==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CARDIOTOXIN 20-JUN-02 1H0J . COMPND 2 MOLECULE: CARDIOTOXIN-3; . SOURCE 2 ORGANISM_SCIENTIFIC: NAJA ATRA; . AUTHOR F.FOROUHAR,W.-N.HUANG,J.-H.LIU,K.-Y.CHIEN,W.-G.WU, . 180 3 12 12 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11148.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 86 47.8 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 . 55 30.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 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 . 5 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 1.7 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 . 7 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.8 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 . 2 0 3 0 3 3 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 . 3 1 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 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 65 0, 0.0 13,-3.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 137.2 47.9 32.4 21.5 2 2 A K E -A 13 0A 85 11,-0.2 56,-3.2 9,-0.0 57,-0.4 -0.905 360.0-173.8-109.7 136.3 46.7 29.3 23.4 3 3 A a E -A 12 0A 0 9,-2.5 9,-1.9 -2,-0.4 35,-0.1 -0.976 23.6-115.2-130.9 145.4 43.1 28.2 23.3 4 4 A N E -A 11 0A 12 -2,-0.4 7,-0.3 7,-0.2 18,-0.2 -0.436 26.1-132.9 -76.6 151.4 41.2 25.4 25.3 5 5 A K - 0 0 95 5,-3.1 32,-0.2 2,-0.6 5,-0.1 -0.330 47.4 -73.3 -91.9 179.4 39.8 22.4 23.6 6 6 A L S S+ 0 0 61 30,-0.5 29,-0.1 1,-0.2 31,-0.1 0.830 134.5 51.6 -41.6 -41.7 36.2 21.0 24.1 7 7 A V S > S- 0 0 77 1,-0.1 3,-3.2 29,-0.1 -2,-0.6 -0.900 88.2-147.3-101.5 102.9 37.5 19.7 27.5 8 8 A P T 3 S+ 0 0 56 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.665 91.8 75.5 -41.6 -27.2 39.1 22.9 29.0 9 9 A L T 3 S+ 0 0 128 -5,-0.1 2,-0.3 -3,-0.0 -3,-0.1 0.762 96.2 57.0 -61.0 -24.6 41.7 20.7 30.7 10 10 A F < + 0 0 113 -3,-3.2 -5,-3.1 -5,-0.1 2,-0.3 -0.837 67.6 164.6-111.8 147.6 43.4 20.4 27.3 11 11 A Y E -A 4 0A 105 -2,-0.3 2,-0.3 -7,-0.3 -7,-0.2 -0.877 16.6-156.1-148.6 179.6 44.6 23.2 25.0 12 12 A K E -A 3 0A 100 -9,-1.9 -9,-2.5 -2,-0.3 2,-0.4 -0.987 29.3-102.8-160.9 155.2 46.8 24.0 22.0 13 13 A T E -A 2 0A 97 -2,-0.3 -11,-0.2 -11,-0.2 25,-0.1 -0.691 46.8-114.3 -83.1 133.2 48.7 26.9 20.5 14 14 A b - 0 0 19 -13,-3.2 3,-0.1 -2,-0.4 -1,-0.1 -0.393 26.9-122.7 -70.6 143.4 46.8 28.4 17.5 15 15 A P > - 0 0 72 0, 0.0 3,-1.6 0, 0.0 2,-0.2 -0.202 46.6 -67.3 -76.9 174.4 48.2 28.1 14.0 16 16 A A T 3 S+ 0 0 109 1,-0.2 3,-0.0 3,-0.0 0, 0.0 -0.449 122.5 29.1 -65.2 126.4 49.0 31.1 11.8 17 17 A G T 3 S+ 0 0 63 -2,-0.2 2,-0.6 -3,-0.1 -1,-0.2 0.189 98.9 87.8 110.2 -17.0 45.8 32.8 10.7 18 18 A K < + 0 0 94 -3,-1.6 22,-0.2 1,-0.1 -4,-0.1 -0.830 39.4 159.4-119.5 92.0 43.7 32.0 13.8 19 19 A N + 0 0 106 -2,-0.6 2,-0.3 21,-0.2 21,-0.1 -0.025 52.9 74.0-103.6 30.9 44.2 34.7 16.5 20 20 A L E -B 39 0B 39 19,-1.2 19,-2.3 -19,-0.1 2,-0.3 -1.000 63.1-144.7-144.4 142.8 41.0 34.1 18.5 21 21 A a E -BC 38 54B 0 33,-3.3 33,-1.7 -2,-0.3 2,-0.3 -0.725 25.6-171.2 -98.0 154.2 39.7 31.5 20.9 22 22 A Y E -BC 37 53B 27 15,-2.0 15,-1.6 -2,-0.3 2,-0.4 -0.977 19.6-161.8-146.8 159.1 36.0 30.6 20.8 23 23 A K E -BC 36 52B 49 29,-1.7 29,-2.8 -2,-0.3 2,-0.4 -0.986 14.2-155.6-141.2 127.9 33.4 28.7 22.7 24 24 A M E +BC 35 51B 2 11,-3.0 10,-3.0 -2,-0.4 11,-1.3 -0.901 25.4 149.4-109.5 136.4 30.1 27.7 21.1 25 25 A F E - C 0 50B 28 25,-2.2 25,-2.5 -2,-0.4 2,-0.4 -0.990 47.0-100.4-159.8 161.2 27.0 27.0 23.2 26 26 A M E > - C 0 49B 10 3,-0.5 3,-2.5 6,-0.3 23,-0.2 -0.736 35.9-123.8 -88.3 135.7 23.2 27.1 23.2 27 27 A V T 3 S+ 0 0 65 21,-2.8 -1,-0.1 -2,-0.4 22,-0.1 0.777 109.9 50.8 -47.9 -34.8 21.8 30.1 25.1 28 28 A A T 3 S+ 0 0 44 20,-0.3 142,-0.4 1,-0.2 -1,-0.3 0.519 116.4 40.3 -84.3 -7.4 19.7 27.9 27.4 29 29 A T X + 0 0 7 -3,-2.5 3,-1.7 1,-0.1 -3,-0.5 -0.431 63.4 155.4-138.0 61.8 22.6 25.7 28.4 30 30 A P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.795 75.2 56.8 -59.5 -29.9 25.6 28.0 28.8 31 31 A K T 3 S+ 0 0 166 1,-0.2 -2,-0.0 -3,-0.1 -3,-0.0 0.504 100.0 62.5 -80.5 -4.6 27.4 25.5 31.1 32 32 A V S < S- 0 0 26 -3,-1.7 -6,-0.3 -6,-0.2 -1,-0.2 -0.497 76.8-175.5-120.0 64.1 27.2 22.8 28.5 33 33 A P - 0 0 19 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.146 15.6-158.8 -57.2 152.0 29.3 24.2 25.6 34 34 A V + 0 0 6 -10,-3.0 75,-0.5 1,-0.3 2,-0.3 0.561 67.7 23.2-112.9 -11.8 29.5 22.2 22.4 35 35 A K E +B 24 0B 64 -11,-1.3 -11,-3.0 74,-0.1 2,-0.3 -0.978 53.6 174.8-157.7 141.9 32.7 23.5 20.7 36 36 A R E +B 23 0B 45 -2,-0.3 -30,-0.5 -13,-0.2 2,-0.3 -0.990 29.9 92.3-147.2 139.3 35.9 25.1 21.7 37 37 A G E -B 22 0B 6 -15,-1.6 -15,-2.0 -2,-0.3 2,-0.3 -0.986 66.4 -48.3 171.3-162.1 39.0 26.0 19.7 38 38 A b E +B 21 0B 12 -2,-0.3 2,-0.3 -17,-0.2 -17,-0.2 -0.741 50.9 166.9-100.1 152.1 41.0 28.5 17.6 39 39 A I E -B 20 0B 34 -19,-2.3 -19,-1.2 -2,-0.3 3,-0.1 -0.975 38.0-135.1-158.7 162.6 39.4 30.5 14.8 40 40 A D S S+ 0 0 99 -2,-0.3 2,-0.4 1,-0.3 -21,-0.2 0.806 91.0 29.2 -93.6 -33.8 40.1 33.5 12.5 41 41 A V S S- 0 0 91 -21,-0.1 -1,-0.3 -23,-0.0 3,-0.1 -0.992 86.0-111.0-132.2 135.1 36.7 35.2 12.7 42 42 A c - 0 0 53 -2,-0.4 3,-0.1 -3,-0.1 11,-0.1 -0.470 41.1-120.4 -65.3 113.4 34.1 35.2 15.5 43 43 A P - 0 0 32 0, 0.0 2,-0.3 0, 0.0 8,-0.2 -0.147 34.3 -97.1 -52.7 148.6 31.1 33.2 14.2 44 44 A K - 0 0 170 6,-0.1 2,-0.2 1,-0.1 5,-0.0 -0.539 38.2-133.7 -72.1 128.2 27.9 35.2 14.1 45 45 A S - 0 0 44 -2,-0.3 5,-0.2 6,-0.1 2,-0.2 -0.493 23.3-168.2 -80.0 153.5 25.6 34.6 17.1 46 46 A S - 0 0 29 3,-3.2 5,-0.1 -2,-0.2 50,-0.0 -0.633 42.9 -76.1-127.3-172.6 21.9 33.9 16.7 47 47 A L S S+ 0 0 125 -2,-0.2 49,-0.1 1,-0.2 3,-0.1 0.907 128.8 11.4 -53.4 -47.5 18.9 33.8 19.0 48 48 A L S S+ 0 0 46 47,-0.4 -21,-2.8 1,-0.1 2,-0.7 0.628 118.1 71.2-108.8 -19.4 19.8 30.4 20.4 49 49 A V E -C 26 0B 0 -23,-0.2 -3,-3.2 46,-0.2 2,-0.3 -0.899 63.0-177.0-108.9 112.7 23.4 29.8 19.2 50 50 A K E -C 25 0B 65 -25,-2.5 -25,-2.2 -2,-0.7 2,-0.4 -0.773 13.1-158.1-110.4 150.9 26.0 31.9 20.9 51 51 A Y E -C 24 0B 38 -2,-0.3 2,-0.5 -27,-0.2 -27,-0.2 -0.994 4.9-155.0-130.1 131.5 29.7 32.2 20.4 52 52 A V E -C 23 0B 54 -29,-2.8 -29,-1.7 -2,-0.4 2,-0.4 -0.935 18.7-175.6-105.2 126.6 32.2 33.5 23.0 53 53 A c E +C 22 0B 41 -2,-0.5 2,-0.3 -31,-0.2 -31,-0.2 -0.988 13.6 146.5-128.2 134.7 35.4 35.0 21.3 54 54 A d E -C 21 0B 29 -33,-1.7 -33,-3.3 -2,-0.4 6,-0.1 -0.966 38.0-141.1-157.3 163.8 38.5 36.3 23.1 55 55 A N + 0 0 106 -2,-0.3 2,-0.4 -35,-0.2 -52,-0.0 -0.194 61.8 108.2-131.2 47.0 42.3 36.4 22.6 56 56 A T S > S- 0 0 93 -55,-0.1 3,-1.7 -54,-0.0 4,-0.2 -0.970 86.6 -80.5-119.4 134.7 43.8 35.9 26.0 57 57 A D T 3 S- 0 0 91 -2,-0.4 -54,-0.2 1,-0.3 -2,-0.1 -0.028 110.8 -10.9 -40.0 124.0 45.6 32.5 26.6 58 58 A R T 3 S+ 0 0 95 -56,-3.2 -1,-0.3 -46,-0.2 -55,-0.2 0.845 89.8 140.5 49.1 44.2 43.0 29.9 27.4 59 59 A d < 0 0 46 -3,-1.7 -2,-0.1 -57,-0.4 -1,-0.1 0.581 360.0 360.0 -88.3 -13.0 40.3 32.5 27.8 60 60 A N 0 0 15 -4,-0.2 -37,-0.1 -6,-0.1 -55,-0.1 -0.171 360.0 360.0 -91.8 360.0 37.6 30.3 26.1 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,-3.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 142.4 15.2 27.9 -3.2 63 2 B K E -D 74 0C 81 11,-0.2 56,-3.5 17,-0.1 57,-0.4 -0.968 360.0-173.7-121.4 136.3 13.1 28.4 -0.0 64 3 B e E -D 73 0C 1 9,-2.1 9,-2.1 -2,-0.4 35,-0.2 -0.979 25.5-112.5-131.5 142.8 14.2 27.3 3.5 65 4 B N E -D 72 0C 10 -2,-0.4 7,-0.3 7,-0.2 18,-0.2 -0.352 28.3-135.4 -70.8 151.8 12.4 27.2 6.8 66 5 B K - 0 0 103 5,-2.5 32,-0.2 2,-0.5 5,-0.1 -0.391 45.3 -73.5 -96.7 179.2 13.4 29.6 9.6 67 6 B L S S+ 0 0 52 30,-0.4 29,-0.1 1,-0.2 31,-0.1 0.845 133.8 49.8 -40.3 -49.1 13.9 28.7 13.3 68 7 B V S > S- 0 0 79 1,-0.1 3,-2.7 29,-0.1 -2,-0.5 -0.871 88.3-149.0 -95.6 102.6 10.1 28.5 13.6 69 8 B P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.488 87.5 81.2 -51.8 -6.7 9.2 26.2 10.6 70 9 B L T 3 S+ 0 0 135 -5,-0.1 2,-0.3 2,-0.0 -3,-0.1 0.740 96.0 52.1 -72.1 -21.5 5.9 28.0 10.2 71 10 B F < + 0 0 123 -3,-2.7 -5,-2.5 -5,-0.1 2,-0.3 -0.825 67.5 179.0-117.8 155.6 7.9 30.7 8.4 72 11 B Y E -D 65 0C 113 -2,-0.3 2,-0.3 -7,-0.3 -7,-0.2 -0.918 13.6-143.7-146.5 171.0 10.4 30.6 5.5 73 12 B K E -D 64 0C 108 -9,-2.1 -9,-2.1 -2,-0.3 2,-0.6 -0.969 24.1-114.5-139.9 152.7 12.6 32.7 3.3 74 13 B T E -D 63 0C 92 -2,-0.3 -11,-0.2 -11,-0.2 25,-0.1 -0.787 44.5-116.0 -87.5 123.2 13.7 32.8 -0.3 75 14 B f - 0 0 15 -13,-3.1 3,-0.1 -2,-0.6 -1,-0.1 -0.317 26.4-126.4 -62.6 138.7 17.4 32.1 -0.4 76 15 B P > - 0 0 56 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.212 46.6 -65.1 -76.1 173.8 19.6 35.0 -1.7 77 16 B A T 3 S+ 0 0 104 1,-0.2 3,-0.1 3,-0.0 0, 0.0 -0.352 123.4 29.2 -61.9 137.1 22.1 34.5 -4.5 78 17 B G T 3 S+ 0 0 52 -3,-0.1 2,-0.6 1,-0.1 -1,-0.2 0.185 99.2 92.8 99.2 -17.6 25.0 32.2 -3.5 79 18 B K < + 0 0 76 -3,-1.7 22,-0.2 1,-0.1 -1,-0.1 -0.897 34.1 153.0-115.7 103.6 22.9 30.1 -1.1 80 19 B N + 0 0 112 -2,-0.6 2,-0.3 20,-0.3 21,-0.1 -0.155 52.5 77.1-120.4 37.5 21.4 27.0 -2.6 81 20 B L E -E 100 0D 30 19,-1.1 19,-2.0 -19,-0.1 2,-0.3 -0.997 60.0-148.8-147.3 144.9 21.1 24.8 0.4 82 21 B e E -EF 99 115D 0 33,-3.3 33,-2.3 -2,-0.3 2,-0.3 -0.836 22.5-177.5-109.6 153.0 18.9 24.5 3.5 83 22 B Y E -EF 98 114D 21 15,-1.9 15,-1.6 -2,-0.3 2,-0.4 -0.979 22.0-154.6-149.0 161.8 20.1 23.3 6.9 84 23 B K E -EF 97 113D 47 29,-1.7 29,-2.2 -2,-0.3 2,-0.5 -0.980 17.1-147.3-132.7 140.2 19.0 22.5 10.4 85 24 B M E -EF 96 112D 2 11,-2.6 10,-2.4 -2,-0.4 11,-0.8 -0.963 14.3-167.6-115.1 127.5 21.4 22.6 13.3 86 25 B F E - F 0 111D 42 25,-3.2 25,-2.7 -2,-0.5 2,-0.6 -0.912 16.8-144.1-116.2 142.2 20.9 20.2 16.2 87 26 B M E > -GF 90 110D 3 3,-0.6 3,-0.9 -2,-0.4 23,-0.2 -0.924 15.0-145.3-101.0 120.1 22.6 20.2 19.7 88 27 B V T 3 S+ 0 0 61 21,-2.2 -1,-0.1 -2,-0.6 22,-0.1 0.869 98.4 52.0 -52.2 -43.1 23.2 16.6 20.8 89 28 B A T 3 S+ 0 0 25 20,-0.4 61,-0.4 1,-0.3 -1,-0.2 0.746 126.5 23.6 -67.4 -27.3 22.5 17.3 24.4 90 29 B T B < S+G 87 0D 17 -3,-0.9 -3,-0.6 59,-0.1 3,-0.5 -0.574 77.5 151.6-139.4 69.0 19.2 19.0 23.6 91 30 B P + 0 0 57 0, 0.0 -3,-0.1 0, 0.0 -2,-0.1 0.359 35.9 107.4 -83.5 0.5 18.2 17.4 20.2 92 31 B K S S+ 0 0 183 1,-0.1 -4,-0.0 -5,-0.1 -6,-0.0 0.890 94.6 1.0 -46.7 -48.4 14.4 17.7 20.6 93 32 B V S S- 0 0 89 -3,-0.5 -6,-0.4 -6,-0.1 -1,-0.1 -0.986 87.8 -91.5-143.4 151.7 14.4 20.5 18.0 94 33 B P - 0 0 10 0, 0.0 -8,-0.2 0, 0.0 3,-0.1 -0.302 23.6-152.7 -62.6 147.4 16.9 22.3 15.8 95 34 B V S S+ 0 0 8 -10,-2.4 -47,-0.4 1,-0.3 2,-0.3 0.400 80.0 24.1-100.3 -0.1 18.3 25.5 17.4 96 35 B K E +E 85 0D 52 -11,-0.8 -11,-2.6 -48,-0.1 2,-0.3 -0.948 63.7 171.0-163.4 141.0 19.0 27.1 14.0 97 36 B R E +E 84 0D 44 -2,-0.3 -30,-0.4 -13,-0.2 2,-0.3 -0.986 23.4 94.8-150.3 152.5 17.6 26.8 10.5 98 37 B G E -E 83 0D 14 -15,-1.6 -15,-1.9 -2,-0.3 2,-0.2 -0.996 64.4 -40.8 160.9-164.8 18.0 28.6 7.2 99 38 B f E +E 82 0D 20 -2,-0.3 2,-0.3 -17,-0.2 -17,-0.2 -0.626 53.4 162.0 -92.5 156.8 19.7 29.0 3.9 100 39 B I E -E 81 0D 31 -19,-2.0 -19,-1.1 -2,-0.2 -20,-0.3 -0.972 40.8-129.1-166.1 166.2 23.4 28.6 3.4 101 40 B D S S+ 0 0 96 -2,-0.3 2,-0.3 -22,-0.2 -21,-0.2 0.866 89.8 24.1 -91.9 -45.1 26.1 27.9 0.7 102 41 B V S S- 0 0 91 -21,-0.1 -1,-0.2 -23,-0.0 -21,-0.1 -0.860 84.6-105.9-121.9 157.2 28.0 25.0 2.2 103 42 B g - 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