+ 0 0 29 -2,-1.1 -1,-0.2 -3,-0.7 132,-0.1 -0.448 70.9 95.4-180.0-102.1 41.3 -88.6 90.1 51 912 A D + 0 0 18 -3,-0.1 131,-0.5 -2,-0.1 -1,-0.4 0.260 53.2 169.2 -21.4 123.4 45.1 -89.0 89.7 52 913 A K - 0 0 53 129,-0.1 -21,-2.3 -6,-0.1 2,-0.5 -0.846 36.5-123.5-139.7 173.7 46.9 -85.9 91.0 53 914 A I E -JK 30 180C 0 127,-2.2 127,-2.8 -2,-0.3 2,-0.5 -0.993 24.5-160.3-122.9 125.8 50.3 -84.4 91.9 54 915 A I E -JK 29 179C 47 -25,-3.0 -25,-3.0 -2,-0.5 2,-0.5 -0.933 3.8-167.4-114.4 121.4 50.7 -83.0 95.4 55 916 A V E -JK 28 178C 0 123,-3.0 123,-2.2 -2,-0.5 2,-0.7 -0.917 1.9-167.7-109.4 123.6 53.4 -80.5 96.2 56 917 A N E -JK 27 177C 31 -29,-3.2 -29,-3.2 -2,-0.5 121,-0.2 -0.904 13.9-150.9-113.7 104.8 54.3 -79.7 99.8 57 918 A L - 0 0 36 119,-3.5 2,-0.2 -2,-0.7 119,-0.1 -0.131 12.7-130.1 -65.2 166.8 56.5 -76.7 100.2 58 919 A N > - 0 0 70 -34,-0.1 3,-1.0 1,-0.0 -1,-0.1 -0.556 26.1 -99.2-114.1 177.8 59.0 -76.2 103.1 59 920 A N T 3 S+ 0 0 135 1,-0.2 -2,-0.0 -2,-0.2 -1,-0.0 0.683 105.2 88.3 -70.4 -20.0 59.8 -73.5 105.6 60 921 A N T 3 0 0 81 -36,-0.2 -1,-0.2 -35,-0.0 -35,-0.1 0.858 360.0 360.0 -46.1 -36.6 62.8 -72.5 103.5 61 922 A I < 0 0 22 -3,-1.0 3,-0.3 -37,-0.1 0, 0.0 -0.705 360.0 360.0-119.4 360.0 60.2 -70.3 101.8 62 ! 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 63 926 A A 0 0 86 0, 0.0 2,-0.2 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 89.4 61.0 -66.2 104.0 64 927 A I + 0 0 117 -3,-0.3 2,-0.2 1,-0.0 -3,-0.0 -0.575 360.0 138.9 -88.2 151.0 57.5 -65.2 102.7 65 928 A Y - 0 0 106 -2,-0.2 -1,-0.0 1,-0.2 3,-0.0 -0.757 53.3 -84.6-160.2-155.1 56.9 -61.9 100.9 66 929 A E S S+ 0 0 95 -2,-0.2 -1,-0.2 135,-0.1 80,-0.1 0.850 88.9 73.8 -96.9 -80.1 55.1 -60.0 98.1 67 930 A N + 0 0 43 78,-0.1 2,-0.3 136,-0.1 80,-0.2 -0.086 58.6 135.0 -47.2 126.2 57.0 -60.3 94.8 68 931 A S E -D 146 0A 28 78,-1.6 78,-2.8 134,-0.1 2,-0.3 -0.968 32.1-151.9-165.2 162.0 56.8 -63.7 93.0 69 932 A S E -DE 145 200A 0 131,-2.1 131,-4.9 -2,-0.3 2,-0.4 -0.986 1.3-158.2-144.1 152.1 56.2 -65.2 89.6 70 933 A V E +DE 144 199A 9 74,-2.9 74,-2.9 -2,-0.3 2,-0.3 -0.995 13.6 175.9-136.5 131.5 54.9 -68.5 88.1 71 934 A S E +DE 143 198A 0 127,-2.4 127,-2.8 -2,-0.4 2,-0.3 -0.935 12.3 133.1-134.4 157.8 55.4 -70.1 84.7 72 935 A F E -D 142 0A 0 70,-1.6 70,-3.0 -2,-0.3 2,-0.3 -0.888 43.1-110.9 173.3 160.7 54.6 -73.2 82.9 73 936 A W E -DE 141 195A 0 122,-2.5 122,-1.7 -2,-0.3 2,-0.3 -0.799 31.2-167.1-106.9 152.5 53.3 -74.5 79.5 74 937 A I E -DE 140 194A 0 66,-2.1 66,-2.1 -2,-0.3 2,-0.4 -0.995 15.8-168.9-144.1 147.1 49.9 -76.0 79.1 75 938 A K E - 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