==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CARDIOTOXIN 12-JAN-05 2BHI . COMPND 2 MOLECULE: CYTOTOXIN 3; . SOURCE 2 ORGANISM_SCIENTIFIC: NAJA ATRA; . AUTHOR C.-H.WANG,J.-H.LIU,P.-L.WU,S.-C.LEE,C.-D.HSIAO,W.-G.WU . 120 2 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7221.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 53 44.2 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 . 34 28.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 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 . 2 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 . 4 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 7.5 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 2 0 2 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 . 2 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 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 58 0, 0.0 13,-2.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 142.8 41.2 -12.5 25.2 2 2 A K E -A 13 0A 77 11,-0.2 56,-3.1 35,-0.0 57,-0.5 -0.940 360.0-173.3-122.1 143.3 42.9 -11.4 22.0 3 3 A a E -A 12 0A 0 9,-2.1 9,-2.5 -2,-0.4 35,-0.1 -0.971 25.0-114.1-133.9 149.7 41.3 -9.7 19.0 4 4 A N E -A 11 0A 13 -2,-0.3 7,-0.3 7,-0.2 18,-0.2 -0.459 28.6-137.4 -79.3 157.1 42.6 -8.7 15.6 5 5 A K - 0 0 89 5,-2.4 32,-0.2 2,-0.4 5,-0.1 -0.399 45.5 -71.8-101.4-177.3 42.9 -5.1 14.6 6 6 A L S S+ 0 0 46 30,-0.4 29,-0.1 1,-0.2 31,-0.1 0.874 134.9 49.4 -43.5 -47.7 41.8 -3.4 11.3 7 7 A V S > S- 0 0 82 1,-0.1 3,-3.0 29,-0.1 -2,-0.4 -0.818 90.1-149.6 -96.6 96.3 44.8 -5.1 9.6 8 8 A P T 3 S+ 0 0 47 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.441 88.4 72.7 -46.0 -8.3 44.2 -8.7 10.9 9 9 A L T 3 S+ 0 0 142 -5,-0.1 2,-0.3 2,-0.0 -3,-0.1 0.724 96.9 61.1 -80.2 -19.8 47.9 -9.6 10.9 10 10 A F S < S+ 0 0 134 -3,-3.0 -5,-2.4 -5,-0.1 2,-0.3 -0.808 71.1 172.1-104.3 145.2 48.1 -7.3 13.9 11 11 A Y E -A 4 0A 111 -2,-0.3 2,-0.3 -7,-0.3 -7,-0.2 -0.886 14.9-148.9-144.1 174.4 46.2 -8.0 17.1 12 12 A K E -A 3 0A 83 -9,-2.5 -9,-2.1 -2,-0.3 2,-0.5 -0.922 21.6-110.5-143.5 169.4 45.8 -6.8 20.7 13 13 A T E -A 2 0A 91 -2,-0.3 -11,-0.2 -11,-0.2 25,-0.1 -0.908 39.4-121.4-105.6 126.4 45.0 -8.0 24.2 14 14 A b - 0 0 17 -13,-2.4 3,-0.1 -2,-0.5 2,-0.1 -0.282 20.3-120.9 -68.1 146.0 41.7 -6.8 25.6 15 15 A P > - 0 0 72 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.380 50.7 -70.8 -78.7 167.4 41.4 -4.8 28.8 16 16 A A T 3 S+ 0 0 105 1,-0.2 3,-0.1 -2,-0.1 0, 0.0 -0.270 122.5 30.2 -56.6 140.4 39.3 -6.1 31.7 17 17 A G T 3 S+ 0 0 50 -3,-0.1 2,-0.7 1,-0.1 -1,-0.2 0.318 93.8 98.0 92.8 -12.1 35.6 -6.0 31.0 18 18 A K < + 0 0 58 -3,-1.8 22,-0.2 1,-0.1 -4,-0.1 -0.807 36.6 157.2-111.8 91.0 35.9 -6.4 27.2 19 19 A N + 0 0 110 -2,-0.7 2,-0.3 21,-0.2 21,-0.1 -0.016 50.6 75.2-106.4 33.2 35.3 -10.1 26.6 20 20 A L E -B 39 0B 38 19,-1.2 19,-2.3 -19,-0.1 2,-0.3 -0.994 60.0-152.3-140.8 143.8 34.2 -9.8 23.0 21 21 A a E -BC 38 54B 0 33,-3.1 33,-2.0 -2,-0.3 2,-0.3 -0.783 25.1-169.0-105.8 158.2 36.1 -9.3 19.7 22 22 A Y E -BC 37 53B 19 15,-2.0 15,-1.7 -2,-0.3 2,-0.4 -0.988 23.1-158.3-148.9 160.3 34.1 -7.6 16.9 23 23 A K E -BC 36 52B 59 29,-1.9 29,-2.9 -2,-0.3 2,-0.3 -0.993 18.2-162.0-136.4 130.8 34.2 -6.8 13.2 24 24 A M E +BC 35 51B 1 11,-2.6 10,-1.9 -2,-0.4 11,-1.1 -0.899 16.0 161.5-117.3 147.8 32.1 -4.0 11.8 25 25 A F E - C 0 50B 11 25,-2.1 25,-3.1 -2,-0.3 2,-0.3 -0.986 42.9 -96.4-164.4 156.3 31.1 -3.4 8.2 26 26 A M E > - C 0 49B 34 6,-0.4 3,-2.0 3,-0.4 23,-0.3 -0.572 37.9-126.0 -73.6 132.9 28.7 -1.6 5.9 27 27 A V T 3 S+ 0 0 69 21,-3.5 -1,-0.1 -2,-0.3 22,-0.1 0.787 107.6 52.7 -52.0 -33.5 25.8 -3.9 4.9 28 28 A A T 3 S+ 0 0 76 20,-0.3 -1,-0.3 1,-0.2 21,-0.1 0.553 117.7 36.1 -82.1 -8.4 26.4 -3.3 1.2 29 29 A T X + 0 0 69 -3,-2.0 3,-1.8 3,-0.1 -3,-0.4 -0.404 65.5 162.6-142.7 63.3 30.1 -4.2 1.3 30 30 A P T 3 + 0 0 65 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.419 69.7 65.4 -65.1 0.9 30.5 -7.1 3.9 31 31 A K T 3 S+ 0 0 188 1,-0.2 -6,-0.0 -5,-0.1 -2,-0.0 0.459 90.5 69.3-102.1 -1.5 33.9 -8.1 2.7 32 32 A V S < S- 0 0 84 -3,-1.8 -6,-0.4 -6,-0.2 -1,-0.2 -0.786 73.1-158.9-116.5 86.2 35.5 -4.8 3.7 33 33 A P - 0 0 25 0, 0.0 -8,-0.2 0, 0.0 3,-0.1 -0.457 6.1-170.0 -64.1 135.0 35.6 -4.6 7.5 34 34 A V + 0 0 16 -10,-1.9 75,-0.5 1,-0.3 2,-0.3 0.577 68.9 21.0-101.5 -10.8 36.0 -1.0 8.5 35 35 A K E +B 24 0B 15 -11,-1.1 -11,-2.6 74,-0.1 2,-0.3 -0.986 60.6 172.0-157.8 145.5 36.7 -1.6 12.1 36 36 A R E +B 23 0B 46 -2,-0.3 -30,-0.4 -13,-0.2 2,-0.3 -0.985 27.3 85.6-153.9 146.4 37.9 -4.4 14.4 37 37 A G E -B 22 0B 2 -15,-1.7 -15,-2.0 -2,-0.3 2,-0.3 -0.990 68.1 -31.5 162.4-155.3 38.9 -4.8 18.0 38 38 A b E +B 21 0B 14 -2,-0.3 2,-0.3 -17,-0.2 -17,-0.2 -0.755 51.3 167.4 -99.6 147.4 37.7 -5.5 21.6 39 39 A I E -B 20 0B 30 -19,-2.3 -19,-1.2 -2,-0.3 3,-0.1 -0.971 35.4-137.8-153.9 163.1 34.4 -4.5 23.0 40 40 A D S S+ 0 0 74 -2,-0.3 2,-0.4 1,-0.3 -21,-0.2 0.813 90.6 23.7 -95.0 -35.8 32.1 -5.1 26.0 41 41 A V S S- 0 0 96 -21,-0.1 -1,-0.3 -23,-0.1 -21,-0.1 -0.973 87.8-109.5-130.1 144.3 28.7 -5.4 24.4 42 42 A c - 0 0 52 -2,-0.4 3,-0.1 -3,-0.1 11,-0.1 -0.649 43.2-117.3 -76.0 121.6 28.0 -6.4 20.8 43 43 A P - 0 0 34 0, 0.0 2,-0.4 0, 0.0 8,-0.2 -0.163 32.1 -97.0 -57.5 151.4 26.8 -3.2 19.1 44 44 A K - 0 0 134 6,-0.1 2,-0.2 1,-0.1 5,-0.1 -0.557 37.0-129.2 -71.7 121.4 23.2 -3.3 17.7 45 45 A S - 0 0 60 -2,-0.4 5,-0.2 6,-0.1 2,-0.2 -0.528 31.5-170.3 -72.7 138.9 23.2 -4.1 14.0 46 46 A S - 0 0 29 3,-2.7 -19,-0.1 -2,-0.2 50,-0.0 -0.570 40.4 -79.7-118.5-174.4 21.2 -1.6 12.0 47 47 A L S S+ 0 0 139 1,-0.2 49,-0.1 -2,-0.2 3,-0.1 0.862 127.4 21.3 -53.4 -44.2 19.9 -1.3 8.5 48 48 A L S S+ 0 0 54 47,-0.4 -21,-3.5 1,-0.1 2,-0.5 0.666 120.0 58.0-102.8 -21.5 23.2 -0.1 7.0 49 49 A V E -C 26 0B 0 -23,-0.3 -3,-2.7 46,-0.2 2,-0.4 -0.945 60.7-170.3-119.3 126.7 25.8 -1.2 9.6 50 50 A K E -C 25 0B 98 -25,-3.1 -25,-2.1 -2,-0.5 2,-0.4 -0.867 4.6-159.1-115.4 147.9 26.3 -4.8 10.7 51 51 A Y E -C 24 0B 16 -2,-0.4 2,-0.5 -27,-0.2 -27,-0.2 -0.975 4.0-162.1-125.2 136.4 28.5 -6.2 13.5 52 52 A V E -C 23 0B 51 -29,-2.9 -29,-1.9 -2,-0.4 2,-0.3 -0.981 17.1-174.3-117.5 119.9 29.9 -9.6 14.0 53 53 A c E +C 22 0B 35 -2,-0.5 2,-0.3 -31,-0.2 -31,-0.2 -0.857 8.9 165.0-114.7 151.7 30.9 -10.4 17.5 54 54 A d E -C 21 0B 31 -33,-2.0 -33,-3.1 -2,-0.3 6,-0.1 -0.955 29.3-138.8-155.5 166.4 32.7 -13.5 18.9 55 55 A N + 0 0 110 -2,-0.3 2,-0.3 -35,-0.2 -52,-0.0 -0.038 65.7 85.0-131.1 38.3 34.5 -14.5 22.1 56 56 A T S > S- 0 0 87 -54,-0.1 3,-1.5 -55,-0.0 4,-0.2 -0.941 90.3 -64.0-131.5 155.5 37.6 -16.6 21.3 57 57 A D T 3 S- 0 0 98 -2,-0.3 -54,-0.2 1,-0.3 -2,-0.1 -0.050 111.8 -15.5 -44.0 125.0 41.2 -15.4 20.5 58 58 A R T 3 S+ 0 0 103 -56,-3.1 -1,-0.3 -46,-0.2 -55,-0.2 0.844 88.3 142.6 46.6 42.5 41.5 -13.5 17.2 59 59 A d < 0 0 45 -3,-1.5 -2,-0.1 -57,-0.5 -1,-0.1 0.706 360.0 360.0 -81.7 -22.7 38.1 -14.7 16.1 60 60 A N 0 0 14 -4,-0.2 -1,-0.1 -6,-0.1 -57,-0.1 0.856 360.0 360.0 -85.7 360.0 37.2 -11.4 14.4 61 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 62 1 B L 0 0 61 0, 0.0 13,-2.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 137.2 18.2 11.9 27.1 63 2 B K E -D 74 0C 76 11,-0.2 56,-3.6 9,-0.0 57,-0.4 -0.912 360.0-171.3-110.0 135.2 16.6 11.9 23.6 64 3 B e E -D 73 0C 0 9,-2.5 9,-2.1 -2,-0.4 35,-0.1 -0.962 23.7-112.2-127.6 145.7 18.6 11.1 20.6 65 4 B N E -D 72 0C 11 -2,-0.4 7,-0.3 7,-0.2 18,-0.2 -0.390 27.9-134.9 -72.2 153.0 17.9 11.3 16.9 66 5 B K - 0 0 95 5,-2.6 5,-0.2 2,-0.4 32,-0.2 -0.486 43.6 -76.9 -99.5 172.0 17.5 8.1 14.8 67 6 B L S S+ 0 0 54 30,-0.5 29,-0.1 1,-0.2 31,-0.1 0.836 134.4 46.7 -36.8 -51.9 19.0 7.5 11.3 68 7 B V S > S- 0 0 87 1,-0.1 3,-2.6 29,-0.1 2,-0.5 -0.851 91.4-149.3 -95.9 99.1 16.4 9.8 9.7 69 8 B P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.271 85.5 83.9 -56.3 11.5 16.7 12.6 12.3 70 9 B L T 3 S+ 0 0 132 -2,-0.5 2,-0.3 -5,-0.0 -3,-0.1 0.644 95.1 53.0 -85.0 -18.7 13.0 13.5 11.8 71 10 B F < + 0 0 119 -3,-2.6 -5,-2.6 -5,-0.2 2,-0.3 -0.812 68.3 171.7-115.8 156.7 12.5 10.7 14.4 72 11 B Y E -D 65 0C 104 -2,-0.3 2,-0.3 -7,-0.3 -7,-0.2 -0.923 13.3-152.0-153.0 174.1 14.0 10.2 17.8 73 12 B K E -D 64 0C 74 -9,-2.1 -9,-2.5 -2,-0.3 2,-0.5 -0.962 27.6-102.5-149.5 163.4 13.8 8.0 20.9 74 13 B T E -D 63 0C 103 -2,-0.3 -11,-0.2 -11,-0.2 25,-0.1 -0.787 44.9-116.1 -90.8 131.4 14.5 8.1 24.6 75 14 B f - 0 0 18 -13,-2.8 3,-0.1 -2,-0.5 -1,-0.1 -0.314 25.7-117.2 -68.2 144.7 17.7 6.4 25.6 76 15 B P > - 0 0 70 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.317 53.7 -64.0 -75.3 169.4 17.6 3.3 27.9 77 16 B A T 3 S+ 0 0 109 1,-0.2 3,-0.1 3,-0.0 0, 0.0 -0.223 122.1 22.1 -55.3 136.1 19.3 3.4 31.3 78 17 B G T 3 S+ 0 0 50 -3,-0.1 2,-0.8 1,-0.1 -1,-0.2 0.235 94.3 101.8 93.8 -16.4 23.0 3.9 31.2 79 18 B K < + 0 0 84 -3,-1.7 22,-0.2 1,-0.1 -1,-0.1 -0.821 34.6 157.0-104.9 93.7 23.3 5.4 27.8 80 19 B N + 0 0 112 -2,-0.8 2,-0.3 21,-0.2 21,-0.1 0.051 50.3 73.0-107.0 26.4 23.7 9.2 28.4 81 20 B L E -E 100 0D 44 19,-1.4 19,-2.0 -19,-0.1 2,-0.3 -0.978 64.5-145.2-138.0 147.2 25.4 10.2 25.1 82 21 B e E -EF 99 115D 0 33,-3.4 33,-2.0 -2,-0.3 2,-0.3 -0.739 24.6-177.9-104.9 159.6 24.0 10.5 21.6 83 22 B Y E -EF 98 114D 15 15,-1.8 15,-1.6 -2,-0.3 2,-0.3 -0.973 21.3-159.2-152.4 163.9 26.2 9.7 18.6 84 23 B K E -EF 97 113D 52 29,-1.3 29,-2.1 -2,-0.3 2,-0.5 -0.967 18.4-144.4-142.7 142.9 26.2 9.6 14.8 85 24 B M E -EF 96 112D 0 11,-2.9 10,-2.6 -2,-0.3 11,-0.9 -0.954 11.6-170.0-117.7 130.3 28.6 7.5 12.8 86 25 B F E - F 0 111D 49 25,-3.3 25,-3.4 -2,-0.5 2,-0.4 -0.936 8.4-155.3-116.1 140.9 30.2 8.4 9.5 87 26 B M E > - F 0 110D 7 -2,-0.4 3,-1.4 6,-0.4 23,-0.2 -0.939 22.3-128.8-111.8 137.2 32.1 6.0 7.2 88 27 B V T 3 S+ 0 0 82 21,-2.2 22,-0.1 -2,-0.4 -1,-0.1 0.811 105.9 59.8 -56.9 -31.9 34.7 7.6 4.9 89 28 B A T 3 S+ 0 0 97 20,-0.3 -1,-0.3 1,-0.1 20,-0.0 0.756 97.5 72.6 -67.6 -23.4 33.4 5.8 1.8 90 29 B T S < S- 0 0 31 -3,-1.4 -3,-0.2 1,-0.1 5,-0.1 -0.851 85.2-123.3-102.0 126.7 30.0 7.5 2.3 91 30 B P - 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -5,-0.0 0.808 65.1 -44.5 -25.8-108.8 29.4 11.3 1.6 92 31 B K S S+ 0 0 170 2,-0.1 -4,-0.0 -6,-0.0 -6,-0.0 0.158 105.0 98.3-128.0 14.7 28.1 13.5 4.4 93 32 B V S S- 0 0 71 -6,-0.1 -6,-0.4 2,-0.0 -3,-0.1 -0.896 73.9-118.1-111.1 137.1 25.3 11.5 5.8 94 33 B P - 0 0 12 0, 0.0 -8,-0.2 0, 0.0 3,-0.1 -0.391 11.3-154.9 -66.9 148.4 25.6 9.3 8.9 95 34 B V S S+ 0 0 6 -10,-2.6 -47,-0.4 1,-0.3 2,-0.3 0.421 80.6 24.2-100.8 -1.3 25.1 5.6 8.3 96 35 B K E +E 85 0D 11 -11,-0.9 -11,-2.9 -48,-0.1 2,-0.3 -0.958 60.3 173.7-163.4 141.6 24.1 5.2 12.0 97 36 B R E +E 84 0D 46 -2,-0.3 -30,-0.5 -13,-0.2 2,-0.3 -0.985 27.6 99.0-150.4 142.9 22.6 7.3 14.9 98 37 B G E -E 83 0D 2 -15,-1.6 -15,-1.8 -2,-0.3 2,-0.3 -0.951 63.4 -46.5 174.7-155.8 21.4 6.4 18.3 99 38 B f E +E 82 0D 12 -2,-0.3 2,-0.3 -17,-0.2 -17,-0.2 -0.732 48.3 170.2-105.1 157.6 22.2 6.3 22.0 100 39 B I E -E 81 0D 29 -19,-2.0 -19,-1.4 -2,-0.3 3,-0.1 -0.979 34.0-138.7-162.5 157.6 25.4 4.9 23.6 101 40 B D S S+ 0 0 77 1,-0.3 2,-0.4 -2,-0.3 -21,-0.2 0.889 90.6 25.0 -90.0 -43.0 27.2 4.8 26.9 102 41 B V S S- 0 0 95 -21,-0.1 -1,-0.3 -23,-0.1 -21,-0.0 -0.971 88.8-109.6-124.8 135.1 30.8 5.5 26.0 103 42 B g - 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