==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN,HYDROLASE 20-OCT-06 2NM1 . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN TYPE B; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR R.JIN,A.RUMMEL,T.BINZ,A.T.BRUNGER . 447 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21192.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 279 62.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 157 35.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 46 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 6.5 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 0 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 5 4 5 7 3 2 3 2 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 1 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 1 858 A S > 0 0 132 0, 0.0 3,-1.9 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 8.3 16.3 -27.2 11.8 2 859 A E G > + 0 0 90 1,-0.3 3,-1.2 2,-0.2 215,-0.1 0.886 360.0 50.8 -52.8 -45.8 16.1 -25.6 15.3 3 860 A I G 3 S+ 0 0 20 1,-0.2 -1,-0.3 213,-0.1 210,-0.0 0.154 105.3 59.3 -83.0 20.7 12.3 -26.3 15.5 4 861 A L G X S+ 0 0 84 -3,-1.9 3,-0.8 3,-0.0 2,-0.3 0.234 77.0 113.6-127.1 6.6 12.8 -29.9 14.5 5 862 A N T < S+ 0 0 79 -3,-1.2 3,-0.1 1,-0.2 202,-0.1 -0.646 87.2 2.0 -83.9 137.9 15.1 -30.9 17.4 6 863 A N T 3 S+ 0 0 82 -2,-0.3 200,-2.5 1,-0.2 2,-0.4 0.644 87.6 154.8 63.9 15.5 13.8 -33.5 19.9 7 864 A I E < +A 205 0A 15 -3,-0.8 198,-0.3 198,-0.2 -1,-0.2 -0.616 15.5 169.8 -76.5 130.8 10.5 -33.8 17.9 8 865 A I E + 0 0 2 196,-3.0 2,-0.3 1,-0.4 49,-0.2 0.454 68.8 28.2-118.9 -6.7 8.9 -37.2 18.6 9 866 A L E +A 204 0A 1 195,-1.4 195,-2.6 13,-0.1 -1,-0.4 -0.902 57.5 170.6-154.7 125.9 5.5 -36.6 17.0 10 867 A N E -A 203 0A 13 -2,-0.3 11,-3.0 193,-0.2 2,-0.5 -0.773 16.5-160.9-139.8 89.8 4.8 -34.3 14.0 11 868 A L E +H 20 0B 3 191,-2.2 2,-0.3 -2,-0.3 191,-0.3 -0.627 20.7 168.3 -79.5 121.3 1.3 -34.8 12.6 12 869 A R E -H 19 0B 55 7,-2.7 7,-2.6 -2,-0.5 2,-0.1 -0.944 37.5-101.4-133.9 152.5 0.9 -33.4 9.1 13 870 A Y E +H 18 0B 68 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.454 44.8 159.9 -70.4 144.0 -1.6 -33.5 6.2 14 871 A K - 0 0 107 3,-2.5 -2,-0.0 -2,-0.1 24,-0.0 -0.792 63.9 -15.1-167.3 120.2 -0.8 -35.8 3.4 15 872 A D S S- 0 0 131 1,-0.2 3,-0.1 -2,-0.2 23,-0.0 0.923 127.1 -48.0 49.3 60.9 -3.1 -37.3 0.7 16 873 A N S S+ 0 0 114 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.902 127.2 88.6 48.7 45.0 -6.4 -36.5 2.5 17 874 A N S S- 0 0 75 20,-0.1 -3,-2.5 2,-0.0 2,-0.4 -0.964 76.3-114.8-158.7 169.6 -4.9 -38.0 5.6 18 875 A L E +H 13 0B 7 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.957 35.4 179.9-114.1 136.1 -2.8 -37.1 8.7 19 876 A I E -H 12 0B 64 -7,-2.6 -7,-2.7 -2,-0.4 2,-0.7 -0.974 32.7-115.0-138.6 147.8 0.6 -38.8 9.1 20 877 A D E +H 11 0B 10 6,-0.6 3,-0.3 -2,-0.3 5,-0.3 -0.755 29.9 176.3 -82.9 116.9 3.4 -38.7 11.7 21 878 A L + 0 0 94 -11,-3.0 -1,-0.1 -2,-0.7 -10,-0.1 0.150 47.9 109.1-106.3 17.4 6.4 -37.1 10.0 22 879 A S S S- 0 0 17 -14,-0.1 -1,-0.2 -12,-0.1 -13,-0.1 0.749 92.2-113.3 -63.0 -27.1 8.6 -37.2 13.1 23 880 A G S S+ 0 0 71 -3,-0.3 -1,-0.1 -13,-0.1 -2,-0.1 0.438 100.9 91.7 102.8 2.3 10.7 -39.9 11.6 24 881 A Y S S- 0 0 108 -16,-0.1 35,-0.1 2,-0.0 -3,-0.1 0.445 88.2-129.4-107.1 -3.5 9.6 -42.4 14.2 25 882 A G - 0 0 65 -5,-0.3 -4,-0.1 1,-0.1 -16,-0.1 0.804 32.0-176.0 62.4 39.6 6.7 -43.8 12.2 26 883 A A - 0 0 15 1,-0.1 -6,-0.6 31,-0.1 2,-0.4 -0.295 29.4-113.2 -64.1 149.3 3.8 -43.6 14.7 27 884 A K E -I 55 0C 116 28,-1.7 28,-2.6 -8,-0.1 2,-0.5 -0.730 31.7-166.2 -87.9 134.1 0.5 -45.1 13.5 28 885 A V E -I 54 0C 25 -2,-0.4 2,-0.6 26,-0.2 26,-0.2 -0.982 7.7-170.3-125.2 124.8 -2.3 -42.5 13.0 29 886 A E E -I 53 0C 67 24,-3.1 24,-2.8 -2,-0.5 2,-0.6 -0.926 3.5-172.1-119.1 105.9 -5.9 -43.5 12.5 30 887 A V E -I 52 0C 30 -2,-0.6 22,-0.2 22,-0.2 2,-0.1 -0.869 17.2-144.0 -96.6 120.3 -8.2 -40.6 11.5 31 888 A Y > - 0 0 74 20,-2.6 3,-2.1 -2,-0.6 20,-0.1 -0.472 27.3 -99.8 -84.7 159.9 -11.9 -41.6 11.6 32 889 A D T 3 S+ 0 0 156 1,-0.3 18,-0.2 -2,-0.1 -1,-0.1 0.565 114.5 68.2 -53.9 -15.8 -14.5 -40.4 9.1 33 890 A G T 3 S+ 0 0 16 16,-2.3 2,-0.6 18,-0.2 12,-0.3 0.470 80.2 92.4 -86.5 0.9 -15.9 -37.8 11.4 34 891 A V < - 0 0 14 -3,-2.1 2,-0.4 15,-0.4 10,-0.2 -0.827 68.7-145.4 -97.6 120.0 -12.8 -35.7 11.3 35 892 A E E -B 43 0A 106 8,-1.2 8,-2.4 -2,-0.6 2,-0.3 -0.708 22.8-178.3 -85.7 132.4 -12.7 -32.9 8.6 36 893 A L E -B 42 0A 25 -2,-0.4 2,-0.3 6,-0.2 6,-0.2 -0.968 8.0-175.8-127.7 144.5 -9.3 -32.3 7.1 37 894 A N > - 0 0 27 4,-1.6 3,-1.3 -2,-0.3 4,-0.3 -0.908 41.4-104.8-134.3 165.8 -8.0 -29.9 4.5 38 895 A D T 3 S+ 0 0 114 -2,-0.3 -25,-0.0 1,-0.3 -23,-0.0 0.372 111.2 75.5 -72.8 7.1 -4.7 -29.3 2.7 39 896 A K T 3 S- 0 0 81 2,-0.2 -1,-0.3 195,-0.0 3,-0.1 0.155 116.5-110.1 -98.0 16.5 -4.0 -26.2 4.9 40 897 A N S < S+ 0 0 27 -3,-1.3 161,-0.7 1,-0.2 2,-0.4 0.685 75.5 136.4 64.9 19.5 -3.2 -28.7 7.6 41 898 A Q E - C 0 200A 13 -4,-0.3 -4,-1.6 159,-0.2 2,-0.4 -0.775 31.7-172.6 -98.0 141.6 -6.4 -27.8 9.6 42 899 A F E -BC 36 199A 3 157,-2.7 157,-2.6 -2,-0.4 2,-0.5 -0.995 11.2-144.7-135.5 145.2 -8.5 -30.5 11.2 43 900 A K E -BC 35 198A 20 -8,-2.4 -8,-1.2 -2,-0.4 2,-0.5 -0.913 3.6-160.7-114.9 128.9 -11.9 -30.3 12.9 44 901 A L E + C 0 197A 0 153,-2.8 153,-2.0 -2,-0.5 2,-0.2 -0.931 20.4 178.5-105.8 125.4 -13.2 -32.3 15.8 45 902 A T - 0 0 31 -2,-0.5 142,-0.6 -12,-0.3 151,-0.2 -0.430 44.9 -93.3-111.9-171.0 -17.0 -32.3 16.2 46 903 A S S S+ 0 0 43 149,-0.5 150,-0.1 147,-0.5 148,-0.1 0.480 83.9 117.5 -85.6 -3.2 -19.4 -33.9 18.6 47 904 A S S > S- 0 0 60 -14,-0.2 3,-1.9 1,-0.1 140,-0.2 -0.366 73.5-124.8 -66.6 147.0 -20.0 -37.0 16.4 48 905 A A T 3 S+ 0 0 76 1,-0.3 -1,-0.1 138,-0.1 -15,-0.0 0.808 111.9 48.9 -61.1 -30.6 -18.9 -40.3 17.8 49 906 A N T 3 S+ 0 0 73 1,-0.1 -16,-2.3 -17,-0.1 2,-1.5 0.248 80.8 104.8 -94.8 12.5 -16.7 -41.0 14.8 50 907 A S < + 0 0 0 -3,-1.9 137,-0.5 -17,-0.3 2,-0.3 -0.663 61.9 105.4 -92.0 80.0 -15.0 -37.5 15.0 51 908 A K - 0 0 54 -2,-1.5 -20,-2.6 135,-0.1 2,-0.4 -0.992 55.9-145.0-156.2 160.9 -11.7 -38.7 16.4 52 909 A I E -IJ 30 185C 0 133,-2.1 133,-3.0 -2,-0.3 2,-0.5 -0.998 12.1-158.0-131.8 135.7 -8.1 -39.5 15.8 53 910 A R E -IJ 29 184C 69 -24,-2.8 -24,-3.1 -2,-0.4 2,-0.5 -0.961 6.9-171.3-117.4 124.6 -6.1 -42.3 17.4 54 911 A V E -IJ 28 183C 0 129,-2.6 129,-2.8 -2,-0.5 2,-0.6 -0.965 7.0-162.5-117.6 124.4 -2.3 -42.1 17.5 55 912 A T E -I 27 0C 28 -28,-2.6 -28,-1.7 -2,-0.5 127,-0.1 -0.935 23.3-138.0-105.9 114.5 -0.3 -45.1 18.7 56 913 A Q - 0 0 15 -2,-0.6 2,-0.7 124,-0.3 -47,-0.1 -0.371 20.4-102.0 -76.5 150.2 3.2 -44.0 19.6 57 914 A N > - 0 0 50 -49,-0.2 3,-1.6 1,-0.2 -1,-0.1 -0.610 30.8-153.3 -68.9 111.2 6.4 -45.8 18.8 58 915 A Q T 3 S+ 0 0 106 -2,-0.7 -1,-0.2 1,-0.3 -2,-0.0 0.637 85.6 71.4 -65.0 -15.3 7.3 -47.4 22.1 59 916 A N T 3 S+ 0 0 140 -35,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.606 71.9 110.4 -77.6 -10.2 11.0 -47.4 21.4 60 917 A I < - 0 0 21 -3,-1.6 2,-0.4 -36,-0.1 -52,-0.0 -0.410 66.1-134.3 -65.8 139.7 11.2 -43.7 21.9 61 918 A I - 0 0 138 -2,-0.1 2,-0.2 145,-0.0 -1,-0.1 -0.824 19.1-166.9-103.6 135.6 13.0 -42.7 25.1 62 919 A F - 0 0 48 -2,-0.4 2,-0.2 1,-0.1 5,-0.1 -0.698 40.4 -78.3-112.3 164.6 11.8 -40.1 27.6 63 920 A N - 0 0 64 -2,-0.2 5,-0.2 5,-0.2 -1,-0.1 -0.467 38.1-164.7 -65.3 127.9 13.6 -38.4 30.5 64 921 A S S S+ 0 0 124 -2,-0.2 -1,-0.2 1,-0.1 3,-0.1 0.697 82.6 53.2 -87.3 -22.6 13.7 -40.8 33.4 65 922 A V S S- 0 0 125 1,-0.3 2,-0.3 111,-0.0 -1,-0.1 0.950 124.3 -8.7 -77.5 -53.0 14.5 -38.3 36.1 66 923 A F S S- 0 0 55 86,-0.1 2,-1.0 110,-0.0 -1,-0.3 -0.916 82.9 -83.1-141.5 168.1 11.7 -35.8 35.4 67 924 A L + 0 0 28 -2,-0.3 2,-0.5 86,-0.3 -3,-0.1 -0.634 51.8 173.2 -74.7 104.3 9.0 -35.1 33.0 68 925 A D + 0 0 29 -2,-1.0 2,-0.3 -5,-0.2 -5,-0.2 -0.678 27.8 105.2-118.2 78.2 10.9 -33.2 30.3 69 926 A F E -D 152 0A 2 83,-0.7 83,-2.0 -2,-0.5 2,-0.3 -0.947 45.0-144.3-151.2 171.2 8.7 -32.6 27.3 70 927 A S E -DE 151 205A 0 135,-2.3 135,-2.8 -2,-0.3 2,-0.4 -0.983 0.8-160.0-141.6 150.8 6.6 -30.2 25.2 71 928 A V E +DE 150 204A 0 79,-2.6 79,-3.2 -2,-0.3 2,-0.3 -0.987 15.2 178.1-129.1 137.0 3.5 -30.0 23.2 72 929 A S E +DE 149 203A 0 131,-2.3 131,-2.6 -2,-0.4 2,-0.3 -0.989 11.8 137.5-140.6 151.1 2.6 -27.4 20.5 73 930 A F E -D 148 0A 0 75,-2.2 75,-3.1 -2,-0.3 2,-0.4 -0.957 43.9-109.3-176.9 164.5 -0.3 -26.8 18.1 74 931 A W E -DE 147 200A 16 126,-2.8 126,-1.9 -2,-0.3 2,-0.3 -0.852 37.3-173.9-106.5 148.1 -2.5 -24.1 16.7 75 932 A I E -DE 146 199A 0 71,-2.5 71,-2.1 -2,-0.4 2,-0.4 -0.965 21.6-160.0-142.4 156.5 -6.1 -24.0 17.7 76 933 A R E - E 0 198A 8 122,-2.1 122,-1.8 -2,-0.3 69,-0.2 -0.900 14.3-167.9-140.5 110.3 -9.3 -22.1 16.9 77 934 A I - 0 0 1 64,-0.4 66,-2.3 67,-0.4 67,-0.2 -0.858 22.4-120.6-102.4 123.6 -12.1 -22.2 19.5 78 935 A P - 0 0 11 0, 0.0 349,-0.2 0, 0.0 65,-0.1 -0.129 31.7 -96.0 -63.4 155.8 -15.6 -21.0 18.6 79 936 A K - 0 0 11 347,-3.4 32,-0.0 63,-0.1 3,-0.0 -0.314 46.3 -99.1 -63.5 152.8 -17.4 -18.2 20.3 80 937 A Y - 0 0 3 1,-0.1 2,-0.5 2,-0.0 348,-0.3 -0.280 38.3-105.4 -66.9 158.9 -19.9 -19.1 23.0 81 938 A K > - 0 0 84 3,-0.2 3,-2.3 1,-0.1 7,-0.2 -0.785 22.6-136.2 -87.8 129.4 -23.6 -19.2 22.2 82 939 A N G > S+ 0 0 24 -2,-0.5 3,-0.6 1,-0.3 -1,-0.1 0.851 106.3 45.7 -53.9 -35.6 -25.3 -16.1 23.7 83 940 A D G 3 S+ 0 0 157 1,-0.2 -1,-0.3 2,-0.1 -2,-0.0 0.064 113.9 50.1 -96.6 25.2 -28.2 -18.3 24.9 84 941 A G G <> + 0 0 20 -3,-2.3 4,-1.8 2,-0.1 -3,-0.2 0.041 64.9 129.5-147.7 27.5 -25.9 -20.9 26.3 85 942 A I H <> + 0 0 9 -3,-0.6 4,-2.7 1,-0.2 5,-0.2 0.881 69.8 56.1 -53.3 -46.1 -23.5 -18.9 28.4 86 943 A Q H > S+ 0 0 86 1,-0.2 4,-2.1 2,-0.2 5,-0.3 0.936 108.7 43.9 -57.0 -52.0 -23.9 -21.0 31.5 87 944 A N H > S+ 0 0 103 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.890 112.5 55.3 -60.8 -37.8 -22.9 -24.4 30.0 88 945 A Y H < S+ 0 0 27 -4,-1.8 23,-0.2 1,-0.2 -2,-0.2 0.969 111.8 43.0 -57.0 -55.1 -20.0 -22.6 28.2 89 946 A I H < S+ 0 0 39 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.794 126.9 29.3 -62.0 -33.3 -18.7 -21.3 31.5 90 947 A H H < S+ 0 0 121 -4,-2.1 2,-0.8 -5,-0.2 -2,-0.2 0.777 93.9 87.6-104.2 -30.0 -19.2 -24.5 33.4 91 948 A N < - 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