==== 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 2VU9 . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A HEAVY CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR P.STENMARK,J.DUPUY,R.C.STEVENS . 425 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19098.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 286 67.3 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 38.4 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 . 7 1.6 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 . 49 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 3.3 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 1 873 A H 0 0 259 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 5.6 18.1 25.6 -24.6 2 874 A M - 0 0 146 0, 0.0 2,-0.7 0, 0.0 0, 0.0 -0.998 360.0-121.4-145.5 132.5 19.4 29.1 -23.9 3 875 A D + 0 0 102 -2,-0.4 200,-0.0 1,-0.2 17,-0.0 -0.647 42.1 157.4 -76.3 109.4 22.1 30.4 -21.6 4 876 A T + 0 0 25 -2,-0.7 200,-2.2 199,-0.1 2,-0.5 0.599 40.6 96.5-111.2 -18.0 20.4 32.8 -19.2 5 877 A S E +A 203 0A 18 198,-0.2 198,-0.3 1,-0.2 3,-0.1 -0.644 43.8 178.9 -72.2 121.0 22.8 32.9 -16.2 6 878 A I E S+ 0 0 18 196,-2.1 2,-0.3 -2,-0.5 197,-0.2 0.386 76.2 27.5-101.6 -0.9 24.9 36.1 -16.7 7 879 A L E +A 202 0A 0 195,-1.2 195,-1.9 16,-0.1 2,-0.3 -0.881 61.7 174.0-155.7 129.6 26.9 35.5 -13.5 8 880 A N E -A 201 0A 38 -2,-0.3 11,-2.7 193,-0.2 2,-0.6 -0.824 16.6-161.6-139.9 88.2 27.4 32.0 -11.9 9 881 A L E +H 18 0B 6 191,-2.7 2,-0.3 -2,-0.3 191,-0.3 -0.676 25.9 152.1 -86.3 118.4 29.8 32.4 -8.9 10 882 A R E -H 17 0B 32 7,-3.0 7,-3.1 -2,-0.6 2,-0.5 -0.985 47.7-109.7-146.6 153.3 31.3 29.0 -8.0 11 883 A Y E +H 16 0B 61 -2,-0.3 2,-0.3 5,-0.3 5,-0.3 -0.741 48.2 156.7 -88.8 120.8 34.4 27.6 -6.4 12 884 A E E > -H 15 0B 105 3,-2.9 3,-1.6 -2,-0.5 -2,-0.1 -0.990 59.3 -3.5-146.6 138.0 36.5 25.8 -8.9 13 885 A S T 3 S- 0 0 95 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.878 130.4 -47.1 40.8 55.5 40.2 24.9 -9.0 14 886 A N T 3 S+ 0 0 120 1,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.539 123.0 81.7 79.2 4.7 41.1 26.7 -5.7 15 887 A H E < S-H 12 0B 118 -3,-1.6 -3,-2.9 -5,-0.1 2,-0.6 -0.994 78.0-118.3-141.3 151.1 39.3 29.9 -6.5 16 888 A L E +H 11 0B 8 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.809 53.2 165.1 -84.7 119.2 35.8 31.5 -6.4 17 889 A I E -H 10 0B 61 -7,-3.1 -7,-3.0 -2,-0.6 2,-0.7 -0.887 45.6-104.9-133.9 163.1 35.2 32.3 -10.1 18 890 A D E -H 9 0B 11 6,-0.5 -9,-0.2 -2,-0.3 5,-0.1 -0.849 25.7-170.3 -86.4 116.5 32.5 33.3 -12.5 19 891 A L + 0 0 66 -11,-2.7 -1,-0.1 -2,-0.7 -10,-0.1 0.526 55.4 103.7 -83.6 -7.8 31.7 30.2 -14.6 20 892 A S S > S- 0 0 14 -12,-0.2 3,-1.4 1,-0.1 -14,-0.1 -0.241 91.3-104.8 -67.4 165.0 29.5 32.3 -17.0 21 893 A R T 3 S+ 0 0 192 1,-0.2 -1,-0.1 2,-0.1 -15,-0.1 0.748 117.5 66.7 -61.3 -24.1 30.9 33.2 -20.4 22 894 A Y T 3 S- 0 0 67 -16,-0.1 -1,-0.2 1,-0.0 3,-0.1 0.664 84.8-155.7 -77.9 -15.3 31.4 36.8 -19.1 23 895 A A < - 0 0 59 -3,-1.4 -2,-0.1 1,-0.1 -4,-0.1 0.870 15.4-159.5 43.9 48.5 34.1 35.7 -16.7 24 896 A S - 0 0 5 1,-0.1 -6,-0.5 33,-0.1 2,-0.3 -0.301 21.9-104.2 -57.7 144.8 33.5 38.7 -14.5 25 897 A K E -I 55 0C 143 30,-1.2 30,-3.2 -3,-0.1 2,-0.5 -0.545 30.0-150.2 -81.2 137.6 36.4 39.4 -12.2 26 898 A I E -I 54 0C 30 -2,-0.3 2,-0.6 28,-0.2 28,-0.2 -0.920 8.6-168.8-112.0 124.4 36.2 38.5 -8.5 27 899 A N E -I 53 0C 89 26,-3.1 26,-2.8 -2,-0.5 2,-0.4 -0.952 12.7-162.7-114.3 111.5 38.1 40.5 -5.7 28 900 A I E -I 52 0C 66 -2,-0.6 24,-0.2 24,-0.2 22,-0.1 -0.803 12.9-129.2-102.0 131.9 38.0 38.7 -2.4 29 901 A G > - 0 0 16 22,-3.1 3,-1.0 -2,-0.4 21,-0.1 -0.262 24.3-110.8 -73.0 164.6 38.8 40.5 0.9 30 902 A S T 3 S+ 0 0 101 1,-0.3 20,-0.2 -2,-0.0 -1,-0.1 0.617 111.9 52.8 -73.4 -13.7 41.3 39.2 3.4 31 903 A K T 3 S+ 0 0 117 18,-2.2 14,-0.5 20,-0.1 2,-0.4 -0.075 75.2 118.5-116.2 32.9 38.6 38.2 6.0 32 904 A V E < -B 44 0A 18 -3,-1.0 2,-0.4 17,-0.2 12,-0.2 -0.825 51.0-152.1 -92.7 136.7 36.3 36.1 3.9 33 905 A N E -B 43 0A 64 10,-2.2 10,-3.6 -2,-0.4 2,-0.4 -0.903 6.4-157.4-113.1 140.3 36.0 32.5 5.2 34 906 A F E -B 42 0A 50 -2,-0.4 8,-0.2 8,-0.2 5,-0.2 -0.940 30.7-106.0-111.5 142.0 35.3 29.4 3.2 35 907 A D - 0 0 23 6,-2.3 6,-0.2 3,-0.5 5,-0.0 -0.435 27.9-130.7 -63.1 130.1 33.9 26.2 4.8 36 908 A P S S+ 0 0 99 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.740 102.1 30.3 -53.7 -32.1 36.7 23.6 4.9 37 909 A I S S+ 0 0 78 1,-0.3 2,-0.6 4,-0.0 3,-0.1 0.805 127.6 36.0-102.9 -35.8 34.6 20.8 3.3 38 910 A D > - 0 0 11 1,-0.1 3,-2.4 3,-0.1 -3,-0.5 -0.821 66.1-175.4-119.9 93.7 32.2 22.7 1.1 39 911 A K T 3 S+ 0 0 88 -2,-0.6 -1,-0.1 1,-0.3 -27,-0.1 0.545 77.3 72.6 -73.4 -5.3 34.2 25.6 -0.3 40 912 A N T 3 S+ 0 0 26 -29,-0.1 2,-0.7 -6,-0.1 159,-0.4 0.655 79.3 91.4 -74.6 -15.3 31.2 27.0 -2.1 41 913 A Q < - 0 0 3 -3,-2.4 -6,-2.3 -6,-0.2 2,-0.4 -0.766 65.0-168.7 -85.3 116.5 30.0 28.0 1.4 42 914 A I E -BC 34 197A 8 155,-2.8 155,-2.5 -2,-0.7 2,-0.5 -0.888 10.3-154.0-113.8 128.8 31.2 31.6 2.1 43 915 A Q E -BC 33 196A 21 -10,-3.6 -10,-2.2 -2,-0.4 2,-0.5 -0.901 7.3-169.0-107.7 125.6 31.2 33.3 5.4 44 916 A L E -BC 32 195A 0 151,-2.5 151,-2.1 -2,-0.5 2,-0.1 -0.967 8.8-161.6-114.9 120.6 31.1 37.1 5.6 45 917 A F E - C 0 194A 63 -14,-0.5 2,-2.1 -2,-0.5 140,-0.5 -0.400 38.5 -92.9 -91.2 171.2 31.6 38.8 9.0 46 918 A N S S+ 0 0 36 147,-1.1 2,-0.3 145,-0.3 147,-0.1 -0.437 89.4 112.4 -82.7 65.0 30.8 42.3 10.1 47 919 A L S > S- 0 0 82 -2,-2.1 3,-2.3 3,-0.3 138,-0.2 -0.998 75.7-123.5-140.4 139.9 34.3 43.5 9.2 48 920 A E T 3 S+ 0 0 128 -2,-0.3 -1,-0.1 1,-0.3 -19,-0.0 0.830 112.7 48.6 -50.1 -39.4 35.4 45.9 6.5 49 921 A S T 3 S+ 0 0 51 1,-0.1 -18,-2.2 -20,-0.1 2,-1.2 0.397 87.5 91.0 -87.0 1.8 37.7 43.3 4.9 50 922 A S < + 0 0 0 -3,-2.3 135,-0.5 -20,-0.2 2,-0.3 -0.710 69.3 107.3 -97.9 82.7 35.1 40.6 4.9 51 923 A K - 0 0 56 -2,-1.2 -22,-3.1 133,-0.1 2,-0.4 -0.987 54.8-147.8-155.6 155.3 33.8 41.3 1.5 52 924 A I E -IJ 28 183C 1 131,-2.2 131,-3.3 -2,-0.3 2,-0.5 -1.000 13.4-161.3-130.4 132.0 33.6 40.1 -2.1 53 925 A E E -IJ 27 182C 51 -26,-2.8 -26,-3.1 -2,-0.4 2,-0.5 -0.957 1.2-161.5-113.3 128.4 33.5 42.4 -5.1 54 926 A V E -IJ 26 181C 0 127,-2.7 127,-2.2 -2,-0.5 2,-0.7 -0.948 9.8-150.2-108.4 127.3 32.3 41.2 -8.5 55 927 A I E -IJ 25 180C 63 -30,-3.2 -30,-1.2 -2,-0.5 2,-0.3 -0.861 16.0-149.1-101.1 109.0 33.3 43.4 -11.4 56 928 A L - 0 0 8 123,-3.2 5,-0.1 -2,-0.7 -49,-0.1 -0.593 16.3-115.6 -84.7 136.8 30.8 43.2 -14.2 57 929 A K >> - 0 0 100 -2,-0.3 3,-1.9 1,-0.1 4,-0.5 -0.392 34.6-112.6 -57.4 142.5 31.6 43.5 -17.8 58 930 A N G >4 S+ 0 0 137 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.832 112.8 64.6 -50.2 -38.5 29.8 46.7 -19.2 59 931 A A G 34 S+ 0 0 92 1,-0.3 -1,-0.3 -37,-0.1 -2,-0.0 0.679 106.3 41.4 -62.4 -23.5 27.5 44.5 -21.4 60 932 A I G <4 S+ 0 0 19 -3,-1.9 -1,-0.3 2,-0.1 2,-0.2 0.343 83.3 117.9-111.4 5.4 25.8 42.9 -18.4 61 933 A V S << S- 0 0 23 -3,-1.3 2,-0.6 -4,-0.5 118,-0.1 -0.521 74.1-115.3 -63.5 132.7 25.5 46.0 -16.3 62 934 A Y + 0 0 19 116,-0.4 115,-2.7 -2,-0.2 2,-0.2 -0.673 54.6 147.6 -79.7 120.4 21.8 46.6 -15.7 63 935 A N E +O 176 0D 76 -2,-0.6 2,-0.3 113,-0.2 113,-0.3 -0.710 33.2 114.6-152.6 88.4 20.8 49.9 -17.3 64 936 A S E -O 175 0D 4 111,-2.3 111,-2.6 -2,-0.2 -2,-0.0 -1.000 57.8-152.4-161.8 153.4 17.2 49.6 -18.5 65 937 A M S S+ 0 0 125 -2,-0.3 -1,-0.1 109,-0.3 111,-0.0 0.511 105.4 19.9 -96.8 -14.9 13.6 50.5 -18.5 66 938 A Y S S+ 0 0 165 2,-0.1 85,-0.4 86,-0.0 2,-0.2 0.600 83.3 115.5-137.1 -19.2 12.4 47.1 -19.8 67 939 A E - 0 0 79 84,-0.1 2,-0.2 83,-0.1 138,-0.1 -0.461 53.5-139.9 -71.8 128.5 14.9 44.2 -19.3 68 940 A N + 0 0 48 -2,-0.2 2,-0.3 136,-0.2 82,-0.2 -0.536 28.3 169.2 -82.9 150.2 13.8 41.5 -17.0 69 941 A F E -D 149 0A 11 80,-1.3 80,-1.5 -2,-0.2 2,-0.3 -0.989 15.9-163.8-158.7 159.9 16.2 39.8 -14.6 70 942 A S E -DE 148 203A 0 133,-2.1 133,-2.7 -2,-0.3 2,-0.3 -0.924 4.8-155.1-141.8 162.1 16.5 37.5 -11.7 71 943 A T E -DE 147 202A 0 76,-2.5 76,-2.8 -2,-0.3 2,-0.3 -0.981 9.1-173.1-137.0 149.1 18.9 36.5 -8.9 72 944 A S E +DE 146 201A 0 129,-2.0 129,-2.7 -2,-0.3 2,-0.3 -0.990 14.7 145.2-138.3 151.9 19.3 33.3 -6.9 73 945 A F E -D 145 0A 0 72,-2.0 72,-3.2 -2,-0.3 2,-0.4 -0.947 39.8-117.0-171.5 161.1 21.5 32.3 -4.0 74 946 A W E -DE 144 198A 3 124,-2.7 124,-2.0 -2,-0.3 2,-0.3 -0.850 33.7-176.0-104.3 146.8 21.5 30.2 -0.8 75 947 A I E -DE 143 197A 0 68,-2.3 68,-2.5 -2,-0.4 2,-0.4 -0.991 20.5-158.9-143.0 150.2 21.9 31.9 2.5 76 948 A R E - E 0 196A 5 120,-2.4 120,-2.1 -2,-0.3 66,-0.2 -0.977 16.4-168.4-132.5 114.7 22.3 30.9 6.2 77 949 A I - 0 0 4 61,-0.5 63,-2.2 -2,-0.4 64,-0.2 -0.916 18.6-129.1-112.9 115.4 21.4 33.6 8.6 78 950 A P - 0 0 3 0, 0.0 341,-0.2 0, 0.0 340,-0.1 -0.180 40.2 -86.1 -59.4 152.1 22.3 33.2 12.3 79 951 A K - 0 0 1 339,-2.7 2,-0.5 60,-0.1 198,-0.1 -0.251 42.3-113.2 -53.4 142.4 19.5 33.8 14.8 80 952 A Y + 0 0 0 196,-0.2 -1,-0.1 1,-0.1 3,-0.1 -0.732 40.3 173.3 -78.9 128.9 19.1 37.4 15.9 81 953 A F + 0 0 66 -2,-0.5 2,-0.3 1,-0.1 -1,-0.1 0.661 49.6 53.5-109.7 -26.2 20.1 37.5 19.6 82 954 A N S > S- 0 0 80 194,-0.1 3,-2.0 1,-0.1 4,-0.2 -0.883 73.5-123.1-127.4 149.2 20.1 41.2 20.7 83 955 A S G > S+ 0 0 78 -2,-0.3 3,-1.4 1,-0.3 -1,-0.1 0.667 103.7 76.6 -63.1 -16.9 17.7 44.2 20.6 84 956 A I G 3 S+ 0 0 74 1,-0.3 -1,-0.3 105,-0.1 105,-0.2 0.746 89.0 60.6 -62.9 -21.9 20.4 46.2 18.7 85 957 A S G X S+ 0 0 2 -3,-2.0 23,-0.8 104,-0.1 3,-0.8 0.611 81.5 100.9 -82.7 -11.8 19.2 44.1 15.7 86 958 A L T < S+ 0 0 55 -3,-1.4 3,-0.0 1,-0.3 23,-0.0 -0.497 96.0 4.5 -69.2 141.8 15.6 45.4 15.9 87 959 A N T 3 S+ 0 0 142 -2,-0.2 -1,-0.3 1,-0.1 2,-0.2 0.919 98.4 124.6 48.3 52.9 14.9 48.1 13.4 88 960 A N < - 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M 0 110C 23 3,-1.5 3,-2.7 -2,-0.3 -18,-0.1 -0.915 58.2 -46.7-155.7 175.3 16.8 43.1 9.1 108 980 A Y T 3 S- 0 0 34 -23,-0.8 -21,-0.1 1,-0.3 3,-0.1 -0.309 129.8 -10.9 -50.4 118.0 15.5 41.4 12.2 109 981 A G T 3 S+ 0 0 0 1,-0.2 20,-2.6 19,-0.1 2,-0.3 0.715 119.8 106.5 63.2 23.4 13.5 38.4 10.8 110 982 A E E < -MN 107 128C 37 -3,-2.7 -3,-1.5 18,-0.2 2,-0.4 -0.986 50.6-166.0-140.5 145.4 13.7 39.7 7.2 111 983 A I E -MN 106 127C 0 16,-2.5 16,-2.9 -2,-0.3 2,-0.4 -0.998 30.0-168.8-118.7 128.6 15.2 39.3 3.7 112 984 A I E -MN 105 126C 0 -7,-2.9 -7,-2.8 -2,-0.4 2,-0.4 -0.958 18.2-161.4-128.7 134.6 14.5 42.4 1.6 113 985 A W E -MN 104 125C 1 12,-2.8 12,-1.9 -2,-0.4 2,-0.4 -0.956 15.6-170.3-110.1 132.0 15.0 43.2 -2.1 114 986 A T E -MN 103 124C 2 -11,-2.3 -11,-1.6 -2,-0.4 2,-0.4 -0.989 8.1-172.0-127.3 132.8 15.0 46.8 -3.1 115 987 A L E -MN 102 123C 1 8,-2.5 8,-2.0 -2,-0.4 2,-0.4 -0.945 7.2-175.9-115.6 142.9 14.9 48.3 -6.6 116 988 A Q E -MN 101 122C 14 -15,-2.3 -15,-2.6 -2,-0.4 60,-0.3 -0.981 11.2-149.6-143.6 128.7 15.4 52.0 -7.3 117 989 A D > - 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