==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-MAY-08 2VUA . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A HEAVY CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR P.STENMARK,J.DUPUY,R.C.STEVENS . 422 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19091.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 277 65.6 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 . 163 38.6 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 . 5 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 . 44 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 3.1 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 1 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 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 6 6 3 3 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 1 0 0 0 1 1 0 0 0 0 0 1 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 1 874 A M 0 0 204 0, 0.0 2,-0.8 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 136.5 20.1 28.6 -23.6 2 875 A D + 0 0 120 1,-0.2 200,-0.0 200,-0.0 17,-0.0 -0.720 360.0 158.5 -71.1 106.4 22.8 30.0 -21.4 3 876 A T + 0 0 22 -2,-0.8 200,-2.2 199,-0.1 2,-0.7 0.567 41.4 96.2-111.4 -11.5 20.8 32.4 -19.1 4 877 A S E +A 202 0A 32 198,-0.2 198,-0.3 1,-0.1 3,-0.1 -0.696 44.9 178.8 -78.5 118.5 23.1 32.6 -16.1 5 878 A I E S+ 0 0 20 196,-1.9 2,-0.3 -2,-0.7 197,-0.2 0.424 75.5 28.6-100.5 -0.5 25.2 35.8 -16.5 6 879 A L E +A 201 0A 0 195,-1.2 195,-2.0 16,-0.1 2,-0.3 -0.894 62.3 174.5-156.1 126.5 27.1 35.4 -13.3 7 880 A N E -A 200 0A 37 -2,-0.3 11,-3.1 193,-0.2 2,-0.7 -0.803 14.8-163.4-137.9 86.6 27.8 32.0 -11.7 8 881 A L E +H 17 0B 6 191,-2.6 191,-0.4 -2,-0.3 2,-0.3 -0.682 24.6 153.7 -85.8 114.1 30.0 32.4 -8.7 9 882 A R E -H 16 0B 31 7,-2.8 7,-2.9 -2,-0.7 2,-0.6 -0.985 47.8-114.9-141.4 149.0 31.5 29.1 -7.7 10 883 A Y E +H 15 0B 59 -2,-0.3 2,-0.3 5,-0.3 5,-0.3 -0.774 51.3 151.7 -83.3 122.2 34.6 27.7 -5.9 11 884 A E E > +H 14 0B 100 3,-2.7 3,-1.4 -2,-0.6 -2,-0.1 -0.982 56.9 3.2-157.7 135.7 36.6 25.8 -8.4 12 885 A S T 3 S- 0 0 98 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.890 130.8 -49.4 42.0 56.4 40.3 25.0 -8.7 13 886 A N T 3 S+ 0 0 118 1,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.496 123.2 80.4 76.3 8.3 41.4 26.7 -5.5 14 887 A H E < S-H 11 0B 120 -3,-1.4 -3,-2.7 -5,-0.1 2,-0.6 -0.999 78.0-119.3-147.7 143.5 39.5 29.9 -6.2 15 888 A L E +H 10 0B 11 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.761 54.2 161.4 -76.9 118.3 36.1 31.5 -6.0 16 889 A I E -H 9 0B 64 -7,-2.9 -7,-2.8 -2,-0.6 2,-0.7 -0.947 48.1-103.4-138.1 161.3 35.4 32.5 -9.7 17 890 A D E -H 8 0B 10 6,-0.5 -9,-0.2 -2,-0.3 5,-0.1 -0.797 27.1-168.4 -84.5 116.7 32.7 33.4 -12.1 18 891 A L + 0 0 62 -11,-3.1 -1,-0.1 -2,-0.7 -10,-0.1 0.526 55.6 103.2 -85.2 -5.3 32.1 30.3 -14.2 19 892 A S S > S- 0 0 17 -12,-0.2 3,-1.1 1,-0.1 -14,-0.1 -0.201 92.7-101.6 -68.8 170.0 29.9 32.2 -16.7 20 893 A R T 3 S+ 0 0 198 1,-0.2 -1,-0.1 2,-0.1 -15,-0.1 0.634 118.5 65.5 -69.0 -13.0 31.3 33.2 -20.1 21 894 A Y T 3 S- 0 0 67 -16,-0.1 -1,-0.2 35,-0.0 3,-0.1 0.686 83.1-155.9 -84.8 -21.6 31.8 36.8 -18.7 22 895 A A < - 0 0 61 -3,-1.1 -2,-0.1 1,-0.1 3,-0.1 0.894 17.7-158.2 46.7 47.1 34.4 35.7 -16.2 23 896 A S - 0 0 5 1,-0.1 -6,-0.5 33,-0.1 2,-0.2 -0.257 23.1 -99.8 -56.6 144.0 33.6 38.8 -14.1 24 897 A K E -I 54 0C 150 30,-1.2 30,-2.7 -3,-0.1 2,-0.4 -0.481 34.6-154.7 -75.2 134.6 36.5 39.8 -11.7 25 898 A I E -I 53 0C 29 28,-0.2 2,-0.5 -2,-0.2 28,-0.2 -0.935 7.8-169.5-113.9 129.4 36.2 38.7 -8.1 26 899 A N E -I 52 0C 95 26,-2.8 26,-2.6 -2,-0.4 2,-0.4 -0.969 8.9-161.4-122.1 114.3 37.9 40.5 -5.2 27 900 A I E -I 51 0C 70 -2,-0.5 24,-0.2 24,-0.2 22,-0.1 -0.816 13.0-131.6-102.8 131.6 37.9 38.8 -1.9 28 901 A G > - 0 0 16 22,-3.3 3,-1.0 -2,-0.4 21,-0.1 -0.282 24.4-107.3 -78.6 168.9 38.6 40.7 1.3 29 902 A S T 3 S+ 0 0 101 1,-0.3 20,-0.2 -2,-0.1 -1,-0.1 0.632 112.0 51.1 -73.2 -17.2 41.0 39.6 4.1 30 903 A K T 3 S+ 0 0 118 18,-1.9 14,-0.5 20,-0.1 2,-0.5 -0.202 75.7 122.5-118.1 37.2 38.4 38.5 6.6 31 904 A V E < -B 43 0A 19 -3,-1.0 2,-0.4 17,-0.1 12,-0.2 -0.887 48.4-151.6 -97.4 133.7 36.2 36.2 4.5 32 905 A N E -B 42 0A 64 10,-2.0 10,-3.3 -2,-0.5 2,-0.4 -0.868 5.8-158.6-109.4 141.1 35.9 32.7 5.9 33 906 A F E -B 41 0A 52 -2,-0.4 8,-0.2 8,-0.2 5,-0.2 -0.963 27.8-111.2-119.1 133.0 35.4 29.5 3.9 34 907 A D - 0 0 19 6,-2.4 6,-0.2 3,-0.5 5,-0.0 -0.405 24.2-139.9 -57.6 130.9 34.0 26.3 5.3 35 908 A P S S+ 0 0 101 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.725 100.0 40.8 -67.3 -26.8 36.8 23.7 5.2 36 909 A I S S+ 0 0 75 1,-0.2 2,-0.4 4,-0.0 -2,-0.1 0.796 128.2 27.4 -92.3 -34.8 34.6 20.9 4.1 37 910 A D > - 0 0 10 3,-0.1 3,-2.6 1,-0.1 -3,-0.5 -0.788 66.3-173.3-130.9 90.0 32.5 22.8 1.6 38 911 A K T 3 S+ 0 0 90 -2,-0.4 -1,-0.1 1,-0.3 -27,-0.1 0.582 80.1 71.6 -67.2 -8.5 34.5 25.7 0.1 39 912 A N T 3 S+ 0 0 27 -29,-0.1 2,-0.6 -6,-0.1 159,-0.4 0.693 80.3 91.0 -74.4 -15.2 31.5 27.1 -1.7 40 913 A Q < - 0 0 3 -3,-2.6 -6,-2.4 -6,-0.2 2,-0.4 -0.750 64.8-169.0 -84.5 115.7 30.1 28.1 1.7 41 914 A I E -BC 33 196A 8 155,-2.8 155,-2.5 -2,-0.6 2,-0.5 -0.893 10.3-153.6-114.0 128.8 31.3 31.7 2.5 42 915 A Q E -BC 32 195A 20 -10,-3.3 -10,-2.0 -2,-0.4 2,-0.5 -0.915 7.4-168.3-107.7 125.1 31.0 33.4 5.8 43 916 A L E -BC 31 194A 0 151,-2.6 151,-1.8 -2,-0.5 2,-0.1 -0.953 8.2-160.8-113.8 125.0 30.8 37.2 6.0 44 917 A F E - C 0 193A 66 -14,-0.5 2,-1.9 -2,-0.5 140,-0.5 -0.422 38.0 -93.6 -94.9 173.7 31.3 39.0 9.3 45 918 A N S S+ 0 0 36 147,-1.0 2,-0.3 145,-0.3 147,-0.1 -0.449 89.3 111.2 -87.1 65.4 30.3 42.4 10.4 46 919 A L S > S- 0 0 91 -2,-1.9 3,-1.6 3,-0.2 138,-0.2 -0.986 76.3-122.6-142.0 144.7 33.7 43.8 9.6 47 920 A E T 3 S+ 0 0 139 -2,-0.3 -1,-0.1 1,-0.3 -19,-0.0 0.819 112.5 48.5 -58.2 -35.3 34.9 46.1 6.8 48 921 A S T 3 S+ 0 0 52 1,-0.1 -18,-1.9 -20,-0.1 2,-1.3 0.431 86.7 91.6 -89.4 -2.6 37.4 43.6 5.4 49 922 A S < + 0 0 0 -3,-1.6 135,-0.5 -20,-0.2 2,-0.3 -0.726 69.5 110.5 -92.1 84.2 34.8 40.8 5.3 50 923 A K - 0 0 61 -2,-1.3 -22,-3.3 133,-0.1 2,-0.4 -0.995 53.9-149.5-155.8 154.6 33.6 41.4 1.8 51 924 A I E -IJ 27 182C 1 131,-2.0 131,-3.4 -2,-0.3 2,-0.4 -1.000 15.3-163.2-129.8 129.3 33.5 40.1 -1.8 52 925 A E E -IJ 26 181C 43 -26,-2.6 -26,-2.8 -2,-0.4 2,-0.5 -0.954 0.8-163.1-112.9 130.3 33.4 42.5 -4.8 53 926 A V E -IJ 25 180C 0 127,-2.4 127,-2.2 -2,-0.4 2,-0.8 -0.968 8.8-151.3-113.8 126.0 32.3 41.3 -8.2 54 927 A I E -IJ 24 179C 74 -30,-2.7 -30,-1.2 -2,-0.5 2,-0.2 -0.864 18.4-143.6-100.7 108.0 33.2 43.6 -11.1 55 928 A L - 0 0 8 123,-2.4 5,-0.1 -2,-0.8 2,-0.1 -0.509 16.6-112.4 -74.9 135.8 30.7 43.1 -13.9 56 929 A K > - 0 0 94 -2,-0.2 3,-2.0 1,-0.1 4,-0.5 -0.397 34.9-113.0 -51.0 138.5 31.6 43.3 -17.5 57 930 A N G > S+ 0 0 139 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.835 112.6 63.0 -50.7 -40.4 30.0 46.4 -19.1 58 931 A A G 3 S+ 0 0 93 1,-0.3 -1,-0.3 -37,-0.0 -2,-0.0 0.690 108.4 41.1 -61.7 -21.5 27.6 44.3 -21.3 59 932 A I G < S+ 0 0 18 -3,-2.0 2,-0.3 2,-0.1 -1,-0.3 0.315 80.9 117.4-113.2 7.8 25.9 42.8 -18.3 60 933 A V S < S- 0 0 21 -3,-1.3 2,-0.7 -4,-0.5 118,-0.1 -0.598 75.1-115.1 -68.4 133.8 25.6 45.9 -16.1 61 934 A Y + 0 0 20 116,-0.4 115,-2.7 -2,-0.3 2,-0.2 -0.677 55.6 147.2 -83.0 116.7 21.9 46.4 -15.7 62 935 A N E +O 175 0D 77 -2,-0.7 2,-0.3 113,-0.2 113,-0.2 -0.711 34.6 118.4-147.2 85.7 20.8 49.6 -17.3 63 936 A S E -O 174 0D 4 111,-2.3 111,-2.5 -2,-0.2 -2,-0.0 -0.996 56.9-153.7-155.9 154.9 17.3 49.2 -18.6 64 937 A M S S+ 0 0 127 -2,-0.3 -1,-0.1 109,-0.2 111,-0.0 0.522 103.6 18.6 -96.5 -14.2 13.7 50.0 -18.7 65 938 A Y S S+ 0 0 164 2,-0.1 85,-0.4 86,-0.0 2,-0.3 0.553 83.3 118.0-139.2 -18.0 12.5 46.6 -19.9 66 939 A E - 0 0 81 84,-0.1 2,-0.2 83,-0.1 138,-0.1 -0.446 52.8-139.3 -72.1 127.5 15.0 43.8 -19.4 67 940 A N + 0 0 50 -2,-0.3 2,-0.3 136,-0.2 82,-0.2 -0.539 28.7 169.4 -81.3 149.7 13.9 40.9 -17.1 68 941 A F E -D 148 0A 10 80,-1.5 80,-1.8 -2,-0.2 2,-0.3 -0.989 16.1-165.0-160.2 157.0 16.4 39.4 -14.6 69 942 A S E -DE 147 202A 0 133,-2.0 133,-2.7 -2,-0.3 2,-0.3 -0.944 4.6-156.4-139.4 163.4 16.7 37.1 -11.7 70 943 A T E -DE 146 201A 0 76,-2.5 76,-2.8 -2,-0.3 2,-0.3 -0.980 8.5-173.7-138.7 151.3 19.1 36.2 -8.9 71 944 A S E +DE 145 200A 0 129,-2.0 129,-2.8 -2,-0.3 2,-0.3 -0.985 14.6 145.2-142.3 149.5 19.5 33.1 -6.8 72 945 A F E -D 144 0A 0 72,-2.0 72,-3.3 -2,-0.3 2,-0.4 -0.944 39.7-116.0-169.6 161.8 21.6 32.1 -3.9 73 946 A W E -DE 143 197A 19 124,-2.8 124,-2.0 -2,-0.3 2,-0.3 -0.876 33.2-174.6-105.5 146.7 21.6 30.1 -0.7 74 947 A I E -DE 142 196A 0 68,-2.3 68,-2.4 -2,-0.4 2,-0.4 -0.992 20.9-159.5-139.8 151.8 21.9 31.8 2.7 75 948 A R E - E 0 195A 6 120,-2.6 120,-1.9 -2,-0.3 66,-0.2 -0.978 16.5-169.6-132.9 115.1 22.2 30.8 6.4 76 949 A I - 0 0 7 61,-0.4 63,-2.2 -2,-0.4 64,-0.2 -0.920 19.4-129.3-112.6 114.8 21.3 33.6 8.8 77 950 A P - 0 0 3 0, 0.0 340,-0.2 0, 0.0 62,-0.1 -0.208 40.3 -85.1 -59.3 152.8 22.0 33.1 12.5 78 951 A K - 0 0 1 338,-2.9 2,-0.4 60,-0.1 198,-0.1 -0.287 43.4-113.4 -54.6 141.0 19.2 33.7 15.0 79 952 A Y + 0 0 0 196,-0.2 -1,-0.1 1,-0.1 3,-0.1 -0.715 39.1 177.1 -76.7 131.2 18.7 37.3 16.0 80 953 A F + 0 0 63 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 0.649 50.4 47.9-110.6 -22.6 19.6 37.4 19.7 81 954 A N S > S- 0 0 84 194,-0.1 3,-2.2 1,-0.0 4,-0.3 -0.924 74.6-119.3-136.5 149.3 19.3 41.0 20.8 82 955 A S G > S+ 0 0 73 -2,-0.3 3,-1.3 1,-0.3 -1,-0.0 0.659 103.6 78.9 -66.4 -11.7 16.9 44.0 20.6 83 956 A I G 3 S+ 0 0 71 1,-0.3 -1,-0.3 105,-0.1 105,-0.2 0.713 88.7 59.6 -65.9 -16.9 19.6 46.0 18.7 84 957 A S G X S+ 0 0 3 -3,-2.2 3,-0.9 104,-0.1 23,-0.8 0.581 81.1 101.5 -86.9 -14.1 18.5 43.9 15.7 85 958 A L T < S+ 0 0 53 -3,-1.3 3,-0.0 -4,-0.3 23,-0.0 -0.539 96.1 4.2 -67.3 139.8 14.9 45.2 15.8 86 959 A N T 3 S+ 0 0 140 -2,-0.2 2,-0.3 1,-0.1 -1,-0.3 0.896 97.3 123.6 54.4 47.9 14.3 47.8 13.2 87 960 A N < - 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M 0 109C 25 3,-1.5 3,-2.7 -2,-0.3 -18,-0.1 -0.913 57.8 -49.7-148.6 175.0 16.2 42.8 9.0 107 980 A Y T 3 S- 0 0 35 -23,-0.8 -21,-0.1 1,-0.3 3,-0.1 -0.325 130.3 -9.5 -48.6 115.3 15.0 41.0 12.1 108 981 A G T 3 S+ 0 0 0 1,-0.2 20,-2.6 19,-0.1 2,-0.4 0.715 119.8 109.1 65.6 23.4 13.1 38.0 10.7 109 982 A E E < -MN 106 127C 40 -3,-2.7 -3,-1.5 18,-0.2 2,-0.4 -0.983 50.1-167.4-140.8 143.6 13.4 39.4 7.1 110 983 A I E -MN 105 126C 1 16,-2.4 16,-2.8 -2,-0.4 2,-0.4 -0.999 30.1-166.7-121.7 125.1 15.0 38.9 3.7 111 984 A I E -MN 104 125C 0 -7,-3.1 -7,-2.7 -2,-0.4 2,-0.4 -0.960 18.4-163.6-124.9 131.5 14.3 42.0 1.5 112 985 A W E -MN 103 124C 2 12,-2.5 12,-1.9 -2,-0.4 2,-0.4 -0.958 15.2-171.2-106.9 131.9 14.7 42.7 -2.2 113 986 A T E -MN 102 123C 2 -11,-2.1 -11,-1.7 -2,-0.4 2,-0.4 -0.996 8.3-174.9-128.6 127.9 14.7 46.4 -3.3 114 987 A L E -MN 101 122C 1 8,-2.3 8,-2.1 -2,-0.4 2,-0.4 -0.974 8.0-179.6-110.6 142.2 14.6 47.8 -6.8 115 988 A Q E -MN 100 121C 21 -15,-2.3 -15,-2.5 -2,-0.4 60,-0.3 -0.992 13.7-147.1-145.3 132.0 14.9 51.5 -7.5 116 989 A D > - 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