==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 24-AUG-11 2LI7 . COMPND 2 MOLECULE: BETA-MAMMAL TOXIN CSS2; . SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES SUFFUSUS SUFFUSUS; . AUTHOR F.DEL RIO-PORTILLA,A.L.SAUCEDO,G.CORZO,M.DELEPIERRE,L.D.POSS . 66 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4731.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 28 42.4 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 . 10 15.2 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 . 1 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 1.5 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 . 3 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 12.1 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 1 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 . 1 1 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 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 0 141 0, 0.0 50,-2.4 0, 0.0 49,-0.4 0.000 360.0 360.0 360.0 52.3 25.9 33.5 37.8 2 2 A E + 0 0 108 47,-0.2 47,-0.2 48,-0.2 2,-0.2 -0.893 360.0 130.9-142.9 171.2 27.9 31.9 34.9 3 3 A G E -A 48 0A 4 45,-2.1 45,-3.0 -2,-0.2 2,-0.3 -0.854 53.2 -54.4 160.1 179.6 30.5 29.1 34.1 4 4 A Y E -AB 47 58A 1 54,-0.5 54,-2.5 43,-0.2 2,-0.4 -0.618 61.1-108.6 -77.7 130.4 31.8 26.1 32.1 5 5 A L - 0 0 0 41,-1.6 8,-0.4 -2,-0.3 2,-0.2 -0.433 27.9-139.5 -66.8 115.9 29.2 23.2 31.9 6 6 A V - 0 0 29 50,-0.5 6,-0.2 -2,-0.4 -1,-0.1 -0.516 23.9-117.9 -72.6 138.6 30.3 20.1 34.0 7 7 A S - 0 0 22 4,-2.8 4,-0.2 -2,-0.2 6,-0.1 -0.215 8.5-124.7 -70.3 162.5 29.6 16.7 32.4 8 8 A K S S- 0 0 152 2,-0.1 -1,-0.1 1,-0.1 5,-0.1 0.841 105.7 -0.3 -69.7 -33.5 27.4 13.8 33.6 9 9 A S S S+ 0 0 114 3,-0.1 3,-0.1 2,-0.0 4,-0.1 0.622 129.3 50.5-130.0 -26.9 30.3 11.4 33.4 10 10 A T S S- 0 0 61 1,-0.2 2,-1.4 2,-0.2 -2,-0.1 0.313 83.3-129.3-113.9 3.9 33.7 12.9 32.3 11 11 A G S S+ 0 0 29 -4,-0.2 -4,-2.8 47,-0.0 -1,-0.2 -0.658 93.2 55.1 74.5 -87.0 34.3 16.1 34.4 12 12 A a S S- 0 0 16 -2,-1.4 -2,-0.2 -6,-0.2 -3,-0.1 -0.391 91.2-120.2 -67.4 150.2 34.9 18.3 31.3 13 13 A K - 0 0 26 -8,-0.4 2,-0.1 1,-0.1 -1,-0.1 -0.237 27.9 -99.1 -80.2 172.4 32.2 18.4 28.5 14 14 A Y - 0 0 175 1,-0.1 32,-0.5 -2,-0.1 -1,-0.1 -0.434 52.6 -74.9 -89.8 169.9 32.7 17.5 24.8 15 15 A E - 0 0 153 30,-0.1 30,-0.3 -2,-0.1 -1,-0.1 -0.258 48.1-108.5 -77.5 156.5 33.3 20.0 21.9 16 16 A b - 0 0 23 28,-2.7 -1,-0.1 1,-0.1 3,-0.1 -0.321 4.7-142.3 -87.8 159.4 30.8 22.4 20.3 17 17 A L S S+ 0 0 122 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.837 80.6 18.3 -80.9 -41.9 29.0 22.5 16.9 18 18 A K - 0 0 118 2,-0.1 23,-0.3 0, 0.0 2,-0.2 -1.000 59.5-140.2-146.8 133.7 29.0 26.3 16.2 19 19 A L S S+ 0 0 101 -2,-0.3 2,-0.1 -3,-0.1 23,-0.1 -0.661 79.1 20.2 -89.8 152.3 30.7 29.5 17.3 20 20 A G S S+ 0 0 58 21,-0.4 21,-0.4 -2,-0.2 2,-0.2 -0.413 121.4 1.6 73.4-162.2 28.4 32.6 17.7 21 21 A D S S+ 0 0 168 -2,-0.1 2,-0.3 19,-0.1 19,-0.1 -0.363 80.2 146.9 -64.5 124.6 24.5 32.2 18.1 22 22 A N - 0 0 22 -2,-0.2 4,-0.4 1,-0.1 -2,-0.1 -0.975 51.2-140.0-151.9 158.9 23.4 28.5 18.2 23 23 A D S > S+ 0 0 101 -2,-0.3 4,-2.6 2,-0.1 5,-0.3 0.722 92.2 78.9 -89.9 -26.4 20.7 26.2 19.7 24 24 A Y H > S+ 0 0 69 1,-0.2 4,-0.8 2,-0.2 -1,-0.1 0.859 102.3 33.4 -53.6 -46.9 23.3 23.3 20.3 25 25 A c H > S+ 0 0 0 2,-0.2 4,-1.9 -7,-0.1 -1,-0.2 0.847 114.4 59.3 -80.2 -31.9 24.8 24.9 23.5 26 26 A L H > S+ 0 0 47 -4,-0.4 4,-2.4 1,-0.2 -2,-0.2 0.936 108.4 44.0 -65.4 -43.7 21.5 26.5 24.7 27 27 A R H X S+ 0 0 132 -4,-2.6 4,-1.2 1,-0.2 -1,-0.2 0.863 111.3 56.5 -63.2 -34.5 19.7 23.1 24.9 28 28 A E H < S+ 0 0 46 -4,-0.8 -2,-0.2 -5,-0.3 -1,-0.2 0.830 111.8 41.3 -69.6 -34.8 22.9 21.7 26.6 29 29 A d H >X S+ 0 0 0 -4,-1.9 4,-2.7 -3,-0.2 3,-2.2 0.919 108.7 58.9 -73.5 -48.3 22.7 24.3 29.4 30 30 A K H 3X S+ 0 0 93 -4,-2.4 4,-0.8 1,-0.3 -2,-0.2 0.738 101.3 56.2 -60.6 -24.2 18.9 24.2 29.9 31 31 A Q H 3< S+ 0 0 110 -4,-1.2 -1,-0.3 2,-0.1 -2,-0.1 0.496 119.6 30.5 -84.7 -6.2 19.1 20.4 30.7 32 32 A Q H <4 S+ 0 0 77 -3,-2.2 -2,-0.2 2,-0.2 -1,-0.1 0.694 130.6 30.7-109.1 -39.8 21.6 21.1 33.6 33 33 A Y H < S- 0 0 20 -4,-2.7 -3,-0.2 1,-0.3 19,-0.2 0.204 113.1 -90.2-117.6 10.6 20.7 24.6 34.9 34 34 A G >< - 0 0 29 -4,-0.8 3,-1.5 -5,-0.3 -1,-0.3 0.088 46.4 -74.6 86.6 158.6 16.9 24.9 34.3 35 35 A K T 3 S+ 0 0 171 1,-0.3 -1,-0.1 -4,-0.1 -5,-0.1 0.662 124.9 56.1 -66.2 -20.9 14.8 26.3 31.3 36 36 A S T 3 S+ 0 0 70 -3,-0.2 -1,-0.3 -6,-0.1 -2,-0.1 0.612 84.4 110.6 -85.0 -15.0 15.5 30.0 31.9 37 37 A S < - 0 0 5 -3,-1.5 13,-0.2 -7,-0.1 2,-0.2 -0.202 55.2-147.0 -64.3 149.4 19.4 29.6 31.8 38 38 A G E +C 49 0A 17 11,-2.5 11,-2.1 -9,-0.1 2,-0.3 -0.518 18.2 173.4-104.5 177.6 21.5 30.9 28.8 39 39 A G E -C 48 0A 23 9,-0.3 2,-0.3 -2,-0.2 9,-0.3 -0.946 15.2-177.0 178.8 162.2 24.7 29.7 27.1 40 40 A Y E -C 47 0A 109 7,-2.4 7,-3.3 -2,-0.3 2,-0.6 -0.959 42.8 -93.7-153.9 161.8 27.3 30.0 24.3 41 41 A b E -C 46 0A 10 -21,-0.4 -21,-0.4 -23,-0.3 5,-0.2 -0.796 31.8-160.5 -82.9 120.7 30.4 28.1 23.0 42 42 A Y - 0 0 56 3,-1.9 -1,-0.2 -2,-0.6 4,-0.1 0.912 68.3 -57.6 -71.9 -41.0 33.4 29.9 24.7 43 43 A A S S+ 0 0 44 2,-0.5 -2,-0.1 -24,-0.0 3,-0.1 0.126 128.3 8.4-164.4 -42.0 36.0 28.6 22.2 44 44 A F S S+ 0 0 115 1,-0.3 -28,-2.7 22,-0.1 2,-0.2 0.679 124.3 17.0-122.7 -34.3 35.8 24.7 22.3 45 45 A A S S- 0 0 0 -30,-0.3 -3,-1.9 21,-0.1 -2,-0.5 -0.821 90.0 -66.0-143.1 173.6 32.8 23.7 24.4 46 46 A c E - C 0 41A 3 -32,-0.5 -41,-1.6 -2,-0.2 2,-0.3 -0.522 39.1-170.7 -78.8 126.2 29.5 25.0 25.9 47 47 A W E -AC 4 40A 65 -7,-3.3 -7,-2.4 -2,-0.4 2,-0.3 -0.858 14.2-143.4-108.7 145.2 29.5 27.7 28.7 48 48 A d E -AC 3 39A 0 -45,-3.0 -45,-2.1 -2,-0.3 -9,-0.3 -0.809 14.7-172.3-122.8 152.8 26.3 28.7 30.6 49 49 A T E + C 0 38A 38 -11,-2.1 -11,-2.5 -2,-0.3 -47,-0.2 -0.816 59.7 42.6-139.9 168.8 24.8 32.0 31.9 50 50 A H S S+ 0 0 106 -49,-0.4 -48,-0.2 -2,-0.2 -1,-0.1 0.801 81.6 164.7 56.1 33.2 21.9 33.3 34.1 51 51 A L - 0 0 12 -50,-2.4 2,-0.2 -3,-0.1 -1,-0.1 -0.100 45.3 -95.4 -71.3 167.1 22.5 30.4 36.5 52 52 A Y > - 0 0 175 -19,-0.2 3,-1.8 1,-0.1 -1,-0.1 -0.632 38.3-117.6 -74.8 147.2 21.3 29.9 40.1 53 53 A E T 3 S+ 0 0 192 1,-0.3 -1,-0.1 -2,-0.2 -51,-0.1 0.679 113.2 52.0 -69.5 -16.2 24.0 31.0 42.7 54 54 A Q T 3 S+ 0 0 184 2,-0.1 -1,-0.3 -53,-0.0 2,-0.1 0.329 83.8 126.0 -96.7 5.5 24.5 27.4 44.1 55 55 A A < - 0 0 37 -3,-1.8 2,-0.4 1,-0.1 -53,-0.1 -0.334 59.4-123.8 -67.4 146.3 25.0 25.9 40.6 56 56 A V + 0 0 104 -2,-0.1 -50,-0.5 -50,-0.1 2,-0.3 -0.787 30.7 177.8 -98.8 132.9 28.2 23.8 40.0 57 57 A V - 0 0 55 -2,-0.4 -52,-0.2 -52,-0.1 -54,-0.0 -0.957 33.7-100.7-137.4 147.8 30.7 24.7 37.1 58 58 A W B -B 4 0A 35 -54,-2.5 2,-2.0 -2,-0.3 -54,-0.5 -0.491 33.2-119.5 -77.9 137.2 34.0 23.2 35.9 59 59 A P >> + 0 0 57 0, 0.0 3,-2.3 0, 0.0 4,-2.2 -0.418 36.8 174.3 -83.0 74.0 37.3 25.0 37.0 60 60 A L T 34 S+ 0 0 48 -2,-2.0 5,-0.1 1,-0.3 -2,-0.0 0.768 76.4 51.0 -51.1 -37.2 38.7 25.9 33.5 61 61 A P T 34 S+ 0 0 138 0, 0.0 -1,-0.3 0, 0.0 3,-0.1 0.433 118.9 38.9 -83.6 2.5 41.7 28.1 34.9 62 62 A N T <4 S+ 0 0 134 -3,-2.3 2,-0.3 1,-0.3 -2,-0.2 0.639 122.5 34.7-114.5 -29.0 42.7 25.2 37.3 63 63 A K < - 0 0 109 -4,-2.2 2,-0.4 -5,-0.0 -1,-0.3 -0.955 67.1-154.9-129.4 146.3 42.1 22.1 35.0 64 64 A T + 0 0 130 -2,-0.3 -52,-0.1 1,-0.1 -4,-0.0 -0.986 36.4 131.9-130.7 133.3 42.5 21.6 31.2 65 65 A a 0 0 66 -2,-0.4 -1,-0.1 1,-0.4 -5,-0.0 0.470 360.0 360.0-145.3 -36.0 40.8 19.2 28.9 66 66 A N 0 0 56 -52,-0.1 -1,-0.4 -21,-0.0 -21,-0.1 -0.866 360.0 360.0-118.6 360.0 39.5 21.2 25.8