==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 29-JUN-12 4FVV . COMPND 2 MOLECULE: NEUROTOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR Z.FU,A.KARALEWITZ,M.R.BALDWIN,J.-J.P.KIM,J.T.BARBIERI . 827 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35695.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 568 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 329 39.8 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 . 5 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 16 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 . 109 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 . 9 6 7 11 6 10 4 4 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 2 0 2 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 1 863 A S 0 0 145 0, 0.0 3,-0.3 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0-109.2 11.1 59.5 -11.7 2 864 A I > + 0 0 29 1,-0.2 3,-2.0 2,-0.1 4,-0.2 0.567 360.0 95.3 -96.0 -12.9 13.1 58.1 -8.7 3 865 A N G > S+ 0 0 91 1,-0.3 3,-1.2 2,-0.2 -1,-0.2 0.685 71.7 74.5 -52.2 -17.4 16.2 57.3 -10.8 4 866 A D G 3 S+ 0 0 141 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.873 86.0 59.8 -64.1 -39.5 17.4 60.8 -9.6 5 867 A S G < S+ 0 0 20 -3,-2.0 199,-3.8 -4,-0.1 -1,-0.3 0.430 80.1 120.0 -70.9 0.3 18.2 59.5 -6.1 6 868 A K E < +A 203 0A 18 -3,-1.2 197,-0.2 197,-0.3 3,-0.1 -0.482 25.9 162.7 -74.3 136.9 20.7 56.9 -7.5 7 869 A I E S+ 0 0 2 195,-2.1 2,-0.3 1,-0.3 196,-0.1 0.215 70.2 36.8-132.0 7.1 24.3 57.1 -6.3 8 870 A L E +A 202 0A 1 194,-0.6 194,-1.1 13,-0.1 -1,-0.3 -0.901 49.8 173.1-163.7 131.8 25.4 53.6 -7.3 9 871 A S E -A 201 0A 1 -2,-0.3 2,-1.3 192,-0.2 11,-1.1 -0.627 11.1-170.6-143.3 76.7 24.5 51.4 -10.3 10 872 A L E +AB 200 19A 2 190,-2.3 190,-1.5 9,-0.2 189,-0.4 -0.582 28.9 151.1 -75.6 94.8 26.6 48.2 -10.3 11 873 A Q E - B 0 18A 42 7,-1.7 7,-2.5 -2,-1.3 2,-0.7 -0.822 48.9-114.2-123.4 162.9 25.8 46.7 -13.7 12 874 A N E + B 0 17A 16 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.879 38.6 171.6-101.4 112.4 27.6 44.6 -16.2 13 875 A K E > - B 0 16A 95 3,-2.1 3,-0.7 -2,-0.7 -2,-0.0 -0.984 67.6 -7.7-123.3 130.3 28.3 46.4 -19.5 14 876 A K T 3 S- 0 0 96 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 0.921 129.8 -55.5 53.0 47.1 30.5 45.0 -22.3 15 877 A N T 3 S+ 0 0 44 -3,-0.2 2,-0.3 21,-0.1 -1,-0.3 0.830 119.7 110.9 56.9 33.1 31.5 42.1 -20.1 16 878 A T E < -B 13 0A 80 -3,-0.7 -3,-2.1 2,-0.0 2,-0.3 -0.916 66.5-134.4-144.8 115.8 32.7 44.6 -17.5 17 879 A L E +B 12 0A 10 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.489 45.4 148.6 -67.4 127.3 31.3 45.4 -14.1 18 880 A M E -B 11 0A 79 -7,-2.5 -7,-1.7 -2,-0.3 2,-0.4 -0.884 50.4 -97.2-148.7 178.0 31.1 49.1 -13.6 19 881 A D E +B 10 0A 10 6,-0.4 -9,-0.2 -2,-0.3 5,-0.1 -0.857 31.3 177.2-101.3 136.9 29.1 51.9 -11.9 20 882 A T + 0 0 43 -11,-1.1 -1,-0.1 -2,-0.4 -10,-0.1 0.352 54.4 98.6-123.2 4.8 26.6 53.6 -14.2 21 883 A S S S- 0 0 30 1,-0.1 -13,-0.1 -14,-0.1 -15,-0.1 0.882 100.3-109.6 -58.4 -35.8 25.0 56.0 -11.8 22 884 A G S S+ 0 0 56 -15,-0.1 -1,-0.1 -13,-0.1 -2,-0.1 0.328 99.8 97.7 118.0 2.0 27.3 58.7 -13.3 23 885 A Y S S- 0 0 62 39,-0.0 37,-0.3 37,-0.0 39,-0.1 0.463 83.5-131.1 -98.7 -5.4 29.4 59.0 -10.2 24 886 A N - 0 0 132 1,-0.1 2,-0.1 -5,-0.1 36,-0.1 0.907 27.5-169.0 56.7 58.1 32.2 56.7 -11.4 25 887 A A - 0 0 12 1,-0.1 2,-0.5 34,-0.1 -6,-0.4 -0.391 30.2-106.2 -72.4 152.0 32.7 54.4 -8.4 26 888 A E E -I 58 0B 100 32,-3.5 32,-3.2 -8,-0.1 2,-0.5 -0.717 37.5-170.3 -83.1 122.3 35.8 52.2 -8.6 27 889 A V E -I 57 0B 32 -2,-0.5 2,-0.4 30,-0.2 30,-0.2 -0.957 4.8-178.5-120.0 115.2 34.9 48.6 -9.4 28 890 A R E -I 56 0B 108 28,-2.7 28,-2.9 -2,-0.5 2,-0.6 -0.930 11.8-157.3-113.9 136.6 37.6 46.0 -9.1 29 891 A V E +I 55 0B 44 -2,-0.4 2,-0.3 26,-0.2 26,-0.2 -0.929 15.4 179.8-117.4 111.3 37.1 42.3 -9.8 30 892 A E E -I 54 0B 79 24,-2.4 24,-1.8 -2,-0.6 -2,-0.0 -0.812 45.0 -8.4-110.1 151.6 39.5 39.8 -8.2 31 893 A G S S- 0 0 42 -2,-0.3 2,-1.3 22,-0.2 21,-0.2 -0.099 114.9 -7.9 66.5-163.9 39.6 36.0 -8.5 32 894 A N B S+o 52 0C 97 19,-2.4 21,-1.3 21,-0.1 2,-0.5 -0.533 74.9 154.2 -71.3 92.7 37.1 33.7 -10.1 33 895 A V - 0 0 1 -2,-1.3 2,-0.5 20,-0.1 12,-0.2 -0.988 27.6-156.0-122.9 118.9 34.2 36.1 -10.9 34 896 A Q E -C 44 0A 63 10,-1.6 10,-3.2 -2,-0.5 2,-0.5 -0.852 1.9-156.4-102.3 129.1 32.0 35.0 -13.8 35 897 A L E -C 43 0A 2 569,-3.1 571,-0.3 -2,-0.5 8,-0.2 -0.889 18.4-126.5-105.4 129.6 30.0 37.6 -15.7 36 898 A N - 0 0 37 6,-3.5 -21,-0.1 -2,-0.5 -24,-0.1 -0.601 10.8-156.3 -77.4 121.0 26.9 36.5 -17.6 37 899 A P S S+ 0 0 36 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.725 75.9 50.4 -68.3 -25.0 26.9 37.6 -21.3 38 900 A I S > S- 0 0 49 1,-0.1 3,-3.1 4,-0.1 4,-0.3 -0.656 102.5 -28.7-111.0 171.4 23.1 37.5 -21.6 39 901 A F T 3 S+ 0 0 48 1,-0.4 -1,-0.1 -2,-0.2 0, 0.0 -0.260 126.4 27.8 -53.4 140.2 20.3 39.0 -19.6 40 902 A P T 3 S- 0 0 17 0, 0.0 -1,-0.4 0, 0.0 -28,-0.2 -0.869 86.7-149.4 -87.6 24.0 20.3 39.6 -16.7 41 903 A F < + 0 0 92 -3,-3.1 -29,-0.2 1,-0.1 158,-0.2 0.829 35.0 172.5 51.5 36.9 24.0 40.0 -17.1 42 904 A D - 0 0 11 -4,-0.3 -6,-3.5 -7,-0.1 2,-0.5 -0.151 30.5-127.6 -70.1 166.2 24.6 38.8 -13.5 43 905 A F E -CD 35 197A 4 154,-2.3 154,-2.3 -8,-0.2 2,-0.3 -0.986 20.1-140.7-122.1 128.4 27.9 38.1 -11.9 44 906 A K E -CD 34 196A 63 -10,-3.2 -10,-1.6 -2,-0.5 2,-0.3 -0.712 17.0-171.5 -92.9 136.0 28.5 34.8 -10.2 45 907 A L E - D 0 195A 1 150,-3.0 150,-2.5 -2,-0.3 2,-0.2 -0.928 3.5-158.4-126.2 149.3 30.5 34.3 -7.0 46 908 A G E - D 0 194A 12 -14,-0.4 138,-0.6 -2,-0.3 148,-0.2 -0.754 20.9-153.0-123.3 172.2 31.7 31.3 -5.2 47 909 A S S S+ 0 0 20 146,-0.6 139,-0.1 -2,-0.2 147,-0.1 -0.013 78.8 76.2-129.7 26.4 32.7 30.2 -1.7 48 910 A S S S+ 0 0 81 145,-0.1 146,-0.0 144,-0.1 4,-0.0 0.896 72.5 60.2-104.2 -67.3 35.1 27.4 -2.6 49 911 A G S > S- 0 0 27 1,-0.1 3,-1.8 2,-0.1 -3,-0.0 -0.104 79.3-111.3 -70.9 165.8 38.5 28.1 -4.0 50 912 A D T 3 S+ 0 0 170 1,-0.3 -1,-0.1 -19,-0.0 -19,-0.0 0.600 125.0 42.1 -68.2 -9.5 41.5 30.0 -2.6 51 913 A D T 3 S+ 0 0 97 -20,-0.0 -19,-2.4 -21,-0.0 -1,-0.3 -0.011 81.6 165.2-124.9 25.2 40.7 32.6 -5.3 52 914 A R B < -o 32 0C 72 -3,-1.8 -19,-0.1 -21,-0.2 -22,-0.1 -0.196 51.2 -83.6 -47.8 129.7 36.9 32.6 -4.9 53 915 A G - 0 0 0 -21,-1.3 131,-0.4 -22,-0.1 2,-0.3 0.275 48.9-174.5 -34.9 156.9 35.6 35.7 -6.7 54 916 A K E -I 30 0B 60 -24,-1.8 -24,-2.4 -23,-0.1 2,-0.4 -0.959 11.3-162.1-160.1 137.2 35.5 39.1 -5.2 55 917 A V E -IJ 29 182B 0 127,-2.3 127,-2.6 -2,-0.3 2,-0.5 -0.991 7.0-164.0-126.0 131.8 34.1 42.5 -6.3 56 918 A I E -IJ 28 181B 20 -28,-2.9 -28,-2.7 -2,-0.4 2,-0.6 -0.968 3.0-170.4-119.9 121.8 35.2 45.7 -4.7 57 919 A V E -IJ 27 180B 0 123,-2.7 123,-2.3 -2,-0.5 2,-0.5 -0.954 7.4-172.2-110.9 119.9 33.2 48.9 -5.2 58 920 A T E -IJ 26 179B 36 -32,-3.2 -32,-3.5 -2,-0.6 2,-0.3 -0.961 9.8-154.3-118.0 118.9 34.9 52.1 -3.9 59 921 A Q - 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