==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CARDIOTOXIN 12-MAR-94 2CRS . COMPND 2 MOLECULE: CARDIOTOXIN III; . SOURCE 2 ORGANISM_SCIENTIFIC: NAJA ATRA; . AUTHOR R.BHASKARAN,C.C.HUANG,K.D.CHANG,C.YU . 60 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4310.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 25 41.7 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 . 16 26.7 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 . 4 6.7 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+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 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 58 0, 0.0 13,-2.2 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 130.5 12.1 6.4 0.8 2 2 A K E +A 13 0A 116 11,-0.2 56,-0.8 12,-0.1 2,-0.2 -0.976 360.0 165.1-141.3 155.7 11.4 2.7 0.5 3 3 A a E -A 12 0A 5 9,-2.1 9,-1.6 -2,-0.3 2,-0.2 -0.836 38.5 -80.5-152.1-170.2 8.5 0.3 1.4 4 4 A N E -A 11 0A 55 7,-0.3 2,-0.3 -2,-0.2 7,-0.3 -0.585 39.6-164.6 -99.3 165.4 7.2 -3.2 0.8 5 5 A K - 0 0 68 5,-2.0 4,-0.3 2,-0.2 32,-0.1 -0.978 32.5-124.2-146.7 161.1 5.3 -4.4 -2.3 6 6 A L S S+ 0 0 87 30,-0.8 3,-0.2 -2,-0.3 -1,-0.1 0.810 78.5 111.9 -76.3 -26.5 3.1 -7.3 -3.4 7 7 A V S S- 0 0 61 29,-0.3 2,-2.0 1,-0.2 -2,-0.2 -0.071 93.5 -89.8 -43.1 148.2 5.5 -7.9 -6.4 8 8 A P S S+ 0 0 134 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.423 108.9 54.0 -67.8 83.1 7.4 -11.1 -6.0 9 9 A L S S- 0 0 90 -2,-2.0 3,-0.1 -4,-0.3 -5,-0.0 -0.436 94.1 -98.3-171.0-107.9 10.4 -9.8 -4.0 10 10 A F S S- 0 0 142 1,-0.2 -5,-2.0 -2,-0.1 2,-0.3 0.073 77.5 -3.1-160.1 -77.9 10.3 -7.7 -0.8 11 11 A Y E -A 4 0A 142 -7,-0.3 -7,-0.3 -5,-0.0 2,-0.2 -0.958 53.5-165.4-133.5 152.8 10.6 -3.9 -0.8 12 12 A K E -A 3 0A 97 -9,-1.6 -9,-2.1 -2,-0.3 2,-0.4 -0.692 23.1-108.1-126.0-178.9 11.1 -1.3 -3.5 13 13 A T E +A 2 0A 55 -11,-0.2 -11,-0.2 -2,-0.2 25,-0.1 -0.885 23.3 178.9-114.6 146.2 12.1 2.4 -3.6 14 14 A b + 0 0 6 -13,-2.2 4,-0.4 -2,-0.4 -12,-0.1 -0.325 35.8 127.6-141.8 57.3 9.8 5.4 -4.4 15 15 A P S S+ 0 0 83 0, 0.0 -1,-0.1 0, 0.0 -13,-0.1 0.948 90.1 18.7 -78.1 -55.9 11.9 8.5 -4.1 16 16 A A S S+ 0 0 99 1,-0.1 -2,-0.1 -3,-0.0 3,-0.1 0.814 126.2 56.8 -86.5 -31.4 11.3 10.1 -7.5 17 17 A G S S- 0 0 52 1,-0.1 2,-0.2 -4,-0.1 -3,-0.1 0.997 126.0 -32.7 -63.6 -62.2 8.1 8.0 -8.2 18 18 A K - 0 0 90 -4,-0.4 22,-0.2 -17,-0.1 -1,-0.1 -0.657 46.3-128.0-141.0-162.1 6.2 9.1 -5.0 19 19 A N S S+ 0 0 82 20,-0.5 2,-0.3 -2,-0.2 21,-0.2 0.298 82.3 51.7-139.2 5.2 6.8 10.0 -1.4 20 20 A L E -B 39 0B 40 19,-0.7 19,-1.0 -6,-0.1 2,-0.4 -0.906 64.5-138.3-138.9 168.6 4.5 7.8 0.6 21 21 A a E +BC 38 54B 4 33,-2.2 33,-1.4 17,-0.3 17,-0.3 -0.941 27.9 169.4-133.3 113.5 3.6 4.0 0.8 22 22 A Y E -BC 37 53B 35 15,-1.5 15,-2.2 -2,-0.4 2,-0.3 -0.779 20.6-141.9-120.9 167.7 0.0 2.9 1.1 23 23 A K E - C 0 52B 38 29,-1.0 29,-1.2 -2,-0.3 2,-0.5 -0.874 7.0-142.9-124.7 158.9 -1.8 -0.5 0.9 24 24 A M E - C 0 51B 45 11,-0.5 10,-2.0 -2,-0.3 11,-2.0 -0.916 21.1-178.7-127.2 108.4 -5.2 -1.4 -0.6 25 25 A F E -D 33 0C 52 25,-1.5 2,-0.4 -2,-0.5 25,-0.2 -0.544 17.3-137.9 -99.1 168.8 -7.2 -4.0 1.3 26 26 A M E -D 32 0C 61 6,-1.6 6,-1.6 23,-0.3 3,-0.3 -0.984 12.4-168.7-131.6 127.4 -10.6 -5.4 0.2 27 27 A V + 0 0 31 -2,-0.4 22,-0.2 4,-0.2 -1,-0.1 0.010 42.1 135.1-101.0 29.5 -13.5 -6.1 2.6 28 28 A A S S- 0 0 55 20,-0.3 -1,-0.2 4,-0.2 21,-0.1 0.861 91.7 -77.7 -46.2 -33.5 -15.5 -8.0 -0.0 29 29 A T S S+ 0 0 122 -3,-0.3 -1,-0.1 19,-0.0 -2,-0.0 -0.122 129.8 55.4 165.9 -54.8 -16.1 -10.5 2.8 30 30 A P S S- 0 0 100 0, 0.0 -3,-0.1 0, 0.0 -2,-0.0 0.604 98.3-134.7 -77.6 -13.1 -13.0 -12.7 3.4 31 31 A K + 0 0 115 1,-0.1 -4,-0.2 -6,-0.0 18,-0.0 0.695 37.2 164.4 61.7 122.4 -10.9 -9.5 3.8 32 32 A V E -D 26 0C 68 -6,-1.6 -6,-1.6 0, 0.0 -4,-0.2 -0.895 35.8-116.7-171.2 140.3 -7.6 -9.6 1.9 33 33 A P E +D 25 0C 40 0, 0.0 -8,-0.2 0, 0.0 3,-0.1 -0.340 38.1 153.6 -75.6 157.6 -4.9 -7.2 0.8 34 34 A V + 0 0 60 -10,-2.0 2,-0.4 1,-0.1 -9,-0.2 0.438 57.2 50.0-159.0 -25.5 -4.3 -6.7 -3.0 35 35 A K + 0 0 87 -11,-2.0 2,-0.5 2,-0.0 -11,-0.5 -0.766 55.1 156.6-131.3 95.8 -2.8 -3.3 -3.9 36 36 A R + 0 0 80 -2,-0.4 -30,-0.8 -13,-0.3 -29,-0.3 -0.951 24.1 110.4-119.1 123.2 0.3 -2.1 -1.9 37 37 A G E -B 22 0B 4 -15,-2.2 -15,-1.5 -2,-0.5 2,-0.4 -0.787 65.3 -62.1-160.7-155.4 2.7 0.5 -3.4 38 38 A b E +B 21 0B 25 -17,-0.3 -17,-0.3 -2,-0.2 2,-0.3 -0.909 48.7 167.9-112.9 136.2 3.9 4.1 -3.1 39 39 A I E -B 20 0B 35 -19,-1.0 -19,-0.7 -2,-0.4 -20,-0.5 -0.928 38.7-135.2-139.7 164.6 1.6 7.1 -3.6 40 40 A D S S+ 0 0 83 -2,-0.3 2,-0.3 -21,-0.2 -19,-0.1 0.443 89.5 13.9-100.7 -0.2 1.7 10.9 -2.9 41 41 A V - 0 0 72 -21,-0.1 -21,-0.0 -19,-0.0 -19,-0.0 -0.909 60.2-136.4-156.1-176.9 -1.8 11.0 -1.4 42 42 A c + 0 0 27 -2,-0.3 2,-0.9 11,-0.1 11,-0.1 -0.258 37.5 150.5-149.2 55.2 -4.6 8.8 0.1 43 43 A P + 0 0 110 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 -0.180 51.2 89.8 -82.0 42.6 -7.9 10.2 -1.3 44 44 A K + 0 0 63 -2,-0.9 2,-0.2 2,-0.0 7,-0.1 -0.987 36.6 125.5-139.9 150.8 -9.6 6.7 -1.2 45 45 A S + 0 0 83 -2,-0.3 5,-0.2 5,-0.1 2,-0.2 -0.492 15.5 146.6 161.8 125.0 -11.6 4.8 1.4 46 46 A S - 0 0 60 3,-1.4 -2,-0.0 -2,-0.2 0, 0.0 -0.498 58.6 -82.9-145.1-144.4 -15.1 3.1 1.4 47 47 A L S S+ 0 0 142 -2,-0.2 3,-0.1 1,-0.1 -21,-0.0 0.380 120.2 46.7-117.3 1.8 -16.8 0.1 3.0 48 48 A L S S+ 0 0 98 1,-0.3 -20,-0.3 -22,-0.1 -21,-0.2 0.130 119.4 29.7-127.7 19.5 -15.6 -2.6 0.5 49 49 A V - 0 0 32 -23,-0.3 -3,-1.4 -22,-0.2 -1,-0.3 -0.669 66.3-165.8-177.1 116.2 -11.9 -1.7 0.3 50 50 A K - 0 0 87 -25,-0.2 -25,-1.5 -2,-0.2 2,-0.3 -0.375 5.1-157.4-100.0-176.4 -9.6 -0.1 2.9 51 51 A Y E -C 24 0B 71 -27,-0.3 2,-0.5 -2,-0.1 -27,-0.2 -0.964 7.8-156.8-162.0 142.5 -6.2 1.4 2.6 52 52 A V E -C 23 0B 71 -29,-1.2 -29,-1.0 -2,-0.3 2,-0.3 -0.917 12.9-172.5-128.7 110.3 -3.2 2.1 4.9 53 53 A c E +C 22 0B 48 -2,-0.5 2,-0.3 -31,-0.3 -31,-0.3 -0.697 9.0 172.6 -99.2 152.7 -0.7 4.9 3.9 54 54 A d E -C 21 0B 28 -33,-1.4 -33,-2.2 -2,-0.3 6,-0.1 -0.995 25.7-178.5-156.1 152.0 2.6 5.5 5.9 55 55 A N + 0 0 83 -2,-0.3 -1,-0.1 -35,-0.2 -33,-0.0 0.073 61.4 98.6-141.4 24.8 5.7 7.6 5.5 56 56 A T S S- 0 0 112 -55,-0.0 -36,-0.0 0, 0.0 -1,-0.0 0.631 86.4-123.6 -89.1 -13.2 7.8 6.6 8.6 57 57 A D S S+ 0 0 82 1,-0.1 -54,-0.1 -36,-0.1 -2,-0.1 0.559 91.5 33.6 76.9 127.3 9.9 4.2 6.5 58 58 A R S S+ 0 0 242 -56,-0.8 -55,-0.1 2,-0.1 -1,-0.1 0.546 91.1 103.0 73.6 2.3 10.1 0.5 7.4 59 59 A d 0 0 54 1,-0.1 -1,-0.1 -55,-0.0 -56,-0.1 0.543 360.0 360.0 -92.9 -6.4 6.5 0.8 8.6 60 60 A N 0 0 43 -58,-0.2 -2,-0.1 -6,-0.1 -56,-0.1 -0.901 360.0 360.0-106.3 360.0 5.1 -0.9 5.5