==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 25-JUL-00 1FFJ . COMPND 2 MOLECULE: CYTOTOXIN 2; . SOURCE 2 ORGANISM_SCIENTIFIC: NAJA OXIANA; . AUTHOR P.V.DUBOVSKII,D.V.DEMENTIEVA,E.V.BOCHAROV,Y.N.UTKIN, . 60 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4555.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 31 51.7 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 . 19 31.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.7 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 . 5 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 8.3 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+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 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 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 . 0 0 1 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 1 A L 0 0 84 0, 0.0 13,-1.5 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 133.2 -11.7 6.5 -1.5 2 2 A K E +A 13 0A 126 11,-0.2 56,-1.4 9,-0.0 11,-0.2 -0.903 360.0 164.0-113.7 102.8 -12.7 3.0 -0.6 3 3 A a E -A 12 0A 2 9,-1.7 9,-2.1 -2,-0.7 2,-0.2 -0.512 39.9 -90.8-108.2 178.1 -9.8 0.6 -0.4 4 4 A K E -A 11 0A 78 7,-0.2 7,-0.2 -2,-0.2 56,-0.1 -0.632 36.9-128.9 -91.9 150.5 -9.3 -2.8 1.1 5 5 A K - 0 0 87 5,-1.9 32,-0.2 2,-0.4 -1,-0.1 -0.070 44.7 -73.2 -83.7-171.3 -8.2 -3.4 4.7 6 6 A L S S+ 0 0 84 30,-0.2 31,-0.1 29,-0.1 -2,-0.1 0.959 122.8 43.1 -47.0 -68.1 -5.4 -5.6 5.9 7 7 A V S > S- 0 0 85 1,-0.1 2,-2.6 29,-0.1 3,-1.2 -0.651 90.8-122.3 -85.3 138.4 -7.3 -8.8 5.3 8 8 A P T 3 S+ 0 0 89 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.273 94.2 89.3 -75.0 54.1 -9.3 -9.1 2.0 9 9 A L T 3 S+ 0 0 123 -2,-2.6 2,-0.3 1,-0.4 -3,-0.0 0.654 91.8 18.0-116.7 -36.1 -12.4 -9.7 4.1 10 10 A F < - 0 0 149 -3,-1.2 -5,-1.9 2,-0.0 -1,-0.4 -0.903 65.9-137.7-136.6 163.9 -13.7 -6.2 4.5 11 11 A S E -A 4 0A 71 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.901 16.4-175.1-124.2 152.8 -13.2 -2.7 3.0 12 12 A K E -A 3 0A 132 -9,-2.1 -9,-1.7 -2,-0.3 2,-0.4 -0.948 26.0-112.4-143.0 160.8 -12.8 0.7 4.6 13 13 A T E -A 2 0A 85 -2,-0.3 -11,-0.2 -11,-0.2 25,-0.1 -0.829 28.2-123.8-100.3 133.1 -12.5 4.3 3.4 14 14 A b - 0 0 14 -13,-1.5 3,-0.1 -2,-0.4 25,-0.0 -0.655 31.8-146.7 -77.6 114.7 -9.2 6.2 3.9 15 15 A P > - 0 0 83 0, 0.0 3,-1.8 0, 0.0 -1,-0.0 -0.171 43.1 -50.2 -75.0 172.5 -10.1 9.3 5.9 16 16 A A T 3 S+ 0 0 96 1,-0.2 2,-0.3 3,-0.1 3,-0.0 -0.017 125.2 39.4 -41.1 144.6 -8.4 12.7 5.6 17 17 A G T 3 S+ 0 0 39 -3,-0.1 2,-0.9 22,-0.1 -1,-0.2 -0.400 105.1 67.4 107.6 -53.1 -4.6 12.4 5.7 18 18 A K < + 0 0 77 -3,-1.8 22,-0.3 -2,-0.3 3,-0.0 -0.819 47.8 155.1-105.8 92.3 -4.3 9.2 3.7 19 19 A N + 0 0 104 -2,-0.9 2,-0.4 1,-0.1 21,-0.2 0.291 65.5 62.0 -96.7 7.0 -5.3 10.0 0.2 20 20 A L E S-B 39 0B 48 19,-1.7 19,-2.5 35,-0.1 2,-0.3 -0.997 77.8-136.7-137.9 130.4 -3.2 7.1 -1.1 21 21 A a E -BC 38 54B 1 33,-2.0 33,-1.6 -2,-0.4 2,-0.3 -0.648 22.1-158.8 -86.2 141.1 -3.6 3.4 -0.3 22 22 A Y E -BC 37 53B 25 15,-1.8 15,-1.9 -2,-0.3 2,-0.4 -0.860 8.4-160.0-120.9 155.6 -0.5 1.5 0.4 23 23 A K E -BC 36 52B 62 29,-1.6 29,-1.4 -2,-0.3 2,-0.6 -0.977 3.9-159.8-139.4 121.9 0.4 -2.2 0.3 24 24 A M E +BC 35 51B 41 11,-2.2 10,-2.2 -2,-0.4 11,-1.9 -0.904 22.8 159.3-106.4 121.3 3.2 -3.9 2.1 25 25 A F E -BC 33 50B 45 25,-1.6 25,-1.8 -2,-0.6 2,-0.2 -0.972 34.9-117.7-139.9 153.1 4.4 -7.3 0.8 26 26 A M E > - C 0 49B 95 6,-0.8 3,-1.7 -2,-0.3 6,-0.2 -0.613 25.7-120.0 -90.9 150.4 7.5 -9.4 1.1 27 27 A V T 3 S+ 0 0 105 21,-1.6 -1,-0.1 1,-0.3 22,-0.1 0.655 94.5 101.8 -60.0 -14.1 9.7 -10.4 -1.9 28 28 A A T 3 S+ 0 0 84 20,-0.2 -1,-0.3 1,-0.1 21,-0.0 0.826 99.1 2.1 -37.4 -40.9 8.8 -13.9 -0.7 29 29 A A X - 0 0 19 -3,-1.7 3,-0.7 3,-0.3 -1,-0.1 -0.988 63.8-130.1-150.6 152.3 6.3 -13.8 -3.6 30 30 A P T 3 S+ 0 0 135 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 0.673 113.0 32.0 -75.0 -18.4 5.3 -11.3 -6.4 31 31 A H T 3 S+ 0 0 167 1,-0.1 -4,-0.1 -4,-0.1 -3,-0.0 -0.512 93.5 98.1-138.3 65.9 1.7 -11.7 -5.4 32 32 A V < - 0 0 80 -3,-0.7 -6,-0.8 -6,-0.2 -3,-0.3 -0.621 50.2-167.5-155.9 87.2 1.7 -12.4 -1.6 33 33 A P E -B 25 0B 57 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.321 12.8-164.6 -75.0 159.6 0.9 -9.4 0.6 34 34 A V E S- 0 0 93 -10,-2.2 2,-0.3 1,-0.4 -9,-0.2 0.687 71.1 -14.8-111.9 -36.1 1.4 -9.4 4.4 35 35 A K E -B 24 0B 87 -11,-1.9 -11,-2.2 -28,-0.0 -1,-0.4 -0.947 59.7-171.6-168.0 149.0 -0.5 -6.4 5.4 36 36 A R E +B 23 0B 40 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.907 16.0 138.1-142.0 168.3 -2.1 -3.3 3.8 37 37 A G E -B 22 0B 3 -15,-1.9 -15,-1.8 -2,-0.3 2,-0.4 -0.886 48.7 -62.7-176.8-153.8 -3.8 -0.1 4.8 38 38 A b E +B 21 0B 22 -2,-0.3 2,-0.3 -17,-0.2 -17,-0.2 -0.951 48.4 156.7-124.3 143.2 -4.0 3.6 4.0 39 39 A I E -B 20 0B 64 -19,-2.5 -19,-1.7 -2,-0.4 3,-0.1 -0.881 39.1-133.8-150.8 179.1 -1.3 6.3 4.3 40 40 A D S S+ 0 0 93 1,-0.3 2,-0.4 -2,-0.3 -1,-0.1 0.789 89.3 34.6-107.1 -49.4 -0.3 9.7 2.9 41 41 A V S S- 0 0 112 -21,-0.0 -1,-0.3 -23,-0.0 -21,-0.0 -0.859 80.4-123.6-111.9 146.1 3.4 9.2 2.0 42 42 A c - 0 0 53 -2,-0.4 3,-0.1 -3,-0.1 11,-0.1 -0.734 27.9-127.4 -90.1 134.3 5.0 6.1 0.7 43 43 A P - 0 0 58 0, 0.0 8,-0.2 0, 0.0 -1,-0.1 -0.243 38.8 -77.0 -75.0 166.5 7.9 4.7 2.7 44 44 A K - 0 0 181 1,-0.1 2,-0.5 6,-0.1 0, 0.0 -0.365 47.4-125.0 -64.7 141.3 11.3 3.9 1.2 45 45 A S - 0 0 42 -3,-0.1 2,-0.2 5,-0.1 5,-0.2 -0.783 29.1-169.6 -93.8 130.0 11.4 0.6 -0.8 46 46 A S - 0 0 53 3,-1.5 5,-0.1 -2,-0.5 0, 0.0 -0.597 33.6-114.1-111.2 173.6 14.0 -1.9 0.3 47 47 A L S S+ 0 0 164 -2,-0.2 -20,-0.1 1,-0.1 -1,-0.1 0.924 114.8 49.8 -72.2 -46.9 15.3 -5.1 -1.3 48 48 A L S S+ 0 0 137 1,-0.1 -21,-1.6 -22,-0.1 2,-0.3 0.979 127.8 11.0 -54.2 -64.7 13.9 -7.3 1.5 49 49 A V E S-C 26 0B 27 -23,-0.2 -3,-1.5 -22,-0.1 2,-0.3 -0.821 71.0-158.0-117.3 157.0 10.4 -5.8 1.4 50 50 A K E -C 25 0B 116 -25,-1.8 -25,-1.6 -2,-0.3 2,-0.4 -0.956 2.1-153.2-134.6 152.3 8.8 -3.5 -1.1 51 51 A Y E -C 24 0B 60 -2,-0.3 2,-0.4 -27,-0.2 -27,-0.2 -0.961 4.2-163.0-128.8 145.5 5.9 -1.0 -0.9 52 52 A V E -C 23 0B 60 -29,-1.4 -29,-1.6 -2,-0.4 2,-0.3 -0.975 3.5-163.6-129.2 141.9 3.5 0.3 -3.6 53 53 A c E +C 22 0B 41 -2,-0.4 2,-0.3 -31,-0.2 -31,-0.2 -0.902 11.6 168.7-123.8 152.4 1.2 3.3 -3.5 54 54 A d E -C 21 0B 27 -33,-1.6 -33,-2.0 -2,-0.3 2,-0.7 -0.943 31.9-141.9-163.0 140.8 -1.7 4.2 -5.7 55 55 A N + 0 0 104 -2,-0.3 2,-0.3 -35,-0.2 -35,-0.1 -0.545 68.7 99.0-105.3 63.8 -4.5 6.8 -5.5 56 56 A T S > S- 0 0 69 -2,-0.7 3,-1.0 -35,-0.1 4,-0.3 -0.925 81.0 -79.3-142.9 165.6 -7.3 4.6 -6.9 57 57 A D T 3 S- 0 0 73 -2,-0.3 -54,-0.2 1,-0.3 -2,-0.0 -0.448 112.0 -6.7 -69.0 137.8 -10.2 2.5 -5.6 58 58 A K T 3 S+ 0 0 170 -56,-1.4 -1,-0.3 -2,-0.1 -55,-0.1 0.890 91.5 141.4 40.0 53.2 -9.3 -0.9 -4.3 59 59 A d < 0 0 24 -3,-1.0 -2,-0.1 -5,-0.2 -1,-0.1 0.879 360.0 360.0 -87.0 -45.9 -5.8 -0.2 -5.5 60 60 A N 0 0 10 -4,-0.3 -55,-0.1 -6,-0.2 -37,-0.1 0.940 360.0 360.0 -85.6 360.0 -4.0 -1.8 -2.5