==== 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 2CRT . 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) . 4561.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 28 46.7 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 . 20 33.3 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 . 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-2), SAME NUMBER PER 100 RESIDUES . 1 1.7 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 0 1 0 0 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 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 76 0, 0.0 13,-1.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 163.1 12.0 6.0 0.9 2 2 A K E +A 13 0A 109 11,-0.3 56,-1.0 12,-0.1 11,-0.3 -0.965 360.0 175.4-154.9 135.0 11.3 2.3 0.4 3 3 A a E -A 12 0A 7 9,-1.8 9,-1.4 -2,-0.3 2,-0.4 -0.330 36.1 -88.3-119.9-154.9 8.4 0.0 1.5 4 4 A N E -A 11 0A 71 7,-0.3 7,-0.3 33,-0.1 2,-0.1 -0.979 32.6-165.3-126.4 131.0 7.4 -3.6 0.9 5 5 A K - 0 0 81 5,-1.8 32,-0.1 -2,-0.4 30,-0.0 -0.207 17.8-137.4 -98.1-167.3 5.4 -4.9 -2.1 6 6 A L S S+ 0 0 75 30,-0.2 -1,-0.1 28,-0.1 31,-0.1 0.405 80.0 53.9-132.1 -5.1 3.7 -8.4 -2.4 7 7 A V S S+ 0 0 112 3,-0.1 2,-0.1 1,-0.0 -2,-0.0 0.739 111.5 5.6 -98.2-100.8 4.4 -9.5 -5.9 8 8 A P S S- 0 0 79 0, 0.0 2,-0.2 0, 0.0 -1,-0.0 0.034 122.3 -11.6 -80.1 26.9 7.9 -9.7 -7.6 9 9 A L S S- 0 0 118 1,-0.1 3,-0.1 -2,-0.1 -5,-0.0 -0.790 72.4 -89.4-179.4-137.0 10.2 -8.9 -4.6 10 10 A F S S+ 0 0 141 1,-0.6 -5,-1.8 -2,-0.2 2,-0.2 0.469 88.8 7.2-133.6 -71.3 10.4 -7.6 -1.1 11 11 A Y E -A 4 0A 148 -7,-0.3 -1,-0.6 -5,-0.0 2,-0.3 -0.554 59.4-158.0-110.7-179.5 10.8 -3.8 -0.7 12 12 A K E -A 3 0A 101 -9,-1.4 -9,-1.8 -2,-0.2 2,-0.5 -0.986 15.2-127.7-157.7 148.2 10.8 -0.9 -3.3 13 13 A T E +A 2 0A 76 -2,-0.3 -11,-0.3 -11,-0.3 4,-0.1 -0.866 25.6 169.6-104.5 129.6 12.1 2.7 -3.4 14 14 A b + 0 0 7 -13,-1.8 4,-0.4 -2,-0.5 -12,-0.1 -0.422 28.0 132.1-134.7 60.0 9.8 5.6 -4.2 15 15 A P S S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 -13,-0.1 0.962 89.1 13.3 -76.0 -58.8 11.8 8.7 -3.4 16 16 A A S S+ 0 0 100 1,-0.1 -2,-0.1 -15,-0.1 3,-0.0 0.766 126.8 59.9 -90.7 -27.1 11.2 10.7 -6.6 17 17 A G S S- 0 0 49 -4,-0.1 2,-0.1 2,-0.0 23,-0.1 0.971 127.1 -28.3 -66.0 -51.5 8.4 8.5 -7.9 18 18 A K - 0 0 87 -4,-0.4 22,-0.2 21,-0.1 3,-0.1 -0.364 51.2-133.2-137.6-141.0 6.1 9.1 -4.8 19 19 A N S S+ 0 0 57 20,-0.6 2,-0.3 1,-0.4 21,-0.2 0.346 77.6 51.8-161.1 -21.3 6.6 9.9 -1.1 20 20 A L E -B 39 0B 41 19,-1.4 19,-1.1 -19,-0.1 2,-0.5 -0.800 65.5-135.5-123.3 168.5 4.3 7.6 0.9 21 21 A a E -BC 38 54B 9 33,-1.9 33,-0.8 17,-0.3 17,-0.3 -0.932 30.2-179.3-125.9 107.2 3.7 3.8 1.0 22 22 A Y E -BC 37 53B 39 15,-0.9 15,-1.6 -2,-0.5 31,-0.3 -0.713 16.4-145.4-109.4 162.0 0.0 2.8 1.2 23 23 A K E -BC 36 52B 51 29,-0.6 29,-0.5 -2,-0.3 13,-0.3 -0.757 4.8-158.8-116.2 163.9 -1.8 -0.5 1.4 24 24 A M E +BC 35 51B 53 11,-1.2 10,-2.0 -2,-0.3 11,-1.6 -0.686 19.1 164.4-147.7 93.3 -5.1 -1.5 -0.2 25 25 A F E -BC 33 50B 49 25,-1.1 25,-1.4 8,-0.3 2,-0.4 -0.477 29.7-126.1-101.7 178.9 -7.2 -4.5 1.2 26 26 A M E -BC 32 49B 85 6,-2.0 6,-1.1 23,-0.3 23,-0.3 -0.971 15.0-172.4-125.4 138.5 -10.9 -5.4 0.6 27 27 A V + 0 0 67 21,-1.3 4,-0.2 -2,-0.4 22,-0.1 0.353 47.1 124.0-111.0 5.8 -13.5 -6.0 3.3 28 28 A A S S- 0 0 48 20,-0.8 -1,-0.1 2,-0.1 21,-0.1 0.798 104.6 -54.2 -36.6 -25.8 -16.3 -7.3 1.1 29 29 A T S S+ 0 0 110 -3,-0.2 2,-1.4 19,-0.1 -1,-0.1 -0.206 132.0 50.1-175.2 -82.4 -16.0 -10.3 3.5 30 30 A P S S- 0 0 85 0, 0.0 -4,-0.2 0, 0.0 -2,-0.1 -0.616 89.5-123.5 -80.3 87.8 -12.6 -12.0 4.1 31 31 A K + 0 0 174 -2,-1.4 -4,-0.2 -4,-0.2 18,-0.0 0.060 43.4 178.3 -28.0 136.3 -10.3 -8.9 4.7 32 32 A V E -B 26 0B 62 -6,-1.1 -6,-2.0 -3,-0.0 2,-0.4 -0.923 33.5-124.0-157.4 131.3 -7.6 -9.3 2.1 33 33 A P E +B 25 0B 66 0, 0.0 -8,-0.3 0, 0.0 3,-0.1 -0.537 36.0 163.4 -72.3 123.3 -4.5 -7.3 1.0 34 34 A V E + 0 0 61 -10,-2.0 2,-0.4 -2,-0.4 -9,-0.2 0.757 60.2 10.2-113.5 -42.0 -4.8 -6.4 -2.7 35 35 A K E +B 24 0B 125 -11,-1.6 -11,-1.2 -30,-0.0 2,-0.4 -0.984 50.9 170.9-144.6 136.8 -2.3 -3.6 -3.3 36 36 A R E +B 23 0B 72 -2,-0.4 -13,-0.2 -13,-0.3 -30,-0.2 -0.900 32.0 115.0-143.5 110.1 0.6 -2.0 -1.4 37 37 A G E -B 22 0B 12 -15,-1.6 -15,-0.9 -2,-0.4 2,-0.4 -0.472 63.8 -60.8-145.8-141.3 3.0 0.5 -3.1 38 38 A b E +B 21 0B 19 -17,-0.3 2,-0.3 -2,-0.2 -17,-0.3 -0.974 48.8 166.4-124.8 130.6 4.0 4.2 -3.0 39 39 A I E -B 20 0B 36 -19,-1.1 -19,-1.4 -2,-0.4 -20,-0.6 -0.945 39.4-136.5-138.5 160.6 1.6 7.1 -3.7 40 40 A D S S+ 0 0 75 -2,-0.3 2,-0.3 1,-0.3 -19,-0.1 0.413 95.2 26.6 -98.5 4.2 1.7 10.9 -3.2 41 41 A V S S- 0 0 95 -21,-0.1 -1,-0.3 -19,-0.0 -19,-0.1 -0.878 74.4-131.0-163.6 129.7 -1.9 10.9 -1.8 42 42 A c - 0 0 39 -2,-0.3 9,-0.0 1,-0.2 -21,-0.0 -0.730 23.6-156.6 -84.5 120.8 -4.0 8.3 0.0 43 43 A P - 0 0 42 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.901 32.2 -98.0 -61.0-103.3 -7.4 8.2 -1.8 44 44 A K - 0 0 133 1,-0.1 5,-0.1 5,-0.0 6,-0.0 -0.629 22.9-107.6 172.5 124.3 -10.0 6.8 0.6 45 45 A S - 0 0 47 -2,-0.2 5,-0.2 6,-0.2 -1,-0.1 0.580 36.7-177.2 -32.8-139.2 -11.7 3.4 1.2 46 46 A S - 0 0 80 3,-0.1 -1,-0.1 0, 0.0 4,-0.1 -0.256 57.3 -40.9 171.6 -75.6 -15.3 3.4 -0.1 47 47 A L S S+ 0 0 162 2,-0.1 3,-0.1 3,-0.0 -2,-0.1 0.378 133.2 19.2-153.9 -26.1 -17.5 0.3 0.4 48 48 A L S S+ 0 0 86 1,-0.2 -21,-1.3 -21,-0.1 -20,-0.8 0.367 116.7 52.1-133.5 -0.0 -15.2 -2.8 -0.3 49 49 A V E -C 26 0B 36 -23,-0.3 -23,-0.3 -22,-0.1 2,-0.2 -0.975 51.4-172.5-146.2 137.3 -11.6 -1.5 0.0 50 50 A K E -C 25 0B 115 -25,-1.4 -25,-1.1 -2,-0.4 2,-0.4 -0.726 12.8-149.4-116.1 168.2 -9.5 0.4 2.6 51 51 A Y E -C 24 0B 66 -2,-0.2 2,-0.5 -27,-0.2 -27,-0.2 -0.997 4.9-162.1-142.0 137.7 -5.9 1.8 2.3 52 52 A V E -C 23 0B 80 -29,-0.5 -29,-0.6 -2,-0.4 2,-0.2 -0.911 14.3-177.8-123.7 109.4 -3.2 2.3 4.9 53 53 A c E -C 22 0B 40 -2,-0.5 2,-0.3 -31,-0.3 -31,-0.3 -0.589 2.3-171.9-101.0 165.6 -0.3 4.6 4.0 54 54 A d E -C 21 0B 29 -33,-0.8 -33,-1.9 -2,-0.2 4,-0.1 -0.993 19.6-166.6-154.2 148.1 2.8 5.5 6.0 55 55 A N S S+ 0 0 95 -2,-0.3 -35,-0.1 -35,-0.2 -33,-0.0 -0.235 70.4 84.9-132.1 46.6 5.7 8.0 5.7 56 56 A T S S- 0 0 111 0, 0.0 -1,-0.1 0, 0.0 -36,-0.0 0.643 95.2-104.4-117.8 -28.1 8.2 6.7 8.3 57 57 A D S S+ 0 0 80 -36,-0.1 -54,-0.1 -56,-0.0 -2,-0.1 0.498 94.2 14.6 104.6 111.8 10.1 4.0 6.3 58 58 A R S S+ 0 0 219 -56,-1.0 -55,-0.1 1,-0.1 -3,-0.0 0.212 90.0 110.7 81.1 -18.9 9.7 0.2 6.6 59 59 A d 0 0 68 -56,-0.0 -1,-0.1 0, 0.0 -56,-0.1 0.454 360.0 360.0 -68.1 7.4 6.4 0.8 8.6 60 60 A N 0 0 27 -58,-0.2 -55,-0.1 -6,-0.1 -38,-0.1 -0.930 360.0 360.0-131.5 360.0 4.7 -0.6 5.4