==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-MAR-05 1Z0H . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE B; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR S.JAYARAMAN,S.ESWARMOORTHY,S.A.ASHRAF,L.A.SMITH, . 876 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42452.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 571 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 337 38.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 16 1.8 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 . 4 0.5 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 . 97 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 38 4.3 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 3 0 0 0 0 0 2 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 . 13 10 11 11 8 5 6 2 1 1 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 0 0 0 2 2 0 0 0 1 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 1 853 A N 0 0 157 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -12.4 11.6 15.7 17.5 2 854 A K + 0 0 161 1,-0.1 3,-0.1 2,-0.0 0, 0.0 0.856 360.0 113.0 55.5 31.4 8.1 15.9 18.7 3 855 A Y > + 0 0 146 1,-0.1 3,-0.8 2,-0.1 -1,-0.1 0.256 51.1 82.0-109.3 -1.5 8.2 12.4 17.4 4 856 A N T 3 + 0 0 94 1,-0.2 3,-0.4 2,-0.1 -1,-0.1 0.222 65.7 90.1 -88.5 13.1 7.8 11.2 21.0 5 857 A S T >> + 0 0 45 1,-0.2 3,-2.1 -3,-0.1 4,-0.6 0.499 57.9 95.6 -85.3 -5.9 4.0 11.8 20.5 6 858 A E G X4 S+ 0 0 96 -3,-0.8 3,-1.7 1,-0.3 -1,-0.2 0.901 78.0 54.3 -51.8 -48.1 3.6 8.2 19.3 7 859 A I G 34 S+ 0 0 20 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.457 102.4 60.8 -70.0 2.4 2.6 6.9 22.8 8 860 A L G X4 S+ 0 0 82 -3,-2.1 3,-2.0 3,-0.1 -1,-0.3 0.572 76.6 118.4-100.4 -13.7 -0.1 9.6 22.8 9 861 A N T << S+ 0 0 92 -3,-1.7 3,-0.1 -4,-0.6 -3,-0.0 -0.250 84.5 6.5 -55.5 138.5 -1.8 8.1 19.7 10 862 A N T 3 S+ 0 0 86 1,-0.2 200,-2.0 199,-0.1 2,-0.3 0.574 90.6 149.4 63.9 13.9 -5.4 6.9 20.3 11 863 A I E < +A 209 0A 19 -3,-2.0 198,-0.3 198,-0.2 -1,-0.2 -0.599 18.3 169.2 -79.2 134.9 -5.4 8.3 23.9 12 864 A I E S+ 0 0 24 196,-2.5 2,-0.3 1,-0.4 197,-0.2 0.423 70.7 29.2-124.0 -5.8 -8.8 9.4 25.1 13 865 A L E +A 208 0A 1 195,-1.2 195,-2.2 13,-0.1 -1,-0.4 -0.882 59.0 173.4-156.2 121.9 -8.1 9.9 28.8 14 866 A N E -A 207 0A 19 -2,-0.3 11,-2.7 193,-0.2 2,-0.6 -0.835 17.3-156.8-134.4 93.0 -4.7 11.0 30.2 15 867 A L E +H 24 0B 4 191,-2.3 2,-0.3 -2,-0.4 191,-0.2 -0.625 24.8 168.3 -77.3 119.7 -4.8 11.7 34.0 16 868 A R E -H 23 0B 74 7,-2.5 7,-2.5 -2,-0.6 2,-0.2 -0.957 36.8-105.6-134.3 150.4 -1.9 14.0 34.9 17 869 A Y E +H 22 0B 67 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.492 44.2 157.8 -74.8 139.5 -0.8 16.1 37.8 18 870 A K - 0 0 108 3,-2.3 3,-0.2 -2,-0.2 -2,-0.0 -0.835 63.4 -14.7-165.3 122.3 -1.2 19.8 37.6 19 871 A D S S- 0 0 134 -2,-0.3 3,-0.1 1,-0.2 23,-0.0 0.933 125.7 -47.9 45.8 69.6 -1.4 22.5 40.3 20 872 A N S S+ 0 0 119 1,-0.2 2,-0.3 -3,-0.0 -1,-0.2 0.822 127.7 76.6 43.6 43.7 -2.1 20.2 43.3 21 873 A N S S- 0 0 61 -3,-0.2 -3,-2.3 20,-0.1 2,-0.4 -0.922 78.9-110.6-161.0 178.4 -4.8 18.4 41.3 22 874 A L E +H 17 0B 3 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.986 34.9 175.7-124.7 136.2 -5.3 15.8 38.6 23 875 A I E -H 16 0B 48 -7,-2.5 -7,-2.5 -2,-0.4 2,-0.7 -0.966 35.3-108.2-140.1 156.3 -6.6 16.7 35.1 24 876 A D E +H 15 0B 16 6,-0.5 3,-0.4 -2,-0.3 5,-0.3 -0.750 29.8 177.6 -87.3 115.0 -7.3 15.0 31.8 25 877 A L + 0 0 93 -11,-2.7 -1,-0.1 -2,-0.7 -10,-0.1 0.121 51.8 105.7-102.3 20.7 -4.8 16.2 29.3 26 878 A S S S- 0 0 19 -12,-0.1 -1,-0.2 -14,-0.1 -13,-0.1 0.757 93.1-115.6 -70.2 -23.7 -6.0 13.9 26.5 27 879 A G S S+ 0 0 72 -3,-0.4 -2,-0.1 -13,-0.1 -1,-0.1 0.291 100.1 92.2 104.2 -7.9 -7.6 16.9 24.8 28 880 A Y S S- 0 0 147 -16,-0.1 -3,-0.1 2,-0.0 -16,-0.0 0.428 87.1-134.3 -96.0 -1.8 -11.1 15.6 25.3 29 881 A G - 0 0 61 -5,-0.3 2,-0.1 1,-0.1 -4,-0.1 0.895 25.6-169.1 51.0 59.6 -11.5 17.4 28.6 30 882 A A - 0 0 26 1,-0.1 -6,-0.5 31,-0.0 2,-0.5 -0.461 29.6-108.8 -74.2 150.5 -13.1 14.9 30.9 31 883 A K E -I 59 0C 121 28,-1.8 28,-2.7 -2,-0.1 2,-0.5 -0.715 37.7-166.1 -83.1 124.0 -14.3 16.3 34.2 32 884 A V E -I 58 0C 25 -2,-0.5 2,-0.6 26,-0.2 26,-0.2 -0.951 10.7-173.9-119.2 122.9 -12.1 15.2 37.1 33 885 A E E -I 57 0C 58 24,-3.3 24,-2.7 -2,-0.5 2,-0.6 -0.944 3.4-170.8-117.5 113.2 -12.9 15.4 40.8 34 886 A V E -I 56 0C 35 -2,-0.6 22,-0.2 22,-0.2 2,-0.1 -0.905 15.5-145.3-103.6 123.3 -10.2 14.5 43.3 35 887 A Y > - 0 0 75 20,-2.3 3,-2.1 -2,-0.6 18,-0.0 -0.477 26.9-101.7 -87.4 160.8 -11.4 14.3 46.9 36 888 A D T 3 S+ 0 0 154 1,-0.3 18,-0.2 -2,-0.1 -1,-0.1 0.632 113.7 66.2 -54.8 -20.3 -9.4 15.3 50.0 37 889 A G T 3 S+ 0 0 17 16,-2.8 2,-0.6 18,-0.1 17,-0.3 0.597 80.8 92.4 -80.1 -10.5 -8.5 11.7 50.9 38 890 A V S < S- 0 0 11 -3,-2.1 2,-0.4 15,-0.5 10,-0.2 -0.758 70.8-144.4 -88.5 120.3 -6.4 11.2 47.8 39 891 A E E -B 47 0A 102 8,-1.3 8,-1.9 -2,-0.6 2,-0.4 -0.710 21.9-173.6 -83.8 132.1 -2.8 12.1 48.4 40 892 A L E -B 46 0A 28 -2,-0.4 2,-0.3 6,-0.2 6,-0.2 -0.980 7.4-179.3-129.4 139.3 -1.1 13.7 45.4 41 893 A N > - 0 0 27 4,-1.4 3,-1.3 -2,-0.4 4,-0.2 -0.888 42.3-103.3-132.8 166.0 2.5 14.6 44.7 42 894 A D T 3 S+ 0 0 121 -2,-0.3 -25,-0.1 1,-0.3 -1,-0.0 0.773 111.1 71.9 -57.0 -31.3 4.4 16.3 41.8 43 895 A K T 3 S- 0 0 61 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.269 116.1-108.3 -72.7 14.1 5.9 12.9 40.7 44 896 A N S < S+ 0 0 18 -3,-1.3 161,-0.6 1,-0.2 2,-0.4 0.564 76.2 136.7 71.1 11.3 2.4 12.0 39.4 45 897 A Q E - C 0 204A 10 -4,-0.2 -4,-1.4 159,-0.2 2,-0.4 -0.755 30.3-175.8 -93.5 131.9 1.9 9.4 42.1 46 898 A F E -BC 40 203A 4 157,-2.6 157,-2.6 -2,-0.4 2,-0.4 -0.971 11.7-146.9-128.2 147.0 -1.5 9.3 43.9 47 899 A K E -BC 39 202A 26 -8,-1.9 -8,-1.3 -2,-0.4 2,-0.5 -0.943 1.8-157.1-119.2 128.9 -2.6 7.1 46.8 48 900 A L E - C 0 201A 0 153,-2.9 153,-2.3 -2,-0.4 2,-0.2 -0.873 21.7-177.3-101.7 132.1 -6.0 5.7 47.5 49 901 A T - 0 0 33 -2,-0.5 142,-0.5 151,-0.2 151,-0.2 -0.549 44.2 -90.9-119.2-174.8 -6.6 4.8 51.2 50 902 A S S S+ 0 0 45 149,-0.5 2,-0.1 147,-0.4 150,-0.1 0.613 87.3 115.6 -74.1 -11.0 -9.4 3.2 53.3 51 903 A S S > S- 0 0 55 -14,-0.2 3,-2.2 1,-0.1 -2,-0.2 -0.347 71.1-132.7 -65.3 137.0 -10.9 6.7 53.9 52 904 A A T 3 S+ 0 0 78 1,-0.3 -1,-0.1 -2,-0.1 -15,-0.0 0.800 108.7 51.8 -56.6 -32.9 -14.4 7.3 52.4 53 905 A N T 3 S+ 0 0 74 1,-0.1 -16,-2.8 -17,-0.0 2,-1.1 0.193 83.1 100.5 -91.3 14.1 -13.2 10.7 51.0 54 906 A S < + 0 0 0 -3,-2.2 137,-0.5 -17,-0.3 2,-0.3 -0.748 61.3 103.3 -99.3 83.8 -10.2 9.0 49.3 55 907 A K - 0 0 55 -2,-1.1 -20,-2.3 135,-0.1 2,-0.4 -0.981 56.5-141.5-157.0 164.6 -11.6 8.7 45.8 56 908 A I E -IJ 34 189C 0 133,-2.3 133,-3.3 -2,-0.3 2,-0.5 -1.000 13.7-160.5-134.3 130.6 -11.5 10.2 42.3 57 909 A R E -IJ 33 188C 62 -24,-2.7 -24,-3.3 -2,-0.4 2,-0.5 -0.962 5.9-172.7-116.5 126.5 -14.5 10.7 40.1 58 910 A V E -IJ 32 187C 0 129,-1.8 129,-2.9 -2,-0.5 2,-0.4 -0.975 7.2-159.4-118.9 127.0 -14.1 11.1 36.3 59 911 A T E -I 31 0C 33 -28,-2.7 -28,-1.8 -2,-0.5 2,-0.2 -0.915 9.8-165.7-110.3 134.3 -17.1 12.0 34.2 60 912 A Q - 0 0 47 124,-0.4 124,-0.1 -2,-0.4 126,-0.0 -0.560 39.3 -54.5-111.1 175.4 -17.1 11.4 30.5 61 913 A N - 0 0 126 -2,-0.2 2,-0.2 1,-0.1 -1,-0.2 -0.199 56.6-122.9 -53.8 132.1 -19.3 12.5 27.5 62 914 A Q - 0 0 134 -3,-0.1 2,-0.6 1,-0.0 -1,-0.1 -0.493 14.6-140.4 -78.3 146.9 -23.0 11.8 28.0 63 915 A N + 0 0 20 1,-0.2 5,-0.1 -2,-0.2 -1,-0.0 -0.939 23.4 175.2-110.8 111.3 -24.8 9.6 25.3 64 916 A I S S+ 0 0 153 -2,-0.6 -1,-0.2 3,-0.1 3,-0.0 0.982 72.3 14.0 -81.4 -64.8 -28.3 10.9 24.6 65 917 A I S S+ 0 0 130 2,-0.0 2,-0.2 0, 0.0 -2,-0.1 0.870 128.2 26.4 -83.1 -42.1 -29.9 9.0 21.7 66 918 A F S S- 0 0 156 1,-0.0 2,-0.4 0, 0.0 -3,-0.0 -0.502 86.6 -96.3-112.9-176.7 -27.6 5.9 21.5 67 919 A N - 0 0 110 -2,-0.2 2,-0.6 116,-0.0 -3,-0.1 -0.837 31.3-130.4-103.1 141.8 -25.3 4.0 23.8 68 920 A S + 0 0 51 -2,-0.4 115,-2.3 -5,-0.1 116,-0.7 -0.831 38.5 168.6 -93.9 121.9 -21.6 4.8 23.8 69 921 A V E -O 182 0D 54 -2,-0.6 2,-0.3 113,-0.3 113,-0.2 -0.858 29.9-125.1-132.1 165.7 -19.6 1.6 23.5 70 922 A F E +O 181 0D 39 111,-1.2 111,-0.5 -2,-0.3 3,-0.1 -0.843 16.1 180.0-110.1 147.6 -16.0 0.5 22.9 71 923 A L S S+ 0 0 122 1,-0.5 2,-0.4 -2,-0.3 -1,-0.2 0.730 83.3 5.5-104.0 -68.3 -14.9 -2.0 20.2 72 924 A D S S+ 0 0 53 138,-0.3 -1,-0.5 85,-0.1 2,-0.3 -0.962 81.1 155.4-117.6 134.6 -11.2 -2.0 21.0 73 925 A F E -D 156 0A 7 83,-1.4 83,-1.9 -2,-0.4 2,-0.3 -0.987 21.8-155.0-156.4 157.6 -9.8 -0.2 24.0 74 926 A S E -DE 155 209A 0 135,-2.5 135,-2.8 -2,-0.3 2,-0.4 -0.974 4.8-152.5-137.3 153.4 -6.8 -0.2 26.4 75 927 A V E -DE 154 208A 0 79,-2.7 79,-2.6 -2,-0.3 2,-0.3 -0.993 15.8-173.3-129.8 127.6 -6.0 0.8 29.9 76 928 A S E +DE 153 207A 0 131,-3.2 131,-2.7 -2,-0.4 2,-0.3 -0.927 18.0 130.0-123.4 147.7 -2.5 1.8 31.1 77 929 A F E -D 152 0A 0 75,-2.1 75,-3.4 -2,-0.3 2,-0.3 -0.935 44.6-119.8 177.6 158.7 -1.1 2.6 34.5 78 930 A W E -DE 151 204A 13 126,-2.4 126,-1.9 -2,-0.3 2,-0.3 -0.835 35.1-175.2-107.5 153.5 1.7 1.9 37.0 79 931 A I E -DE 150 203A 0 71,-2.2 71,-1.9 -2,-0.3 2,-0.4 -0.972 21.7-157.1-147.1 157.1 0.7 0.5 40.4 80 932 A R E - E 0 202A 9 122,-2.0 122,-1.6 -2,-0.3 69,-0.1 -0.918 13.2-167.3-141.3 112.2 2.3 -0.3 43.8 81 933 A I - 0 0 1 -2,-0.4 66,-2.8 64,-0.4 67,-0.2 -0.885 22.9-123.5-102.5 120.8 0.5 -2.8 46.0 82 934 A P - 0 0 11 0, 0.0 354,-0.2 0, 0.0 353,-0.1 -0.245 31.6 -96.9 -65.2 154.1 1.7 -3.1 49.6 83 935 A K - 0 0 10 352,-2.8 3,-0.0 1,-0.1 32,-0.0 -0.281 46.2 -97.7 -64.2 152.5 2.8 -6.5 51.0 84 936 A Y - 0 0 4 1,-0.1 2,-0.5 2,-0.0 353,-0.3 -0.266 37.4-106.8 -67.0 159.2 0.3 -8.5 53.0 85 937 A K > - 0 0 71 3,-0.2 3,-1.9 1,-0.1 7,-0.2 -0.779 20.3-137.3 -88.9 132.0 0.3 -8.3 56.8 86 938 A N G > S+ 0 0 31 -2,-0.5 3,-0.6 1,-0.3 -1,-0.1 0.847 107.0 46.7 -58.2 -33.7 1.7 -11.5 58.3 87 939 A D G 3 S+ 0 0 149 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.360 112.1 51.3 -89.2 3.4 -1.0 -11.4 60.9 88 940 A G G <> + 0 0 24 -3,-1.9 4,-1.8 1,-0.1 -1,-0.2 -0.039 66.3 128.4-130.5 34.5 -3.8 -10.7 58.3 89 941 A I H <> + 0 0 11 -3,-0.6 4,-2.6 1,-0.2 5,-0.3 0.892 69.7 53.7 -56.3 -49.1 -3.2 -13.4 55.8 90 942 A Q H > S+ 0 0 97 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.929 110.2 45.9 -55.4 -51.2 -6.8 -14.7 55.6 91 943 A N H > S+ 0 0 96 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.876 112.2 53.7 -60.9 -37.8 -8.3 -11.3 54.9 92 944 A Y H < S+ 0 0 24 -4,-1.8 23,-0.3 1,-0.2 -2,-0.2 0.950 113.4 40.3 -63.2 -50.7 -5.6 -10.6 52.3 93 945 A I H < S+ 0 0 26 -4,-2.6 -2,-0.2 1,-0.1 -1,-0.2 0.877 125.3 34.5 -68.6 -36.0 -6.3 -13.8 50.3 94 946 A H H < S+ 0 0 108 -4,-2.5 2,-0.8 -5,-0.3 -2,-0.2 0.797 94.8 80.1 -94.6 -30.1 -10.1 -13.8 50.6 95 947 A N < - 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