==== 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 01-FEB-93 2CCX . COMPND 2 MOLECULE: CARDIOTOXIN CTX IIB; . SOURCE 2 ORGANISM_SCIENTIFIC: NAJA MOSSAMBICA; . AUTHOR J.O'CONNELL,K.WUTHRICH . 60 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4328.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 27 45.0 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 . 14 23.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 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 . 4 6.7 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+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 1 0 0 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 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 79 0, 0.0 13,-1.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 144.2 -11.5 -4.2 -3.5 2 2 A K E -A 13 0A 70 11,-0.2 56,-2.9 17,-0.1 57,-0.4 -0.974 360.0-156.8-137.6 147.8 -9.3 -5.9 -0.8 3 3 A a E -A 12 0A 0 9,-3.1 9,-2.4 -2,-0.3 2,-0.2 -0.599 24.3 -95.4-113.9 176.1 -5.6 -5.2 -0.1 4 4 A N - 0 0 44 7,-0.3 2,-0.2 -2,-0.2 -1,-0.1 -0.485 26.7-135.2 -83.4 160.3 -2.8 -7.2 1.5 5 5 A Q - 0 0 40 3,-0.4 7,-0.1 -2,-0.2 32,-0.1 -0.402 33.8 -96.4 -95.5-175.5 -1.6 -7.1 5.1 6 6 A L S S- 0 0 78 -2,-0.2 -1,-0.1 5,-0.1 29,-0.1 0.968 94.8 -16.8 -67.2 -94.3 2.1 -7.0 6.1 7 7 A I S S+ 0 0 163 -3,-0.1 -2,-0.1 2,-0.0 -3,-0.0 0.923 121.7 65.6 -80.5 -55.0 3.4 -10.5 7.0 8 8 A P S > S- 0 0 35 0, 0.0 2,-2.5 0, 0.0 3,-0.7 -0.453 85.9-116.0 -79.3 146.6 0.3 -12.6 7.6 9 9 A P T 3 S+ 0 0 121 0, 0.0 -2,-0.0 0, 0.0 -5,-0.0 -0.390 79.1 118.8 -71.2 63.6 -2.4 -13.5 5.0 10 10 A F T 3 - 0 0 140 -2,-2.5 -6,-0.0 1,-0.1 -3,-0.0 0.618 55.6-164.5 -91.0 -21.5 -5.0 -11.5 6.9 11 11 A W < - 0 0 106 -3,-0.7 -7,-0.3 1,-0.1 2,-0.3 0.014 15.9-114.7 49.6-173.8 -5.4 -9.2 3.9 12 12 A K E -A 3 0A 77 -9,-2.4 -9,-3.1 -7,-0.1 46,-0.2 -0.839 16.3-130.9-156.8 118.6 -7.2 -5.9 4.6 13 13 A T E -A 2 0A 80 -2,-0.3 -11,-0.2 -11,-0.2 25,-0.2 -0.465 22.7-128.2 -69.6 140.4 -10.6 -4.8 3.3 14 14 A b - 0 0 16 -13,-1.3 5,-0.1 -2,-0.1 2,-0.1 -0.767 18.8-128.5 -88.6 133.6 -10.9 -1.3 1.8 15 15 A P > - 0 0 77 0, 0.0 3,-1.2 0, 0.0 2,-0.1 -0.372 41.9 -82.2 -72.2 159.8 -13.6 1.0 3.1 16 16 A K T 3 S+ 0 0 201 1,-0.3 0, 0.0 -2,-0.1 0, 0.0 -0.407 116.9 22.5 -68.2 137.9 -15.9 2.6 0.5 17 17 A G T 3 S+ 0 0 58 -2,-0.1 -1,-0.3 -3,-0.1 0, 0.0 0.657 110.4 79.8 79.1 19.6 -14.5 5.8 -1.1 18 18 A K < + 0 0 84 -3,-1.2 22,-0.2 -4,-0.0 2,-0.1 -0.417 53.6 149.3-147.5 58.5 -10.9 4.6 -0.3 19 19 A N + 0 0 74 21,-0.3 2,-0.3 19,-0.1 21,-0.1 -0.207 30.8 99.4-114.5 42.3 -10.2 2.1 -3.0 20 20 A L - 0 0 33 19,-1.5 2,-0.4 -2,-0.1 19,-0.4 -0.764 58.2-142.7 -99.8 164.7 -6.5 2.2 -3.7 21 21 A a E +B 54 0B 0 33,-2.1 33,-0.9 -2,-0.3 2,-0.3 -0.998 25.2 179.1-118.5 128.7 -4.0 -0.3 -2.4 22 22 A Y E -BC 53 37B 39 15,-2.2 15,-1.2 -2,-0.4 2,-0.3 -0.862 17.8-160.7-113.3 160.3 -0.6 1.3 -1.4 23 23 A K E -BC 52 36B 61 29,-1.3 29,-0.9 -2,-0.3 2,-0.5 -0.960 17.6-141.4-137.6 124.3 2.6 -0.2 -0.0 24 24 A M E +BC 51 35B 30 11,-2.6 10,-1.7 -2,-0.3 11,-1.1 -0.779 28.8 169.2 -91.9 121.6 5.0 2.2 1.6 25 25 A T E -B 50 0B 14 25,-3.0 25,-2.7 -2,-0.5 2,-0.3 -0.654 33.6 -99.1-121.6 173.8 8.7 1.4 1.0 26 26 A M E -B 49 0B 60 3,-0.4 23,-0.3 23,-0.3 22,-0.1 -0.704 11.0-146.6 -97.0 151.7 12.1 3.2 1.5 27 27 A R S S+ 0 0 153 21,-2.8 22,-0.2 -2,-0.3 -1,-0.1 0.849 105.5 46.1 -77.0 -40.6 14.0 5.1 -1.1 28 28 A A S S+ 0 0 87 20,-0.7 -1,-0.2 1,-0.2 21,-0.1 0.711 137.1 6.9 -72.3 -26.2 17.2 4.1 0.5 29 29 A A > - 0 0 54 3,-0.1 2,-2.8 0, 0.0 3,-0.8 -0.355 60.9-179.1-163.9 67.4 16.2 0.5 0.8 30 30 A P T 3 + 0 0 77 0, 0.0 -3,-0.1 0, 0.0 -5,-0.1 -0.353 53.4 111.8 -71.2 62.0 12.8 -0.6 -0.8 31 31 A M T 3 S+ 0 0 161 -2,-2.8 -6,-0.0 1,-0.3 0, 0.0 0.799 72.4 44.7 -97.7 -45.2 13.3 -4.1 0.5 32 32 A V S < S- 0 0 73 -3,-0.8 2,-1.2 2,-0.0 -1,-0.3 -0.909 70.6-144.2-108.4 119.1 10.4 -4.1 3.0 33 33 A P - 0 0 34 0, 0.0 -8,-0.2 0, 0.0 18,-0.0 -0.716 30.8-179.4 -70.7 96.2 7.0 -2.7 2.3 34 34 A V + 0 0 57 -10,-1.7 2,-0.3 -2,-1.2 -9,-0.1 0.684 57.1 37.3 -85.3 -23.1 6.8 -1.5 5.9 35 35 A K E +C 24 0B 128 -11,-1.1 -11,-2.6 -3,-0.1 2,-0.3 -0.965 67.2 175.6-134.7 149.2 3.3 0.1 5.8 36 36 A R E +C 23 0B 41 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.992 18.8 95.4-157.2 139.9 0.1 -1.1 4.0 37 37 A G E -C 22 0B 5 -15,-1.2 -15,-2.2 -2,-0.3 2,-0.3 -0.972 63.0 -58.7 166.2-161.6 -3.5 -0.3 3.6 38 38 A b - 0 0 10 -2,-0.3 2,-0.3 -17,-0.2 -17,-0.2 -0.822 45.1-174.3-111.3 147.0 -6.1 1.5 1.4 39 39 A I - 0 0 34 -19,-0.4 -19,-1.5 -2,-0.3 3,-0.1 -0.875 33.0-125.2-142.2 160.5 -6.1 5.2 0.6 40 40 A D S S+ 0 0 108 -2,-0.3 2,-0.3 1,-0.2 -21,-0.3 0.939 94.2 6.3 -73.6 -53.8 -8.3 7.7 -1.2 41 41 A V S S- 0 0 92 -23,-0.1 -1,-0.2 -21,-0.0 -21,-0.1 -0.864 99.8 -70.6-126.3 161.9 -5.6 9.0 -3.5 42 42 A c - 0 0 61 -2,-0.3 2,-0.3 -3,-0.1 11,-0.0 -0.307 43.8-131.7 -44.7 116.7 -2.0 8.0 -4.4 43 43 A P - 0 0 20 0, 0.0 2,-0.2 0, 0.0 8,-0.1 -0.638 35.7-121.7 -67.9 134.8 0.4 8.8 -1.5 44 44 A K - 0 0 188 -2,-0.3 8,-0.1 1,-0.1 2,-0.0 -0.550 19.3-103.1 -92.7 148.5 3.2 10.6 -3.4 45 45 A S - 0 0 83 -2,-0.2 5,-0.2 6,-0.1 2,-0.2 -0.348 39.0-170.8 -64.9 146.5 6.9 9.6 -3.4 46 46 A S - 0 0 60 3,-3.1 5,-0.1 1,-0.0 -1,-0.1 -0.594 37.7 -95.5-127.3-171.7 9.4 11.5 -1.2 47 47 A L S S+ 0 0 124 -2,-0.2 3,-0.1 1,-0.1 -1,-0.0 0.924 122.1 24.8 -76.5 -45.0 13.1 11.7 -0.9 48 48 A L S S+ 0 0 109 1,-0.1 -21,-2.8 -21,-0.1 -20,-0.7 0.804 125.3 46.1 -90.8 -34.7 13.4 9.2 2.0 49 49 A I E -B 26 0B 43 -23,-0.3 -3,-3.1 -22,-0.2 2,-0.3 -0.906 63.4-165.2-119.1 141.4 10.1 7.2 1.5 50 50 A K E -B 25 0B 78 -25,-2.7 -25,-3.0 -2,-0.4 2,-0.3 -0.886 3.9-166.3-122.0 152.4 8.7 5.7 -1.7 51 51 A Y E -B 24 0B 55 -2,-0.3 2,-0.3 -27,-0.2 -27,-0.2 -0.811 14.3-151.9-119.0 166.2 5.2 4.4 -2.5 52 52 A M E -B 23 0B 109 -29,-0.9 -29,-1.3 -2,-0.3 2,-0.3 -0.917 19.1-164.3-130.7 126.6 3.6 2.3 -5.1 53 53 A c E +B 22 0B 27 -2,-0.3 2,-0.3 -31,-0.2 -31,-0.2 -0.710 20.1 148.7-101.3 157.7 -0.1 3.1 -5.7 54 54 A d E -B 21 0B 29 -33,-0.9 -33,-2.1 -2,-0.3 2,-0.2 -0.955 41.9-127.2-165.7 177.4 -2.4 0.7 -7.6 55 55 A N + 0 0 118 -2,-0.3 2,-0.3 -35,-0.2 -35,-0.1 -0.642 59.4 107.3-151.5 87.6 -6.1 -0.5 -7.8 56 56 A T S > S- 0 0 73 -2,-0.2 3,-1.1 -54,-0.1 2,-0.4 -0.985 72.4 -84.4-154.4 152.8 -6.4 -4.4 -7.7 57 57 A N T 3 S- 0 0 103 1,-0.3 -54,-0.2 -2,-0.3 -2,-0.0 -0.494 112.7 -8.6 -67.3 119.6 -7.5 -7.3 -5.4 58 58 A K T 3 S+ 0 0 105 -56,-2.9 -1,-0.3 -2,-0.4 -55,-0.2 0.948 96.9 146.9 53.3 53.4 -4.6 -8.3 -3.1 59 59 A d < 0 0 46 -3,-1.1 -2,-0.1 -57,-0.4 -56,-0.1 0.878 360.0 360.0 -70.2 -50.9 -2.2 -6.0 -5.1 60 60 A N 0 0 3 -4,-0.2 -37,-0.1 -38,-0.1 -1,-0.1 0.822 360.0 360.0-108.9 360.0 0.2 -4.6 -2.8