==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 26-MAY-09 2KJA . COMPND 2 MOLECULE: BETA-TOXIN CN5; . SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES NOXIUS; . AUTHOR A.PROCHNICKA-CHALUFOUR,G.CORZO,B.I.GARCIA,L.D.POSSANI, . 66 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4070.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 37 56.1 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 . 13 19.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.5 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 3.0 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 . 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 . 10 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 10.6 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 1 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 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 K 0 0 72 0, 0.0 54,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 122.5 -4.7 -6.1 -8.4 2 2 A E + 0 0 75 48,-0.1 2,-0.3 47,-0.1 47,-0.2 -0.334 360.0 134.1 -95.4-174.5 -1.8 -4.4 -6.8 3 3 A G E -A 48 0A 1 45,-0.7 45,-3.5 -2,-0.1 2,-0.0 -0.855 49.7 -54.5 151.1 171.0 -1.8 -1.0 -5.2 4 4 A Y E -A 47 0A 26 43,-0.3 2,-1.8 -2,-0.3 54,-1.0 -0.275 59.2 -94.9 -73.7 161.7 -0.8 1.3 -2.4 5 5 A L - 0 0 4 41,-0.8 9,-2.3 9,-0.4 2,-0.6 -0.600 49.3-171.7 -77.9 85.6 -1.7 0.7 1.3 6 6 A V B -D 13 0B 6 -2,-1.8 7,-0.3 50,-0.5 2,-0.2 -0.733 30.1-112.9 -85.5 121.8 -4.8 2.8 1.3 7 7 A N > - 0 0 47 5,-2.6 4,-2.8 -2,-0.6 5,-0.2 -0.394 19.6-139.9 -60.0 120.8 -6.1 3.2 4.9 8 8 A K T 4 S+ 0 0 115 -2,-0.2 -1,-0.2 1,-0.2 5,-0.0 0.425 97.6 37.4 -67.3 0.9 -9.4 1.3 4.9 9 9 A S T 4 S+ 0 0 78 3,-0.1 -1,-0.2 53,-0.0 -2,-0.1 0.722 128.6 24.7-114.5 -47.2 -11.0 4.0 7.1 10 10 A T T 4 S- 0 0 57 2,-0.2 -2,-0.2 52,-0.0 3,-0.1 0.694 92.6-127.4 -95.5 -24.0 -9.6 7.3 5.9 11 11 A G < + 0 0 0 -4,-2.8 2,-0.6 1,-0.3 54,-0.4 0.696 63.1 139.0 80.3 20.0 -8.7 6.4 2.4 12 12 A a - 0 0 36 -5,-0.2 -5,-2.6 52,-0.2 -1,-0.3 -0.871 47.1-138.1-103.3 122.8 -5.3 7.7 2.9 13 13 A K B -D 6 0B 34 -2,-0.6 2,-1.2 -7,-0.3 -7,-0.3 -0.515 22.6-110.1 -80.5 148.0 -2.5 5.6 1.5 14 14 A Y - 0 0 80 -9,-2.3 32,-2.4 -2,-0.2 -9,-0.4 -0.650 45.3-160.3 -76.8 98.4 0.7 5.0 3.4 15 15 A G - 0 0 49 -2,-1.2 30,-0.3 30,-0.3 29,-0.1 -0.684 10.8-163.4 -94.2 139.2 3.1 7.1 1.3 16 16 A b - 0 0 31 -2,-0.4 3,-0.1 26,-0.2 -1,-0.1 -0.095 13.6-159.2 -88.2-168.7 6.8 6.8 1.3 17 17 A L S S+ 0 0 135 1,-0.2 2,-1.0 -2,-0.1 -1,-0.1 0.263 80.1 70.2-137.3 -38.9 9.3 9.3 0.0 18 18 A L S S- 0 0 128 26,-0.1 -1,-0.2 25,-0.1 23,-0.1 -0.727 84.1-145.1 -88.8 104.6 12.2 7.0 -0.5 19 19 A L + 0 0 87 -2,-1.0 2,-0.2 -3,-0.1 23,-0.2 -0.097 53.3 42.9 -74.6 166.3 11.2 4.9 -3.5 20 20 A G B S-B 41 0A 27 21,-2.3 21,-3.4 2,-0.1 2,-1.4 -0.536 111.2 -10.5 94.6-165.9 11.9 1.3 -4.2 21 21 A K S S- 0 0 111 19,-0.3 2,-0.4 -2,-0.2 19,-0.2 -0.533 71.1-166.0 -73.4 93.2 11.8 -1.6 -1.8 22 22 A N > - 0 0 50 -2,-1.4 4,-2.9 1,-0.1 5,-0.1 -0.682 17.2-144.7 -81.7 132.7 11.4 0.1 1.5 23 23 A E H > S+ 0 0 163 -2,-0.4 4,-1.7 2,-0.2 -1,-0.1 0.916 102.0 44.4 -63.2 -47.9 12.1 -2.2 4.5 24 24 A G H > S+ 0 0 38 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.913 114.5 49.5 -61.7 -44.6 9.4 -0.5 6.6 25 25 A c H > S+ 0 0 2 1,-0.2 4,-4.1 2,-0.2 5,-0.4 0.902 105.2 59.1 -61.1 -40.9 7.0 -0.5 3.7 26 26 A D H X S+ 0 0 33 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.903 102.7 54.0 -52.4 -45.3 7.7 -4.2 3.2 27 27 A K H < S+ 0 0 157 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.891 120.2 30.0 -58.1 -45.3 6.5 -4.8 6.7 28 28 A E H >< S+ 0 0 92 -4,-1.4 3,-1.1 -3,-0.2 6,-0.2 0.865 122.7 47.8 -83.7 -39.6 3.2 -3.1 6.1 29 29 A d H 3< S+ 0 0 0 -4,-4.1 7,-0.6 1,-0.3 -3,-0.2 0.842 121.2 36.7 -74.4 -34.2 2.8 -3.8 2.5 30 30 A K T 3< S+ 0 0 100 -4,-2.6 -1,-0.3 -5,-0.4 -2,-0.1 -0.083 95.8 136.0-105.6 30.2 3.6 -7.4 2.8 31 31 A A S <> S- 0 0 16 -3,-1.1 4,-2.4 1,-0.1 5,-0.4 -0.246 71.4-100.1 -77.4 169.4 1.9 -7.7 6.2 32 32 A K T 4 S+ 0 0 200 1,-0.2 -1,-0.1 2,-0.2 -4,-0.1 0.923 122.9 46.1 -54.8 -52.4 -0.5 -10.4 7.3 33 33 A N T 4 S+ 0 0 90 1,-0.2 -1,-0.2 2,-0.1 -4,-0.1 0.857 112.6 52.9 -58.9 -37.2 -3.7 -8.5 6.6 34 34 A Q T 4 S- 0 0 26 -6,-0.2 -2,-0.2 1,-0.1 -1,-0.2 0.967 79.7-163.4 -69.1 -57.6 -2.3 -7.4 3.2 35 35 A G < + 0 0 45 -4,-2.4 -5,-0.1 1,-0.2 -3,-0.1 0.532 34.6 148.8 86.8 7.0 -1.4 -10.8 1.8 36 36 A G - 0 0 6 -7,-0.6 14,-0.3 -5,-0.4 -1,-0.2 -0.202 49.9-142.0 -73.0 163.6 0.8 -9.3 -0.9 37 37 A S S S+ 0 0 96 12,-1.9 2,-0.3 1,-0.2 13,-0.3 0.677 86.1 28.0 -96.1 -23.3 3.9 -10.9 -2.3 38 38 A Y E - C 0 49A 88 11,-3.3 11,-1.0 -9,-0.2 2,-0.3 -0.981 59.5-169.3-138.8 147.7 5.8 -7.7 -2.6 39 39 A G E + C 0 48A 0 -2,-0.3 2,-0.2 9,-0.2 9,-0.2 -0.859 27.6 137.1-142.1 106.0 5.8 -4.4 -0.7 40 40 A Y E - C 0 47A 54 7,-2.4 7,-2.3 -2,-0.3 2,-0.8 -0.764 54.7 -87.5-137.3-175.1 7.7 -1.4 -2.0 41 41 A b E +BC 20 46A 1 -21,-3.4 -21,-2.3 5,-0.3 2,-0.4 -0.848 39.3 177.3-107.0 102.2 7.5 2.3 -2.5 42 42 A Y E > S- C 0 45A 120 3,-2.9 3,-1.7 -2,-0.8 -26,-0.2 -0.905 75.5 -17.4-103.0 130.6 5.9 3.4 -5.8 43 43 A A T 3 S- 0 0 51 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 0.829 129.4 -53.5 39.1 48.4 5.4 7.1 -6.4 44 44 A F T 3 S+ 0 0 104 -3,-0.2 2,-0.3 1,-0.2 -1,-0.3 0.871 120.7 108.4 55.0 41.0 5.8 7.6 -2.6 45 45 A G E < S- C 0 42A 0 -3,-1.7 -3,-2.9 -30,-0.3 2,-1.4 -0.990 81.8-105.8-140.5 142.6 3.1 5.1 -1.9 46 46 A c E - C 0 41A 4 -32,-2.4 -41,-0.8 -2,-0.3 2,-0.7 -0.529 39.7-162.6 -69.4 94.1 3.4 1.6 -0.4 47 47 A W E -AC 4 40A 61 -7,-2.3 -7,-2.4 -2,-1.4 2,-0.9 -0.707 1.2-159.1 -83.9 112.8 2.8 -0.4 -3.5 48 48 A d E > -AC 3 39A 0 -45,-3.5 -45,-0.7 -2,-0.7 3,-0.6 -0.821 6.9-166.7 -96.5 105.9 1.8 -4.0 -2.6 49 49 A E E 3 S+ C 0 38A 72 -11,-1.0 -11,-3.3 -2,-0.9 -12,-1.9 -0.616 73.6 38.7 -86.0 151.3 2.4 -6.4 -5.4 50 50 A G T 3 S+ 0 0 30 -14,-0.3 -1,-0.2 -13,-0.3 -48,-0.1 0.722 86.6 161.6 81.4 21.0 0.9 -9.8 -5.2 51 51 A L < - 0 0 8 -3,-0.6 -1,-0.2 -15,-0.2 -16,-0.1 -0.531 37.7-116.1 -83.1 138.5 -2.1 -8.3 -3.6 52 52 A P - 0 0 46 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 -0.183 20.6-117.8 -59.9 164.2 -5.5 -10.0 -3.4 53 53 A E S S+ 0 0 147 1,-0.2 -2,-0.0 3,-0.0 -51,-0.0 0.519 118.2 57.7 -77.9 -5.9 -8.6 -8.8 -5.1 54 54 A S S S+ 0 0 110 2,-0.1 -1,-0.2 -53,-0.1 -3,-0.0 0.674 85.0 88.2 -97.7 -22.7 -9.9 -8.5 -1.5 55 55 A T S S- 0 0 10 -3,-0.3 -21,-0.1 -54,-0.1 -4,-0.0 -0.694 84.6-118.7 -85.3 121.1 -7.2 -6.2 -0.3 56 56 A P - 0 0 44 0, 0.0 -50,-0.5 0, 0.0 2,-0.4 -0.229 26.9-155.3 -62.4 143.8 -8.2 -2.5 -0.9 57 57 A T - 0 0 35 2,-0.2 -52,-0.1 -52,-0.1 -54,-0.1 -0.948 36.1 -53.2-125.7 140.0 -6.0 -0.5 -3.1 58 58 A Y S S+ 0 0 69 -54,-1.0 -54,-0.3 -2,-0.4 2,-0.1 -0.279 112.7 40.3 -58.8 136.6 -5.5 3.3 -3.1 59 59 A P S S- 0 0 72 0, 0.0 -2,-0.2 0, 0.0 5,-0.1 0.586 86.5-129.3 -95.4 165.4 -7.6 5.1 -3.4 60 60 A L - 0 0 16 3,-0.6 -2,-0.1 -49,-0.3 -53,-0.1 -0.272 11.9-131.4 -66.3 150.5 -10.5 3.9 -1.2 61 61 A P S S+ 0 0 132 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.258 106.7 45.5 -85.7 10.6 -14.0 3.7 -2.8 62 62 A N S S+ 0 0 133 1,-0.4 2,-0.3 0, 0.0 -54,-0.0 0.706 122.1 6.4-112.7 -56.5 -15.3 5.5 0.3 63 63 A K - 0 0 101 -51,-0.0 -3,-0.6 0, 0.0 -1,-0.4 -0.952 61.1-141.9-135.9 151.2 -12.9 8.4 0.9 64 64 A S + 0 0 83 -2,-0.3 2,-0.2 -5,-0.1 -52,-0.2 -0.675 21.2 168.0-107.3 163.4 -10.0 10.0 -0.8 65 65 A a 0 0 46 -54,-0.4 -53,-0.1 1,-0.3 -54,-0.0 -0.806 360.0 360.0-151.6-167.3 -6.8 11.5 0.7 66 66 A S 0 0 120 -2,-0.2 -1,-0.3 -53,-0.1 -53,-0.2 0.771 360.0 360.0 -88.5 360.0 -3.4 12.7 -0.4