==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 27-MAY-10 3N7L . COMPND 2 MOLECULE: NEUROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Z.FU,A.KARALEWITZ,A.KROKEN,M.R.BALDWIN,J.T.BARBIERI,J-J.P.KI . 418 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19092.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 285 68.2 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 . 167 40.0 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 . 8 1.9 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 . 53 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 4.5 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 0 1 0 0 1 0 0 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 . 5 3 3 6 4 3 2 3 1 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 . 0 0 0 0 0 1 0 1 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 1 863 A S 0 0 134 0, 0.0 3,-0.5 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 -50.0 28.9 -1.7 -8.0 2 864 A I > + 0 0 26 1,-0.2 3,-1.6 2,-0.1 4,-0.3 0.509 360.0 84.2 -88.9 -6.4 25.6 -0.0 -6.9 3 865 A N G > S+ 0 0 88 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 0.770 74.1 73.0 -65.5 -25.4 24.3 -3.4 -5.8 4 866 A D G 3 S+ 0 0 147 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.1 0.726 101.2 44.5 -61.0 -20.4 26.2 -2.9 -2.5 5 867 A S G < S+ 0 0 19 -3,-1.6 203,-3.1 -4,-0.0 2,-0.4 0.476 83.6 117.6-102.0 -5.4 23.4 -0.3 -1.8 6 868 A K E < +A 207 0A 30 -3,-1.3 201,-0.3 -4,-0.3 3,-0.1 -0.495 30.6 169.0 -67.1 120.0 20.5 -2.5 -2.9 7 869 A I E + 0 0 12 199,-2.8 2,-0.3 -2,-0.4 200,-0.2 0.482 65.6 32.5-110.7 -7.4 18.3 -3.1 0.1 8 870 A L E +A 206 0A 0 198,-1.3 198,-2.0 13,-0.1 -1,-0.3 -0.967 53.5 173.0-151.3 132.9 15.3 -4.6 -1.6 9 871 A S E -A 205 0A 1 -2,-0.3 11,-2.4 196,-0.2 2,-0.8 -0.704 13.6-165.0-143.7 85.0 15.1 -6.7 -4.7 10 872 A L E +AB 204 19A 1 194,-2.9 194,-1.4 -2,-0.2 2,-0.3 -0.638 27.1 157.3 -77.4 109.3 11.6 -8.0 -5.4 11 873 A Q E - B 0 18A 32 7,-2.9 7,-2.9 -2,-0.8 2,-0.7 -0.905 45.7-118.1-133.6 160.8 11.9 -10.8 -7.9 12 874 A N E + B 0 17A 16 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.885 40.1 169.1-100.3 110.8 10.0 -13.9 -9.2 13 875 A K E > - B 0 16A 97 3,-3.0 3,-0.5 -2,-0.7 -2,-0.0 -0.992 66.5 -5.4-127.8 129.0 12.2 -17.0 -8.6 14 876 A K T 3 S- 0 0 203 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.867 130.6 -57.2 59.3 37.1 11.0 -20.6 -8.9 15 877 A N T 3 S+ 0 0 108 1,-0.2 2,-0.4 21,-0.1 -1,-0.3 0.850 119.1 113.6 61.7 35.2 7.5 -19.2 -9.5 16 878 A T E < -B 13 0A 78 -3,-0.5 -3,-3.0 2,-0.0 2,-0.5 -0.991 66.6-131.6-140.5 128.9 7.7 -17.4 -6.1 17 879 A L E +B 12 0A 18 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.674 47.4 146.9 -79.4 126.6 7.8 -13.7 -5.4 18 880 A M E -B 11 0A 75 -7,-2.9 -7,-2.9 -2,-0.5 2,-0.5 -0.984 52.3-101.0-156.4 163.7 10.6 -13.0 -3.0 19 881 A D E +B 10 0A 6 6,-0.6 -9,-0.2 -2,-0.3 5,-0.2 -0.796 30.2 178.4 -90.5 125.6 13.3 -10.5 -1.9 20 882 A T + 0 0 50 -11,-2.4 -1,-0.1 -2,-0.5 -10,-0.1 0.149 55.2 97.2-113.3 18.2 16.7 -11.5 -3.2 21 883 A S S S- 0 0 29 -12,-0.1 -1,-0.1 -14,-0.1 -13,-0.1 0.827 97.6-110.2 -75.0 -32.8 18.7 -8.5 -1.8 22 884 A G S S+ 0 0 53 -3,-0.1 -15,-0.1 -13,-0.1 -14,-0.1 0.080 102.1 92.1 123.1 -20.0 19.9 -10.5 1.2 23 885 A Y S S- 0 0 107 -16,-0.1 37,-0.2 37,-0.0 40,-0.1 0.311 85.8-136.6 -87.2 8.7 17.8 -8.6 3.8 24 886 A N - 0 0 133 -5,-0.2 -4,-0.1 1,-0.1 -16,-0.1 0.815 24.3-167.3 36.7 57.0 15.0 -11.1 3.4 25 887 A A - 0 0 13 1,-0.1 -6,-0.6 35,-0.1 2,-0.5 -0.318 28.4-106.5 -63.0 155.6 12.1 -8.8 3.4 26 888 A E E -I 58 0B 85 32,-3.5 32,-3.0 -8,-0.1 2,-0.5 -0.769 33.0-162.2 -91.5 129.3 8.8 -10.7 3.8 27 889 A V E -I 57 0B 34 -2,-0.5 2,-0.5 30,-0.2 30,-0.2 -0.944 7.7-176.6-116.6 120.0 6.7 -11.0 0.7 28 890 A R E -I 56 0B 134 28,-3.0 28,-3.4 -2,-0.5 2,-0.5 -0.955 7.8-161.1-115.2 128.4 3.0 -12.0 0.9 29 891 A V E +I 55 0B 82 -2,-0.5 2,-0.3 26,-0.2 26,-0.2 -0.938 14.2 177.9-112.8 124.0 0.9 -12.5 -2.2 30 892 A E E -I 54 0B 91 24,-3.4 24,-2.3 -2,-0.5 -2,-0.0 -0.941 41.2 -11.6-127.2 148.2 -2.9 -12.4 -1.9 31 893 A G S S+ 0 0 41 -2,-0.3 2,-1.8 22,-0.2 21,-0.2 -0.250 114.1 0.3 72.0-155.4 -5.8 -12.7 -4.4 32 894 A N B S+o 52 0C 78 19,-3.4 21,-0.9 14,-0.1 2,-0.5 -0.506 77.7 147.0 -74.7 80.4 -5.6 -12.7 -8.2 33 895 A V - 0 0 23 -2,-1.8 2,-0.5 19,-0.1 12,-0.2 -0.969 29.2-161.0-119.7 115.2 -1.8 -12.3 -8.7 34 896 A Q E -C 44 0A 101 10,-1.7 10,-2.8 -2,-0.5 2,-0.5 -0.835 3.5-151.9-103.5 133.4 -0.4 -14.1 -11.8 35 897 A L E -C 43 0A 42 -2,-0.5 8,-0.2 8,-0.2 7,-0.1 -0.860 15.8-130.2-103.9 131.9 3.2 -14.9 -12.2 36 898 A N - 0 0 43 6,-2.8 -21,-0.1 -2,-0.5 -24,-0.0 -0.697 10.1-154.1 -81.6 121.5 4.8 -15.1 -15.7 37 899 A P S S+ 0 0 102 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.596 76.8 49.9 -71.1 -12.9 6.8 -18.4 -16.0 38 900 A I S > S- 0 0 91 1,-0.1 3,-2.4 4,-0.1 4,-0.3 -0.874 100.6 -29.4-126.2 161.5 9.0 -16.9 -18.7 39 901 A F T 3 S+ 0 0 39 1,-0.4 -1,-0.1 -2,-0.3 0, 0.0 -0.087 124.6 29.5 -45.2 141.9 11.1 -13.8 -19.0 40 902 A P T 3 S- 0 0 21 0, 0.0 -1,-0.4 0, 0.0 163,-0.2 -0.932 87.6-152.1 -81.9 17.5 10.6 -11.1 -17.9 41 903 A F < + 0 0 92 -3,-2.4 -29,-0.2 1,-0.1 162,-0.2 0.837 32.3 170.6 55.2 38.3 9.0 -13.1 -15.1 42 904 A D - 0 0 10 -4,-0.3 -6,-2.8 160,-0.1 2,-0.4 -0.195 30.6-129.6 -72.7 164.9 6.6 -10.3 -14.2 43 905 A F E -CD 35 201A 6 158,-2.1 158,-2.3 -8,-0.2 2,-0.4 -0.932 21.3-141.3-116.2 145.0 3.7 -10.5 -11.8 44 906 A K E +CD 34 200A 50 -10,-2.8 -10,-1.7 -2,-0.4 2,-0.3 -0.919 19.4 177.3-115.9 135.6 0.3 -9.2 -12.9 45 907 A L E - D 0 199A 2 154,-2.8 154,-2.7 -2,-0.4 2,-0.3 -0.867 9.8-158.1-126.3 158.8 -2.4 -7.3 -10.9 46 908 A G E - D 0 198A 6 -14,-0.3 138,-0.4 -2,-0.3 152,-0.2 -0.952 33.0-125.0-139.5 159.1 -5.7 -5.9 -11.9 47 909 A S S S+ 0 0 14 150,-2.7 139,-0.1 -2,-0.3 5,-0.1 0.552 70.0 135.9 -75.9 -5.6 -8.2 -3.3 -10.7 48 910 A S - 0 0 75 149,-0.4 -1,-0.2 3,-0.1 2,-0.2 0.546 53.4-129.4 -1.1 -98.6 -10.6 -6.3 -10.8 49 911 A G S > S+ 0 0 23 -3,-0.2 3,-1.5 147,-0.0 -1,-0.1 -0.645 75.0 39.0 170.8-105.6 -12.7 -6.2 -7.7 50 912 A D T 3 S+ 0 0 163 1,-0.3 2,-0.6 -2,-0.2 -2,-0.0 0.894 132.5 10.2 -35.9 -88.8 -13.4 -9.0 -5.2 51 913 A D T 3 S+ 0 0 117 -20,-0.1 -19,-3.4 3,-0.0 -1,-0.3 -0.318 84.4 173.0 -94.5 49.4 -10.0 -10.8 -4.9 52 914 A R B < -o 32 0C 76 -3,-1.5 -19,-0.1 -2,-0.6 -5,-0.1 -0.344 45.1 -92.1 -58.3 136.8 -8.0 -8.2 -6.8 53 915 A G - 0 0 0 -21,-0.9 131,-0.4 -22,-0.2 2,-0.3 -0.053 46.2-174.2 -51.5 152.2 -4.3 -9.1 -6.5 54 916 A K E -I 30 0B 58 -24,-2.3 -24,-3.4 129,-0.1 2,-0.5 -0.949 11.5-165.4-153.8 127.4 -2.2 -7.7 -3.7 55 917 A V E -IJ 29 182B 0 127,-2.4 127,-3.2 -2,-0.3 2,-0.6 -0.971 9.3-166.1-118.3 121.3 1.5 -8.0 -3.0 56 918 A I E -IJ 28 181B 23 -28,-3.4 -28,-3.0 -2,-0.5 2,-0.6 -0.927 4.0-171.6-113.5 120.5 2.8 -7.1 0.4 57 919 A V E -IJ 27 180B 0 123,-3.0 123,-2.8 -2,-0.6 2,-0.6 -0.940 0.8-172.9-111.4 119.8 6.5 -6.5 1.1 58 920 A T E -IJ 26 179B 32 -32,-3.0 -32,-3.5 -2,-0.6 121,-0.2 -0.945 13.1-172.8-114.4 111.8 7.5 -6.0 4.7 59 921 A Q - 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